#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2pfu n ASP 44 N 0.00 -0.54 -4.60 7.83 2.03 -1.26 -5.16 116.55 114.85 2pfu n ASP 44 Ca 0.00 -1.26 -0.34 0.00 0.52 0.00 0.00 54.79 53.70 2pfu n ASP 44 Cb 0.00 0.87 -0.11 0.00 -0.72 0.00 0.00 41.12 41.16 2pfu n ASP 44 CO 0.00 0.00 0.00 0.54 -1.92 0.00 0.00 177.20 175.82 2pfu s VAL 45 N -2.36 4.07 -0.12 5.18 0.11 -1.26 -5.11 120.40 120.92 2pfu s VAL 45 Ca 0.08 -0.32 -0.07 0.00 -2.93 0.00 0.00 61.98 58.73 2pfu s VAL 45 Cb -0.01 -2.73 0.04 0.00 -1.53 0.00 0.00 36.38 32.15 2pfu s VAL 45 CO 0.01 0.56 0.28 -0.75 -3.33 0.00 0.00 175.10 171.88 2pfu s LYS 46 N -0.40 0.27 0.00 1.54 2.47 -1.26 -5.16 119.74 117.20 2pfu s LYS 46 Ca 0.07 0.53 0.06 0.00 -1.56 0.00 0.00 55.97 55.07 2pfu s LYS 46 Cb -0.12 -0.02 -0.02 0.00 -1.46 0.00 0.00 37.83 36.21 2pfu s LYS 46 CO 0.02 -0.13 -0.18 0.08 0.16 0.00 0.00 175.35 175.30 2pfu s VAL 47 N 0.96 1.46 0.39 4.02 1.01 -1.26 -5.14 120.40 121.84 2pfu s VAL 47 Ca -0.07 -0.90 -0.07 0.00 0.00 0.00 0.00 61.98 60.94 2pfu s VAL 47 Cb -0.08 -1.24 -0.05 0.00 0.00 0.00 0.00 36.38 35.01 2pfu s VAL 47 CO -0.07 0.32 0.71 0.20 0.00 0.00 0.00 175.10 176.27 2pfu s ASN 48 N -0.67 6.43 -0.66 3.32 0.01 -1.26 -4.55 114.94 117.56 2pfu s ASN 48 Ca 0.07 0.95 -0.08 0.00 -0.71 0.00 0.00 52.86 53.09 2pfu s ASN 48 Cb -0.07 -2.25 0.01 0.00 0.41 0.00 0.00 41.25 39.35 2pfu s ASN 48 CO 0.00 -0.39 0.65 -0.11 -1.51 0.00 0.00 177.10 175.74 2pfu n LEU 49 N -1.47 -5.46 -4.77 0.60 7.94 -1.26 -4.93 117.00 107.64 2pfu n LEU 49 Ca 0.01 -0.16 -0.36 0.00 -1.11 0.00 0.00 56.01 54.38 2pfu n LEU 49 Cb 0.54 -2.77 -0.01 0.00 0.53 0.00 0.00 43.42 41.72 2pfu n LEU 49 CO 0.49 -0.93 0.82 -2.16 -1.11 0.00 0.00 177.39 174.50 2pfu s PRO 50 N -3.31 3.65 -0.30 1.96 0.04 -1.26 -4.45 135.00 131.32 2pfu s PRO 50 Ca 0.10 1.73 -0.04 0.00 0.04 0.00 0.00 61.00 62.83 2pfu s PRO 50 Cb -0.02 -2.30 0.00 0.00 0.04 0.00 0.00 34.50 32.23 2pfu s PRO 50 CO 0.80 -0.63 0.14 0.00 0.04 0.00 0.00 177.00 177.35 2pfu n ALA 51 N -0.71 -3.34 -2.71 8.56 0.00 -1.26 -4.93 120.51 116.13 2pfu n ALA 51 Ca 0.08 0.60 -0.38 0.00 0.00 0.00 0.00 53.44 53.75 2pfu n ALA 51 Cb 0.49 -1.54 0.01 0.00 0.00 0.00 0.00 19.45 18.41 2pfu n ALA 51 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 2pfu n SER 52 N 0.39 6.76 -3.93 0.00 7.64 -1.26 -4.97 113.62 118.25 2pfu n SER 52 Ca 0.03 -3.69 -0.09 0.00 1.01 0.00 0.00 58.87 56.13 2pfu n SER 52 Cb 0.10 -1.04 -0.09 0.00 -1.01 0.00 0.00 64.21 62.18 2pfu n SER 52 CO 0.00 0.00 0.00 0.28 -3.01 0.00 0.00 175.04 172.31 2pfu s THR 53 N -4.35 0.15 0.24 0.44 -1.32 -1.26 -5.15 115.64 104.39 2pfu s THR 53 Ca 0.41 -1.26 -0.26 0.00 -1.21 0.00 0.00 61.69 59.37 2pfu s THR 53 Cb 0.21 -1.21 -0.09 0.00 -1.51 0.00 0.00 72.50 69.90 2pfu s THR 53 CO -0.13 -0.70 0.86 -0.44 -2.21 0.00 0.00 174.62 172.01 2pfu s SER 54 N -2.59 7.42 0.35 8.08 0.01 -1.26 -5.07 113.70 120.65 2pfu s SER 54 Ca 0.02 1.76 -0.00 0.00 1.31 0.00 0.00 55.95 59.03 2pfu s SER 54 Cb 0.03 -2.54 -0.03 0.00 0.21 0.00 0.00 66.02 63.68 2pfu s SER 54 CO -0.08 0.10 0.57 0.42 0.41 0.00 0.00 173.24 174.66 2pfu s THR 55 N -1.33 5.08 0.04 1.44 -4.23 -1.26 -5.05 115.64 110.34 2pfu s THR 55 Ca 0.42 -0.37 -0.31 0.00 -1.18 0.00 0.00 61.69 60.25 2pfu s THR 55 Cb -0.22 -3.85 -0.06 0.00 1.34 0.00 0.00 72.50 69.70 2pfu s THR 55 CO 0.27 -0.57 