HEADER UNKNOWN FUNCTION 30-MAY-07 2Q3L COMPND UNCHARACTERIZED PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: SHEWANELLA LOIHICA PV-4; SOURCE 3 ORGANISM_TAXID: 323850; SOURCE 4 STRAIN: BAA-1088, PV-4; SOURCE 5 GENE: YP_001095227.1, SHEW_3102; 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 1 16 HET MSE A 37 8 HET MSE B 1 8 HET MSE B 37 8 HET NA A 126 1 HET NA B 126 1 HET CL B 127 1 HET CL A 127 1 HET MPD B 128 8 HET MPD B 129 8 HET MPD A 128 8 HET MPD A 129 8 HET MPD B 130 8 HET MPD B 131 8 HET MPD B 132 8 HET MPD A 130 8 HET MPD A 131 8 SITE 1 AC1 4 ASN A 104 THR A 107 GLY A 109 HOH A 147 SITE 1 AC2 4 ASN B 104 THR B 107 GLY B 109 HOH B 154 SITE 1 AC3 2 HIS B 31 SER B 66 SITE 1 AC4 2 HIS A 31 SER A 66 SITE 1 AC5 2 TRP A 71 HOH A 170 SITE 1 AC6 7 LEU B 41 LEU B 76 GLY B 77 GLY B 81 SITE 1 AC7 4 ASP A 73 THR A 107 MPD A 129 MPD A 130 SITE 1 AC8 4 TYR A 34 LEU A 62 ASP A 73 MPD A 128 SITE 1 AC9 3 TYR B 34 ASP B 73 MPD B 132 SITE 1 BC1 1 MPD B 132 SITE 1 BC2 6 GLY B 77 PHE B 111 MPD B 130 MPD B 131 SITE 1 BC3 5 LEU A 41 GLY A 77 PHE A 111 MPD A 128 SITE 1 BC4 3 TRP A 105 HOH A 185 TRP B 71 mGLY.A 0 30.32 55.40 -4.88 30.85 56.19 -5.19 29.78 53.73 -2.99 30.00 52.51 -2.78 29.52 54.20 -4.41-999.99-999.99-999.99 1 0 10.80-999 ?-999 ?-999 ? CM MPD B 130 mMETA 1 29.71 54.65 -2.03 29.47 55.56 -2.37 28.65 54.28 0.19 27.58 54.69 -0.28 29.95 54.35 -0.62 30.85 55.41 -0.01 2 0 12.02-999 ?-999 ?-999 ? CM MPD B 130 mSER.A 2 28.77 53.77 1.42 29.71 53.58 1.69 28.10 53.36 3.70 29.14 52.79 3.91 27.61 53.52 2.27 26.95 52.23 1.76 2 0 13.10-999 ?-999 ?-999 ? CL CL B 127 mSER.A 3 27.41 53.93 4.68 26.63 54.46 4.34 26.51 53.49 6.96 26.29 54.08 8.00 27.76 53.78 6.11 28.55 54.99 6.61 2 0 14.05-999 ?-999 ?-999 ? CL CL B 127 mASN.A 4 25.71 52.55 6.48 26.06 52.15 5.62 24.63 51.54 8.53 25.56 50.79 8.81 24.47 52.11 7.11 23.75 51.08 6.20 2 0 13.04-999 ?-999 ?-999 ? CL CL B 127 mLEU.A 5 23.72 51.92 9.42 23.04 52.55 9.06 23.16 50.04 10.89 22.04 49.80 10.40 23.75 51.44 10.81 22.89 52.32 11.72 3 0 14.20-999 ?-999 ?-999 ? CL CL A 127 mHIS^A 6 23.85 49.15 11.58 24.72 49.48 11.95 23.90 47.15 12.99 24.88 47.62 13.54 23.33 47.78 11.76 23.65 46.93 10.53 3 0 11.13-999 ?-999 ?-999 ? C1 MPD A 129 mGLY^A 7 23.25 46.09 13.45 22.40 45.89 12.95 22.67 44.54 15.30 21.48 44.67 15.03 23.73 45.31 14.56-999.99-999.99-999.99 1 0 8.54-999 ?-999 ?-999 ? C1 MPD A 129 mILE^A 8 23.12 43.74 16.25 24.12 43.68 16.29 22.62 43.43 18.55 23.79 43.35 18.90 22.22 43.03 17.16 22.33 41.51 17.04 3 0 5.87-999 ?-999 ?-999 ? C1 MPD A 129 mALA^A 9 21.65 43.94 19.32 20.79 44.11 18.83 21.23 42.99 21.42 20.15 42.56 21.05 21.82 44.22 20.73 21.02 45.47 21.16 2 0 8.13-999 ?-999 ?-999 ? C1 MPD A 129 mILE^A 10 21.94 42.44 22.40 22.84 42.87 22.52 21.60 41.69 24.69 22.60 42.26 25.12 21.47 41.33 23.21 22.19 39.99 22.90 3 0 8.36-999 ?-999 ?-999 ? C1 MPD A 129 mGLY^A 11 20.57 41.40 25.48 19.76 41.03 25.01 19.65 40.78 27.64 18.83 40.13 27.02 20.64 41.65 26.89-999.99-999.99-999.99 1 0 11.43-999 ?-999 ?-999 ? CM MPD A 129 mILE^A 12 19.73 40.77 28.96 20.49 41.30 29.34 18.00 41.12 30.49 18.59 41.99 31.12 18.80 40.05 29.78 19.48 39.02 30.67 3 0 13.12-999 ?-999 ?-999 ? C1 MPD A 130 mGLU^A 13 16.68 41.06 30.35 16.35 40.26 29.85 14.81 41.45 31.86 14.70 40.23 32.00 15.80 42.06 30.88 15.08 42.78 29.72 2 0 15.03-999 ?-999 ?-999 ? CM MPD A 129 mARG^A 14 14.09 42.31 32.55 14.27 43.27 32.31 11.75 42.46 33.27 11.65 43.58 32.82 13.13 41.90 33.56 13.61 42.45 34.87 2 0 17.77-999 ?-999 ?-999 ? C1 MPD A 130 mSER^A 15 10.72 41.65 33.53 11.00 40.71 33.73 8.69 41.51 34.80 8.33 40.33 34.88 9.32 42.07 33.52 8.56 41.56 32.30 2 0 18.90-999 ?-999 ?-999 ? C5 MPD A 130 mGLN.A 16 8.55 42.36 35.81 8.87 43.29 35.61 8.92 40.94 37.75 10.06 41.31 37.98 7.97 41.93 37.09 6.54 41.40 36.90 2 0 22.02-999 ?-999 ?-999 ? C5 MPD A 130 mASP.A 17 8.50 39.71 38.01 7.55 39.54 37.74 10.02 37.70 37.64 10.51 36.65 38.05 9.38 38.69 38.63 8.59 37.90 39.68 2 0 21.55-999 ?-999 ?-999 ? C5 MPD A 130 mASP^A 18 10.03 38.04 36.35 9.64 38.94 36.15 11.70 37.85 34.56 11.65 39.04 34.26 10.58 37.17 35.33 9.48 36.77 34.36 2 0 17.74-999 ?-999 ?-999 ? C5 MPD A 130 mPHE^A 19 12.74 37.09 34.27 12.70 36.18 34.68 13.55 37.00 32.01 12.91 35.97 31.85 13.81 37.55 33.42 15.18 37.10 33.92 3 0 15.67-999 ?-999 ?-999 ? C5 MPD A 130 mTYR^A 20 13.98 37.71 30.98 14.40 38.59 31.21 15.03 37.71 28.83 15.68 38.69 29.20 13.83 37.23 29.62 12.50 37.68 28.96 3 0 12.18-999 ?-999 ?-999 ? C5 MPD A 130 mLEU^A 21 15.32 36.99 27.76 14.71 36.21 27.61 15.89 38.23 25.83 14.84 37.98 25.25 16.43 37.29 26.89 16.99 35.98 26.33 3 0 9.23-999 ?-999 ?-999 ? C1 MPD A 130 mALA^A 22 16.58 39.36 25.63 17.42 39.44 26.17 17.11 40.60 23.60 18.32 40.68 23.85 16.11 40.38 24.70 15.86 41.72 25.42 2 0 8.74-999 ?-999 ?-999 ? CM MPD A 129 mPHE^A 23 16.58 40.70 22.39 15.59 40.55 22.37 16.71 42.15 20.50 15.48 42.32 20.52 17.36 41.00 21.21 17.34 39.85 20.21 3 0 6.07-999 ?-999 ?-999 ? C1 MPD A 129 mLYS^A 24 17.54 42.94 19.83 18.50 42.72 19.96 17.97 43.99 17.79 19.17 44.29 17.90 17.06 44.00 18.99 17.04 45.38 19.66 2 0 6.54-999 ?-999 ?