HEADER UNKNOWN FUNCTION 29-JUL-08 3DZA COMPND UNCHARACTERIZED PUTATIVE MEMBRANE PROTEIN; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: KLEBSIELLA PNEUMONIAE SUBSP. PNEUMONIAE MGH SOURCE 3 78578; SOURCE 4 ORGANISM_TAXID: 272620; SOURCE 5 GENE: YP_001337144.1, YFDX, KPN78578_34530, KPN_03482; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 65 8 HET MSE A 113 8 HET MSE A 174 8 HET MSE A 215 8 HET MSE B 65 8 HET MSE B 113 8 HET MSE B 174 8 HET MSE B 215 13 HET MSE C 65 8 HET MSE C 113 8 HET MSE C 174 8 HET MSE C 215 8 HET MSE D 65 8 HET MSE D 113 8 HET MSE D 174 8 HET MSE D 215 8 HET ZN A 501 1 HET ZN A 502 1 HET ZN A 503 1 HET ZN B 502 1 HET ZN B 503 1 HET ACT B 1 4 HET ACT B 3 4 HET ZN C 501 1 HET ZN C 503 1 HET ZN C 504 1 HET ZN C 505 1 HET ACT C 4 4 HET ZN D 502 1 HET ACT D 2 4 HET ACT D 5 4 HET EDO A 6 4 HET EDO A 12 4 HET EDO A 18 4 HET EDO A 19 4 HET EDO A 25 4 HET EDO B 14 4 HET EDO B 15 4 HET EDO B 21 4 HET EDO B 22 4 HET EDO B 24 4 HET EDO B 27 4 HET EDO B 29 4 HET EDO C 7 4 HET EDO C 11 4 HET EDO C 13 4 HET EDO C 20 4 HET EDO D 8 4 HET EDO D 9 4 HET EDO D 10 4 HET EDO D 16 4 HET EDO D 17 4 HET EDO D 23 4 HET EDO D 26 4 HET EDO D 28 4 SITE 1 AC1 6 HIS A 77 GLU B 169 HOH B 590 HOH B 597 SITE 1 AC2 6 GLU A 169 HOH A 547 HOH A 557 HOH A 574 SITE 1 AC3 6 ASP A 212 HOH A 565 HOH A 578 ASP D 212 SITE 1 AC4 5 GLU A 138 GLU B 138 HOH B 613 HOH B 632 SITE 1 AC5 6 ASP B 212 HOH B 539 HOH B 567 HOH B 576 SITE 1 AC6 6 EDO A 19 GLN B 79 PRO B 80 ASP B 81 SITE 1 AC7 8 THR A 45 ASN A 63 THR B 45 ASN B 63 SITE 1 AC8 5 HIS C 77 EDO D 16 GLU D 169 HOH D 730 SITE 1 AC9 4 ASP C 108 GLU C 214 HOH C 701 HOH C 717 SITE 1 BC1 4 ASP B 97 HOH B 696 GLU C 146 HOH C 657 SITE 1 BC2 5 EDO C 13 GLU C 169 HOH C 557 HOH C 566 SITE 1 BC3 6 GLN C 79 PRO C 80 ASP C 81 SER C 82 SITE 1 BC4 5 GLU C 138 GLU D 138 HOH D 823 HOH D 887 SITE 1 BC5 9 THR C 45 ASN C 63 THR D 45 ASN D 63 SITE 1 BC6 6 GLN D 79 PRO D 80 ASP D 81 SER D 82 SITE 1 BC7 6 TYR A 172 GLU A 206 ILE A 209 VAL A 211 SITE 1 BC8 6 ALA A 96 SER A 100 TRP A 101 HOH A 520 SITE 1 BC9 7 GLN A 178 LYS A 181 ALA A 182 GLN A 185 SITE 1 CC1 8 ALA A 149 GLY A 151 ACT B 1 GLY B 78 SITE 1 CC2 6 ALA A 62 ILE A 121 ASN A 122 HOH A 510 SITE 1 CC3 4 ASN B 122 HOH B 518 HOH B 521 HOH B 677 SITE 1 CC4 6 ALA B 96 SER B 100 TRP B 101 HOH B 514 SITE 1 CC5 3 EDO B 22 MSE B 215 ALA C 109 SITE 1 CC6 4 EDO B 21 ARG B 161 LYS C 85 HOH C 563 SITE 1 CC7 4 GLN A 69 TYR B 172 HOH B 730 HOH B 798 SITE 1 CC8 4 SER A 124 HOH A 708 HOH B 750 HOH B 781 SITE 1 CC9 5 GLU B 206 ILE B 209 VAL B 211 HOH B 534 SITE 1 DC1 5 ILE C 121 ASN C 122 HOH C 522 HOH C 527 SITE 1 DC2 7 LYS C 49 GLN C 60 ALA C 96 SER C 100 SITE 1 DC3 9 LEU C 55 VAL C 57 GLU C 169 GLN C 171 SITE 1 DC4 5 ASP B 130 LYS C 181 ALA C 182 GLN C 185 SITE 1 DC5 2 HOH D 717 HOH D 947 SITE 1 DC6 7 LYS D 49 ALA D 96 SER D 100 TRP D 101 SITE 1 DC7 6 ALA A 115 HOH A 598 GLN B 46 GLU B 50 SITE 1 DC8 7 HIS C 77 ZN C 501 LEU D 55 VAL D 57 SITE 1 DC9 5 ASP A 130 GLN D 178 ALA D 182 GLN D 185 SITE 1 EC1 3 GLN C 69 TYR D 172 HOH D 958 SITE 1 EC2 5 ILE D 121 ASN D 122 HOH D 725 HOH D 733 SITE 1 EC3 2 ARG A 161 MSE A 215 mALA.A 38 82.02 -15.07 1.74 82.32 -14.73 0.84 80.76 -14.48 3.76 81.23 -13.34 3.91 81.59 -15.57 3.07 82.79 -15.95 3.92 2 0 19.40-999 ?-999 ?-999 ? O2 EDO B 15 mPRO.A 39 79.52 -14.81 4.18 79.24 -15.75 4.02 79.22 -13.35 6.18 79.97 -14.11 6.82 78.68 -13.78 4.82 77.32 -14.48 4.97 3 0 16.99-999 ?-999 ?-999 ? O2 EDO B 15 mALA.A 40 78.85 -12.15 6.62 78.27 -11.63 5.99 78.81 -12.65 9.00 77.67 -13.14 8.95 79.26 -11.65 7.93 78.67 -10.24 8.20 2 0 16.11-999 ?-999 ?-999 ? O ACT B 1 mALA.A 41 79.70 -12.99 9.93 80.63 -12.68 9.75 78.54 -12.84 12.07 78.75 -11.63 12.04 79.30 -13.77 11.12 80.53 -14.34 11.83 2 0 13.48-999 ?-999 ?-999 ? O2 EDO B 15 mALA.A 42 77.67 -13.42 12.90 77.59 -14.41 12.78 77.93 -11.96 14.85 78.94 -12.55 15.25 76.92 -12.63 13.89 75.91 -13.50 14.64 2 0 10.74-999 ?-999 ?-999 ? OXT ACT B 3 mALA~A 43 77.68 -10.69 15.16 76.84 -10.36 14.75 77.61 -8.79 16.53 77.87 -7.60 16.44 78.56 -9.88 16.00 79.67 -9.28 15.18 2 0 8.65-999 ?-999 ?-999 ? O ACT B 3 mTHR~A 44 76.48 -9.25 17.05 76.50 -10.22 17.28 75.60 -7.23 18.19 75.20 -6.09 17.93 75.32 -8.38 17.26 74.13 -9.20 17.81 2 0 5.74-999 ?-999 ?-999 ? O ACT B 3 mTHR~A 45 76.30 -7.49 19.30 76.60 -8.44 19.40 77.43 -5.34 19.62 77.10 -4.16 19.72 76.58 -6.44 20.26 77.24 -7.02 21.53 2 0 -3.79-999 ?-999 ?-999 ? O ACT B 3s mGLN~A 46 78.49 -5.74 18.91 78.63 -6.72 18.89 78.62 -4.02 17.12 78.70 -2.81 17.01 79.36 -4.77 18.23 80.60 -5.49 17.70 2 0 7.54-999 ?-999 ?-999 ? O ACT B 3 mVAL~A 47 77.86 -4.75 16.30 77.84 -5.72 16.53 76.09 -3.12 15.68 75.99 -2.00 15.15 77.14 -4.16 15.18 76.49 -5.25 14.32 3 0 8.73-999 ?-999 ?-999 ? O ACT B 3 mGLN~A 48 75.30 -3.52 16.67 75.45 -4.46 16.97 74.94 -1.39 17.88 74.44 -0.30 17.76 74.29 -2.60 17.24 73.39 -3.33 18.23 2 0 7.09-999 ?-999 ?-999 ? O ACT B 3 mLYS~A 49 76.05 -1.59 18.58 76.38 -2.53 18.57 77.21 0.56 18.29 77.00 1.74 18.46 76.69 -0.47 19.29 77.85 -0.96 20.15 2 0 8.04-999 ?-999 ?-999 ? O ACT B 3 mGLU~A 50 77.94 0.10 17.28 78.07 -0.90 17.30 77.38 1.74 15.53 77.45 2.96 15.32 78.49 0.99 16.25 79.32 0.18 15.24 2 0 9.91-999 ?-999 ?-999 ? O ACT B 1 mALA~A 51 76.32 1.02 15.16 76.38 0.05 15.40 74.48 2.62 15.38 74.16 3.75 14.97 75.20 1.64 14.48 74.21 0.59 13.95 2 0 8.03-999 ?-999 ?-999 ? O ACT B 1 mALA~A 52 74.16 2.20 16.61 74.47 1.27 16.83 74.23 4.32 17.91 73.68 5.42 18.06 73.41 3.07 17.52 72.97 2.29 18.78 2 0 9.06-999 ?-999 ?-999 ? O1 EDO A 12 mASP~A 53 75.53 4.17 18.10 75.87 3.23 18.03 76.21 6.41 17.31 76.02 7.58 17.63 76.36 5.33 18.40 77.83 4.95 18.57 2 0 7.81-999 ?-999 ?-999 ? O1 EDO A 12 mVAL~A 54 76.30 6.04 16.03 76.47 5.06 15.90 74.68 7.53 14.78 74.43 8.52 14.10 76.13 7.05 14.95 76.72 6.56 13.59 3 0 8.41-999 ?-999 ?-999 ? O ACT B 1 mLEU~A 55 73.70 6.82 15.36 74.00 5.98 15.80 71.89 8.06 16.56 70.71 8.44 16.67 72.31 7.27 15.32 71.36 6.08 15.14 3 0 5.43-999 ?-999 ?-999 ? ZN ZN A 502 mGLN.A 56 72.82 8.27 17.50 73.72 7.90 17.27 71.42 8.27 19.57 70.56 8.89 20.22 72.51 8.99 18.74 72.15 10.45 18.42 2 0 6.41-999 ?-999 ?-999 ? ZN ZN A 502 mVAL.A 57 71.53 6.94 19.59 72.27 6.60 19.02 71.53 5.29 21.36 72.52 4.66 20.94 70.66 6.07 20.38 69.91 5.07 19.46 3 0 7.80-999 ?-999 ?-999 ? ZN ZN A 502 mALA~A 58 71.18 5.32 22.66 70.38 5.89 22.86 71.38 3.17 23.78 70.50 2.90 24.61 71.94 4.58 23.68 71.86 5.30 25.02 2 0 4.95-999 ?-999 ?-999 ? O1 EDO A 12 mVAL~A 59 71.89 2.27 22.94 72.61 2.61 22.33 71.61 0.23 24.29 70.86 -0.66 24.67 71.39 0.90 22.93 71.99 0.07 21.76 3 0 6.53-999 ?-999 ?-999 ? O1 EDO A 12 mGLN~A 60 72.60 0.71 25.05 73.17 1.42 24.62 71.58 0.41 27.27 71.24 -0.47 28.08 72.82 0.24 26.41 74.02 0.94 27.03 2 0 5.05-999 ?-999 ?-999 ? O1 EDO A 12 mGLY~A 61 70.87 1.52 27.05 71.28 2.17 26.42 68.50 0.75 27.26 67.78 0.18 28.11 69.60 1.73 27.70-999.99-999.99-999.99 1 0 6.67-999 ?-999 ?-999 ? O2 EDO A 25 mALA~A 62 68.36 0.54 25.96 68.95 1.10 25.38 67.74 -1.83 26.08 66.82 -2.58 26.45 67.42 -0.48 25.46 67.44 -0.53 23.94 2 0 -3.67-999 ?-999 ?-999 ? O2 EDO A 25s mASN~A 63 69.02 -2.16 26.16 69.66 -1.49 25.79 69.02 -3.54 28.24 68.51 -4.60 28.68 69.43 -3.42 26.77 70.92 -3.61 26.57 2 0 -6.02-999 ?-999 ?-999 ? CH3 ACT B 3s mALA~A 64 69.25 -2.46 28.99 69.73 -1.73 28.52 67.30 -2.59 30.52 66.83 -3.29 31.40 68.81 -2.39 30.39 69.26 -1.07 31.03 2 0 7.97-999 ?-999 ?-999 ? O2 EDO A 25 mMETA 65 66.54 -1.99 29.61 67.05 -1.47 28.93 64.61 -3.51 29.30 63.64 -4.03 29.87 65.07 -2.12 29.67 64.36 -1.09 28.78 2 0 5.63-999 ?-999 ?-999 ? O2 EDO A 25 mARG~A 66 65.29 -4.15 28.34 66.02 -3.61 27.92 65.28 -6.46 29.19 64.53 -7.40 29.50 64.94 -5.54 28.00 65.64 -6.01 26.72 2 0 6.42-999 ?-999 ?-999 ? O1 EDO A 25 mASP~A 67 66.39 -6.20 29.85 66.96 -5.47 29.46 65.56 -6.86 32.06 65.13 -7.86 32.66 66.73 -6.94 31.07 67.97 -6.41 31.79 2 0 9.55-999 ?-999 ?-999 ? CH3 ACT B 3 mILE~A 68 65.07 -5.63 32.26 65.54 -4.92 31.74 62.67 -6.14 32.77 62.01 -6.82 33.59 63.96 -5.36 33.18 63.70 -3.83 33.30 3 0 9.36-999 ?-999 ?-999 ? O1 EDO A 25 mGLN~A 69 62.36 -6.05 31.48 62.96 -5.43 30.98 61.34 -8.29 31.16 60.38 -8.93 31.64 61.25 -6.79 30.88 61.26 -6.56 29.38 2 0 -6.92-999 ?-999 ?-999 ? O1 EDO B 24s mPHE~A 70 62.50 -8.87 30.86 63.20 -8.25 30.50 62.70 -10.63 32.56 62.27 -11.71 32.93 62.71 -10.28 31.07 64.04 -10.70 30.44 3 0 9.14-999 ?-999 ?-999 ? C1 EDO B 24 mALA~A 71 63.17 -9.74 33.43 63.54 -8.92 32.99 61.69 -10.15 35.37 61.38 -11.08 36.13 63.14 -9.97 34.90 63.87 -8.83 35.70 2 0 12.13-999 ?-999 ?-999 ? O1 EDO B 24 mARG~A 72 60.78 -9.27 34.91 61.12 -8.55 34.32 58.83 -10.77 34.77 58.09 -11.48 35.48 59.40 -9.42 35.28 58.56 -8.24 34.77 2 0 11.13-999 ?-999 ?-999 ? ZN ZN A 501 mLEU~A 73 59.16 -11.12 33.53 59.72 -10.45 33.04 59.21 -13.52 33.86 58.47 -14.47 34.21 58.72 -12.39 32.96 59.26 -12.53 31.52 3 0 7.37-999 ?-999 ?-999 ? ZN ZN A 501 mALA~A 74 60.49 -13.46 34.20 60.95 -12.63 33.89 60.46 -14.72 36.34 60.20 -15.84 36.78 61.14 -14.53 34.98 62.67 -14.25 35.15 2 0 8.37-999 ?-999 ?-999 ? ZN ZN A 501 mLEU~A 75 60.14 -13.63 37.01 60.39 -12.78 36.54 58.20 -14.54 38.23 57.97 -15.41 39.08 59.48 -13.70 38.31 59.17 -12.31 38.83 3 0 10.52-999 ?-999 ?-999 ? ZN ZN A 501 mPHE~A 76 57.41 -14.28 37.21 57.77 -13.61 36.56 56.22 -16.33 36.47 55.19 -17.00 36.27 56.12 -14.95 37.06 55.15 -14.09 36.28 3 0 8.29-999 ?-999 ?-999 ? ZN ZN A 501 mHIS.A 77 57.43 -16.77 36.13 58.14 -16.06 36.12 58.32 -18.93 37.01 58.81 -20.04 36.86 57.68 -18.18 35.81 58.55 -18.31 34.55 3 0 -6.52-999 ?-999 ?-999 ? ZN ZN A 501s mGLY.A 78 58.34 -18.31 38.17 57.90 -17.41 38.17 60.46 -19.07 39.19 61.04 -20.04 39.63 58.95 -18.93 39.35-999.99-999.99-999.99 1 0 10.28-999 ?-999 ?-999 ? ZN ZN A 501 mGLN~A 79 61.07 -18.07 38.56 60.46 -17.33 38.27 63.20 -16.86 38.97 63.75 -16.01 38.27 62.51 -18.06 38.33 62.78 -18.12 36.83 2 0 10.94-999 ?-999 ?-999 ? ZN ZN A 501 mPRO~A 80 63.21 -16.81 40.32 62.81 -17.60 40.79 65.26 -15.39 40.76 65.72 -14.26 40.78 63.77 -15.64 41.01 63.49 -15.92 42.49 3 0 14.11-999 ?-999 ?-999 ? ZN ZN A 501 mASP~A 81 66.01 -16.47 40.58 65.51 -17.33 40.65 67.66 -15.70 38.96 68.54 -14.84 38.87 67.41 -16.41 40.30 67.96 -17.84 40.28 2 0 15.77-999 ?-999 ?-999 ? ZN ZN A 501 mSER~A 82 66.93 -16.09 37.92 66.33 -16.87 38.10 66.67 -13.92 36.82 67.32 -13.04 36.28 67.05 -15.40 36.62 66.14 -16.01 35.54 2 0 13.40-999 ?-999 ?-999 ? ZN ZN A 501 mALA~A 83 65.59 -13.66 37.55 65.12 -14.48 37.90 66.27 -11.47 38.46 66.53 -10.33 38.06 65.16 -12.28 37.81 63.86 -12.22 38.68 2 0 13.72-999 ?-999 ?-999 ? ZN ZN A 501 mLYS~A 84 66.98 -12.06 39.44 66.66 -12.98 39.67 69.24 -11.09 39.10 69.80 -9.97 39.07 68.11 -11.39 40.09 68.65 -12.24 41.24 2 0 16.55-999 ?-999 ?-999 ? O2 EDO A 18 mLYS~A 85 69.60 -12.09 38.31 69.09 -12.94 38.41 70.35 -10.78 36.37 71.22 -9.98 36.01 70.68 -11.89 37.36 71.03 -13.17 36.65 2 0 14.59-999 ?-999 ?-999 ? OXT ACT B 3 mLEU~A 86 69.09 -10.76 35.90 68.49 -11.47 36.30 68.63 -8.36 35.49 69.09 -7.38 34.86 68.65 -9.77 34.90 67.26 -10.15 34.37 3 0 12.46-999 ?-999 ?-999 ? OXT ACT B 3 mTHR~A 87 68.09 -8.24 36.70 67.75 -9.10 37.09 69.43 -6.44 37.74 69.72 -5.28 37.61 68.04 -6.93 37.37 67.06 -6.88 38.60 2 0 13.26-999 ?-999 ?-999 ? O2 EDO A 18 mASP~A 88 70.32 -7.34 38.15 69.96 -8.27 38.27 72.42 -6.50 37.11 73.17 -5.54 37.13 71.72 -6.98 38.39 72.51 -8.15 38.96 2 0 15.30-999 ?-999 ?-999 ? O2 EDO A 18 mASP~A 89 72.09 -7.14 35.99 71.46 -7.91 36.10 72.16 -5.32 34.35 72.92 -4.51 33.88 72.65 -6.71 34.72 72.31 -7.66 33.60 2 0 11.74-999 ?-999 ?-999 ? OXT ACT B 3 mALA~A 90 70.86 -5.08 34.55 70.34 -5.88 34.86 71.05 -2.69 35.16 71.43 -1.62 34.66 70.30 -3.72 34.33 68.80 -3.72 34.65 2 0 11.51-999 ?-999 ?-999 ? C2 EDO A 12 mALA~A 91 71.26 -3.00 36.44 70.87 -3.88 36.72 73.42 -1.84 36.82 73.87 -0.70 36.85 72.00 -2.12 37.33 72.06 -2.71 38.74 2 0 11.68-999 ?-999 ?-999 ? C2 EDO A 12 mALA~A 92 74.12 -2.87 36.35 73.64 -3.75 36.38 75.51 -1.80 34.61 76.36 -0.90 34.51 75.47 -2.70 35.85 76.14 -4.10 35.54 2 0 10.12-999 ?-999 ?-999 ? C2 EDO A 12 mLEU~A 93 74.56 -1.99 33.71 73.91 -2.71 33.96 74.17 0.28 32.78 74.81 1.21 32.24 74.48 -1.20 32.48 73.41 -1.81 31.57 3 0 6.95-999 ?-999 ?-999 ? C2 EDO A 12 mLEU~A 94 73.22 0.49 33.68 72.82 -0.34 34.06 73.92 2.54 34.86 73.94 3.76 34.91 72.83 1.83 34.06 71.52 1.79 34.85 3 0 6.97-999 ?-999 ?-999 ? C2 EDO A 12 mALA~A 95 74.77 1.77 35.53 74.57 0.80 35.45 77.05 2.92 35.49 78.00 3.50 36.06 75.90 2.34 36.32 76.47 1.29 37.24 2 0 8.06-999 ?-999 ?-999 ? C2 EDO A 12 mALA.A 96 77.01 2.73 34.17 76.31 2.09 33.87 77.94 4.89 33.62 76.90 5.47 33.98 77.94 3.40 33.27 77.56 3.18 31.82 2 0 -4.73-999 ?-999 ?-999 ? O2 EDO A 12s mASP~A 97 79.11 5.53 33.58 79.88 5.04 33.16 78.38 7.93 33.40 78.08 7.79 32.19 79.18 6.87 34.17 80.61 7.33 34.41 2 0 6.36-999 ?-999 ?-999 ? O2 EDO A 12 mASP~A 98 78.00 8.98 34.11 78.33 9.01 35.05 77.77 10.60 32.25 77.05 10.85 31.28 77.18 10.01 33.52 76.90 11.11 34.52 2 0 7.64-999 ?-999 ?-999 ? O2 EDO A 12 mALA~A 99 79.09 10.81 32.23 79.56 10.62 33.09 79.43 10.48 29.79 79.23 11.03 28.71 79.75 11.30 31.02 81.27 11.37 31.21 2 0 7.79-999 ?-999 ?-999 ? O2 EDO A 12 mSER~A 100 79.38 9.16 29.95 79.53 8.85 30.89 77.68 8.36 28.31 77.48 8.23 27.11 79.14 8.28 28.83 79.54 6.84 29.18 2 0 -4.36-999 ?-999 ?-999 ? O2 EDO A 12s mTRP~A 101 76.70 8.62 29.19 77.02 8.69 30.14 75.01 10.14 28.11 74.07 10.28 27.33 75.29 8.78 28.78 74.41 8.65 30.00 3 0 -4.34-999 ?-999 ?-999 ? C1 EDO A 12s mALA~A 102 75.87 11.12 28.41 76.71 10.80 28.84 75.31 12.80 26.64 74.40 13.58 26.32 75.60 12.54 28.12 76.80 13.40 28.61 2 0 7.81-999 ?-999 ?-999 ? C1 EDO A 12 mLYS~A 103 76.05 12.13 25.73 76.73 11.49 26.10 74.50 11.83 23.79 74.09 12.19 22.71 75.82 12.35 24.30 76.93 11.81 23.41 2 0 8.09-999 ?-999 ?-999 ? C1 EDO A 12 mPHE.A 104 73.83 11.01 24.60 74.29 10.81 25.46 71.35 11.14 24.94 70.21 10.79 24.69 72.53 10.47 24.23 72.52 8.99 24.52 3 0 7.18-999 ?-999 ?-999 ? C1 EDO A 12 mVAL.A 105 71.64 12.11 25.80 72.62 12.26 25.93 69.86 13.84 25.52 70.50 14.61 24.76 70.59 12.89 26.47 71.18 13.62 27.72 3 0 9.66-999 ?-999 ?-999 ? C1 EDO A 12 mLYS.A 106 68.52 13.79 25.56 68.16 13.07 26.15 67.56 15.95 25.66 66.74 16.01 26.56 67.68 14.72 24.79 66.31 14.13 24.49 2 0 11.05-999 ?-999 ?-999 ? ZN ZN A 503 mTHR.A 107 68.43 16.93 25.45 68.94 16.87 24.59 67.34 18.89 26.40 66.97 19.47 27.44 68.57 17.99 26.44 69.84 18.83 26.21 2 0 11.01-999 ?-999 ?-999 ? O1 EDO D 10 mASP.A 108 66.72 18.97 25.22 67.18 18.46 24.49 64.18 18.94 25.10 63.16 19.35 24.54 65.48 19.74 25.00 65.52 20.44 23.64 2 0 9.80-999 ?-999 ?