1.41 -2.16 -0.54 0.00 0.00 174.62 173.03 2pfu s PRO 56 N -4.31 4.29 -0.47 3.99 0.04 -1.26 -4.97 135.00 132.31 2pfu s PRO 56 Ca 0.41 2.02 0.07 0.00 0.04 0.00 0.00 61.00 63.54 2pfu s PRO 56 Cb -0.10 -3.48 0.24 0.00 0.04 0.00 0.00 34.50 31.20 2pfu s PRO 56 CO 0.36 -0.54 0.57 0.94 0.04 0.00 0.00 177.00 178.37 2pfu n GLN 57 N 4.97 1.22 -1.16 4.56 7.27 -1.26 -5.12 117.38 127.85 2pfu n GLN 57 Ca 0.13 -3.67 -0.29 0.00 0.07 0.00 0.00 57.00 53.25 2pfu n GLN 57 Cb 0.43 -1.57 0.18 0.00 2.41 0.00 0.00 30.24 31.69 2pfu n GLN 57 CO 0.00 0.00 0.00 -1.25 0.07 0.00 0.00 177.06 175.88 2pfu s PRO 58 N -1.46 0.29 -0.42 3.69 0.04 -1.26 -5.05 135.00 130.83 2pfu s PRO 58 Ca 0.36 0.47 0.07 0.00 0.04 0.00 0.00 61.00 61.94 2pfu s PRO 58 Cb 0.15 -1.72 0.23 0.00 0.04 0.00 0.00 34.50 33.19 2pfu s PRO 58 CO -0.09 -2.82 0.57 0.54 0.04 0.00 0.00 177.00 175.24 2pfu n ARG 59 N -4.23 0.60 -1.19 4.56 3.00 -1.26 -5.14 116.66 113.00 2pfu n ARG 59 Ca 0.05 -2.82 -0.29 0.00 -0.01 0.00 0.00 57.85 54.77 2pfu n ARG 59 Cb 0.57 -1.38 0.15 0.00 0.00 0.00 0.00 32.46 31.80 2pfu n ARG 59 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.63 176.38 2pfu s PRO 60 N -0.39 1.01 0.44 5.56 0.04 -1.26 -5.06 135.00 135.35 2pfu s PRO 60 Ca 0.34 0.73 0.00 0.00 0.04 0.00 0.00 61.00 62.11 2pfu s PRO 60 Cb 0.14 -1.79 -0.01 0.00 0.04 0.00 0.00 34.50 32.89 2pfu s PRO 60 CO -0.15 -2.39 0.66 -1.21 0.04 0.00 0.00 177.00 173.95 2pfu s GLU 61 N -4.94 3.11 0.06 4.56 8.01 -1.26 -5.12 118.70 123.12 2pfu s GLU 61 Ca 0.64 -0.48 -0.09 0.00 0.01 0.00 0.00 54.97 55.05 2pfu s GLU 61 Cb -0.18 -2.57 -0.00 0.00 -4.31 0.00 0.00 34.13 27.07 2pfu s GLU 61 CO 0.57 -0.23 0.18 -1.59 0.01 0.00 0.00 175.26 174.20 2pfu s LYS 62 N -4.53 0.76 0.78 1.61 0.00 -1.26 -5.16 119.74 111.94 2pfu s LYS 62 Ca 0.48 -0.82 -0.11 0.00 0.00 0.00 0.00 55.97 55.52 2pfu s LYS 62 Cb -0.10 0.31 0.06 0.00 0.00 0.00 0.00 37.83 38.10 2pfu s LYS 62 CO 0.38 -0.23 1.09 -1.25 0.00 0.00 0.00 175.35 175.34 2pfu s PRO 63 N -3.27 2.19 -0.25 1.78 0.04 -1.26 -5.02 135.00 129.20 2pfu s PRO 63 Ca 0.00 1.14 -0.14 0.00 0.04 0.00 0.00 61.00 62.05 2pfu s PRO 63 Cb 0.02 -1.89 -0.04 0.00 0.04 0.00 0.00 34.50 32.63 2pfu s PRO 63 CO -0.08 -1.69 0.31 0.08 0.04 0.00 0.00 177.00 175.67 2pfu s VAL 64 N -2.91 5.23 -0.11 -0.36 1.01 -1.26 -5.07 120.40 116.94 2pfu s VAL 64 Ca 0.61 0.46 0.03 0.00 0.00 0.00 0.00 61.98 63.08 2pfu s VAL 64 Cb -0.17 -3.64 0.01 0.00 0.00 0.00 0.00 36.38 32.58 2pfu s VAL 64 CO 0.56 0.23 -0.19 -0.47 0.00 0.00 0.00 175.10 175.23 2pfu s TYR 65 N 1.68 2.25 -0.11 5.22 6.14 -1.26 -2.29 117.35 128.99 2pfu s TYR 65 Ca 0.13 -1.03 -0.04 0.00 0.64 0.00 0.00 57.07 56.77 2pfu s TYR 65 Cb -0.15 -1.56 -0.04 0.00 0.42 0.00 0.00 41.96 40.63 2pfu s TYR 65 CO 0.09 -0.47 0.06 -0.51 0.64 0.00 0.00 175.55 175.35 2pfu s LEU 66 N 0.73 3.90 -0.10 6.97 1.43 0.11 -4.83 118.68 126.89 2pfu s LEU 66 Ca -0.11 0.25 -0.01 0.00 -1.03 0.00 0.00 54.13 53.24 2pfu s LEU 66 Cb -0.16 -1.93 0.03 0.00 0.03 0.00 0.00 46.19 44.16 2pfu s LEU 66 CO 0.02 0.36 -0.05 -0.44 0.23 0.00 0.00 176.35 176.47 2pfu s SER 67 N -0.77 1.97 0.20 2.29 0.01 -1.26 -0.14 113.70 116.00 2pfu s SER 67 Ca 0.12 -0.23 0.11 0.00 1.31 0.00 0.00 55.95 57.26 2pfu s SER 67 Cb -0.12 -0.71 -0.04 0.00 0.21 0.00 0.00 66.02 65.36 2pfu s SER 67 CO 0.03 -0.14 -0.20 -0.69 0.41 0.00 0.00 