HEADER UNKNOWN FUNCTION 04-JUN-08 3DCX COMPND PROTEIN OF UNKNOWN FUNCTION (DUF1696) WITH PLECKSTR COMPND 3 HOMOLOGY DOMAINS; COMPND 4 CHAIN: A, B, C, D, E; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: SHEWANELLA LOIHICA PV-4; SOURCE 3 ORGANISM_TAXID: 323850; SOURCE 4 GENE: YP_001092950.1, SHEW_0819; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 8 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 27 8 HET MSE A 43 8 HET MSE A 87 8 HET MSE B 27 8 HET MSE B 43 8 HET MSE B 87 8 HET MSE C 27 8 HET MSE C 43 8 HET MSE C 87 8 HET MSE D 27 8 HET MSE D 43 8 HET MSE D 87 13 HET MSE E 27 8 HET MSE E 43 8 HET MSE E 87 5 HET CL B 125 1 HET MPD A 1 8 HET MPD A 5 8 HET MPD C 2 8 HET MPD D 3 8 HET MPD D 4 8 HET MPD D 7 8 HET MPD E 6 8 SITE 1 AC1 3 GLN B 98 HOH B 196 HIS C 76 SITE 1 AC2 4 THR A 81 GLN A 116 ILE E 26 TYR E 66 SITE 1 AC3 4 ALA C 11 LYS C 104 GLU C 105 THR C 110 SITE 1 AC4 9 GLY A 97 HOH A 163 HOH A 174 GLN B 98 SITE 1 AC5 4 ILE C 26 TYR C 66 THR D 81 GLN D 116 SITE 1 AC6 6 ALA A 11 TYR A 37 GLU A 105 LEU A 106 SITE 1 AC7 3 TYR D 66 THR E 81 GLN E 116 SITE 1 AC8 4 GLN D 98 ASP D 100 PRO D 101 TRP E 94 mGLY.A 0 66.82 -27.83 10.01 67.08 -27.03 9.47 65.87 -28.66 12.18 66.08 -27.55 12.66 66.43 -29.03 10.81-999.99-999.99-999.99 1 0 10.66-999 ?-999 ?-999 ? C4 MPD A 5 mGLY.A 9 65.18 -29.61 12.81 65.21 -30.50 12.34 62.98 -29.19 13.76 62.64 -28.73 12.67 64.46 -29.38 14.06-999.99-999.99-999.99 1 0 9.37-999 ?-999 ?-999 ? C5 MPD A 5 mASN.A 10 62.11 -29.56 14.70 62.55 -29.91 15.54 60.01 -28.31 15.31 60.42 -28.00 16.43 60.65 -29.47 14.53 59.96 -30.78 14.93 2 0 7.74-999 ?-999 ?-999 ? C5 MPD A 5 mALA.A 11 59.01 -27.67 14.71 58.87 -27.94 13.76 56.92 -27.33 15.90 56.34 -28.18 15.20 58.20 -26.66 15.40 57.86 -25.49 14.46 2 0 -4.93-999 ?-999 ?-999 ? C5 MPD A 5s mALA^A 12 56.52 -26.98 17.11 57.13 -26.33 17.56 54.25 -26.38 17.77 54.57 -25.24 18.13 55.30 -27.49 17.74 55.60 -27.96 19.14 2 0 7.56-999 ?-999 ?-999 ? C5 MPD A 5 mGLU^A 13 53.02 -26.70 17.39 52.94 -27.63 17.05 51.52 -25.52 18.95 51.51 -26.45 19.74 51.91 -25.75 17.48 50.72 -26.25 16.67 2 0 8.55-999 ?-999 ?-999 ? C5 MPD A 5 mVAL.A 14 51.23 -24.27 19.30 51.26 -23.62 18.54 49.39 -23.66 20.81 48.76 -23.06 19.95 50.89 -23.89 20.67 51.64 -22.62 21.11 3 0 10.59-999 ?-999 ?-999 ? C5 MPD A 5 mASN~A 15 48.81 -24.15 21.90 49.42 -24.66 22.51 47.08 -22.48 22.33 47.60 -21.85 23.25 47.41 -23.96 22.16 46.99 -24.71 23.42 2 0 13.98-999 ?-999 ?-999 ? C1 MPD A 5 mLEU~A 16 46.21 -21.96 21.48 45.76 -22.63 20.89 45.01 -20.05 22.54 45.00 -18.88 22.84 45.93 -20.53 21.43 45.33 -20.15 20.08 3 0 14.04-999 ?-999 ?-999 ? C1 MPD A 5 mASP~A 17 44.24 -20.95 23.15 44.29 -21.87 22.77 44.23 -20.28 25.51 44.04 -19.27 26.16 43.39 -20.58 24.28 42.38 -21.67 24.59 2 0 17.81-999 ?-999 ?-999 ? C1 MPD A 5 mGLU~A 18 45.17 -21.17 25.82 45.20 -21.97 25.23 46.98 -19.76 26.65 47.18 -18.94 27.54 46.07 -20.94 26.93 46.90 -22.20 27.22 2 0 17.91-999 ?-999 ?-999 ? C1 MPD A 5 mLEU~A 19 47.49 -19.66 25.42 47.17 -20.36 24.79 47.78 -17.22 25.23 48.38 -16.28 25.75 48.44 -18.57 25.07 49.00 -18.73 23.65 3 0 15.05-999 ?-999 ?-999 ? C1 MPD A 5 mALA~A 20 46.53 -17.15 24.81 46.18 -18.01 24.43 45.52 -15.48 26.33 45.51 -14.28 26.63 45.73 -15.92 24.89 44.38 -16.15 24.20 2 0 17.03-999 ?-999 ?-999 ? C1 MPD A 5 mGLN~A 21 45.34 -16.43 27.23 45.31 -17.35 26.84 46.54 -15.65 29.22 46.58 -14.71 30.01 45.21 -16.14 28.66 44.72 -17.40 29.41 2 0 20.15-999 ?-999 ?-999 ? C1 MPD A 5 mGLU~A 22 47.64 -16.24 28.77 47.48 -16.93 28.06 49.50 -14.57 28.74 50.22 -13.82 29.44 48.95 -15.88 29.31 49.91 -17.02 29.09 2 0 18.86-999 ?-999 ?-999 ? C1 MPD A 5 mLEU~A 23 49.17 -14.28 27.47 48.59 -14.96 27.02 48.64 -11.91 26.93 48.99 -10.77 26.66 49.63 -13.06 26.83 49.94 -13.31 25.36 3 0 17.32-999 ?-999 ?-999 ? C1 MPD A 5 mGLY~A 24 47.41 -12.22 27.31 47.28 -13.20 27.50 46.76 -9.90 27.99 46.39 -8.88 27.44 46.35 -11.25 27.43-999.99-999.99-999.99 1 0 20.11-999 ?-999 ?-999 ? C1 MPD A 5 mPRO~A 25 47.49 -9.89 29.13 47.72 -10.78 29.51 48.75 -7.68 28.83 48.75 -6.49 29.10 47.91 -8.62 29.71 48.73 -9.06 30.93 3 0 22.34-999 ?-999 ?-999 ? C1 MPD A 5 mILE~A 26 49.48 -8.19 27.84 49.41 -9.18 27.76 49.70 -7.21 25.53 50.24 -6.56 24.63 50.31 -7.33 26.94 51.79 -7.77 26.92 3 0 20.15-999 ?-999 ?-999 ? C1 MPD A 5 mMETA 27 48.55 -7.85 25.34 48.24 -8.37 26.14 46.95 -6.54 24.02 46.49 -6.03 25.05 47.82 -7.78 24.09 46.96 -9.04 23.93 2 0 19.00-999 ?-999 ?-999 ? C1 MPD A 5 mGLY~A 28 46.70 -6.07 22.80 47.20 -6.53 22.07 44.34 -5.41 22.89 44.03 -6.59 22.80 45.77 -4.97 22.58-999.99-999.99-999.99 1 0 21.15-999 ?-999 ?-999 ? C1 MPD A 5 mASP~A 29 43.48 -4.45 23.23 43.88 -3.53 23.24 41.35 -5.50 22.45 40.59 -6.40 22.74 42.07 -4.71 23.56 41.29 -3.41 23.80 2 0 23.90-999 ?-999 ?-999 ? C1 MPD A 5 mASN~A 30 41.58 -5.14 21.19 42.21 -4.36 21.11 41.91 -6.78 19.28 41.72 -7.05 18.08 40.96 -5.82 20.05 40.41 -4.76 19.08 2 0 22.57-999 ?-999 ?-999 ? C1 MPD A 5 mGLU~A 31 42.92 -7.30 19.97 42.96 -7.02 20.93 43.46 -9.64 19.57 43.00 -10.02 20.65 43.87 -8.19 19.36 45.26 -7.97 19.94 2 0 18.80-999 ?-999 ?-999 ? C1 MPD A 5 mGLN~A 32 43.66 -10.44 18.54 44.02 -9.97 17.73 44.56 -12.66 18.06 45.28 -12.22 17.16 43.38 -11.87 18.58 42.16 -12.19 17.75 2 0 16.84-999 ?-999 ?-999 ? C1 MPD A 5 mLEU^A 33 44.74 -13.85 18.63 44.11 -14.06 19.37 45.33 -15.56 16.99 44.19 -16.01 16.94 45.79 -14.75 18.18 46.20 -15.68 19.33 3 0 13.46-999 ?-999 ?-999 ? C1 MPD A 5 mALA^A 34 46.20 -15.72 15.99 47.08 -15.27 16.14 46.56 -17.83 14.77 46.01 -18.86 14.35 45.84 -16.49 14.79 46.12 -15.68 13.47 2 0 11.81-999 ?-999 ?-999 ? C1 MPD A 5 mLEU^A 35 47.81 -17.82 15.20 48.08 -16.98 15.67 49.92 -18.79 15.88 50.46 -17.69 16.00 48.68 -18.95 15.01 49.08 -18.98 13.54 3 0 8.62-999 ?-999 ?-999 ? C1 MPD A 5 mALA^A 36 50.39 -19.89 16.46 49.85 -20.72 16.33 52.40 -21.11 17.20 51.85 -22.20 17.33 51.60 -19.83 17.21 51.33 -19.38 18.65 2 0 6.97-999 ?-999 ?-999 ? C1 MPD A 5 mTYR^A 37 53.72 -20.96 17.08 54.02 -20.01 17.00 55.70 -21.94 18.15 56.20 -20.84 18.42 54.63 -22.09 17.06 55.28 -22.24 15.69 3 0 -5.24-999 ?-999 ?-999 ? C5 MPD A 5s mARG^A 38 56.06 -23.06 18.75 55.48 -23.84 18.55 58.39 -23.87 18.99 58.23 -24.90 18.32 57.21 -23.11 19.62 56.82 -23.76 20.95 2 0 6.21-999 ?-999 ?-999 ? C5 MPD A 5 mVAL^A 39 59.58 -23.35 19.18 59.57 -22.43 19.58 61.62 -24.11 20.12 62.20 -23.10 20.51 60.79 -24.08 18.84 61.56 -23.47 17.63 3 0 5.36-999 ?-999 ?-999 ? O4 MPD A 5 mILE~A 40 61.61 -25.26 20.79 61.12 -25.99 20.31 61.66 -24.49 23.13 60.54 -24.70 23.58 62.26 -25.45 22.09 63.82 -25.39 22.02 3 0 9.00-999 ?-999 ?-999 ? O4 MPD A 5 mARG~A 41 62.36 -23.42 23.51 63.26 -23.35 23.09 61.24 -21.17 23.80 60.54 -20.39 24.44 61.81 -22.44 24.46 62.88 -21.98 25.44 2 0 10.04-999 ?-999 ?-999 ? O4 MPD A 5 mASP^A 42 61.58 -20.95 22.55 62.11 -21.70 22.14 59.88 -19.92 21.14 59.46 -21.04 20.86 61.23 -19.74 21.83 62.32 -19.41 20.81 2 0 7.28-999 ?-999 ?-999 ? O4 MPD A 5 mMETA 43 59.20 -18.81 20.90 59.66 -17.97 21.20 57.79 -17.74 19.20 58.36 -16.65 19.30 57.90 -18.80 20.27 56.81 -18.56 21.30 2 0 6.42-999 ?-999 ?-999 ? O4 MPD A 5 mPHE^A 44 57.04 -18.09 18.17 56.72 -19.04 18.21 55.19 -17.11 17.02 54.50 -18.10 16.73 56.72 -17.21 17.07 57.28 -17.84 15.81 3 0 5.16-999 ?-999 ?-999 ? C1 MPD A 5 mVAL^A 45 54.66 -15.94 17.35 55.31 -15.19 17.48 52.67 -14.86 16.44 53.23 -13.79 16.22 53.22 -15.79 17.52 52.89 -15.28 18.92 3 0 7.37-999 ?-999 ?-999 ? C1 MPD A 5 mPHE^A 46 51.65 -15.32 15.74 51.43 -16.28 15.92 49.66 -14.02 15.41 48.79 -14.83 15.73 50.93 -14.48 14.78 50.56 -15.24 13.51 3 0 8.39-999 ?-999 ?-999 ? C1 MPD A 5 mTHR^A 47 49.53 -12.71 15.60 50.36 -12.17 15.45 47.57 -11.54 14.74 48.07 -11.66 13.62 48.25 -12.15 15.98 48.40 -11.15 17.11 2 0 12.14-999 ?-999 ?-999 ? C1 MPD A 5 mASN~A 48 46.41 -10.92 14.91 46.00 -11.02 15.82 46.47 -8.77 13.56 46.08 -8.08 12.63 45.84 -10.17 13.79 44.31 -10.09 13.89 2 0 14.85-999 ?-999 ?-999 ? C1 MPD A 5 mLYS~A 49 47.41 -8.37 14.40 47.65 -9.08 15.07 49.58 -7.07 14.23 50.19 -6.09 13.80 48.05 -7.04 14.36 47.74 -6.31 15.65 2 0 15.70-999 ?-999 ?-999 ? CM MPD A 5 mARG^A 50 50.20 -8.16 14.65 49.58 -8.90 14.92 52.16 -9.64 14.82 51.42 -10.55 15.16 51.66 -8.22 14.70 52.18 -7.43 15.93 2 0 12.81-999 ?-999 ?-999 ? CM MPD A 5 mLEU^A 51 53.45 -9.81 14.60 53.89 -9.08 14.07 54.71 -10.60 16.46 55.17 -9.46 16.66 54.15 -10.97 15.10 55.28 -11.37 14.19 3 0 9.57-999 ?-999 ?-999 ? CM MPD A 5 mILE^A 52 54.66 -11.55 17.39 54.08 -12.32 17.15 56.46 -12.57 18.62 56.17 -13.77 18.46 55.38 -11.48 18.65 54.46 -11.60 19.87 3 0 10.48-999 ?-999 ?-999 ? C1 MPD A 5 mLEU^A 53 57.72 -12.15 18.73 57.84 -11.16 18.80 59.32 -13.14 20.17 59.82 -12.15 20.70 58.81 -13.09 18.75 59.91 -12.69 17.76 3 0 8.80-999 ?-999 ?-999 ? O4 MPD A 5 mILE^A 54 59.14 -14.29 20.81 58.70 -14.99 20.24 60.82 -15.36 22.24 60.79 -16.56 21.96 59.55 -14.52 22.19 58.44 -15.23 22.98 3 0 9.80-999 ?-999 ?-999 ? O4 MPD A 5 mASP^A 55 61.94 -14.72 22.57 61.80 -13.75 22.78 63.69 -15.44 24.06 63.67 -14.44 24.77 63.24 -15.39 22.62 64.29 -14.63 21.78 2 0 10.01-999 ?-999 ?-999 ? O4 MPD A 5 mLYS^A 56 64.10 -16.63 24.49 64.00 -17.36 23.82 66.13 -17.19 25.74 66.53 -17.95 24.85 64.64 -16.81 25.84 63.85 -17.86 26.61 2 0 12.59-999 ?-999 ?-999 ? O4 MPD A 5 mGLN^A 57 66.93 -16.64 26.63 66.46 -16.01 27.26 68.79 -17.30 28.08 68.11 -16.98 29.05 68.35 -16.92 26.67 69.13 -15.70 26.19 2 0 14.92-999 ?-999 ?-999 ? O4 MPD A 5 mGLY~A 58 69.93 -17.96 28.16 70.32 -18.16 27.26 70.20 -19.77 29.69 69.29 -20.30 29.07 70.56 -18.34 29.41-999.99-999.99-999.99 1 0 18.09-999 ?-999 ?-999 ? O4 MPD A 5 mVAL~A 59 70.89 -20.41 30.63 71.62 -19.87 31.03 69.14 -21.91 31.53 68.43 -22.84 31.15 70.58 -21.78 31.01 71.59 -22.31 32.07 3 0 19.31-999 ?-999 ?-999 ? O4 MPD A 5 mTHR~A 60 68.71 -20.95 32.35 69.34 -20.19 32.47 66.33 -20.33 32.20 65.17 -20.39 32.54 67.41 -21.02 33.01 67.46 -20.43 34.47 2 0 19.66-999 ?-999 ?-999 ? O4 MPD A 5 mGLY~A 61 66.72 -19.68 31.10 67.71 -19.64 30.96 65.06 -17.90 30.80 63.92 -17.63 30.44 65.78 -19.10 30.21-999.99-999.99-999.99 1 0 16.54-999 ?-999 ?-999 ? O4 MPD A 5 mLYS~A 62 65.74 -17.15 31.67 66.69 -17.44 31.80 65.40 -14.68 31.67 64.78 -13.69 31.99 65.13 -16.02 32.37 65.57 -15.97 33.85 2 0 18.93-999 ?-999 ?-999 ? O4 MPD A 5 mLYS^A 63 66.35 -14.66 30.74 66.88 -15.50 30.68 65.59 -13.61 28.73 65.79 -14.40 27.82 66.58 -13.49 29.89 68.03 -13.44 29.39 2 0 17.97-999 ?-999 ?-999 ? O4 MPD A 5 mVAL^A 64 64.50 -12.84 28.78 64.52 -12.17 29.52 63.15 -11.71 27.08 63.12 -10.66 27.69 63.40 -13.00 27.82 62.09 -13.43 28.52 3 0 15.56-999 ?-999 ?-999 ? O4 MPD A 5 mSER^A 65 63.02 -11.78 25.76 63.26 -12.65 25.35 61.24 -10.93 24.27 61.00 -12.01 23.77 62.54 -10.64 25.00 63.59 -10.14 24.02 2 0 14.61-999 ?-999 ?-999 ? O4 MPD A 5 mTYR^A 66 60.39 -9.92 24.24 60.65 -9.15 24.82 59.36 -8.85 22.36 59.31 -7.66 22.69 59.19 -9.95 23.41 57.93 -9.66 24.24 3 0 13.93-999 ?-999 ?-999 ? O4 MPD A 5 mHIS^A 67 59.60 -9.26 21.13 59.68 -10.26 21.04 58.45 -8.36 19.21 58.06 -9.39 18.63 59.76 -8.36 20.01 60.94 -8.81 19.16 3 0 13.50-999 ?-999 ?-999 ? O4 MPD A 5 mSER^A 68 57.77 -7.22 19.20 58.16 -6.52 19.80 56.88 -6.46 17.01 57.51 -5.38 16.89 56.56 -7.04 18.38 55.56 -6.12 19.08 2 0 13.88-999 ?-999 ?-999 ? CM MPD A 5 mVAL^A 69 56.46 -7.19 15.97 56.06 -8.07 16.21 55.19 -6.54 14.01 54.59 -7.53 13.57 56.58 -6.72 14.60 57.41 -7.65 13.73 3 0 12.58-999 ?-999 ?-999 ? CM MPD A 5 mPRO^A 70 54.67 -5.30 14.02 55.20 -4.59 14.49 53.52 -5.42 11.90 54.59 -5.25 11.30 53.39 -5.07 13.37 53.13 -3.58 13.58 3 0 14.57-999 ?