#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2pfu s ASP 44 N 0.00 -1.29 0.02 7.83 2.15 -1.26 -5.16 116.67 118.97 2pfu s ASP 44 Ca 0.00 -0.49 0.03 0.00 0.43 0.00 0.00 52.55 52.52 2pfu s ASP 44 Cb 0.00 1.67 -0.02 0.00 -0.30 0.00 0.00 42.92 44.27 2pfu s ASP 44 CO 0.00 -0.16 -0.09 0.54 -0.17 0.00 0.00 175.17 175.29 2pfu s VAL 45 N 2.07 0.68 -0.37 1.11 0.11 -1.26 -5.08 120.40 117.66 2pfu s VAL 45 Ca 0.15 -0.73 0.12 0.00 -2.93 0.00 0.00 61.98 58.59 2pfu s VAL 45 Cb -0.04 -0.64 0.35 0.00 -1.53 0.00 0.00 36.38 34.53 2pfu s VAL 45 CO -0.12 -0.07 0.77 2.29 -3.33 0.00 0.00 175.10 174.64 2pfu n LYS 46 N 2.18 0.98 -1.78 1.54 2.85 -1.26 -5.10 118.16 117.58 2pfu n LYS 46 Ca -0.18 -3.27 -0.43 0.00 -1.05 0.00 0.00 58.31 53.39 2pfu n LYS 46 Cb 0.56 -1.64 -0.03 0.00 -0.65 0.00 0.00 35.03 33.27 2pfu n LYS 46 CO 0.00 0.00 0.00 0.08 -0.05 0.00 0.00 177.40 177.43 2pfu s VAL 47 N -2.26 3.21 -0.22 0.58 1.01 -1.26 -4.95 120.40 116.51 2pfu s VAL 47 Ca 0.38 0.24 -0.03 0.00 0.00 0.00 0.00 61.98 62.57 2pfu s VAL 47 Cb 0.35 -3.21 0.10 0.00 0.00 0.00 0.00 36.38 33.63 2pfu s VAL 47 CO -0.07 -0.08 0.24 0.21 0.00 0.00 0.00 175.10 175.40 2pfu s ASN 48 N 5.58 1.37 -0.44 3.32 2.47 -1.26 -5.05 114.94 120.93 2pfu s ASN 48 Ca 0.87 -0.28 0.04 0.00 0.42 0.00 0.00 52.86 53.91 2pfu s ASN 48 Cb -0.35 0.45 0.25 0.00 -1.45 0.00 0.00 41.25 40.16 2pfu s ASN 48 CO 0.36 -0.34 1.01 0.00 -3.72 0.00 0.00 177.10 174.41 2pfu n LEU 49 N 5.32 -2.40 0.00 3.21 -0.00 -1.26 -5.16 117.00 116.71 2pfu n LEU 49 Ca -0.05 -2.87 -0.12 0.00 -0.00 0.00 0.00 56.01 52.97 2pfu n LEU 49 Cb 0.49 0.77 0.10 0.00 -0.00 0.00 0.00 43.42 44.78 2pfu n LEU 49 CO 0.07 1.88 0.25 -0.81 -0.00 0.00 0.00 177.39 178.77 2pfu n PRO 50 N 1.53 -1.89 -3.59 1.47 -0.04 -1.26 -5.10 135.00 126.12 2pfu n PRO 50 Ca 0.06 -0.72 -0.05 0.00 -0.04 0.00 0.00 63.50 62.76 2pfu n PRO 50 Cb 0.66 -0.67 -0.03 0.00 -0.04 0.00 0.00 33.50 33.42 2pfu n PRO 50 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 2pfu s ALA 51 N -3.00 -2.04 -0.47 0.55 0.00 -1.26 -5.12 121.76 110.43 2pfu s ALA 51 Ca 0.29 1.61 0.03 0.00 0.00 0.00 0.00 51.96 53.89 2pfu s ALA 51 Cb -0.03 -0.46 0.14 0.00 0.00 0.00 0.00 23.12 22.77 2pfu s ALA 51 CO 0.22 -0.48 0.26 0.45 0.00 0.00 0.00 175.76 176.21 2pfu s SER 52 N -1.78 3.80 -0.46 0.00 0.15 -1.26 -5.03 113.70 109.12 2pfu s SER 52 Ca 0.07 -2.79 0.03 0.00 0.70 0.00 0.00 55.95 53.95 2pfu s SER 52 Cb -0.01 -1.19 0.14 0.00 -1.71 0.00 0.00 66.02 63.26 2pfu s SER 52 CO -0.05 -0.25 0.28 0.42 1.20 0.00 0.00 173.24 174.85 2pfu s THR 53 N 0.10 1.33 0.12 6.45 -4.23 -1.26 -5.10 115.64 113.06 2pfu s THR 53 Ca 0.18 -2.71 -0.08 0.00 -1.18 0.00 0.00 61.69 57.90 2pfu s THR 53 Cb -0.23 -1.92 -0.01 0.00 1.34 0.00 0.00 72.50 71.68 2pfu s THR 53 CO -0.01 -0.96 0.21 -0.44 -0.54 0.00 0.00 174.62 172.88 2pfu s SER 54 N 0.15 0.11 -0.09 3.99 0.01 -1.26 -5.18 113.70 111.44 2pfu s SER 54 Ca 0.21 -0.77 -0.26 0.00 1.31 0.00 0.00 55.95 56.43 2pfu s SER 54 Cb -0.18 0.37 0.06 0.00 0.21 0.00 0.00 66.02 66.48 2pfu s SER 54 CO -0.05 -0.79 0.60 0.28 0.41 0.00 0.00 173.24 173.70 2pfu s THR 55 N -3.91 0.01 0.31 1.44 -1.32 -1.26 -5.15 115.64 105.75 2pfu s THR 55 Ca 0.11 -0.09 -0.29 0.00 -1.21 0.00 0.00 61.69 60.21 2pfu s THR 55 Cb 0.04 -0.90 -0.10 0.00 -1.51 0.00 0.00 72.50 70.04 2pfu s THR 55 CO -0.06 -0.05 1.23 -2.16 -2.21 0.00 0.00 174.62 171.37 2pfu s PRO 56 N -0.84 4.47 0.33 7.08 0.04 -1.26 -5.04 135.00 139.77 2pfu s PRO 56 Ca -0.09 2.06 0.02 0.00 0.04 0.00 0.00 61.00 63.03 2pfu s PRO 56 Cb -0.02 -3.12 -0.03 0.00 0.04 0.00 0.00 34.50 31.37 2pfu s PRO 56 CO 0.07 -0.04 0.50 -0.65 0.04 0.00 0.00 177.00 176.92 2pfu s GLN 57 N -1.61 3.42 0.25 4.56 -0.21 -1.26 -5.07 119.66 119.74 2pfu s GLN 57 Ca 0.47 -0.50 -0.30 0.00 0.02 0.00 0.00 55.36 55.06 2pfu s GLN 57 Cb -0.37 -2.72 -0.09 0.00 1.00 0.00 0.00 33.01 30.83 2pfu s GLN 57 CO 0.48 0.19 1.27 -1.25 -2.12 0.00 0.00 175.29 173.86 2pfu s PRO 58 N -4.24 4.42 -0.81 2.91 0.04 -1.26 -4.99 135.00 131.08 2pfu s PRO 58 Ca 0.39 2.05 0.02 0.00 0.04 0.00 0.00 61.00 63.50 2pfu s PRO 58 Cb -0.09 -3.16 0.25 0.00 0.04 0.00 0.00 34.50 31.53 2pfu s PRO 58 CO 0.34 -0.16 0.89 2.89 0.04 0.00 0.00 177.00 181.01 2pfu n ARG 59 N 1.92 2.91 -1.08 4.56 0.00 -1.26 -5.07 116.66 118.64 2pfu n ARG 59 Ca 0.03 -4.58 -0.30 0.00 -0.00 0.00 0.00 57.85 53.00 2pfu n ARG 59 Cb 0.43 -2.36 0.24 0.00 -0.00 0.00 0.00 32.46 30.78 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 -2.17 -1.29 -0.37 2.89 0.04 -1.26 -4.97 135.00 127.87 2pfu s PRO 60 Ca 0.33 -0.09 -0.26 0.00 0.04 0.00 0.00 61.00 61.02 2pfu s PRO 60 Cb 0.05 -1.59 0.02 0.00 0.04 0.00 0.00 34.50 33.02 2pfu s PRO 60 CO -0.03 -3.75 0.94 -2.00 0.04 0.00 0.00 177.00 172.19 2pfu s GLU 61 N -5.43 3.84 0.06 4.56 -6.30 -1.26 -5.01 118.70 109.17 2pfu s GLU 61 Ca 0.71 0.59 -0.09 0.00 -2.50 0.00 0.00 54.97 53.68 2pfu s GLU 61 Cb -0.09 -3.80 -0.00 0.00 0.00 0.00 0.00 34.13 30.23 2pfu s GLU 61 CO 0.56 -0.96 0.18 -1.59 0.02 0.00 0.00 175.26 173.47 2pfu s LYS 62 N 3.50 0.76 0.49 4.30 -2.85 -1.26 -5.16 119.74 119.53 2pfu s LYS 62 Ca 0.39 -0.81 -0.22 0.00 -1.00 0.00 0.00 55.97 54.32 2pfu s LYS 62 Cb -0.12 0.31 -0.07 0.00 -2.06 0.00 0.00 37.83 35.90 2pfu s LYS 62 CO 0.19 -0.23 1.15 -1.25 0.10 0.00 0.00 175.35 175.31 2pfu s PRO 63 N -3.26 3.63 -0.30 1.78 0.04 -1.26 -5.01 135.00 130.62 2pfu s PRO 63 Ca 0.00 1.72 -0.15 0.00 0.04 0.00 0.00 61.00 62.62 2pfu s PRO 63 Cb 0.02 -2.28 -0.03 0.00 0.04 0.00 0.00 34.50 32.25 2pfu s PRO 63 CO -0.08 -0.64 0.36 0.08 0.04 0.00 0.00 177.00 176.76 2pfu s VAL 64 N -1.62 5.18 -0.14 -0.36 1.01 -1.26 -5.06 120.40 118.15 2pfu s VAL 64 Ca 0.66 0.35 0.01 0.00 0.00 0.00 0.00 61.98 63.01 2pfu s VAL 64 Cb -0.27 -3.73 0.02 0.00 0.00 0.00 0.00 36.38 32.39 2pfu s VAL 64 CO 0.32 0.07 -0.15 -0.47 0.00 0.00 0.00 175.10 174.87 2pfu s TYR 65 N 2.04 2.21 0.04 5.22 6.14 -1.26 -2.27 117.35 129.48 2pfu s TYR 65 Ca 0.13 -1.21 -0.07 0.00 0.64 0.00 0.00 57.07 56.56 2pfu s TYR 65 Cb -0.16 -1.60 -0.05 0.00 0.42 0.00 0.00 41.96 40.57 2pfu s TYR 65 CO 0.11 -0.64 0.32 -0.51 0.64 0.00 0.00 175.55 175.47 2pfu s LEU 66 N 1.32 4.35 -0.05 6.97 1.43 0.15 -4.83 118.68 128.04 2pfu s LEU 66 Ca 0.02 0.63 -0.02 0.00 -1.03 0.00 0.00 54.13 53.73 2pfu s LEU 66 Cb -0.13 -2.84 0.04 0.00 0.03 0.00 0.00 46.19 43.29 2pfu s LEU 66 CO -0.08 0.21 0.09 -0.44 0.23 0.00 0.00 176.35 176.35 2pfu s SER 67 N -1.80 0.53 0.11 2.29 0.01 -1.26 -1.21 113.70 112.37 2pfu s SER 67 Ca 0.31 0.16 0.10 0.00 1.31 0.00 0.00 55.95 57.83 2pfu s SER 67 Cb -0.13 0.02 -0.04 0.00 