173.24 172.65 2pfu s VAL 68 N 1.76 2.57 0.03 3.43 1.01 -0.06 -0.14 120.40 128.99 2pfu s VAL 68 Ca 0.04 -1.99 -0.28 0.00 0.00 0.00 0.00 61.98 59.75 2pfu s VAL 68 Cb -0.13 -2.26 0.10 0.00 0.00 0.00 0.00 36.38 34.09 2pfu s VAL 68 CO -0.07 -0.15 1.01 -1.59 0.00 0.00 0.00 175.10 174.30 2pfu s LYS 69 N -2.81 0.84 -0.30 2.72 -2.85 -0.88 -1.12 119.74 115.33 2pfu s LYS 69 Ca 0.23 -0.40 -0.09 0.00 -1.00 0.00 0.00 55.97 54.71 2pfu s LYS 69 Cb -0.08 0.33 0.01 0.00 -2.06 0.00 0.00 37.83 36.03 2pfu s LYS 69 CO 0.12 -0.38 0.25 0.00 0.10 0.00 0.00 175.35 175.44 2pfu n ALA 70 N -0.34 -2.94 -0.32 0.59 0.00 -1.26 -1.20 120.51 115.04 2pfu n ALA 70 Ca -0.07 0.57 0.00 0.00 0.00 0.00 0.00 53.44 53.95 2pfu n ALA 70 Cb 0.61 -1.83 0.00 0.00 0.00 0.00 0.00 19.45 18.23 2pfu n ALA 70 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 2pfu n ASP 71 N 0.43 0.00 -2.68 0.00 8.00 -1.26 -2.97 116.55 118.07 2pfu n ASP 71 Ca 0.02 0.00 -0.05 0.00 0.71 0.00 0.00 54.79 55.47 2pfu n ASP 71 Cb 0.30 0.00 0.07 0.00 -0.02 0.00 0.00 41.12 41.47 2pfu n ASP 71 CO 0.00 0.00 0.00 -0.46 -0.39 0.00 0.00 177.20 176.35 2pfu n ASN 72 N 2.44 -1.50 -4.32 -2.24 6.94 -1.24 -4.79 115.26 110.55 2pfu n ASN 72 Ca 0.00 -2.20 -0.38 0.00 -0.02 0.00 0.00 54.58 51.99 2pfu n ASN 72 Cb 0.00 1.21 -0.12 0.00 -2.36 0.00 0.00 39.78 38.51 2pfu n ASN 72 CO 0.00 0.00 0.00 -0.44 -1.03 0.00 0.00 177.26 175.79 2pfu s SER 73 N -0.54 5.23 0.27 0.53 0.01 -0.34 -4.39 113.70 114.47 2pfu s SER 73 Ca 0.15 -0.87 -0.29 0.00 1.31 0.00 0.00 55.95 56.25 2pfu s SER 73 Cb 0.24 -1.89 -0.09 0.00 0.21 0.00 0.00 66.02 64.49 2pfu s SER 73 CO -0.10 -0.25 1.17 -0.04 0.41 0.00 0.00 173.24 174.43 2pfu s MET 74 N 1.47 4.55 -0.30 12.44 -1.94 -1.23 -2.07 119.30 132.22 2pfu s MET 74 Ca 0.01 1.91 0.02 0.00 -1.71 0.00 0.00 55.69 55.91 2pfu s MET 74 Cb -0.18 -3.18 0.15 0.00 2.01 0.00 0.00 34.83 33.64 2pfu s MET 74 CO 0.03 0.06 0.38 0.12 -0.01 0.00 0.00 175.02 175.60 2pfu s PHE 75 N -0.90 -0.82 0.67 -0.03 2.19 0.79 -2.46 117.98 117.43 2pfu s PHE 75 Ca 0.47 0.08 -0.13 0.00 0.33 0.00 0.00 56.93 57.68 2pfu s PHE 75 Cb -0.34 -0.25 0.00 0.00 -1.31 0.00 0.00 43.02 41.13 2pfu s PHE 75 CO 0.42 -0.97 1.08 0.42 1.83 0.00 0.00 175.22 178.00 2pfu s ILE 76 N 2.37 3.63 0.54 3.12 -1.09 -0.96 -4.38 121.20 124.44 2pfu s ILE 76 Ca 0.10 0.65 0.40 0.00 -2.23 0.00 0.00 60.65 59.58 2pfu s ILE 76 Cb -0.13 -3.22 0.61 0.00 -1.58 0.00 0.00 42.46 38.14 2pfu s ILE 76 CO -0.28 -0.58 1.72 1.23 -1.23 0.00 0.00 174.94 175.81 2pfu h GLY 77 N -0.29 0.09 -5.08 6.18 0.00 -1.96 -2.84 103.07 99.18 2pfu h GLY 77 Ca -0.45 -0.01 -0.21 0.00 0.00 0.00 0.00 47.33 46.66 2pfu h GLY 77 CO 0.55 -0.02 -0.52 -2.01 0.00 0.00 0.00 176.54 174.54 2pfu n ASN 78 N -4.14 -0.80 -2.83 0.19 2.85 -1.26 -5.03 115.26 104.24 2pfu n ASN 78 Ca 0.32 -2.28 -0.01 0.00 -0.11 0.00 0.00 54.58 52.50 2pfu n ASN 78 Cb 1.50 0.46 0.01 0.00 1.24 0.00 0.00 39.78 42.99 2pfu n ASN 78 CO 0.00 0.00 0.00 -0.62 -2.11 0.00 0.00 177.26 174.53 2pfu s ASP 79 N -1.79 -0.84 0.29 1.20 -1.08 -1.07 -5.15 116.67 108.23 2pfu s ASP 79 Ca 0.17 -0.72 -0.29 0.00 -0.52 0.00 0.00 52.55 51.18 2pfu s ASP 79 Cb 0.42 1.09 -0.10 0.00 -1.46 0.00 0.00 42.92 42.87 2pfu s ASP 79 CO -0.09 -0.06 1.24 -2.16 0.52 0.00 0.00 175.17 174.62 2pfu s PRO 80 N 1.40 4.46 0.31 4.34 0.04 -1.26 -2.26 135.00 142.02 2pfu