-999 ? ZN ZN A 503 mALA.A 109 64.23 17.81 25.81 65.14 17.57 26.13 62.01 17.87 26.81 62.33 18.42 27.88 63.04 17.00 26.09 63.42 15.82 26.94 2 0 7.57-999 ?-999 ?-999 ? ZN ZN A 503 mLYS.A 110 60.81 17.98 26.22 60.72 17.41 25.40 58.67 18.15 27.59 58.02 18.81 28.40 59.74 18.84 26.73 59.07 19.58 25.57 2 0 6.65-999 ?-999 ?-999 ? ZN ZN A 503 mALA.A 111 58.47 16.84 27.42 59.02 16.42 26.69 58.34 15.23 29.18 58.90 14.23 28.77 57.53 16.09 28.25 56.61 15.22 27.39 2 0 6.93-999 ?-999 ?-999 ? ZN ZN A 503 mLYS.A 112 58.45 15.66 30.42 58.03 16.56 30.58 58.16 14.56 32.57 57.36 15.40 32.99 59.11 14.91 31.45 60.26 15.72 32.01 2 0 5.01-999 ?-999 ?-999 ? C1 EDO D 10 mMETA 113 58.26 13.33 33.06 58.87 12.72 32.55 58.15 13.43 35.55 57.46 13.72 36.55 57.50 12.95 34.25 57.27 11.45 34.28 2 0 5.80-999 ?-999 ?-999 ? C2 EDO D 10 mILE.A 114 59.48 13.44 35.56 59.90 13.10 34.71 61.40 14.69 36.20 61.80 14.57 35.06 60.23 13.90 36.71 60.74 12.74 37.59 3 0 4.64-999 ?-999 ?-999 ? C2 EDO D 10 mALA.A 115 61.98 15.51 37.07 61.57 15.52 37.98 64.29 15.31 36.62 64.68 14.74 37.63 63.13 16.30 36.69 63.35 17.42 37.72 2 0 -3.67-999 ?-999 ?-999 ? O1 EDO D 10s mASP.A 116 64.77 15.06 35.42 64.34 15.60 34.70 66.46 14.34 33.82 65.94 15.13 33.01 65.82 14.08 35.18 65.22 12.65 35.25 2 0 6.58-999 ?-999 ?-999 ? O1 EDO D 10 mARG.A 117 67.57 13.66 33.59 67.94 13.21 34.40 67.54 12.42 31.54 67.69 11.26 31.93 68.21 13.56 32.31 69.70 13.23 32.50 2 0 9.01-999 ?-999 ?-999 ? O1 EDO D 10 mTYR^A 118 66.81 12.76 30.47 66.76 13.74 30.30 67.06 11.35 28.48 67.47 12.20 27.67 66.15 11.74 29.65 64.79 12.23 29.15 3 0 10.08-999 ?-999 ?-999 ? C1 EDO D 10 mVAL^A 119 67.38 10.07 28.43 66.96 9.53 29.16 67.46 8.86 26.30 66.46 8.16 26.57 68.26 9.49 27.43 69.14 8.38 28.11 3 0 8.88-999 ?-999 ?-999 ? C1 EDO A 12 mILE^A 120 67.85 9.13 25.07 68.58 9.80 25.01 67.81 7.06 23.89 68.98 6.89 23.55 67.23 8.46 23.91 67.51 9.17 22.57 3 0 8.74-999 ?-999 ?-999 ? C2 EDO A 25 mILE^A 121 67.02 6.08 24.35 66.10 6.38 24.60 67.03 3.80 23.31 67.54 2.69 23.14 67.50 4.70 24.47 67.12 4.05 25.81 3 0 -5.82-999 ?-999 ?-999 ? O2 EDO A 25s mASN^A 122 66.06 4.27 22.56 65.73 5.18 22.81 64.84 4.47 20.49 64.41 5.53 20.86 65.54 3.51 21.45 64.57 2.43 21.95 2 0 -4.93-999 ?-999 ?-999 ? O2 EDO A 25s mALA^A 123 64.74 4.07 19.23 65.16 3.17 19.06 63.72 3.96 17.07 64.36 2.91 16.83 64.09 4.88 18.22 65.01 6.02 17.74 2 0 6.67-999 ?-999 ?-999 ? O1 EDO B 27 mSER^A 124 62.69 4.38 16.35 62.29 5.24 16.66 61.59 4.55 14.17 61.25 5.70 14.50 62.21 3.62 15.21 61.18 2.61 15.68 2 0 -5.01-999 ?-999 ?-999 ? C1 EDO B 27s mILE^A 125 61.44 4.06 12.95 61.75 3.11 12.84 59.36 4.77 11.88 58.80 3.67 11.95 60.86 4.85 11.86 61.38 4.34 10.50 3 0 7.38-999 ?-999 ?-999 ? C1 EDO B 27 mALA^A 126 58.70 5.93 11.82 59.28 6.73 11.99 57.11 6.47 10.10 57.73 7.46 9.68 57.26 6.02 11.55 56.58 7.05 12.52 2 0 8.89-999 ?-999 ?-999 ? C1 EDO B 27 mLEU^A 127 56.32 5.73 9.32 55.81 5.03 9.82 54.80 5.85 7.40 54.07 4.95 7.78 56.23 5.93 7.87 57.11 4.90 7.13 3 0 10.96-999 ?-999 ?-999 ? O1 EDO D 8 mSER^A 128 54.41 6.82 6.56 55.11 7.50 6.37 53.12 7.24 4.51 53.73 8.24 4.12 53.07 6.86 5.99 52.18 7.85 6.74 2 0 8.42-999 ?-999 ?-999 ? C1 EDO D 17 mGLU.A 129 52.50 6.38 3.69 52.23 5.53 4.14 50.96 5.92 1.88 50.42 5.16 2.67 52.23 6.67 2.28 53.41 6.29 1.39 2 0 5.86-999 ?-999 ?-999 ? C2 EDO D 17 mASP.A 130 50.49 6.14 0.67 51.07 6.73 0.10 49.37 4.21 -0.50 48.35 3.56 -0.77 49.23 5.54 0.23 48.39 6.51 -0.61 2 0 -4.57-999 ?-999 ?-999 ? O1 EDO D 17s mTYR.A 131 50.61 3.84 -0.82 51.29 4.53 -0.60 50.46 2.44 -2.86 50.46 1.33 -3.42 50.95 2.55 -1.41 50.53 1.35 -0.54 3 0 8.26-999 ?-999 ?-999 ? O1 EDO D 17 mVAL.A 132 50.05 3.58 -3.43 50.03 4.37 -2.81 50.85 4.22 -5.63 51.32 5.32 -5.38 49.67 3.66 -4.84 48.44 4.57 -5.03 3 0 7.65-999 ?-999 ?-999 ? O2 EDO D 17 mALA.A 133 51.32 3.44 -6.59 50.89 2.55 -6.68 51.92 4.99 -8.41 50.83 4.90 -8.99 52.41 3.92 -7.44 53.08 2.74 -8.19 2 0 9.84-999 ?-999 ?-999 ? O2 EDO D 17 mTHR~A 134 52.72 6.03 -8.56 53.49 6.04 -7.92 53.83 7.40 -10.15 54.85 7.15 -9.55 52.48 7.06 -9.56 51.87 8.37 -8.98 2 0 9.84-999 ?-999 ?-999 ? O2 EDO D 17 mPRO~A 135 53.84 7.97 -11.35 52.95 8.07 -11.82 55.89 9.37 -11.01 57.08 9.27 -10.86 55.13 8.40 -11.89 54.76 9.05 -13.24 3 0 12.82-999 ?-999 ?-999 ? O2 EDO D 17 mGLU~A 136 55.18 10.31 -10.41 54.20 10.30 -10.63 56.45 10.58 -8.30 57.57 10.90 -7.95 55.80 11.26 -9.52 54.76 12.30 -9.12 2 0 11.31-999 ?-999 ?-999 ? O2 EDO D 17 mLYS~A 137 55.77 9.60 -7.71 54.87 9.42 -8.09 57.53 8.00 -7.00 58.55 7.94 -6.27 56.34 8.86 -6.59 55.27 7.99 -5.93 2 0 9.98-999 ?-999 ?-999 ? O2 EDO D 17 mGLU~A 138 57.43 7.35 -8.16 56.57 7.49 -8.65 59.77 7.34 -8.82 60.82 6.95 -8.38 58.51 6.51 -8.65 58.13 5.81 -9.94 2 0 -13.37-999 ?-999 ?-999 ? O2 EDO D 17s mSER~A 139 59.62 8.48 -9.48 58.70 8.65 -9.82 61.32 9.91 -8.34 62.54 9.95 -8.16 60.74 9.38 -9.66 60.32 10.52 -10.57 2 0 15.27-999 ?-999 ?-999 ? O2 EDO D 17 mALA~A 140 60.44 10.27 -7.41 59.48 10.15 -7.68 61.60 9.72 -5.32 62.63 9.98 -4.70 60.84 10.80 -6.11 59.64 11.30 -5.34 2 0 13.68-999 ?-999 ?-999 ? C2 EDO D 17 mILE~A 141 61.11 8.48 -5.37 60.28 8.37 -5.92 63.19 7.17 -5.21 64.13 7.01 -4.44 61.78 7.39 -4.65 60.91 6.09 -4.65 3 0 14.32-999 ?-999 ?-999 ? C2 EDO D 17 mGLN~A 142 63.35 7.20 -6.53 62.51 7.37 -7.04 65.62 8.12 -6.74 66.77 7.89 -6.33 64.67 6.98 -7.14 64.53 6.89 -8.66 2 0 15.63-999 ?-999 ?-999 ? C2 EDO A 19 mSER~A 143 65.13 9.33 -6.84 64.20 9.36 -7.22 66.31 10.42 -4.96 67.48 10.67 -4.61 65.88 10.51 -6.43 65.03 11.75 -6.66 2 0 14.59-999 ?-999 ?-999 ? C1 EDO A 19 mALA~A 144 65.36 10.07 -4.08 64.46 9.94 -4.48 66.73 8.85 -2.41 67.64 9.07 -1.60 65.65 9.91 -2.65 64.38 9.55 -1.88 2 0 12.63-999 ?-999 ?-999 ? C1 EDO A 19 mASN~A 145 66.61 7.72 -3.10 65.80 7.67 -3.68 68.98 7.16 -3.33 69.94 6.85 -2.63 67.60 6.66 -3.00 67.25 5.46 -3.88 2 0 10.91-999 ?-999 ?-999 ? C2 EDO A 19 mGLU~A 146 69.09 7.93 -4.41 68.22 8.10 -4.89 70.95 9.47 -3.81 72.15 9.50 -3.54 70.39 8.47 -4.84 70.24 9.15 -6.22 2 0 9.99-999 ?-999 ?-999 ? C2 EDO A 19 mLYS~A 147 70.07 10.26 -3.20 69.13 10.15 -3.53 70.96 10.45 -0.89 72.00 10.76 -0.34 70.47 11.19 -2.14 69.32 12.13 -1.80 2 0 8.73-999 ?-999 ?-999 ? C1 EDO A 19 mLEU~A 148 70.22 9.41 -0.46 69.40 9.23 -1.00 71.97 7.94 0.45 72.77 7.79 1.38 70.63 8.64 0.71 69.55 7.61 1.10 3 0 6.62-999 ?-999 ?-999 ? C1 EDO A 19 mALA~A 149 72.20 7.50 -0.79 71.44 7.63 -1.42 74.65 7.79 -0.85 75.73 7.32 -0.49 73.48 6.87 -1.15 73.50 6.47 -2.63 2 0 -5.02-999 ?-999 ?-999 ? C2 EDO A 19s mLYS.A 150 74.42 9.10 -0.99 73.49 9.33 -1.26 75.37 10.77 0.62 76.05 11.75 0.88 75.48 10.08 -0.75 75.53 11.11 -1.90 2 0 4.40-999 ?-999 ?-999 ? C1 EDO A 19 mGLY.A 151 74.52 10.23 1.50 74.02 9.44 1.15 73.58 12.07 2.95 73.62 12.75 3.99 74.36 10.77 2.85-999.99-999.99-999.99 1 0 -3.82-999 ?-999 ?-999 ? C1 EDO A 19s mASP~A 152 72.86 12.42 1.88 72.95 11.77 1.12 70.67 13.32 2.42 69.68 13.23 1.72 72.04 13.63 1.83 71.95 14.16 0.40 2 0 7.56-999 ?-999 ?-999 ? C1 EDO A 19 mGLN~A 153 70.64 13.17 3.74 71.53 13.30 4.19 68.29 13.90 4.24 67.14 13.57 3.93 69.39 12.84 4.45 69.67 12.68 5.94 2 0 9.13-999 ?-999 ?-999 ? C1 EDO A 19 mLYS~A 154 68.63 15.16 4.48 69.58 15.31 4.77 67.04 16.23 2.92 65.82 16.34 2.78 67.65 16.24 4.32 68.24 17.62 4.62 2 0 9.87-999 ?-999 ?-999 ? O2 EDO D 28 mGLY~A 155 67.87 16.14 1.89 68.84 16.06 2.13 66.44 14.99 0.26 65.41 15.13 -0.39 67.36 16.16 0.53-999.99-999.99-999.99 1 0 11.14-999 ?-999 ?-999 ? O2 EDO D 28 mALA~A 156 66.83 13.82 0.75 67.71 13.85 1.22 64.67 12.73 1.30 63.65 12.49 0.68 66.00 12.61 0.62 66.76 11.37 1.11 2 0 12.04-999 ?-999 ?-999 ? C1 EDO A 19 mILE~A 157 64.66 13.14 2.57 65.56 13.35 2.96 62.48 14.29 2.67 61.28 14.06 2.51 63.41 13.25 3.31 63.67 13.58 4.81 3 0 9.11-999 ?-999 ?-999 ? O2 EDO D 28 mASP~A 158 63.04 15.42 2.26 64.03 15.48 2.43 61.66 16.00 0.29 60.49 16.25 -0.01 62.26 16.47 1.63 63.11 17.72 1.41 2 0 7.13-999 ?-999 ?-999 ? O2 EDO D 28 mTHR~A 159 62.44 15.27 -0.50 63.37 15.14 -0.14 60.81 13.76 -1.59 59.81 13.83 -2.28 61.96 14.74 -1.76 63.11 14.12 -2.53 2 0 10.53-999 ?-999 ?-999 ? O2 EDO D 28 mLEU~A 160 60.94 12.86 -0.61 61.81 12.90 -0.12 58.61 12.66 0.17 57.47 12.36 -0.24 59.87 11.92 -0.31 60.36 10.93 0.73 3 0 11.06-999 ?-999 ?-999 ? O2 EDO D 28 mARG~A 161 58.83 13.61 1.08 59.79 13.73 1.32 56.91 15.05 0.56 55.70 15.01 0.61 57.73 14.39 1.65 58.23 15.46 2.64 2 0 -7.83-999 ?-999 ?-999 ? C1 EDO D 28s mLEU~A 162 57.57 15.66 -0.44 58.57 15.58 -0.38 56.07 15.43 -2.39 55.09 15.85 -3.00 56.87 16.39 -1.50 57.84 17.21 -2.36 3 0 9.31-999 ?-999 ?-999 ? O2 EDO D 28 mALA~A 163 56.47 14.15 -2.42 57.31 13.99 -1.91 54.71 12.37 -2.32 54.15 11.40 -2.78 55.76 13.09 -3.15 56.72 12.10 -3.71 2 0 8.26-999 ?-999 ?-999 ? C2 EDO D 17 mGLY.A 164 54.45 12.83 -1.08 54.99 13.62 -0.80 53.90 11.00 0.56 53.09 10.18 0.97 53.43 12.20 -0.25-999.99-999.99-999.99 1 0 5.22-999 ?-999 ?-999 ? C2 EDO D 17 mILE.A 165 55.20 10.90 0.77 55.74 11.60 0.32 56.34 10.51 2.83 57.32 11.26 2.76 55.78 9.86 1.59 56.90 9.10 0.83 3 0 7.51-999 ?-999 ?-999 ? C2 EDO D 17 mGLY^A 166 55.69 10.23 3.95 54.93 9.59 3.83 56.94 9.89 6.06 56.65 8.72 6.15 56.08 10.81 5.24-999.99-999.99-999.99 1 0 9.13-999 ?-999 ?-999 ? C1 EDO D 28 mVAL^A 167 58.00 10.42 6.68 58.09 11.41 6.56 59.44 10.46 8.63 60.02 11.54 8.42 58.94 9.62 7.46 60.16 9.11 6.62 3 0 10.15-999 ?-999 ?-999 ? C2 EDO D 28 mILE^A 168 59.19 10.01 9.86 58.61 9.19 9.87 60.24 9.58 12.02 60.17 8.39 11.71 59.70 10.66 11.07 58.67 11.58 11.77 3 0 8.90-999 ?-999 ?-999 ? ZN ZN A 502 mGLU^A 169 60.81 10.02 13.14 60.80 11.01 13.23 60.51 9.07 15.39 60.15 10.12 15.94 61.40 9.13 14.13 62.76 9.74 14.45 2 0 -6.65-999 ?-999 ?-999 ? ZN ZN A 502s mASN^A 170 60.15 7.86 15.83 60.27 7.13 15.17 60.81 7.49 18.11 61.81 6.86 17.74 59.63 7.65 17.18 58.75 6.40 17.29 2 0 8.24-999 ?-999 ?-999 ? O1 EDO B 27 mGLN^A 171 60.74 8.13 19.26 59.89 8.63 19.40 61.32 7.57 21.57 60.16 7.84 21.97 61.83 8.06 20.24 62.52 9.41 20.42 2 0 8.61-999 ?-999 ?-999 ? C2 EDO A 25 mTYR^A 172 62.20 6.85 22.27 63.07 6.71 21.80 62.90 6.88 24.56 64.10 6.68 24.37 61.90 6.31 23.59 61.96 4.79 23.52 3 0 -5.59-999 ?-999 ?-999 ? C2 EDO A 25s mLEU^A 173 62.42 7.61 25.57 61.43 7.53 25.67 63.26 7.89 27.85 62.19 7.77 28.44 63.26 8.44 26.44 62.73 9.88 26.44 3 0 7.59-999 ?-999 ?-999 ? C2 EDO A 25 mMETA 174 64.45 7.64 28.41 65.23 7.93 27.87 65.13 7.99 30.73 66.23 8.55 30.49 64.56 7.00 29.71 65.51 5.80 29.59 2 0 7.79-999 ?-999 ?-999 ? C2 EDO A 25 mPRO^A 175 64.44 8.19 31.87 63.56 7.71 31.94 66.15 8.33 33.58 65.95 7.28 34.19 65.02 9.07 32.89 63.85 9.31 33.84 3 0 10.37-999 ?-999 ?-999 ? C2 EDO A 18 mLEU~A 176 67.36 8.87 33.47 67.35 9.78 33.06 68.59 7.88 35.43 68.75 6.73 35.87 68.56 8.14 33.91 69.84 8.88 33.49 3 0 10.22-999 ?-999 ?-999 ? C2 EDO A 12 mASN~A 177 68.43 8.94 36.23 68.25 9.79 35.74 67.35 7.99 38.23 67.51 7.10 39.07 68.49 8.83 37.69 68.44 10.21 38.36 2 0 9.07-999 ?-999 ?-999 ? C2 EDO A 18 mGLN~A 178 66.15 8.28 37.73 66.15 9.00 37.03 64.99 6.05 37.90 64.53 5.22 38.71 64.96 7.57 38.23 63.67 8.22 37.72 2 0 -5.65-999 ?-999 ?-999 ? C2 EDO A 18s mTHR~A 179 65.50 5.70 36.74 65.82 6.45 36.17 66.62 3.55 37.21 66.33 2.46 37.72 65.58 4.29 36.36 65.80 4.09 34.85 2 0 6.81-999 ?-999 ?-999 ? C2 EDO A 18 mARG~A 180 67.81 4.16 37.39 67.95 4.97 36.81 68.18 3.41 39.73 68.41 2.38 40.31 68.80 3.67 38.37 69.94 4.68 38.52 2 0 8.25-999 ?-999 ?-999 ? C2 EDO A 18 mLYS~A 181 67.39 4.37 40.22 67.30 5.16 39.61 65.74 3.11 41.55 65.73 2.30 42.48 66.73 4.27 41.51 66.00 5.58 41.78 2 0 -5.43-999 ?-999 ?-999 ? C2 EDO A 18s mALA~A 182 64.93 2.99 40.51 65.09 3.68 39.81 64.58 0.53 40.43 64.13 -0.42 41.09 63.91 1.92 40.45 63.04 2.08 39.17 2 0 -3.48-999 ?-999 ?-999 ? O2 EDO A 18s mVAL~A 183 65.67 0.41 39.67 65.95 1.25 39.20 66.98 -1.27 40.92 66.81 -2.40 41.36 66.36 -0.88 39.57 67.40 -0.88 38.45 3 0 7.19-999 ?-999 ?-999 ? O2 EDO A 18 mALA~A 184 67.66 -0.32 41.58 67.78 0.54 41.08 67.11 -0.96 43.94 67.28 -1.88 44.77 68.18 -0.54 42.93 68.97 0.74 43.40 2 0 8.31-999 ?-999 ?-999 ? O2 EDO A 18 mGLN~A 185 65.95 -0.32 43.84 65.91 0.37 43.12 64.34 -2.03 44.45 64.04 -2.77 45.39 64.85 -0.60 44.72 63.75 0.43 44.46 2 0 -6.41-999 ?-999 ?-999 ? O2 EDO A 18s mSER~A 186 64.29 -2.41 43.18 64.56 -1.71 42.52 64.87 -4.81 43.31 64.47 -5.88 43.77 63.86 -3.76 42.81 63.64 -3.90 41.29 2 0 7.89-999 ?-999 ?-999 ? O2 EDO A 18 mGLN~A 187 66.15 -4.49 43.25 66.34 -3.60 42.85 66.96 -5.74 45.24 67.05 -6.89 45.67 67.18 -5.43 43.76 68.57 -4.84 43.58 2 0 11.05-999 ?-999 ?-999 ? O2 EDO A 18 mGLU~A 188 66.65 -4.70 46.00 66.59 -3.84 45.50 65.15 -5.62 47.74 65.14 -6.52 48.60 66.41 -4.82 47.44 66.36 -3.45 48.09 2 0 11.50-999 ?-999 ?-999 ? O2 EDO A 18 mLEU~A 189 64.08 -5.34 47.01 64.19 -4.58 46.37 63.08 -7.62 46.82 62.55 -8.51 47.50 62.84 -6.13 47.17 61.75 -5.51 46.31 3 0 11.27-999 ?-999 ?-999 ? O2 EDO A 18 mLEU~A 190 63.81 -7.90 45.75 64.13 -7.09 45.26 64.85 -10.00 46.47 64.55 -11.14 46.80 64.09 -9.29 45.35 64.87 -9.39 44.04 3 0 13.68-999 ?-999 ?-999 ? O2 EDO A 18 mLYS~A 191 65.83 -9.31 47.04 65.98 -8.40 46.64 65.73 -10.25 49.37 65.98 -11.23 50.09 66.61 -9.88 48.18 67.63 -8.88 48.66 2 0 15.92-999 ?-999 ?-999 ? O2 EDO A 18 mALA~A 192 64.72 -9.42 49.61 64.71 -8.63 49.00 62.62 -10.66 50.28 61.74 -10.94 51.09 63.72 -9.64 50.65 63.07 -8.31 50.99 2 0 16.18-999 ?-999 ?-999 ? O2 EDO A 18 mGLY.A 193 62.67 -11.21 49.06 63.43 -10.89 48.50 60.35 -11.58 48.22 59.35 -12.33 48.08 61.71 -12.17 48.58-999.99-999.99-999.99 1 0 17.17-999 ?-999 ?-999 ? O2 EDO A 18 mLYS~A 194 60.32 -10.26 48.04 61.21 -9.82 48.17 58.98 -9.40 46.18 59.12 -8.30 45.59 59.09 -9.53 47.69 59.04 -8.18 48.40 2 0 14.52-999 ?-999 ?-999 ? O2 EDO A 18 mTYR~A 195 58.73 -10.55 45.55 58.51 -11.31 46.17 57.65 -9.92 43.40 57.92 -9.20 42.43 58.76 -10.70 44.09 58.69 -12.17 43.70 3 0 14.60-999 ?-999 ?-999 ? O2 EDO A 18 mTYR~A 196 56.42 -10.03 43.89 56.35 -10.65 44.68 55.60 -7.74 43.29 55.49 -7.02 42.28 55.31 -9.26 43.27 53.97 -9.60 43.94 3 0 14.09-999 ?-999 ?-999 ? O2 EDO A 18 mGLU~A 197 56.00 -7.23 44.43 56.03 -7.91 45.17 57.55 -5.38 43.70 57.52 -4.30 43.07 56.37 -5.81 44.60 56.67 -5.53 46.10 2 0 10.85-999 ?-999 ?-999 ? O2 EDO A 18 mALA~A 198 58.58 -6.20 43.63 58.51 -7.00 44.23 59.18 -5.84 41.29 59.54 -4.92 40.54 59.70 -5.93 42.74 60.79 -7.04 42.88 2 0 9.60-999 ?-999 ?-999 ? O2 EDO A 18 mASN~A 199 58.31 -6.77 40.91 58.14 -7.49 41.57 57.01 -5.33 39.36 57.16 -4.77 38.26 57.66 -6.70 39.61 56.68 -7.84 39.44 2 0 10.93-999 ?-999 ?-999 ? O2 EDO A 18 mLEU~A 200 56.25 -4.80 40.33 56.20 -5.34 41.17 56.51 -2.32 40.06 56.28 -1.35 39.33 55.55 -3.52 40.13 54.46 -3.28 41.19 3 0 9.04-999 ?-999 ?-999 ? O2 EDO A 18 mVAL~A 201 57.60 -2.36 40.83 57.63 -3.14 41.46 59.23 -1.30 39.33 59.41 -0.25 38.73 58.63 -1.32 40.73 59.73 -1.47 41.80 3 0 5.47-999 ?