-999 ? C1 MPD A 129 mALA^A 25 17.39 43.65 16.64 16.41 43.49 16.73 17.83 44.77 14.53 16.68 45.13 14.26 18.09 43.52 15.39 17.60 42.30 14.69 2 0 5.06-999 ?-999 ?-999 ? C1 MPD A 129 mVAL^A 26 18.92 45.42 14.12 19.78 44.97 14.35 19.60 46.70 12.08 20.74 46.28 12.01 18.84 46.69 13.40 19.42 47.81 14.27 3 0 8.37-999 ?-999 ?-999 ? C5 MPD A 129 mGLY^A 27 18.97 47.21 11.05 18.02 47.47 11.24 19.80 46.07 9.02 18.98 45.18 9.13 19.61 47.37 9.74-999.99-999.99-999.99 1 0 9.88-999 ?-999 ?-999 ? C5 MPD A 129 mLYS^A 28 20.91 45.97 8.27 21.48 46.79 8.31 22.34 44.04 8.22 23.47 44.48 8.29 21.24 44.80 7.47 21.70 45.27 6.08 2 0 9.10-999 ?-999 ?-999 ? CL CL B 127 mLEU^A 29 21.97 42.90 8.78 21.03 42.62 8.56 23.91 41.40 8.83 23.63 40.92 7.72 22.84 42.11 9.65 22.03 41.08 10.45 3 0 7.29-999 ?-999 ?-999 ? CL CL A 127 mTHR~A 30 25.12 41.37 9.40 25.17 41.82 10.29 26.71 39.59 9.68 26.25 39.43 10.81 26.26 40.74 8.79 27.44 41.70 8.69 2 0 3.99-999 ?-999 ?-999 ? CL CL A 127 mHIS~A 31 27.57 38.76 9.11 27.76 38.95 8.15 28.98 38.15 11.06 28.99 37.51 12.13 28.17 37.67 9.83 29.06 36.93 8.84 3 0 -4.22-999 ?-999 ?-999 ? CL CL A 127s mGLU~A 32 29.63 39.30 10.92 29.56 39.70 10.00 29.44 40.27 13.14 29.82 40.14 14.27 30.39 39.92 11.99 31.14 41.15 11.51 2 0 6.67-999 ?-999 ?-999 ? CL CL A 127 mASP~A 33 28.19 40.65 12.84 28.02 40.71 11.86 26.85 39.67 14.66 26.73 39.74 15.88 27.20 40.93 13.89 25.92 41.60 13.32 2 0 8.40-999 ?-999 ?-999 ? CL CL A 127 mTYR~A 34 26.64 38.54 13.95 26.69 38.65 12.96 27.57 36.79 15.41 27.41 36.21 16.47 26.37 37.25 14.60 25.88 36.18 13.60 3 0 -7.32-999 ?-999 ?-999 ? O2 MPD A 129s mGLU~A 35 28.76 37.01 14.89 28.76 37.38 13.96 30.08 37.51 16.93 30.50 36.95 17.90 29.95 36.72 15.64 31.21 37.00 14.79 2 0 10.24-999 ?-999 ?-999 ? CL CL A 127 mGLN~A 36 29.78 38.81 16.92 29.53 39.17 16.02 28.83 39.19 19.19 29.08 39.26 20.39 29.84 39.63 18.13 29.51 41.09 17.84 2 0 11.41-999 ?-999 ?-999 ? C1 MPD A 129 mMETA 37 27.69 38.73 18.74 27.67 38.66 17.75 26.65 36.94 20.20 26.00 36.62 21.22 26.59 38.37 19.64 25.28 38.61 18.84 2 0 8.74-999 ?-999 ?-999 ? C1 MPD A 129 mTHR~A 38 27.36 36.06 19.50 27.91 36.45 18.76 27.85 34.24 21.19 27.21 33.44 21.86 27.31 34.63 19.80 27.90 33.79 18.66 2 0 8.53-999 ?-999 ?-999 ? CM MPD A 130 mPRO~A 39 29.02 34.79 21.61 29.49 35.38 20.95 28.58 34.92 24.08 28.46 34.19 25.05 29.53 34.51 22.95 30.82 35.31 23.01 3 0 11.23-999 ?-999 ?-999 ? CM MPD A 130 mLEU~A 40 27.89 36.05 23.93 28.11 36.57 23.11 25.71 35.50 24.96 25.19 35.16 26.02 26.88 36.46 24.93 26.39 37.87 24.64 3 0 10.68-999 ?-999 ?-999 ? CM MPD A 130 mLEU~A 41 25.29 35.07 23.78 25.75 35.47 22.99 24.67 32.82 24.39 23.94 32.27 25.21 24.22 34.10 23.72 23.81 33.82 22.30 3 0 -7.13-999 ?-999 ?-999 ? CM MPD A 130s mGLU~A 42 25.85 32.31 24.04 26.34 32.81 23.33 26.47 31.24 26.25 26.19 30.30 26.99 26.35 31.09 24.68 27.67 30.72 24.06 2 0 8.90-999 ?-999 ?-999 ? CM MPD A 130 mSER~A 43 26.84 32.44 26.71 27.08 33.10 26.00 25.48 32.67 28.76 25.26 31.94 29.72 26.91 32.74 28.13 27.57 34.12 28.32 2 0 11.77-999 ?-999 ?-999 ? CM MPD A 130 mALA~A 44 24.51 33.35 28.16 24.84 33.88 27.38 22.51 31.94 28.72 21.75 31.71 29.62 23.11 33.32 28.58 22.24 34.15 27.61 2 0 10.31-999 ?-999 ?-999 ? CM MPD A 130 mLEU~A 45 22.86 31.02 27.83 23.57 31.33 27.19 23.10 28.61 28.44 22.74 27.45 28.27 22.27 29.70 27.82 22.03 29.24 26.34 3 0 9.32-999 ?-999 ?-999 ? CM MPD A 130 mALA.A 46 24.22 28.95 29.07 24.41 29.94 29.09 24.30 27.14 30.72 23.63 27.71 31.58 25.08 27.95 29.68 26.29 28.62 30.35 2 0 12.49-999 ?-999 ?-999 ? CM MPD A 130 mGLY.A 47 24.41 25.82 30.60 24.99 25.53 29.84 22.29 24.51 31.15 21.74 23.63 31.80 23.73 24.88 31.48-999.99-999.99-999.99 1 0 14.66-999 ?-999 ?-999 ? CM MPD A 130 mILE.A 48 21.67 25.18 30.17 22.26 25.83 29.69 20.12 23.86 28.76 20.62 23.97 27.67 20.27 24.96 29.83 19.59 26.28 29.44 3 0 12.57-999 ?-999 ?-999 ? CM MPD A 130 mLYS.A 49 19.44 22.78 29.10 19.07 22.81 30.03 17.77 21.29 28.08 17.42 20.22 27.59 19.26 21.65 28.18 20.06 20.43 28.69 2 0 13.12-999 ?-999 ?-999 ? C3 MPD A 130 mTHR.A 50 16.91 22.17 28.58 17.33 22.99 28.98 14.80 23.21 28.07 15.43 24.27 28.07 15.47 21.93 28.55 14.92 21.53 29.92 2 0 12.94-999 ?-999 ?-999 ? C5 MPD A 130 mPRO.A 51 13.55 23.09 27.59 13.16 22.18 27.63 12.44 25.27 28.14 11.31 25.25 28.58 12.87 24.30 27.04 11.70 23.75 26.22 3 0 10.37-999 ?-999 ?-999 ? C5 MPD A 130 mGLU.A 52 13.36 26.13 28.54 14.19 26.10 27.99 13.22 28.50 29.38 12.77 29.31 30.16 13.15 27.04 29.68 14.30 26.85 30.67 2 0 11.22-999 ?-999 ?-999 ? C5 MPD A 130 mILE^A 53 13.81 28.82 28.26 14.04 28.05 27.66 12.93 30.86 27.23 12.28 30.29 26.36 14.07 30.18 27.95 15.36 30.26 27.12 3 0 8.75-999 ?-999 ?-999 ? C5 MPD A 130 mVAL^A 54 12.70 32.11 27.60 13.23 32.44 28.38 12.49 34.10 26.37 13.26 34.71 27.08 11.73 32.90 26.91 10.50 33.28 27.79 3 0 8.45-999 ?-999 ?-999 ? C5 MPD A 130 mALA^A 55 12.28 34.44 25.10 11.64 33.83 24.63 12.02 36.58 23.76 10.90 36.22 23.34 12.94 35.61 24.49 14.01 35.12 23.49 2 0 7.26-999 ?-999 ?-999 ? C5 MPD A 130 mLEU^A 56 12.48 37.82 23.66 13.33 37.95 24.18 12.85 39.29 21.80 14.02 39.52 22.10 11.86 38.87 22.88 11.51 40.08 23.76 3 0 8.68-999 ?-999 ?