s PRO 80 Ca 0.21 2.05 -0.03 0.00 0.04 0.00 0.00 61.00 63.28 2pfu s PRO 80 Cb 0.04 -3.13 0.01 0.00 0.04 0.00 0.00 34.50 31.46 2pfu s PRO 80 CO -0.10 -0.07 0.45 1.33 0.04 0.00 0.00 177.00 178.66 2pfu n VAL 81 N 1.22 0.00 -4.48 -0.36 0.24 -1.03 -4.93 118.33 109.00 2pfu n VAL 81 Ca 0.01 -1.50 -0.23 0.00 -2.04 0.00 0.00 64.34 60.58 2pfu n VAL 81 Cb 0.43 0.95 -0.10 0.00 -1.47 0.00 0.00 33.84 33.65 2pfu n VAL 81 CO 0.00 0.00 0.00 -0.89 -2.14 0.00 0.00 176.83 173.80 2pfu s THR 82 N -2.72 1.14 -0.74 3.34 2.01 -1.26 -3.53 115.64 113.88 2pfu s THR 82 Ca 0.24 -2.00 0.19 0.00 0.31 0.00 0.00 61.69 60.43 2pfu s THR 82 Cb -0.01 -2.71 0.18 0.00 0.01 0.00 0.00 72.50 69.97 2pfu s THR 82 CO 0.18 0.00 1.58 -0.90 -0.69 0.00 0.00 174.62 174.78 2pfu n ASP 83 N -0.82 0.33 -0.00 3.53 5.75 -1.26 -0.09 116.55 123.99 2pfu n ASP 83 Ca -0.04 0.58 -0.22 0.00 -0.01 0.00 0.00 54.79 55.11 2pfu n ASP 83 Cb 0.66 -0.65 -0.14 0.00 -1.03 0.00 0.00 41.12 39.96 2pfu n ASP 83 CO 0.00 0.00 0.00 -0.08 -0.11 0.00 0.00 177.20 177.01 2pfu h GLU 84 N 0.00 0.25 -0.57 0.11 4.81 -1.95 -3.37 114.58 113.85 2pfu h GLU 84 Ca 0.00 -0.42 0.00 0.00 -0.13 0.00 0.00 59.36 58.81 2pfu h GLU 84 Cb 0.29 0.16 0.00 0.00 0.63 0.00 0.00 28.75 29.83 2pfu h GLU 84 CO 0.00 1.20 0.00 -2.37 -0.73 0.00 0.00 179.01 177.11 2pfu n THR 85 N -3.61 1.67 -0.28 0.32 5.66 -1.11 -4.48 114.28 112.45 2pfu n THR 85 Ca -0.31 -1.22 -0.04 0.00 -3.05 0.00 0.00 64.05 59.43 2pfu n THR 85 Cb 1.00 0.18 0.12 0.00 -1.55 0.00 0.00 70.33 70.09 2pfu n THR 85 CO 0.00 0.00 0.00 -0.03 -3.05 0.00 0.00 175.07 171.99 2pfu h MET 86 N 3.57 1.14 0.05 1.09 -1.53 -0.66 -0.77 114.93 117.81 2pfu h MET 86 Ca 0.00 -0.16 -0.00 0.00 -3.44 0.00 0.00 59.70 56.10 2pfu h MET 86 Cb 1.30 -0.21 0.00 0.00 -0.55 0.00 0.00 31.60 32.14 2pfu h MET 86 CO 0.17 0.87 -0.03 0.82 0.14 0.00 0.00 176.91 178.88 2pfu h ILE 87 N 1.13 1.29 -0.31 1.77 1.08 -1.85 -2.10 117.51 118.52 2pfu h ILE 87 Ca 0.28 -1.39 0.06 0.00 -0.39 0.00 0.00 64.86 63.42 2pfu h ILE 87 Cb 0.10 2.17 -0.06 0.00 -3.07 0.00 0.00 36.82 35.95 2pfu h ILE 87 CO -0.04 0.33 -0.06 0.74 -0.69 0.00 0.00 178.15 178.44 2pfu h THR 88 N -0.72 0.70 0.36 -0.27 2.02 -1.82 0.14 112.91 113.32 2pfu h THR 88 Ca -0.01 -0.01 -0.02 0.00 0.77 0.00 0.00 66.41 67.15 2pfu h THR 88 Cb 0.60 0.68 0.00 0.00 -1.74 0.00 0.00 68.15 67.70 2pfu h THR 88 CO 0.01 0.00 -0.17 0.00 0.37 0.00 0.00 175.52 175.73 2pfu h ALA 89 N 1.31 -0.48 -0.29 6.16 0.00 -1.23 -1.92 119.26 122.81 2pfu h ALA 89 Ca 0.15 -0.12 0.06 0.00 0.00 0.00 0.00 54.91 55.00 2pfu h ALA 89 Cb 0.23 0.19 -0.06 0.00 0.00 0.00 0.00 17.79 18.14 2pfu h ALA 89 CO -0.31 -0.75 -0.12 -0.07 0.00 0.00 0.00 179.25 178.00 2pfu h LEU 90 N -0.53 -0.42 -2.00 0.00 3.38 -1.08 0.48 115.31 115.14 2pfu h LEU 90 Ca -0.05 0.11 0.09 0.00 0.09 0.00 0.00 57.88 58.11 2pfu h LEU 90 Cb 0.40 0.24 -0.01 0.00 0.09 0.00 0.00 40.66 41.38 2pfu h LEU 90 CO 0.08 -0.16 0.22 0.78 0.09 0.00 0.00 178.44 179.45 2pfu h ASN 91 N -0.07 0.00 0.41 -0.43 4.21 -0.63 0.25 115.58 119.31 2pfu h ASN 91 Ca 0.15 0.00 -0.02 0.00 1.21 0.00 0.00 56.30 57.64 2pfu h ASN 91 Cb 0.30 0.00 0.00 0.00 -1.12 0.00 0.00 38.32 37.50 2pfu h ASN 91 CO -0.34 0.00 -0.20 0.00 -1.29 0.00 0.00 177.43 175.60 2pfu h ALA 92 N 1.85 -0.66 0.29 -0.83 0.00 -0.11 0.28 119.26 120.08 2pfu h ALA 92 Ca 0.14 -0.12 -0.01 