-999 ?-999 ? O2 EDO A 18 mLEU~A 202 59.53 -2.49 38.81 59.36 -3.25 39.43 59.03 -2.20 36.42 59.37 -1.56 35.42 60.06 -2.65 37.46 60.46 -4.09 37.24 3 0 7.48-999 ?-999 ?-999 ? O2 EDO A 18 mLYS~A 203 57.77 -2.53 36.66 57.65 -3.12 37.46 56.66 -0.53 35.76 56.64 0.06 34.69 56.67 -2.05 35.81 55.33 -2.58 36.31 2 0 9.14-999 ?-999 ?-999 ? O2 EDO A 18 mGLY~A 204 56.72 0.11 36.93 56.68 -0.49 37.73 58.06 2.07 36.22 57.99 3.10 35.53 56.84 1.56 37.00-999.99-999.99-999.99 1 0 6.53-999 ?-999 ?-999 ? O2 EDO A 18 mALA~A 205 59.19 1.40 36.31 59.18 0.63 36.94 60.05 1.78 34.00 60.42 2.69 33.28 60.35 1.80 35.51 61.55 0.95 35.82 2 0 6.37-999 ?-999 ?-999 ? O2 EDO A 18 mGLU~A 206 59.35 0.75 33.54 59.10 0.06 34.23 58.03 1.80 31.78 58.12 2.41 30.70 58.97 0.66 32.13 58.32 -0.67 31.84 2 0 -5.48-999 ?-999 ?-999 ? O1 EDO A 6s mGLU~A 207 57.11 2.07 32.70 57.19 1.49 33.51 56.68 4.55 32.52 56.02 5.49 32.07 56.10 3.13 32.53 55.01 3.04 33.59 2 0 4.43-999 ?-999 ?-999 ? O1 EDO A 6 mGLY~A 208 57.89 4.67 33.04 58.23 3.81 33.45 59.28 6.23 31.72 59.82 7.33 31.53 58.67 5.91 33.04-999.99-999.99-999.99 1 0 5.82-999 ?-999 ?-999 ? O1 EDO A 6 mILE.A 209 59.24 5.28 30.77 58.80 4.43 31.06 58.80 6.39 28.68 57.66 5.99 28.48 59.80 5.52 29.42 60.14 4.20 28.66 3 0 -3.98-999 ?-999 ?-999 ? O1 EDO A 6s mVAL^A 210 59.26 7.57 28.27 60.22 7.72 28.47 58.54 8.40 26.06 59.66 8.29 25.55 58.41 8.55 27.58 58.74 9.98 27.99 3 0 5.34-999 ?-999 ?-999 ? O1 EDO A 6 mVAL^A 211 57.40 8.39 25.38 56.57 8.47 25.94 57.30 9.66 23.33 56.53 10.50 23.80 57.37 8.27 23.93 56.20 7.43 23.42 3 0 -5.37-999 ?-999 ?-999 ? C2 EDO A 6s mASP^A 212 58.12 9.90 22.32 58.70 9.14 22.06 58.28 10.94 20.16 58.46 9.79 19.73 58.12 11.21 21.67 59.28 12.06 22.21 2 0 -4.75-999 ?-999 ?-999 ? ZN ZN A 503s mSER^A 213 58.13 11.98 19.38 57.81 12.81 19.85 59.26 13.11 17.56 59.17 14.19 18.14 58.40 11.92 17.95 57.10 11.93 17.16 2 0 5.32-999 ?-999 ?-999 ? ZN ZN A 503 mGLU^A 214 60.07 12.92 16.53 60.05 12.00 16.15 61.11 13.86 14.54 61.17 12.74 14.01 60.90 14.01 16.04 62.26 13.94 16.74 2 0 6.69-999 ?-999 ?-999 ? ZN ZN A 503 mMETA 215 61.24 14.99 13.87 61.06 15.81 14.41 63.04 14.44 12.36 63.85 14.57 13.28 61.61 14.99 12.47 61.41 16.39 11.84 2 0 -7.52-999 ?-999 ?-999 ? C2 EDO D 28s mLEU.A 216 63.30 13.74 11.26 62.56 13.76 10.59 65.80 13.89 10.94 66.92 13.50 11.37 64.58 13.02 11.07 64.49 12.12 9.85 3 0 5.46-999 ?-999 ?-999 ? ZN ZN A 502 mVAL.A 217 65.60 15.04 10.32 64.68 15.16 9.94 66.71 16.84 11.53 67.76 16.86 12.19 66.64 16.03 10.23 66.38 16.97 9.06 3 0 7.20-999 ?-999 ?-999 ? ZN ZN A 502 mALA.B 38 81.94 -7.70 45.02 82.22 -8.49 45.56 80.22 -6.83 43.44 79.83 -8.00 43.34 81.51 -6.52 44.21 82.63 -6.10 43.23 2 0 19.30-999 ?-999 ?-999 ? O2 EDO A 12 mPRO.B 39 79.55 -5.79 42.89 79.92 -4.89 43.09 78.70 -6.81 40.80 79.84 -6.74 40.31 78.36 -6.02 42.07 77.91 -4.60 41.68 3 0 16.90-999 ?-999 ?-999 ? O2 EDO A 12 mALA.B 40 77.71 -7.55 40.28 76.90 -7.61 40.85 78.15 -7.14 37.91 77.41 -6.15 37.80 77.85 -8.20 38.98 76.57 -8.97 38.62 2 0 16.15-999 ?-999 ?-999 ? O2 EDO A 12 mALA.B 41 79.25 -7.33 37.17 79.85 -8.05 37.53 78.62 -7.02 34.84 78.08 -8.14 34.90 79.54 -6.55 35.96 81.00 -6.72 35.53 2 0 13.13-999 ?-999 ?-999 ? O2 EDO A 12 mALA.B 42 78.44 -6.18 33.82 78.98 -5.35 33.86 78.00 -7.71 31.93 79.20 -7.80 31.63 77.48 -6.52 32.75 77.20 -5.34 31.86 2 0 10.81-999 ?-999 ?-999 ? O ACT B 3 mALA~B 43 77.09 -8.62 31.60 76.20 -8.46 32.03 76.01 -9.97 30.03 75.39 -11.04 30.17 77.35 -9.74 30.69 77.78 -10.94 31.47 2 0 8.68-999 ?-999 ?-999 ? OXT ACT B 3 mTHR~B 44 75.54 -8.94 29.34 76.22 -8.23 29.12 73.73 -9.96 28.00 72.68 -10.57 28.19 74.15 -8.86 28.94 73.88 -7.49 28.31 2 0 5.84-999 ?-999 ?-999 ? OXT ACT B 3 mTHR~B 45 74.54 -10.24 26.98 75.39 -9.70 26.93 74.04 -12.62 26.73 73.09 -13.37 26.48 74.17 -11.27 26.03 75.18 -11.37 24.88 2 0 -3.74-999 ?-999 ?-999 ? OXT ACT B 3s mGLN~B 46 74.98 -12.95 27.61 75.71 -12.27 27.72 73.72 -14.29 29.27 72.99 -15.27 29.29 74.92 -14.23 28.33 76.20 -14.48 29.12 2 0 -7.49-999 ?-999 ?-999 ? OXT ACT B 3s mVAL~B 47 73.52 -13.24 30.06 74.20 -12.51 29.95 71.04 -13.29 30.31 70.19 -14.08 30.69 72.39 -13.20 31.01 72.46 -11.93 31.88 3 0 8.81-999 ?-999 ?-999 ? OXT ACT B 3 mGLN~B 48 70.87 -12.50 29.25 71.63 -11.88 29.04 69.41 -13.96 27.82 68.26 -14.47 27.85 69.63 -12.58 28.46 69.60 -11.49 27.40 2 0 7.12-999 ?-999 ?-999 ? OXT ACT B 3 mLYS~B 49 70.47 -14.56 27.27 71.33 -14.05 27.33 69.91 -16.94 27.63 68.98 -17.74 27.38 70.34 -15.87 26.63 71.64 -16.26 25.91 2 0 8.02-999 ?-999 ?-999 ? OXT ACT B 3 mGLU~B 50 70.63 -17.01 28.76 71.34 -16.32 28.85 68.95 -17.90 30.32 68.24 -18.90 30.48 70.37 -18.03 29.75 71.49 -18.03 30.82 2 0 -10.41-999 ?-999 ?-999 ? O1 EDO B 15s mALA~B 51 68.52 -16.66 30.58 69.21 -15.95 30.43 66.12 -16.73 29.99 65.14 -17.42 30.27 67.14 -16.41 31.05 66.98 -14.95 31.53 2 0 11.34-999 ?-999 ?-999 ? ZN ZN A 501 mALA~B 52 66.32 -16.22 28.76 67.15 -15.66 28.65 65.25 -17.98 27.36 64.13 -18.49 27.09 65.37 -16.48 27.69 65.71 -15.66 26.46 2 0 9.04-999 ?-999 ?-999 ? O1 EDO B 15 mASP~B 53 66.39 -18.69 27.40 67.21 -18.17 27.62 65.44 -20.85 28.11 64.64 -21.69 27.70 66.36 -20.12 27.15 67.78 -20.71 27.23 2 0 7.78-999 ?-999 ?-999 ? O1 EDO B 15 mVAL~B 54 65.51 -20.51 29.41 66.16 -19.78 29.63 63.21 -20.71 30.29 62.29 -21.44 30.64 64.65 -21.20 30.39 65.15 -21.09 31.86 3 0 9.09-999 ?-999 ?-999 ? ZN ZN A 501 mLEU~B 55 63.00 -19.52 29.75 63.86 -19.04 29.54 61.02 -19.41 28.17 59.91 -19.00 27.89 61.66 -18.97 29.50 61.70 -17.44 29.58 3 0 5.62-999 ?-999 ?-999 ? ZN ZN A 501 mGLN.B 56 61.72 -20.20 27.35 62.60 -20.49 27.72 60.95 -19.37 25.13 59.96 -19.32 24.39 61.23 -20.59 26.02 59.97 -21.47 26.14 2 0 6.61-999 ?-999 ?-999 ? ZN ZN A 501 mVAL.B 57 61.84 -18.38 25.21 62.55 -18.54 25.90 63.08 -17.12 23.55 64.19 -17.21 24.13 61.78 -17.18 24.35 61.58 -15.90 25.20 3 0 7.77-999 ?-999 ?-999 ? ZN ZN A 501 mALA~B 58 62.96 -17.01 22.23 62.01 -16.96 21.91 64.69 -15.55 21.23 64.40 -14.87 20.26 64.15 -16.98 21.35 63.85 -17.60 19.95 2 0 5.08-999 ?-999 ?-999 ? O1 EDO B 15 mVAL~B 59 65.47 -15.11 22.21 65.61 -15.77 22.95 66.88 -13.49 20.92 66.93 -12.37 20.42 66.07 -13.76 22.19 66.87 -13.42 23.47 3 0 6.58-999 ?-999 ?-999 ? O1 EDO B 15 mGLN~B 60 67.44 -14.55 20.33 67.34 -15.41 20.83 67.21 -13.74 17.98 67.67 -12.89 17.20 68.13 -14.41 19.04 68.53 -15.79 18.54 2 0 5.04-999 ?-999 ?-999 ? O1 EDO B 15 mGLY~B 61 65.95 -14.13 17.98 65.77 -14.88 18.63 64.62 -12.09 17.46 64.52 -11.24 16.56 64.91 -13.55 17.15-999.99-999.99-999.99 1 0 6.72-999 ?-999 ?-999 ? O2 EDO B 14 mALA~B 62 64.47 -11.78 18.75 64.50 -12.57 19.36 65.48 -9.53 18.68 65.31 -8.40 18.19 64.30 -10.39 19.19 64.16 -10.32 20.74 2 0 3.72-999 ?-999 ?-999 ? O2 EDO B 14 mASN~B 63 66.68 -10.08 18.77 66.68 -11.01 19.15 67.91 -9.11 16.83 68.28 -8.03 16.36 67.89 -9.38 18.34 69.14 -10.17 18.79 2 0 -5.87-999 ?-999 ?-999 ? CH3 ACT B 3s mALA~B 64 67.49 -10.12 16.05 67.28 -10.96 16.55 66.37 -8.88 14.28 66.59 -8.04 13.39 67.37 -9.96 14.61 66.96 -11.31 13.94 2 0 8.02-999 ?-999 ?-999 ? O2 EDO B 14 mMETB 65 65.25 -8.85 14.99 65.17 -9.56 15.70 64.73 -6.45 15.11 64.40 -5.49 14.41 64.24 -7.85 14.72 62.92 -8.17 15.41 2 0 5.66-999 ?-999 ?-999 ? O2 EDO B 14 mARG~B 66 65.51 -6.34 16.18 65.68 -7.19 16.69 67.07 -4.57 15.52 67.11 -3.39 15.19 66.05 -5.04 16.57 66.66 -5.02 17.97 2 0 6.51-999 ?-999 ?-999 ? O1 EDO B 14 mASP~B 67 67.91 -5.48 15.02 67.88 -6.36 15.50 67.98 -4.59 12.69 68.42 -3.58 12.10 68.78 -5.18 13.87 69.49 -6.45 13.36 2 0 9.46-999 ?-999 ?-999 ? CH3 ACT B 3 mILE~B 68 66.84 -5.21 12.34 66.63 -6.00 12.91 65.42 -3.38 11.50 65.48 -2.51 10.63 65.97 -4.80 11.23 64.80 -5.84 11.01 3 0 8.35-999 ?-999 ?-999 ? C2 EDO B 27 mGLN~B 69 64.92 -3.17 12.71 64.87 -3.99 13.28 65.58 -0.81 13.03 65.34 0.28 12.51 64.48 -1.87 13.17 64.09 -1.99 14.65 2 0 5.54-999 ?-999 ?-999 ? C2 EDO B 27 mPHE~B 70 66.77 -1.10 13.52 66.86 -1.99 13.96 68.28 0.07 11.96 68.80 1.15 11.59 67.84 -0.14 13.41 69.04 -0.55 14.23 3 0 8.49-999 ?-999 ?-999 ? C1 EDO B 27 mALA~B 71 68.14 -0.97 11.14 67.76 -1.79 11.58 67.64 0.16 9.03 68.11 1.00 8.23 68.54 -0.86 9.72 68.44 -2.22 8.98 2 0 10.04-999 ?-999 ?-999 ? O ACT B 1 mARG~B 72 66.34 0.10 9.31 66.09 -0.63 9.94 65.79 2.49 9.18 65.80 3.47 8.41 65.41 1.07 8.70 63.96 0.71 9.01 2 0 9.81-999 ?-999 ?-999 ? C1 EDO B 27 mLEU~B 73 66.09 2.61 10.45 66.02 1.75 10.97 67.73 4.43 10.30 67.77 5.58 9.85 66.48 3.90 11.02 66.70 3.78 12.53 3 0 7.46-999 ?-999 ?-999 ? ZN ZN A 502 mALA~B 74 68.72 3.56 10.13 68.50 2.65 10.48 69.79 4.41 8.06 70.39 5.42 7.66 70.00 3.91 9.49 70.94 2.71 9.51 2 0 7.21-999 ?-999 ?-999 ? O ACT B 1 mLEU~B 75 68.93 3.74 7.30 68.51 2.95 7.76 68.17 5.57 5.88 68.71 6.38 5.11 68.62 4.12 5.92 67.55 3.23 5.33 3 0 8.23-999 ?-999 ?-999 ? O ACT B 1 mPHE~B 76 67.24 5.92 6.77 66.95 5.21 7.40 67.60 8.34 7.43 67.19 9.47 7.51 66.72 7.28 6.77 65.32 7.32 7.31 3 0 8.39-999 ?-999 ?-999 ? ZN ZN A 502 mHIS.B 77 68.77 7.94 7.93 68.89 6.95 7.99 70.91 9.02 7.31 71.97 9.60 7.61 69.79 8.89 8.36 70.37 8.49 9.72 3 0 -6.56-999 ?-999 ?-999 ? ZN ZN A 502s mGLY.B 78 70.70 8.46 6.11 69.78 8.08 6.00 72.95 7.61 5.45 74.09 8.00 5.16 71.72 8.44 5.05-999.99-999.99-999.99 1 0 -5.64-999 ?-999 ?-999 ? C1 EDO A 19s mGLN~B 79 72.70 6.49 6.12 71.72 6.34 6.30 73.54 4.15 5.96 73.31 3.17 6.68 73.73 5.55 6.56 73.76 5.49 8.09 2 0 -3.34-999 ?-999 ?-999 ? O ACT B 1s mPRO~B 80 73.65 4.05 4.63 73.85 4.89 4.14 74.47 1.65 4.38 74.12 0.47 4.36 73.45 2.73 3.99 73.52 3.06 2.49 3 0 4.01-999 ?-999 ?-999 ? OXT ACT B 1s mASP~B 81 75.69 2.04 4.74 75.84 3.03 4.72 76.31 0.41 6.44 76.39 -0.83 6.60 76.72 1.06 5.12 78.13 1.70 5.26 2 0 3.68-999 ?-999 ?-999 ? OXT ACT B 1s mSER~B 82 75.84 1.24 7.37 75.90 2.21 7.12 74.07 -0.16 8.42 73.97 -1.22 9.06 75.28 0.75 8.64 74.95 1.92 9.54 2 0 -4.11-999 ?-999 ?-999 ? O ACT B 1s mALA~B 83 73.15 0.24 7.54 73.34 1.14 7.13 72.40 -1.95 6.71 71.86 -2.97 7.12 71.98 -0.57 7.22 71.06 0.17 6.22 2 0 6.79-999 ?-999 ?-999 ? O ACT B 1 mLYS~B 84 73.43 -1.98 5.87 73.78 -1.08 5.60 74.53 -4.15 6.50 74.25 -5.33 6.53 73.98 -3.26 5.38 75.07 -3.03 4.33 2 0 8.17-999 ?-999 ?-999 ? O ACT B 1 mLYS~B 85 75.33 -3.58 7.40 75.50 -2.61 7.23 74.79 -4.90 9.44 74.86 -6.02 9.91 75.89 -4.31 8.54 76.79 -3.38 9.33 2 0 8.72-999 ?-999 ?-999 ? O ACT B 1 mLEU~B 86 73.78 -4.09 9.68 73.84 -3.20 9.24 71.82 -5.62 9.87 71.42 -6.63 10.51 72.66 -4.53 10.54 71.76 -3.31 10.89 3 0 10.29-999 ?-999 ?-999 ? O ACT B 1 mTHR~B 87 71.52 -5.43 8.59 71.87 -4.58 8.20 71.49 -7.73 7.69 70.90 -8.81 7.84 70.72 -6.40 7.84 70.22 -5.82 6.49 2 0 12.26-999 ?-999 ?-999 ? O ACT B 1 mASP~B 88 72.80 -7.63 7.47 73.11 -6.68 7.34 73.73 -9.50 8.78 73.79 -10.72 8.83 73.71 -8.78 7.42 75.14 -8.40 7.03 2 0 13.38-999 ?-999 ?-999 ? O ACT B 1 mASP~B 89 73.68 -8.74 9.87 73.65 -7.75 9.72 72.37 -10.11 11.42 72.35 -11.22 11.93 73.68 -9.35 11.19 73.92 -8.33 12.30 2 0 11.66-999 ?-999 ?-999 ? O ACT B 3 mALA~B 90 71.26 -9.50 11.04 71.39 -8.56 10.72 69.96 -11.51 10.35 69.48 -12.53 10.85 69.96 -10.19 11.11 68.84 -9.28 10.57 2 0 11.42-999 ?-999 ?-999 ? C2 EDO B 15 mALA~B 91 70.49 -11.48 9.13 70.79 -10.57 8.85 71.43 -13.77 8.99 71.04 -14.93 9.02 70.62 -12.67 8.28 71.32 -12.27 6.96 2 0 11.60-999 ?-999 ?-999 ? C2 EDO B 15 mALA~B 92 72.53 -13.36 9.61 72.70 -12.37 9.54 72.67 -14.91 11.52 72.72 -16.11 11.70 73.40 -14.29 10.32 74.72 -13.62 10.74 2 0 10.10-999 ?-999 ?-999 ? C2 EDO B 15 mLEU~B 93 71.97 -14.09 12.31 72.01 -13.12 12.07 70.11 -15.57 13.01 69.94 -16.63 13.64 71.20 -14.59 13.44 70.57 -13.44 14.23 3 0 6.95-999 ?-999 ?-999 ? C2 EDO B 15 mLEU~B 94 69.33 -15.20 11.98 69.56 -14.30 11.59 68.77 -17.33 10.78 68.01 -18.29 10.64 68.26 -16.04 11.45 67.42 -15.27 10.43 3 0 6.85-999 ?-999 ?-999 ? C2 EDO B 15 mALA~B 95 70.03 -17.33 10.35 70.51 -16.47 10.51 70.96 -19.67 10.66 71.30 -20.79 10.19 70.63 -18.52 9.70 71.85 -18.13 8.90 2 0 7.94-999 ?-999 ?-999 ? C2 EDO B 15 mALA.B 96 70.84 -19.43 11.96 70.67 -18.47 12.18 70.06 -21.67 12.59 68.97 -21.49 12.04 70.95 -20.49 12.98 70.58 -19.95 14.37 2 0 -4.65-999 ?-999 ?-999 ? O2 EDO B 15s mASP~B 97 70.52 -22.89 12.86 71.31 -22.93 13.47 68.50 -24.30 12.84 68.21 -23.86 13.96 69.87 -24.06 12.26 70.74 -25.34 12.32 2 0 -6.21-999 ?-999 ?-999 ? O2 EDO B 15s mASP~B 98 67.68 -24.97 12.05 68.13 -25.35 11.24 66.06 -25.91 13.63 65.12 -25.64 14.39 66.26 -25.16 12.32 65.61 -25.94 11.17 2 0 7.57-999 ?-999 ?-999 ? O2 EDO B 15 mALA~B 99 66.96 -26.86 13.90 67.62 -27.01 13.17 67.04 -26.67 16.35 66.31 -26.87 17.34 66.94 -27.60 15.16 68.07 -28.63 15.19 2 0 7.80-999 ?-999 ?-999 ? O2 EDO B 15 mSER~B 100 67.90 -25.64 16.26 68.38 -25.58 15.39 66.86 -23.80 17.61 66.61 -23.42 18.74 68.11 -24.70 17.36 69.35 -23.84 17.14 2 0 -4.34-999 ?-999 ?-999 ? O2 EDO B 15s mTRP~B 101 66.09 -23.52 16.56 66.42 -23.91 15.71 63.72 -23.53 17.23 62.76 -22.99 17.77 64.87 -22.70 16.67 64.48 -22.12 15.31 3 0 -4.36-999 ?-999 ?-999 ? C1 EDO B 15s mALA~B 102 63.81 -24.86 17.11 64.73 -25.17 16.85 62.03 -25.68 18.73 60.80 -25.76 18.83 62.66 -25.76 17.35 63.05 -27.23 17.04 2 0 7.81-999 ?-999 ?-999 ? C1 EDO B 15 mLYS~B 103 62.85 -25.50 19.78 63.82 -25.42 19.55 61.53 -24.18 21.38 60.86 -24.04 22.40 62.32 -25.45 21.14 63.44 -25.56 22.19 2 0 8.16-999 ?-999 ?-999 ? C1 EDO B 15 mPHE~B 104 61.67 -23.22 20.47 62.28 -23.45 19.71 59.78 -21.80 19.64 59.08 -20.80 19.68 60.95 -21.94 20.60 61.92 -20.80 20.37 3 0 7.25-999 ?-999 ?-999 ? C1 EDO B 15 mVAL~B 105 59.53 -22.81 18.81 60.18 -23.56 18.88 57.09 -22.99 18.63 56.94 -23.91 19.44 58.41 -22.79 17.89 58.62 -23.82 16.74 3 0 9.62-999 ?-999 ?-999 ? C1 EDO B 15 mLYS.B 106 56.12 -22.08 18.40 56.40 -21.30 17.84 54.05 -23.21 18.03 53.47 -22.83 17.04 54.79 -22.23 18.93 54.04 -20.89 18.96 2 0 11.34-999 ?-999 ?-999 ? ZN ZN A 501 mTHR.B 107 54.08 -24.49 18.39 54.43 -24.68 19.31 52.11 -25.37 17.25 51.61 -25.64 16.15 53.62 -25.50 17.46 54.06 -26.90 17.94 2 0 13.11-999 ?-999 ?-999 ? ZN ZN B 503 mASP.B 108 51.39 -24.88 18.26 51.93 -24.60 19.05 49.47 -23.34 17.98 48.38 -22.96 18.43 49.94 -24.77 18.18 49.31 -25.33 19.45 2 0 10.30-999 ?-999 ?-999 ? ZN ZN B 503 mALA.B 109 50.29 -22.53 17.30 51.18 -22.94 17.06 48.62 -21.18 16.11 48.58 -21.88 15.10 49.88 -21.15 16.97 51.00 -20.42 16.24 2 0 8.04-999 ?-999 ?-999 ? ZN ZN B 503 mLYS.B 110 47.60 -20.42 16.52 47.81 -19.85 17.32 46.12 -19.27 14.82 45.33 -19.41 13.87 46.30 -20.41 15.85 45.17 -20.36 16.89 2 0 6.96-999 ?-999 ?-999 ? ZN ZN B 503 mALA.B 111 46.84 -18.17 15.00 47.48 -18.23 15.76 47.91 -16.75 13.24 48.67 -15.80 13.41 46.69 -16.99 14.15 46.42 -15.75 15.01 2 0 7.24-999 ?-999 ?-999 ? ZN ZN B 503 mLYS.B 112 48.05 -17.58 12.22 47.35 -18.30 12.17 48.73 -16.59 10.06 47.61 -16.66 9.57 49.13 -17.43 11.27 49.61 -18.80 10.81 2 0 10.73-999 ?