0.21 0.00 0.00 66.02 66.08 2pfu s SER 67 CO 0.18 -0.20 -0.24 -0.69 0.41 0.00 0.00 173.24 172.70 2pfu s VAL 68 N 1.71 2.42 0.27 3.43 1.01 -0.67 -0.68 120.40 127.89 2pfu s VAL 68 Ca -0.02 -1.62 0.03 0.00 0.00 0.00 0.00 61.98 60.37 2pfu s VAL 68 Cb -0.12 -2.07 -0.04 0.00 0.00 0.00 0.00 36.38 34.16 2pfu s VAL 68 CO -0.04 0.14 0.18 -0.54 0.00 0.00 0.00 175.10 174.84 2pfu s LYS 69 N -1.95 1.49 1.27 2.72 1.02 0.85 -1.67 119.74 123.47 2pfu s LYS 69 Ca 0.15 -1.83 0.00 0.00 0.02 0.00 0.00 55.97 54.30 2pfu s LYS 69 Cb -0.10 0.18 0.00 0.00 -0.52 0.00 0.00 37.83 37.39 2pfu s LYS 69 CO 0.07 -0.49 0.00 0.00 -0.92 0.00 0.00 175.35 174.01 2pfu n ALA 70 N -0.47 0.00 -0.32 5.17 0.00 -1.26 -1.19 120.51 122.44 2pfu n ALA 70 Ca 0.03 0.00 0.16 0.00 0.00 0.00 0.00 53.44 53.64 2pfu n ALA 70 Cb 0.64 0.00 0.40 0.00 0.00 0.00 0.00 19.45 20.50 2pfu n ALA 70 CO 0.00 0.00 0.00 0.22 0.00 0.00 0.00 177.50 177.72 2pfu h ASP 71 N 0.00 0.63 0.00 0.00 1.82 -2.00 -3.40 116.42 113.46 2pfu h ASP 71 Ca 0.00 0.08 0.00 0.00 -0.39 0.00 0.00 57.03 56.72 2pfu h ASP 71 Cb 0.00 -0.03 0.00 0.00 0.68 0.00 0.00 39.33 39.98 2pfu h ASP 71 CO 0.00 0.22 0.00 -0.46 -1.61 0.00 0.00 179.24 177.39 2pfu n ASN 72 N -4.67 0.00 -3.64 2.28 0.23 -1.18 -4.93 115.26 103.36 2pfu n ASN 72 Ca 0.22 0.00 -0.09 0.00 -0.53 0.00 0.00 54.58 54.19 2pfu n ASN 72 Cb 0.65 0.00 -0.09 0.00 -2.08 0.00 0.00 39.78 38.26 2pfu n ASN 72 CO 0.00 0.00 0.00 -0.55 -0.93 0.00 0.00 177.26 175.78 2pfu s SER 73 N 0.00 -0.21 0.29 0.53 0.15 -0.33 -4.74 113.70 109.39 2pfu s SER 73 Ca 0.00 0.93 -0.22 0.00 0.70 0.00 0.00 55.95 57.36 2pfu s SER 73 Cb 0.00 1.32 -0.09 0.00 -1.71 0.00 0.00 66.02 65.54 2pfu s SER 73 CO 0.00 -0.24 0.83 -0.04 1.20 0.00 0.00 173.24 175.00 2pfu s MET 74 N 2.60 4.35 -0.30 5.44 -1.94 -1.15 -0.11 119.30 128.20 2pfu s MET 74 Ca -0.01 1.05 0.01 0.00 -1.71 0.00 0.00 55.69 55.04 2pfu s MET 74 Cb -0.12 -2.73 0.15 0.00 2.01 0.00 0.00 34.83 34.13 2pfu s MET 74 CO -0.13 0.28 0.35 0.12 -0.01 0.00 0.00 175.02 175.64 2pfu s PHE 75 N -1.67 -0.65 0.50 -0.03 2.19 0.14 -2.35 117.98 116.10 2pfu s PHE 75 Ca 0.49 -0.09 -0.07 0.00 0.33 0.00 0.00 56.93 57.59 2pfu s PHE 75 Cb -0.16 -0.33 -0.04 0.00 -1.31 0.00 0.00 43.02 41.18 2pfu s PHE 75 CO 0.21 -0.96 0.83 0.42 1.83 0.00 0.00 175.22 177.55 2pfu s ILE 76 N 2.28 4.86 -0.66 3.12 -1.09 -0.83 -4.37 121.20 124.51 2pfu s ILE 76 Ca 0.11 0.36 -0.29 0.00 -2.23 0.00 0.00 60.65 58.60 2pfu s ILE 76 Cb -0.13 -3.85 -0.13 0.00 -1.58 0.00 0.00 42.46 36.76 2pfu s ILE 76 CO -0.27 -0.87 2.50 0.61 -1.23 0.00 0.00 174.94 175.68 2pfu n GLY 77 N -2.26 -0.03 2.35 6.18 0.00 -1.26 -0.27 105.19 109.90 2pfu n GLY 77 Ca 0.02 0.86 -0.17 0.00 0.00 0.00 0.00 46.02 46.72 2pfu n GLY 77 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 2pfu n ASN 78 N 13.48 -5.09 -2.83 1.61 2.85 -1.26 -4.92 115.26 119.10 2pfu n ASN 78 Ca 0.48 0.04 -0.08 0.00 -0.11 0.00 0.00 54.58 54.91 2pfu n ASN 78 Cb 0.33 -4.17 0.01 0.00 1.24 0.00 0.00 39.78 37.20 2pfu n ASN 78 CO 0.00 0.00 0.00 -0.67 -2.11 0.00 0.00 177.26 174.48 2pfu n ASP 79 N -1.25 -2.82 -4.77 1.20 2.03 0.63 -5.15 116.55 106.41 2pfu n ASP 79 Ca -0.20 -3.02 -0.35 0.00 0.52 0.00 0.00 54.79 51.73 2pfu n ASP 79 Cb 0.65 1.49 -0.00 0.00 -0.72 0.00 0.00 41.12 42.53 2pfu n ASP 