0.00 0.00 0.00 0.00 54.91 54.92 2pfu h ALA 92 Cb 0.57 0.21 0.00 0.00 0.00 0.00 0.00 17.79 18.58 2pfu h ALA 92 CO -0.00 -0.62 -0.14 -0.07 0.00 0.00 0.00 179.25 178.42 2pfu h LEU 93 N -0.95 -0.33 -1.85 0.00 3.38 -1.08 -2.43 115.31 112.05 2pfu h LEU 93 Ca -0.06 -0.03 -0.01 0.00 0.09 0.00 0.00 57.88 57.87 2pfu h LEU 93 Cb 0.43 0.08 -0.00 0.00 0.09 0.00 0.00 40.66 41.26 2pfu h LEU 93 CO 0.09 -0.19 -0.06 0.71 0.09 0.00 0.00 178.44 179.09 2pfu h THR 94 N -0.44 0.21 -5.03 0.22 1.35 -0.65 -3.47 112.91 105.10 2pfu h THR 94 Ca -0.04 -0.49 -0.31 0.00 -0.55 0.00 0.00 66.41 65.03 2pfu h THR 94 Cb 0.33 1.39 0.13 0.00 -1.73 0.00 0.00 68.15 68.28 2pfu h THR 94 CO 0.06 0.06 -0.60 1.21 -0.25 0.00 0.00 175.52 176.00 2pfu n GLU 95 N -3.26 -6.15 -2.90 4.72 2.13 0.83 -2.92 120.64 113.08 2pfu n GLU 95 Ca -0.01 0.70 -0.11 0.00 0.66 0.00 0.00 57.16 58.40 2pfu n GLU 95 Cb 0.25 -5.31 0.03 0.00 0.27 0.00 0.00 31.44 26.69 2pfu n GLU 95 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 2pfu n GLY 96 N -1.47 0.19 3.11 8.31 0.00 -0.36 -5.01 105.19 109.96 2pfu n GLY 96 Ca -0.10 -0.26 -0.34 0.00 0.00 0.00 0.00 46.02 45.31 2pfu n GLY 96 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2pfu s LYS 97 N -5.46 2.08 -0.18 1.61 1.02 -1.15 -4.92 119.74 112.74 2pfu s LYS 97 Ca 0.24 -1.57 0.18 0.00 0.02 0.00 0.00 55.97 54.84 2pfu s LYS 97 Cb -0.11 -3.27 -0.25 0.00 -0.52 0.00 0.00 37.83 33.69 2pfu s LYS 97 CO 0.30 -0.81 0.13 1.63 -0.92 0.00 0.00 175.35 175.68 2pfu n LYS 98 N 4.51 0.68 -0.29 1.68 5.02 -1.26 -4.34 118.16 124.17 2pfu n LYS 98 Ca -0.06 0.02 0.13 0.00 -2.02 0.00 0.00 58.31 56.38 2pfu n LYS 98 Cb 0.42 -1.55 0.39 0.00 -0.02 0.00 0.00 35.03 34.27 2pfu n LYS 98 CO 0.00 0.00 0.00 -0.44 -0.52 0.00 0.00 177.40 176.44 2pfu h ASP 99 N 0.00 0.65 -1.91 4.39 3.32 -1.92 -3.38 116.42 117.57 2pfu h ASP 99 Ca -0.52 0.05 -0.65 0.00 0.02 0.00 0.00 57.03 55.94 2pfu h ASP 99 Cb 2.21 -0.07 0.04 0.00 0.22 0.00 0.00 39.33 41.73 2pfu h ASP 99 CO 0.03 0.29 0.77 0.41 -1.72 0.00 0.00 179.24 179.03 2pfu n THR 100 N -4.60 0.17 -1.80 0.35 -1.04 -1.26 -4.64 114.28 101.47 2pfu n THR 100 Ca 0.19 -0.03 -0.43 0.00 -2.04 0.00 0.00 64.05 61.74 2pfu n THR 100 Cb 0.54 -1.32 -0.03 0.00 -1.82 0.00 0.00 70.33 67.70 2pfu n THR 100 CO 0.00 0.00 0.00 -0.89 -0.64 0.00 0.00 175.07 173.54 2pfu s THR 101 N 1.89 3.24 -0.18 12.58 2.01 -1.26 -4.81 115.64 129.12 2pfu s THR 101 Ca 0.87 0.26 -0.03 0.00 0.31 0.00 0.00 61.69 63.10 2pfu s THR 101 Cb -0.84 -3.31 -0.01 0.00 0.01 0.00 0.00 72.50 68.35 2pfu s THR 101 CO 0.49 -0.18 -0.07 -0.63 -0.69 0.00 0.00 174.62 173.54 2pfu s ILE 102 N 7.23 3.41 -0.22 1.82 1.01 -1.00 -4.18 121.20 129.28 2pfu s ILE 102 Ca 0.89 -0.51 -0.21 0.00 0.00 0.00 0.00 60.65 60.83 2pfu s ILE 102 Cb -0.29 -2.51 -0.02 0.00 0.01 0.00 0.00 42.46 39.65 2pfu s ILE 102 CO 0.34 0.47 0.64 -0.36 0.00 0.00 0.00 174.94 176.04 2pfu s PHE 103 N 0.88 3.34 -0.55 3.97 0.40 -0.97 -0.42 117.98 124.63 2pfu s PHE 103 Ca -0.01 0.90 -0.20 0.00 -0.60 0.00 0.00 56.93 57.02 2pfu s PHE 103 Cb -0.15 -2.83 0.07 0.00 0.51 0.00 0.00 43.02 40.62 2pfu s PHE 103 CO 0.01 -0.24 0.71 0.12 0.70 0.00 0.00 175.22 176.51 2pfu s PHE 104 N 2.18 2.97 -0.39 0.36 5.36 -0.73 -0.71 117.98 127.03 2pfu s PHE 104 Ca 0.28 -0.59 -0.16 0.00 -0.96 0.00 0.00 56.93 55.50 2pfu s PHE 104 Cb -0.16 -3.78 0.01 