-999 ?-999 ? CM MPD A 5 mTYR~A 71 52.45 -5.92 11.31 51.64 -5.98 11.90 52.83 -5.17 9.03 53.50 -5.34 8.02 52.50 -6.34 9.93 51.19 -7.00 9.52 3 0 13.55-999 ?-999 ?-999 ? CM MPD A 5 mLYS~A 72 52.40 -3.98 9.42 51.92 -3.98 10.30 54.13 -2.39 8.52 54.51 -1.62 7.65 52.64 -2.77 8.60 51.77 -1.61 9.07 2 0 15.02-999 ?-999 ?-999 ? CM MPD D 3 mALA~A 73 54.96 -2.97 9.38 54.49 -3.57 10.03 57.13 -3.72 8.40 58.33 -3.56 8.12 56.42 -2.76 9.35 56.99 -2.93 10.75 2 0 11.72-999 ?-999 ?-999 ? CM MPD D 3 mILE^A 74 56.43 -4.75 7.95 55.49 -4.78 8.29 56.86 -5.16 5.65 55.77 -5.16 5.06 57.00 -5.74 7.05 56.30 -7.11 7.13 3 0 12.59-999 ?-999 ?-999 ? CM MPD D 3 mTHR^A 75 57.95 -4.65 5.11 58.78 -4.84 5.64 57.93 -4.82 2.64 57.46 -4.46 1.55 57.92 -3.90 3.86 59.10 -2.94 3.81 2 0 11.10-999 ?-999 ?-999 ? CM MPD D 3 mHIS^A 76 58.51 -5.99 2.81 58.96 -6.09 3.70 58.96 -8.34 2.45 59.45 -8.35 3.59 58.49 -7.04 1.80 59.27 -6.66 0.52 3 0 13.37-999 ?-999 ?-999 ? CM MPD D 3 mPHE^A 77 58.70 -9.44 1.76 58.28 -9.29 0.87 59.22 -11.74 1.20 58.78 -11.53 0.08 59.03 -10.74 2.31 57.97 -11.20 3.33 3 0 11.47-999 ?-999 ?-999 ? C5 MPD A 1 mGLU^A 78 59.89 -12.84 1.53 60.15 -12.89 2.50 60.17 -15.28 1.20 60.57 -15.46 2.35 60.21 -13.87 0.57 61.59 -13.59 -0.01 2 0 8.53-999 ?-999 ?-999 ? C5 MPD A 1 mVAL^A 79 59.67 -16.25 0.44 59.20 -15.93 -0.38 60.56 -18.37 -0.30 60.30 -18.19 -1.49 59.78 -17.66 0.79 58.42 -18.36 0.96 3 0 5.22-999 ?-999 ?-999 ? C5 MPD A 1 mGLU^A 80 61.53 -19.18 0.14 61.59 -19.21 1.14 62.18 -21.39 -0.32 62.31 -21.73 0.86 62.40 -19.95 -0.73 63.86 -19.56 -0.49 2 0 5.93-999 ?-999 ?-999 ? C5 MPD A 1 mTHR~A 81 61.83 -22.22 -1.30 61.83 -21.81 -2.21 62.76 -24.39 -0.71 63.84 -23.99 -1.12 61.48 -23.61 -1.03 60.70 -24.18 -2.24 2 0 -5.25-999 ?-999 ?-999 ? C5 MPD A 1s mALA~A 82 62.63 -25.47 0.06 61.71 -25.59 0.44 64.18 -27.11 -0.96 63.34 -27.50 -1.77 63.77 -26.37 0.32 63.42 -27.39 1.42 2 0 8.69-999 ?-999 ?-999 ? C5 MPD A 1 mGLY~A 83 65.47 -27.31 -1.14 66.06 -26.86 -0.46 65.80 -29.62 -2.07 65.64 -30.36 -3.04 65.96 -28.11 -2.26-999.99-999.99-999.99 1 0 11.48-999 ?-999 ?-999 ? C5 MPD A 1 mTHR~A 84 65.85 -30.07 -0.81 65.95 -29.35 -0.13 64.80 -31.72 0.69 64.41 -30.77 1.36 65.76 -31.50 -0.49 67.16 -32.09 -0.11 2 0 13.52-999 ?-999 ?-999 ? C5 MPD A 1 mPHE~A 85 64.42 -32.98 0.93 64.75 -33.65 0.27 64.29 -32.97 3.42 63.64 -32.63 4.40 63.58 -33.30 2.10 63.16 -34.77 2.09 3 0 14.01-999 ?-999 ?-999 ? C5 MPD A 1 mASP~A 86 65.61 -33.06 3.42 65.99 -33.32 2.53 66.47 -31.33 4.98 66.74 -30.99 6.12 66.43 -32.81 4.60 67.85 -33.36 4.36 2 0 15.64-999 ?-999 ?-999 ? O2 MPD A 5 mMETA 87 66.18 -30.44 4.03 65.95 -30.86 3.14 64.77 -28.43 4.41 63.81 -29.00 3.90 66.18 -28.99 4.27 66.89 -28.28 3.12 2 0 13.04-999 ?-999 ?-999 ? O2 MPD A 5 mASP~A 88 64.67 -27.27 5.06 65.54 -26.94 5.42 63.30 -25.34 4.35 64.33 -24.76 3.97 63.39 -26.57 5.24 63.25 -26.15 6.70 2 0 9.45-999 ?-999 ?-999 ? O2 MPD A 5 mALA^A 89 62.08 -24.94 4.02 61.35 -25.57 4.30 62.24 -22.54 4.24 62.23 -22.70 5.46 61.84 -23.67 3.31 60.37 -23.52 2.87 2 0 7.02-999 ?-999 ?-999 ? C5 MPD A 1 mGLU^A 90 62.58 -21.40 3.65 62.48 -21.40 2.65 62.16 -19.05 4.20 61.77 -18.76 3.08 63.08 -20.25 4.40 64.47 -19.89 3.90 2 0 8.22-999 ?-999 ?-999 ? O2 MPD A 5 mLEU^A 91 61.82 -18.38 5.30 62.13 -18.81 6.15 62.01 -15.98 5.59 62.70 -16.02 6.61 61.06 -17.13 5.25 59.89 -17.16 6.25 3 0 6.62-999 ?-999 ?-999 ? CM MPD A 5 mLYS^A 92 62.07 -14.98 4.70 61.58 -15.17 3.85 61.74 -12.63 5.11 60.82 -12.47 4.28 62.78 -13.74 4.94 63.69 -13.41 3.77 2 0 9.09-999 ?-999 ?-999 ? CM MPD A 5 mLEU^A 93 61.85 -11.88 6.20 62.60 -12.16 6.81 61.80 -9.49 6.55 62.73 -9.45 7.36 60.95 -10.73 6.47 60.18 -10.88 7.77 3 0 9.56-999 ?-999 ?-999 ? CM MPD A 5 mTRP^A 94 61.53 -8.51 5.70 60.82 -8.71 5.02 61.44 -6.31 6.66 60.26 -6.10 6.41 62.24 -7.24 5.81 62.49 -6.63 4.46 3 0 10.59-999 ?-999 ?-999 ? CM MPD D 3 mILE^A 95 62.07 -5.79 7.70 63.02 -6.09 7.78 61.94 -3.47 8.34 63.16 -3.23 8.23 61.43 -4.88 8.62 61.69 -5.29 10.04 3 0 9.12-999 ?-999 ?-999 ? CM MPD D 3 mSER~A 96 61.00 -2.54 8.21 60.07 -2.90 8.30 62.45 -0.64 8.86 62.35 -0.72 10.10 61.31 -1.14 7.96 60.08 -0.29 8.20 2 0 6.49-999 ?-999 ?-999 ? CM MPD D 3 mGLY~A 97 63.49 -0.11 8.23 63.43 -0.18 7.24 65.73 -0.45 9.29 66.81 -0.02 9.72 64.62 0.51 8.93-999.99-999.99-999.99 1 0 -3.52-999 ?-999 ?-999 ? CM MPD D 3s mGLN~A 98 65.47 -1.76 9.13 64.56 -1.96 8.78 66.99 -3.39 8.14 66.23 -3.95 7.35 66.45 -2.79 9.44 65.80 -3.83 10.33 2 0 5.83-999 ?-999 ?-999 ? CM MPD D 3 mLYS~A 99 68.29 -3.24 7.88 68.83 -2.94 8.67 68.79 -4.98 6.18 68.44 -5.33 5.06 68.83 -3.51 6.55 70.28 -3.02 6.38 2 0 6.27-999 ?-999 ?-999 ? CM MPD D 3 mASP~A 100 69.14 -5.82 7.14 69.43 -5.37 7.99 67.75 -7.87 7.36 67.19 -7.47 8.39 69.09 -7.27 6.94 70.22 -7.93 7.71 2 0 9.94-999 ?-999 ?-999 ? CM MPD D 3 mPRO~A 101 67.25 -8.85 6.59 67.81 -9.12 5.80 66.07 -10.37 8.11 67.13 -10.92 8.37 65.97 -9.45 6.91 65.66 -10.27 5.66 3 0 11.84-999 ?-999 ?-999 ? CM MPD D 3 mLEU^A 102 64.96 -10.53 8.83 64.25 -9.85 8.63 64.56 -12.87 9.00 63.64 -12.93 8.20 64.80 -11.59 9.81 63.63 -11.24 10.73 3 0 9.85-999 ?-999 ?-999 ? CM MPD A 5 mVAL^A 103 65.44 -13.86 9.16 66.14 -13.67 9.85 64.94 -16.26 9.34 65.53 -16.49 10.40 65.37 -15.10 8.40 66.70 -15.39 7.71 3 0 8.53-999 ?-999 ?-999 ? CM MPD A 5 mLYS^A 104 63.88 -16.94 8.96 63.50 -16.67 8.08 63.11 -19.28 8.99 62.62 -19.23 7.86 63.33 -18.01 9.81 62.04 -17.53 10.49 2 0 5.18-999 ?-999 ?-999 ? C3 MPD A 5 mGLU^A 105 63.56 -20.41 9.54 64.06 -20.29 10.40 61.88 -22.09 9.14 61.39 -22.02 10.28 63.31 -21.71 8.91 64.19 -22.82 9.51 2 0 -5.47-999 ?-999 ?-999 ? O2 MPD A 5s mLEU^A 106 61.20 -22.46 8.06 61.69 -22.38 7.20 59.94 -24.44 8.46 59.81 -25.28 7.56 59.85 -22.95 8.15 59.07 -22.65 6.86 3 0 -3.76-999 ?-999 ?-999 ? O2 MPD A 5s mLYS~A 107 60.17 -24.75 9.73 60.10 -23.96 10.35 59.36 -27.08 9.95 58.19 -26.69 9.89 60.50 -26.11 10.18 60.90 -26.12 11.65 2 0 5.53-999 ?-999 ?-999 ? O2 MPD A 5 mLYS~A 108 59.73 -28.35 9.79 60.72 -28.50 9.74 57.82 -29.38 10.93 58.27 -29.21 12.07 58.74 -29.43 9.70 59.42 -30.80 9.55 2 0 8.38-999 ?-999 ?-999 ? C5 MPD A 5 mGLY~A 109 56.53 -29.47 10.66 56.32 -29.76 9.73 54.82 -27.83 11.46 53.76 -27.60 12.07 55.52 -29.18 11.65-999.99-999.99-999.99 1 0 8.03-999 ?-999 ?-999 ? C5 MPD A 5 mTHR~A 110 55.38 -26.92 10.67 56.26 -27.19 10.27 53.74 -25.76 9.25 53.93 -26.60 8.36 54.71 -25.63 10.44 55.70 -24.44 10.22 2 0 -5.81-999 ?-999 ?-999 ? O2 MPD A 5s mASP~A 111 52.68 -24.97 9.27 52.53 -24.49 10.13 52.45 -23.80 7.18 52.21 -22.59 7.30 51.81 -24.84 8.10 50.41 -24.39 8.52 2 0 8.05-999 ?-999 ?-999 ? O2 MPD A 5 mVAL~A 112 53.30 -24.28 6.28 53.33 -25.27 6.22 53.20 -22.46 4.62 53.41 -21.26 4.55 54.10 -23.37 5.46 55.10 -24.15 4.60 3 0 6.05-999 ?-999 ?-999 ? O4 MPD A 1 mVAL~A 113 52.18 -23.05 4.00 52.15 -24.04 4.12 50.33 -21.37 4.10 50.05 -20.23 3.75 51.20 -22.28 3.21 50.32 -23.21 2.33 3 0 5.06-999 ?-999 ?-999 ? O4 MPD A 1 mGLY~A 114 49.93 -21.86 5.27 50.24 -22.80 5.44 49.83 -19.87 6.80 49.29 -18.77 6.91 49.10 -21.07 6.21-999.99-999.99-999.99 1 0 8.84-999 ?-999 ?-999 ? O4 MPD A 1 mILE~A 115 51.09 -20.09 7.16 51.35 -21.06 7.16 51.97 -17.93 6.45 51.77 -16.77 6.71 51.98 -19.01 7.53 53.42 -19.56 7.80 3 0 6.97-999 ?-999 ?-999 ? CM MPD A 5 mGLN~A 116 52.19 -18.33 5.21 52.27 -19.32 5.10 50.94 -16.65 3.91 50.91 -15.45 3.58 52.28 -17.36 4.13 52.71 -18.05 2.85 2 0 -7.44-999 ?-999 ?-999 ? O4 MPD A 1s mLYS~A 117 49.85 -17.40 4.06 50.04 -18.35 4.31 48.18 -15.86 4.94 47.61 -14.81 4.66 48.50 -16.88 3.86 47.47 -18.01 3.88 2 0 9.49-999 ?-999 ?-999 ? O4 MPD A 1 mTHR~A 118 48.56 -16.17 6.18 48.97 -17.08 6.26 49.14 -13.95 7.12 48.60 -12.86 7.36 48.39 -15.25 7.31 48.86 -15.89 8.63 2 0 10.87-999 ?-999 ?-999 ? CM MPD A 5 mILE~A 119 50.39 -14.04 6.66 50.73 -14.97 6.51 50.49 -12.00 5.32 50.40 -10.77 5.40 51.15 -12.82 6.40 52.65 -13.13 6.05 3 0 10.12-999 ?-999 ?-999 ? CM MPD A 5 mALA~A 120 50.01 -12.67 4.28 50.16 -13.66 4.30 48.02 -11.37 3.73 47.70 -10.23 3.39 49.33 -11.98 3.22 49.05 -12.95 2.06 2 0 12.31-999 ?-999 ?-999 ? C4 MPD A 1 mASN~A 121 47.24 -12.14 4.50 47.58 -13.07 4.65 46.15 -10.38 5.92 45.33 -9.45 5.87 45.97 -11.62 5.08 45.23 -12.70 5.91 2 0 14.94-999 ?-999 ?-999 ? O2 MPD A 1 mPHE~A 122 47.21 -10.34 6.71 47.85 -11.09 6.59 48.35 -8.17 7.20 48.30 -7.05 7.70 47.37 -9.23 7.67 47.76 -9.76 9.04 3 0 14.62-999 ?-999 ?-999 ? CM MPD A 5 mSER~A 123 49.21 -8.45 6.24 49.11 -9.35 5.80 50.05 -6.74 4.54 50.79 -5.78 4.26 50.23 -7.47 5.89 51.65 -8.06 6.02 2 0 14.56-999 ?-999 ?-999 ? CM MPD A 5 mLEU~A 124 49.08 -7.16 3.73 48.47 -7.84 4.14 47.78 -5.70 2.20 46.71 -6.00 2.76 48.96 -6.65 2.35 48.77 -7.80 1.35 3 0 16.60-999 ?-999 ?-999 ? C1 MPD A 1 mALA~B 12 44.30 4.18 37.84 43.77 3.45 38.26 46.20 5.82 38.17 45.93 6.14 39.33 45.11 5.29 37.21 44.19 6.45 36.71 2 0 28.09-999 ?-999 ?-999 ? CL CL B 125 mGLU~B 13 47.43 5.90 37.68 47.50 5.66 36.71 48.47 7.76 38.97 48.81 8.11 40.11 48.58 6.30 38.51 49.88 6.12 37.71 2 0 26.37-999 ?-999 ?-999 ? CL CL B 125 mVAL~B 14 48.00 8.59 38.06 47.58 8.14 37.27 46.71 10.62 37.88 45.86 10.02 37.21 48.09 10.02 38.19 49.22 10.58 37.26 3 0 26.44-999 ?-999 ?-999 ? CL CL B 125 mASN~B 15 46.49 11.81 38.41 47.23 12.15 38.99 45.35 13.17 36.74 46.05 14.15 36.49 45.29 12.55 38.15 45.13 13.62 39.22 2 0 28.68-999 ?-999 ?-999 ? CL CL B 125 mLEU~B 16 44.62 12.57 35.81 44.03 11.84 36.13 44.10 14.36 34.16 44.58 15.06 33.28 44.71 12.99 34.42 44.09 11.93 33.50 3 0 26.92-999 ?-999 ?-999 ? CL CL B 125 mASP~B 17 43.08 14.75 34.92 42.73 14.06 35.55 43.58 17.17 35.15 43.74 18.15 34.41 42.53 16.11 34.80 41.26 16.29 35.65 2 0 29.55-999 ?-999 ?-999 ? CL CL B 125 mGLU~B 18 44.30 16.97 36.24 43.97 16.19 36.78 46.53 17.81 35.55 47.02 18.86 35.13 45.46 17.82 36.61 46.11 17.34 37.91 2 0 28.82-999 ?-999 ?-999 ? CL CL B 125 mLEU~B 19 46.92 16.61 35.13 46.46 15.83 35.55 47.58 17.20 32.82 48.42 17.85 32.20 47.97 16.48 34.12 48.30 15.01 33.86 3 0 25.06-999 ?-999 ?-999 ? CL CL B 125 mALA~B 20 46.32 17.09 32.42 45.74 16.54 33.03 45.97 19.25 31.31 46.33 19.92 30.34 45.84 17.74 31.20 44.40 17.31 30.89 2 0 25.58-999 ?-999 ?-999 ? CL CL B 125 mGLN~B 21 45.68 19.80 32.49 45.35 19.17 33.19 47.34 21.62 32.62 47.68 22.65 32.05 45.85 21.24 32.68 45.23 21.71 33.99 2 0 26.00-999 ?-999 ?-999 ? CM MPD C 2 mGLU~B 22 48.22 20.79 33.18 47.80 19.99 33.61 50.29 21.00 31.76 51.11 21.86 31.42 49.66 21.06 33.15 50.39 20.09 34.07 2 0 23.80-999 ?-999 ?-999 ? CM MPD C 2 mLEU~B 23 49.94 19.96 30.99 49.30 19.33 31.43 49.73 20.57 28.55 50.31 20.78 27.48 50.45 19.76 29.65 50.41 18.28 29.26 3 0 21.44-999 ?-999 ?-999 ? CM MPD C 2 mGLY~B 24 48.49 20.96 28.80 48.17 20.71 29.71 48.41 22.70 26.94 48.22 22.73 25.73 47.68 21.69 27.81-999.99-999.99-999.99 1 0 21.65-999 ?-999 ?-999 ? CM MPD C 2 mPRO~B 25 49.21 23.58 27.54 49.26 23.51 28.54 50.83 23.98 25.58 51.04 24.66 24.57 49.95 24.55 26.71 50.79 25.31 27.73 3 0 18.44-999 ?-999 ?-999 ? CM MPD C 2 mILE~B 26 51.31 22.75 25.71 51.06 22.29 26.56 51.43 21.04 23.85 52.06 20.37 23.03 52.14 22.15 24.65 53.51 21.67 25.20 3 0 16.39-999 ?-999 ?-999 ? CM MPD C 2 mMETB 27 50.12 20.88 24.08 49.76 21.49 24.79 48.52 20.54 22.24 48.25 21.74 22.25 49.28 19.91 23.38 48.29 19.27 24.32 2 0 19.05-999 ?-999 ?-999 ? CM MPD C 2 mGLY~B 28 48.21 19.72 21.24 48.56 18.79 21.35 45.99 20.46 20.49 45.46 19.91 21.46 47.41 20.15 20.10-999.99-999.99-999.99 1 0 19.58-999 ?-999 ?