-999 ?-999 ? ZN ZN B 503 mMETB 113 49.67 -15.78 9.56 50.52 -15.75 10.09 49.76 -15.86 7.11 49.18 -15.71 6.04 49.44 -15.00 8.34 50.31 -13.76 8.35 2 0 11.23-999 ?-999 ?-999 ? O1 EDO B 29 mILE.B 114 50.72 -16.75 7.28 51.10 -16.75 8.21 51.56 -18.96 6.90 51.84 -18.97 8.10 51.19 -17.63 6.23 52.47 -17.08 5.54 3 0 14.03-999 ?-999 ?-999 ? O1 EDO B 29 mALA.B 115 51.61 -20.04 6.12 51.30 -19.89 5.18 53.57 -21.25 6.87 54.40 -21.12 5.97 52.08 -21.33 6.60 51.80 -22.44 5.59 2 0 16.77-999 ?-999 ?-999 ? O1 EDO B 29 mASP.B 116 53.92 -21.32 8.14 53.17 -21.49 8.77 55.43 -21.68 9.98 54.43 -21.95 10.64 55.31 -21.16 8.55 55.75 -19.67 8.42 2 0 15.79-999 ?-999 ?-999 ? C2 EDO B 15 mARG.B 117 56.68 -21.86 10.41 57.37 -21.81 9.69 57.06 -20.77 12.52 57.96 -19.97 12.24 56.98 -22.09 11.81 58.29 -22.82 11.94 2 0 12.70-999 ?-999 ?-999 ? C1 EDO B 15 mTYR^B 118 56.12 -20.51 13.41 55.40 -21.21 13.50 56.96 -19.45 15.49 56.59 -20.25 16.33 56.19 -19.27 14.17 54.82 -18.74 14.43 3 0 12.14-999 ?-999 ?-999 ? C1 EDO B 15 mVAL^B 119 58.03 -18.70 15.63 58.19 -18.08 14.86 58.51 -17.69 17.81 58.25 -16.54 17.45 58.89 -18.76 16.78 60.35 -18.49 16.35 3 0 8.85-999 ?-999 ?-999 ? C1 EDO B 15 mILE^B 120 58.46 -18.08 19.08 58.57 -19.06 19.22 59.59 -16.39 20.34 60.56 -17.00 20.79 58.25 -17.09 20.16 57.75 -17.69 21.51 3 0 8.72-999 ?-999 ?-999 ? C2 EDO B 14 mILE^B 121 59.68 -15.14 19.88 58.81 -14.76 19.54 61.00 -13.34 20.97 62.04 -12.75 21.23 60.95 -14.40 19.88 61.24 -13.77 18.49 3 0 5.94-999 ?-999 ?-999 ? O2 EDO B 14 mASN^B 122 59.86 -13.05 21.59 59.08 -13.58 21.27 58.49 -12.26 23.40 57.56 -12.89 22.89 59.80 -12.03 22.64 59.90 -10.60 22.01 2 0 -4.98-999 ?-999 ?-999 ? O2 EDO B 14s mALA^B 123 58.47 -11.80 24.64 59.31 -11.33 24.91 57.42 -10.94 26.62 58.52 -10.57 27.05 57.31 -11.95 25.50 57.23 -13.38 26.08 2 0 5.77-999 ?-999 ?-999 ? C1 EDO B 24 mSER^B 124 56.28 -10.53 27.12 55.47 -10.92 26.68 55.05 -9.83 29.09 54.08 -10.46 28.66 56.25 -9.57 28.23 56.22 -8.15 27.72 2 0 5.45-999 ?-999 ?-999 ? C1 EDO B 24 mILE^B 125 55.12 -9.33 30.32 55.99 -8.88 30.52 52.88 -8.40 31.03 53.14 -7.22 30.87 53.99 -9.46 31.26 54.49 -9.38 32.72 3 0 8.46-999 ?-999 ?-999 ? O1 EDO B 24 mALA^B 126 51.65 -8.90 30.97 51.62 -9.90 30.90 49.84 -8.29 32.39 49.64 -9.42 32.83 50.45 -8.09 30.99 49.48 -8.55 29.90 2 0 9.93-999 ?-999 ?-999 ? O1 EDO B 24 mLEU^B 127 49.65 -7.20 33.11 49.86 -6.35 32.62 48.09 -6.23 34.75 48.21 -5.08 34.33 49.18 -7.25 34.49 50.35 -7.01 35.42 3 0 11.96-999 ?-999 ?-999 ? C1 EDO C 20 mSER^B 128 47.09 -6.65 35.49 47.19 -7.61 35.76 45.54 -6.03 37.33 45.24 -7.16 37.72 45.95 -5.79 35.88 44.76 -6.05 34.99 2 0 8.39-999 ?-999 ?-999 ? C1 EDO C 20 mGLU.B 129 45.49 -4.93 38.09 45.91 -4.12 37.67 44.35 -3.54 39.68 44.58 -2.63 38.87 44.88 -4.92 39.41 45.85 -5.33 40.48 2 0 5.77-999 ?-999 ?-999 ? C1 EDO C 20 mASP.B 130 43.69 -3.36 40.82 43.67 -4.17 41.42 43.93 -1.11 41.94 43.58 0.05 42.14 43.04 -2.06 41.14 41.69 -2.26 41.82 2 0 -4.57-999 ?-999 ?-999 ? O2 EDO C 20s mTYR.B 131 45.05 -1.63 42.42 45.14 -2.60 42.23 45.58 -0.32 44.53 46.22 0.53 45.15 46.06 -0.82 43.16 46.64 0.31 42.28 3 0 8.20-999 ?-999 ?-999 ? O1 EDO C 20 mVAL.B 132 44.45 -0.85 44.99 44.01 -1.45 44.32 44.31 -1.74 47.25 43.88 -2.89 47.06 43.92 -0.61 46.33 42.39 -0.46 46.31 3 0 7.64-999 ?-999 ?-999 ? O1 EDO C 20 mALA.B 133 45.08 -1.42 48.29 45.31 -0.44 48.34 44.39 -2.87 50.13 43.59 -2.04 50.59 45.54 -2.42 49.24 46.69 -1.88 50.10 2 0 6.77-999 ?-999 ?-999 ? ZN ZN B 502 mTHR~B 134 44.31 -4.16 50.37 44.93 -4.70 49.79 44.11 -5.83 52.12 45.08 -6.39 51.60 43.42 -4.72 51.37 42.15 -5.36 50.75 2 0 5.63-999 ?-999 ?-999 ? ZN ZN B 502 mPRO~B 135 43.66 -6.15 53.35 42.94 -5.58 53.75 44.28 -8.61 53.17 45.28 -9.31 53.11 44.29 -7.32 54.00 43.46 -7.48 55.29 3 0 4.50-999 ?-999 ?-999 ? ZN ZN B 502 mGLU~B 136 43.16 -8.89 52.51 42.43 -8.23 52.65 44.09 -10.07 50.50 44.73 -11.10 50.23 43.05 -10.08 51.64 41.65 -10.14 51.06 2 0 8.17-999 ?-999 ?-999 ? ZN ZN B 502 mLYS~B 137 44.23 -8.94 49.81 43.61 -8.21 50.09 46.65 -8.95 49.28 47.53 -9.62 48.68 45.24 -8.82 48.74 45.13 -7.48 47.98 2 0 8.47-999 ?-999 ?-999 ? ZN ZN B 502 mGLU~B 138 46.91 -8.28 50.41 46.14 -7.78 50.79 48.62 -9.74 51.37 49.73 -10.17 51.11 48.25 -8.32 51.01 48.31 -7.42 52.25 2 0 -6.25-999 ?-999 ?-999 ? ZN ZN B 502s mSER~B 139 47.67 -10.48 51.94 46.81 -10.00 52.11 48.16 -12.73 51.04 49.06 -13.61 51.03 47.90 -11.88 52.28 46.71 -12.42 53.07 2 0 8.39-999 ?-999 ?-999 ? ZN ZN B 502 mALA~B 140 47.37 -12.49 49.99 46.69 -11.77 50.14 48.86 -12.96 48.11 49.51 -13.88 47.60 47.52 -13.23 48.75 46.42 -12.89 47.78 2 0 11.33-999 ?-999 ?-999 ? ZN ZN B 502 mILE~B 141 49.28 -11.69 48.13 48.63 -11.04 48.52 51.73 -12.03 48.36 52.69 -12.57 47.77 50.60 -11.32 47.59 50.81 -9.79 47.55 3 0 11.25-999 ?-999 ?-999 ? ZN ZN B 502 mGLN~B 142 51.61 -12.09 49.68 50.78 -11.66 50.04 52.68 -14.20 50.17 53.75 -14.79 50.03 52.63 -12.72 50.50 52.30 -12.48 51.97 2 0 11.34-999 ?-999 ?-999 ? ZN ZN B 502 mSER~B 143 51.51 -14.80 50.02 50.72 -14.19 50.15 51.97 -16.50 48.31 52.74 -17.42 48.13 51.41 -16.22 49.70 49.97 -16.69 49.81 2 0 14.05-999 ?-999 ?-999 ? ZN ZN B 502 mALA~B 144 51.63 -15.66 47.34 50.97 -14.96 47.61 53.72 -15.69 45.97 54.40 -16.48 45.29 52.19 -15.79 45.99 51.56 -14.78 45.05 2 0 15.58-999 ?-999 ?-999 ? C2 EDO B 22 mASN~B 145 54.26 -14.77 46.74 53.60 -14.21 47.23 56.39 -15.83 47.38 57.42 -16.22 46.86 55.71 -14.59 46.84 56.06 -13.40 47.71 2 0 16.06-999 ?-999 ?-999 ? ZN ZN B 502 mGLU~B 146 55.79 -16.41 48.42 54.97 -15.94 48.74 56.31 -18.78 48.01 57.28 -19.55 47.92 56.32 -17.64 49.03 55.48 -18.04 50.25 2 0 17.55-999 ?-999 ?-999 ? ZN ZN B 502 mLYS~B 147 55.22 -18.90 47.26 54.52 -18.23 47.48 56.10 -19.74 45.09 56.72 -20.69 44.62 55.09 -19.93 46.22 53.67 -19.97 45.66 2 0 16.84-999 ?-999 ?-999 ? ZN ZN A 501 mLEU~B 148 56.29 -18.49 44.64 55.70 -17.81 45.08 58.71 -18.50 44.07 59.56 -18.94 43.27 57.28 -18.19 43.59 57.19 -16.75 43.14 3 0 14.15-999 ?-999 ?-999 ? ZN ZN A 501 mALA~B 149 58.97 -18.32 45.36 58.20 -17.94 45.87 60.61 -20.10 45.74 61.76 -20.48 45.58 60.29 -18.65 45.95 60.31 -18.33 47.40 2 0 16.99-999 ?-999 ?-999 ? ZN ZN A 501 mLYS~B 150 59.57 -20.93 45.72 58.69 -20.48 45.85 59.49 -22.83 44.07 59.35 -24.02 43.78 59.72 -22.38 45.51 58.74 -23.08 46.44 2 0 16.92-999 ?-999 ?-999 ? ZN ZN A 501 mGLY.B 151 59.47 -21.87 43.13 59.65 -20.94 43.46 57.81 -22.64 41.40 57.57 -23.11 40.28 59.21 -22.21 41.75-999.99-999.99-999.99 1 0 13.23-999 ?-999 ?-999 ? ZN ZN A 501 mASP~B 152 56.87 -22.45 42.35 57.20 -22.00 43.18 54.72 -21.81 41.40 53.89 -21.06 41.99 55.48 -22.88 42.17 54.82 -23.19 43.52 2 0 13.48-999 ?-999 ?-999 ? ZN ZN A 501 mGLN~B 153 55.00 -21.72 40.11 55.72 -22.35 39.80 52.76 -20.94 39.30 52.02 -19.95 39.49 54.30 -20.78 39.23 54.83 -20.90 37.80 2 0 10.20-999 ?-999 ?-999 ? ZN ZN A 501 mLYS~B 154 52.25 -22.16 39.19 52.92 -22.90 39.15 50.12 -21.80 40.38 49.14 -21.05 40.28 50.80 -22.33 39.13 50.43 -23.80 38.92 2 0 10.36-999 ?-999 ?-999 ? O2 EDO B 22 mGLY~B 155 50.61 -22.20 41.54 51.41 -22.80 41.47 50.03 -20.27 42.96 49.07 -19.67 43.46 50.00 -21.77 42.80-999.99-999.99-999.99 1 0 11.84-999 ?-999 ?-999 ? O2 EDO B 22 mALA~B 156 51.15 -19.67 42.57 51.85 -20.29 42.22 50.30 -17.50 41.77 49.63 -16.58 42.22 51.31 -18.22 42.66 52.70 -17.81 42.29 2 0 12.41-999 ?-999 ?-999 ? C2 EDO B 22 mILE~B 157 50.21 -17.92 40.52 50.77 -18.72 40.28 47.87 -17.38 39.99 47.09 -16.40 39.92 49.34 -17.23 39.60 49.56 -17.70 38.16 3 0 9.17-999 ?-999 ?-999 ? C2 EDO B 22 mASP~B 158 47.48 -18.58 40.41 48.19 -19.28 40.35 45.76 -17.95 42.14 44.68 -17.34 42.21 46.11 -18.82 40.92 45.91 -20.30 41.29 2 0 7.47-999 ?-999 ?-999 ? C2 EDO B 22 mTHR~B 159 46.69 -17.94 43.09 47.47 -18.53 42.90 46.36 -15.66 43.96 45.43 -15.02 44.48 46.58 -17.14 44.29 47.78 -17.37 45.23 2 0 10.70-999 ?-999 ?-999 ? C2 EDO B 22 mLEU~B 160 47.20 -15.11 43.08 47.93 -15.70 42.76 45.66 -13.53 41.94 44.94 -12.57 42.21 47.00 -13.72 42.66 48.13 -13.31 41.73 3 0 10.68-999 ?-999 ?-999 ? C2 EDO B 22 mARG~B 161 45.36 -14.42 41.00 46.03 -15.15 40.89 42.89 -14.23 41.12 42.00 -13.40 40.90 44.14 -14.29 40.22 44.00 -15.44 39.23 2 0 -7.37-999 ?-999 ?-999 ? C2 EDO B 22s mLEU~B 162 42.83 -15.11 42.12 43.64 -15.69 42.21 41.53 -13.99 43.92 40.44 -13.71 44.44 41.65 -15.19 42.98 41.66 -16.51 43.72 3 0 8.77-999 ?-999 ?-999 ? C2 EDO B 22 mALA~B 163 42.63 -13.26 44.11 43.45 -13.67 43.72 42.42 -10.76 43.93 42.49 -9.65 44.42 42.63 -11.98 44.81 43.95 -11.80 45.57 2 0 8.27-999 ?-999 ?-999 ? C1 EDO C 20 mGLY.B 164 42.15 -10.98 42.64 42.16 -11.94 42.38 43.09 -9.27 41.07 43.02 -8.14 40.58 41.88 -9.91 41.70-999.99-999.99-999.99 1 0 5.23-999 ?-999 ?-999 ? C1 EDO C 20 mILE.B 165 44.20 -10.02 41.06 44.12 -10.89 41.56 45.63 -10.52 39.17 45.98 -11.69 39.35 45.40 -9.62 40.37 46.62 -9.68 41.31 3 0 7.41-999 ?-999 ?-999 ? C1 EDO C 20 mGLY^B 166 45.44 -9.96 37.97 45.21 -8.99 38.02 46.90 -10.56 36.11 47.44 -9.45 36.05 45.55 -10.70 36.72-999.99-999.99-999.99 1 0 8.76-999 ?-999 ?-999 ? C1 EDO B 22 mVAL^B 167 47.47 -11.68 35.66 46.90 -12.50 35.74 48.86 -12.74 33.98 48.61 -13.92 34.22 48.82 -11.69 35.10 49.91 -12.04 36.10 3 0 9.83-999 ?-999 ?-999 ? C1 EDO B 22 mILE^B 168 49.11 -12.28 32.77 49.14 -11.29 32.72 50.57 -12.72 30.84 51.26 -11.77 31.23 49.33 -13.18 31.62 48.10 -13.27 30.69 3 0 8.75-999 ?-999 ?-999 ? ZN ZN A 501 mGLU^B 169 50.85 -13.43 29.74 50.21 -14.17 29.55 51.55 -12.68 27.51 50.70 -13.32 26.89 52.01 -13.15 28.90 52.74 -14.48 28.72 2 0 -6.62-999 ?-999 ?-999 ? ZN ZN A 501s mASN^B 170 52.10 -11.59 27.02 52.61 -11.05 27.70 53.17 -11.84 24.90 54.28 -11.72 25.36 51.99 -11.21 25.62 52.05 -9.70 25.48 2 0 7.91-999 ?-999 ?-999 ? C1 EDO B 24 mGLN^B 171 52.91 -12.57 23.82 51.93 -12.61 23.60 54.06 -12.62 21.64 53.07 -12.20 21.06 53.96 -13.24 23.05 53.70 -14.73 22.94 2 0 8.08-999 ?-999 ?-999 ? C1 EDO B 24 mTYR^B 172 55.28 -12.58 21.12 55.97 -12.98 21.72 56.11 -13.15 18.97 57.13 -13.78 19.32 55.59 -12.02 19.83 56.63 -10.90 19.98 3 0 -5.45-999 ?-999 ?-999 ? C2 EDO B 14s mLEU^B 173 55.40 -13.45 17.88 54.70 -12.77 17.66 56.15 -14.29 15.69 55.53 -13.51 14.96 55.61 -14.67 17.07 54.29 -15.44 16.94 3 0 7.61-999 ?-999 ?-999 ? C2 EDO B 14 mMETB 174 57.29 -14.84 15.35 57.62 -15.50 16.03 57.99 -15.74 13.18 58.41 -16.83 13.56 58.00 -14.52 14.11 59.45 -14.17 14.41 2 0 7.89-999 ?-999 ?-999 ? C2 EDO B 14 mPRO^B 175 57.51 -15.54 11.93 57.16 -14.62 11.74 58.95 -16.82 10.49 59.53 -15.93 9.91 57.53 -16.64 10.96 56.65 -16.12 9.83 3 0 11.33-999 ?-999 ?-999 ? O1 EDO B 29 mLEU~B 176 59.53 -17.98 10.79 58.93 -18.68 11.16 61.40 -18.07 9.09 62.32 -17.30 8.72 60.96 -18.16 10.57 61.36 -19.50 11.17 3 0 10.11-999 ?-999 ?-999 ? C2 EDO B 15 mASN~B 177 60.79 -18.89 8.23 60.07 -19.46 8.65 60.88 -17.60 6.13 61.72 -17.07 5.38 61.15 -18.94 6.79 60.37 -20.04 6.06 2 0 12.73-999 ?-999 ?-999 ? C2 EDO B 15 mGLN~B 178 59.70 -17.06 6.41 59.14 -17.57 7.06 60.23 -14.65 6.20 60.57 -13.78 5.38 59.31 -15.80 5.78 57.85 -15.44 6.03 2 0 14.01-999 ?-999 ?-999 ? O1 EDO B 29 mTHR~B 179 60.65 -14.63 7.46 60.32 -15.38 8.04 62.95 -13.70 7.26 63.58 -12.69 6.88 61.54 -13.55 7.89 61.59 -13.43 9.41 2 0 11.99-999 ?-999 ?-999 ? C1 EDO B 14 mARG~B 180 63.44 -14.93 7.17 62.89 -15.63 7.60 64.61 -14.64 5.04 65.54 -13.96 4.56 64.71 -15.19 6.47 64.98 -16.69 6.42 2 0 12.24-999 ?-999 ?-999 ? C2 EDO B 15 mLYS~B 181 63.49 -14.95 4.39 62.84 -15.48 4.93 63.23 -13.00 2.84 63.87 -12.46 1.93 63.25 -14.52 3.00 61.92 -15.08 2.46 2 0 16.01-999 ?-999 ?-999 ? C2 EDO B 15 mALA~B 182 62.51 -12.32 3.74 62.06 -12.88 4.43 63.77 -10.22 3.91 64.09 -9.25 3.26 62.42 -10.88 3.68 61.41 -10.37 4.68 2 0 14.80-999 ?-999 ?-999 ? O1 EDO B 29 mVAL~B 183 64.57 -10.76 4.82 64.17 -11.55 5.30 66.83 -10.38 3.81 67.47 -9.42 3.38 65.91 -10.21 5.05 66.58 -10.81 6.34 3 0 14.77-999 ?-999 ?-999 ? C1 EDO B 14 mALA~B 184 66.86 -11.58 3.24 66.35 -12.29 3.72 67.18 -10.85 0.87 68.02 -10.26 0.19 67.62 -11.81 1.99 67.51 -13.27 1.53 2 0 17.19-999 ?-999 ?-999 ? C2 EDO B 15 mGLN~B 185 65.88 -10.67 0.71 65.33 -11.20 1.37 65.74 -8.35 -0.06 66.15 -7.63 -0.98 65.29 -9.79 -0.30 63.79 -9.92 -0.24 2 0 19.07-999 ?-999 ?-999 ? C2 EDO B 27 mSER~B 186 65.70 -7.93 1.20 65.33 -8.59 1.84 67.68 -6.46 1.29 68.14 -5.40 0.83 66.18 -6.60 1.56 65.86 -6.28 3.02 2 0 15.89-999 ?-999 ?-999 ? OXT ACT B 1 mGLN~B 187 68.46 -7.50 1.59 67.99 -8.27 2.03 70.16 -7.18 -0.19 71.04 -6.40 -0.53 69.90 -7.46 1.28 70.60 -8.75 1.69 2 0 14.48-999 ?-999 ?-999 ? OXT ACT B 1 mGLU~B 188 69.40 -7.81 -1.06 68.70 -8.40 -0.65 69.22 -6.19 -2.91 69.94 -5.53 -3.71 69.60 -7.61 -2.51 68.80 -8.64 -3.27 2 0 16.11-999 ?-999 ?-999 ? OXT ACT B 1 mLEU~B 189 68.14 -5.69 -2.33 67.69 -6.31 -1.68 68.71 -3.35 -2.24 69.01 -2.40 -2.96 67.68 -4.34 -2.66 66.30 -4.05 -2.05 3 0 14.94-999 ?-999 ?-999 ? OXT ACT B 1 mLEU~B 190 69.27 -3.54 -1.06 68.93 -4.33 -0.55 71.55 -2.66 -1.53 72.13 -1.62 -1.82 70.32 -2.63 -0.59 70.75 -2.97 0.82 3 0 11.25-999 ?-999 ?-999 ? OXT ACT B 1 mLYS~B 191 71.93 -3.85 -2.00 71.41 -4.62 -1.64 72.78 -3.16 -4.22 73.72 -2.61 -4.81 73.04 -3.98 -2.96 73.25 -5.45 -3.36 2 0 12.34-999 ?-999 ?-999 ? OXT ACT B 1 mALA~B 192 71.50 -3.11 -4.62 70.89 -3.62 -4.01 70.79 -0.90 -5.54 70.38 -0.17 -6.46 71.01 -2.40 -5.79 69.70 -3.07 -6.28 2 0 13.48-999 ?-999 ?-999 ? C2 EDO A 19 mGLY.B 193 71.08 -0.42 -4.32 71.49 -1.07 -3.68 69.33 1.35 -3.85 69.00 2.55 -3.84 70.79 0.96 -3.97-999.99-999.99-999.99 1 0 10.48-999 ?-999 ?-999 ? C2 EDO A 19 mLYS~B 194 68.44 0.35 -3.78 68.85 -0.56 -3.82 66.64 0.65 -2.16 66.00 -0.23 -1.58 67.00 0.57 -3.64 66.24 -0.53 -4.37 2 0 13.16-999 ?-999 ?-999 ? C2 EDO A 19 mTYR~B 195 67.09 1.74 -1.54 67.51 2.41 -2.15 65.54 2.05 0.43 65.17 1.37 1.42 66.97 1.92 -0.10 67.83 3.11 0.34 3 0 11.39-999 ?-999 ?-999 ? OXT ACT B 1 mTYR~B 196 64.72 2.87 -0.22 65.15 3.33 -1.00 62.62 1.67 0.15 61.86 1.26 1.07 63.33 3.04 0.19 62.58 4.11 -0.66 3 0 14.38-999 ?-999 ?-999 ? OXT ACT B 1 mGLU~B 197 62.83 0.98 -0.96 63.46 1.41 -1.60 62.64 -1.34 -0.14 61.82 -2.10 0.38 62.19 -0.31 -1.21 62.55 -0.81 -2.61 2 0 16.63-999 ?-999 ?-999 ? OXT ACT B 1 mALA~B 198 63.95 -1.40 0.12 64.51 -0.82 -0.48 63.79 -1.93 2.53 63.35 -2.81 3.27 64.48 -2.26 1.19 66.02 -2.11 1.29 2 0 14.65-999 ?-999 ?-999 ? OXT ACT B 1 mASN~B 199 63.68 -0.64 2.83 64.13 -0.03 2.19 61.56 -0.83 4.12 61.18 -1.33 5.18 62.94 -0.20 4.01 62.92 1.34 4.06 2 0 12.78-999 ?-999 ?-999 ? C2 EDO B 27 mLEU~B 200 60.79 -0.80 3.02 61.24 -0.39 2.22 59.39 -2.87 3.13 58.52 -3.42 3.81 59.43 -1.34 3.01 58.64 -0.86 1.81 3 0 12.97-999 ?-999 ?-999 ? O2 EDO B 27 mVAL~B 201 60.35 -3.56 2.54 60.99 -3.01 2.00 60.65 -5.31 4.21 59.98 -6.19 4.79 60.42 -5.01 2.72 61.53 -5.66 1.87 3 0 13.59-999 ?