0.00 -0.34 0.00 0.00 43.02 38.75 2pfu s PHE 104 CO 0.09 -1.19 0.38 0.50 -1.46 0.00 0.00 175.22 173.54 2pfu s ARG 105 N 2.91 3.24 -0.06 10.12 3.52 0.80 -4.17 118.95 135.31 2pfu s ARG 105 Ca 0.16 -0.70 -0.04 0.00 -0.13 0.00 0.00 55.73 55.02 2pfu s ARG 105 Cb -0.20 -3.91 -0.04 0.00 -1.56 0.00 0.00 34.95 29.24 2pfu s ARG 105 CO 0.11 -0.71 0.15 0.00 -0.81 0.00 0.00 175.30 174.04 2pfu s ALA 106 N 2.00 3.89 0.82 6.12 0.00 -1.26 -0.88 121.76 132.44 2pfu s ALA 106 Ca 0.10 -0.72 -0.12 0.00 0.00 0.00 0.00 51.96 51.23 2pfu s ALA 106 Cb -0.17 -1.90 0.09 0.00 0.00 0.00 0.00 23.12 21.14 2pfu s ALA 106 CO 0.12 0.69 1.15 0.34 0.00 0.00 0.00 175.76 178.06 2pfu s ASP 107 N -1.51 3.76 0.61 0.00 2.15 -0.27 -4.84 116.67 116.57 2pfu s ASP 107 Ca 0.21 2.14 0.32 0.00 0.43 0.00 0.00 52.55 55.65 2pfu s ASP 107 Cb -0.12 -2.56 1.85 0.00 -0.30 0.00 0.00 42.92 41.78 2pfu s ASP 107 CO 0.12 -2.54 2.18 0.11 -0.17 0.00 0.00 175.17 174.87 2pfu h LYS 108 N -1.16 0.00 0.00 4.34 1.57 -1.98 0.24 116.57 119.58 2pfu h LYS 108 Ca -0.45 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.33 2pfu h LYS 108 Cb 1.27 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.58 2pfu h LYS 108 CO 0.47 0.00 -0.08 0.00 -0.57 0.00 0.00 179.45 179.27 2pfu h THR 109 N 0.00 0.00 -3.25 -0.16 1.03 -1.96 -3.45 112.91 105.11 2pfu h THR 109 Ca 0.04 -0.62 -0.53 0.00 -0.01 0.00 0.00 66.41 65.30 2pfu h THR 109 Cb 0.27 1.57 0.04 0.00 -1.07 0.00 0.00 68.15 68.96 2pfu h THR 109 CO -0.00 0.00 0.74 -0.69 -0.01 0.00 0.00 175.52 175.56 2pfu s VAL 110 N -3.14 2.92 0.36 0.00 1.01 0.85 -4.90 120.40 117.51 2pfu s VAL 110 Ca 0.09 0.74 0.01 0.00 0.00 0.00 0.00 61.98 62.82 2pfu s VAL 110 Cb 0.11 -3.47 -0.00 0.00 0.00 0.00 0.00 36.38 33.01 2pfu s VAL 110 CO 0.63 0.10 0.03 0.47 0.00 0.00 0.00 175.10 176.33 2pfu n ASP 111 N 2.88 2.52 0.03 3.32 9.92 -1.26 -4.92 116.55 129.04 2pfu n ASP 111 Ca 0.08 -2.65 0.21 0.00 -0.53 0.00 0.00 54.79 51.90 2pfu n ASP 111 Cb 0.41 0.41 0.73 0.00 -0.64 0.00 0.00 41.12 42.03 2pfu n ASP 111 CO 0.00 0.00 0.00 0.22 0.13 0.00 0.00 177.20 177.55 2pfu h TYR 112 N 1.28 0.00 -0.08 1.24 3.20 -1.98 -1.85 116.97 118.78 2pfu h TYR 112 Ca -0.29 0.00 0.04 0.00 3.14 0.00 0.00 58.73 61.62 2pfu h TYR 112 Cb 0.94 0.00 -0.05 0.00 1.54 0.00 0.00 36.73 39.16 2pfu h TYR 112 CO 0.00 0.00 -0.28 0.93 -1.64 0.00 0.00 178.16 177.17 2pfu h GLU 113 N 0.00 -0.36 0.00 1.82 5.08 -1.99 -1.42 114.58 117.70 2pfu h GLU 113 Ca 0.24 0.02 -0.10 0.00 -1.00 0.00 0.00 59.36 58.52 2pfu h GLU 113 Cb 1.08 0.08 -0.01 0.00 0.50 0.00 0.00 28.75 30.39 2pfu h GLU 113 CO -0.00 -0.24 -0.48 1.15 -1.00 0.00 0.00 179.01 178.44 2pfu h THR 114 N -0.37 1.14 -0.71 1.13 2.02 -1.66 -2.77 112.91 111.69 2pfu h THR 114 Ca 0.09 -1.75 0.00 0.00 0.77 0.00 0.00 66.41 65.51 2pfu h THR 114 Cb 0.50 2.00 -0.04 0.00 -1.74 0.00 0.00 68.15 68.88 2pfu h THR 114 CO -0.29 0.47 0.45 0.25 0.37 0.00 0.00 175.52 176.77 2pfu h LEU 115 N 0.00 0.83 0.01 2.58 6.46 -0.92 -0.92 115.31 123.36 2pfu h LEU 115 Ca -0.00 -0.03 -0.02 0.00 -0.12 0.00 0.00 57.88 57.70 2pfu h LEU 115 Cb 0.96 -0.21 0.00 0.00 -0.73 0.00 0.00 40.66 40.69 2pfu h LEU 115 CO 0.06 0.62 -0.10 -0.03 -0.62 0.00 0.00 178.44 178.37 2pfu h MET 116 N 0.97 0.04 -0.83 1.25 4.05 -1.19 -1.80 114.93 117.43 2pfu h MET 116 Ca 0.26 -0.06 0.15 0.00 -0.28 0.00 0.00 59.70 59.76 