-999 ? CM MPD A 129 mILE^A 57 12.38 39.42 20.56 11.41 39.19 20.47 12.51 41.00 18.77 11.41 40.80 18.23 13.24 39.85 19.44 13.51 38.73 18.40 3 0 6.18-999 ?-999 ?-999 ? CM MPD A 129 mASP^A 58 13.08 42.20 18.89 13.92 42.18 19.43 13.19 43.53 16.90 14.42 43.66 16.76 12.54 43.42 18.30 12.82 44.62 19.22 2 0 7.80-999 ?-999 ?-999 ? C5 MPD A 129 mILE^A 59 12.35 43.36 15.89 11.42 43.14 16.17 12.14 44.75 13.87 12.12 44.85 12.64 12.75 43.50 14.51 12.40 42.23 13.67 3 0 5.95-999 ?-999 ?-999 ? C5 MPD A 129 mTHR^A 60 11.69 45.71 14.69 11.81 45.52 15.66 12.01 47.76 13.25 11.53 48.47 12.35 11.07 46.93 14.16 10.55 47.88 15.29 2 0 9.63-999 ?-999 ?-999 ? C5 MPD A 129 mGLU^A 61 13.31 47.69 13.49 13.56 47.07 14.23 15.21 47.55 11.89 16.28 47.97 11.45 14.28 48.47 12.70 15.08 49.37 13.65 2 0 9.86-999 ?-999 ?-999 ? C5 MPD A 129 mLEU^A 62 14.78 46.30 11.69 13.91 46.10 12.14 15.22 45.48 9.43 14.07 45.44 9.03 15.50 45.33 10.90 15.08 43.92 11.31 3 0 -6.95-999 ?-999 ?-999 ? C5 MPD A 129s mASP^A 63 16.26 45.62 8.61 17.14 45.69 9.08 16.26 44.24 6.61 15.46 43.82 5.82 16.12 45.67 7.16 17.16 46.62 6.54 2 0 9.13-999 ?-999 ?-999 ? C5 MPD A 129 mGLY^A 64 17.24 43.48 7.06 17.82 43.92 7.75 18.70 41.47 7.02 19.40 41.99 7.88 17.41 42.11 6.56-999.99-999.99-999.99 1 0 7.49-999 ?-999 ?-999 ? C5 MPD A 129 mLEU^A 65 19.00 40.30 6.47 18.32 39.98 5.81 21.07 39.34 5.55 20.53 39.01 4.52 20.22 39.56 6.79 19.88 38.20 7.39 3 0 7.61-999 ?-999 ?-999 ? C5 MPD A 129 mSER~A 66 22.38 39.45 5.66 22.70 39.82 6.53 23.07 37.55 4.40 22.49 36.88 5.27 23.24 39.05 4.55 24.72 39.34 4.81 2 0 -4.76-999 ?-999 ?-999 ? CL CL B 127s mLEU~A 67 23.61 37.02 3.31 24.08 37.67 2.72 24.21 34.81 4.12 23.64 33.85 4.69 23.50 35.60 3.03 24.10 35.31 1.64 3 0 6.02-999 ?-999 ?-999 ? CL CL B 127 mHIS~A 68 25.44 35.21 4.43 25.77 35.99 3.90 25.48 34.65 6.82 25.41 33.68 7.55 26.21 34.54 5.47 27.61 35.15 5.56 3 0 4.77-999 ?-999 ?-999 ? CL CL A 127 mALA~A 69 24.93 35.84 7.15 25.08 36.56 6.48 22.97 35.12 8.48 22.71 34.58 9.56 24.19 36.05 8.38 23.76 37.46 8.52 2 0 5.52-999 ?-999 ?-999 ? CL CL A 127 mALA~A 70 22.24 34.92 7.38 22.53 35.44 6.58 21.56 32.58 7.76 20.84 31.85 8.43 21.11 34.00 7.39 20.43 34.00 6.04 2 0 7.73-999 ?-999 ?-999 ? O4 MPD A 129 mTRP~A 71 22.72 32.17 7.30 23.18 32.80 6.68 23.65 30.81 9.15 23.42 29.78 9.76 23.26 30.88 7.68 24.42 30.49 6.78 3 0 -8.52-999 ?-999 ?-999 ? O2 MPD A 128s mASP~A 72 24.27 31.88 9.68 24.47 32.60 9.01 23.36 31.86 11.94 23.35 31.20 12.98 24.63 31.99 11.10 25.26 33.38 11.45 2 0 8.06-999 ?-999 ?-999 ? O2 MPD A 129 mASP~A 73 22.32 32.58 11.53 22.50 33.15 10.73 20.47 31.11 12.28 20.02 30.66 13.32 21.05 32.53 12.22 20.08 33.43 11.51 2 0 5.14-999 ?-999 ?-999 ? O2 MPD A 129s mLEU~A 74 20.46 30.41 11.17 20.83 30.89 10.37 20.78 28.12 12.02 20.24 27.24 12.70 19.94 29.04 11.15 19.85 28.52 9.72 3 0 3.95-999 ?-999 ?-999 ? O2 MPD A 128 mLYS~A 75 22.09 28.31 11.98 22.36 29.02 11.33 22.76 27.75 14.30 22.76 26.80 15.08 23.04 27.54 12.82 24.45 27.95 12.48 2 0 7.08-999 ?-999 ?-999 ? O2 MPD A 128 mLEU~A 76 22.51 29.00 14.70 22.59 29.70 14.00 20.79 28.63 16.40 20.65 28.06 17.46 22.14 29.28 16.07 22.14 30.79 16.39 3 0 4.59-999 ?-999 ?-999 ? O2 MPD A 130 mGLY~A 77 19.82 28.65 15.49 20.04 29.14 14.65 18.64 26.46 15.95 18.01 25.86 16.86 18.53 27.97 15.77-999.99-999.99-999.99 1 0 -3.84-999 ?-999 ?-999 ? O2 MPD A 130s mLEU~A 78 19.45 25.82 15.12 19.89 26.41 14.44 20.38 24.03 16.47 20.11 22.96 17.07 19.67 24.39 15.19 20.47 23.93 13.98 3 0 6.88-999 ?-999 ?-999 ? C1 MPD A 128 mLYS~A 79 21.25 24.93 16.91 21.29 25.76 16.35 21.40 25.01 19.43 21.59 24.28 20.39 22.07 24.69 18.13 23.35 25.46 18.07 2 0 7.39-999 ?-999 ?-999 ? CM MPD A 130 mHIS~A 80 20.57 26.06 19.46 20.41 26.49 18.56 18.49 26.61 20.80 17.95 26.79 21.90 19.96 26.52 20.74 20.53 27.92 21.10 3 0 5.27-999 ?-999 ?-999 ? CM MPD A 130 mGLY~A 81 17.81 26.46 19.66 18.35 26.14 18.88 15.52 25.90 20.47 14.49 26.37 20.96 16.40 26.73 19.59-999.99-999.99-999.99 1 0 3.92-999 ?-999 ?-999 ? O4 MPD A 130 mLYS.A 82 15.91 24.64 20.66 16.78 24.40 20.23 15.01 24.17 22.93 14.10 23.79 23.65 15.09 23.70 21.45 15.69 22.26 21.31 2 0 7.33-999 ?-999 ?-999 ? O4 MPD A 130 mGLU.A 83 15.97 25.01 23.35 16.65 25.24 22.66 15.07 26.67 24.96 14.89 27.07 26.10 16.02 25.53 24.71 17.46 25.89 25.13 2 0 7.77-999 ?-999 ?-999 ? C5 MPD A 130 mPHE^A 84 14.47 27.21 23.90 14.78 26.80 23.03 12.06 27.73 23.93 11.72 27.04 22.94 13.47 28.29 23.99 13.63 29.25 22.81 3 0 5.54-999 ?-999 ?-999 ? C5 MPD A 130 mLYS^A 85 11.24 28.01 24.96 11.67 28.51 25.72 8.94 28.61 24.30 7.95 28.24 23.68 9.83 27.59 24.96 9.27 27.29 26.35 2 0 8.20-999 ?-999 ?-999 ? C5 MPD A 130 mARG^A 86 9.24 29.91 24.48 10.02 30.08 25.08 9.35 32.05 23.33 10.29 32.44 23.99 8.46 30.97 23.83 7.41 31.61 24.76 2 0 7.74-999 ?-999 ?-999 ? C5 MPD A 130 mVAL^A 87 9.00 32.55 22.15 8.24 32.07 21.72 8.62 34.70 21.01 7.78 34.41 20.15 9.66 33.69 21.54 10.62 33.25 20.41 3 0 6.19-999 ?-999 ?-999 ? C5 MPD A 130 mALA^A 88 8.70 35.91 21.55 9.40 35.98 22.26 8.57 37.84 20.08 9.65 38.29 20.33 7.84 37.02 21.13 7.55 37.92 22.31 2 0 9.38-999 ?-999 ?