-999 ?-999 ? O2 EDO B 27 mLEU~B 202 61.56 -4.57 4.84 62.02 -3.91 4.25 60.63 -4.37 7.15 60.31 -5.06 8.12 61.84 -4.73 6.27 63.10 -3.96 6.66 3 0 10.47-999 ?-999 ?-999 ? O2 EDO B 27 mLYS~B 203 59.92 -3.32 6.76 60.30 -2.83 5.98 57.67 -4.08 7.34 57.00 -4.38 8.30 58.69 -2.94 7.43 58.12 -1.66 6.83 2 0 8.50-999 ?-999 ?-999 ? O2 EDO B 27 mGLY~B 204 57.57 -4.72 6.18 58.13 -4.33 5.45 57.16 -7.01 6.95 56.29 -7.72 7.50 56.71 -5.88 6.03-999.99-999.99-999.99 1 0 9.34-999 ?-999 ?-999 ? O1 EDO B 29 mALA~B 205 58.47 -7.21 7.10 59.04 -6.61 6.54 58.52 -7.93 9.43 58.03 -8.80 10.15 59.00 -8.23 8.01 60.53 -8.26 7.97 2 0 8.83-999 ?-999 ?-999 ? O1 EDO B 29 mGLU~B 206 58.63 -6.68 9.84 59.07 -6.06 9.18 56.65 -6.45 11.32 56.17 -6.86 12.40 58.16 -6.26 11.14 58.54 -4.80 11.37 2 0 -5.91-999 ?-999 ?-999 ? O1 EDO B 29s mGLU~B 207 55.88 -6.18 10.26 56.38 -5.84 9.47 53.99 -7.82 10.28 52.83 -8.09 10.55 54.43 -6.37 10.28 53.77 -5.65 9.10 2 0 4.60-999 ?-999 ?-999 ? O1 EDO B 29 mGLY~B 208 54.91 -8.73 9.96 55.78 -8.33 9.67 54.79 -10.78 11.42 54.48 -11.98 11.58 54.68 -10.16 10.03-999.99-999.99-999.99 1 0 5.95-999 ?-999 ?-999 ? O1 EDO B 29 mILE.B 209 55.25 -10.01 12.41 55.56 -9.10 12.12 53.86 -10.42 14.32 53.22 -9.37 14.29 55.29 -10.46 13.80 56.21 -9.56 14.65 3 0 -4.22-999 ?-999 ?-999 ? O1 EDO B 29s mVAL^B 210 53.40 -11.56 14.79 54.07 -12.29 14.76 52.09 -11.64 16.81 52.96 -12.24 17.47 52.05 -11.73 15.30 51.41 -13.06 14.83 3 0 5.14-999 ?-999 ?-999 ? C1 EDO B 29 mVAL^B 211 51.16 -10.85 17.35 50.56 -10.40 16.69 49.93 -11.58 19.32 48.83 -11.59 18.77 51.05 -10.69 18.80 50.79 -9.24 19.24 3 0 -5.25-999 ?-999 ?-999 ? C1 EDO B 29s mASP^B 212 50.21 -12.33 20.38 51.14 -12.23 20.75 49.45 -13.47 22.41 50.56 -13.71 22.86 49.23 -13.21 20.92 49.37 -14.61 20.31 2 0 -4.89-999 ?-999 ?-999 ? ZN ZN B 503s mSER^B 213 48.37 -13.62 23.14 47.51 -13.67 22.62 48.42 -15.16 25.01 47.76 -15.97 24.35 48.47 -13.70 24.58 47.33 -12.95 25.26 2 0 5.22-999 ?-999 ?-999 ? ZN ZN B 503 mGLU^B 214 49.09 -15.48 26.11 49.58 -14.72 26.54 49.02 -16.83 28.14 49.54 -15.91 28.77 49.07 -16.83 26.64 50.33 -17.57 26.16 2 0 6.67-999 ?-999 ?-999 ? ZN ZN B 503 mMETB 215 48.37 -17.84 28.71 47.83 -18.37 28.05 49.83 -18.39 30.59 50.57 -19.05 29.89 48.42 -18.16 30.13 47.68 -19.50 30.35 2 0 -7.67-999 ?-999 ?-999 ? C2 EDO B 21s mLEU.B 216 50.21 -17.94 31.77 49.49 -17.49 32.31 52.03 -19.57 32.33 53.18 -19.93 31.97 51.59 -18.11 32.20 51.83 -17.33 33.49 3 0 5.24-999 ?-999 ?-999 ? ZN ZN A 501 mVAL.B 217 51.10 -20.39 32.81 50.21 -19.95 32.93 51.44 -22.66 31.90 52.53 -22.96 31.41 51.37 -21.78 33.15 50.29 -22.31 34.09 3 0 6.89-999 ?-999 ?-999 ? ZN ZN A 501 mALA~C 43 25.98 10.84 10.97 26.50 11.60 10.56 26.19 8.66 12.17 25.98 7.45 12.04 25.21 9.70 11.57 24.37 9.05 10.50 2 0 8.68-999 ?-999 ?-999 ? O ACT D 2 mTHR~C 44 27.25 9.12 12.81 27.21 10.11 13.00 27.94 7.09 14.13 28.34 5.94 13.95 28.36 8.23 13.20 29.49 9.03 13.87 2 0 5.85-999 ?-999 ?-999 ? O ACT D 2 mTHR~C 45 27.15 7.42 15.15 26.87 8.38 15.18 26.03 5.27 15.40 26.33 4.08 15.64 26.75 6.39 16.11 25.91 6.99 17.20 2 0 -3.63-999 ?-999 ?-999 ? O ACT D 2s mGLN~C 46 25.08 5.62 14.53 24.93 6.60 14.43 25.23 3.82 12.84 25.17 2.62 12.80 24.34 4.61 13.78 23.20 5.26 12.98 2 0 7.32-999 ?-999 ?-999 ? O ACT D 2 mVAL~C 47 26.08 4.51 12.08 26.06 5.50 12.24 27.89 2.88 11.81 28.08 1.75 11.36 26.94 3.86 11.12 27.79 4.91 10.32 3 0 8.62-999 ?-999 ?-999 ? O ACT D 2 mGLN~C 48 28.50 3.32 12.91 28.28 4.27 13.16 28.72 1.25 14.26 29.25 0.14 14.22 29.42 2.45 13.65 30.19 3.21 14.71 2 0 6.93-999 ?-999 ?-999 ? O ACT D 2 mLYS~C 49 27.53 1.44 14.82 27.19 2.38 14.77 26.41 -0.74 14.41 26.59 -1.93 14.64 26.82 0.31 15.45 25.59 0.80 16.23 2 0 -7.81-999 ?-999 ?-999 ? O ACT D 2s mGLU~C 50 25.87 -0.31 13.26 25.76 0.69 13.19 26.68 -2.00 11.71 26.65 -3.22 11.54 25.47 -1.23 12.21 24.83 -0.50 11.03 2 0 9.86-999 ?-999 ?-999 ? OXT ACT D 5 mALA~C 51 27.77 -1.28 11.46 27.67 -0.30 11.64 29.59 -2.91 11.98 29.99 -4.04 11.63 28.99 -1.93 10.96 30.02 -0.89 10.55 2 0 8.02-999 ?-999 ?-999 ? OXT ACT D 5 mALA~C 52 29.70 -2.47 13.23 29.33 -1.55 13.39 29.44 -4.52 14.59 29.99 -5.59 14.84 30.30 -3.28 14.28 30.55 -2.46 15.56 2 0 7.78-999 ?-999 ?-999 ? O1 EDO C 13 mASP~C 53 28.11 -4.36 14.57 27.80 -3.43 14.41 27.52 -6.64 13.79 27.62 -7.79 14.18 27.22 -5.50 14.77 25.75 -5.10 14.65 2 0 7.78-999 ?-999 ?-999 ? O2 EDO C 11 mVAL~C 54 27.69 -6.31 12.51 27.64 -5.33 12.30 29.41 -7.84 11.51 29.73 -8.87 10.93 27.94 -7.37 11.51 27.48 -6.98 10.07 3 0 7.98-999 ?-999 ?-999 ? O1 EDO C 13 mLEU~C 55 30.28 -7.11 12.19 29.91 -6.25 12.54 31.88 -8.30 13.72 33.01 -8.72 14.00 31.67 -7.54 12.39 32.58 -6.31 12.40 3 0 -4.25-999 ?-999 ?-999 ? O1 EDO C 13s mGLN.C 56 30.82 -8.44 14.52 29.97 -8.08 14.13 31.88 -8.38 16.77 32.60 -9.03 17.53 30.88 -9.08 15.83 31.18 -10.58 15.72 2 0 5.01-999 ?-999 ?-999 ? C2 EDO C 13 mVAL.C 57 31.86 -7.04 16.70 31.27 -6.69 15.98 31.65 -5.34 18.41 30.73 -4.72 17.83 32.64 -6.15 17.59 33.50 -5.19 16.78 3 0 -5.16-999 ?-999 ?-999 ? C1 EDO C 13s mALA~C 58 31.83 -5.33 19.74 32.61 -5.86 20.07 31.46 -3.16 20.75 32.19 -2.84 21.71 30.93 -4.58 20.61 30.81 -5.26 21.95 2 0 5.07-999 ?-999 ?-999 ? O2 EDO C 11 mVAL~C 59 31.09 -2.30 19.80 30.52 -2.69 19.08 31.02 -0.22 21.13 31.62 0.73 21.60 31.51 -0.89 19.85 31.06 -0.08 18.59 3 0 6.55-999 ?-999 ?-999 ? O2 EDO C 11 mGLN~C 60 29.94 -0.73 21.72 29.49 -1.47 21.21 30.55 -0.39 24.08 30.73 0.49 24.91 29.48 -0.23 23.01 28.17 -0.92 23.45 2 0 -4.92-999 ?-999 ?-999 ? O2 EDO C 11s mGLY~C 61 31.29 -1.49 23.99 30.99 -2.13 23.28 33.60 -0.82 24.58 34.19 -0.27 25.53 32.44 -1.75 24.84-999.99-999.99-999.99 1 0 6.81-999 ?-999 ?-999 ? O1 EDO C 7 mALA~C 62 33.93 -0.64 23.31 33.43 -1.23 22.68 34.56 1.76 23.49 35.42 2.49 24.04 34.95 0.37 22.91 35.07 0.44 21.41 2 0 3.81-999 ?-999 ?-999 ? O1 EDO C 7 mASN~C 63 33.30 2.13 23.39 32.71 1.47 22.92 32.99 3.53 25.45 33.35 4.57 25.97 32.86 3.41 23.93 31.44 3.76 23.47 2 0 -6.27-999 ?-999 ?-999 ? CH3 ACT D 2s mALA~C 64 32.63 2.47 26.17 32.23 1.72 25.64 34.29 2.61 27.95 34.66 3.31 28.90 32.82 2.44 27.61 32.26 1.11 28.21 2 0 8.19-999 ?-999 ?-999 ? O1 EDO C 7 mMETC 65 35.16 1.95 27.18 34.74 1.41 26.45 37.14 3.46 27.13 38.01 3.99 27.86 36.61 2.06 27.44 37.43 1.01 26.69 2 0 5.78-999 ?-999 ?-999 ? O1 EDO C 7 mARG~C 66 36.61 4.07 26.08 35.97 3.52 25.54 36.44 6.42 26.86 37.13 7.37 27.22 36.98 5.47 25.78 36.48 5.91 24.43 2 0 6.68-999 ?-999 ?-999 ? O2 EDO C 7 mASP~C 67 35.23 6.18 27.39 34.73 5.44 26.95 35.74 6.89 29.70 36.04 7.91 30.36 34.72 6.95 28.53 33.38 6.39 29.04 2 0 9.90-999 ?-999 ?-999 ? CH3 ACT D 2 mILE~C 68 36.22 5.68 29.99 35.85 4.95 29.42 38.53 6.19 30.76 39.07 6.89 31.63 37.22 5.44 31.04 37.48 3.92 31.20 3 0 9.55-999 ?-999 ?-999 ? O2 EDO C 7 mGLN~C 69 38.99 6.06 29.53 38.46 5.44 28.95 40.07 8.32 29.31 40.98 8.98 29.87 40.19 6.79 29.09 40.37 6.49 27.61 2 0 -6.87-999 ?-999 ?-999 ? O2 EDO D 23s mPHE~C 70 38.97 8.90 28.81 38.37 8.28 28.30 38.49 10.69 30.47 38.85 11.79 30.85 38.68 10.30 29.00 37.41 10.65 28.22 3 0 9.07-999 ?-999 ?-999 ? O1 EDO D 16 mALA~C 71 37.91 9.82 31.28 37.60 8.99 30.82 39.11 10.31 33.39 39.28 11.25 34.17 37.77 10.10 32.71 36.94 8.97 33.43 2 0 9.89-999 ?-999 ?-999 ? OXT ACT C 4 mARG~C 72 40.09 9.48 33.03 39.85 8.80 32.33 42.03 10.94 33.22 42.64 11.63 34.04 41.40 9.60 33.63 42.27 8.42 33.23 2 0 10.59-999 ?-999 ?-999 ? O1 EDO D 16 mLEU~C 73 41.89 11.27 31.94 41.48 10.56 31.37 41.70 13.71 32.24 42.40 14.63 32.69 42.33 12.59 31.46 42.02 12.76 29.99 3 0 6.81-999 ?-999 ?-999 ? O1 EDO D 16 mALA~C 74 40.37 13.64 32.35 39.98 12.82 31.95 40.06 14.89 34.42 40.27 16.03 34.81 39.57 14.68 33.00 38.12 14.28 33.01 2 0 7.08-999 ?-999 ?-999 ? OXT ACT C 4 mLEU~C 75 40.27 13.81 35.17 40.10 12.94 34.71 41.98 14.76 36.63 42.06 15.67 37.46 40.72 13.92 36.55 40.98 12.54 37.17 3 0 8.18-999 ?-999 ?-999 ? OXT ACT C 4 mPHE~C 76 42.95 14.47 35.77 42.72 13.77 35.10 44.25 16.53 35.20 45.25 17.22 35.27 44.25 15.16 35.84 45.36 14.29 35.25 3 0 8.42-999 ?-999 ?-999 ? ZN ZN C 501 mHIS~C 77 43.13 16.95 34.61 42.44 16.24 34.47 42.13 19.09 35.25 41.68 20.21 34.99 42.96 18.32 34.21 42.28 18.41 32.86 3 0 6.56-999 ?-999 ?-999 ? ZN ZN C 501s mGLY.C 78 41.93 18.51 36.43 42.39 17.63 36.55 39.62 19.29 37.02 38.99 20.30 37.36 41.08 19.14 37.43-999.99-999.99-999.99 1 0 6.33-999 ?-999 ?-999 ? O ACT C 4 mGLN~C 79 39.10 18.27 36.35 39.76 17.53 36.18 36.99 17.02 36.50 36.55 16.10 35.80 37.71 18.21 35.89 37.63 18.22 34.34 2 0 -3.38-999 ?-999 ?-999 ? OXT ACT C 4s mPRO~C 80 36.80 17.04 37.84 37.15 17.84 38.32 34.66 15.76 38.08 34.19 14.62 37.98 36.13 15.93 38.50 36.24 16.29 40.00 3 0 -4.06-999 ?-999 ?-999 ? O ACT C 4s mASP~C 81 33.94 16.84 37.77 34.42 17.72 37.83 32.48 15.95 36.03 31.61 15.11 35.82 32.54 16.68 37.37 31.79 18.03 37.21 2 0 -3.65-999 ?-999 ?-999 ? O ACT C 4s mSER~C 82 33.41 16.27 35.14 34.03 17.01 35.43 33.86 14.09 34.07 33.27 13.19 33.44 33.50 15.57 33.85 34.54 16.25 32.96 2 0 -3.92-999 ?-999 ?-999 ? OXT ACT C 4s mALA~C 83 34.84 13.82 34.94 35.27 14.63 35.35 34.00 11.64 35.72 33.81 10.50 35.33 35.22 12.43 35.24 36.30 12.37 36.29 2 0 6.69-999 ?-999 ?-999 ? OXT ACT C 4 mLYS~C 84 33.17 12.27 36.56 33.48 13.18 36.84 30.97 11.32 35.86 30.43 10.21 35.78 31.93 11.65 37.02 31.22 12.53 38.06 2 0 8.06-999 ?-999 ?-999 ? OXT ACT C 4 mLYS~C 85 30.73 12.30 35.00 31.22 13.15 35.18 30.27 10.93 32.98 29.47 10.10 32.56 29.83 12.10 33.87 29.72 13.39 33.03 2 0 -8.52-999 ?-999 ?-999 ? OXT ACT C 4s mLEU~C 86 31.57 10.87 32.74 32.09 11.59 33.19 32.15 8.47 32.48 31.83 7.48 31.79 32.19 9.86 31.88 33.63 10.25 31.62 3 0 10.09-999 ?-999 ?-999 ? OXT ACT C 4 mTHR~C 87 32.47 8.38 33.76 32.73 9.25 34.18 30.98 6.62 34.65 30.72 5.43 34.56 32.43 7.11 34.49 33.16 7.22 35.86 2 0 12.17-999 ?-999 ?-999 ? OXT ACT C 4 mASP~C 88 30.03 7.54 34.87 30.37 8.47 34.99 28.12 6.63 33.58 27.32 5.71 33.51 28.60 7.17 34.94 27.75 8.39 35.32 2 0 13.30-999 ?-999 ?-999 ? OXT ACT C 4 mASP~C 89 28.63 7.22 32.50 29.26 7.98 32.69 28.87 5.39 30.89 28.14 4.54 30.37 28.29 6.78 31.16 28.76 7.75 30.09 2 0 12.04-999 ?-999 ?-999 ? OXT ACT D 2 mALA~C 90 30.12 5.15 31.29 30.59 5.96 31.64 29.86 2.76 31.95 29.56 1.67 31.43 30.73 3.80 31.21 32.18 3.83 31.76 2 0 11.45-999 ?-999 ?-999 ? C1 EDO C 11 mALA~C 91 29.42 3.11 33.16 29.72 4.02 33.43 27.26 1.93 33.29 26.82 0.80 33.29 28.58 2.24 34.00 28.36 2.86 35.38 2 0 11.65-999 ?-999 ?-999 ? C1 EDO C 11 mALA~C 92 26.64 2.95 32.68 27.10 3.83 32.77 25.57 1.83 30.77 24.76 0.93 30.54 25.38 2.76 31.96 24.84 4.11 31.50 2 0 10.05-999 ?-999 ?-999 ? O1 EDO C 11 mLEU~C 93 26.61 2.05 29.98 27.18 2.82 30.26 27.07 -0.27 29.21 26.51 -1.20 28.61 26.86 1.19 28.80 28.10 1.69 28.04 3 0 6.85-999 ?-999 ?-999 ? C1 EDO C 11 mLEU~C 94 27.86 -0.45 30.26 28.18 0.40 30.67 27.06 -2.52 31.40 27.03 -3.74 31.37 28.23 -1.78 30.76 29.41 -1.70 31.74 3 0 6.97-999 ?-999 ?-999 ? C1 EDO C 11 mALA~C 95 26.07 -1.76 31.89 26.23 -0.78 31.79 23.88 -2.93 31.50 22.87 -3.53 31.89 24.86 -2.33 32.51 24.17 -1.26 33.35 2 0 8.05-999 ?-999 ?-999 ? C1 EDO C 11 mALA.C 96 24.11 -2.77 30.20 24.86 -2.13 30.00 23.31 -4.95 29.52 24.27 -5.53 30.04 23.35 -3.46 29.16 24.02 -3.26 27.77 2 0 -4.72-999 ?-999 ?-999 ? O1 EDO C 11s mASP~C 97 22.18 -5.60 29.23 21.50 -5.11 28.68 22.98 -7.98 29.09 23.50 -7.80 28.00 22.04 -6.96 29.72 20.58 -7.45 29.69 2 0 6.38-999 ?-999 ?-999 ? O1 EDO C 11 mASP~C 98 23.16 -9.06 29.84 22.64 -9.06 30.69 23.67 -10.75 28.08 24.57 -11.12 27.31 24.03 -10.14 29.46 24.04 -11.19 30.58 2 0 7.78-999 ?-999 ?-999 ? C1 EDO C 11 mALA~C 99 22.38 -10.81 27.75 21.76 -10.52 28.48 22.47 -10.44 25.30 22.85 -10.97 24.25 21.94 -11.28 26.45 20.43 -11.34 26.41 2 0 7.92-999 ?-999 ?-999 ? O1 EDO C 11 mSER~C 100 22.49 -9.12 25.49 22.15 -8.84 26.39 24.50 -8.29 24.32 25.03 -8.25 23.19 22.98 -8.19 24.47 22.56 -6.76 24.81 2 0 -4.43-999 ?-999 ?-999 ? O1 EDO C 11s mTRP~C 101 25.20 -8.43 25.42 24.67 -8.40 26.27 27.02 -9.97 24.70 28.04 -10.10 24.04 26.66 -8.62 25.34 27.28 -8.50 26.72 3 0 -4.32-999 ?-999 ?-999 ? C2 EDO C 11s mALA~C 102 26.18 -10.98 24.89 25.31 -10.71 25.32 26.89 -12.49 23.03 27.78 -13.25 22.68 26.51 -12.36 24.50 25.33 -13.32 24.85 2 0 7.68-999 ?-999 ?-999 ? C2 EDO C 11 mLYS~C 103 26.24 -11.73 22.16 25.52 -11.17 22.58 28.03 -11.54 20.43 28.55 -12.01 19.43 26.55 -11.73 20.73 25.74 -10.61 20.05 2 0 7.47-999 ?-999 ?-999 ? C2 EDO C 11 mPHE.C 104 28.70 -10.84 21.33 28.18 -10.67 22.17 31.10 -11.09 22.02 32.27 -10.80 21.93 30.07 -10.38 21.13 30.12 -8.89 21.40 3 0 7.13-999 ?-999 ?-999 ? C2 EDO C 11 mVAL.C 105 30.65 -12.03 22.84 29.67 -12.19 22.78 32.37 -13.77 22.93 31.82 -14.54 22.11 31.55 -12.76 23.73 30.77 -13.46 24.87 3 0 9.55-999 ?-999 ?-999 ? C2 EDO C 11 mLYS.C 106 33.67 -13.76 23.18 33.95 -13.08 23.85 34.60 -16.01 23.26 34.82 -16.07 24.45 34.60 -14.66 22.54 36.00 -14.04 22.55 2 0 6.72-999 ?-999 ?-999 ? ZN ZN C 503 mTHR.C 107 34.38 -17.08 22.50 34.31 -16.88 21.52 35.51 -19.24 22.95 35.63 -20.32 23.55 34.24 -18.43 23.07 33.06 -19.18 22.40 2 0 6.88-999 ?-999 ?-999 ? ZN ZN C 503 mASP.C 108 36.48 -18.72 22.22 36.27 -17.82 21.83 38.98 -18.68 22.51 40.06 -18.88 21.98 37.74 -19.42 22.00 37.89 -19.82 20.51 2 0 -5.49-999 ?-999 ?-999 ? ZN ZN C 503s mALA.C 109 38.83 -17.85 23.54 37.89 -17.79 23.89 40.92 -18.07 24.79 40.55 -18.70 25.75 39.95 -17.10 24.10 39.44 -16.06 25.08 2 0 -5.12-999 ?-999 ?-999 ? O2 EDO B 21s mLYS.C 110 42.15 -18.16 24.30 42.31 -17.59 23.50 43.76 -18.48 26.23 44.30 -19.23 27.05 43.17 -19.05 24.93 44.32 -19.37 23.96 2 0 4.79-999 ?-999 ?-999 ? O2 EDO B 21 mALA.C 111 43.65 -17.16 26.41 43.14 -16.70 25.68 43.17 -15.53 28.15 42.57 -14.73 27.46 44.21 -16.46 27.56 45.43 -15.67 27.18 2 0 4.99-999 ?-999 ?-999 ? C2 EDO B 21 mLYS.C 112 43.01 -15.67 29.46 43.53 -16.44 29.84 42.97 -14.54 31.58 43.67 -15.41 32.15 42.19 -14.85 30.30 40.90 -15.58 30.66 2 0 4.78-999 ?-999 ?-999 ? C1 EDO B 22 mMETC 113 42.80 -13.32 32.10 42.25 -12.71 31.54 42.53 -13.37 34.60 43.06 -13.63 35.70 43.38 -12.95 33.40 43.60 -11.44 33.45 2 0 5.32-999 ?-999 ?-999 ? C1 EDO B 22 mILE.C 114 41.22 -13.35 34.39 40.95 -13.06 33.47 39.14 -14.53 34.82 38.91 -14.51 33.59 40.27 -13.73 35.43 39.69 -12.52 36.13 3 0 4.40-999 ?-999 ?-999 ? C1 EDO B 22 mALA.C 115 38.47 -15.32 35.67 38.79 -15.28 36.61 36.19 -15.21 34.95 35.59 -14.68 35.87 37.36 -16.15 35.22 36.99 -17.22 36.28 2 0 4.32-999 ?-999 ?-999 ? O1 EDO B 22 mASP.C 116 35.94 -14.95 33.69 36.48 -15.50 33.06 34.59 -14.22 31.82 35.27 -14.99 31.15 34.94 -13.97 33.27 35.55 -12.56 33.40 2 0 6.99-999 ?-999 ?-999 ? O1 EDO B 22 mARG.C 117 33.53 -13.56 31.35 33.00 -13.10 32.07 33.99 -12.38 29.28 33.93 -11.25 29.74 33.18 -13.50 29.93 31.70 -13.16 29.77 2 0 9.20-999 ?-999 ?