-999 ? CM MPD C 2 mASP~B 29 45.37 21.35 19.71 45.94 21.71 18.97 43.01 20.58 19.96 41.99 20.65 20.62 43.98 21.74 19.94 43.47 22.70 18.86 2 0 22.06-999 ?-999 ?-999 ? CM MPD C 2 mASN~B 30 43.25 19.54 19.17 44.05 19.66 18.59 43.12 17.11 19.77 42.83 15.95 19.40 42.39 18.35 19.20 41.78 18.09 17.81 2 0 24.68-999 ?-999 ?-999 ? CM MPD C 2 mGLU~B 31 44.08 17.37 20.66 44.23 18.35 20.81 44.28 16.17 22.75 44.00 17.16 23.39 44.82 16.32 21.35 46.32 16.65 21.42 2 0 23.14-999 ?-999 ?-999 ? CL CL B 125 mGLN~B 32 44.15 14.93 23.22 44.36 14.19 22.58 44.53 13.61 25.23 45.01 12.71 24.54 43.74 14.71 24.58 42.22 14.48 24.67 2 0 24.18-999 ?-999 ?-999 ? CL CL B 125 mLEU^B 33 44.70 13.70 26.55 44.29 14.51 26.96 44.64 11.42 27.38 43.44 11.50 27.56 45.44 12.69 27.30 45.75 13.15 28.75 3 0 22.92-999 ?-999 ?-999 ? CL CL B 125 mALA^B 34 45.30 10.27 27.30 46.27 10.35 27.09 45.03 8.34 28.83 44.18 8.10 29.70 44.61 8.99 27.50 44.86 8.06 26.36 2 0 23.38-999 ?-999 ?-999 ? CL CL B 125 mLEU^B 35 46.34 8.10 29.01 46.90 8.45 28.26 48.29 7.95 30.50 48.97 8.43 29.62 46.89 7.41 30.19 47.04 5.92 29.90 3 0 22.46-999 ?-999 ?-999 ? CL CL B 125 mALA^B 36 48.74 7.84 31.74 48.06 7.52 32.39 50.64 7.16 33.08 49.85 6.57 33.83 50.14 8.19 32.09 50.23 9.63 32.66 2 0 20.78-999 ?-999 ?-999 ? CL CL B 125 mTYR^B 37 51.94 6.90 33.06 52.44 7.43 32.37 53.85 6.62 34.53 54.63 7.23 33.79 52.60 5.96 33.94 53.05 4.73 33.16 3 0 20.36-999 ?-999 ?-999 ? CL CL B 125 mARG^B 38 54.02 6.49 35.84 53.22 6.15 36.33 56.34 5.77 36.26 56.07 4.57 36.35 55.28 6.84 36.48 55.08 7.10 37.96 2 0 20.60-999 ?-999 ?-999 ? CL CL B 125 mVAL^B 39 57.53 6.23 35.92 57.55 7.22 35.80 59.75 5.98 36.66 60.64 6.74 36.25 58.70 5.41 35.72 59.18 5.39 34.24 3 0 18.45-999 ?-999 ?-999 ? CL CL B 125 mILE~B 40 59.63 5.58 37.92 59.03 4.78 38.02 59.93 7.70 39.02 58.75 8.00 39.11 60.29 6.22 39.06 61.80 5.89 39.14 3 0 20.86-999 ?-999 ?-999 ? CL CL B 125 mARG~B 41 60.91 8.60 38.81 61.81 8.18 38.74 60.29 10.52 37.29 59.87 11.65 37.11 60.68 10.05 38.70 61.98 10.76 39.10 2 0 20.34-999 ?-999 ?-999 ? CL CL B 125 mASP^B 42 60.51 9.67 36.30 60.96 8.82 36.57 58.65 9.58 34.68 57.95 8.98 35.54 60.11 9.96 34.94 61.07 9.29 33.94 2 0 16.98-999 ?-999 ?-999 ? CL CL B 125 mMETB 43 58.16 9.96 33.51 58.82 10.44 32.93 56.67 9.32 31.70 57.37 9.89 30.86 56.79 9.68 33.15 55.93 10.90 33.43 2 0 16.97-999 ?-999 ?-999 ? CL CL B 125 mPHE^B 44 55.74 8.40 31.43 55.39 7.94 32.24 53.85 8.63 29.97 52.97 8.19 30.69 55.27 8.08 30.08 55.17 6.57 29.90 3 0 15.58-999 ?-999 ?-999 ? CL CL B 125 mVAL^B 45 53.64 9.61 29.10 54.45 9.90 28.60 51.75 9.79 27.54 52.34 10.11 26.50 52.31 10.19 28.91 52.33 11.71 29.02 3 0 17.23-999 ?-999 ?-999 ? CL CL B 125 mPHE^B 46 50.62 9.10 27.54 50.25 8.94 28.46 48.78 9.49 25.95 47.79 9.53 26.69 49.98 8.62 26.30 49.51 7.15 26.46 3 0 17.94-999 ?-999 ?-999 ? CL CL B 125 mTHR^B 47 48.86 10.19 24.83 49.73 10.09 24.35 47.07 10.24 23.23 47.39 9.09 23.00 47.76 11.02 24.34 48.25 12.44 23.86 2 0 19.56-999 ?-999 ?-999 ? CL CL B 125 mASN~B 48 46.12 10.86 22.55 45.88 11.77 22.89 46.40 10.26 20.13 46.10 9.61 19.14 45.49 10.25 21.39 44.06 10.83 21.12 2 0 21.18-999 ?-999 ?-999 ? CL CL B 125 mLYS~B 49 47.53 10.95 20.21 47.70 11.35 21.11 49.91 10.69 19.31 50.62 10.34 18.36 48.45 11.10 19.07 48.42 12.55 18.61 2 0 18.23-999 ?-999 ?-999 ? CL CL B 125 mARG^B 50 50.40 10.73 20.54 49.73 10.96 21.25 52.07 9.97 22.14 51.27 10.19 23.06 51.81 10.46 20.75 52.65 11.76 20.51 2 0 14.88-999 ?-999 ?-999 ? CL CL B 125 mLEU^B 51 53.23 9.33 22.30 53.67 9.05 21.44 54.74 10.23 23.90 55.63 10.52 23.10 53.79 9.07 23.60 54.55 7.75 23.59 3 0 13.43-999 ?-999 ?-999 ? CL CL B 125 mILE^B 52 54.57 10.86 25.06 53.73 10.61 25.55 56.30 11.21 26.73 55.71 10.80 27.74 55.53 11.83 25.56 54.84 13.16 26.02 3 0 13.07-999 ?-999 ?-999 ? CL CL B 125 mLEU^B 53 57.61 11.10 26.56 57.94 11.35 25.65 59.01 11.90 28.35 59.72 12.73 27.74 58.48 10.65 27.63 59.63 9.81 27.08 3 0 11.78-999 ?-999 ?-999 ? CL CL B 125 mILE^B 54 58.63 12.05 29.63 58.04 11.32 29.96 60.16 12.68 31.37 59.90 11.88 32.24 59.08 13.19 30.44 57.92 13.85 31.24 3 0 14.21-999 ?-999 ?-999 ? CL CL B 125 mASP^B 55 61.39 13.12 31.14 61.44 13.83 30.44 63.22 13.75 32.57 63.42 14.82 32.01 62.55 12.61 31.83 63.56 12.01 30.84 2 0 13.80-999 ?-999 ?-999 ? CL CL B 125 mLYS^B 56 63.57 13.50 33.83 63.28 12.60 34.17 65.72 13.94 34.95 65.93 12.74 35.14 64.31 14.45 34.65 63.54 14.73 35.92 2 0 16.65-999 ?-999 ?-999 ? CL CL B 125 mGLN~B 57 66.69 14.86 34.97 66.37 15.79 34.81 68.64 15.34 36.36 68.26 16.49 36.57 68.08 14.52 35.20 68.89 14.78 33.93 2 0 17.12-999 ?-999 ?-999 ? CL CL B 125 mGLY~B 58 69.54 14.72 37.13 69.69 13.76 36.88 69.51 15.16 39.54 68.36 14.76 39.54 70.24 15.39 38.22-999.99-999.99-999.99 1 0 20.53-999 ?-999 ?-999 ? CL CL B 125 mVAL~B 59 70.17 15.42 40.66 71.10 15.78 40.53 68.34 16.09 42.16 67.43 15.72 42.90 69.53 15.19 41.95 70.51 15.31 43.14 3 0 23.86-999 ?-999 ?-999 ? CL CL B 125 mTHR~B 60 68.32 17.27 41.53 69.12 17.44 40.95 66.11 17.94 40.69 64.97 18.36 40.89 67.19 18.20 41.69 67.60 19.71 41.54 2 0 24.46-999 ?-999 ?-999 ? CL CL B 125 mGLY~B 61 66.46 17.27 39.59 67.40 16.92 39.59 65.22 18.36 37.76 64.13 18.44 37.15 65.56 17.08 38.49-999.99-999.99-999.99 1 0 21.09-999 ?-999 ?-999 ? CL CL B 125 mLYS~B 62 66.13 19.33 37.78 66.97 19.10 38.27 65.99 20.53 35.64 65.36 21.30 34.93 65.89 20.62 37.16 66.84 21.71 37.71 2 0 21.64-999 ?-999 ?-999 ? CL CL B 125 mLYS^B 63 66.79 19.59 35.15 67.25 19.04 35.85 65.87 18.41 33.18 65.89 17.25 33.52 66.95 19.40 33.70 68.36 18.87 33.40 2 0 18.11-999 ?-999 ?-999 ? CL CL B 125 mVAL^B 64 64.92 18.92 32.40 65.08 19.86 32.10 63.66 18.07 30.51 63.84 19.08 29.83 63.75 18.14 32.02 62.46 18.79 32.54 3 0 16.25-999 ?-999 ?-999 ? CL CL B 125 mSER^B 65 63.38 16.88 30.00 63.35 16.14 30.68 61.71 16.12 28.37 61.26 15.24 29.13 63.13 16.65 28.58 64.15 15.66 28.03 2 0 12.85-999 ?-999 ?-999 ? CL CL B 125 mTYR^B 66 61.03 16.67 27.35 61.47 17.48 26.98 60.03 15.64 25.41 60.18 16.43 24.47 59.77 16.16 26.83 58.69 17.28 26.75 3 0 12.71-999 ?-999 ?-999 ? CL CL B 125 mHIS^B 67 60.03 14.31 25.25 59.77 13.81 26.08 59.08 13.04 23.48 58.51 12.16 24.11 60.36 13.66 24.00 61.44 12.58 24.21 3 0 9.32-999 ?-999 ?-999 ? CL CL B 125 mSER^B 68 58.62 13.56 22.35 59.21 14.29 22.00 57.62 12.12 20.57 58.39 12.38 19.64 57.37 13.12 21.70 56.59 14.32 21.18 2 0 10.53-999 ?-999 ?-999 ? CL CL B 125 mVAL^B 69 56.96 10.97 20.67 56.45 10.87 21.52 55.56 9.70 19.16 54.80 9.01 19.84 56.99 9.95 19.63 57.62 8.62 20.15 3 0 9.62-999 ?-999 ?-999 ? CL CL B 125 mPRO^B 70 55.18 10.27 18.00 55.88 10.84 17.58 53.68 8.58 17.11 54.62 7.94 16.60 53.85 10.05 17.42 53.88 10.87 16.12 3 0 12.87-999 ?-999 ?-999 ? CL CL B 125 mTYR~B 71 52.52 8.05 17.41 51.85 8.70 17.77 52.46 6.17 15.79 52.94 5.07 15.55 52.26 6.63 17.23 50.85 6.28 17.66 3 0 14.49-999 ?-999 ?-999 ? CL CL B 125 mLYS~B 72 52.12 7.02 14.84 51.74 7.88 15.19 53.77 6.55 13.01 54.04 5.97 11.97 52.28 6.74 13.41 51.60 7.81 12.53 2 0 15.46-999 ?-999 ?-999 ? CL CL B 125 mALA~B 73 54.70 7.00 13.85 54.33 7.43 14.68 56.78 5.64 14.19 57.92 5.35 13.86 56.12 6.88 13.60 56.85 8.14 14.08 2 0 11.92-999 ?-999 ?-999 ? CL CL B 125 mILE^B 74 56.06 4.89 15.04 55.14 5.23 15.21 56.53 2.57 14.64 55.44 2.24 14.16 56.61 3.69 15.65 55.87 3.30 16.96 3 0 11.55-999 ?-999 ?-999 ? CL CL B 125 mTHR^B 75 57.67 1.98 14.30 58.48 2.33 14.76 57.56 -0.47 13.98 56.73 -1.29 13.61 57.66 0.89 13.31 58.89 0.93 12.39 2 0 10.78-999 ?-999 ?-999 ? O2 MPD D 3 mHIS^B 76 58.42 -0.72 14.96 59.11 -0.01 15.09 58.85 -1.67 17.16 59.36 -0.58 17.41 58.33 -1.95 15.76 58.99 -3.15 15.03 3 0 12.44-999 ?-999 ?-999 ? O2 MPD D 3 mPHE^B 77 58.65 -2.60 18.09 58.18 -3.42 17.77 59.36 -3.72 20.19 58.88 -4.76 19.81 59.10 -2.42 19.46 58.10 -1.58 20.26 3 0 13.15-999 ?-999 ?-999 ? CL CL B 125 mGLU^B 78 60.09 -3.61 21.28 60.33 -2.67 21.52 60.65 -4.41 23.51 61.04 -3.30 23.87 60.52 -4.76 22.04 61.86 -5.24 21.49 2 0 14.76-999 ?-999 ?-999 ? CL CL B 125 mVAL^B 79 60.27 -5.36 24.36 59.78 -6.12 23.92 61.31 -6.54 26.15 60.95 -7.65 25.77 60.52 -5.30 25.77 59.22 -5.22 26.61 3 0 16.34-999 ?-999 ?-999 ? CL CL B 125 mGLU^B 80 62.38 -6.33 26.89 62.52 -5.38 27.16 63.54 -7.22 28.77 63.57 -6.09 29.28 63.28 -7.38 27.28 64.57 -7.23 26.49 2 0 18.04-999 ?-999 ?-999 ? CL CL B 125 mTHR^B 81 63.72 -8.34 29.46 63.51 -9.18 28.95 65.59 -7.70 30.95 66.40 -7.78 30.02 64.18 -8.31 30.86 64.24 -9.69 31.46 2 0 20.52-999 ?-999 ?-999 ? CL CL B 125 mALA^B 82 65.90 -7.08 32.09 65.18 -7.13 32.79 67.54 -6.39 33.75 66.72 -6.75 34.59 67.18 -6.40 32.28 67.13 -4.96 31.76 2 0 19.77-999 ?-999 ?-999 ? CL CL B 125 mGLY~B 83 68.78 -5.99 34.02 69.35 -5.84 33.21 69.61 -7.08 36.05 69.55 -8.18 35.47 69.27 -5.79 35.35-999.99-999.99-999.99 1 0 21.66-999 ?-999 ?-999 ? CL CL B 125 mTHR~B 84 69.98 -6.91 37.31 70.03 -5.96 37.60 69.09 -8.95 38.35 67.96 -8.50 38.69 70.28 -8.02 38.20 70.62 -7.52 39.60 2 0 25.38-999 ?-999 ?-999 ? CL CL B 125 mPHE~B 85 69.34 -10.23 38.06 70.30 -10.40 37.81 67.06 -10.98 37.24 65.98 -11.47 37.52 68.33 -11.29 38.10 67.99 -11.63 39.56 3 0 26.49-999 ?-999 ?-999 ? O4 MPD A 5 mASP~B 86 67.23 -10.19 36.18 68.15 -9.80 36.11 64.88 -9.32 35.85 63.78 -9.60 35.40 66.14 -9.92 35.22 65.78 -11.20 34.45 2 0 23.93-999 ?-999 ?-999 ? O4 MPD A 5 mMETB 87 65.04 -8.50 36.88 66.00 -8.32 37.12 63.44 -6.59 36.99 62.34 -6.12 37.26 63.90 -7.91 37.60 64.32 -7.61 39.05 2 0 24.71-999 ?-999 ?-999 ? CL CL B 125 mASP^B 88 64.32 -5.96 36.21 65.21 -6.42 36.17 63.58 -5.08 34.05 63.52 -6.26 33.69 63.99 -4.73 35.48 65.19 -3.79 35.50 2 0 21.05-999 ?-999 ?-999 ? CL CL B 125 mALA^B 89 63.26 -4.06 33.25 63.27 -3.17 33.70 63.51 -3.11 31.03 63.87 -2.06 31.56 62.93 -4.25 31.84 61.42 -4.33 31.62 2 0 18.23-999 ?-999 ?-999 ? CL CL B 125 mGLU^B 90 63.64 -3.34 29.74 63.39 -4.26 29.46 63.15 -2.30 27.67 62.82 -3.35 27.08 64.12 -2.33 28.83 65.50 -2.71 28.33 2 0 14.61-999 ?-999 ?-999 ? CL CL B 125 mLEU^B 91 62.65 -1.11 27.38 62.93 -0.40 28.02 62.63 -0.30 25.11 63.40 0.63 25.35 61.78 -0.90 26.22 60.63 0.04 26.57 3 0 12.58-999 ?-999 ?-999 ? CL CL B 125 mLYS^B 92 62.47 -0.87 23.91 61.94 -1.71 23.94 61.90 0.02 21.70 61.09 -0.81 21.34 63.01 -0.34 22.67 63.91 -1.36 21.97 2 0 10.05-999 ?-999 ?-999 ? CL CL B 125 mLEU^B 93 61.90 1.27 21.25 62.60 1.85 21.67 61.78 2.12 19.03 62.65 2.97 19.10 60.98 1.75 20.26 60.22 2.96 20.76 3 0 8.74-999 ?-999 ?-999 ? CL CL B 125 mTRP^B 94 61.53 1.44 17.93 60.89 0.68 18.07 61.19 2.74 15.95 59.97 2.66 16.08 62.12 1.77 16.65 62.34 0.55 15.79 3 0 8.40-999 ?-999 ?-999 ? CL CL B 125 mILE^B 95 61.78 3.68 15.23 62.76 3.54 15.09 61.33 4.93 13.23 62.45 4.73 12.75 61.08 4.80 14.71 61.50 6.09 15.47 3 0 7.96-999 ?-999 ?-999 ? CL CL B 125 mSER~B 96 60.27 5.26 12.51 59.44 5.39 13.05 61.52 6.28 10.65 61.78 7.32 11.25 60.33 5.41 11.07 59.02 6.00 10.56 2 0 7.43-999 ?-999 ?-999 ? O2 MPD D 3 mGLY~B 97 62.31 5.78 9.70 62.08 4.84 9.44 64.73 6.56 9.84 65.64 7.29 9.44 63.41 6.55 9.11-999.99-999.99-999.99 1 0 4.86-999 ?-999 ?-999 ? O2 MPD D 3 mGLN~B 98 64.86 5.77 10.90 64.01 5.32 11.19 66.35 4.14 12.05 65.42 3.41 12.36 66.12 5.59 11.59 66.26 6.56 12.77 2 0 3.70-999 ?-999 ?-999 ? O2 MPD D 3s mLYS~B 99 67.62 3.78 12.08 68.25 4.53 11.89 68.00 2.10 13.85 67.52 1.03 14.21 68.08 2.43 12.35 69.53 2.28 11.82 2 0 -3.86-999 ?-999 ?-999 ? O2 MPD D 3s mASP~B 100 68.42 3.04 14.70 68.60 3.93 14.28 67.31 3.10 16.89 66.66 4.09 16.61 68.58 2.78 16.12 69.74 3.62 16.69 2 0 6.82-999 ?-999 ?