79 CO 0.00 0.00 0.00 -2.16 -1.92 0.00 0.00 177.20 173.12 2pfu s PRO 80 N 0.62 3.44 0.32 -0.67 0.04 -1.25 -1.96 135.00 135.54 2pfu s PRO 80 Ca 0.31 1.64 -0.10 0.00 0.04 0.00 0.00 61.00 62.89 2pfu s PRO 80 Cb 0.10 -2.08 0.02 0.00 0.04 0.00 0.00 34.50 32.58 2pfu s PRO 80 CO -0.14 -0.79 0.57 0.14 0.04 0.00 0.00 177.00 176.82 2pfu s VAL 81 N -1.73 0.00 0.43 -0.36 -7.23 -0.99 -4.86 120.40 105.66 2pfu s VAL 81 Ca 0.71 -1.34 0.06 0.00 -1.81 0.00 0.00 61.98 59.60 2pfu s VAL 81 Cb -0.25 -2.52 -0.06 0.00 0.56 0.00 0.00 36.38 34.11 2pfu s VAL 81 CO 0.28 0.00 0.06 -0.89 -0.31 0.00 0.00 175.10 174.24 2pfu s THR 82 N -3.22 1.96 -0.90 5.32 2.01 -1.26 -2.91 115.64 116.64 2pfu s THR 82 Ca 0.23 -1.92 0.16 0.00 0.31 0.00 0.00 61.69 60.47 2pfu s THR 82 Cb -0.02 -2.88 0.15 0.00 0.01 0.00 0.00 72.50 69.76 2pfu s THR 82 CO 0.14 0.00 1.52 -0.67 -0.69 0.00 0.00 174.62 174.91 2pfu n ASP 83 N -1.09 0.13 0.00 3.53 2.03 -1.26 -0.08 116.55 119.81 2pfu n ASP 83 Ca -0.06 0.53 -0.18 0.00 0.52 0.00 0.00 54.79 55.60 2pfu n ASP 83 Cb 0.66 -0.56 -0.14 0.00 -0.72 0.00 0.00 41.12 40.36 2pfu n ASP 83 CO 0.00 0.00 0.00 -0.08 -1.92 0.00 0.00 177.20 175.20 2pfu h GLU 84 N 0.00 0.21 -0.40 -0.67 4.57 -1.98 -3.37 114.58 112.93 2pfu h GLU 84 Ca 0.00 -0.35 0.00 0.00 -1.18 0.00 0.00 59.36 57.83 2pfu h GLU 84 Cb 0.28 0.13 0.00 0.00 -0.16 0.00 0.00 28.75 29.00 2pfu h GLU 84 CO 0.00 1.04 0.00 -2.37 -1.18 0.00 0.00 179.01 176.50 2pfu n THR 85 N -3.38 1.60 -0.14 0.32 5.66 -1.07 -4.55 114.28 112.72 2pfu n THR 85 Ca -0.28 -1.32 -0.04 0.00 -3.05 0.00 0.00 64.05 59.36 2pfu n THR 85 Cb 1.05 0.18 0.17 0.00 -1.55 0.00 0.00 70.33 70.17 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 2.48 0.86 0.23 1.09 -1.53 -0.66 -0.71 114.93 116.69 2pfu h MET 86 Ca 0.00 -0.19 -0.01 0.00 -3.44 0.00 0.00 59.70 56.06 2pfu h MET 86 Cb 1.13 -0.12 0.00 0.00 -0.55 0.00 0.00 31.60 32.06 2pfu h MET 86 CO 0.12 0.79 -0.11 0.82 0.14 0.00 0.00 176.91 178.68 2pfu h ILE 87 N 0.82 0.64 -0.41 1.77 1.08 -1.84 -1.92 117.51 117.65 2pfu h ILE 87 Ca 0.18 -0.97 0.07 0.00 -0.39 0.00 0.00 64.86 63.75 2pfu h ILE 87 Cb 0.34 1.05 -0.06 0.00 -3.07 0.00 0.00 36.82 35.08 2pfu h ILE 87 CO 0.00 0.16 0.04 0.71 -0.69 0.00 0.00 178.15 178.37 2pfu h THR 88 N -0.92 0.73 -0.46 -0.27 1.35 -1.85 0.24 112.91 111.75 2pfu h THR 88 Ca -0.03 -0.05 -0.00 0.00 -0.55 0.00 0.00 66.41 65.77 2pfu h THR 88 Cb 0.49 0.56 -0.02 0.00 -1.73 0.00 0.00 68.15 67.46 2pfu h THR 88 CO 0.05 0.03 0.27 0.00 -0.25 0.00 0.00 175.52 175.62 2pfu h ALA 89 N 1.34 0.58 0.04 6.62 0.00 -1.22 -2.09 119.26 124.54 2pfu h ALA 89 Ca 0.20 -0.06 0.00 0.00 0.00 0.00 0.00 54.91 55.05 2pfu h ALA 89 Cb 0.27 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 17.87 2pfu h ALA 89 CO -0.30 0.07 -0.06 -0.07 0.00 0.00 0.00 179.25 178.90 2pfu h LEU 90 N 0.61 -0.15 -2.01 0.00 3.38 -0.65 -1.74 115.31 114.75 2pfu h LEU 90 Ca 0.16 0.02 0.08 0.00 0.09 0.00 0.00 57.88 58.23 2pfu h LEU 90 Cb 0.00 0.06 -0.01 0.00 0.09 0.00 0.00 40.66 40.80 2pfu h LEU 90 CO -0.03 -0.09 0.21 0.78 0.09 0.00 0.00 178.44 179.40 2pfu h ASN 91 N -0.12 0.00 0.43 -0.43 2.35 -0.82 0.24 115.58 117.23 2pfu h ASN 91 Ca 0.01 0.00 -0.02 0.00 -0.55 0.00 0.00 56.30 55.74 2pfu h ASN 91 Cb 0.12 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.50 