-999 ? O1 EDO B 22 mTYR^C 118 34.74 -12.73 28.26 34.70 -13.70 28.04 34.81 -11.38 26.25 34.54 -12.23 25.39 35.53 -11.75 27.53 36.92 -12.30 27.26 3 0 9.40-999 ?-999 ?-999 ? O2 EDO B 21 mVAL^C 119 34.49 -10.09 26.15 34.75 -9.55 26.95 34.84 -8.93 24.00 35.75 -8.21 24.37 33.84 -9.51 24.99 32.93 -8.37 25.46 3 0 9.03-999 ?-999 ?-999 ? C2 EDO C 11 mILE^C 120 34.65 -9.19 22.72 33.92 -9.86 22.54 34.87 -7.15 21.56 33.81 -6.97 21.00 35.46 -8.55 21.69 35.40 -9.28 20.34 3 0 6.70-999 ?-999 ?-999 ? C2 EDO C 13 mILE^C 121 35.56 -6.17 22.13 36.41 -6.48 22.56 35.79 -3.93 21.05 35.35 -2.82 20.76 35.10 -4.78 22.13 35.29 -4.13 23.52 3 0 -5.78-999 ?-999 ?-999 ? O1 EDO C 7s mASN^C 122 36.79 -4.50 20.40 37.02 -5.43 20.68 38.32 -4.77 18.58 38.65 -5.86 19.07 37.49 -3.79 19.36 38.40 -2.71 19.99 2 0 -4.91-999 ?-999 ?-999 ? O1 EDO C 7s mALA^C 123 38.64 -4.40 17.35 38.29 -3.50 17.08 40.02 -4.41 15.37 39.42 -3.41 14.99 39.44 -5.26 16.48 38.58 -6.36 15.88 2 0 5.56-999 ?-999 ?-999 ? C1 EDO C 13 mSER^C 124 41.11 -4.88 14.80 41.44 -5.74 15.18 42.51 -5.12 12.81 42.79 -6.26 13.22 41.75 -4.16 13.70 42.69 -3.13 14.24 2 0 6.36-999 ?-999 ?-999 ? O2 EDO D 8 mILE^C 125 42.78 -4.68 11.59 42.44 -3.76 11.40 45.01 -5.45 10.87 45.59 -4.37 10.99 43.53 -5.49 10.63 43.20 -5.04 9.19 3 0 8.07-999 ?-999 ?-999 ? C2 EDO D 8 mALA^C 126 45.62 -6.62 10.95 44.99 -7.39 11.03 47.41 -7.25 9.51 46.87 -8.24 9.04 47.08 -6.78 10.93 47.54 -7.77 11.97 2 0 7.51-999 ?-999 ?-999 ? O1 EDO B 29 mLEU^C 127 48.31 -6.53 8.84 48.73 -5.79 9.37 50.14 -6.76 7.22 50.81 -5.84 7.66 48.63 -6.81 7.45 47.91 -5.79 6.57 3 0 8.80-999 ?-999 ?-999 ? O1 EDO B 29 mSER^C 128 50.67 -7.74 6.46 49.99 -8.43 6.18 52.24 -8.18 4.61 51.69 -9.16 4.13 52.06 -7.83 6.09 52.83 -8.84 6.94 2 0 8.87-999 ?-999 ?-999 ? O1 EDO B 29 mGLU.C 129 52.98 -7.34 3.89 53.15 -6.46 4.33 54.81 -6.99 2.33 55.26 -6.22 3.17 53.49 -7.71 2.57 52.47 -7.41 1.47 2 0 12.24-999 ?-999 ?-999 ? O1 EDO B 29 mASP.C 130 55.43 -7.27 1.18 54.94 -7.90 0.58 56.69 -5.34 0.14 57.75 -4.71 -0.01 56.74 -6.68 0.87 57.69 -7.68 0.19 2 0 14.27-999 ?-999 ?-999 ? O1 EDO B 29 mTYR.C 131 55.49 -4.95 -0.31 54.76 -5.60 -0.11 55.96 -3.56 -2.37 55.99 -2.47 -2.94 55.26 -3.68 -1.01 55.57 -2.49 -0.09 3 0 15.66-999 ?-999 ?-999 ? O1 EDO D 17 mVAL.C 132 56.46 -4.69 -2.90 56.39 -5.49 -2.29 56.00 -5.29 -5.17 55.55 -6.43 -4.99 57.06 -4.74 -4.24 58.25 -5.65 -4.26 3 0 17.84-999 ?-999 ?-999 ? O2 EDO D 17 mALA.C 133 55.62 -4.50 -6.17 56.09 -3.62 -6.19 55.14 -5.99 -8.07 56.25 -5.87 -8.56 54.59 -4.93 -7.13 54.07 -3.74 -7.94 2 0 17.58-999 ?-999 ?-999 ? O2 EDO D 17 mTHR~C 134 54.33 -7.00 -8.33 53.51 -7.01 -7.76 53.32 -8.34 -10.05 52.24 -8.19 -9.48 54.62 -8.01 -9.36 55.24 -9.31 -8.77 2 0 16.40-999 ?-999 ?-999 ? ZN ZN C 504 mPRO~C 135 53.38 -8.85 -11.29 54.29 -8.88 -11.70 51.42 -10.39 -11.16 50.20 -10.37 -11.09 52.17 -9.30 -11.95 52.71 -9.88 -13.28 3 0 13.43-999 ?-999 ?-999 ? ZN ZN C 504 mGLU~C 136 52.16 -11.31 -10.55 53.15 -11.19 -10.66 50.73 -11.82 -8.60 49.59 -12.19 -8.35 51.53 -12.39 -9.77 52.60 -13.41 -9.30 2 0 12.75-999 ?-999 ?-999 ? ZN ZN C 504 mLYS~C 137 51.33 -10.87 -7.88 52.26 -10.65 -8.17 49.46 -9.38 -7.23 48.40 -9.42 -6.64 50.64 -10.23 -6.76 51.62 -9.38 -5.95 2 0 13.04-999 ?-999 ?-999 ? ZN ZN C 504 mGLU~C 138 49.65 -8.62 -8.31 50.57 -8.66 -8.69 47.36 -8.66 -9.26 46.21 -8.30 -9.02 48.56 -7.80 -8.85 49.07 -6.95 -10.01 2 0 -11.05-999 ?-999 ?-999 ? ZN ZN C 504s mSER~C 139 47.63 -9.80 -9.89 48.60 -9.97 -10.07 45.81 -11.26 -9.06 44.59 -11.40 -9.06 46.52 -10.70 -10.27 47.03 -11.85 -11.11 2 0 7.91-999 ?-999 ?-999 ? ZN ZN C 504 mALA~C 140 46.59 -11.60 -8.03 47.56 -11.47 -8.19 45.15 -11.09 -6.10 44.09 -11.38 -5.60 46.04 -12.13 -6.77 47.14 -12.57 -5.84 2 0 8.99-999 ?-999 ?-999 ? ZN ZN C 504 mILE~C 141 45.62 -9.84 -6.12 46.53 -9.75 -6.52 43.55 -8.51 -6.35 42.51 -8.34 -5.74 44.85 -8.71 -5.59 45.70 -7.43 -5.59 3 0 9.59-999 ?-999 ?-999 ? ZN ZN C 504 mGLN~C 142 43.62 -8.52 -7.69 44.54 -8.61 -8.05 41.42 -9.53 -8.18 40.24 -9.30 -8.02 42.42 -8.42 -8.52 42.78 -8.50 -10.02 2 0 6.35-999 ?-999 ?-999 ? ZN ZN C 504 mSER~C 143 41.93 -10.74 -8.06 42.91 -10.79 -8.22 40.47 -11.75 -6.35 39.27 -11.94 -6.17 41.09 -11.89 -7.74 41.90 -13.19 -7.84 2 0 5.12-999 ?-999 ?-999 ? ZN ZN C 504 mALA~C 144 41.28 -11.39 -5.36 42.25 -11.32 -5.62 39.69 -10.07 -3.98 38.69 -10.24 -3.29 40.78 -11.13 -4.01 41.98 -10.74 -3.06 2 0 8.65-999 ?-999 ?-999 ? ZN ZN C 504 mASN~C 145 39.87 -8.98 -4.71 40.74 -8.96 -5.20 37.54 -8.42 -5.33 36.47 -8.07 -4.82 38.89 -7.89 -4.79 39.40 -6.76 -5.69 2 0 8.74-999 ?-999 ?-999 ? ZN ZN C 504 mGLU~C 146 37.61 -9.23 -6.38 38.55 -9.39 -6.70 35.69 -10.72 -5.97 34.47 -10.67 -5.82 36.41 -9.84 -6.99 36.81 -10.66 -8.23 2 0 -6.46-999 ?-999 ?-999 ? ZN ZN C 504s mLYS~C 147 36.46 -11.50 -5.24 37.43 -11.46 -5.47 35.30 -11.56 -3.04 34.23 -11.90 -2.59 35.93 -12.34 -4.19 37.02 -13.29 -3.72 2 0 8.81-999 ?-999 ?-999 ? ZN ZN C 504 mLEU~C 148 35.93 -10.47 -2.60 36.80 -10.27 -3.05 34.05 -8.99 -1.97 33.11 -8.83 -1.15 35.35 -9.65 -1.52 36.35 -8.58 -1.01 3 0 8.50-999 ?-999 ?-999 ? O ACT D 5 mALA~C 149 33.99 -8.59 -3.24 34.82 -8.77 -3.78 31.56 -8.85 -3.64 30.44 -8.35 -3.46 32.79 -7.94 -3.79 32.98 -7.54 -5.26 2 0 7.16-999 ?-999 ?-999 ? O ACT D 5 mLYS~C 150 31.78 -10.16 -3.69 32.74 -10.41 -3.80 30.56 -11.72 -2.17 29.75 -12.63 -1.92 30.69 -11.14 -3.60 30.85 -12.24 -4.69 2 0 7.92-999 ?-999 ?-999 ? O ACT D 5 mGLY.C 151 31.31 -11.16 -1.22 31.90 -10.41 -1.52 32.07 -12.89 0.46 31.89 -13.48 1.51 31.26 -11.64 0.16-999.99-999.99-999.99 1 0 6.91-999 ?-999 ?-999 ? O ACT D 5 mASP~C 152 32.93 -13.31 -0.48 32.96 -12.71 -1.28 35.05 -14.22 0.39 36.14 -14.15 -0.21 33.74 -14.52 -0.33 33.98 -15.21 -1.68 2 0 10.62-999 ?-999 ?-999 ? O ACT D 5 mGLN~C 153 34.91 -14.06 1.71 33.98 -14.19 2.05 37.11 -14.81 2.52 38.30 -14.50 2.36 36.02 -13.73 2.57 35.52 -13.55 4.01 2 0 10.18-999 ?-999 ?-999 ? ZN ZN C 505 mLYS~C 154 36.72 -16.07 2.67 35.74 -16.21 2.75 38.53 -17.22 1.44 39.77 -17.33 1.49 37.72 -17.16 2.70 37.04 -18.52 2.87 2 0 11.64-999 ?-999 ?-999 ? ZN ZN C 505 mGLY~C 155 37.86 -17.17 0.30 36.86 -17.08 0.40 39.51 -16.08 -1.17 40.62 -16.26 -1.63 38.54 -17.24 -0.97-999.99-999.99-999.99 1 0 12.55-999 ?-999 ?-999 ? ZN ZN C 504 mALA~C 156 39.07 -14.90 -0.77 38.13 -14.94 -0.40 41.15 -13.75 0.01 42.28 -13.47 -0.43 39.87 -13.67 -0.85 39.02 -12.48 -0.43 2 0 11.71-999 ?-999 ?-999 ? ZN ZN C 504 mILE~C 157 40.98 -14.17 1.26 40.03 -14.41 1.49 43.13 -15.37 1.75 44.35 -15.19 1.75 42.13 -14.27 2.18 41.66 -14.49 3.63 3 0 12.30-999 ?-999 ?-999 ? ZN ZN C 505 mASP~C 158 42.60 -16.51 1.30 41.60 -16.56 1.37 44.27 -17.10 -0.45 45.46 -17.38 -0.58 43.47 -17.57 0.77 42.66 -18.80 0.38 2 0 14.95-999 ?-999 ?-999 ? ZN ZN C 504 mTHR~C 159 43.60 -16.40 -1.36 42.64 -16.24 -1.14 45.39 -14.95 -2.25 46.47 -15.02 -2.83 44.25 -15.91 -2.58 43.21 -15.27 -3.49 2 0 11.76-999 ?-999 ?-999 ? ZN ZN C 504 mLEU~C 160 45.15 -14.07 -1.30 44.24 -14.14 -0.89 47.34 -13.84 -0.21 48.50 -13.60 -0.50 46.19 -13.10 -0.91 45.59 -12.05 0.00 3 0 13.59-999 ?-999 ?-999 ? ZN ZN C 504 mARG~C 161 47.02 -14.74 0.71 46.04 -14.84 0.85 48.97 -16.23 0.48 50.22 -16.16 0.61 48.02 -15.53 1.45 47.28 -16.54 2.33 2 0 16.82-999 ?-999 ?-999 ? ZN ZN C 505 mLEU~C 162 48.39 -16.91 -0.50 47.39 -16.88 -0.51 50.14 -16.72 -2.29 51.15 -17.20 -2.78 49.21 -17.63 -1.48 48.33 -18.49 -2.39 3 0 15.92-999 ?-999 ?-999 ? ZN ZN C 504 mALA~C 163 49.81 -15.43 -2.42 48.94 -15.21 -1.98 51.62 -13.68 -2.22 52.32 -12.75 -2.66 50.63 -14.43 -3.14 49.72 -13.43 -3.86 2 0 15.02-999 ?-999 ?-999 ? ZN ZN C 504 mGLY.C 164 51.67 -14.06 -0.95 51.02 -14.79 -0.73 52.05 -12.23 0.74 52.84 -11.41 1.25 52.59 -13.45 0.01-999.99-999.99-999.99 1 0 16.24-999 ?-999 ?-999 ? O1 EDO B 29 mILE.C 165 50.73 -12.10 0.78 50.25 -12.82 0.29 49.30 -11.61 2.64 48.35 -12.38 2.44 50.05 -11.00 1.47 49.09 -10.24 0.54 3 0 14.39-999 ?-999 ?-999 ? O1 EDO B 29 mGLY^C 166 49.77 -11.29 3.85 50.56 -10.69 3.82 48.20 -10.81 5.72 48.42 -9.62 5.77 49.17 -11.79 5.08-999.99-999.99-999.99 1 0 11.76-999 ?-999 ?-999 ? O1 EDO B 29 mVAL^C 167 47.08 -11.32 6.17 47.02 -12.31 6.09 45.35 -11.27 7.84 44.76 -12.30 7.58 46.03 -10.46 6.75 44.95 -10.03 5.72 3 0 11.41-999 ?-999 ?-999 ? ZN ZN C 505 mILE^C 168 45.42 -10.77 9.08 46.01 -9.97 9.16 44.06 -10.27 11.02 44.19 -9.08 10.72 44.67 -11.38 10.19 45.59 -12.27 11.08 3 0 8.87-999 ?-999 ?-999 ? ZN ZN C 505 mGLU^C 169 43.40 -10.69 12.08 43.42 -11.68 12.22 43.40 -9.65 14.31 43.72 -10.66 14.93 42.70 -9.76 12.96 41.31 -10.37 13.19 2 0 6.73-999 ?-999 ?-999 ? ZN ZN C 505s mASN^C 170 43.67 -8.42 14.77 43.64 -7.71 14.07 42.64 -7.97 16.86 41.74 -7.31 16.30 43.97 -8.17 16.18 44.83 -6.91 16.37 2 0 8.31-999 ?-999 ?-999 ? C1 EDO C 13 mGLN^C 171 42.48 -8.57 18.04 43.27 -9.11 18.34 41.58 -7.91 20.21 42.65 -8.20 20.78 41.27 -8.44 18.82 40.58 -9.79 18.97 2 0 -6.77-999 ?-999 ?-999 ? C1 EDO C 13s mTYR^C 172 40.65 -7.13 20.75 39.86 -6.97 20.16 39.62 -7.05 22.94 38.47 -6.80 22.61 40.78 -6.56 22.10 40.85 -5.01 22.05 3 0 5.80-999 ?-999 ?-999 ? C1 EDO C 7 mLEU^C 173 39.95 -7.77 24.01 40.93 -7.75 24.20 38.78 -7.91 26.24 39.74 -7.74 27.00 39.01 -8.52 24.83 39.51 -9.96 24.98 3 0 7.57-999 ?-999 ?-999 ? C1 EDO C 7 mMETC 174 37.52 -7.61 26.56 36.86 -7.87 25.85 36.42 -7.95 28.73 35.44 -8.53 28.31 37.13 -6.96 27.80 36.19 -5.78 27.53 2 0 7.65-999 ?-999 ?-999 ? C1 EDO C 7 mPRO^C 175 36.92 -8.13 29.98 37.78 -7.65 30.18 34.98 -8.19 31.41 35.09 -7.14 32.03 36.22 -8.96 30.96 37.26 -9.13 32.07 3 0 10.28-999 ?-999 ?-999 ? C2 EDO C 20 mLEU~C 176 33.82 -8.75 31.15 33.89 -9.67 30.78 32.31 -7.70 32.86 32.12 -6.54 33.23 32.55 -8.02 31.39 31.37 -8.80 30.81 3 0 10.27-999 ?-999 ?-999 ? C1 EDO C 11 mASN~C 177 32.28 -8.72 33.72 32.51 -9.60 33.30 33.03 -7.73 35.85 32.74 -6.87 36.69 31.95 -8.53 35.14 31.76 -9.88 35.85 2 0 9.07-999 ?-999 ?-999 ? C2 EDO C 20 mGLN~C 178 34.29 -7.98 35.49 34.40 -8.65 34.75 35.44 -5.83 35.76 35.77 -4.97 36.59 35.39 -7.31 36.16 36.72 -7.99 35.83 2 0 5.65-999 ?-999 ?-999 ? C2 EDO C 20 mTHR~C 179 35.14 -5.52 34.51 34.96 -6.30 33.91 33.87 -3.40 34.76 33.99 -2.27 35.19 35.08 -4.10 34.11 35.12 -3.93 32.62 2 0 6.86-999 ?-999 ?-999 ? C2 EDO C 20 mARG~C 180 32.71 -4.06 34.83 32.68 -4.93 34.32 32.01 -3.14 37.06 31.75 -2.02 37.56 31.58 -3.52 35.62 30.41 -4.51 35.66 2 0 8.31-999 ?-999 ?-999 ? C2 EDO C 20 mLYS~C 181 32.68 -4.09 37.70 32.84 -4.91 37.15 34.14 -2.81 39.20 34.05 -1.98 40.13 33.12 -3.94 39.09 33.71 -5.24 39.64 2 0 -5.56-999 ?-999 ?-999 ? C2 EDO C 20s mALA~C 182 35.08 -2.74 38.25 35.02 -3.44 37.54 35.46 -0.28 38.19 35.83 0.69 38.88 36.09 -1.66 38.34 37.24 -1.86 37.33 2 0 -3.52-999 ?-999 ?-999 ? O2 EDO C 20s mVAL~C 183 34.49 -0.18 37.29 34.28 -1.03 36.81 33.01 1.50 38.31 33.10 2.65 38.75 33.82 1.10 37.06 32.93 1.09 35.79 3 0 7.21-999 ?-999 ?-999 ? O2 EDO C 20 mALA~C 184 32.26 0.56 38.90 32.26 -0.33 38.44 32.48 1.31 41.25 32.17 2.24 42.02 31.52 0.87 40.13 30.70 -0.35 40.61 2 0 8.34-999 ?-999 ?-999 ? O2 EDO C 20 mGLN~C 185 33.60 0.61 41.39 33.72 -0.15 40.75 35.10 2.38 42.20 35.28 3.15 43.14 34.57 0.94 42.39 35.71 -0.07 42.29 2 0 -6.40-999 ?-999 ?-999 ? O2 EDO C 20s mSER~C 186 35.36 2.70 40.94 35.20 1.95 40.30 34.79 5.11 40.89 35.13 6.20 41.37 35.83 4.04 40.57 36.25 4.10 39.08 2 0 7.87-999 ?-999 ?-999 ? O2 EDO C 20 mGLN~C 187 33.52 4.80 40.62 33.41 3.91 40.18 32.43 6.06 42.44 32.29 7.23 42.86 32.42 5.73 40.95 31.07 5.14 40.55 2 0 11.03-999 ?-999 ?-999 ? O2 EDO C 20 mGLU~C 188 32.59 5.03 43.27 32.69 4.14 42.83 33.82 6.06 45.16 33.70 6.95 46.00 32.62 5.24 44.71 32.53 3.92 45.47 2 0 11.50-999 ?-999 ?-999 ? O2 EDO C 20 mLEU~C 189 34.99 5.81 44.57 34.98 5.09 43.88 36.03 8.02 44.49 36.42 8.92 45.25 36.16 6.55 44.94 37.42 5.90 44.35 3 0 11.28-999 ?-999 ?-999 ? O2 EDO C 20 mLEU~C 190 35.49 8.27 43.30 35.26 7.45 42.77 34.35 10.41 43.85 34.65 11.54 44.24 35.26 9.66 42.85 34.65 9.73 41.44 3 0 11.34-999 ?-999 ?-999 ? O ACT C 4 mLYS~C 191 33.25 9.78 44.24 33.11 8.89 43.80 33.05 10.76 46.53 32.69 11.77 47.17 32.33 10.35 45.23 31.20 9.35 45.53 2 0 12.36-999 ?-999 ?-999 ? O ACT C 4 mALA~C 192 34.04 9.97 46.92 34.20 9.20 46.30 35.95 11.18 47.92 36.72 11.45 48.85 34.82 10.18 48.13 35.38 8.83 48.65 2 0 14.28-999 ?-999 ?-999 ? O ACT C 4 mGLY.C 193 36.05 11.72 46.71 35.34 11.43 46.07 38.50 12.04 46.18 39.51 12.77 46.14 37.11 12.65 46.37-999.99-999.99-999.99 1 0 11.59-999 ?-999 ?-999 ? O ACT C 4 mLYS~C 194 38.55 10.72 46.02 37.65 10.29 45.98 40.17 9.80 44.46 40.07 8.72 43.88 39.82 9.98 45.93 39.75 8.64 46.67 2 0 13.82-999 ?-999 ?-999 ? O ACT C 4 mTYR~C 195 40.56 10.91 43.86 40.74 11.67 44.49 41.89 10.17 41.93 41.76 9.42 40.95 40.73 11.00 42.41 40.90 12.46 41.94 3 0 11.60-999 ?-999 ?-999 ? O ACT C 4 mTYR~C 196 43.03 10.33 42.57 43.01 10.99 43.32 43.94 8.06 42.19 44.29 7.30 41.24 44.22 9.57 42.16 45.47 9.95 42.97 3 0 14.07-999 ?-999 ?-999 ? O2 EDO C 20 mGLU~C 197 43.32 7.61 43.27 43.12 8.31 43.95 41.98 5.72 42.39 42.12 4.60 41.82 42.96 6.21 43.45 42.40 6.04 44.85 2 0 10.89-999 ?-999 ?-999 ? O2 EDO C 20 mALA~C 198 40.95 6.51 42.13 40.89 7.32 42.71 40.74 6.04 39.73 40.45 5.13 38.93 40.01 6.18 41.07 38.88 7.23 40.97 2 0 9.55-999 ?-999 ?-999 ? O2 EDO C 20 mASN~C 199 41.65 6.96 39.45 41.72 7.70 40.12 43.20 5.53 38.12 43.20 4.94 37.03 42.47 6.88 38.24 43.47 8.07 38.19 2 0 10.90-999 ?-999 ?-999 ? O2 EDO C 20 mLEU~C 200 43.74 5.02 39.22 43.61 5.57 40.05 43.53 2.56 39.00 43.85 1.61 38.29 44.48 3.75 39.18 45.36 3.56 40.40 3 0 9.05-999 ?-999 ?-999 ? O2 EDO C 20 mVAL~C 201 42.34 2.62 39.62 42.22 3.41 40.22 40.96 1.53 37.91 40.89 0.47 37.26 41.34 1.57 39.41 40.09 1.74 40.30 3 0 5.48-999 ?-999 ?-999 ? O2 EDO C 20 mLEU~C 202 40.74 2.72 37.34 40.79 3.51 37.96 41.64 2.33 35.02 41.45 1.63 34.01 40.45 2.82 35.90 39.97 4.22 35.53 3 0 7.48-999 ?-999 ?-999 ? O2 EDO C 20 mLYS~C 203 42.86 2.65 35.45 42.86 3.25 36.25 44.07 0.63 34.76 44.33 -0.03 33.72 44.08 2.16 34.78 45.36 2.72 35.47 2 0 9.18-999 ?-999 ?-999 ? O2 EDO C 20 mGLY~C 204 43.75 0.05 35.91 43.59 0.68 36.66 42.59 -1.96 35.07 42.82 -2.95 34.39 43.66 -1.42 36.02-999.99-999.99-999.99 1 0 6.54-999 ?-999 ?-999 ? O2 EDO C 20 mALA~C 205 41.43 -1.29 34.99 41.34 -0.52 35.62 40.97 -1.72 32.60 40.75 -2.66 31.82 40.40 -1.72 34.04 39.20 -0.84 34.14 2 0 6.35-999 ?-999 ?-999 ? O2 EDO C 20 mGLU~C 206 41.72 -0.69 32.25 41.81 0.01 32.97 43.38 -1.74 30.70 43.40 -2.38 29.64 42.36 -0.62 30.92 43.00 0.74 30.74 2 0 7.38-999 ?-999 ?-999 ? O2 EDO C 7 mGLU~C 207 44.16 -2.02 31.73 44.01 -1.40 32.50 44.53 -4.51 31.68 45.25 -5.46 31.35 45.14 -3.11 31.72 46.04 -3.00 32.92 2 0 9.64-999 ?-999 ?-999 ? C2 EDO C 7 mGLY~C 208 43.24 -4.60 32.01 42.85 -3.74 32.33 42.01 -6.18 30.52 41.48 -7.28 30.29 42.46 -5.83 31.92-999.99-999.99-999.99 1 0 9.06-999 ?