2pfu h MET 116 Cb -0.08 0.02 -0.10 0.00 -0.80 0.00 0.00 31.60 30.65 2pfu h MET 116 CO -0.05 0.99 0.41 0.87 0.23 0.00 0.00 176.91 179.35 2pfu h LYS 117 N -0.88 0.56 0.01 0.39 1.57 -1.37 0.05 116.57 116.90 2pfu h LYS 117 Ca -0.02 -0.03 -0.20 0.00 -1.87 0.00 0.00 60.65 58.53 2pfu h LYS 117 Cb 1.04 -0.13 -0.02 0.00 0.08 0.00 0.00 32.23 33.20 2pfu h LYS 117 CO 0.02 0.37 -0.95 -0.39 -0.57 0.00 0.00 179.45 177.93 2pfu h VAL 118 N 0.57 1.62 -0.35 0.50 -1.51 -1.28 -2.62 116.25 113.19 2pfu h VAL 118 Ca 0.46 -3.08 -0.01 0.00 -1.23 0.00 0.00 66.70 62.84 2pfu h VAL 118 Cb 0.67 2.70 -0.02 0.00 -2.13 0.00 0.00 31.29 32.51 2pfu h VAL 118 CO -0.38 0.88 0.19 -0.03 -1.23 0.00 0.00 177.57 177.00 2pfu h MET 119 N 0.02 0.49 -0.15 5.19 1.85 -0.14 -0.79 114.93 121.41 2pfu h MET 119 Ca -0.03 -0.06 -0.15 0.00 -0.61 0.00 0.00 59.70 58.86 2pfu h MET 119 Cb 1.65 -0.09 0.00 0.00 0.43 0.00 0.00 31.60 33.59 2pfu h MET 119 CO 0.13 0.41 -0.48 0.22 -0.40 0.00 0.00 176.91 176.80 2pfu h ASP 120 N 0.44 0.68 0.12 1.39 1.82 -1.20 -1.78 116.42 117.88 2pfu h ASP 120 Ca 0.12 -0.60 0.02 0.00 -0.39 0.00 0.00 57.03 56.18 2pfu h ASP 120 Cb 0.07 -0.20 -0.03 0.00 0.68 0.00 0.00 39.33 39.85 2pfu h ASP 120 CO -0.02 1.16 -0.23 0.74 -1.61 0.00 0.00 179.24 179.28 2pfu h THR 121 N 0.23 0.48 0.00 2.25 2.02 -1.36 -1.83 112.91 114.71 2pfu h THR 121 Ca -0.02 0.00 -0.06 0.00 0.77 0.00 0.00 66.41 67.10 2pfu h THR 121 Cb 1.10 0.48 -0.01 0.00 -1.74 0.00 0.00 68.15 67.99 2pfu h THR 121 CO 0.10 0.00 -0.30 0.17 0.37 0.00 0.00 175.52 175.86 2pfu h LEU 122 N -0.43 0.00 -1.33 2.58 8.10 -1.22 -2.64 115.31 120.37 2pfu h LEU 122 Ca 0.03 0.00 -0.02 0.00 0.11 0.00 0.00 57.88 58.00 2pfu h LEU 122 Cb 0.45 0.00 -0.02 0.00 -0.44 0.00 0.00 40.66 40.65 2pfu h LEU 122 CO -0.13 0.30 0.20 0.45 -4.11 0.00 0.00 178.44 175.14 2pfu h HIS 123 N 0.00 0.64 0.00 0.17 3.86 -0.51 -1.79 115.15 117.52 2pfu h HIS 123 Ca -0.00 -0.02 -0.14 0.00 -1.16 0.00 0.00 60.37 59.05 2pfu h HIS 123 Cb 0.61 -0.20 -0.02 0.00 1.06 0.00 0.00 27.41 28.85 2pfu h HIS 123 CO 0.00 0.50 -0.76 1.96 0.86 0.00 0.00 177.93 180.48 2pfu h GLN 124 N 0.65 0.00 -0.64 2.45 4.20 -1.05 -3.21 115.11 117.51 2pfu h GLN 124 Ca 0.16 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.87 2pfu h GLN 124 Cb 0.11 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.89 2pfu h GLN 124 CO -0.02 0.55 0.00 0.00 -0.67 0.00 0.00 178.83 178.69 2pfu n ALA 125 N -2.28 3.02 0.00 3.87 0.00 -0.81 -5.01 120.51 119.29 2pfu n ALA 125 Ca -0.01 -1.06 0.00 0.00 0.00 0.00 0.00 53.44 52.37 2pfu n ALA 125 Cb 0.79 -1.04 0.00 0.00 0.00 0.00 0.00 19.45 19.21 2pfu n ALA 125 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2pfu n GLY 126 N 0.72 1.41 2.97 0.00 0.00 -0.74 -4.98 105.19 104.57 2pfu n GLY 126 Ca 0.17 -0.62 -0.04 0.00 0.00 0.00 0.00 46.02 45.53 2pfu n GLY 126 CO 0.00 0.00 0.00 -1.72 0.00 0.00 0.00 173.32 171.60 2pfu n TYR 127 N 1.56 -2.39 0.38 1.61 4.01 -1.26 -4.29 117.16 116.79 2pfu n TYR 127 Ca 0.00 1.04 0.08 0.00 -0.16 0.00 0.00 57.90 58.86 2pfu n TYR 127 Cb 0.00 -2.75 0.10 0.00 -0.31 0.00 0.00 39.34 36.38 2pfu n TYR 127 CO 0.00 0.00 0.00 1.28 -0.46 0.00 0.00 176.86 177.68 2pfu n LEU 128 N 0.76 2.55 -3.26 7.72 7.99 -1.26 -4.71 117.00 126.79 2pfu n LEU 128 Ca 0.00 -1.28 -0.25 0.00 -0.01 0.00 0.00 56.01 54.47 2pfu n LEU 128 Cb 0.28 -0.09 -0.08 0.00 -0.11 0.00 0.00 43.42 43.42 2pfu n LEU 128 CO 0.29 0.52 -0.29 0.29 -1.51 0.00 0.00 177.39 176.70 2pfu n LYS 129 N 0.86 0.46 -3.81 3.23 5.02 -1.26 -5.07 118.16 117.59 2pfu n LYS 129 Ca 0.11 -3.13 -0.37 0.00 -2.02 0.00 0.00 58.31 52.90 2pfu n LYS 129 Cb 0.41 -1.44 -0.13 0.00 -0.02 0.00 0.00 35.03 33.85 2pfu n LYS 129 CO 0.00 0.00 0.00 0.42 -0.52 0.00 0.00 177.40 177.30 2pfu s ILE 130 N -0.50 3.47 0.45 -0.18 -1.09 -1.26 -2.38 121.20 119.71 2pfu s ILE 130 Ca 0.34 -1.27 -0.23 0.00 -2.23 0.00 0.00 60.65 57.27 2pfu s ILE 130 Cb 0.11 -2.99 -0.08 0.00 -1.58 0.00 0.00 42.46 37.92 2pfu s ILE 130 CO -0.15 -0.17 1.11 -0.83 -1.23 0.00 0.00 174.94 173.67 2pfu s GLY 131 N 1.37 2.73 -0.55 6.18 0.00 0.44 -4.90 107.32 112.59 2pfu s GLY 131 Ca -0.03 0.82 -0.08 0.00 0.00 0.00 0.00 44.72 45.43 2pfu s GLY 131 CO 0.01 1.25 0.42 1.08 0.00 0.00 0.00 173.10 175.86 2pfu s LEU 132 N -3.01 5.75 0.48 0.66 1.43 -1.26 -1.77 118.68 120.95 2pfu s LEU 132 Ca 0.63 -2.20 -0.24 0.00 -1.03 0.00 0.00 54.13 51.29 2pfu s LEU 132 Cb -0.25 -2.00 -0.08 0.00 0.03 0.00 0.00 46.19 43.89 2pfu s LEU 132 CO 0.30 -0.61 1.36 0.55 0.23 0.00 0.00 176.35 178.18 2pfu n VAL 133 N 4.51 3.07 0.00 -1.59 3.14 -1.26 -4.73 118.33 121.47 2pfu n VAL 133 Ca -0.02 -0.50 0.00 0.00 -2.96 0.00 0.00 64.34 60.86 2pfu n VAL 133 Cb 0.41 -1.71 0.00 0.00 -1.06 0.00 0.00 33.84 31.48 2pfu n VAL 133 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 2pfu n GLY 134 N 0.70 0.46 2.07 7.55 0.00 -1.26 -4.95 105.19 109.75 2pfu n GLY 134 Ca 0.07 -0.90 -0.23 0.00 0.00 0.00 0.00 46.02 44.95 2pfu n GLY 134 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 2pfu n GLU 135 N 1.80 2.17 -3.06 1.61 0.28 -1.26 -4.92 120.64 117.26 2pfu n GLU 135 Ca 0.00 -2.48 -0.16 0.00 -0.16 0.00 0.00 57.16 54.35 2pfu n GLU 135 Cb 0.00 -1.97 0.02 0.00 1.43 0.00 0.00 31.44 30.91 2pfu n GLU 135 CO 0.00 0.00 0.00 -1.91 -0.16 0.00 0.00 177.13 175.06 2pfu n GLU 136 N -0.58 -2.24 -2.12 3.44 2.13 -1.26 -4.82 120.64 115.19 2pfu n GLU 136 Ca 0.48 1.90 -0.42 0.00 0.66 0.00 0.00 57.16 59.78 2pfu n GLU 136 Cb 1.00 -4.21 0.00 0.00 0.27 0.00 0.00 31.44 28.50 2pfu n GLU 136 CO 0.00 0.00 0.00 2.41 -0.41 0.00 0.00 177.13 179.13 2pfu n THR 137 N -0.04 3.97 -3.54 6.31 -1.04 -1.26 -4.87 114.28 113.81 2pfu n THR 137 Ca 0.03 -3.84 -0.16 0.00 -2.04 0.00 0.00 64.05 58.05 2pfu n THR 137 Cb 0.48 -2.46 -0.06 0.00 -1.82 0.00 0.00 70.33 66.47 2pfu n THR 137 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 2pfu s ALA 138 N 1.69 -1.82 -0.26 2.41 0.00 -1.26 -5.18 121.76 117.33 2pfu s ALA 138 Ca 0.43 1.41 -0.27 0.00 0.00 0.00 0.00 51.96 53.52 2pfu s ALA 138 Cb 0.11 -0.23 0.17 0.00 0.00 0.00 0.00 23.12 23.17 2pfu s ALA 138 CO -0.03 -0.35 1.27 0.21 0.00 0.00 0.00 175.76 176.86 2pfu s LYS 139 N -1.17 0.22 0.03 0.00 2.47 -1.26 -5.19 119.74 114.85 2pfu s LYS 139 Ca -0.08 0.14 -0.19 0.00 -1.56 0.00 0.00 55.97 54.27 2pfu s LYS 139 Cb -0.00 0.11 0.04 0.00 -1.46 0.00 0.00 37.83 36.51 2pfu s LYS 139 CO 0.07 -0.05 0.43 0.00 0.16 0.00 0.00 175.35 175.96 2pfu s ALA 140 N -0.54 -1.08 0.00 3.13 0.00 -1.26 -5.34 121.76 116.67 2pfu s ALA 140 Ca 0.06 0.43 0.00 0.00 0.00 0.00 0.00 51.96 52.44 2pfu s ALA 140 Cb -0.03 0.29 0.00 0.00 0.00 0.00 0.00 23.12 23.38 2pfu s ALA 140 CO -0.08 -0.43 0.00 0.36 0.00 0.00 0.00 175.76 175.61