2pfu h ASN 91 CO -0.03 0.00 -0.21 0.00 -1.65 0.00 0.00 177.43 175.55 2pfu h ALA 92 N 1.85 -0.69 0.29 -0.83 0.00 -0.63 0.31 119.26 119.57 2pfu h ALA 92 Ca 0.14 -0.13 -0.01 0.00 0.00 0.00 0.00 54.91 54.90 2pfu h ALA 92 Cb 0.55 0.22 0.00 0.00 0.00 0.00 0.00 17.79 18.57 2pfu h ALA 92 CO -0.00 -0.64 -0.14 -0.07 0.00 0.00 0.00 179.25 178.39 2pfu h LEU 93 N -0.96 -0.33 -1.97 0.00 3.38 -1.13 -2.43 115.31 111.87 2pfu h LEU 93 Ca -0.06 -0.04 -0.00 0.00 0.09 0.00 0.00 57.88 57.87 2pfu h LEU 93 Cb 0.45 0.09 -0.00 0.00 0.09 0.00 0.00 40.66 41.28 2pfu h LEU 93 CO 0.10 -0.18 -0.02 0.71 0.09 0.00 0.00 178.44 179.15 2pfu h THR 94 N -0.47 0.06 -5.02 0.22 1.35 -0.66 -3.47 112.91 104.92 2pfu h THR 94 Ca -0.04 -0.37 -0.27 0.00 -0.55 0.00 0.00 66.41 65.18 2pfu h THR 94 Cb 0.35 1.35 0.14 0.00 -1.73 0.00 0.00 68.15 68.26 2pfu h THR 94 CO 0.07 0.02 -0.64 1.21 -0.25 0.00 0.00 175.52 175.92 2pfu n GLU 95 N -3.14 -5.27 -3.28 4.72 2.13 0.86 -2.92 120.64 113.73 2pfu n GLU 95 Ca -0.01 0.70 -0.21 0.00 0.66 0.00 0.00 57.16 58.30 2pfu n GLU 95 Cb 0.23 -5.28 0.06 0.00 0.27 0.00 0.00 31.44 26.72 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 -1.12 -0.42 3.11 8.31 0.00 0.12 -4.98 105.19 110.21 2pfu n GLY 96 Ca -0.23 0.13 -0.34 0.00 0.00 0.00 0.00 46.02 45.58 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 -5.96 2.08 -0.19 1.61 1.02 -1.15 -4.93 119.74 112.22 2pfu s LYS 97 Ca 0.43 -1.57 0.15 0.00 0.02 0.00 0.00 55.97 55.01 2pfu s LYS 97 Cb -0.19 -3.27 -0.24 0.00 -0.52 0.00 0.00 37.83 33.61 2pfu s LYS 97 CO 0.54 -0.82 0.09 1.63 -0.92 0.00 0.00 175.35 175.87 2pfu n LYS 98 N 4.51 0.68 -0.28 1.68 4.01 -1.26 -4.34 118.16 123.16 2pfu n LYS 98 Ca -0.06 0.04 0.17 0.00 -0.51 0.00 0.00 58.31 57.94 2pfu n LYS 98 Cb 0.42 -1.55 0.44 0.00 -0.51 0.00 0.00 35.03 33.83 2pfu n LYS 98 CO 0.00 0.00 0.00 -0.44 -1.11 0.00 0.00 177.40 175.85 2pfu h ASP 99 N 0.00 0.55 -2.02 4.39 5.19 -1.92 -3.38 116.42 119.23 2pfu h ASP 99 Ca -0.53 0.06 -0.63 0.00 -0.62 0.00 0.00 57.03 55.31 2pfu h ASP 99 Cb 2.19 -0.04 0.06 0.00 0.18 0.00 0.00 39.33 41.71 2pfu h ASP 99 CO 0.02 0.22 0.60 0.41 -3.12 0.00 0.00 179.24 177.37 2pfu n THR 100 N -4.59 0.12 -1.97 0.35 -1.04 -1.26 -4.60 114.28 101.28 2pfu n THR 100 Ca 0.20 -0.03 -0.43 0.00 -2.04 0.00 0.00 64.05 61.76 2pfu n THR 100 Cb 0.64 -1.18 -0.03 0.00 -1.82 0.00 0.00 70.33 67.95 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 0.59 3.45 -0.18 12.58 2.01 -1.26 -4.77 115.64 128.07 2pfu s THR 101 Ca 0.80 0.46 -0.03 0.00 0.31 0.00 0.00 61.69 63.24 2pfu s THR 101 Cb -0.81 -3.59 -0.01 0.00 0.01 0.00 0.00 72.50 68.10 2pfu s THR 101 CO 0.43 -0.36 -0.07 -0.63 -0.69 0.00 0.00 174.62 173.30 2pfu s ILE 102 N 6.80 3.37 -0.22 1.82 1.09 -0.97 -4.18 121.20 128.90 2pfu s ILE 102 Ca 0.81 -0.52 -0.21 0.00 -1.10 0.00 0.00 60.65 59.63 2pfu s ILE 102 Cb -0.24 -2.49 -0.02 0.00 -1.06 0.00 0.00 42.46 38.65 2pfu s ILE 102 CO 0.34 0.47 0.65 -0.36 -0.10 0.00 0.00 174.94 175.93 2pfu s PHE 103 N 0.92 3.33 -0.53 3.97 0.40 -0.96 -0.46 117.98 124.65 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 -2.84 0.06 0.00 0.51 0.00 0.00 43.02 40.61 2pfu s PHE 103 CO 0.01 -0.26 0.69 0.12 0.70 0.00 0.00 175.22 176.48 2pfu s PHE 104 N 2.24 2.99 -0.39 0.36 5.36 -0.75 -0.67 117.98 127.12 2pfu s PHE 104 Ca 0.28 -0.51 -0.15 0.00 -0.96 0.00 0.00 56.93 55.59 2pfu s PHE 104 Cb -0.16 -3.69 0.01 0.00 -0.34 0.00 0.00 43.02 38.84 2pfu s PHE 104 CO 0.09 -1.13 0.34 0.50 -1.46 0.00 0.00 175.22 173.56 2pfu s ARG 105 N 2.87 3.20 -0.19 10.12 3.52 -0.35 -4.16 118.95 133.95 2pfu s ARG 105 Ca 0.17 -0.78 -0.12 0.00 -0.13 0.00 0.00 55.73 54.87 2pfu s ARG 105 Cb -0.19 -3.92 -0.05 0.00 -1.56 0.00 0.00 34.95 29.24 2pfu s ARG 105 CO 0.12 -0.68 0.21 0.00 -0.81 0.00 0.00 175.30 174.14 2pfu s ALA 106 N 1.87 3.63 0.88 6.12 0.00 -1.26 -1.67 121.76 131.34 2pfu s ALA 106 Ca 0.08 -0.63 -0.14 0.00 0.00 0.00 0.00 51.96 51.28 2pfu s ALA 106 Cb -0.18 -2.31 0.02 0.00 0.00 0.00 0.00 23.12 20.66 2pfu s ALA 106 CO 0.11 0.04 0.51 -0.25 0.00 0.00 0.00 175.76 176.17 2pfu n ASP 107 N 3.75 -1.59 0.20 0.00 9.92 -0.67 -4.82 116.55 123.34 2pfu n ASP 107 Ca -0.14 0.41 0.14 0.00 -0.53 0.00 0.00 54.79 54.68 2pfu n ASP 107 Cb 0.52 -1.24 0.69 0.00 -0.64 0.00 0.00 41.12 40.45 2pfu n ASP 107 CO 0.00 0.00 0.00 0.11 0.13 0.00 0.00 177.20 177.44 2pfu h LYS 108 N -1.23 0.00 -1.05 -1.24 1.57 -1.98 -2.09 116.57 110.56 2pfu h LYS 108 Ca -0.44 0.00 -0.42 0.00 -1.87 0.00 0.00 60.65 57.92 2pfu h LYS 108 Cb 1.30 0.00 -0.23 0.00 0.08 0.00 0.00 32.23 33.37 2pfu h LYS 108 CO 0.37 0.00 0.54 0.25 -0.57 0.00 0.00 179.45 180.04 2pfu n THR 109 N -2.49 2.81 -4.30 -0.16 -2.24 -1.26 -4.92 114.28 101.72 2pfu n THR 109 Ca -0.01 -1.66 -0.33 0.00 -2.27 0.00 0.00 64.05 59.79 2pfu n THR 109 Cb 0.12 -0.73 -0.09 0.00 -2.10 0.00 0.00 70.33 67.53 2pfu n THR 109 CO 0.00 0.00 0.00 -0.69 -0.57 0.00 0.00 175.07 173.81 2pfu s VAL 110 N -2.77 4.22 0.45 2.28 1.01 -0.79 -4.62 120.40 120.18 2pfu s VAL 110 Ca 0.45 -0.51 0.07 0.00 0.00 0.00 0.00 61.98 61.99 2pfu s VAL 110 Cb 0.37 -2.86 -0.01 0.00 0.00 0.00 0.00 36.38 33.89 2pfu s VAL 110 CO 0.06 0.43 0.37 -0.62 0.00 0.00 0.00 175.10 175.35 2pfu s ASP 111 N -1.40 4.87 0.40 3.32 -1.08 -1.26 -5.01 116.67 116.50 2pfu s ASP 111 Ca 0.18 -0.91 0.12 0.00 -0.52 0.00 0.00 52.55 51.42 2pfu s ASP 111 Cb -0.11 -0.29 0.83 0.00 -1.46 0.00 0.00 42.92 41.88 2pfu s ASP 111 CO 0.08 -0.77 1.91 0.22 0.52 0.00 0.00 175.17 177.13 2pfu h TYR 112 N 0.98 0.08 0.00 -5.34 3.20 -2.00 -2.14 116.97 111.75 2pfu h TYR 112 Ca -0.40 -0.01 -0.09 0.00 3.14 0.00 0.00 58.73 61.37 2pfu h TYR 112 Cb 1.27 -0.02 -0.01 0.00 1.54 0.00 0.00 36.73 39.51 2pfu h TYR 112 CO 0.63 0.31 -0.42 1.49 -1.64 0.00 0.00 178.16 178.54 2pfu h GLU 113 N 0.07 0.00 0.07 1.82 4.81 -1.99 -2.02 114.58 117.34 2pfu h GLU 113 Ca 0.01 0.00 -0.00 0.00 -0.13 0.00 0.00 59.36 59.24 2pfu h GLU 113 Cb 0.46 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.84 2pfu h GLU 113 CO 0.03 0.42 -0.03 1.79 -0.73 0.00 0.00 179.01 180.49 2pfu h THR 114 N 0.00 1.22 0.00 0.32 1.35 -1.76 -2.45 112.91 111.58 2pfu h THR 114 Ca -0.00 -1.45 -0.02 0.00 -0.55 0.00 0.00 66.41 64.38 2pfu h THR 114 Cb 0.79 2.10 -0.00 0.00 -1.73 0.00 0.00 68.15 69.31 2pfu h THR 114 CO 0.05 0.34 -0.09 0.17 -0.25 0.00 0.00 175.52 175.74 2pfu h LEU 115 N -0.80 0.00 -0.04 3.87 8.10 -1.50 -2.30 115.31 122.64 2pfu h LEU 115 Ca -0.01 0.00 -0.24 0.00 0.11 0.00 0.00 57.88 57.74 2pfu h LEU 115 Cb 0.62 0.00 0.02 0.00 -0.44 0.00 0.00 40.66 40.86 2pfu h LEU 115 CO 0.01 