-999 ?-999 ? C2 EDO C 20 mILE.C 209 42.20 -5.28 29.54 42.57 -4.39 29.83 43.01 -6.48 27.64 44.19 -6.09 27.57 41.89 -5.58 28.16 41.68 -4.28 27.28 3 0 6.88-999 ?-999 ?-999 ? C2 EDO C 7 mVAL^C 210 42.63 -7.68 27.25 41.65 -7.83 27.38 43.67 -8.56 25.18 42.67 -8.45 24.46 43.55 -8.68 26.70 43.10 -10.09 27.11 3 0 9.00-999 ?-999 ?-999 ? C2 EDO C 7 mVAL^C 211 44.92 -8.57 24.72 45.61 -8.61 25.43 45.26 -9.94 22.74 45.81 -10.84 23.37 45.23 -8.51 23.29 46.62 -7.82 22.99 3 0 7.86-999 ?-999 ?-999 ? ZN ZN B 503 mASP^C 212 44.66 -10.15 21.58 44.22 -9.34 21.20 44.71 -11.28 19.44 44.55 -10.18 18.92 44.66 -11.47 20.94 43.39 -12.21 21.38 2 0 -4.67-999 ?-999 ?-999 ? ZN ZN B 503s mSER^C 213 45.03 -12.34 18.74 45.31 -13.12 19.30 44.16 -13.55 16.83 44.11 -14.56 17.50 44.95 -12.35 17.29 46.35 -12.39 16.67 2 0 5.42-999 ?-999 ?-999 ? ZN ZN B 503 mGLU^C 214 43.54 -13.42 15.67 43.59 -12.52 15.25 42.84 -14.41 13.59 42.81 -13.31 13.05 42.84 -14.54 15.10 41.41 -14.59 15.60 2 0 -6.57-999 ?-999 ?-999 ? ZN ZN C 503s mMETC 215 42.85 -15.55 12.91 43.00 -16.37 13.45 41.24 -15.01 11.14 40.27 -15.13 11.91 42.64 -15.52 11.48 42.95 -16.89 10.85 2 0 7.94-999 ?-999 ?-999 ? ZN ZN C 503 mLEU^C 216 41.13 -14.44 9.95 41.98 -14.42 9.43 38.82 -14.94 9.19 37.64 -14.69 9.42 39.88 -13.88 9.48 40.12 -13.02 8.26 3 0 5.64-999 ?-999 ?-999 ? ZN ZN C 505 mVAL^C 217 39.25 -16.08 8.68 40.22 -16.08 8.45 37.63 -17.67 9.76 36.52 -17.17 10.09 38.36 -17.24 8.46 39.16 -18.45 7.89 3 0 7.82-999 ?-999 ?-999 ? ZN ZN C 505 mALA^D 42 23.64 7.92 21.82 23.96 6.98 21.74 23.76 9.98 23.19 24.45 11.02 23.09 23.17 9.34 21.95 21.64 9.39 22.00 2 0 7.02-999 ?-999 ?-999 ? OXT ACT D 2 mALA^D 43 23.45 9.39 24.35 22.81 8.63 24.25 25.54 9.80 25.63 26.18 10.82 25.92 24.00 9.82 25.66 23.46 8.94 26.79 2 0 8.51-999 ?-999 ?-999 ? OXT ACT D 2 mTHR^D 44 26.11 8.67 25.24 25.46 7.93 25.06 28.14 9.61 24.16 29.17 10.19 24.43 27.58 8.57 25.09 27.98 7.17 24.60 2 0 6.09-999 ?-999 ?-999 ? OXT ACT D 2 mTHR^D 45 27.46 9.86 23.04 26.60 9.36 22.95 28.06 12.22 22.65 29.05 12.94 22.48 27.99 10.80 22.06 27.11 10.79 20.78 2 0 -3.67-999 ?-999 ?-999 ? OXT ACT D 2s mGLN^D 46 27.01 12.61 23.35 26.27 11.94 23.38 27.99 14.03 25.10 28.68 15.05 25.22 26.96 13.93 24.01 25.58 14.13 24.66 2 0 7.32-999 ?-999 ?-999 ? OXT ACT D 2 mVAL^D 47 28.07 12.99 25.92 27.44 12.24 25.70 30.44 13.09 26.57 31.23 13.89 27.09 29.00 12.98 27.05 28.81 11.77 27.96 3 0 8.68-999 ?-999 ?-999 ? OXT ACT D 2 mGLN^D 48 30.79 12.27 25.58 30.06 11.66 25.26 32.48 13.60 24.36 33.59 14.10 24.50 32.15 12.28 25.04 32.37 11.14 24.05 2 0 7.00-999 ?-999 ?-999 ? OXT ACT D 2 mLYS^D 49 31.52 14.18 23.63 30.66 13.68 23.59 32.04 16.57 23.95 32.98 17.32 23.81 31.76 15.45 22.95 30.56 15.82 22.08 2 0 -7.70-999 ?-999 ?-999 ? OXT ACT D 2s mGLU^D 50 31.22 16.68 24.99 30.47 16.02 25.04 32.77 17.53 26.69 33.55 18.47 26.81 31.44 17.72 25.97 30.34 17.83 27.00 2 0 9.88-999 ?-999 ?-999 ? OXT ACT C 4 mALA^D 51 33.06 16.31 27.15 32.35 15.62 26.98 35.56 16.34 26.97 36.53 16.98 27.43 34.33 16.04 27.83 34.36 14.57 28.29 2 0 8.03-999 ?-999 ?-999 ? OXT ACT C 4 mALA^D 52 35.51 15.89 25.72 34.66 15.43 25.48 36.81 17.54 24.47 37.94 18.04 24.44 36.62 16.07 24.80 36.37 15.22 23.52 2 0 7.82-999 ?-999 ?-999 ? O1 EDO D 16 mASP^D 53 35.70 18.27 24.27 34.85 17.74 24.30 36.56 20.42 25.14 37.45 21.23 24.86 35.79 19.71 24.02 34.38 20.33 23.91 2 0 7.74-999 ?-999 ?-999 ? O2 EDO D 9 mVAL^D 54 36.25 20.11 26.40 35.55 19.40 26.49 38.35 20.31 27.75 39.13 20.94 28.47 36.91 20.80 27.52 36.10 20.68 28.84 3 0 8.04-999 ?-999 ?-999 ? O1 EDO D 16 mLEU^D 55 38.69 19.16 27.15 37.93 18.69 26.70 40.86 19.09 25.94 41.99 18.67 25.76 40.06 18.64 27.16 40.03 17.11 27.22 3 0 -4.28-999 ?-999 ?-999 ? O1 EDO D 16s mGLN^D 56 40.25 19.89 25.07 39.35 20.20 25.37 41.32 19.03 22.97 42.40 18.98 22.40 40.88 20.27 23.79 42.01 21.25 24.06 2 0 5.06-999 ?-999 ?-999 ? C2 EDO D 16 mVAL^D 57 40.46 18.03 22.92 39.66 18.17 23.49 39.52 16.75 21.11 38.35 16.87 21.49 40.68 16.85 22.10 40.63 15.55 22.95 3 0 -5.24-999 ?-999 ?-999 ? C1 EDO D 16s mALA^D 58 39.85 16.60 19.83 40.83 16.58 19.65 38.35 15.04 18.63 38.79 14.30 17.76 38.85 16.48 18.79 39.42 17.00 17.44 2 0 5.15-999 ?-999 ?-999 ? O2 EDO D 9 mVAL^D 59 37.39 14.65 19.47 37.12 15.34 20.14 36.19 13.00 18.02 36.11 11.83 17.59 36.81 13.31 19.40 35.80 13.02 20.59 3 0 6.57-999 ?-999 ?-999 ? O2 EDO D 9 mGLN^D 60 35.75 14.05 17.32 35.77 14.92 17.80 36.35 13.26 15.03 36.05 12.40 14.16 35.26 13.88 15.94 34.81 15.24 15.41 2 0 4.99-999 ?-999 ?-999 ? O2 EDO D 9 mGLY^D 61 37.61 13.64 15.26 37.71 14.36 15.94 38.99 11.58 14.98 39.20 10.70 14.15 38.74 13.02 14.55-999.99-999.99-999.99 1 0 6.92-999 ?-999 ?-999 ? O1 EDO D 26 mALA^D 62 38.96 11.33 16.28 38.87 12.14 16.85 37.96 9.08 16.13 38.21 7.94 15.76 39.04 9.94 16.80 38.90 9.94 18.30 2 0 3.87-999 ?-999 ?-999 ? O1 EDO D 26 mASN^D 63 36.75 9.63 16.01 36.68 10.56 16.36 35.87 8.66 13.91 35.56 7.58 13.42 35.64 8.90 15.40 34.32 9.63 15.66 2 0 -5.91-999 ?-999 ?-999 ? CH3 ACT D 2s mALA^D 64 36.41 9.64 13.19 36.56 10.49 13.70 37.78 8.33 11.67 37.71 7.47 10.79 36.73 9.44 11.78 37.25 10.74 11.12 2 0 8.24-999 ?-999 ?-999 ? O1 EDO D 26 mMETD 65 38.78 8.34 12.53 38.78 9.10 13.19 39.24 5.93 12.86 39.65 4.92 12.30 39.79 7.29 12.48 41.00 7.61 13.39 2 0 5.84-999 ?-999 ?-999 ? O1 EDO D 26 mARG^D 66 38.31 5.88 13.81 38.13 6.75 14.28 36.78 4.13 12.91 36.76 2.93 12.60 37.63 4.61 14.11 36.82 4.71 15.39 2 0 -6.45-999 ?-999 ?-999 ? O2 EDO D 26s mASP^D 67 36.09 5.05 12.22 36.10 5.96 12.61 36.35 4.03 10.00 36.01 3.04 9.38 35.38 4.69 10.98 34.79 5.90 10.24 2 0 9.50-999 ?-999 ?-999 ? CH3 ACT D 2 mILE^D 68 37.53 4.64 9.81 37.60 5.48 10.35 39.06 2.71 9.31 39.12 1.81 8.46 38.60 4.12 8.92 39.79 5.11 8.89 3 0 8.63-999 ?-999 ?-999 ? O2 EDO D 8 mGLN^D 69 39.37 2.54 10.59 39.33 3.39 11.12 38.65 0.20 10.86 38.97 -0.90 10.40 39.72 1.26 11.18 39.86 1.45 12.69 2 0 5.87-999 ?-999 ?-999 ? O2 EDO D 8 mPHE^D 70 37.39 0.53 11.13 37.29 1.45 11.51 36.07 -0.67 9.39 35.68 -1.78 9.00 36.28 -0.38 10.88 34.99 0.20 11.48 3 0 9.05-999 ?-999 ?-999 ? O1 EDO C 13 mALA^D 71 36.33 0.33 8.55 36.58 1.19 9.00 37.23 -0.90 6.63 36.88 -1.80 5.84 36.25 0.16 7.10 36.48 1.48 6.41 2 0 9.97-999 ?-999 ?-999 ? OXT ACT D 5 mARG^D 72 38.46 -0.83 7.13 38.61 -0.07 7.75 39.05 -3.25 7.20 39.18 -4.22 6.46 39.47 -1.85 6.75 40.82 -1.49 7.32 2 0 9.92-999 ?-999 ?-999 ? C2 EDO D 8 mLEU^D 73 38.53 -3.33 8.42 38.58 -2.48 8.95 36.84 -5.07 7.97 36.82 -6.23 7.56 37.95 -4.59 8.91 37.38 -4.41 10.32 3 0 6.81-999 ?-999 ?-999 ? O1 EDO C 13 mALA^D 74 35.89 -4.19 7.68 36.05 -3.28 8.08 35.15 -5.14 5.51 34.58 -6.16 5.05 34.73 -4.53 6.85 33.89 -3.32 6.64 2 0 7.17-999 ?-999 ?-999 ? OXT ACT D 5 mLEU^D 75 36.13 -4.51 4.88 36.48 -3.71 5.37 37.04 -6.39 3.63 36.63 -7.19 2.79 36.63 -4.96 3.57 37.79 -4.07 3.06 3 0 8.24-999 ?-999 ?-999 ? OXT ACT D 5 mPHE^D 76 37.83 -6.74 4.65 38.02 -6.00 5.30 37.37 -9.10 5.36 37.72 -10.27 5.46 38.35 -8.08 4.78 39.68 -8.08 5.57 3 0 8.34-999 ?-999 ?-999 ? ZN ZN C 505 mHIS^D 77 36.18 -8.65 5.74 36.15 -7.66 5.84 34.08 -9.65 4.77 32.97 -10.17 4.89 35.04 -9.56 5.98 34.30 -9.10 7.22 3 0 6.56-999 ?-999 ?-999 ? ZN ZN C 505s mGLY^D 78 34.52 -9.18 3.60 35.47 -8.87 3.62 32.40 -8.31 2.61 31.31 -8.71 2.21 33.65 -9.13 2.41-999.99-999.99-999.99 1 0 6.35-999 ?-999 ?-999 ? O ACT D 5 mGLN^D 79 32.53 -7.14 3.27 33.47 -6.94 3.57 31.72 -4.89 2.87 31.87 -3.87 3.58 31.43 -6.25 3.51 31.18 -6.10 5.01 2 0 -3.35-999 ?-999 ?-999 ? OXT ACT D 5s mPRO^D 80 31.78 -4.86 1.52 31.59 -5.70 1.03 31.10 -2.51 1.10 31.48 -1.34 1.12 32.14 -3.59 0.90 32.31 -3.95 -0.59 3 0 -4.00-999 ?-999 ?-999 ? O ACT D 5s mASP^D 81 29.82 -2.87 1.25 29.64 -3.85 1.22 28.99 -1.12 2.78 28.86 0.07 2.88 28.78 -1.83 1.45 27.34 -2.39 1.40 2 0 -3.57-999 ?-999 ?-999 ? O ACT D 5s mSER^D 82 29.31 -1.91 3.81 29.29 -2.88 3.60 30.88 -0.48 5.05 30.91 0.59 5.65 29.64 -1.38 5.11 29.93 -2.54 6.05 2 0 -4.00-999 ?-999 ?-999 ? OXT ACT D 5s mALA^D 83 31.90 -0.94 4.35 31.73 -1.86 3.98 32.85 1.23 3.51 33.41 2.24 3.90 33.15 -0.14 4.16 34.18 -0.93 3.34 2 0 6.70-999 ?-999 ?-999 ? OXT ACT D 5 mLYS^D 84 31.95 1.27 2.54 31.63 0.36 2.26 30.80 3.42 2.95 31.10 4.61 3.04 31.49 2.53 1.94 30.54 2.28 0.78 2 0 8.13-999 ?-999 ?-999 ? OXT ACT D 5 mLYS^D 85 29.88 2.86 3.72 29.73 1.89 3.55 30.16 4.27 5.74 30.01 5.43 6.12 29.17 3.66 4.72 28.09 2.82 5.40 2 0 8.60-999 ?-999 ?-999 ? OXT ACT D 5 mLEU^D 86 31.16 3.47 6.13 31.16 2.57 5.70 33.06 4.99 6.56 33.30 5.99 7.24 32.15 3.91 7.13 32.97 2.73 7.66 3 0 10.17-999 ?-999 ?-999 ? OXT ACT D 5 mTHR^D 87 33.56 4.78 5.33 33.24 3.94 4.89 33.72 7.03 4.39 34.25 8.12 4.55 34.47 5.72 4.71 35.17 5.05 3.49 2 0 12.23-999 ?-999 ?-999 ? OXT ACT D 5 mASP^D 88 32.45 6.92 3.96 32.14 5.98 3.83 31.39 8.93 5.03 31.43 10.16 5.02 31.64 8.13 3.72 30.28 7.79 3.11 2 0 13.35-999 ?-999 ?-999 ? OXT ACT D 5 mASP^D 89 31.15 8.23 6.13 31.07 7.24 5.99 32.32 9.57 7.84 32.30 10.71 8.31 31.02 8.87 7.43 30.56 7.89 8.51 2 0 11.77-999 ?-999 ?-999 ? O ACT D 2 mALA^D 90 33.46 8.92 7.63 33.34 8.00 7.26 34.92 10.85 7.11 35.33 11.89 7.63 34.77 9.55 7.94 35.94 8.60 7.69 2 0 11.36-999 ?-999 ?-999 ? C1 EDO D 9 mALA^D 91 34.53 10.78 5.84 34.17 9.88 5.58 33.77 13.08 5.47 34.19 14.24 5.57 34.62 11.94 4.91 34.12 11.54 3.52 2 0 11.62-999 ?-999 ?-999 ? C1 EDO D 9 mALA^D 92 32.56 12.72 5.85 32.37 11.75 5.72 32.15 14.36 7.68 32.05 15.58 7.86 31.61 13.71 6.41 30.26 13.01 6.68 2 0 10.06-999 ?-999 ?-999 ? C1 EDO D 9 mLEU^D 93 32.70 13.57 8.60 32.69 12.59 8.37 34.42 15.07 9.56 34.50 16.14 10.13 33.27 14.13 9.83 33.75 13.03 10.78 3 0 6.85-999 ?-999 ?-999 ? C1 EDO D 9 mLEU^D 94 35.35 14.62 8.71 35.18 13.70 8.36 36.19 16.67 7.57 36.96 17.62 7.56 36.52 15.40 8.35 37.52 14.53 7.57 3 0 6.87-999 ?-999 ?-999 ? C1 EDO D 9 mALA^D 95 35.06 16.65 6.89 34.56 15.78 6.98 34.10 18.97 6.93 33.89 20.06 6.39 34.60 17.79 6.08 33.53 17.37 5.13 2 0 8.03-999 ?-999 ?-999 ? O1 EDO D 9 mALA^D 96 33.90 18.79 8.23 33.97 17.83 8.51 34.61 21.05 8.86 35.78 20.80 8.61 33.62 19.93 9.14 33.69 19.48 10.62 2 0 -4.70-999 ?-999 ?-999 ? O1 EDO D 9s mASP^D 97 34.16 22.30 8.89 33.25 22.44 9.28 36.29 23.61 9.19 36.37 23.26 10.39 35.03 23.34 8.34 34.25 24.59 7.92 2 0 6.40-999 ?-999 ?-999 ? O1 EDO D 9 mASP^D 98 37.30 24.18 8.53 37.09 24.44 7.59 38.46 25.22 10.48 39.12 24.93 11.47 38.60 24.41 9.19 39.58 25.11 8.24 2 0 7.65-999 ?-999 ?-999 ? O1 EDO D 9 mALA^D 99 37.60 26.24 10.47 37.15 26.39 9.60 36.96 26.15 12.89 37.30 26.46 14.02 37.38 27.03 11.69 36.29 28.14 11.43 2 0 7.91-999 ?-999 ?-999 ? O1 EDO D 9 mSER^D 100 36.19 25.09 12.64 36.00 24.94 11.67 36.83 23.37 14.31 36.81 23.00 15.51 35.69 24.23 13.73 34.49 23.36 13.29 2 0 -4.41-999 ?-999 ?-999 ? O1 EDO D 9s mTRP^D 101 37.80 23.03 13.45 37.67 23.38 12.53 39.99 23.05 14.58 40.84 22.49 15.30 38.94 22.22 13.86 39.59 21.54 12.65 3 0 -4.47-999 ?-999 ?-999 ? C2 EDO D 9s mALA^D 102 39.95 24.37 14.35 39.13 24.68 13.87 41.37 25.15 16.24 42.57 25.18 16.59 41.03 25.26 14.77 40.68 26.70 14.44 2 0 7.87-999 ?-999 ?-999 ? C2 EDO D 9 mLYS^D 103 40.37 25.03 17.12 39.45 24.97 16.72 41.37 23.74 19.02 41.88 23.67 20.15 40.68 25.02 18.57 39.46 25.24 19.45 2 0 8.07-999 ?-999 ?-999 ? C2 EDO D 9 mPHE^D 104 41.39 22.74 18.15 40.90 22.94 17.30 43.40 21.29 17.73 44.05 20.29 17.92 42.05 21.47 18.42 41.13 20.32 18.03 3 0 7.18-999 ?-999 ?-999 ? C2 EDO D 9 mVAL^D 105 43.82 22.29 16.96 43.21 23.07 16.91 46.29 22.43 17.18 46.34 23.41 17.95 45.08 22.22 16.26 45.11 23.21 15.05 3 0 9.64-999 ?-999 ?-999 ? C2 EDO D 16 mLYS^D 106 47.24 21.50 17.12 47.03 20.71 16.55 49.39 22.61 17.06 50.13 22.19 16.16 48.50 21.67 17.87 49.20 20.34 18.10 2 0 8.52-999 ?-999 ?-999 ? C2 EDO D 16 mTHR^D 107 49.30 23.91 17.34 48.79 24.12 18.17 51.42 24.84 16.49 52.07 25.18 15.50 49.91 24.92 16.47 49.41 26.35 16.80 2 0 11.48-999 ?-999 ?-999 ? O1 EDO D 28 mASP^D 108 51.98 24.36 17.59 51.32 24.13 18.30 53.94 22.77 17.54 55.03 22.42 18.02 53.44 24.21 17.74 53.86 24.72 19.12 2 0 9.86-999 ?-999 ?-999 ? ZN ZN A 503 mALA^D 109 53.17 21.95 16.83 52.31 22.35 16.53 54.97 20.56 15.85 55.18 21.25 14.85 53.58 20.57 16.53 52.54 19.88 15.64 2 0 7.66-999 ?-999 ?-999 ? ZN ZN A 503 mLYS^D 110 55.89 19.78 16.41 55.52 19.21 17.15 57.63 18.61 14.99 58.51 18.77 14.14 57.30 19.75 16.00 58.19 19.63 17.25 2 0 6.59-999 ?-999 ?-999 ? ZN ZN A 503 mALA^D 111 56.93 17.49 15.10 56.21 17.54 15.80 56.09 16.12 13.26 55.18 15.29 13.42 57.18 16.31 14.30 57.25 15.08 15.19 2 0 7.04-999 ?-999 ?-999 ? ZN ZN A 503 mLYS^D 112 56.21 16.83 12.15 57.01 17.43 12.11 55.78 15.84 9.99 56.92 16.01 9.63 55.22 16.70 11.11 54.86 18.09 10.59 2 0 5.04-999 ?-999 ?-999 ? C1 EDO D 28 mMETD 113 54.99 14.88 9.49 54.13 14.75 9.97 55.21 14.89 7.01 55.93 14.70 6.05 55.40 14.10 8.31 54.59 12.82 8.23 2 0 5.82-999 ?-999 ?-999 ? C1 EDO D 28 mILE^D 114 54.17 15.72 7.02 53.67 15.70 7.88 53.47 17.99 6.44 53.01 18.13 7.57 53.79 16.58 5.90 52.49 16.05 5.21 3 0 4.70-999 ?-999 ?-999 ? C1 EDO D 28 mALA^D 115 53.61 19.01 5.59 54.03 18.78 4.71 51.64 20.37 5.98 50.97 20.27 4.95 53.18 20.35 5.95 53.78 21.42 4.97 2 0 3.83-999 ?-999 ?-999 ? O1 EDO D 28 mASP^D 116 51.09 20.41 7.18 51.75 20.49 7.93 49.38 20.90 8.77 50.29 21.13 9.57 49.66 20.34 7.40 49.19 18.88 7.35 2 0 6.80-999 ?-999 ?-999 ? O1 EDO D 28 mARG^D 117 48.08 21.09 9.04 47.49 21.02 8.24 47.31 20.04 11.06 46.44 19.27 10.65 47.59 21.37 10.37 46.31 22.19 10.28 2 0 9.17-999 ?-999 ?-999 ? O1 EDO D 28 mTYR^D 118 48.04 19.80 12.13 48.72 20.50 12.33 46.93 18.86 14.13 47.15 19.74 14.99 47.86 18.62 12.95 49.19 18.08 13.44 3 0 10.15-999 ?-999 ?-999 ? O1 EDO D 28 mVAL^D 119 45.85 18.09 14.12 45.83 17.45 13.36 45.01 17.13 16.23 45.30 15.97 15.95 44.79 18.17 15.11 43.44 17.85 14.43 3 0 8.97-999 ?-999 ?-999 ? C2 EDO D 9 mILE^D 120 44.88 17.54 17.49 44.75 18.53 17.58 43.58 15.87 18.59 42.55 16.48 18.94 44.92 16.59 18.61 45.14 17.26 19.98 3 0 6.74-999 ?-999 ?-999 ? C2 EDO D 16 mILE^D 121 43.58 14.62 18.11 44.48 14.26 17.88 42.10 12.87 19.07 41.00 12.33 19.21 42.33 13.86 17.94 42.21 13.15 16.56 3 0 -5.91-999 ?-999 ?-999 ? O1 EDO D 26s mASN^D 122 43.14 12.59 19.84 44.00 13.05 19.61 44.11 11.95 21.92 45.13 12.59 21.55 42.99 11.66 20.95 43.08 10.20 20.47 2 0 -4.95-999 ?-999 ?-999 ? O1 EDO D 26s mALA^D 123 43.94 11.49 23.14 43.08 11.01 23.30 44.72 10.73 25.28 43.61 10.28 25.50 44.97 11.70 24.16 44.93 13.13 24.68 2 0 5.56-999 ?-999 ?-999 ? C1 EDO D 16 mSER^D 124 45.78 10.43 26.01 46.63 10.86 25.72 46.67 9.82 28.22 47.71 10.41 27.94 45.63 9.52 27.15 45.75 8.08 26.69 2 0 5.58-999 ?-999 ?-999 ? C2 EDO D 23 mILE^D 125 46.40 9.32 29.42 45.54 8.82 29.49 48.44 8.51 30.49 48.20 7.32 30.35 47.28 9.52 30.53 46.54 9.41 31.89 3 0 8.74-999 ?