#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 -0.72 -0.04 6.12 -4.77 -1.26 -5.17 116.67 110.83 2pfu s ASP 44 Ca 0.00 1.20 -0.02 0.00 -3.30 0.00 0.00 52.55 50.43 2pfu s ASP 44 Cb 0.00 1.28 0.03 0.00 -1.09 0.00 0.00 42.92 43.13 2pfu s ASP 44 CO 0.00 -0.19 0.10 0.54 0.70 0.00 0.00 175.17 176.31 2pfu s VAL 45 N 1.18 -0.03 0.22 2.11 0.11 -1.26 -5.11 120.40 117.61 2pfu s VAL 45 Ca -0.06 0.12 0.00 0.00 -2.93 0.00 0.00 61.98 59.11 2pfu s VAL 45 Cb -0.05 -0.16 0.00 0.00 -1.53 0.00 0.00 36.38 34.64 2pfu s VAL 45 CO -0.14 0.05 0.00 1.17 -3.33 0.00 0.00 175.10 172.86 2pfu n LYS 46 N 3.78 -1.92 -3.01 1.54 4.81 -1.26 -4.98 118.16 117.12 2pfu n LYS 46 Ca -0.22 1.26 -0.12 0.00 -0.87 0.00 0.00 58.31 58.37 2pfu n LYS 46 Cb 0.54 -2.34 0.01 0.00 0.02 0.00 0.00 35.03 33.26 2pfu n LYS 46 CO 0.00 0.00 0.00 0.28 1.17 0.00 0.00 177.40 178.85 2pfu n VAL 47 N -3.35 -8.56 -3.63 3.15 0.31 -1.26 -4.96 118.33 100.04 2pfu n VAL 47 Ca 0.01 0.90 -0.37 0.00 -0.01 0.00 0.00 64.34 64.87 2pfu n VAL 47 Cb 0.43 -5.82 -0.09 0.00 -0.91 0.00 0.00 33.84 27.45 2pfu n VAL 47 CO 0.00 0.00 0.00 0.54 -1.32 0.00 0.00 176.83 176.05 2pfu s ASN 48 N -1.91 6.15 -0.67 4.52 2.20 -1.26 -5.02 114.94 118.95 2pfu s ASN 48 Ca 0.19 0.15 0.05 0.00 -0.94 0.00 0.00 52.86 52.32 2pfu s ASN 48 Cb -0.04 -2.12 0.23 0.00 -2.00 0.00 0.00 41.25 37.33 2pfu s ASN 48 CO 0.70 0.04 0.71 0.18 -2.94 0.00 0.00 177.10 175.79 2pfu n LEU 49 N 4.35 3.68 -4.77 3.54 4.77 -1.26 -5.09 117.00 122.22 2pfu n LEU 49 Ca -0.14 -5.39 -0.35 0.00 -0.03 0.00 0.00 56.01 50.09 2pfu n LEU 49 Cb 0.52 -0.71 -0.00 0.00 -2.33 0.00 0.00 43.42 40.90 2pfu n LEU 49 CO 0.35 1.98 0.79 -2.16 -1.33 0.00 0.00 177.39 177.03 2pfu s PRO 50 N -2.27 3.43 -0.30 3.23 0.04 -1.26 -5.03 135.00 132.84 2pfu s PRO 50 Ca 0.36 1.64 -0.14 0.00 0.04 0.00 0.00 61.00 62.91 2pfu s PRO 50 Cb 0.10 -2.08 0.18 0.00 0.04 0.00 0.00 34.50 32.75 2pfu s PRO 50 CO -0.04 -0.79 1.12 0.00 0.04 0.00 0.00 177.00 177.32 2pfu s ALA 51 N -1.73 -4.30 -0.21 8.56 0.00 -1.26 -5.09 121.76 117.74 2pfu s ALA 51 Ca 0.71 1.40 -0.11 0.00 0.00 0.00 0.00 