-999 ? CL CL B 125 mPRO~B 101 66.95 2.25 17.87 67.56 1.47 18.01 65.95 3.52 19.74 67.08 3.75 20.20 65.76 2.47 18.65 65.51 1.09 19.27 3 0 6.07-999 ?-999 ?-999 ? CL CL B 125 mLEU^B 102 64.85 4.15 20.15 64.09 4.10 19.51 64.68 3.76 22.53 63.78 2.93 22.51 64.78 4.83 21.43 63.60 5.78 21.48 3 0 4.56-999 ?-999 ?-999 ? CL CL B 125 mVAL^B 103 65.63 3.79 23.47 66.26 4.55 23.36 65.38 3.45 25.86 65.92 4.50 26.18 65.73 2.80 24.55 67.16 2.21 24.64 3 0 7.78-999 ?-999 ?-999 ? CL CL B 125 mLYS^B 104 64.47 2.86 26.62 64.05 2.06 26.20 64.20 2.23 28.96 63.56 1.20 28.76 64.14 3.37 27.96 62.75 3.99 27.92 2 0 10.34-999 ?-999 ?-999 ? CL CL B 125 mGLU^B 105 65.00 2.42 30.00 65.53 3.26 29.95 63.87 1.58 32.02 63.53 2.68 32.45 65.10 1.47 31.12 66.39 1.74 31.93 2 0 13.83-999 ?-999 ?-999 ? CL CL B 125 mLEU^B 106 63.19 0.47 32.29 63.56 -0.36 31.86 62.28 -0.37 34.41 62.20 -1.60 34.39 62.00 0.47 33.15 60.78 -0.09 32.42 3 0 16.63-999 ?-999 ?-999 ? CL CL B 125 mLYS~B 107 62.65 0.31 35.49 62.61 1.31 35.39 61.87 -0.95 37.44 60.77 -0.45 37.30 63.06 -0.37 36.71 63.81 0.60 37.62 2 0 19.84-999 ?-999 ?-999 ? CL CL B 125 mLYS~B 108 62.12 -2.00 38.23 63.09 -2.24 38.27 60.21 -1.77 39.81 60.72 -0.83 40.41 61.07 -2.72 38.98 61.72 -3.79 39.86 2 0 23.30-999 ?-999 ?-999 ? CL CL B 125 mGLY~B 109 58.90 -2.01 39.84 58.64 -2.90 39.48 57.16 -0.34 39.24 56.01 0.02 39.44 57.96 -1.01 40.35-999.99-999.99-999.99 1 0 24.64-999 ?-999 ?-999 ? CL CL B 125 mTHR~B 110 57.78 -0.19 38.06 58.73 -0.48 38.05 56.01 -0.63 36.44 56.21 -1.82 36.56 57.08 0.37 36.91 58.08 0.65 35.76 2 0 21.57-999 ?-999 ?-999 ? CL CL B 125 mASP~B 111 54.90 -0.14 35.92 54.83 0.86 35.95 54.27 -1.35 33.91 53.74 -0.80 32.96 53.87 -1.01 35.35 52.49 -0.34 35.40 2 0 22.52-999 ?-999 ?-999 ? CL CL B 125 mVAL~B 112 55.20 -2.28 33.78 55.47 -2.71 34.64 54.71 -3.34 31.65 54.60 -3.07 30.45 55.78 -2.66 32.50 56.99 -3.64 32.69 3 0 20.33-999 ?-999 ?-999 ? CL CL B 125 mVAL~B 113 53.90 -4.20 32.28 54.12 -4.34 33.25 51.79 -3.84 31.02 51.41 -3.93 29.88 52.79 -4.87 31.58 52.08 -5.96 32.45 3 0 22.73-999 ?-999 ?-999 ? CL CL B 125 mGLY~B 114 51.37 -2.87 31.83 51.75 -2.90 32.75 50.97 -1.04 30.20 50.24 -0.73 29.22 50.44 -1.86 31.37-999.99-999.99-999.99 1 0 22.59-999 ?-999 ?-999 ? CL CL B 125 mILE~B 115 52.23 -0.64 30.31 52.70 -0.93 31.14 52.83 -0.61 27.95 52.51 -0.06 26.90 52.85 0.15 29.29 54.31 0.52 29.69 3 0 18.85-999 ?-999 ?-999 ? CL CL B 125 mGLN~B 116 53.13 -1.90 28.01 53.37 -2.21 28.93 51.74 -2.84 26.21 51.62 -2.73 25.00 53.09 -2.76 26.83 53.50 -4.19 27.18 2 0 19.04-999 ?-999 ?-999 ? CL CL B 125 mLYS~B 117 50.72 -3.06 27.03 50.97 -3.20 27.99 48.95 -1.77 25.85 48.29 -1.75 24.83 49.34 -3.10 26.51 48.36 -3.43 27.64 2 0 21.91-999 ?-999 ?-999 ? CL CL B 125 mTHR~B 118 49.37 -0.67 26.45 49.97 -0.82 27.23 49.64 0.94 24.64 49.00 1.42 23.71 48.95 0.64 25.96 49.17 1.71 27.03 2 0 20.34-999 ?-999 ?-999 ? CL CL B 125 mILE~B 119 50.93 0.60 24.53 51.34 0.28 25.38 50.92 -0.10 22.16 50.72 0.40 21.05 51.64 0.71 23.25 53.13 0.30 23.37 3 0 17.21-999 ?-999 ?-999 ? CL CL B 125 mALA~B 120 50.52 -1.33 22.48 50.80 -1.60 23.40 48.49 -1.50 21.16 48.14 -1.47 20.00 49.75 -2.20 21.58 49.37 -3.55 22.26 2 0 19.97-999 ?-999 ?-999 ? CL CL B 125 mASN~B 121 47.78 -0.96 22.14 48.18 -1.04 23.05 46.63 0.88 20.94 45.74 1.09 20.12 46.51 -0.32 21.87 45.84 0.09 23.17 2 0 21.98-999 ?-999 ?-999 ? CL CL B 125 mPHE~B 122 47.71 1.65 21.08 48.38 1.31 21.75 48.74 2.80 19.08 48.70 3.69 18.25 47.88 2.89 20.32 48.44 4.00 21.23 3 0 19.45-999 ?-999 ?-999 ? CL CL B 125 mSER~B 123 49.51 1.75 18.92 49.40 1.04 19.62 50.13 0.56 16.80 50.76 0.52 15.74 50.43 1.67 17.80 51.87 1.54 18.31 2 0 17.49-999 ?-999 ?-999 ? CL CL B 125 mLEU~B 124 49.18 -0.33 17.08 48.66 -0.14 17.92 47.66 -1.30 15.40 46.79 -0.51 15.77 48.93 -1.47 16.21 48.79 -2.75 17.01 3 0 20.16-999 ?-999 ?-999 ? CM MPD A 5 mASN~C 10 70.04 35.13 20.78 70.74 34.42 20.89 68.21 36.07 19.30 68.75 36.38 18.23 69.00 36.19 20.62 69.67 37.56 20.73 2 0 7.20-999 ?-999 ?-999 ? C1 MPD C 2 mALA~C 11 66.95 35.63 19.37 66.66 35.38 20.29 65.10 36.69 18.11 64.63 37.17 19.13 66.08 35.52 18.19 65.32 34.20 18.20 2 0 -4.94-999 ?-999 ?-999 ? C1 MPD C 2s mALA^C 12 64.82 37.15 16.90 65.35 36.72 16.17 62.58 37.54 16.05 62.72 36.64 15.22 63.81 38.17 16.68 64.36 39.25 15.74 2 0 7.78-999 ?-999 ?-999 ? C1 MPD C 2 mGLU~C 13 61.40 38.05 16.41 61.48 38.73 17.14 60.05 38.29 14.43 60.53 39.41 14.26 60.12 37.66 15.82 58.95 38.18 16.68 2 0 9.03-999 ?-999 ?-999 ? C1 MPD C 2 mVAL~C 14 59.44 37.59 13.46 59.05 36.72 13.77 57.93 38.38 11.73 57.04 37.58 12.03 59.37 38.07 12.08 59.90 37.03 11.07 3 0 10.76-999 ?-999 ?-999 ? C3 MPD C 2 mASN~C 15 57.72 39.53 11.07 58.55 40.06 10.91 55.92 39.08 9.50 56.55 39.03 8.45 56.38 39.95 10.64 56.38 41.43 10.23 2 0 14.46-999 ?-999 ?-999 ? C3 MPD C 2 mLEU~C 16 54.79 38.41 9.71 54.31 38.66 10.55 53.64 37.93 7.54 53.67 37.27 6.52 54.32 37.39 8.79 53.40 36.41 9.51 3 0 14.24-999 ?-999 ?-999 ? O2 MPD D 4 mASP~C 17 53.04 39.12 7.60 53.01 39.54 8.51 53.58 40.03 5.40 53.47 39.80 4.19 52.46 39.72 6.38 51.66 40.98 6.69 2 0 14.55-999 ?-999 ?-999 ? O2 MPD D 4 mGLU~C 18 54.66 40.58 5.95 54.58 40.76 6.93 56.50 39.64 4.62 56.88 39.57 3.44 55.86 40.90 5.17 56.88 41.63 6.06 2 0 12.60-999 ?-999 ?-999 ? O2 MPD D 4 mLEU~C 19 56.65 38.63 5.47 56.30 38.81 6.39 56.45 36.64 3.97 57.01 36.12 2.98 57.27 37.38 5.03 57.55 36.47 6.23 3 0 9.86-999 ?-999 ?-999 ? O2 MPD D 4 mALA~C 20 55.12 36.60 4.13 54.80 36.98 5.00 54.44 36.69 1.73 54.38 36.01 0.69 54.23 36.03 3.11 52.77 36.15 3.56 2 0 9.87-999 ?-999 ?-999 ? O2 MPD D 4 mGLN~C 21 54.67 37.99 1.69 54.64 38.45 2.58 56.28 38.19 -0.13 56.40 37.94 -1.32 54.95 38.67 0.44 54.94 40.20 0.61 2 0 9.41-999 ?-999 ?-999 ? O2 MPD D 4 mGLU~C 22 57.28 38.05 0.74 57.05 38.29 1.68 58.56 36.11 -0.17 59.09 35.82 -1.25 58.59 37.57 0.33 59.57 37.71 1.50 2 0 6.36-999 ?-999 ?-999 ? O2 MPD D 4 mLEU~C 23 57.99 35.21 0.62 57.57 35.60 1.45 56.84 33.31 -0.63 56.87 32.18 -1.12 57.97 33.78 0.30 57.88 32.96 1.60 3 0 4.75-999 ?-999 ?-999 ? O2 MPD D 4 mGLY~C 24 55.86 34.19 -0.87 56.02 35.09 -0.47 54.87 33.08 -2.91 54.12 32.15 -3.19 54.65 33.87 -1.63-999.99-999.99-999.99 1 0 7.15-999 ?-999 ?-999 ? O2 MPD D 4 mPRO~C 25 55.87 33.46 -3.71 56.43 34.24 -3.42 56.48 31.22 -4.76 56.29 30.46 -5.69 56.07 32.70 -4.93 57.16 33.50 -5.66 3 0 5.34-999 ?-999 ?-999 ? C1 MPD D 4 mILE~C 26 57.01 30.80 -3.60 57.15 31.52 -2.92 56.38 28.65 -2.47 56.54 27.47 -2.17 57.34 29.37 -3.41 58.83 29.17 -2.98 3 0 -5.49-999 ?-999 ?-999 ? C1 MPD D 4s mMETC 27 55.37 29.38 -1.99 55.36 30.33 -2.30 53.29 28.10 -1.89 53.05 28.43 -3.04 54.37 28.81 -1.10 53.75 29.88 -0.21 2 0 8.42-999 ?-999 ?-999 ? O2 MPD D 4 mGLY~C 28 52.68 27.10 -1.27 53.06 26.87 -0.37 50.39 27.36 -1.88 50.28 28.28 -1.05 51.56 26.40 -1.85-999.99-999.99-999.99 1 0 11.97-999 ?-999 ?-999 ? O2 MPD D 4 mASP~C 29 49.51 27.17 -2.86 49.72 26.41 -3.47 47.49 28.04 -1.70 46.89 29.05 -1.38 48.33 28.02 -2.98 47.44 27.56 -4.15 2 0 14.04-999 ?-999 ?-999 ? C1 MPD D 4 mASN~C 30 47.51 26.92 -0.97 48.11 26.22 -1.33 47.51 26.78 1.56 47.06 26.32 2.60 46.69 26.78 0.26 45.85 25.49 0.17 2 0 16.37-999 ?-999 ?-999 ? O2 MPD D 4 mGLU~C 31 48.71 27.36 1.51 48.92 27.77 0.62 49.59 28.74 3.36 49.49 29.76 2.69 49.60 27.38 2.66 51.01 27.07 2.15 2 0 14.20-999 ?-999 ?-999 ? O2 MPD D 4 mGLN~C 32 49.74 28.75 4.69 49.77 27.85 5.11 50.94 29.97 6.49 51.24 28.93 7.06 49.85 30.01 5.43 48.53 30.42 6.11 2 0 14.51-999 ?-999 ?-999 ? O2 MPD D 4 mLEU^C 33 51.51 31.14 6.73 51.15 31.90 6.20 52.00 31.28 9.10 50.97 31.90 9.33 52.58 31.27 7.69 53.36 32.54 7.41 3 0 13.74-999 ?-999 ?-999 ? O2 MPD D 4 mALA^C 34 52.65 30.58 10.02 53.48 30.13 9.70 53.09 31.25 12.32 52.62 31.94 13.19 52.17 30.49 11.38 52.04 29.02 11.80 2 0 13.42-999 ?-999 ?-999 ? CM MPD C 2 mLEU^C 35 54.39 31.14 12.15 54.65 30.67 11.30 56.74 31.68 12.49 57.10 30.76 11.72 55.35 31.66 13.12 55.33 30.76 14.35 3 0 10.14-999 ?-999 ?-999 ? CM MPD C 2 mALA^C 36 57.55 32.69 12.81 57.16 33.34 13.46 59.90 33.56 13.05 59.58 34.59 13.63 58.89 32.79 12.21 58.81 33.40 10.82 2 0 8.02-999 ?-999 ?-999 ? CM MPD C 2 mTYR^C 37 61.13 33.08 13.07 61.26 32.28 12.49 63.37 33.99 12.99 63.67 33.26 12.07 62.18 33.68 13.87 62.57 32.74 15.02 3 0 5.38-999 ?-999 ?-999 ? C3 MPD C 2 mARG^C 38 64.05 35.10 13.27 63.67 35.62 14.04 66.44 35.59 13.48 66.36 36.17 14.55 65.23 35.50 12.54 64.97 36.85 11.85 2 0 5.31-999 ?-999 ?-999 ? O4 MPD C 2 mVAL^C 39 67.56 35.02 13.06 67.46 34.47 12.23 69.83 35.55 12.69 70.09 34.77 11.77 68.81 35.17 13.77 69.20 33.90 14.55 3 0 4.77-999 ?-999 ?-999 ? O4 MPD C 2 mILE~C 40 70.38 36.76 12.81 70.20 37.17 13.70 70.30 37.51 10.47 69.33 38.24 10.45 71.15 37.43 11.76 72.55 36.81 11.53 3 0 7.88-999 ?-999 ?-999 ? O4 MPD C 2 mARG~C 41 70.62 36.79 9.41 71.50 36.31 9.47 69.04 35.36 8.07 68.26 35.16 7.11 69.69 36.73 8.27 70.38 37.16 6.96 2 0 8.12-999 ?-999 ?-999 ? O4 MPD C 2 mASP^C 42 69.33 34.42 8.97 69.97 34.68 9.69 67.33 33.17 9.45 67.08 33.90 10.40 68.72 33.11 8.86 69.55 32.06 9.60 2 0 5.12-999 ?-999 ?-999 ? O4 MPD C 2 mMETC 43 66.45 32.34 8.92 66.79 31.82 8.13 64.68 30.78 9.66 65.06 29.85 8.94 65.11 32.21 9.46 64.11 32.88 8.54 2 0 4.58-999 ?-999 ?-999 ? O4 MPD C 2 mPHE^C 44 63.85 30.62 10.68 63.74 31.44 11.24 61.70 29.73 10.86 61.18 30.52 11.67 63.17 29.39 10.95 63.54 28.96 12.35 3 0 4.89-999 ?-999 ?-999 ? O4 MPD C 2 mVAL^C 45 61.05 29.18 9.83 61.61 28.52 9.34 58.75 28.29 9.71 58.99 27.20 9.19 59.65 29.52 9.47 59.54 29.97 7.98 3 0 8.42-999 ?-999 ?-999 ? CM MPD C 2 mPHE^C 46 57.71 28.46 10.52 57.73 29.32 11.02 55.49 27.93 9.74 54.98 29.03 9.91 56.64 27.46 10.64 56.12 27.35 12.09 3 0 9.81-999 ?-999 ?-999 ? CM MPD C 2 mTHR^C 47 55.10 27.10 8.78 55.73 26.34 8.62 52.92 26.21 8.54 53.28 25.45 9.43 53.87 27.29 8.04 54.04 27.21 6.49 2 0 13.58-999 ?-999 ?-999 ? CM MPD C 2 mASN~C 48 51.70 26.20 8.01 51.51 26.94 7.37 51.07 23.84 7.66 50.48 22.84 8.01 50.75 25.17 8.36 49.30 25.62 8.08 2 0 16.33-999 ?-999 ?-999 ? CM MPD C 2 mLYS~C 49 52.02 23.82 6.71 52.47 24.70 6.56 53.79 22.11 6.18 54.08 20.94 6.02 52.36 22.60 5.95 52.13 22.81 4.44 2 0 16.18-999 ?-999 ?-999 ? O2 MPD D 4 mARG^C 50 54.69 23.00 6.59 54.32 23.90 6.80 56.88 23.64 7.54 56.40 24.76 7.84 56.10 22.64 6.69 56.73 22.60 5.28 2 0 14.19-999 ?-999 ?-999 ? CM MPD C 2 mLEU^C 51 58.07 23.21 7.94 58.18 22.22 7.93 59.85 24.58 7.12 60.08 23.76 6.23 59.11 24.14 8.35 60.11 23.45 9.25 3 0 10.69-999 ?-999 ?-999 ? CM MPD C 2 mILE^C 52 60.23 25.85 7.04 59.78 26.45 7.71 62.43 26.87 6.78 62.33 27.83 7.53 61.22 26.31 6.05 60.66 27.39 5.05 3 0 10.34-999 ?-999 ?-999 ? O4 MPD C 2 mLEU^C 53 63.58 26.24 6.56 63.51 25.45 5.96 65.57 27.46 6.10 65.94 26.92 5.04 64.83 26.68 7.15 65.67 25.50 7.65 3 0 7.63-999 ?-999 ?-999 ? O4 MPD C 2 mILE^C 54 65.76 28.74 6.38 65.46 29.02 7.29 67.75 30.03 5.94 67.92 30.56 7.03 66.37 29.66 5.44 65.50 30.89 5.22 3 0 7.84-999 ?-999 ?-999 ? O4 MPD C 2 mASP^C 55 68.76 29.68 5.16 68.51 29.28 4.28 70.81 30.78 4.55 70.90 30.42 3.39 70.12 29.90 5.58 70.86 28.58 5.75 2 0 8.09-999 ?-999 ?-999 ? O4 MPD C 2 mLYS^C 56 71.29 31.93 5.00 71.10 32.10 5.96 73.39 32.97 4.80 73.48 32.98 6.03 72.04 32.85 4.15 71.33 34.23 4.10 2 0 10.38-999 ?-999 ?-999 ? O4 MPD C 2 mGLN~C 57 74.47 33.00 4.02 74.29 32.91 3.04 75.98 34.60 5.04 76.12 35.49 4.21 75.78 33.15 4.62 76.91 32.64 3.72 2 0 12.24-999 ?-999 ?-999 ? O4 MPD C 2 mGLY~C 58 75.93 34.84 6.35 75.62 34.06 6.90 75.26 37.21 6.67 74.07 36.92 6.64 76.30 36.13 6.90-999.99-999.99-999.99 1 0 12.20-999 ?