-999 ? C5 MPD A 130 mILE^A 89 7.95 38.04 18.91 7.08 37.56 18.81 7.79 40.23 17.89 6.60 40.27 17.78 8.51 38.89 17.90 8.36 38.27 16.51 3 0 8.96-999 ?-999 ?-999 ? C5 MPD A 129 mILE^A 90 8.54 41.31 17.97 9.51 41.12 18.05 8.34 43.31 16.64 9.51 43.50 16.34 7.98 42.65 17.96 8.51 43.48 19.13 3 0 10.20-999 ?-999 ?-999 ? C5 MPD A 129 mGLY.A 91 7.33 43.62 15.84 6.43 43.36 16.19 6.34 45.04 14.12 5.53 45.45 14.94 7.57 44.27 14.57-999.99-999.99-999.99 1 0 10.25-999 ?-999 ?-999 ? C5 MPD A 129 mGLN.A 92 6.22 45.26 12.83 6.95 44.89 12.26 4.63 45.33 11.05 5.45 44.93 10.22 5.09 45.98 12.31 5.51 47.43 11.98 2 0 13.18-999 ?-999 ?-999 ? C5 MPD A 129 mGLY~A 93 3.32 45.22 10.89 2.79 45.49 11.69 2.46 43.25 9.53 3.06 42.44 10.24 2.74 44.74 9.63-999.99-999.99-999.99 1 0 15.04-999 ?-999 ?-999 ? C5 MPD A 129 mGLU~A 94 1.58 42.92 8.60 1.25 43.70 8.07 2.12 40.65 7.66 2.09 39.43 7.82 1.13 41.56 8.37 -0.22 41.59 7.65 2 0 14.37-999 ?-999 ?-999 ? C5 MPD A 131 mLEU~A 95 3.02 41.24 6.89 2.94 42.23 6.83 5.03 39.91 7.24 5.47 38.75 7.16 4.04 40.44 6.21 4.67 41.30 5.14 3 0 12.97-999 ?-999 ?-999 ? C5 MPD A 131 mGLN~A 96 5.39 40.72 8.23 5.02 41.64 8.18 5.51 39.25 10.22 6.15 38.37 10.84 6.26 40.22 9.30 6.86 41.35 10.17 2 0 10.66-999 ?-999 ?-999 ? C5 MPD A 129 mGLU~A 97 4.20 39.45 10.36 3.83 40.24 9.87 3.37 37.21 10.48 3.63 36.19 11.08 3.37 38.56 11.17 1.94 39.07 11.32 2 0 11.88-999 ?-999 ?-999 ? C5 MPD A 131 mTRP~A 98 3.13 37.21 9.19 2.93 38.12 8.82 4.49 35.27 8.51 4.51 34.09 8.76 3.15 36.00 8.41 2.79 36.33 6.95 3 0 8.66-999 ?-999 ?-999 ? C5 MPD A 131 mALA~A 99 5.60 35.98 8.35 5.42 36.94 8.13 7.19 34.79 9.87 7.97 33.88 10.01 6.94 35.38 8.49 8.02 36.42 8.20 2 0 8.71-999 ?-999 ?-999 ? C5 MPD A 131 mTHR~A 100 6.54 35.34 10.89 5.98 36.12 10.63 5.91 33.49 12.38 6.38 32.59 13.06 6.65 34.83 12.27 6.09 35.88 13.27 2 0 8.35-999 ?-999 ?-999 ? O4 MPD A 128 mARG~A 101 4.75 33.40 11.70 4.50 34.25 11.24 4.65 31.09 10.87 4.57 29.92 11.25 3.93 32.20 11.64 2.56 32.51 11.04 2 0 6.71-999 ?-999 ?-999 ? C5 MPD A 131 mVAL~A 102 5.36 31.46 9.82 5.26 32.43 9.57 7.31 30.04 10.03 7.54 28.82 10.18 6.19 30.51 9.10 6.76 31.13 7.83 3 0 4.55-999 ?-999 ?-999 ? C5 MPD A 131 mALA~A 103 8.02 30.96 10.69 7.79 31.91 10.49 8.51 29.58 12.72 9.20 28.65 13.18 9.06 30.51 11.63 9.68 31.67 12.31 2 0 5.37-999 ?-999 ?-999 ? CM MPD A 128 mASN~A 104 7.28 29.86 13.18 6.82 30.63 12.72 6.41 27.65 13.77 6.45 26.71 14.53 6.68 29.09 14.26 5.39 29.73 14.75 2 0 -3.44-999 ?-999 ?-999 ? NA NA A 126s mTRP~A 105 6.11 27.50 12.48 6.07 28.33 11.93 7.16 25.36 12.04 7.11 24.20 12.38 5.89 26.19 11.96 5.41 26.26 10.52 3 0 -5.16-999 ?-999 ?-999 ? NA NA A 126s mPHE~A 106 8.29 25.99 11.74 8.19 26.96 11.54 10.16 24.92 13.06 11.00 24.00 13.16 9.55 25.28 11.72 10.58 26.13 10.96 3 0 5.81-999 ?-999 ?-999 ? NA NA A 126 mTHR~A 107 9.74 25.62 14.12 8.91 26.15 13.95 9.74 24.91 16.54 8.48 24.87 16.57 10.46 25.60 15.40 10.75 27.07 15.81 2 0 3.66-999 ?-999 ?-999 ? NA NA A 126s mPRO.A 108 10.52 24.30 17.48 11.51 24.33 17.35 9.26 24.60 19.59 8.25 24.28 20.18 9.85 23.64 18.60 10.96 22.79 19.25 3 0 4.48-999 ?-999 ?-999 ? NA NA A 126 mGLY.A 109 9.89 25.75 19.80 10.73 25.84 19.27 8.26 27.53 20.10 8.11 27.55 18.88 9.39 26.76 20.74-999.99-999.99-999.99 1 0 -4.38-999 ?-999 ?-999 ? NA NA A 126s mGLU^A 110 7.46 28.21 20.90 7.72 28.21 21.86 6.67 30.31 20.03 7.05 31.05 20.91 6.28 28.88 20.36 5.08 28.79 21.36 2 0 4.16-999 ?-999 ?-999 ? NA NA A 126 mPHE^A 111 6.62 30.66 18.77 6.37 29.89 18.17 5.53 32.69 18.06 4.65 32.12 17.43 6.88 32.00 18.26 7.57 31.94 16.90 3 0 -5.29-999 ?-999 ?-999 ? NA NA A 126s mLYS^A 112 5.38 33.92 18.57 6.18 34.23 19.08 4.56 36.15 18.10 5.51 36.67 18.70 4.14 34.71 18.39 3.23 34.61 19.63 2 0 8.56-999 ?-999 ?-999 ? NA NA A 126 mPHE^A 113 3.85 36.77 17.17 3.12 36.19 16.81 3.27 39.22 17.46 2.08 39.02 17.69 4.10 38.16 16.71 3.76 38.25 15.21 3 0 11.69-999 ?-999 ?-999 ? NA NA A 126 mPHE^A 114 3.90 40.34 17.81 4.88 40.31 17.60 3.75 42.81 17.81 4.83 42.85 17.24 3.25 41.51 18.42 3.58 41.58 19.91 3 0 14.16-999 ?-999 ?-999 ? C5 MPD A 129 mGLU.A 115 2.95 43.86 17.94 2.04 43.61 18.28 3.55 46.01 18.95 4.30 46.94 18.97 3.32 45.24 17.64 2.24 45.92 16.81 2 0 15.01-999 ?-999 ?-999 ? C5 MPD A 129 mASP~A 116 2.89 45.60 20.04 2.28 44.83 19.87 3.94 45.37 22.33 3.61 44.22 22.61 3.06 46.22 21.35 1.69 46.44 21.98 2 0 17.11-999 ?-999 ?-999 ? C5 MPD A 129 mLYS~A 117 5.01 45.97 22.84 5.13 46.91 22.51 5.21 44.89 25.06 5.41 43.76 25.50 5.93 45.35 23.79 7.08 46.31 24.11 2 0 16.13-999 ?-999 ?-999 ? C5 MPD A 129 mARG~A 118 4.34 45.72 25.64 4.24 46.60 25.17 2.69 44.10 26.63 2.59 43.21 27.47 3.60 45.34 26.85 2.83 46.54 27.43 2 0 19.42-999 ?-999 ?-999 ? CM MPD A 129 mASP~A 119 2.01 44.04 25.49 2.03 44.88 24.94 2.22 41.62 24.98 1.89 40.53 25.42 1.29 42.82 25.13 0.58 42.98 23.80 2 0 18.88-999 ?-999 ?-999 ? C5 MPD A 130 mALA~A 120 3.37 41.82 24.32 3.52 42.76 24.01 4.82 40.22 25.42 4.83 39.01 25.67 4.30 40.74 24.09 5.45 41.22 23.24 2 0 15.11-999 ?-999 ?-999 ? C5 MPD A 130 mLEU~A 121 5.23 41.13 26.29 5.16 42.08 25.97 4.72 40.07 28.48 5.09 39.26 29.30 5.75 40.72 27.60 6.39 41.88 28.36 3 0 15.69-999 ?-999 ?