0.09 -0.91 -0.03 -4.11 0.00 0.00 178.44 173.49 2pfu h MET 116 N 0.00 0.69 -0.48 0.17 4.05 -1.38 -2.17 114.93 115.81 2pfu h MET 116 Ca -0.00 -0.69 -0.01 0.00 -0.28 0.00 0.00 59.70 58.72 2pfu h MET 116 Cb 0.21 0.18 -0.02 0.00 -0.80 0.00 0.00 31.60 31.17 2pfu h MET 116 CO 0.01 1.28 0.26 0.87 0.23 0.00 0.00 176.91 179.56 2pfu h LYS 117 N 0.36 0.67 -0.08 0.39 1.57 -0.92 -2.53 116.57 116.03 2pfu h LYS 117 Ca -0.10 -0.08 -0.12 0.00 -1.87 0.00 0.00 60.65 58.48 2pfu h LYS 117 Cb 1.56 -0.13 -0.01 0.00 0.08 0.00 0.00 32.23 33.73 2pfu h LYS 117 CO 0.18 0.53 -0.49 -0.39 -0.57 0.00 0.00 179.45 178.71 2pfu h VAL 118 N 0.63 1.34 -0.67 0.50 -1.51 -1.54 -2.61 116.25 112.40 2pfu h VAL 118 Ca 0.17 -1.72 0.01 0.00 -1.23 0.00 0.00 66.70 63.93 2pfu h VAL 118 Cb 0.06 1.83 -0.04 0.00 -2.13 0.00 0.00 31.29 31.01 2pfu h VAL 118 CO -0.03 0.51 0.44 -0.03 -1.23 0.00 0.00 177.57 177.23 2pfu h MET 119 N 0.17 0.86 -0.24 5.19 -1.53 -0.99 0.26 114.93 118.66 2pfu h MET 119 Ca 0.01 -0.05 -0.19 0.00 -3.44 0.00 0.00 59.70 56.03 2pfu h MET 119 Cb 0.93 -0.19 0.00 0.00 -0.55 0.00 0.00 31.60 31.79 2pfu h MET 119 CO 0.08 0.57 -0.60 0.22 0.14 0.00 0.00 176.91 177.32 2pfu h ASP 120 N 0.89 0.87 0.36 1.39 3.58 -1.39 -1.90 116.42 120.23 2pfu h ASP 120 Ca 0.25 -0.49 -0.02 0.00 0.42 0.00 0.00 57.03 57.19 2pfu h ASP 120 Cb -0.08 -0.25 0.00 0.00 1.72 0.00 0.00 39.33 40.72 2pfu h ASP 120 CO -0.06 1.27 -0.17 0.74 -2.88 0.00 0.00 179.24 178.13 2pfu h THR 121 N 0.58 0.66 0.00 2.25 2.02 -1.09 -2.47 112.91 114.85 2pfu h THR 121 Ca -0.00 -0.24 -0.04 0.00 0.77 0.00 0.00 66.41 66.91 2pfu h THR 121 Cb 1.19 0.78 -0.01 0.00 -1.74 0.00 0.00 68.15 68.38 2pfu h THR 121 CO 0.13 0.05 -0.17 0.17 0.37 0.00 0.00 175.52 176.06 2pfu h LEU 122 N -0.61 0.00 -0.54 2.58 8.10 -1.03 -1.81 115.31 122.00 2pfu h LEU 122 Ca -0.05 0.00 -0.03 0.00 0.11 0.00 0.00 57.88 57.91 2pfu h LEU 122 Cb 0.45 0.00 -0.02 0.00 -0.44 0.00 0.00 40.66 40.64 2pfu h LEU 122 CO 0.08 0.17 0.21 0.45 -4.11 0.00 0.00 178.44 175.24 2pfu h HIS 123 N 0.00 0.84 0.00 0.17 3.86 -1.06 -2.08 115.15 116.88 2pfu h HIS 123 Ca -0.00 -0.07 -0.06 0.00 -1.16 0.00 0.00 60.37 59.08 2pfu h HIS 123 Cb 0.34 -0.25 -0.01 0.00 1.06 0.00 0.00 27.41 28.55 2pfu h HIS 123 CO 0.00 0.69 -0.30 1.96 0.86 0.00 0.00 177.93 181.14 2pfu h GLN 124 N 0.74 0.00 -0.63 2.45 4.20 -1.06 -3.11 115.11 117.70 2pfu h GLN 124 Ca 0.18 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.89 2pfu h GLN 124 Cb 0.21 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.99 2pfu h GLN 124 CO -0.01 0.30 0.00 0.00 -0.67 0.00 0.00 178.83 178.45 2pfu n ALA 125 N -2.18 3.01 0.00 3.87 0.00 -0.72 -5.02 120.51 119.47 2pfu n ALA 125 Ca 0.02 -1.04 0.00 0.00 0.00 0.00 0.00 53.44 52.43 2pfu n ALA 125 Cb 0.63 -1.04 0.00 0.00 0.00 0.00 0.00 19.45 19.05 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 0.71 1.24 2.96 0.00 0.00 -0.81 -5.00 105.19 104.29 2pfu n GLY 126 Ca 0.16 -0.97 -0.03 0.00 0.00 0.00 0.00 46.02 45.18 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 3.43 -2.38 0.41 1.61 4.01 -1.25 -4.20 117.16 118.79 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 -2.74 0.11 0.00 -0.31 0.00 0.00 39.34 36.40 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 0.80 2.63 -3.26 7.72 7.99 -1.26 -4.70 117.00 126.91 2pfu n LEU 128 Ca 0.00 -1.28 -0.24 0.00 -0.01 0.00 0.00 56.01 54.48 2pfu n LEU 128 Cb 0.27 -0.09 -0.08 0.00 -0.11 0.00 0.00 43.42 43.41 2pfu n LEU 128 CO 0.29 0.54 -0.29 0.29 -1.51 0.00 0.00 177.39 176.71 2pfu n LYS 129 N 0.93 0.46 -3.81 3.23 4.01 -1.26 -5.06 118.16 116.65 2pfu n LYS 129 Ca 0.11 -3.13 -0.37 0.00 -0.51 0.00 0.00 58.31 54.42 2pfu n LYS 129 Cb 0.43 -1.44 -0.13 0.00 -0.51 0.00 0.00 35.03 33.39 2pfu n LYS 129 CO 0.00 0.00 0.00 0.42 -1.11 0.00 0.00 177.40 176.71 2pfu s ILE 130 N -0.50 3.44 0.47 -0.18 -1.09 -1.26 -2.30 121.20 119.78 2pfu s ILE 130 Ca 0.34 -1.31 -0.22 0.00 -2.23 0.00 0.00 60.65 57.23 2pfu s ILE 130 Cb 0.11 -3.00 -0.08 0.00 -1.58 0.00 0.00 42.46 37.91 2pfu s ILE 130 CO -0.15 -0.20 1.11 -0.83 -1.23 0.00 0.00 174.94 173.63 2pfu s GLY 131 N 1.41 2.68 -0.54 6.18 0.00 0.39 -4.90 107.32 112.54 2pfu s GLY 131 Ca -0.02 0.79 -0.08 0.00 0.00 0.00 0.00 44.72 45.41 2pfu s GLY 131 CO 0.01 1.19 0.41 1.08 0.00 0.00 0.00 173.10 175.79 2pfu s LEU 132 N -3.21 5.74 0.48 0.66 1.43 -1.26 -1.81 118.68 120.72 2pfu s LEU 132 Ca 0.65 -2.18 -0.24 0.00 -1.03 0.00 0.00 54.13 51.33 2pfu s LEU 132 Cb -0.24 -2.00 -0.08 0.00 0.03 0.00 0.00 46.19 43.90 2pfu s LEU 132 CO 0.28 -0.62 1.36 0.55 0.23 0.00 0.00 176.35 178.16 2pfu n VAL 133 N 4.53 3.08 -0.74 -1.59 3.14 -1.26 -4.41 118.33 121.08 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 0.21 2.75 7.55 0.00 -1.26 -4.98 105.19 110.17 2pfu n GLY 134 Ca 0.07 -0.45 -0.33 0.00 0.00 0.00 0.00 46.02 45.30 2pfu n GLY 134 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 2pfu n GLU 135 N -0.44 3.78 -2.95 1.61 1.02 -1.26 -4.75 120.64 117.65 2pfu n GLU 135 Ca 0.00 -4.45 -0.15 0.00 -0.02 0.00 0.00 57.16 52.54 2pfu n GLU 135 Cb 0.19 -2.31 0.01 0.00 -0.02 0.00 0.00 31.44 29.31 2pfu n GLU 135 CO 0.00 0.00 0.00 -1.91 1.18 0.00 0.00 177.13 176.40 2pfu n GLU 136 N -0.31 0.85 -3.99 3.49 2.13 -1.26 -5.14 120.64 116.42 2pfu n GLU 136 Ca 0.42 -2.51 -0.21 0.00 0.66 0.00 0.00 57.16 55.52 2pfu n GLU 136 Cb 0.38 -1.35 -0.03 0.00 0.27 0.00 0.00 31.44 30.71 2pfu n GLU 136 CO 0.00 0.00 0.00 0.99 -0.41 0.00 0.00 177.13 177.71 2pfu s THR 137 N -0.53 4.42 -0.18 6.31 2.01 -1.26 -5.13 115.64 121.27 2pfu s THR 137 Ca 0.32 -1.29 -0.14 0.00 0.31 0.00 0.00 61.69 60.89 2pfu s THR 137 Cb 0.25 -3.45 0.05 0.00 0.01 0.00 0.00 72.50 69.36 2pfu s THR 137 CO -0.13 -0.30 0.47 0.00 -0.69 0.00 0.00 174.62 173.96 2pfu s ALA 138 N -2.14 -1.17 -0.29 7.40 0.00 -1.26 -5.16 121.76 119.14 2pfu s ALA 138 Ca 0.35 1.44 -0.21 0.00 0.00 0.00 0.00 51.96 53.55 2pfu s ALA 138 Cb -0.08 -0.85 0.17 0.00 0.00 0.00 0.00 23.12 22.36 2pfu s ALA 138 CO 0.26 -0.24 1.18 -1.59 0.00 0.00 0.00 175.76 175.37 2pfu s LYS 139 N 0.64 0.25 0.08 0.00 -2.85 -1.26 -5.19 119.74 111.41 2pfu s LYS 139 Ca -0.03 0.36 -0.02 0.00 -1.00 0.00 0.00 55.97 55.27 2pfu s LYS 139 Cb -0.05 0.09 -0.03 0.00 -2.06 0.00 0.00 37.83 35.78 2pfu s LYS 139 CO -0.04 -0.04 0.04 0.00 0.10 0.00 0.00 175.35 175.40 2pfu s ALA 140 N 0.66 0.48 0.00 0.59 0.00 -1.26 -5.36 121.76 116.87 2pfu s ALA 140 Ca -0.01 -1.19 0.00 0.00 0.00 0.00 0.00 51.96 50.76 2pfu s ALA 140 Cb -0.04 0.48 0.00 0.00 0.00 0.00 0.00 23.12 23.56 2pfu s ALA 140 CO -0.12 -0.43 0.00 1.17 0.00 0.00 0.00 175.76 176.38