-999 ?-999 ? O4 MPD C 2 mVAL~C 59 75.72 38.44 6.51 76.71 38.50 6.42 74.51 40.05 5.05 73.52 40.76 4.82 74.83 39.60 6.47 75.41 40.81 7.28 3 0 13.42-999 ?-999 ?-999 ? O4 MPD C 2 mTHR~C 60 75.36 39.67 4.11 76.16 39.18 4.43 75.44 38.85 1.75 75.22 38.96 0.54 75.09 39.99 2.70 75.82 41.28 2.29 2 0 15.09-999 ?-999 ?-999 ? CM MPD D 4 mGLY~C 61 75.96 37.74 2.29 76.01 37.75 3.28 75.29 36.24 0.47 74.22 35.91 0.92 76.40 36.63 1.42-999.99-999.99-999.99 1 0 14.16-999 ?-999 ?-999 ? C5 MPD D 4 mLYS~C 62 75.55 36.29 -0.83 76.52 36.34 -1.06 73.68 34.91 -1.92 72.49 34.84 -2.27 74.44 36.27 -1.83 74.97 36.70 -3.20 2 0 11.41-999 ?-999 ?-999 ? C5 MPD D 4 mLYS~C 63 74.38 33.84 -1.56 75.31 34.02 -1.25 72.85 32.26 -0.47 73.06 32.67 0.67 73.81 32.52 -1.63 74.90 31.44 -1.66 2 0 9.41-999 ?-999 ?-999 ? C5 MPD D 4 mVAL^C 64 71.80 31.52 -0.78 71.80 31.19 -1.72 70.24 29.83 -0.05 70.25 29.34 -1.17 70.74 31.23 0.18 69.60 32.24 0.04 3 0 7.20-999 ?-999 ?-999 ? C5 MPD D 4 mSER^C 65 69.83 29.18 1.05 69.97 29.69 1.90 67.86 27.98 1.65 67.67 28.58 2.72 69.26 27.88 1.04 70.14 26.96 1.87 2 0 7.05-999 ?-999 ?-999 ? C5 MPD D 4 mTYR^C 66 66.89 27.41 0.95 67.20 27.11 0.05 65.26 25.74 1.61 65.01 25.05 0.65 65.51 27.22 1.45 64.49 27.86 0.51 3 0 -6.32-999 ?-999 ?-999 ? C5 MPD D 4s mHIS^C 67 65.39 25.23 2.84 65.65 25.89 3.55 63.75 23.63 3.68 63.46 24.08 4.79 65.16 23.82 3.09 66.22 23.25 4.02 3 0 9.62-999 ?-999 ?-999 ? C5 MPD D 4 mSER^C 68 62.90 22.93 2.94 63.30 22.63 2.07 61.41 21.28 4.00 61.79 20.26 3.42 61.53 22.64 3.35 60.58 22.67 2.16 2 0 11.19-999 ?-999 ?-999 ? C5 MPD D 4 mVAL^C 69 60.84 21.26 5.20 60.56 22.16 5.54 59.18 19.90 6.21 58.67 20.51 7.15 60.66 20.02 5.94 61.45 20.03 7.28 3 0 14.12-999 ?-999 ?-999 ? CM MPD C 2 mPRO^C 70 58.46 19.14 5.37 58.95 18.76 4.58 56.89 18.27 7.03 57.77 17.53 7.46 57.04 18.92 5.65 56.59 17.97 4.54 3 0 16.22-999 ?-999 ?-999 ? C5 MPD D 3 mTYR~C 71 55.81 18.58 7.73 55.14 19.15 7.25 55.64 16.59 9.18 56.15 15.99 10.14 55.67 18.11 9.10 54.41 18.70 9.74 3 0 15.65-999 ?-999 ?-999 ? CM MPD C 2 mLYS~C 72 55.05 15.99 8.15 54.61 16.63 7.52 56.41 13.86 8.02 56.51 12.69 8.38 55.02 14.54 7.96 54.30 14.20 6.65 2 0 15.03-999 ?-999 ?-999 ? C5 MPD D 3 mALA~C 73 57.48 14.60 7.70 57.26 15.54 7.44 59.50 14.12 9.14 60.57 13.56 9.35 58.84 14.06 7.75 59.74 14.74 6.70 2 0 11.76-999 ?-999 ?-999 ? C5 MPD D 3 mILE^C 74 58.87 14.83 10.07 58.04 15.29 9.75 58.82 13.69 12.20 57.62 13.59 12.54 59.33 14.91 11.44 58.86 16.19 12.14 3 0 12.42-999 ?-999 ?-999 ? CL CL B 125 mTHR^C 75 59.73 12.76 12.47 60.67 13.04 12.28 59.22 11.44 14.51 58.47 10.64 15.04 59.35 11.45 12.99 60.33 10.39 12.52 2 0 9.96-999 ?-999 ?-999 ? CL CL B 125 mHIS^C 76 59.99 12.29 15.18 60.64 12.79 14.62 60.62 13.81 16.91 61.34 14.35 16.07 59.89 12.51 16.59 60.36 11.29 17.43 3 0 -8.18-999 ?-999 ?-999 ? CL CL B 125s mPHE^C 77 60.35 14.37 18.08 59.73 13.83 18.65 60.99 15.79 19.98 60.27 15.09 20.72 60.94 15.65 18.47 60.18 16.84 17.86 3 0 9.12-999 ?-999 ?-999 ? CL CL B 125 mGLU^C 78 61.86 16.68 20.44 62.27 17.28 19.74 62.47 18.19 22.24 63.17 18.87 21.54 62.17 16.77 21.85 63.38 15.85 22.16 2 0 9.71-999 ?-999 ?-999 ? CL CL B 125 mVAL^C 79 61.94 18.64 23.38 61.23 18.06 23.78 63.01 19.56 25.33 62.36 18.90 26.19 62.41 19.89 23.96 61.28 20.92 24.06 3 0 11.98-999 ?-999 ?-999 ? CM MPD C 2 mGLU^C 80 64.27 19.99 25.52 64.68 20.41 24.71 65.32 21.23 27.33 65.82 22.06 26.59 64.97 19.85 26.79 66.26 19.09 26.56 2 0 13.37-999 ?-999 ?-999 ? O2 MPD C 2 mTHR^C 81 65.04 21.46 28.61 64.62 20.67 29.07 66.40 22.57 30.37 66.37 21.59 31.12 65.33 22.73 29.29 64.06 23.26 29.98 2 0 13.75-999 ?-999 ?-999 ? O2 MPD C 2 mALA~C 82 67.27 23.58 30.48 67.04 24.35 29.89 68.09 23.52 32.87 68.69 22.77 33.65 68.46 23.57 31.38 69.36 24.80 31.10 2 0 15.34-999 ?-999 ?-999 ? O2 MPD C 2 mGLY~C 83 67.09 24.30 33.25 66.61 24.79 32.52 65.30 24.64 34.98 64.41 24.68 34.12 66.75 24.39 34.65-999.99-999.99-999.99 1 0 18.15-999 ?-999 ?-999 ? O2 MPD C 2 mTHR~C 84 65.08 24.75 36.28 65.88 24.55 36.85 63.56 26.62 36.59 62.44 27.01 36.21 63.80 25.12 36.83 63.75 24.78 38.34 2 0 20.04-999 ?-999 ?-999 ? C1 MPD C 2 mPHE~C 85 64.60 27.44 36.81 65.41 26.97 37.16 65.44 29.36 35.40 65.27 30.46 34.92 64.57 28.90 36.58 64.96 29.68 37.86 3 0 19.04-999 ?-999 ?-999 ? C1 MPD C 2 mASP~C 86 66.37 28.53 34.96 66.45 27.69 35.50 66.47 28.25 32.59 66.37 27.02 32.39 67.20 28.81 33.80 68.57 28.15 33.95 2 0 16.35-999 ?-999 ?-999 ? C1 MPD C 2 mMETC 87 65.98 29.17 31.77 66.36 30.08 31.90 65.56 28.58 29.41 64.77 28.46 28.43 64.97 28.87 30.77 63.95 30.03 30.65 2 0 13.26-999 ?-999 ?-999 ? C1 MPD C 2 mASP~C 88 66.89 28.48 29.28 67.43 28.67 30.10 66.91 26.70 27.67 66.66 25.91 28.58 67.44 28.09 27.99 68.96 28.11 27.93 2 0 10.83-999 ?-999 ?-999 ? C1 MPD C 2 mALA^C 89 66.72 26.43 26.38 67.01 27.15 25.76 66.65 24.86 24.56 67.13 25.74 23.81 66.13 25.20 25.93 64.56 25.28 25.92 2 0 9.62-999 ?-999 ?-999 ? O2 MPD C 2 mGLU^C 90 66.58 23.58 24.24 66.22 23.01 24.97 65.82 22.31 22.36 65.23 21.46 23.04 66.98 23.07 22.92 68.20 22.13 23.01 2 0 8.21-999 ?-999 ?-999 ? O2 MPD C 2 mLEU^C 91 65.49 22.62 21.11 65.95 23.44 20.78 65.33 20.86 19.45 66.26 21.27 18.78 64.53 21.81 20.32 63.67 22.70 19.45 3 0 8.08-999 ?-999 ?-999 ? O2 MPD C 2 mLYS^C 92 64.98 19.57 19.48 64.30 19.34 20.17 64.42 18.07 17.70 63.33 17.73 18.20 65.55 18.59 18.57 66.21 17.43 19.30 2 0 10.20-999 ?-999 ?-999 ? CL CL B 125 mLEU^C 93 64.68 18.03 16.40 65.60 18.37 16.17 64.42 16.45 14.62 65.47 16.67 14.00 63.74 17.56 15.41 63.33 18.71 14.48 3 0 10.26-999 ?-999 ?-999 ? CL CL B 125 mTRP^C 94 63.85 15.25 14.64 63.07 15.15 15.26 63.57 14.14 12.51 62.33 14.10 12.51 64.34 14.18 13.81 64.26 12.84 14.54 3 0 8.19-999 ?-999 ?-999 ? CL CL B 125 mILE~C 95 64.33 14.20 11.41 65.31 14.28 11.59 63.99 12.76 9.48 65.08 12.19 9.56 63.78 14.15 10.06 64.39 15.26 9.14 3 0 9.98-999 ?-999 ?-999 ? C5 MPD D 3 mSER~C 96 62.94 12.21 8.89 62.11 12.76 8.88 64.26 10.72 7.40 64.49 11.49 6.46 63.04 10.89 8.33 61.75 10.50 7.60 2 0 7.07-999 ?-999 ?-999 ? C5 MPD D 3 mGLY~C 97 65.04 9.69 7.70 64.75 9.20 8.53 67.46 10.01 7.24 68.48 9.69 6.64 66.18 9.28 6.93-999.99-999.99-999.99 1 0 3.73-999 ?-999 ?-999 ? C5 MPD D 3 mGLN~C 98 67.40 11.03 8.10 66.48 11.25 8.40 68.97 11.32 9.97 68.20 11.51 10.91 68.61 11.75 8.55 68.39 13.27 8.48 2 0 6.67-999 ?-999 ?-999 ? C5 MPD D 3 mLYS~C 99 70.15 10.76 10.14 70.74 10.80 9.33 70.56 11.13 12.56 70.01 10.87 13.64 70.53 10.14 11.41 71.88 9.45 11.30 2 0 7.71-999 ?-999 ?-999 ? C3 MPD D 3 mASP~C 100 71.18 12.27 12.32 71.55 12.36 11.39 70.11 14.26 13.34 69.64 14.66 12.27 71.31 13.30 13.34 72.60 14.07 13.09 2 0 9.05-999 ?-999 ?-999 ? CL CL B 125 mPRO~C 101 69.61 14.65 14.54 70.03 14.24 15.36 69.00 16.99 14.32 70.15 17.34 14.51 68.54 15.59 14.61 68.09 15.48 16.07 3 0 8.76-999 ?-999 ?-999 ? CL CL B 125 mLEU^C 102 68.08 17.79 13.84 67.24 17.33 13.55 68.13 19.75 15.18 67.17 19.39 15.86 68.28 19.21 13.74 67.23 19.79 12.78 3 0 10.12-999 ?-999 ?-999 ? C5 MPD C 2 mVAL^C 103 69.11 20.53 15.64 69.84 20.72 14.99 69.02 22.56 16.92 69.87 23.20 16.32 69.11 21.05 16.99 70.37 20.67 17.78 3 0 8.08-999 ?-999 ?-999 ? O2 MPD C 2 mLYS^C 104 67.96 23.12 17.46 67.31 22.46 17.85 67.81 25.03 18.95 67.09 24.53 19.81 67.76 24.55 17.49 66.44 24.91 16.80 2 0 -4.38-999 ?-999 ?-999 ? O2 MPD C 2s mGLU^C 105 68.70 25.97 19.22 69.28 26.22 18.45 67.69 27.56 20.66 67.43 28.37 19.75 68.81 26.57 20.52 70.16 27.25 20.66 2 0 -4.56-999 ?-999 ?-999 ? O2 MPD C 2s mLEU^C 106 66.99 27.46 21.77 67.27 26.72 22.38 66.30 29.32 23.21 66.20 29.00 24.40 65.90 28.39 22.04 64.62 27.63 22.34 3 0 4.96-999 ?-999 ?-999 ? C1 MPD C 2 mLYS~C 107 66.78 30.48 22.85 66.86 30.63 21.87 66.25 32.69 23.70 65.13 32.57 23.15 67.14 31.44 23.90 68.66 31.70 23.86 2 0 6.51-999 ?-999 ?-999 ? C1 MPD C 2 mLYS~C 108 66.75 33.85 24.12 67.72 33.83 24.33 65.18 35.40 22.97 65.75 35.40 21.88 65.92 35.04 24.26 66.76 36.24 24.73 2 0 7.96-999 ?-999 ?-999 ? C1 MPD C 2 mGLY~C 109 63.89 35.70 23.12 63.55 35.57 24.05 62.19 35.10 21.44 61.24 35.41 20.72 63.08 36.18 22.02-999.99-999.99-999.99 1 0 7.46-999 ?-999 ?-999 ? C1 MPD C 2 mTHR~C 110 62.49 33.83 21.75 63.31 33.74 22.31 60.55 32.40 22.32 60.71 32.55 23.53 61.68 32.70 21.32 62.54 31.42 21.15 2 0 -5.69-999 ?-999 ?-999 ? C1 MPD C 2s mASP~C 111 59.43 31.95 21.79 59.43 31.95 20.79 58.33 29.97 22.61 57.88 29.33 21.64 58.29 31.52 22.60 57.01 32.07 21.96 2 0 8.80-999 ?-999 ?-999 ? C1 MPD C 2 mVAL~C 112 58.92 29.39 23.66 59.16 30.02 24.40 57.89 27.16 23.75 57.72 26.16 23.05 59.20 27.94 23.68 60.15 27.52 24.86 3 0 9.14-999 ?-999 ?-999 ? C1 MPD C 2 mVAL~C 113 56.94 27.63 24.57 57.23 28.41 25.13 54.90 27.08 23.22 54.40 26.06 22.74 55.60 27.04 24.60 54.72 27.69 25.69 3 0 12.35-999 ?-999 ?-999 ? CM MPD C 2 mGLY~C 114 54.91 28.25 22.58 55.40 28.98 23.07 54.81 27.58 20.16 54.08 27.11 19.29 54.24 28.43 21.28-999.99-999.99-999.99 1 0 11.47-999 ?-999 ?-999 ? CM MPD C 2 mILE~C 115 56.12 27.40 20.17 56.59 27.93 20.88 56.32 25.09 19.41 55.99 24.40 18.44 56.82 26.53 19.24 58.36 26.61 19.45 3 0 8.59-999 ?-999 ?-999 ? CM MPD C 2 mGLN~C 116 56.24 24.67 20.67 56.50 25.34 21.36 54.32 23.15 20.59 53.97 22.12 20.01 55.78 23.33 20.98 56.00 23.03 22.45 2 0 11.36-999 ?-999 ?-999 ? CM MPD C 2 mLYS~C 117 53.51 24.16 20.85 53.96 24.93 21.31 51.89 24.02 18.95 51.08 23.22 18.46 52.08 24.15 20.48 51.44 25.44 20.97 2 0 13.96-999 ?-999 ?-999 ? CM MPD C 2 mTHR~C 118 52.67 24.83 18.23 53.25 25.42 18.79 53.08 23.51 16.17 52.37 23.03 15.30 52.71 24.85 16.78 53.65 25.97 16.25 2 0 12.50-999 ?-999 ?-999 ? CM MPD C 2 mILE~C 119 54.16 22.90 16.65 54.67 23.44 17.32 53.45 20.54 16.52 53.10 19.75 15.66 54.55 21.57 16.22 55.91 21.13 16.82 3 0 12.35-999 ?-999 ?-999 ? CM MPD C 2 mALA~C 120 52.88 20.58 17.70 53.25 21.28 18.32 50.57 19.81 17.10 50.01 18.83 16.60 51.80 19.64 18.03 51.38 19.79 19.50 2 0 15.81-999 ?-999 ?-999 ? CM MPD C 2 mASN~C 121 50.16 21.06 16.90 50.67 21.76 17.40 49.25 20.88 14.59 48.33 20.38 13.98 49.05 21.36 16.02 48.72 22.85 16.00 2 0 17.21-999 ?-999 ?-999 ? CM MPD C 2 mPHE~C 122 50.42 21.07 14.03 51.13 21.44 14.63 51.29 19.45 12.31 51.21 19.04 11.17 50.62 20.75 12.63 51.34 21.89 11.92 3 0 16.51-999 ?-999 ?-999 ? CM MPD C 2 mSER~C 123 51.98 18.81 13.27 51.95 19.26 14.16 51.95 16.31 13.43 52.22 15.23 12.94 52.70 17.56 12.99 54.07 17.52 13.68 2 0 16.67-999 ?-999 ?-999 ? CM MPD C 2 mLEU~C 124 51.02 16.44 14.35 50.76 17.38 14.57 49.15 14.81 14.33 48.33 15.60 13.87 50.47 15.26 14.97 50.28 15.49 16.48 3 0 17.93-999 ?-999 ?-999 ? CL CL B 125 mALA~D 12 60.43 27.14 -25.17 60.29 27.43 -26.11 59.39 26.02 -23.16 59.52 25.11 -22.33 60.64 26.69 -23.76 61.10 27.87 -22.87 2 0 18.70-999 ?-999 ?-999 ? O4 MPD D 4 mGLU~D 13 58.20 26.48 -23.57 58.26 27.17 -24.28 56.62 24.54 -23.49 56.76 24.26 -24.67 56.93 25.97 -22.99 55.78 26.95 -23.30 2 0 19.10-999 ?-999 ?-999 ? O4 MPD D 4 mVAL~D 14 56.19 23.64 -22.60 56.06 24.01 -21.67 54.49 22.10 -23.52 53.53 22.52 -22.86 55.93 22.24 -22.99 56.21 21.26 -21.81 3 0 16.10-999 ?-999 ?-999 ? O2 MPD E 6 mASN~D 15 54.33 21.53 -24.71 55.19 21.36 -25.21 52.53 19.92 -24.54 53.06 18.85 -24.83 52.99 21.21 -25.21 52.97 21.06 -26.73 2 0 15.82-999 ?-999 ?-999 ? O2 MPD E 6 mLEU~D 16 51.54 20.03 -23.67 51.12 20.93 -23.65 50.29 17.89 -23.56 50.28 16.72 -23.18 51.13 18.91 -22.83 50.33 19.42 -21.63 3 0 14.12-999 ?-999 ?-999 ? O2 MPD E 6 mASP~D 17 49.54 18.35 -24.56 49.58 19.34 -24.69 49.63 16.45 -26.10 49.34 15.26 -26.12 48.74 17.44 -25.39 47.90 18.21 -26.42 2 0 14.40-999 ?