-999 ?-999 ? O2 EDO D 23 mALA^D 126 49.68 9.00 30.63 49.71 10.00 30.60 51.22 8.31 32.27 51.37 9.45 32.73 50.86 8.13 30.80 52.01 8.56 29.89 2 0 7.79-999 ?-999 ?-999 ? O1 EDO A 6 mLEU^D 127 51.33 7.22 33.02 51.21 6.36 32.53 52.65 6.32 34.91 52.66 5.16 34.50 51.59 7.31 34.44 50.28 7.07 35.18 3 0 8.87-999 ?-999 ?-999 ? O1 EDO A 6 mSER^D 128 53.53 6.79 35.79 53.41 7.76 35.98 54.69 6.23 37.88 54.88 7.38 38.29 54.56 5.93 36.40 55.92 6.13 35.69 2 0 8.52-999 ?-999 ?-999 ? C1 EDO A 18 mGLU^D 129 54.64 5.15 38.67 54.28 4.33 38.22 55.64 3.79 40.40 55.57 2.87 39.60 55.08 5.16 40.05 53.94 5.57 40.98 2 0 5.92-999 ?-999 ?-999 ? C1 EDO A 18 mASP^D 130 56.15 3.65 41.60 56.15 4.48 42.15 55.68 1.42 42.76 56.03 0.28 43.05 56.67 2.35 42.04 57.92 2.57 42.88 2 0 -4.55-999 ?-999 ?-999 ? O2 EDO A 18s mTYR^D 131 54.47 1.91 43.01 54.38 2.86 42.72 53.64 0.67 45.06 52.90 -0.18 45.58 53.37 1.16 43.65 52.92 0.01 42.74 3 0 8.26-999 ?-999 ?-999 ? O1 EDO A 18 mVAL^D 132 54.70 1.24 45.67 55.26 1.82 45.09 54.47 2.20 47.88 54.93 3.33 47.69 54.99 1.01 47.08 56.50 0.83 47.35 3 0 7.66-999 ?-999 ?-999 ? O1 EDO A 18 mALA^D 133 53.55 1.91 48.79 53.30 0.94 48.85 53.96 3.46 50.67 54.71 2.66 51.28 52.95 2.96 49.64 51.71 2.42 50.34 2 0 6.82-999 ?-999 ?-999 ? ZN ZN D 502 mTHR^D 134 54.02 4.77 50.81 53.50 5.28 50.13 53.96 6.54 52.46 53.09 7.09 51.79 54.80 5.41 51.88 56.11 6.03 51.38 2 0 5.73-999 ?-999 ?-999 ? ZN ZN D 502 mPRO^D 135 54.24 6.94 53.69 54.94 6.42 54.18 53.65 9.40 53.39 52.72 10.17 53.24 53.47 8.12 54.18 53.94 8.28 55.63 3 0 4.53-999 ?-999 ?-999 ? ZN ZN D 502 mGLU^D 136 54.83 9.64 52.85 55.55 8.98 53.09 54.10 10.73 50.75 53.45 11.73 50.38 55.01 10.80 51.99 56.45 10.91 51.57 2 0 8.19-999 ?-999 ?-999 ? ZN ZN D 502 mLYS^D 137 54.01 9.56 50.12 54.57 8.83 50.51 51.69 9.52 49.31 50.96 10.19 48.61 53.16 9.39 48.95 53.43 8.09 48.23 2 0 8.44-999 ?-999 ?-999 ? ZN ZN D 502 mGLU^D 138 51.27 8.91 50.42 51.97 8.39 50.91 49.51 10.46 51.10 48.46 10.90 50.66 49.89 9.02 50.86 49.67 8.20 52.13 2 0 -6.28-999 ?-999 ?-999 ? ZN ZN D 502s mSER^D 139 50.40 11.23 51.74 51.24 10.77 52.02 50.06 13.41 50.70 49.19 14.29 50.51 50.11 12.64 52.01 51.15 13.23 52.96 2 0 8.46-999 ?-999 ?-999 ? ZN ZN D 502 mALA^D 140 50.98 13.08 49.80 51.59 12.35 50.11 49.78 13.48 47.69 49.23 14.38 47.04 51.06 13.74 48.48 52.34 13.27 47.67 2 0 11.30-999 ?-999 ?-999 ? ZN ZN D 502 mILE^D 141 49.26 12.25 47.74 49.78 11.61 48.31 46.84 12.65 47.59 46.04 13.19 46.85 48.02 11.89 47.02 47.82 10.35 47.06 3 0 11.32-999 ?-999 ?-999 ? ZN ZN D 502 mGLN^D 142 46.75 12.70 48.91 47.45 12.18 49.39 45.71 14.92 49.17 44.67 15.52 48.80 45.68 13.46 49.58 45.84 13.31 51.08 2 0 11.47-999 ?-999 ?-999 ? ZN ZN D 502 mSER^D 143 46.90 15.49 49.17 47.66 14.90 49.45 46.69 17.11 47.32 45.92 18.04 46.99 47.06 16.87 48.78 48.48 17.32 49.07 2 0 14.13-999 ?-999 ?-999 ? ZN ZN D 502 mALA^D 144 47.19 16.26 46.44 47.79 15.56 46.84 45.39 16.16 44.74 44.86 16.88 43.88 46.88 16.33 45.04 47.72 15.31 44.25 2 0 14.69-999 ?-999 ?-999 ? O ACT C 4 mASN^D 145 44.71 15.26 45.44 45.27 14.75 46.10 42.50 16.34 45.56 41.59 16.73 44.79 43.27 15.06 45.25 42.73 13.95 46.15 2 0 12.44-999 ?-999 ?-999 ? O ACT C 4 mGLU^D 146 42.89 16.97 46.67 43.61 16.51 47.18 42.49 19.31 46.01 41.59 20.08 45.65 42.25 18.24 47.06 42.78 18.72 48.40 2 0 12.31-999 ?-999 ?-999 ? O ACT C 4 mLYS^D 147 43.73 19.38 45.55 44.36 18.71 45.93 43.35 20.20 43.22 42.90 21.17 42.64 44.09 20.39 44.56 45.58 20.39 44.34 2 0 11.80-999 ?-999 ?-999 ? O ACT C 4 mLEU^D 148 43.23 18.96 42.77 43.72 18.27 43.31 40.99 19.02 41.76 40.39 19.58 40.85 42.45 18.65 41.58 42.58 17.17 41.21 3 0 8.81-999 ?-999 ?-999 ? O ACT C 4 mALA^D 149 40.42 18.73 42.93 41.03 18.29 43.58 38.77 20.57 43.07 37.69 21.02 42.69 38.99 19.06 43.19 38.55 18.54 44.56 2 0 7.21-999 ?-999 ?-999 ? O ACT C 4 mLYS^D 150 39.81 21.34 43.40 40.65 20.83 43.58 40.33 23.51 42.24 40.43 24.74 42.22 39.72 22.80 43.48 40.35 23.27 44.76 2 0 8.50-999 ?-999 ?-999 ? O ACT C 4 mGLY^D 151 40.74 22.73 41.24 40.65 21.75 41.43 42.71 23.76 39.95 43.12 24.50 39.05 41.26 23.30 39.98-999.99-999.99-999.99 1 0 7.92-999 ?-999 ?-999 ? O ACT C 4 mASP^D 152 43.51 23.34 40.92 43.08 22.77 41.62 45.64 22.54 40.29 46.27 21.73 40.96 44.90 23.71 40.94 45.38 24.00 42.35 2 0 11.51-999 ?-999 ?-999 ? O ACT C 4 mGLN^D 153 45.49 22.45 38.98 44.95 23.19 38.57 47.58 21.36 38.40 48.14 20.32 38.70 46.09 21.38 38.22 45.77 21.48 36.74 2 0 10.54-999 ?-999 ?-999 ? ZN ZN C 501 mLYS^D 154 48.23 22.50 38.20 47.65 23.28 37.95 50.16 22.09 39.72 51.09 21.31 39.83 49.69 22.56 38.35 50.26 23.95 38.08 2 0 10.83-999 ?-999 ?-999 ? O2 EDO D 10 mGLY^D 155 49.50 22.56 40.76 48.74 23.16 40.53 49.70 20.68 42.35 50.53 20.03 42.97 49.89 22.17 42.13-999.99-999.99-999.99 1 0 11.80-999 ?-999 ?-999 ? O2 EDO D 10 mALA^D 156 48.60 20.12 41.83 47.97 20.75 41.38 49.52 17.89 41.26 50.09 16.94 41.84 48.39 18.67 41.93 47.08 18.26 41.37 2 0 12.61-999 ?-999 ?-999 ? O2 EDO D 10 mILE^D 157 49.79 18.22 40.01 49.26 18.99 39.66 52.19 17.60 39.90 52.92 16.61 40.01 50.81 17.47 39.26 50.79 17.88 37.78 3 0 9.50-999 ?-999 ?-999 ? O2 EDO D 10 mASP^D 158 52.54 18.82 40.31 51.86 19.53 40.12 53.98 18.27 42.27 55.03 17.66 42.53 53.83 19.08 40.97 53.97 20.56 41.28 2 0 7.44-999 ?-999 ?-999 ? O2 EDO D 10 mTHR^D 159 52.92 18.26 43.06 52.16 18.81 42.72 53.05 16.03 44.11 53.85 15.38 44.82 52.87 17.53 44.32 51.53 17.86 45.06 2 0 10.55-999 ?-999 ?-999 ? O2 EDO D 10 mLEU^D 160 52.36 15.48 43.12 51.72 16.10 42.66 53.96 13.82 42.29 54.62 12.89 42.73 52.53 14.08 42.78 51.52 13.65 41.72 3 0 10.79-999 ?-999 ?-999 ? O2 EDO D 10 mARG^D 161 54.43 14.66 41.37 53.78 15.37 41.09 56.88 14.47 41.88 57.73 13.61 41.85 55.80 14.52 40.82 56.11 15.64 39.86 2 0 -7.41-999 ?-999 ?-999 ? O2 EDO D 10s mLEU^D 162 56.81 15.38 42.85 56.01 15.99 42.79 57.83 14.25 44.82 58.86 13.93 45.43 57.81 15.47 43.90 57.65 16.77 44.67 3 0 8.45-999 ?-999 ?-999 ? O2 EDO D 10 mALA^D 163 56.69 13.55 44.88 55.95 13.98 44.37 56.89 11.03 44.80 56.76 9.93 45.31 56.53 12.30 45.61 55.10 12.17 46.15 2 0 8.26-999 ?-999 ?-999 ? C1 EDO A 18 mGLY^D 164 57.31 11.20 43.54 57.34 12.16 43.24 56.56 9.48 41.90 56.63 8.32 41.48 57.69 10.09 42.68-999.99-999.99-999.99 1 0 5.20-999 ?-999 ?-999 ? C1 EDO A 18 mILE^D 165 55.48 10.25 41.69 55.51 11.14 42.16 54.33 10.72 39.64 53.99 11.90 39.75 54.36 9.83 40.86 53.04 9.95 41.62 3 0 7.54-999 ?-999 ?-999 ? C1 EDO A 18 mGLY^D 166 54.71 10.15 38.50 54.94 9.18 38.58 53.54 10.68 36.41 52.99 9.57 36.30 54.78 10.88 37.25-999.99-999.99-999.99 1 0 9.02-999 ?-999 ?-999 ? C2 EDO D 10 mVAL^D 167 53.08 11.79 35.83 53.64 12.60 35.99 51.95 12.81 33.91 52.17 14.00 34.19 51.84 11.78 35.02 50.57 12.14 35.85 3 0 10.09-999 ?-999 ?-999 ? C2 EDO D 10 mILE^D 168 51.84 12.34 32.67 51.73 11.35 32.64 50.83 12.74 30.52 50.09 11.78 30.79 51.88 13.22 31.49 53.29 13.29 30.81 3 0 8.88-999 ?-999 ?-999 ? ZN ZN C 501 mGLU^D 169 50.72 13.44 29.40 51.40 14.17 29.31 50.31 12.56 27.12 51.25 13.11 26.56 49.71 13.17 28.39 49.09 14.52 28.07 2 0 6.71-999 ?-999 ?-999 ? ZN ZN C 501s mASN^D 170 49.78 11.43 26.64 49.16 10.96 27.27 49.12 11.68 24.37 47.94 11.85 24.74 50.10 10.97 25.29 49.92 9.47 25.13 2 0 7.93-999 ?-999 ?-999 ? C2 EDO D 23 mGLN^D 171 49.59 12.11 23.20 50.56 11.92 23.04 48.84 12.13 20.90 49.90 11.63 20.51 48.74 12.82 22.24 49.17 14.27 22.08 2 0 6.74-999 ?-999 ?-999 ? C1 EDO D 16 mTYR^D 172 47.73 12.11 20.17 46.96 12.57 20.63 47.23 12.60 17.90 46.18 13.20 18.06 47.63 11.50 18.86 46.56 10.37 18.89 3 0 -5.59-999 ?-999 ?-999 ? C1 EDO D 26s mLEU^D 173 48.11 12.89 16.93 48.86 12.23 16.85 47.67 13.64 14.61 48.39 12.85 14.01 47.99 14.04 16.06 49.30 14.83 16.07 3 0 7.54-999 ?-999 ?-999 ? C1 EDO D 26 mMETD 174 46.60 14.19 14.08 46.15 14.84 14.70 46.31 15.05 11.76 45.85 16.18 12.04 46.12 13.87 12.72 44.60 13.62 12.77 2 0 7.77-999 ?-999 ?-999 ? C1 EDO D 26 mPRO^D 175 46.95 14.81 10.60 47.32 13.88 10.51 45.75 16.03 8.88 45.24 15.12 8.24 47.09 15.85 9.58 48.15 15.27 8.61 3 0 10.29-999 ?-999 ?-999 ? C1 EDO D 17 mLEU^D 176 45.17 17.20 9.04 45.75 17.90 9.45 43.61 17.26 7.10 42.77 16.49 6.62 43.78 17.40 8.62 43.25 18.74 9.11 3 0 10.13-999 ?-999 ?-999 ? C1 EDO D 9 mASN^D 177 44.37 18.03 6.33 45.00 18.61 6.85 44.65 16.65 4.29 43.98 16.08 3.41 44.26 18.01 4.87 45.17 19.08 4.26 2 0 9.16-999 ?-999 ?-999 ? C1 EDO D 17 mGLN^D 178 45.78 16.12 4.76 46.25 16.67 5.45 45.26 13.67 4.56 45.06 12.78 3.72 46.22 14.81 4.26 47.62 14.47 4.76 2 0 -5.70-999 ?-999 ?-999 ? C1 EDO D 17s mTHR^D 179 44.58 13.71 5.71 44.76 14.50 6.29 42.34 12.76 5.22 41.83 11.75 4.72 43.63 12.65 6.05 43.34 12.60 7.58 2 0 6.80-999 ?-999 ?-999 ? C1 EDO D 17 mARG^D 180 41.88 14.00 5.02 42.31 14.70 5.58 41.15 13.69 2.67 40.38 12.98 2.08 40.82 14.29 4.05 40.61 15.79 3.95 2 0 8.28-999 ?-999 ?-999 ? C1 EDO D 17 mLYS^D 181 42.36 13.97 2.20 42.90 14.55 2.81 42.79 11.93 0.85 42.27 11.34 -0.10 42.84 13.45 0.91 44.29 13.91 0.64 2 0 5.49-999 ?-999 ?-999 ? C1 EDO D 17 mALA^D 182 43.36 11.29 1.87 43.76 11.89 2.57 41.99 9.22 1.92 41.75 8.24 1.20 43.39 9.84 1.96 44.14 9.40 3.19 2 0 -3.48-999 ?-999 ?-999 ? O1 EDO D 17s mVAL^D 183 41.06 9.79 2.68 41.37 10.58 3.21 39.04 9.41 1.32 38.42 8.49 0.80 39.70 9.25 2.71 38.87 9.87 3.86 3 0 7.16-999 ?-999 ?-999 ? O1 EDO D 17 mALA^D 184 39.19 10.58 0.70 39.70 11.27 1.22 39.20 9.76 -1.68 38.49 9.16 -2.48 38.64 10.78 -0.66 38.85 12.22 -1.11 2 0 8.19-999 ?-999 ?-999 ? O1 EDO D 17 mGLN^D 185 40.50 9.55 -1.64 40.99 10.10 -0.96 40.60 7.17 -2.26 40.31 6.40 -3.17 41.15 8.57 -2.52 42.63 8.64 -2.24 2 0 -6.34-999 ?-999 ?-999 ? O1 EDO D 17s mSER^D 186 40.44 6.82 -0.98 40.77 7.50 -0.33 38.41 5.40 -1.15 38.03 4.33 -1.65 39.84 5.54 -0.61 39.89 5.31 0.92 2 0 7.79-999 ?-999 ?-999 ? O1 EDO D 17 mGLN^D 187 37.59 6.46 -1.05 38.00 7.25 -0.58 36.21 6.09 -3.09 35.40 5.26 -3.57 36.21 6.45 -1.60 35.51 7.78 -1.38 2 0 10.97-999 ?-999 ?-999 ? O1 EDO D 17 mGLU^D 188 37.10 6.72 -3.84 37.67 7.37 -3.33 37.65 5.05 -5.58 37.09 4.40 -6.49 37.21 6.49 -5.27 38.16 7.50 -5.91 2 0 11.44-999 ?-999 ?-999 ? O1 EDO D 17 mLEU^D 189 38.60 4.54 -4.82 38.97 5.17 -4.13 37.91 2.18 -4.72 37.71 1.21 -5.43 39.06 3.15 -5.01 40.28 2.85 -4.15 3 0 11.23-999 ?-999 ?-999 ? O1 EDO D 17 mLEU^D 190 37.16 2.44 -3.65 37.42 3.25 -3.12 35.03 1.56 -4.44 34.52 0.52 -4.80 36.05 1.56 -3.32 35.36 1.96 -2.03 3 0 11.24-999 ?-999 ?-999 ? O ACT D 5 mLYS^D 191 34.75 2.73 -4.99 35.22 3.52 -4.59 34.27 1.95 -7.29 33.44 1.36 -7.98 33.80 2.81 -6.11 33.60 4.24 -6.58 2 0 12.30-999 ?-999 ?-999 ? O ACT D 5 mALA^D 192 35.59 1.89 -7.49 36.13 2.43 -6.84 36.34 -0.39 -8.21 36.85 -1.15 -9.00 36.21 1.10 -8.56 37.57 1.67 -8.91 2 0 14.07-999 ?-999 ?-999 ? ZN ZN C 504 mGLY^D 193 35.90 -0.79 -7.02 35.47 -0.07 -6.48 37.44 -2.56 -6.16 37.71 -3.72 -5.95 36.04 -2.16 -6.57-999.99-999.99-999.99 1 0 11.39-999 ?-999 ?-999 ? O ACT D 5 mLYS^D 194 38.32 -1.58 -6.00 37.95 -0.66 -6.16 39.82 -1.86 -4.12 40.40 -0.98 -3.49 39.70 -1.81 -5.64 40.57 -0.73 -6.25 2 0 12.37-999 ?-999 ?-999 ? ZN ZN C 504 mTYR^D 195 39.28 -2.90 -3.53 38.93 -3.59 -4.16 40.55 -3.10 -1.37 40.77 -2.37 -0.39 39.21 -3.00 -2.09 38.33 -4.16 -1.69 3 0 11.43-999 ?-999 ?-999 ? O ACT D 5 mTYR^D 196 41.43 -3.98 -1.85 41.14 -4.50 -2.65 43.48 -2.79 -1.23 44.08 -2.35 -0.23 42.73 -4.14 -1.22 43.56 -5.23 -1.91 3 0 14.05-999 ?-999 ?-999 ? O1 EDO D 17 mGLU^D 197 43.48 -2.15 -2.39 42.98 -2.62 -3.12 43.55 0.21 -1.64 44.31 0.94 -0.98 44.15 -0.87 -2.56 44.07 -0.44 -4.03 2 0 10.89-999 ?-999 ?-999 ? O1 EDO D 17 mALA^D 198 42.22 0.30 -1.58 41.75 -0.30 -2.23 42.02 0.91 0.80 42.42 1.83 1.53 41.54 1.20 -0.63 40.02 1.05 -0.75 2 0 9.57-999 ?-999 ?-999 ? O1 EDO D 17 mASN^D 199 42.05 -0.37 1.18 41.68 -1.00 0.50 43.96 -0.20 2.78 44.19 0.36 3.87 42.57 -0.77 2.50 42.57 -2.30 2.65 2 0 10.92-999 ?-999 ?-999 ? O1 EDO D 17 mLEU^D 200 44.88 -0.25 1.81 44.58 -0.68 0.96 46.29 1.85 2.12 47.12 2.40 2.86 46.23 0.31 2.03 47.23 -0.22 1.03 3 0 9.03-999 ?-999 ?-999 ? O1 EDO D 17 mVAL^D 201 45.45 2.55 1.34 44.90 2.00 0.71 44.92 4.35 2.85 45.44 5.26 3.50 45.38 4.01 1.44 44.45 4.62 0.40 3 0 5.41-999 ?-999 ?-999 ? O1 EDO D 17 mLEU^D 202 43.93 3.61 3.33 43.58 2.93 2.68 44.49 3.45 5.76 44.66 4.18 6.77 43.42 3.78 4.69 42.12 3.00 4.88 3 0 7.46-999 ?-999 ?-999 ? O1 EDO D 17 mLYS^D 203 45.21 2.37 5.56 44.90 1.80 4.80 47.33 3.22 6.47 47.81 3.62 7.54 46.36 2.07 6.42 47.06 0.79 5.94 2 0 7.25-999 ?-999 ?-999 ? O1 EDO D 8 mGLY^D 204 47.63 3.77 5.31 47.21 3.31 4.53 47.97 6.09 6.06 48.73 6.76 6.78 48.49 4.95 5.20-999.99-999.99-999.99 1 0 6.50-999 ?-999 ?-999 ? O1 EDO D 17 mALA^D 205 46.67 6.32 5.99 46.19 5.70 5.38 46.22 7.15 8.27 46.53 8.06 9.03 46.04 7.41 6.77 44.58 7.52 6.41 2 0 6.36-999 ?-999 ?-999 ? O1 EDO D 17 mGLU^D 206 46.07 5.90 8.68 45.78 5.28 7.95 47.81 5.71 10.49 48.11 6.14 11.61 46.33 5.50 10.08 45.92 4.06 10.31 2 0 4.80-999 ?-999 ?-999 ? O1 EDO D 8 mGLU^D 207 48.73 5.39 9.57 48.34 5.03 8.73 50.59 7.01 9.84 51.68 7.32 10.29 50.17 5.55 9.79 50.95 4.83 8.71 2 0 5.55-999 ?-999 ?-999 ? O1 EDO D 8 mGLY^D 208 49.71 7.91 9.38 48.87 7.50 9.02 49.66 9.99 10.74 49.94 11.17 10.95 49.99 9.35 9.40-999.99-999.99-999.99 1 0 8.44-999 ?-999 ?-999 ? O1 EDO D 8 mILE^D 209 49.04 9.24 11.65 48.80 8.32 11.34 50.06 9.77 13.75 50.73 8.73 13.89 48.74 9.77 12.97 47.69 8.93 13.74 3 0 6.77-999 ?-999 ?-999 ? C2 EDO D 26 mVAL^D 210 50.46 10.93 14.22 49.81 11.68 14.04 51.51 11.06 16.41 50.58 11.66 16.94 51.72 11.11 14.91 52.38 12.44 14.50 3 0 8.88-999 ?-999 ?-999 ? C2 EDO D 26 mVAL^D 211 52.39 10.31 17.09 53.08 9.87 16.52 53.24 11.17 19.19 54.40 11.30 18.79 52.31 10.17 18.54 52.65 8.74 19.00 3 0 8.04-999 ?-999 ?-999 ? ZN ZN A 503 mASP^D 212 52.74 11.87 20.19 51.79 11.66 20.40 53.23 12.74 22.39 52.34 11.99 22.81 53.55 12.84 20.91 53.26 14.24 20.37 2 0 -4.80-999 ?-999 ?-999 ? ZN ZN A 503s mSER^D 213 54.04 13.40 23.19 54.82 13.82 22.73 53.89 14.94 25.04 54.65 15.72 24.49 53.78 13.50 24.60 54.74 12.60 25.39 2 0 5.33-999 ?-999 ?-999 ? ZN ZN A 503 mGLU^D 214 53.12 15.30 26.04 52.51 14.59 26.38 52.90 16.66 28.06 52.20 15.79 28.56 53.18 16.66 26.56 52.19 17.57 25.82 2 0 6.68-999 ?-999 ?-999 ? ZN ZN A 503 mMETD 215 53.46 17.64 28.75 54.07 18.23 28.22 51.69 18.26 30.31 51.10 18.91 29.42 53.17 17.79 30.18 54.25 18.68 30.89 2 0 8.00-999 ?-999 ?-999 ? ZN ZN C 501 mLEU^D 216 51.06 17.88 31.41 51.65 17.43 32.08 49.21 19.53 31.67 48.09 19.91 31.23 49.63 18.08 31.59 49.15 17.35 32.85 3 0 5.42-999 ?-999 ?-999 ? ZN ZN C 501 mVAL^D 217 50.09 20.34 32.23 50.95 19.90 32.49 49.98 22.56 31.13 49.10 23.38 30.79 49.81 21.75 32.42 50.72 22.30 33.52 3 0 6.99-999 ?-999 ?-999 ? ZN ZN C 501