-999 ? C5 MPD A 130 mASP~A 122 3.45 40.44 28.34 3.29 41.16 27.67 2.28 38.34 28.70 2.12 37.47 29.56 2.41 39.81 29.10 1.08 40.56 28.85 2 0 18.10-999 ?-999 ?-999 ? C5 MPD A 130 mTRP~A 123 2.33 38.06 27.40 2.45 38.88 26.83 3.53 35.92 27.10 3.51 34.72 27.43 2.23 36.70 26.86 1.90 36.74 25.36 3 0 14.91-999 ?-999 ?-999 ? NA NA A 126 mLEU~A 124 4.65 36.60 26.95 4.51 37.58 26.78 6.25 35.38 28.37 6.72 34.26 28.46 5.94 35.96 27.03 7.06 36.92 26.67 3 0 12.75-999 ?-999 ?-999 ? C5 MPD A 130 mCYH~A 125 6.04 36.17 29.42 5.65 37.06 29.18 5.09 35.35 31.47 4.08 36.11 31.57 6.37 35.75 30.78 7.03 36.89 31.54 2 0 15.03-999 ?-999 ?-999 ? C5 MPD A 130 mGLY.B 0 26.30 44.65 19.28 26.44 43.66 19.20 25.94 46.67 18.01 25.89 45.92 17.02 26.08 46.10 19.40-999.99-999.99-999.99 1 0 11.16-999 ?-999 ?-999 ? C1 MPD A 129 mMETB 1 25.92 47.99 17.95 26.04 48.44 18.84 27.03 49.13 16.01 28.07 49.24 16.63 25.74 48.72 16.71 24.89 49.95 17.03 2 0 12.42-999 ?-999 ?-999 ? C1 MPD A 129 mSER.B 2 26.98 49.29 14.69 26.10 49.02 14.29 27.62 50.47 12.62 26.49 50.23 12.20 28.12 49.83 13.92 29.21 48.81 13.66 2 0 13.62-999 ?-999 ?-999 ? CL CL A 127 mSER.B 3 28.44 51.35 12.05 29.30 51.44 12.55 29.40 52.34 10.00 29.67 53.45 9.54 28.12 52.12 10.82 27.58 53.52 11.15 2 0 14.14-999 ?-999 ?-999 ? CL CL A 127 mASN.B 4 30.21 51.31 9.85 29.89 50.45 10.25 31.22 51.71 7.67 30.23 51.25 7.11 31.46 51.47 9.15 32.42 50.32 9.43 2 0 13.43-999 ?-999 ?-999 ? CL CL A 127 mLEU.B 5 32.13 52.49 7.09 32.87 52.73 7.72 32.59 51.86 4.78 33.67 51.29 5.05 32.06 52.95 5.70 32.92 54.20 5.51 3 0 14.11-999 ?-999 ?-999 ? CL CL B 127 mHIS^B 6 31.84 51.58 3.72 30.99 52.11 3.66 31.66 50.88 1.32 30.55 51.43 1.16 32.24 50.60 2.73 31.82 49.20 3.15 3 0 11.14-999 ?-999 ?-999 ? CM MPD B 130 mGLY^B 7 32.39 50.43 0.31 33.28 50.03 0.53 32.92 50.54 -2.07 34.10 50.44 -1.77 31.88 50.56 -1.03-999.99-999.99-999.99 1 0 8.43-999 ?-999 ?-999 ? CM MPD B 130 mILE^B 8 32.47 50.67 -3.32 31.48 50.78 -3.40 33.17 51.85 -5.36 32.06 52.09 -5.85 33.38 50.65 -4.46 33.22 49.39 -5.30 3 0 5.81-999 ?-999 ?-999 ? CM MPD B 130 mALA^B 9 34.24 52.61 -5.57 35.05 52.33 -5.03 34.82 53.22 -7.79 35.80 52.51 -7.80 34.27 53.73 -6.46 35.21 54.81 -5.90 2 0 7.83-999 ?-999 ?-999 ? CM MPD B 130 mILE^B 10 34.19 53.57 -8.90 33.37 54.13 -8.75 34.57 54.32 -11.18 33.70 55.16 -11.04 34.67 53.15 -10.22 33.92 51.87 -10.80 3 0 8.03-999 ?-999 ?-999 ? CM MPD B 130 mGLY^B 11 35.49 54.38 -12.12 36.21 53.68 -12.06 36.65 55.33 -14.08 37.65 54.72 -13.79 35.46 55.39 -13.13-999.99-999.99-999.99 1 0 11.31-999 ?-999 ?-999 ? CM MPD B 130 mILE^B 12 36.53 56.01 -15.20 35.66 56.49 -15.32 38.45 57.23 -15.86 37.92 58.29 -15.56 37.60 56.02 -16.17 37.03 56.08 -17.58 3 0 12.74-999 ?-999 ?-999 ? C1 MPD B 129 mGLU^B 13 39.77 57.04 -15.90 40.04 56.11 -16.13 41.84 58.23 -16.70 42.06 57.29 -17.46 40.74 58.12 -15.63 41.36 57.91 -14.26 2 0 14.79-999 ?-999 ?-999 ? C5 MPD B 129 mARG^B 14 42.52 59.38 -16.71 42.23 60.01 -16.00 45.02 59.67 -17.08 45.21 59.96 -15.90 43.59 59.68 -17.67 43.36 61.06 -18.27 2 0 17.08-999 ?-999 ?-999 ? C5 MPD B 129 mSER.B 15 46.00 59.29 -17.90 45.67 58.95 -18.77 48.12 59.72 -18.83 48.46 58.84 -19.63 47.43 59.37 -17.53 48.02 58.07 -16.98 2 0 17.89-999 ?-999 ?-999 ? C5 MPD B 129 mGLN.B 16 48.32 61.03 -19.00 48.06 61.57 -18.20 47.67 61.49 -21.22 46.51 61.66 -20.83 48.85 61.61 -20.23 50.17 60.94 -20.69 2 0 21.21-999 ?-999 ?-999 ? C5 MPD B 129 mASP.B 17 47.92 61.15 -22.47 48.88 60.98 -22.67 46.54 59.57 -23.56 46.55 59.00 -24.65 46.83 61.05 -23.43 47.31 61.71 -24.75 2 0 21.36-999 ?-999 ?-999 ? C5 MPD B 129 mASP.B 18 46.25 58.98 -22.40 46.13 59.62 -21.64 45.14 57.24 -21.07 45.21 57.90 -20.04 46.13 57.55 -22.23 47.52 57.03 -21.88 2 0 17.71-999 ?-999 ?-999 ? C5 MPD B 129 mPHE^B 19 44.26 56.24 -21.23 44.40 55.74 -22.08 43.15 54.57 -19.54 43.51 53.57 -20.11 43.19 55.94 -20.23 41.81 56.18 -20.86 3 0 14.61-999 ?-999 ?-999 ? C5 MPD B 129 mTYR^B 20 42.66 54.55 -18.31 42.41 55.45 -17.96 41.24 53.29 -16.72 40.58 54.29 -16.57 42.52 53.29 -17.55 43.73 53.04 -16.64 3 0 10.95-999 ?-999 ?-999 ? C5 MPD B 129 mLEU^B 21 40.88 52.14 -16.21 41.51 51.39 -16.39 40.12 51.99 -13.99 40.91 51.14 -13.61 39.68 52.01 -15.44 38.94 50.74 -15.87 3 0 8.81-999 ?-999 ?-999 ? C5 MPD B 129 mALA^B 22 39.61 52.93 -13.20 38.95 53.53 -13.65 38.93 52.53 -10.82 37.73 52.78 -10.96 39.99 53.06 -11.81 40.34 54.49 -11.51 2 0 9.10-999 ?-999 ?-999 ? C1 MPD B 130 mPHE^B 23 39.40 51.76 -9.85 40.39 51.59 -9.91 39.17 51.58 -7.45 40.39 51.57 -7.29 38.57 51.21 -8.80 38.56 49.67 -8.81 3 0 5.86-999 ?-999 ?-999 ? CM MPD B 130 mLYS^B 24 38.32 51.89 -6.48 37.37 52.02 -6.78 37.80 51.25 -4.22 36.58 51.47 -4.21 38.75 52.04 -5.10 38.88 53.51 -4.65 2 0 6.46-999 ?-999 ?-999 ? CM MPD B 130 mALA^B 25 38.37 50.30 -3.49 39.36 50.27 -3.59 37.88 49.86 -1.22 39.03 49.95 -0.79 37.65 49.39 -2.63 38.17 48.01 -2.80 2 0 5.24-999 ?-999 ?-999 ? CM MPD B 130 mVAL^B 26 36.79 50.16 -0.52 35.93 50.02 -1.01 36.02 49.79 1.82 34.85 49.41 1.57 36.84 50.66 0.83 36.33 52.13 0.88 3 0 8.69-999 ?-999 ?-999 ? CM MPD B 130 mGLY^B 27 36.65 49.46 2.93 37.62 49.71 2.96 35.65 47.33 3.76 36.42 46.65 3.09 35.94 48.78 3.99-999.99-999.99-999.99 1 0 10.03-999 ?