-999 ?-999 ? O2 MPD E 6 mGLU~D 18 50.72 16.95 -26.67 50.78 17.94 -26.64 52.41 15.22 -26.25 52.69 14.05 -26.49 51.73 16.09 -27.30 52.78 16.93 -28.02 2 0 12.28-999 ?-999 ?-999 ? O2 MPD E 6 mLEU~D 19 52.67 15.79 -25.08 52.37 16.74 -24.99 52.48 13.90 -23.49 52.99 12.82 -23.16 53.35 15.03 -24.03 53.78 15.97 -22.90 3 0 9.77-999 ?-999 ?-999 ? O2 MPD E 6 mALA~D 20 51.16 14.15 -23.40 50.89 15.06 -23.70 50.22 11.95 -23.85 50.08 10.81 -23.41 50.23 13.14 -22.92 48.82 13.72 -22.77 2 0 9.90-999 ?-999 ?-999 ? O2 MPD E 6 mGLN~D 21 50.39 12.23 -25.15 50.52 13.20 -25.34 51.67 10.39 -26.13 51.61 9.17 -26.31 50.40 11.21 -26.18 50.23 11.84 -27.57 2 0 9.24-999 ?-999 ?-999 ? O2 MPD E 6 mGLU~D 22 52.81 11.05 -25.89 52.69 12.04 -25.83 54.14 9.49 -24.49 54.63 8.36 -24.52 54.10 10.40 -25.72 55.21 11.45 -25.57 2 0 6.13-999 ?-999 ?-999 ? O2 MPD E 6 mLEU~D 23 53.65 10.03 -23.37 53.24 10.94 -23.49 52.56 8.34 -21.84 52.62 7.51 -20.92 53.71 9.33 -22.08 53.76 10.35 -20.93 3 0 4.78-999 ?-999 ?-999 ? O2 MPD E 6 mGLY~D 24 51.53 8.41 -22.67 51.68 9.04 -23.44 50.48 6.20 -22.15 49.86 5.69 -21.23 50.29 7.66 -22.48-999.99-999.99-999.99 1 0 7.15-999 ?-999 ?-999 ? O2 MPD E 6 mPRO~D 25 51.34 5.50 -22.90 51.76 6.04 -23.63 52.19 3.70 -21.29 52.06 2.55 -20.92 51.63 4.09 -22.67 52.67 3.76 -23.75 3 0 5.78-999 ?-999 ?-999 ? CM MPD E 6 mILE~D 26 52.79 4.62 -20.54 52.90 5.51 -20.98 52.46 4.96 -18.07 52.73 4.75 -16.89 53.25 4.29 -19.19 54.76 4.54 -19.02 3 0 5.62-999 ?-999 ?-999 ? O2 MPD E 6 mMETD 27 51.46 5.75 -18.45 51.35 5.85 -19.44 49.51 5.48 -16.98 49.09 4.57 -17.68 50.61 6.40 -17.47 50.01 7.67 -18.05 2 0 8.42-999 ?-999 ?-999 ? O2 MPD E 6 mGLY~D 28 49.06 5.73 -15.75 49.57 6.46 -15.29 46.67 5.41 -15.82 46.57 6.50 -16.39 47.97 5.02 -15.13-999.99-999.99-999.99 1 0 11.99-999 ?-999 ?-999 ? O2 MPD E 6 mASP~D 29 45.69 4.52 -15.77 45.92 3.69 -15.25 43.63 5.88 -15.72 42.75 6.48 -16.33 44.41 4.77 -16.41 43.56 3.49 -16.44 2 0 14.36-999 ?-999 ?-999 ? O2 MPD E 6 mASN~D 30 43.95 6.16 -14.46 44.63 5.55 -14.05 44.27 8.49 -13.65 44.00 9.42 -12.90 43.33 7.27 -13.76 42.85 6.82 -12.38 2 0 16.55-999 ?-999 ?-999 ? O2 MPD E 6 mGLU~D 31 45.36 8.49 -14.40 45.41 7.74 -15.05 46.27 10.56 -15.37 46.01 10.21 -16.51 46.38 9.52 -14.26 47.76 8.88 -14.27 2 0 14.12-999 ?-999 ?-999 ? O2 MPD E 6 mGLN~D 32 46.45 11.84 -15.04 46.53 11.99 -14.05 47.74 13.82 -15.78 48.12 14.03 -14.63 46.53 12.90 -16.04 45.27 13.76 -16.00 2 0 14.27-999 ?-999 ?-999 ? O2 MPD E 6 mLEU^D 33 48.29 14.39 -16.85 47.90 14.06 -17.72 48.77 16.67 -16.23 47.69 17.07 -16.63 49.35 15.38 -16.77 49.92 15.68 -18.15 3 0 13.46-999 ?-999 ?-999 ? O2 MPD E 6 mALA^D 34 49.50 17.33 -15.32 50.31 16.83 -15.02 50.03 19.76 -15.44 49.56 20.69 -16.07 49.12 18.66 -14.84 49.10 18.69 -13.28 2 0 16.79-999 ?-999 ?-999 ? O2 MPD E 6 mLEU^D 35 51.33 19.63 -15.26 51.60 18.75 -14.87 53.55 20.05 -15.97 53.84 18.98 -15.44 52.25 20.71 -15.62 52.51 21.63 -14.43 3 0 16.86-999 ?-999 ?-999 ? O2 MPD E 6 mALA^D 36 54.35 20.69 -16.80 53.96 21.52 -17.20 56.67 21.35 -17.33 56.28 22.42 -17.81 55.70 20.20 -17.09 55.68 19.31 -18.31 2 0 15.12-999 ?-999 ?-999 ? O2 MPD E 6 mTYR^D 37 57.93 21.12 -17.00 58.09 20.20 -16.65 60.17 21.51 -17.79 60.57 20.44 -17.37 58.97 22.14 -17.14 59.41 22.64 -15.77 3 0 15.10-999 ?-999 ?-999 ? O4 MPD D 4 mARG^D 38 60.73 22.19 -18.80 60.23 23.01 -19.08 63.12 22.27 -18.61 63.13 23.43 -18.20 61.97 21.76 -19.42 62.13 22.34 -20.81 2 0 16.52-999 ?-999 ?-999 ? O4 MPD D 4 mVAL^D 39 64.11 21.41 -18.41 63.91 20.48 -18.71 66.51 21.33 -18.73 66.98 20.19 -18.65 65.38 21.81 -17.80 65.52 21.26 -16.35 3 0 15.21-999 ?-999 ?-999 ? O4 MPD D 4 mILE~D 40 66.93 22.26 -19.60 66.58 23.17 -19.40 67.19 20.80 -21.52 66.17 20.99 -22.17 67.80 21.98 -20.73 69.29 21.84 -20.29 3 0 17.94-999 ?-999 ?-999 ? O4 MPD D 4 mARG~D 41 67.76 19.59 -21.45 68.55 19.55 -20.84 66.36 17.53 -21.38 65.74 16.61 -21.90 67.24 18.45 -22.22 68.40 17.66 -22.84 2 0 15.42-999 ?-999 ?-999 ? C3 MPD E 6 mASP^D 42 66.27 17.81 -20.07 66.80 18.60 -19.78 64.13 17.67 -18.96 63.90 18.80 -19.39 65.48 17.00 -19.17 66.21 16.77 -17.85 2 0 13.68-999 ?-999 ?-999 ? C3 MPD E 6 mMETD 43 63.22 16.94 -18.33 63.52 16.02 -18.09 61.42 17.01 -16.65 61.69 15.89 -16.22 61.90 17.45 -18.04 60.92 16.94 -19.09 2 0 12.97-999 ?-999 ?-999 ? O2 MPD E 6 mPHE^D 44 60.72 17.91 -15.98 60.72 18.82 -16.38 58.54 17.51 -15.19 57.98 18.51 -15.63 60.01 17.59 -14.78 60.11 18.72 -13.76 3 0 14.06-999 ?-999 ?-999 ? O2 MPD E 6 mVAL^D 45 57.93 16.34 -15.08 58.49 15.60 -14.70 55.73 15.93 -14.23 55.92 14.94 -13.55 56.54 16.18 -15.49 56.33 15.04 -16.45 3 0 12.27-999 ?-999 ?-999 ? O2 MPD E 6 mPHE^D 46 54.79 16.81 -13.95 54.71 17.56 -14.60 52.63 16.09 -13.24 51.92 16.73 -14.04 53.96 16.65 -12.78 53.76 17.99 -12.09 3 0 14.70-999 ?-999 ?-999 ? O2 MPD E 6 mTHR^D 47 52.30 14.90 -12.77 53.02 14.44 -12.26 50.14 14.53 -11.73 50.60 15.15 -10.76 50.97 14.33 -13.00 51.03 12.85 -13.45 2 0 14.07-999 ?-999 ?-999 ? O2 MPD E 6 mASN~D 48 48.91 14.04 -11.73 48.59 13.66 -12.59 48.62 13.12 -9.44 48.22 13.21 -8.28 48.12 14.10 -10.51 46.62 13.94 -10.78 2 0 17.10-999 ?-999 ?-999 ? O2 MPD E 6 mLYS~D 49 49.50 12.19 -9.83 49.79 12.27 -10.78 51.47 11.17 -8.64 51.90 10.74 -7.57 49.97 11.16 -8.91 49.58 9.80 -9.43 2 0 16.28-999 ?-999 ?-999 ? O2 MPD E 6 mARG^D 50 52.27 11.65 -9.59 51.80 12.06 -10.38 54.39 12.67 -10.25 53.84 13.20 -11.20 53.70 11.59 -9.46 54.23 10.24 -9.95 2 0 14.02-999 ?-999 ?-999 ? CM MPD D 7 mLEU^D 51 55.61 12.96 -9.81 55.77 12.66 -8.87 57.38 12.61 -11.38 57.91 11.67 -10.79 56.61 13.66 -10.60 57.56 14.43 -9.68 3 0 12.29-999 ?-999 ?-999 ? CM MPD D 7 mILE^D 52 57.44 12.77 -12.70 56.82 13.47 -13.06 59.47 12.88 -13.98 59.23 13.92 -14.61 58.34 11.97 -13.53 57.63 11.38 -14.77 3 0 10.78-999 ?-999 ?-999 ? O2 MPD E 6 mLEU^D 53 60.69 12.53 -13.58 60.70 11.76 -12.94 62.36 12.41 -15.20 62.69 11.22 -15.08 61.90 13.20 -14.01 62.99 13.18 -12.94 3 0 10.42-999 ?-999 ?-999 ? CM MPD D 7 mILE^D 54 62.31 13.03 -16.38 61.93 13.96 -16.35 64.15 12.99 -17.91 64.25 14.18 -18.17 62.79 12.39 -17.59 61.83 12.55 -18.78 3 0 9.32-999 ?-999 ?-999 ? C3 MPD E 6 mASP^D 55 65.20 12.17 -17.86 64.97 11.22 -17.65 67.09 12.02 -19.40 67.09 10.80 -19.55 66.55 12.62 -18.11 67.48 12.18 -16.97 2 0 10.80-999 ?-999 ?-999 ? C5 MPD E 6 mLYS^D 56 67.57 12.87 -20.30 67.47 13.83 -20.04 69.60 13.05 -21.64 69.85 14.17 -21.16 68.20 12.45 -21.55 67.39 12.92 -22.78 2 0 11.17-999 ?-999 ?-999 ? C5 MPD E 6 mGLN~D 57 70.51 12.31 -22.24 70.25 11.36 -22.39 71.73 13.51 -24.06 72.57 14.32 -24.43 71.80 12.89 -22.64 72.88 11.82 -22.55 2 0 14.06-999 ?-999 ?-999 ? C5 MPD E 6 mGLY~D 58 70.70 13.14 -24.83 70.05 12.54 -24.35 71.79 13.38 -27.08 72.29 12.26 -27.25 70.53 13.55 -26.23-999.99-999.99-999.99 1 0 14.42-999 ?-999 ?-999 ? C3 MPD E 6 mVAL~D 59 72.29 14.49 -27.63 71.76 15.32 -27.44 74.72 14.06 -27.56 75.74 13.62 -28.08 73.51 14.47 -28.42 73.80 15.84 -29.11 3 0 17.79-999 ?-999 ?-999 ? C1 MPD E 6 mTHR~D 60 74.60 14.20 -26.24 73.69 14.49 -25.94 75.85 12.46 -24.90 76.89 12.04 -24.39 75.74 13.95 -25.34 75.76 14.94 -24.13 2 0 18.23-999 ?-999 ?-999 ? C5 MPD E 6 mGLY~D 61 74.77 11.68 -25.12 73.96 12.17 -25.45 73.57 9.44 -25.30 72.65 9.97 -25.94 74.80 10.23 -24.89-999.99-999.99-999.99 1 0 15.50-999 ?-999 ?-999 ? C5 MPD E 6 mLYS~D 62 73.56 8.16 -24.89 74.33 7.94 -24.29 71.38 7.05 -24.23 70.24 6.71 -24.58 72.52 7.19 -25.27 73.20 5.83 -25.55 2 0 12.51-999 ?-999 ?-999 ? C5 MPD E 6 mLYS~D 63 71.68 7.38 -22.98 72.60 7.77 -22.87 69.41 7.95 -21.98 69.36 9.12 -22.36 70.75 7.19 -21.86 71.43 7.60 -20.54 2 0 10.17-999 ?-999 ?-999 ? C5 MPD E 6 mVAL^D 64 68.33 7.26 -21.63 68.44 6.27 -21.68 66.61 7.27 -19.94 66.61 6.05 -19.84 67.12 7.94 -21.21 66.05 7.93 -22.30 3 0 7.25-999 ?-999 ?-999 ? C5 MPD E 6 mSER^D 65 66.19 8.09 -18.98 66.23 9.06 -19.23 64.36 8.23 -17.44 64.20 9.43 -17.60 65.73 7.63 -17.70 66.73 8.08 -16.63 2 0 6.91-999 ?-999 ?-999 ? C5 MPD E 6 mTYR^D 66 63.38 7.39 -17.06 63.62 6.42 -17.13 61.99 7.47 -15.11 61.85 6.29 -14.79 62.09 7.86 -16.58 60.92 7.26 -17.37 3 0 -6.25-999 ?-999 ?-999 ? C5 MPD E 6s mHIS^D 67 62.11 8.47 -14.23 62.16 9.38 -14.65 60.85 8.76 -12.17 60.58 9.97 -12.14 62.16 8.24 -12.79 63.39 8.91 -12.15 3 0 8.52-999 ?-999 ?-999 ? CM MPD D 7 mSER^D 68 60.03 7.83 -11.68 60.38 6.89 -11.73 58.75 8.33 -9.61 59.13 7.41 -8.91 58.73 8.18 -11.12 57.67 7.15 -11.53 2 0 9.88-999 ?-999 ?-999 ? CM MPD D 7 mVAL^D 69 58.37 9.51 -9.12 58.09 10.17 -9.82 56.96 10.16 -7.27 56.54 11.29 -7.45 58.37 9.80 -7.70 59.31 10.95 -7.32 3 0 8.89-999 ?-999 ?-999 ? CM MPD D 7 mPRO^D 70 56.22 9.20 -6.71 56.64 8.29 -6.67 55.07 10.58 -5.09 56.03 10.52 -4.35 54.90 9.54 -6.20 54.37 8.21 -5.67 3 0 12.15-999 ?-999 ?-999 ? CM MPD D 7 mTYR~D 71 54.16 11.55 -5.01 53.35 11.39 -5.58 54.50 12.41 -2.66 55.23 13.10 -1.95 54.35 12.73 -4.16 53.22 13.73 -4.39 3 0 13.20-999 ?-999 ?-999 ? C1 MPD D 7 mLYS~D 72 53.83 11.39 -2.20 53.23 10.98 -2.89 55.40 10.52 -0.44 55.79 10.67 0.72 53.95 10.90 -0.82 53.03 9.68 -0.61 2 0 13.38-999 ?-999 ?-999 ? C1 MPD D 7 mALA~D 73 56.18 10.05 -1.40 55.74 10.00 -2.30 58.58 10.77 -0.99 59.73 10.51 -0.63 57.55 9.63 -1.14 58.01 8.68 -2.23 2 0 9.64-999 ?-999 ?-999 ? C1 MPD D 7 mILE^D 74 58.21 12.00 -1.34 57.29 12.05 -1.73 59.06 13.55 0.32 58.05 14.04 0.84 59.07 13.17 -1.16 58.59 14.33 -2.04 3 0 9.38-999 ?-999 ?-999 ? C1 MPD D 7 mTHR^D 75 60.16 13.28 1.03 60.92 12.94 0.48 60.51 14.92 2.81 59.85 15.51 3.65 60.24 13.45 2.47 61.34 12.53 3.03 2 0 10.21-999 ?-999 ?-999 ? C1 MPD D 7 mHIS^D 76 61.50 15.50 2.14 62.00 14.87 1.54 62.59 17.42 1.08 63.00 16.65 0.22 61.83 16.91 2.28 62.56 17.20 3.60 3 0 11.42-999 ?-999 ?-999 ? C1 MPD D 7 mPHE^D 77 62.76 18.72 1.00 62.48 19.23 1.81 63.99 20.61 0.02 63.70 21.26 0.99 63.35 19.29 -0.23 62.35 19.32 -1.40 3 0 11.72-999 ?-999 ?-999 ? C5 MPD D 4 mGLU^D 78 64.92 20.95 -0.87 65.01 20.33 -1.65 66.09 22.75 -2.03 66.39 22.04 -2.99 65.73 22.15 -0.69 66.97 21.84 0.12 2 0 8.80-999 ?-999 ?-999 ? C5 MPD D 4 mVAL^D 79 66.04 24.08 -2.09 65.61 24.52 -1.29 67.63 25.73 -2.66 67.41 26.43 -1.66 66.56 24.82 -3.21 65.46 25.57 -3.99 3 0 5.70-999 ?-999 ?-999 ? C5 MPD D 4 mGLU^D 80 68.82 25.62 -3.24 68.87 24.91 -3.94 70.29 27.24 -4.15 70.40 26.66 -5.23 69.95 26.46 -2.89 71.13 25.62 -2.40 2 0 6.31-999 ?-999 ?-999 ? C5 MPD D 4 mTHR^D 81 70.40 28.55 -4.02 70.19 28.88 -3.10 72.19 29.93 -4.93 72.62 30.24 -3.79 70.79 29.42 -5.13 69.97 30.71 -5.21 2 0 -5.91-999 ?-999 ?-999 ? C5 MPD D 4s mALA~D 82 72.86 30.05 -6.09 72.38 29.62 -6.85 74.10 32.17 -5.77 73.14 32.91 -6.07 74.15 30.73 -6.26 74.55 30.72 -7.75 2 0 9.40-999 ?-999 ?-999 ? C5 MPD D 4 mGLY~D 83 75.12 32.57 -5.03 75.71 31.84 -4.69 76.14 34.63 -5.86 76.88 35.60 -5.61 75.32 33.98 -4.75-999.99-999.99-999.99 1 0 10.98-999 ?-999 ?-999 ? C5 MPD D 4 mTHR~D 84 75.98 34.12 -7.09 75.20 33.50 -7.18 76.15 34.85 -9.50 74.97 34.52 -9.71 76.89 34.45 -8.19 77.91 33.29 -8.43 2 0 13.24-999 ?-999 ?-999 ? C5 MPD D 4 mPHE~D 85 76.89 35.57 -10.35 77.84 35.68 -10.04 75.63 35.16 -12.51 74.75 35.56 -13.29 76.38 36.16 -11.61 77.55 36.78 -12.40 3 0 14.85-999 ?-999 ?-999 ? C5 MPD D 4 mASP~D 86 76.00 33.88 -12.43 76.78 33.75 -11.82 73.86 32.56 -12.81 73.12 31.96 -13.60 75.35 32.78 -13.17 76.15 31.46 -12.98 2 0 13.99-999 ?-999 ?-999 ? C5 MPD D 4 mMETD 87 73.45 33.00 -11.60 74.17 33.44 -11.07 71.57 31.40 -11.14 70.36 31.14 -11.24 72.06 32.85 -11.13 71.10 33.69 -11.98 2 0 10.21-999 ?-999 ?-999 ? O4 MPD D 4 mASP~D 88 72.50 30.45 -11.06 73.45 30.78 -11.03 71.60 28.66 -9.65 71.99 29.23 -8.61 72.14 29.06 -11.01 73.33 28.18 -11.33 2 0 10.00-999 ?-999 ?-999 ? C5 MPD D 4 mALA^D 89 70.71 27.67 -9.68 70.49 27.37 -10.61 70.31 25.55 -8.55 70.64 24.96 -9.59 70.11 27.07 -8.50 68.60 27.42 -8.42 2 0 7.44-999 ?-999 ?-999 ? C5 MPD D 4 mGLU^D 90 70.10 24.92 -7.40 69.89 25.52 -6.63 69.02 23.03 -6.41 68.79 23.64 -5.33 70.18 23.49 -7.28 71.51 23.12 -6.67 2 0 9.07-999 ?-999 ?-999 ? C5 MPD D 4 mLEU^D 91 68.28 22.02 -6.91 68.55 21.75 -7.83 67.67 20.03 -5.63 68.26 19.24 -6.34 67.19 21.34 -6.20 65.99 21.09 -7.12 3 0 9.39-999 ?-999 ?-999 ? C5 MPD D 4 mLYS^D 92 67.42 19.80 -4.34 67.05 20.60 -3.85 66.29 17.96 -3.28 65.52 18.65 -2.62 67.64 18.52 -3.69 68.53 18.67 -2.46 2 0 9.29-999 ?-999 ?-999 ? C4 MPD D 7 mLEU^D 93 65.95 16.75 -3.74 66.58 16.37 -4.41 65.19 14.86 -2.47 65.92 14.02 -2.98 64.75 16.06 -3.29 63.91 15.54 -4.49 3 0 7.69-999 ?-999 ?-999 ? CM MPD D 7 mTRP^D 94 64.74 14.77 -1.23 64.26 15.58 -0.90 63.73 12.66 -0.56 62.61 13.07 -0.34 64.95 13.57 -0.43 65.18 13.89 1.03 3 0 6.28-999 ?-999 ?-999 ? C1 MPD D 7 mILE^D 95 63.96 11.41 -0.92 64.93 11.19 -0.97 62.90 9.38 -0.15 63.96 8.97 0.31 62.88 10.47 -1.21 63.00 9.92 -2.65 3 0 5.00-999 ?-999 ?-999 ? C1 MPD D 7 mSER~D 96 61.71 8.95 0.27 60.95 9.32 -0.27 62.39 6.80 1.33 62.39 6.12 0.31 61.53 8.05 1.41 60.03 7.65 1.53 2 0 6.93-999 ?-999 ?-999 ? C5 MPD D 3 mGLY~D 97 63.12 6.52 2.41 62.97 7.16 3.16 65.49 5.66 2.07 66.34 4.84 2.32 64.04 5.37 2.48-999.99-999.99-999.99 1 0 -3.84-999 ?-999 ?-999 ? O4 MPD D 3s mGLN~D 98 65.75 6.81 1.45 64.93 7.34 1.22 67.60 8.49 1.91 66.89 9.48 1.95 67.14 7.24 1.13 67.29 7.47 -0.38 2 0 -3.91-999 ?-999 ?-999 ? C5 MPD D 3s mLYS~D 99 68.80 8.43 2.52 69.25 7.54 2.46 70.00 10.64 2.24 70.15 11.82 2.60 69.38 9.60 3.20 70.45 9.18 4.21 2 0 -4.29-999 ?-999 ?-999 ? C5 MPD D 3s mASP~D 100 70.39 10.19 1.05 70.23 9.22 0.90 70.02 11.60 -0.94 69.29 10.80 -1.52 71.02 11.09 0.08 72.15 10.39 -0.67 2 0 -5.18-999 ?-999 ?-999 ? O4 MPD D 7s mPRO~D 101 70.05 12.90 -1.22 70.79 13.42 -0.78 69.32 13.23 -3.57 70.45 12.97 -4.00 69.08 13.51 -2.08 69.23 14.99 -1.77 3 0 -5.14-999 ?-999 ?-999 ? C4 MPD D 7s mLEU^D 102 68.23 13.23 -4.32 67.37 13.11 -3.82 68.56 14.86 -5.97 67.82 15.68 -5.44 68.32 13.37 -5.75 67.02 12.94 -6.40 3 0 4.04-999 ?-999 ?-999 ? C4 MPD D 7 mVAL^D 103 69.57 15.19 -6.75 69.99 14.41 -7.21 69.90 16.93 -8.39 70.34 16.15 -9.27 70.02 16.57 -6.92 71.49 16.73 -6.52 3 0 7.06-999 ?-999 ?-999 ? C4 MPD D 7 mLYS^D 104 69.35 18.11 -8.66 69.06 18.64 -7.86 69.63 20.00 -10.16 69.14 20.87 -9.46 69.18 18.57 -10.02 67.71 18.43 -10.39 2 0 10.01-999 ?-999 ?-999 ? C5 MPD D 7 mGLU^D 105 70.56 20.26 -11.08 70.92 19.45 -11.54 69.93 22.34 -12.14 69.42 21.80 -13.13 71.01 21.62 -11.36 72.33 21.63 -12.14 2 0 12.77-999 ?-999 ?-999 ? C5 MPD D 4 mLEU^D 106 69.54 23.53 -11.67 70.00 23.79 -10.82 69.23 25.67 -12.76 69.32 26.63 -11.99 68.56 24.37 -12.33 67.40 24.66 -11.38 3 0 10.54-999 ?-999 ?-999 ? O4 MPD D 4 mLYS~D 107 69.72 25.70 -13.99 69.52 24.89 -14.54 69.55 28.00 -14.81 68.37 27.79 -15.08 70.47 26.85 -14.46 71.31 26.49 -15.68 2 0 11.82-999 ?-999 ?-999 ? O4 MPD D 4 mLYS~D 108 70.12 29.21 -14.82 71.07 29.21 -14.49 68.59 30.09 -16.50 69.07 29.49 -17.45 69.44 30.41 -15.28 70.45 31.52 -15.64 2 0 11.17-999 ?-999 ?-999 ? O4 MPD D 4 mGLY~D 109 67.32 30.50 -16.46 67.09 31.05 -15.65 65.36 29.13 -17.09 64.27 29.08 -17.64 66.38 30.17 -17.51-999.99-999.99-999.99 1 0 12.09-999 ?-999 ?-999 ? O4 MPD D 4 mTHR~D 110 65.71 28.29 -16.13 66.66 28.36 -15.84 63.72 28.14 -14.79 64.06 29.14 -14.16 64.75 27.35 -15.56 65.40 26.38 -14.56 2 0 10.48-999 ?-999 ?-999 ? O4 MPD D 4 mASP~D 111 62.47 27.70 -14.82 62.31 26.95 -15.46 61.62 27.71 -12.57 60.85 26.83 -12.15 61.45 28.29 -13.98 60.06 28.00 -14.55 2 0 8.87-999 ?-999 ?-999 ? O4 MPD D 4 mVAL~D 112 62.61 28.22 -11.86 63.10 28.97 -12.30 61.81 27.96 -9.54 61.49 27.08 -8.75 62.95 27.73 -10.53 64.23 28.35 -9.98 3 0 5.78-999 ?-999 ?-999 ? O4 MPD D 4 mVAL~D 113 61.23 29.16 -9.58 61.62 29.78 -10.26 58.90 28.62 -8.95 58.31 28.06 -8.02 60.12 29.51 -8.68 59.76 31.03 -8.76 3 0 4.73-999 ?-999 ?-999 ? O4 MPD D 4 mGLY~D 114 58.55 28.47 -10.23 59.09 29.02 -10.86 57.58 26.15 -10.19 56.59 25.56 -9.75 57.46 27.59 -10.64-999.99-999.99-999.99 1 0 8.50-999 ?-999 ?-999 ? O4 MPD D 4 mILE~D 115 58.78 25.58 -10.32 59.49 26.16 -10.71 58.80 24.06 -8.40 58.22 23.09 -7.93 59.00 24.19 -9.93 60.41 23.69 -10.38 3 0 9.16-999 ?-999 ?-999 ? O4 MPD D 4 mGLN~D 116 59.29 25.04 -7.64 59.78 25.75 -8.15 57.65 25.16 -5.74 57.23 24.45 -4.82 59.11 25.05 -6.18 59.88 26.18 -5.51 2 0 -7.42-999 ?-999 ?-999 ? O4 MPD D 4s mLYS~D 117 56.89 26.05 -6.35 57.37 26.58 -7.05 54.72 24.96 -6.32 53.88 24.54 -5.54 55.49 26.22 -6.01 54.88 27.40 -6.75 2 0 8.87-999 ?-999 ?-999 ? C1 MPD D 4 mTHR~D 118 55.06 24.33 -7.45 55.80 24.76 -7.95 54.69 21.91 -6.98 53.80 21.11 -6.67 54.37 23.10 -7.87 54.69 22.79 -9.32 2 0 12.28-999 ?-999 ?-999 ? O4 MPD D 4 mILE~D 119 55.95 21.78 -6.58 56.58 22.42 -7.02 55.57 20.98 -4.28 55.08 20.00 -3.72 56.34 20.78 -5.58 57.85 20.76 -5.29 3 0 12.48-999 ?-999 ?-999 ? O4 MPD D 4 mALA~D 120 55.44 22.23 -3.84 55.97 22.90 -4.37 53.14 22.17 -2.89 52.52 21.52 -2.03 54.61 22.56 -2.69 54.74 24.05 -2.37 2 0 12.42-999 ?-999 ?-999 ? O2 MPD D 4 mASN~D 121 52.55 22.59 -4.00 53.15 23.09 -4.63 50.79 20.84 -4.29 49.74 20.42 -3.77 51.13 22.33 -4.26 50.65 23.01 -5.55 2 0 14.64-999 ?-999 ?-999 ? C1 MPD D 4 mPHE~D 122 51.68 20.03 -4.85 52.52 20.50 -5.13 51.94 17.72 -3.89 51.43 16.62 -3.74 51.45 18.59 -5.03 52.07 18.11 -6.33 3 0 17.29-999 ?-999 ?-999 ? C1 MPD D 4 mSER~D 123 52.93 18.17 -3.10 53.22 19.11 -3.26 53.13 17.62 -0.63 53.24 16.77 0.22 53.52 17.30 -2.07 55.04 17.23 -2.19 2 0 16.05-999 ?-999 ?-999 ? C1 MPD D 7 mLEU~D 124 52.69 18.84 -0.35 52.52 19.41 -1.16 51.07 19.00 1.49 50.16 19.08 0.67 52.48 19.27 1.03 52.75 20.75 1.16 3 0 16.72-999 ?-999 ?-999 ? O2 MPD D 4 mGLU~E 13 53.45 -15.80 -23.48 54.25 -16.02 -24.05 52.12 -16.45 -21.45 52.37 -17.66 -21.60 52.27 -15.47 -22.62 50.98 -15.47 -23.45 2 0 19.29-999 ?-999 ?-999 ? C1 MPD A 1 mVAL~E 14 51.70 -15.92 -20.31 51.54 -14.93 -20.35 50.02 -17.15 -18.90 49.10 -16.32 -18.89 51.49 -16.72 -19.10 51.97 -15.96 -17.87 3 0 15.65-999 ?-999 ?-999 ? C1 MPD A 1 mASN~E 15 49.82 -18.46 -18.73 50.65 -19.01 -18.82 48.05 -18.62 -17.03 48.48 -19.23 -16.05 48.49 -19.03 -18.44 48.53 -20.56 -18.59 2 0 15.23-999 ?-999 ?-999 ? C1 MPD A 1 mLEU~E 16 47.22 -17.59 -16.95 46.88 -17.26 -17.83 45.91 -17.90 -14.89 45.95 -17.89 -13.65 46.85 -17.00 -15.67 46.22 -15.60 -15.86 3 0 13.90-999 ?-999 ?-999 ? C1 MPD A 1 mASP~E 17 45.08 -18.67 -15.59 45.10 -18.49 -16.57 45.04 -20.76 -14.22 44.69 -21.15 -13.09 44.21 -19.69 -14.97 43.30 -20.36 -16.02 2 0 14.30-999 ?-999 ?-999 ? C1 MPD A 1 mGLU~E 18 46.14 -21.20 -14.83 46.26 -20.81 -15.74 47.85 -21.58 -13.06 48.03 -22.23 -12.03 47.06 -22.17 -14.22 48.09 -22.67 -15.23 2 0 11.94-999 ?-999 ?-999 ? C1 MPD A 1 mLEU~E 19 48.37 -20.36 -13.27 48.13 -19.95 -14.15 48.38 -19.41 -11.03 48.88 -19.54 -9.92 49.20 -19.70 -12.28 49.77 -18.40 -12.84 3 0 9.26-999 ?-999 ?-999 ? C1 MPD A 1 mALA~E 20 47.13 -18.99 -11.24 46.90 -18.89 -12.20 45.94 -19.95 -9.33 45.78 -19.89 -8.11 46.20 -18.69 -10.15 44.88 -18.16 -10.72 2 0 9.76-999 ?-999 ?-999 ? C1 MPD A 1 mGLN~E 21 45.91 -21.08 -10.02 45.96 -20.97 -11.01 47.00 -22.67 -8.45 46.81 -23.07 -7.30 45.81 -22.39 -9.37 45.71 -23.49 -10.44 2 0 9.36-999 ?-999 ?-999 ? C1 MPD A 1 mGLU~E 22 48.21 -22.48 -8.96 48.20 -22.12 -9.89 49.69 -21.80 -7.03 50.15 -22.22 -5.96 49.44 -22.78 -8.20 50.66 -22.80 -9.15 2 0 5.92-999 ?-999 ?-999 ? C1 MPD A 1 mLEU~E 23 49.42 -20.50 -7.24 49.08 -20.31 -8.16 48.41 -19.33 -5.27 48.49 -18.69 -4.22 49.62 -19.47 -6.20 49.91 -18.10 -6.84 3 0 4.71-999 ?-999 ?-999 ? C1 MPD A 1 mGLY~E 24 47.29 -19.96 -5.64 47.38 -20.49 -6.48 46.18 -19.99 -3.36 45.64 -19.17 -2.61 46.04 -19.86 -4.87-999.99-999.99-999.99 1 0 7.65-999 ?-999 ?-999 ? C1 MPD A 1 mPRO~E 25 46.87 -21.04 -2.91 47.26 -21.63 -3.62 47.76 -20.17 -0.65 47.53 -20.09 0.57 47.04 -21.27 -1.47 47.83 -22.59 -1.42 3 0 6.01-999 ?-999 ?-999 ? O2 MPD A 1 mILE~E 26 48.63 -19.36 -1.27 48.71 -19.52 -2.26 48.84 -16.93 -0.73 49.38 -15.95 -0.19 49.39 -18.34 -0.54 50.91 -18.39 -0.83 3 0 -5.77-999 ?-999 ?-999 ? O2 MPD A 1s mMETE 27 47.74 -16.84 -1.49 47.47 -17.71 -1.89 46.19 -15.18 -0.47 45.60 -16.01 0.21 47.01 -15.59 -1.70 46.02 -15.77 -2.85 2 0 8.97-999 ?-999 ?-999 ? C1 MPD A 1 mGLY~E 28 46.11 -13.87 -0.22 46.72 -13.30 -0.77 43.76 -13.66 0.43 43.41 -13.67 -0.76 45.21 -13.36 0.80-999.99-999.99-999.99 1 0 12.38-999 ?-999 ?-999 ? O2 MPD A 1 mASP~E 29 42.92 -13.92 1.44 43.36 -13.91 2.34 40.80 -13.14 0.34 39.83 -13.48 -0.37 41.48 -14.17 1.23 40.74 -14.18 2.57 2 0 14.59-999 ?-999 ?-999 ? O2 MPD A 1 mASN~E 30 41.27 -11.89 0.40 42.02 -11.77 1.06 41.62 -10.51 -1.65 41.54 -9.42 -2.22 40.74 -10.81 -0.43 40.53 -9.52 0.41 2 0 16.92-999 ?-999 ?-999 ? C1 MPD A 1 mGLU~E 31 42.42 -11.50 -2.05 42.25 -12.37 -1.59 43.28 -12.21 -4.26 42.94 -13.40 -4.12 43.45 -11.30 -3.07 44.86 -11.52 -2.51 2 0 14.18-999 ?-999 ?-999 ? C1 MPD A 1 mGLN~E 32 43.59 -11.65 -5.42 43.97 -10.73 -5.35 44.46 -11.94 -7.67 44.87 -10.78 -7.72 43.39 -12.32 -6.68 42.02 -11.91 -7.24 2 0 13.70-999 ?-999 ?-999 ? C1 MPD A 1 mLEU^E 33 44.92 -12.91 -8.44 44.58 -13.81 -8.18 45.19 -11.77 -10.59 44.00 -11.93 -10.91 45.85 -12.69 -9.56 46.19 -14.03 -10.20 3 0 12.64-999 ?-999 ?-999 ? C1 MPD A 1 mALA^E 34 45.97 -10.83 -11.11 46.88 -10.80 -10.70 46.24 -10.28 -13.48 45.60 -10.63 -14.46 45.53 -9.94 -12.18 45.79 -8.48 -11.80 2 0 15.93-999 ?-999 ?-999 ? C1 MPD A 1 mLEU^E 35 47.57 -10.17 -13.47 47.94 -10.02 -12.54 49.76 -10.86 -14.26 50.14 -10.80 -13.10 48.43 -10.24 -14.66 48.77 -8.84 -15.18 3 0 15.95-999 ?-999 ?-999 ? C1 MPD A 1 mALA^E 36 50.47 -11.41 -15.24 49.98 -11.44 -16.11 52.61 -11.69 -16.33 52.03 -11.73 -17.42 51.82 -11.92 -15.05 51.80 -13.40 -14.69 2 0 14.33-999 ?-999 ?-999 ? C1 MPD A 1 mTYR^E 37 53.91 -11.46 -16.19 54.20 -11.38 -15.24 56.01 -12.22 -17.11 56.52 -12.31 -16.00 54.81 -11.32 -17.33 55.35 -9.90 -17.45 3 0 15.50-999 ?-999 ?-999 ? O4 MPD E 6 mARG^E 38 56.47 -12.87 -18.18 55.86 -12.83 -18.97 58.85 -12.53 -18.38 58.76 -11.71 -19.27 57.75 -13.56 -18.17 57.80 -14.59 -19.30 2 0 16.42-999 ?-999 ?-999 ? C1 MPD A 1 mVAL^E 39 59.88 -12.60 -17.55 59.76 -13.25 -16.81 62.25 -12.76 -17.67 62.82 -13.00 -16.60 61.09 -11.78 -17.73 61.19 -10.65 -16.64 3 0 15.25-999 ?-999 ?-999 ? O4 MPD E 6 mILE~E 40 62.57 -13.36 -18.82 62.05 -13.00 -19.60 62.93 -15.71 -18.41 61.80 -16.03 -18.82 63.58 -14.42 -18.95 64.97 -14.04 -18.30 3 0 17.94-999 ?-999 ?-999 ? O4 MPD E 6 mARG~E 41 63.59 -16.42 -17.48 64.49 -16.05 -17.25 62.29 -17.31 -15.57 61.82 -18.21 -14.85 63.02 -17.64 -16.88 64.13 -18.68 -16.63 2 0 16.18-999 ?-999 ?-999 ? C1 MPD A 1 mASP^E 42 62.18 -16.02 -15.28 62.63 -15.41 -15.93 60.15 -14.93 -14.45 59.81 -14.73 -15.63 61.47 -15.56 -14.09 62.32 -14.57 -13.32 2 0 13.83-999 ?-999 ?-999 ? C1 MPD A 1 mMETE 43 59.38 -14.61 -13.41 59.80 -14.75 -12.51 57.79 -12.93 -12.69 58.20 -12.93 -11.53 58.06 -14.11 -13.60 57.07 -15.22 -13.32 2 0 12.57-999 ?-999 ?-999 ? C1 MPD A 1 mPHE^E 44 57.10 -11.95 -13.24 57.00 -12.03 -14.24 55.05 -11.07 -12.43 54.37 -10.91 -13.44 56.54 -10.85 -12.50 56.74 -9.55 -13.25 3 0 13.56-999 ?-999 ?