-999 ?-999 ? C5 MPD B 130 mLYS^B 28 34.58 46.85 4.38 34.10 47.51 4.96 33.08 45.47 3.14 31.96 45.97 3.31 34.13 45.47 4.23 33.58 44.95 5.54 2 0 9.03-999 ?-999 ?-999 ? CL CL A 127 mLEU^B 29 33.46 44.95 1.98 34.38 44.57 1.98 31.41 43.96 0.98 31.58 42.89 1.54 32.56 44.96 0.82 33.35 44.71 -0.45 3 0 7.35-999 ?-999 ?-999 ? CL CL B 127 mTHR~B 30 30.23 44.36 0.50 30.23 45.27 0.10 28.50 43.26 -0.83 28.91 43.85 -1.80 29.06 43.53 0.56 27.92 44.23 1.36 2 0 3.98-999 ?-999 ?-999 ? CL CL B 127 mHIS~B 31 27.53 42.35 -0.88 27.34 41.90 0.00 26.18 43.30 -2.71 26.29 43.51 -3.89 26.83 42.03 -2.09 25.76 41.01 -1.78 3 0 -4.15-999 ?-999 ?-999 ? CL CL B 127s mGLU~B 32 25.54 44.12 -1.90 25.57 43.84 -0.94 25.90 46.24 -3.06 25.62 46.81 -4.11 24.87 45.34 -2.38 24.12 46.06 -1.24 2 0 6.68-999 ?-999 ?-999 ? CL CL B 127 mASP~B 33 27.11 46.33 -2.51 27.22 45.84 -1.64 28.46 46.57 -4.55 28.63 47.35 -5.49 28.18 47.10 -3.13 29.48 47.08 -2.31 2 0 8.36-999 ?-999 ?-999 ? CL CL B 127 mTYR~B 34 28.50 45.24 -4.70 28.34 44.72 -3.87 27.64 44.92 -7.00 27.90 45.10 -8.18 28.76 44.65 -6.02 29.15 43.17 -5.92 3 0 -7.59-999 ?-999 ?-999 ? O2 MPD B 130s mGLU~B 35 26.40 44.92 -6.51 26.33 44.69 -5.54 25.17 46.71 -7.85 24.59 46.99 -8.90 25.25 45.23 -7.38 23.95 44.95 -6.62 2 0 10.42-999 ?-999 ?-999 ? CL CL B 127 mGLN~B 36 25.65 47.63 -7.01 25.99 47.23 -6.16 26.77 49.35 -8.32 26.59 50.11 -9.28 25.69 49.09 -7.28 25.97 49.85 -5.97 2 0 11.15-999 ?-999 ?-999 ? CM MPD B 130 mMETB 37 27.88 48.64 -8.15 27.83 48.03 -7.36 28.97 48.07 -10.42 29.47 48.63 -11.41 29.06 48.74 -9.03 30.32 48.22 -8.29 2 0 8.17-999 ?-999 ?-999 ? CM MPD B 130 mTHR~B 38 28.34 46.90 -10.49 27.90 46.63 -9.64 27.74 46.80 -12.99 28.41 46.79 -14.00 28.30 46.10 -11.74 27.66 44.72 -11.51 2 0 7.98-999 ?-999 ?-999 ? CM MPD B 129 mPRO~B 39 26.51 47.35 -12.95 25.99 47.20 -12.11 26.99 49.22 -14.61 27.04 49.48 -15.81 26.02 48.11 -14.13 24.70 48.72 -13.65 3 0 10.95-999 ?-999 ?-999 ? C1 MPD B 129 mLEU~B 40 27.74 49.84 -13.70 27.59 49.52 -12.77 29.90 50.31 -14.77 30.38 50.88 -15.71 28.71 50.89 -14.05 29.15 51.66 -12.80 3 0 10.29-999 ?-999 ?-999 ? C1 MPD B 129 mLEU~B 41 30.36 49.15 -14.29 29.87 48.84 -13.47 31.11 47.97 -16.28 32.00 47.85 -17.14 31.45 48.42 -14.89 31.76 47.17 -14.09 3 0 -6.75-999 ?-999 ?-999 ? C1 MPD B 129s mGLU~B 42 29.85 47.65 -16.50 29.23 47.76 -15.73 29.32 48.28 -18.77 29.76 48.14 -19.93 29.46 47.16 -17.80 28.24 46.26 -17.68 2 0 8.63-999 ?-999 ?-999 ? C1 MPD B 129 mSER~B 43 28.79 49.42 -18.31 28.47 49.41 -17.36 30.14 50.93 -19.58 30.42 51.07 -20.74 28.71 50.56 -19.19 27.91 51.74 -18.60 2 0 11.59-999 ?-999 ?-999 ? C1 MPD B 129 mALA~B 44 31.06 51.02 -18.61 30.69 50.84 -17.69 33.12 50.41 -19.92 33.81 50.88 -20.84 32.46 51.33 -18.87 33.25 51.30 -17.57 2 0 10.06-999 ?-999 ?-999 ? C1 MPD B 129 mLEU~B 45 32.88 49.10 -19.80 32.30 48.87 -19.02 32.79 48.20 -22.16 33.45 47.88 -23.16 33.43 48.12 -20.74 33.31 46.71 -20.17 3 0 8.97-999 ?-999 ?-999 ? C1 MPD B 129 mALA~B 46 31.53 48.62 -22.24 31.10 48.77 -21.35 31.44 50.08 -24.21 31.51 50.16 -25.44 30.86 48.83 -23.52 29.33 49.01 -23.33 2 0 12.48-999 ?-999 ?-999 ? C1 MPD B 129 mGLY~B 47 31.82 51.07 -23.40 31.64 50.89 -22.43 33.96 52.22 -24.08 34.48 52.82 -25.01 32.45 52.30 -23.87-999.99-999.99-999.99 1 0 14.03-999 ?-999 ?-999 ? C1 MPD B 129 mILE~B 48 34.67 51.47 -23.21 34.11 51.05 -22.50 36.42 50.26 -24.40 36.08 50.49 -25.58 36.13 51.30 -23.31 36.78 50.88 -21.95 3 0 12.51-999 ?-999 ?-999 ? C1 MPD B 129 mILE.B 53 42.32 46.90 -22.49 42.61 46.47 -23.35 42.95 47.29 -20.13 43.53 46.21 -20.02 41.90 47.53 -21.24 40.46 47.09 -20.77 3 0 9.27-999 ?-999 ?-999 ? C5 MPD B 129 mVAL^B 54 43.23 48.33 -19.36 42.75 49.16 -19.64 43.39 48.93 -17.07 42.53 49.80 -17.31 44.15 48.29 -18.22 45.51 49.01 -18.45 3 0 7.99-999 ?-999 ?-999 ? C5 MPD B 129 mALA^B 55 43.67 48.47 -15.85 44.38 47.76 -15.83 43.89 49.27 -13.44 45.01 48.80 -13.32 43.00 48.97 -14.65 41.90 48.02 -14.24 2 0 6.23-999 ?-999 ?-999 ? C5 MPD B 129 mLEU^B 56 43.36 50.08 -12.55 42.47 50.46 -12.81 43.05 50.07 -10.20 41.86 50.44 -10.30 44.03 50.39 -11.32 44.49 51.85 -11.33 3 0 7.92-999 ?-999 ?-999 ? C5 MPD B 129 mILE^B 57 43.50 49.32 -9.20 44.45 49.01 -9.30 43.35 49.44 -6.79 44.39 48.88 -6.44 42.66 48.99 -8.06 42.33 47.51 -7.96 3 0 6.25-999 ?-999 ?-999 ? C1 MPD B 130 mASP^B 58 42.78 50.45 -6.12 41.97 50.84 -6.56 42.65 50.13 -3.69 41.43 50.16 -3.51 43.30 50.93 -4.84 43.08 52.42 -4.71 2 0 7.78-999 ?-999 ?-999 ? C1 MPD B 131 mILE^B 59 43.49 49.39 -2.96 44.44 49.45 -3.27 43.66 49.10 -0.53 43.58 48.44 0.49 43.08 48.57 -1.84 43.46 47.09 -2.01 3 0 6.15-999 ?-999 ?-999 ? C1 MPD B 131 mTHR^B 60 44.17 50.33 -0.54 44.12 50.82 -1.41 43.77 50.97 1.81 44.18 50.91 2.95 44.76 50.87 0.67 45.42 52.25 0.45 2 0 9.05-999 ?-999 ?-999 ? C5 MPD B 131 mGLU^B 61 42.47 51.10 1.52 42.28 51.10 0.54 40.46 50.06 2.59 39.40 50.13 3.23 41.44 51.23 2.55 40.71 52.55 2.39 2 0 10.16-999 ?-999 ?-999 ? C5 MPD B 131 mLEU^B 62 40.84 48.96 1.92 41.71 49.07 1.43 40.27 46.88 3.16 41.40 46.55 3.50 40.08 47.73 1.90 40.53 46.89 0.70 3 0 7.15-999 ?-999 ?-999 ? C5 MPD B 130 mASP^B 63 39.17 46.51 3.82 38.33 46.92 3.47 39.08 44.12 4.47 39.83 43.23 4.87 39.22 45.58 4.96 38.11 45.86 5.96 2 0 8.23-999 ?-999 ?-999 ? C5 MPD B 131 mGLY^B 64 38.12 43.88 3.60 37.59 44.69 3.35 36.52 42.55 2.39 35.93 43.63 2.17 37.86 42.56 3.07-999.99-999.99-999.99 1 0 6.81-999 ?-999 ?-999 ? O4 MPD B 131 mLEU^B 65 36.09 41.38 1.99 36.75 40.65 2.19 33.93 40.17 2.08 34.48 39.30 2.69 34.79 41.16 1.31 34.99 40.53 -0.05 3 0 7.38-999 ?-999 ?-999 ? C5 MPD B 130 mSER~B 66 32.61 40.35 2.08 32.30 41.18 1.62 31.77 38.11 1.89 32.29 38.09 0.79 31.70 39.40 2.70 30.27 39.93 2.69 2 0 -4.74-999 ?-999 ?-999 ? CL CL A 127s mLEU~B 67 31.27 37.03 2.44 30.93 37.14 3.37 30.52 35.99 0.37 31.08 35.68 -0.67 31.23 35.78 1.70 30.47 34.73 2.49 3 0 6.00-999 ?-999 ?-999 ? CL CL A 127 mHIS~B 68 29.30 36.53 0.42 28.99 36.74 1.35 29.23 37.66 -1.81 29.13 37.42 -3.01 28.49 36.77 -0.79 27.16 37.43 -0.42 3 0 4.78-999 ?-999 ?-999 ? CL CL B 127 mALA~B 69 29.96 38.67 -1.33 29.97 38.75 -0.33 31.87 38.90 -2.85 32.23 39.31 -3.95 30.67 39.58 -2.17 31.16 40.76 -1.36 2 0 5.56-999 ?-999 ?-999 ? CL CL B 127 mALA~B 70 32.52 37.95 -2.15 32.14 37.77 -1.25 33.19 36.46 -3.83 33.90 36.33 -4.81 33.67 37.25 -2.68 34.33 36.33 -1.67 2 0 7.65-999 ?-999 ?-999 ? CM MPD B 132 mTRP~B 71 31.98 35.93 -3.72 31.54 36.06 -2.83 31.00 36.10 -6.01 31.22 35.67 -7.15 31.35 35.23 -4.84 30.12 34.46 -4.41 3 0 -8.61-999 ?-999 ?-999 ? CM MPD B 132s mASP~B 72 30.45 37.29 -5.76 30.30 37.49 -4.79 31.38 38.63 -7.52 31.38 38.82 -8.72 30.11 38.22 -6.82 29.48 39.50 -6.29 2 0 8.35-999 ?-999 ?-999 ? O2 MPD B 130 mASP~B 73 32.45 38.80 -6.75 32.29 38.59 -5.78 34.29 38.18 -8.19 34.62 38.47 -9.29 33.73 39.24 -7.26 34.72 39.51 -6.11 2 0 -5.30-999 ?-999 ?-999 ? O2 MPD B 130s mLEU~B 74 34.36 36.94 -7.73 34.08 36.84 -6.77 33.99 35.71 -9.86 34.54 35.47 -10.95 34.82 35.84 -8.57 34.85 34.52 -7.78 3 0 4.46-999 ?-999 ?-999 ? CM MPD B 132 mLYS~B 75 32.68 35.88 -9.74 32.35 36.02 -8.81 32.26 36.93 -11.88 32.38 36.68 -13.07 31.81 35.84 -10.89 30.33 35.99 -10.44 2 0 7.64-999 ?-999 ?-999 ? O2 MPD B 129 mLEU~B 76 32.57 38.13 -11.38 32.49 38.22 -10.39 34.34 38.95 -12.90 34.51 39.33 -14.05 32.99 39.21 -12.25 33.03 40.54 -11.52 3 0 -4.34-999 ?-999 ?-999 ? O2 MPD B 129s mGLY~B 77 35.32 38.40 -12.15 35.07 38.26 -11.20 36.55 36.96 -13.81 37.29 37.02 -14.84 36.63 38.03 -12.72-999.99-999.99-999.99 1 0 3.54-999 ?-999 ?-999 ? C1 MPD B 132s mLEU~B 78 35.67 35.96 -13.60 35.21 36.02 -12.71 34.80 35.45 -15.88 35.06 34.97 -17.01 35.44 34.90 -14.59 34.60 33.74 -14.03 3 0 6.91-999 ?-999 ?-999 ? C1 MPD B 132 mLYS~B 79 33.98 36.48 -15.72 33.89 36.79 -14.77 34.12 38.10 -17.63 34.01 38.17 -18.84 33.30 37.08 -16.88 32.08 37.81 -16.42 2 0 7.29-999 ?-999 ?-999 ? O2 MPD B 129 mHIS~B 80 34.92 38.88 -16.90 35.04 38.56 -15.96 37.03 40.22 -17.27 37.59 41.13 -17.89 35.55 40.09 -17.43 34.99 41.33 -16.69 3 0 5.39-999 ?-999 ?-999 ? O4 MPD B 129 mGLY~B 81 37.66 39.38 -16.44 37.08 38.66 -16.05 39.98 39.37 -17.37 41.02 40.03 -17.48 39.09 39.53 -16.17-999.99-999.99-999.99 1 0 -3.42-999 ?-999 ?-999 ? O4 MPD B 129s mLYS~B 82 39.59 38.48 -18.28 38.74 38.00 -18.08 40.56 39.60 -20.28 41.56 39.78 -20.96 40.38 38.28 -19.49 39.73 37.21 -20.37 2 0 7.00-999 ?-999 ?-999 ? O4 MPD B 129 mGLU~B 83 39.60 40.51 -20.16 38.86 40.25 -19.54 40.69 42.74 -20.33 41.06 43.69 -20.98 39.64 41.78 -20.88 38.24 42.43 -20.87 2 0 7.32-999 ?-999 ?-999 ? O4 MPD B 129 mPHE~B 84 41.17 42.49 -19.11 40.77 41.69 -18.67 43.61 42.79 -18.73 43.99 41.76 -18.17 42.19 43.34 -18.51 41.89 43.57 -17.04 3 0 -5.82-999 ?-999 ?-999 ? C5 MPD B 129s mLYS.B 85 44.41 43.51 -19.51 44.00 44.35 -19.84 46.74 43.35 -18.67 47.62 42.56 -18.42 45.78 43.07 -19.83 46.28 43.70 -21.17 2 0 8.56-999 ?-999 ?-999 ? NA NA B 126 mARG^B 86 46.59 44.49 -17.99 45.86 45.08 -18.32 46.55 45.40 -15.77 45.55 46.08 -16.06 47.42 44.84 -16.85 48.52 45.84 -17.20 2 0 8.11-999 ?-999 ?-999 ? NA NA B 126 mVAL^B 87 46.91 45.05 -14.53 47.70 44.44 -14.48 47.22 45.95 -12.28 47.98 45.13 -11.81 46.19 45.55 -13.35 45.16 44.55 -12.80 3 0 6.17-999 ?-999 ?-999 ? C5 MPD B 129 mALA^B 88 47.28 47.25 -11.99 46.71 47.84 -12.56 47.25 47.77 -9.65 46.12 48.25 -9.66 48.12 47.77 -10.91 48.58 49.13 -11.20 2 0 8.93-999 ?-999 ?-999 ? CM MPD B 131 mILE^B 89 47.79 47.20 -8.58 48.69 46.81 -8.73 47.88 48.17 -6.47 49.11 48.09 -6.37 47.13 47.16 -7.30 47.22 45.76 -6.66 3 0 6.26-999 ?-999 ?-999 ? C1 MPD B 131 mILE^B 90 47.15 49.14 -5.94 46.18 49.09 -6.17 47.37 49.79 -3.65 46.21 49.73 -3.30 47.73 50.17 -5.09 47.27 51.58 -5.52 3 0 8.44-999 ?-999 ?-999 ? C1 MPD B 131 mGLY.B 91 48.38 49.53 -2.84 49.29 49.67 -3.25 49.37 49.42 -0.60 50.21 50.22 -0.96 48.17 49.08 -1.47-999.99-999.99-999.99 1 0 8.30-999 ?-999 ?-999 ? C5 MPD B 131 mGLN.B 92 49.44 48.79 0.57 48.69 48.16 0.74 50.95 47.76 2.19 50.10 47.06 2.71 50.57 49.04 1.50 50.22 50.10 2.58 2 0 9.87-999 ?-999 ?-999 ? C5 MPD B 131 mGLY~B 93 52.23 47.46 2.21 52.82 48.08 1.70 52.82 45.05 2.14 52.23 44.90 1.07 52.70 46.30 2.95-999.99-999.99-999.99 1 0 10.31-999 ?-999 ?-999 ? C5 MPD B 131 mGLU~B 94 53.58 44.13 2.70 53.88 44.36 3.63 52.89 41.82 1.99 52.98 40.89 1.17 53.94 42.90 2.03 55.25 42.40 2.62 2 0 10.28-999 ?