-999 ? C1 MPD A 1 mVAL^E 45 54.53 -11.42 -11.26 55.20 -11.50 -10.53 52.50 -10.47 -10.36 52.95 -10.12 -9.28 53.12 -11.65 -11.09 52.91 -12.92 -10.27 3 0 11.74-999 ?-999 ?-999 ? C1 MPD A 1 mPHE^E 46 51.46 -9.86 -10.94 51.22 -10.22 -11.84 49.37 -9.20 -9.80 48.49 -9.57 -10.59 50.76 -8.76 -10.30 50.61 -7.61 -11.27 3 0 14.10-999 ?-999 ?-999 ? C1 MPD A 1 mTHR^E 47 49.17 -9.16 -8.48 49.99 -8.95 -7.95 47.21 -8.08 -7.56 47.74 -7.02 -7.89 47.87 -9.42 -7.89 47.97 -10.34 -6.64 2 0 13.56-999 ?-999 ?-999 ? C1 MPD A 1 mASN~E 48 46.04 -8.12 -6.91 45.65 -9.03 -6.77 46.17 -6.23 -5.30 46.01 -5.03 -5.04 45.43 -6.87 -6.47 43.93 -7.01 -6.17 2 0 16.61-999 ?-999 ?-999 ? C1 MPD A 1 mLYS~E 49 47.05 -7.00 -4.64 47.19 -7.91 -5.04 49.26 -6.41 -3.52 49.85 -5.68 -2.75 47.74 -6.52 -3.44 47.31 -7.40 -2.28 2 0 15.79-999 ?-999 ?-999 ? C1 MPD A 1 mARG^E 50 49.90 -7.09 -4.46 49.31 -7.55 -5.12 51.96 -7.62 -5.79 51.29 -8.37 -6.53 51.38 -7.13 -4.47 51.87 -8.09 -3.39 2 0 14.22-999 ?-999 ?-999 ? C1 MPD A 1 mLEU^E 51 53.20 -7.22 -6.03 53.49 -6.45 -5.47 54.78 -9.04 -6.40 55.46 -8.90 -5.38 54.05 -7.84 -7.02 55.07 -6.81 -7.54 3 0 13.64-999 ?-999 ?-999 ? C1 MPD A 1 mILE^E 52 54.66 -10.20 -7.02 53.97 -10.19 -7.75 56.50 -11.69 -7.73 56.16 -12.02 -8.88 55.46 -11.38 -6.65 54.59 -12.66 -6.41 3 0 10.27-999 ?-999 ?-999 ? C1 MPD A 1 mLEU^E 53 57.77 -11.58 -7.35 57.91 -11.20 -6.44 59.11 -13.45 -7.93 59.51 -13.81 -6.82 58.85 -12.00 -8.22 60.11 -11.17 -8.01 3 0 11.32-999 ?-999 ?-999 ? C1 MPD A 1 mILE^E 54 58.87 -14.29 -8.95 58.52 -13.85 -9.78 60.32 -16.04 -9.69 60.27 -15.98 -10.92 59.10 -15.71 -8.85 57.88 -16.53 -9.31 3 0 9.05-999 ?-999 ?-999 ? C1 MPD A 1 mASP^E 55 61.42 -16.35 -9.01 61.28 -16.41 -8.02 63.09 -18.03 -9.34 62.93 -18.48 -8.21 62.71 -16.59 -9.65 63.76 -15.58 -9.10 2 0 11.58-999 ?-999 ?-999 ? C1 MPD A 1 mLYS~E 56 63.53 -18.78 -10.34 63.49 -18.31 -11.23 65.55 -20.20 -10.12 66.19 -19.16 -9.91 64.03 -20.17 -10.14 63.48 -21.12 -11.20 2 0 11.63-999 ?-999 ?-999 ? C3 MPD A 1 mGLY~E 61 66.32 -25.96 -10.50 66.49 -25.16 -11.08 64.86 -26.97 -8.76 64.03 -26.05 -8.96 66.09 -27.13 -9.65-999.99-999.99-999.99 1 0 13.70-999 ?-999 ?-999 ? C3 MPD A 1 mLYS~E 62 64.76 -27.83 -7.74 65.55 -28.44 -7.67 63.45 -26.59 -5.94 62.61 -26.57 -5.02 63.60 -27.86 -6.82 63.66 -29.12 -5.94 2 0 10.81-999 ?-999 ?-999 ? C3 MPD A 1 mLYS~E 63 64.23 -25.55 -6.23 64.71 -25.63 -7.10 63.86 -23.13 -6.06 64.43 -22.67 -7.07 64.36 -24.39 -5.36 65.82 -24.26 -4.95 2 0 9.33-999 ?-999 ?-999 ? C5 MPD A 1 mVAL~E 64 62.78 -22.56 -5.52 62.45 -23.01 -4.69 61.94 -20.32 -5.04 61.69 -20.66 -3.88 62.14 -21.37 -6.12 60.78 -21.71 -6.77 3 0 7.54-999 ?-999 ?-999 ? C5 MPD A 1 mSER^E 65 62.08 -19.06 -5.42 62.34 -18.93 -6.38 60.60 -17.18 -4.90 60.36 -16.86 -6.07 61.86 -17.96 -4.49 63.12 -17.08 -4.40 2 0 7.22-999 ?-999 ?-999 ? C5 MPD A 1 mTYR^E 66 59.77 -16.90 -3.90 60.04 -17.28 -3.02 58.77 -14.85 -3.25 58.64 -14.88 -2.01 58.58 -16.11 -4.09 57.34 -16.91 -3.65 3 0 -6.53-999 ?-999 ?-999 ? C5 MPD A 1s mHIS^E 67 59.11 -13.77 -3.94 59.14 -13.91 -4.93 58.24 -11.53 -3.50 58.01 -11.04 -4.61 59.40 -12.49 -3.30 60.72 -11.94 -3.84 3 0 9.70-999 ?-999 ?-999 ? C5 MPD A 1 mSER^E 68 57.50 -11.27 -2.42 57.82 -11.74 -1.59 56.72 -8.95 -2.08 57.36 -8.72 -1.07 56.35 -10.38 -2.44 55.26 -10.87 -1.48 2 0 11.22-999 ?-999 ?-999 ? C5 MPD A 1 mVAL^E 69 56.31 -8.02 -2.93 55.86 -8.40 -3.74 55.10 -5.96 -2.69 54.48 -5.85 -3.75 56.48 -6.57 -2.70 57.38 -5.95 -3.77 3 0 14.98-999 ?-999 ?-999 ? C1 MPD A 1 mPRO^E 70 54.57 -5.63 -1.50 55.12 -5.83 -0.69 53.29 -3.67 -2.21 54.30 -2.99 -2.21 53.25 -5.00 -1.48 52.94 -4.81 0.00 3 0 16.42-999 ?-999 ?-999 ? C1 MPD A 1 mTYR~E 71 52.19 -3.31 -2.87 51.42 -3.93 -2.79 52.47 -0.92 -2.75 53.25 -0.07 -3.11 52.20 -2.08 -3.65 50.89 -1.88 -4.42 3 0 17.89-999 ?-999 ?-999 ? O4 MPD D 3 mLYS~E 72 51.86 -0.94 -1.56 51.31 -1.75 -1.39 53.43 0.35 -0.08 53.69 1.35 0.54 52.01 0.14 -0.60 51.03 -0.04 0.57 2 0 16.21-999 ?-999 ?-999 ? O4 MPD D 3 mALA~E 73 54.33 -0.60 -0.31 53.95 -1.40 -0.77 56.65 0.08 -1.03 57.81 0.38 -0.77 55.74 -0.47 0.08 56.27 -1.80 0.57 2 0 12.81-999 ?-999 ?-999 ? O4 MPD D 3 mILE^E 74 56.12 0.22 -2.25 55.17 -0.08 -2.32 56.92 2.31 -3.23 55.87 2.95 -3.23 56.92 0.79 -3.37 56.35 0.41 -4.77 3 0 12.51-999 ?-999 ?-999 ? C1 MPD D 7 mTHR^E 75 58.09 2.90 -3.06 58.87 2.29 -3.17 58.39 5.16 -4.03 57.82 6.24 -4.20 58.17 4.34 -2.76 59.31 4.62 -1.79 2 0 9.60-999 ?-999 ?-999 ? C1 MPD D 7 mHIS^E 76 59.24 4.63 -4.91 59.72 3.83 -4.57 60.08 4.16 -7.13 60.46 3.09 -6.66 59.43 5.20 -6.24 60.26 6.50 -6.20 3 0 8.51-999 ?-999 ?-999 ? C1 MPD D 7 mPHE^E 77 60.19 4.47 -8.41 59.90 5.40 -8.64 61.19 4.26 -10.61 60.84 5.38 -10.88 60.70 3.54 -9.38 59.64 2.46 -9.75 3 0 8.91-999 ?-999 ?-999 ? O2 MPD D 7 mGLU^E 78 62.04 3.58 -11.36 62.16 2.63 -11.08 62.99 3.12 -13.54 63.35 1.99 -13.20 62.72 4.18 -12.48 64.06 4.77 -12.04 2 0 8.85-999 ?-999 ?-999 ? C5 MPD E 6 mVAL^E 79 62.83 3.48 -14.81 62.40 4.38 -14.93 64.23 3.43 -16.76 63.94 4.54 -17.22 63.24 2.64 -15.92 62.02 2.16 -16.79 3 0 5.76-999 ?-999 ?-999 ? C5 MPD E 6 mGLU^E 80 65.43 2.87 -16.92 65.51 2.00 -16.44 66.78 2.60 -18.95 66.88 1.39 -18.80 66.50 3.47 -17.73 67.76 3.61 -16.88 2 0 6.34-999 ?-999 ?-999 ? C5 MPD E 6 mTHR~E 81 66.90 3.22 -20.13 66.84 4.21 -20.04 68.34 3.05 -22.14 68.94 4.06 -21.74 67.09 2.53 -21.41 65.86 2.73 -22.34 2 0 -6.02-999 ?-999 ?-999 ? C5 MPD E 6s mMETE 87 68.96 -2.17 -27.40 68.96 -2.51 -28.34 67.96 -2.40 -25.13 66.77 -2.58 -25.48 68.96 -1.66 -26.03 68.65 -0.15 -26.01 2 0 10.62-999 ?-999 ?-999 ? C5 MPD E 6 mASP~E 88 68.44 -2.81 -23.95 69.43 -2.71 -23.86 67.19 -2.22 -21.98 67.69 -1.09 -22.13 67.60 -3.37 -22.90 68.37 -4.41 -22.11 2 0 9.72-999 ?-999 ?-999 ? C5 MPD E 6 mALA^E 89 66.27 -2.48 -21.04 65.83 -3.38 -21.12 66.29 -2.10 -18.64 66.52 -3.31 -18.52 65.96 -1.50 -20.00 64.52 -1.08 -20.06 2 0 7.19-999 ?-999 ?-999 ? C5 MPD E 6 mGLU^E 90 66.36 -1.24 -17.63 66.25 -0.28 -17.89 65.53 -1.02 -15.39 65.32 0.17 -15.50 66.57 -1.69 -16.27 67.94 -1.27 -15.78 2 0 9.09-999 ?-999 ?-999 ? C5 MPD E 6 mLEU^E 91 64.92 -1.80 -14.51 65.22 -2.75 -14.53 64.47 -1.33 -12.18 65.00 -2.35 -11.70 63.92 -1.31 -13.60 62.66 -2.18 -13.69 3 0 9.53-999 ?-999 ?-999 ? C5 MPD E 6 mLYS^E 92 64.32 -0.19 -11.50 64.01 0.58 -12.06 63.28 0.19 -9.39 62.52 1.08 -9.79 64.58 -0.08 -10.08 65.56 1.06 -9.78 2 0 9.17-999 ?-999 ?-999 ? O2 MPD D 7 mLEU^E 93 63.02 -0.60 -8.35 63.72 -1.30 -8.21 62.35 -0.22 -6.11 63.04 -1.06 -5.54 61.84 -0.46 -7.51 61.01 -1.75 -7.49 3 0 9.82-999 ?-999 ?-999 ? O2 MPD D 7 mTRP^E 94 62.07 0.95 -5.56 61.50 1.56 -6.10 61.49 0.93 -3.27 60.31 1.12 -3.59 62.60 1.24 -4.24 63.02 2.70 -4.12 3 0 -7.82-999 ?-999 ?-999 ? O2 MPD D 7s mILE^E 95 61.89 0.50 -2.07 62.87 0.58 -1.91 61.10 0.72 0.25 62.18 1.06 0.70 60.96 -0.04 -1.08 61.21 -1.55 -0.84 3 0 9.13-999 ?-999 ?-999 ? O4 MPD D 3 mSER~E 96 59.95 0.98 0.86 59.15 0.67 0.35 60.88 1.12 3.13 61.03 -0.08 3.29 59.87 1.65 2.13 58.44 1.50 2.70 2 0 7.79-999 ?-999 ?-999 ? O4 MPD D 3 mGLY~E 97 61.57 2.03 3.80 61.48 2.96 3.44 63.76 1.13 4.64 64.40 0.61 5.55 62.39 1.69 4.95-999.99-999.99-999.99 1 0 -4.64-999 ?-999 ?-999 ? CM MPD D 3s mGLN~E 98 64.19 1.23 3.37 63.53 1.64 2.74 66.13 1.59 1.82 65.45 2.12 0.94 65.52 0.77 2.94 65.54 -0.72 2.58 2 0 3.84-999 ?-999 ?-999 ? O4 MPD D 3 mLYS~E 99 67.46 1.69 1.88 67.87 1.19 2.64 68.19 1.80 -0.48 67.91 2.45 -1.48 68.23 2.45 0.92 69.66 2.54 1.45 2 0 -4.22-999 ?-999 ?-999 ? O4 MPD D 3s mASP~E 100 68.44 0.50 -0.54 68.41 0.02 0.34 67.47 -0.54 -2.56 66.54 -1.08 -1.97 68.73 -0.14 -1.80 69.62 -1.36 -1.59 2 0 7.83-999 ?-999 ?-999 ? O4 MPD D 3 mPRO~E 101 67.46 -0.30 -3.89 68.26 0.18 -4.25 66.41 -2.21 -5.06 67.49 -2.81 -4.97 66.31 -0.73 -4.70 66.46 0.12 -5.97 3 0 7.90-999 ?-999 ?-999 ? O2 MPD D 7 mLEU^E 102 65.28 -2.79 -5.47 64.45 -2.32 -5.19 65.63 -3.62 -7.71 65.04 -2.69 -8.26 65.30 -4.01 -6.26 63.96 -4.72 -6.23 3 0 11.34-999 ?-999 ?-999 ? O2 MPD D 7 mVAL^E 103 66.54 -4.33 -8.32 66.90 -5.09 -7.78 66.71 -5.21 -10.58 67.04 -6.35 -10.24 66.98 -4.01 -9.67 68.44 -3.62 -9.68 3 0 11.90-999 ?-999 ?-999 ? O2 MPD D 7 mLYS^E 104 66.04 -4.96 -11.70 65.80 -4.00 -11.83 66.02 -5.59 -14.05 65.56 -4.55 -14.50 65.70 -6.02 -12.63 64.21 -6.40 -12.51 2 0 13.75-999 ?-999 ?-999 ? C5 MPD E 6 mGLU^E 105 66.82 -6.41 -14.73 67.18 -7.17 -14.20 65.95 -6.69 -16.97 65.54 -7.84 -16.83 67.11 -6.17 -16.13 68.42 -6.86 -16.54 2 0 12.62-999 ?-999 ?-999 ? C5 MPD E 6 mLEU^E 106 65.41 -5.82 -17.81 65.84 -4.91 -17.79 64.89 -6.20 -20.08 64.98 -5.18 -20.79 64.30 -6.14 -18.69 63.22 -5.05 -18.61 3 0 10.66-999 ?-999 ?-999 ? C5 MPD E 6 mLYS~E 107 65.31 -7.40 -20.49 65.12 -8.15 -19.86 65.04 -7.36 -22.96 63.81 -7.43 -22.79 66.00 -7.54 -21.78 66.72 -8.89 -21.86 2 0 12.24-999 ?-999 ?-999 ? O4 MPD E 6 mLYS~E 108 65.59 -7.07 -24.15 66.57 -6.85 -24.10 63.97 -8.39 -25.41 64.51 -9.48 -25.23 64.81 -7.10 -25.39 65.73 -7.04 -26.62 2 0 11.68-999 ?-999 ?-999 ? O4 MPD E 6 mGLY~E 109 62.65 -8.24 -25.56 62.37 -7.30 -25.72 60.69 -9.15 -24.37 59.52 -9.51 -24.50 61.71 -9.38 -25.48-999.99-999.99-999.99 1 0 12.74-999 ?-999 ?-999 ? O4 MPD E 6 mTHR~E 110 61.14 -8.57 -23.27 62.12 -8.38 -23.28 59.29 -7.13 -22.56 59.66 -6.23 -23.31 60.26 -8.24 -22.15 61.10 -7.79 -20.93 2 0 10.98-999 ?-999 ?-999 ? O4 MPD E 6 mASP~E 111 58.05 -7.21 -22.09 57.86 -8.05 -21.58 57.38 -4.99 -21.32 56.78 -4.89 -20.24 57.08 -6.15 -22.31 55.65 -6.69 -22.16 2 0 9.12-999 ?-999 ?-999 ? O4 MPD E 6 mVAL~E 112 58.31 -4.13 -21.71 58.67 -4.31 -22.63 57.64 -1.98 -20.64 57.43 -1.53 -19.51 58.76 -3.01 -20.86 60.09 -2.33 -21.40 3 0 5.88-999 ?-999 ?-999 ? O4 MPD E 6 mVAL~E 113 56.91 -1.63 -21.69 57.17 -2.08 -22.54 54.69 -1.21 -20.71 54.17 -0.50 -19.85 55.82 -0.66 -21.57 55.29 -0.22 -22.93 3 0 4.87-999 ?-999 ?-999 ? O4 MPD E 6 mGLY~E 114 54.31 -2.46 -20.93 54.81 -2.91 -21.68 53.58 -3.17 -18.65 52.73 -2.90 -17.80 53.26 -3.09 -20.14-999.99-999.99-999.99 1 0 8.62-999 ?-999 ?-999 ? O4 MPD E 6 mILE~E 115 54.81 -3.58 -18.33 55.39 -3.82 -19.10 55.08 -2.25 -16.29 54.62 -2.15 -15.16 55.21 -3.63 -16.93 56.64 -4.22 -16.73 3 0 9.19-999 ?-999 ?-999 ? O4 MPD E 6 mGLN~E 116 55.46 -1.20 -17.02 55.75 -1.42 -17.95 54.02 0.65 -16.26 53.74 1.30 -15.27 55.44 0.17 -16.48 56.15 1.16 -17.41 2 0 -7.34-999 ?-999 ?-999 ? O4 MPD E 6s mLYS~E 117 53.14 0.33 -17.22 53.54 -0.17 -17.99 51.07 0.00 -15.93 50.32 0.62 -15.18 51.72 0.67 -17.13 51.00 0.24 -18.40 2 0 8.96-999 ?-999 ?-999 ? CM MPD E 6 mTHR~E 118 51.39 -1.28 -15.74 52.02 -1.65 -16.42 51.34 -1.54 -13.29 50.57 -1.48 -12.34 50.83 -2.05 -14.64 51.11 -3.58 -14.81 2 0 12.30-999 ?-999 ?-999 ? O4 MPD E 6 mILE~E 119 52.62 -1.18 -13.20 53.16 -1.35 -14.02 52.40 0.69 -11.64 51.95 0.86 -10.51 53.15 -0.59 -11.97 54.67 -0.35 -12.05 3 0 12.37-999 ?-999 ?-999 ? O4 MPD E 6 mALA~E 120 52.23 1.54 -12.64 52.69 1.28 -13.49 49.99 2.46 -12.09 49.50 3.02 -11.12 51.43 2.77 -12.50 51.47 3.60 -13.79 2 0 12.17-999 ?-999 ?-999 ? O2 MPD E 6 mASN~E 121 49.31 1.59 -12.83 49.84 1.18 -13.57 47.65 0.76 -11.15 46.65 1.12 -10.51 47.88 1.30 -12.54 47.28 0.31 -13.53 2 0 14.57-999 ?-999 ?-999 ? CM MPD E 6 mPHE~E 122 48.55 -0.10 -10.68 49.37 -0.18 -11.24 48.89 -0.16 -8.20 48.42 -0.42 -7.11 48.31 -0.84 -9.45 48.86 -2.28 -9.55 3 0 17.20-999 ?-999 ?-999 ? O4 MPD E 6 mSER~E 123 49.88 0.72 -8.35 50.17 0.86 -9.30 50.04 2.86 -7.01 49.87 3.31 -5.88 50.48 1.40 -7.19 52.00 1.32 -7.23 2 0 17.25-999 ?-999 ?-999 ? C4 MPD E 6 mLEU~E 124 49.82 3.58 -8.09 49.94 3.09 -8.96 47.95 5.15 -7.68 47.07 4.48 -8.23 49.44 4.99 -7.99 49.81 5.76 -9.27 3 0 16.62-999 ?-999 ?-999 ? O2 MPD E 6