-999 ?-999 ? C5 MPD B 131 mLEU~B 95 51.89 41.97 2.84 51.96 42.79 3.40 49.87 41.31 1.75 49.49 40.41 0.98 50.80 41.01 2.93 50.18 41.13 4.33 3 0 7.67-999 ?-999 ?-999 ? C5 MPD B 131 mGLN~B 96 49.58 42.59 1.54 49.87 43.22 2.26 49.71 42.72 -0.96 49.21 42.34 -2.00 48.86 43.00 0.31 48.39 44.47 0.36 2 0 5.00-999 ?-999 ?-999 ? C5 MPD B 131 mGLU~B 97 51.02 42.86 -0.88 51.36 43.22 -0.01 51.76 40.99 -2.30 51.64 40.58 -3.43 51.83 42.51 -2.03 53.26 42.93 -1.79 2 0 7.64-999 ?-999 ?-999 ? C3 MPD B 131 mTRP~B 98 51.83 40.18 -1.25 51.94 40.65 -0.38 50.43 38.31 -2.03 50.41 37.48 -2.96 51.75 38.73 -1.39 51.94 38.07 -0.05 3 0 8.16-999 ?-999 ?-999 ? C3 MPD B 131 mALA~B 99 49.34 38.92 -1.55 49.52 39.57 -0.82 47.91 39.01 -3.54 47.22 38.34 -4.30 48.01 38.65 -2.06 46.96 39.39 -1.24 2 0 4.86-999 ?-999 ?-999 ? C3 MPD B 131 mTHR~B 100 48.62 40.05 -3.94 49.12 40.51 -3.21 49.38 39.47 -6.20 48.90 39.14 -7.29 48.66 40.48 -5.34 49.33 41.87 -5.49 2 0 4.12-999 ?-999 ?-999 ? CM MPD B 131 mARG~B 101 50.51 38.98 -5.71 50.76 39.40 -4.84 50.55 36.63 -6.50 50.68 35.94 -7.50 51.31 37.94 -6.38 52.69 37.72 -5.68 2 0 7.42-999 ?-999 ?-999 ? C1 MPD B 128 mVAL~B 102 49.74 36.30 -5.50 49.78 36.91 -4.71 47.79 35.33 -6.66 47.51 34.46 -7.47 48.88 35.13 -5.58 48.19 34.83 -4.22 3 0 4.45-999 ?-999 ?-999 ? C1 MPD B 128 mALA~B 103 47.15 36.49 -6.65 47.42 37.09 -5.89 46.78 36.80 -9.04 46.15 36.36 -10.01 46.15 36.83 -7.66 45.58 38.21 -7.39 2 0 5.28-999 ?-999 ?-999 ? CM MPD B 131 mASN~B 104 48.01 37.31 -9.15 48.41 37.69 -8.31 48.80 35.88 -11.02 48.62 35.69 -12.22 48.68 37.30 -10.44 50.06 37.92 -10.40 2 0 -3.55-999 ?-999 ?-999 ? NA NA B 126s mTRP~B 105 49.08 34.90 -10.17 49.16 35.20 -9.22 47.93 32.96 -11.20 47.97 32.18 -12.11 49.24 33.52 -10.59 49.60 32.67 -9.35 3 0 5.19-999 ?-999 ?-999 ? NA NA B 126 mPHE~B 106 46.79 33.35 -10.61 46.92 33.99 -9.86 44.88 33.49 -12.29 43.89 32.95 -12.84 45.48 32.92 -11.02 44.48 33.27 -9.89 3 0 5.86-999 ?-999 ?-999 ? NA NA B 126 mTHR~B 107 45.42 34.61 -12.73 46.31 34.83 -12.33 45.55 35.59 -14.97 46.78 35.70 -14.90 44.77 35.43 -13.72 44.58 36.81 -13.14 2 0 -3.78-999 ?-999 ?-999 ? NA NA B 126s mPRO.B 108 44.83 35.71 -16.12 43.84 35.65 -16.02 46.17 37.28 -17.53 47.24 37.35 -18.09 45.49 35.89 -17.40 44.34 35.74 -18.41 3 0 4.53-999 ?-999 ?-999 ? NA NA B 126 mGLY.B 109 45.57 38.37 -17.04 44.67 38.21 -16.64 47.42 39.76 -16.11 47.47 39.00 -15.14 46.24 39.69 -17.11-999.99-999.99-999.99 1 0 -4.36-999 ?-999 ?-999 ? NA NA B 126s mGLU^B 110 48.36 40.67 -16.32 48.24 41.19 -17.16 49.05 41.82 -14.24 48.76 42.98 -14.51 49.47 40.87 -15.35 50.77 41.44 -16.01 2 0 4.10-999 ?-999 ?-999 ? NA NA B 126 mPHE^B 111 49.07 41.32 -13.01 49.34 40.35 -12.97 50.08 42.38 -11.15 50.88 41.46 -10.97 48.74 42.09 -11.82 47.87 41.30 -10.82 3 0 -5.28-999 ?-999 ?-999 ? NA NA B 126s mLYS^B 112 50.29 43.64 -10.77 49.53 44.27 -10.97 51.12 45.06 -9.00 50.24 45.90 -9.15 51.48 44.10 -10.12 52.38 44.82 -11.09 2 0 8.52-999 ?-999 ?-999 ? NA NA B 126 mPHE^B 113 51.83 44.93 -7.89 52.54 44.23 -7.94 52.47 46.97 -6.67 53.65 46.93 -7.01 51.63 45.72 -6.70 51.98 44.88 -5.49 3 0 8.22-999 ?-999 ?-999 ? CM MPD B 131 mPHE^B 114 51.85 48.07 -6.27 50.88 47.95 -6.11 52.04 50.04 -4.82 50.94 49.81 -4.39 52.54 49.34 -6.09 52.32 50.26 -7.30 3 0 11.14-999 ?-999 ?-999 ? CM MPD B 131 mGLU.B 115 52.89 50.87 -4.23 53.80 50.85 -4.63 52.21 53.14 -3.56 51.41 53.84 -2.93 52.52 51.72 -3.10 53.59 51.70 -1.99 2 0 12.87-999 ?-999 ?-999 ? C1 MPD B 131 mASP~B 116 52.81 53.56 -4.68 53.37 52.85 -5.11 51.96 54.87 -6.56 52.42 54.20 -7.48 52.66 54.91 -5.21 54.05 55.53 -5.35 2 0 15.20-999 ?-999 ?-999 ? C1 MPD B 131 mLYS~B 117 50.84 55.60 -6.68 50.61 56.08 -5.83 50.84 56.11 -9.15 50.62 55.60 -10.24 50.04 55.70 -7.91 48.89 56.71 -7.72 2 0 14.71-999 ?-999 ?-999 ? C1 MPD B 131 mARG~B 118 51.78 57.03 -8.96 51.88 57.32 -8.00 53.50 56.47 -10.62 53.68 56.41 -11.84 52.60 57.56 -10.05 53.42 58.79 -9.60 2 0 18.08-999 ?-999 ?-999 ? C1 MPD B 131 mASP~B 119 54.04 55.62 -9.75 53.79 55.80 -8.79 54.12 53.48 -10.88 54.59 52.88 -11.85 54.92 54.53 -10.17 55.66 53.91 -8.98 2 0 17.22-999 ?-999 ?-999 ? CM MPD B 131 mALA~B 120 52.89 53.29 -10.40 52.69 53.85 -9.59 51.46 52.75 -12.37 51.34 51.89 -13.23 51.92 52.36 -10.97 50.71 52.25 -10.06 2 0 14.14-999 ?-999 ?-999 ? CM MPD B 131 mLEU~B 121 51.14 54.03 -12.55 51.22 54.59 -11.72 51.83 54.51 -14.90 51.56 54.35 -16.09 50.71 54.56 -13.85 50.12 55.96 -13.70 3 0 15.11-999 ?-999 ?-999 ? C5 MPD B 129 mASP~B 122 53.08 54.60 -14.48 53.19 54.77 -13.50 54.25 53.08 -16.03 54.58 52.94 -17.21 54.18 54.46 -15.42 55.52 54.79 -14.75 2 0 17.76-999 ?-999 ?-999 ? C5 MPD B 129 mTRP~B 123 53.93 52.06 -15.23 53.67 52.37 -14.31 52.63 50.23 -16.30 52.61 49.41 -17.22 53.94 50.65 -15.65 54.24 49.76 -14.42 3 0 14.70-999 ?-999 ?-999 ? NA NA B 126 mLEU~B 124 51.54 50.80 -15.81 51.73 51.47 -15.09 49.94 50.84 -17.74 49.33 50.09 -18.46 50.20 50.46 -16.29 49.13 51.08 -15.39 3 0 12.45-999 ?-999 ?-999 ? C5 MPD B 129 mCYH~B 125 50.36 52.01 -18.16 50.79 52.58 -17.46 51.36 53.17 -20.09 51.60 54.32 -19.75 50.17 52.40 -19.56 48.84 53.13 -19.77 2 0 14.74-999 ?-999 ?-999 ? C5 MPD B 129