51.96 53.97 2pfu s ALA 51 Cb -0.25 -2.88 0.04 0.00 0.00 0.00 0.00 23.12 20.03 2pfu s ALA 51 CO 0.28 -2.13 0.21 0.43 0.00 0.00 0.00 175.76 174.56 2pfu n SER 52 N 5.07 -1.62 -1.38 0.00 7.64 -1.26 -5.02 113.62 117.04 2pfu n SER 52 Ca 0.10 1.37 -0.05 0.00 1.01 0.00 0.00 58.87 61.29 2pfu n SER 52 Cb 0.58 -5.27 -0.02 0.00 -1.01 0.00 0.00 64.21 58.50 2pfu n SER 52 CO 0.00 0.00 0.00 1.07 -3.01 0.00 0.00 175.04 173.10 2pfu n THR 53 N 1.57 0.00 -4.06 0.44 5.66 -1.26 -5.13 114.28 111.49 2pfu n THR 53 Ca -0.36 -0.24 -0.36 0.00 -3.05 0.00 0.00 64.05 60.04 2pfu n THR 53 Cb 0.56 0.59 -0.07 0.00 -1.55 0.00 0.00 70.33 69.85 2pfu n THR 53 CO 0.00 0.00 0.00 -0.94 -3.05 0.00 0.00 175.07 171.08 2pfu s SER 54 N -0.94 5.95 0.27 1.09 1.04 -1.26 -5.11 113.70 114.74 2pfu s SER 54 Ca 0.02 0.33 0.11 0.00 0.48 0.00 0.00 55.95 56.89 2pfu s SER 54 Cb 0.11 -1.84 -0.05 0.00 0.10 0.00 0.00 66.02 64.35 2pfu s SER 54 CO -0.03 0.38 -0.11 0.42 0.98 0.00 0.00 173.24 174.88 2pfu s THR 55 N -1.01 2.93 1.08 2.02 -4.23 -1.26 -5.14 115.64 110.04 2pfu s THR 55 Ca 0.16 -2.15 -0.15 0.00 -1.18 0.00 0.00 61.69 58.37 2pfu s THR 55 Cb -0.12 -2.55 0.23 0.00 1.34 0.00 0.00 72.50 71.41 2pfu s THR 55 CO 0.05 -0.37 1.10 -2.16 -0.54 0.00 0.00 174.62 172.70 2pfu s PRO 56 N -3.53 -0.27 -0.39 3.99 0.04 -1.26 -5.04 135.00 128.53 2pfu s PRO 56 Ca 0.30 0.28 0.08 0.00 0.04 0.00 0.00 61.00 61.70 2pfu s PRO 56 Cb -0.06 -1.68 0.26 0.00 0.04 0.00 0.00 34.50 33.07 2pfu s PRO 56 CO 0.17 -3.15 0.56 1.04 0.04 0.00 0.00 177.00 175.66 2pfu n GLN 57 N -4.43 0.75 -2.25 4.56 6.02 -1.26 -5.12 117.38 115.64 2pfu n GLN 57 Ca 0.08 -3.21 -0.39 0.00 -0.01 0.00 0.00 57.00 53.47 2pfu n GLN 57 Cb 0.58 -1.28 -0.02 0.00 1.02 0.00 0.00 30.24 30.54 2pfu n GLN 57 CO 0.00 0.00 0.00 -1.25 -1.01 0.00 0.00 177.06 174.80 2pfu s PRO 58 N -1.30 4.15 -0.47 -1.09 0.04 -1.26 -5.01 135.00 130.07 2pfu s PRO 58 Ca 0.36 1.93 0.07 0.00 0.04 0.00 0.00 61.00 63.40 2pfu s PRO 58 Cb 0.19 -2.80 0.25 0.00 0.04 0.00 0.00 34.50 32.19 2pfu s PRO 58 CO -0.11 -0.26 0.60 0.54 0.04 0.00 0.00 177.00 177.81 2pfu n ARG 59 N 0.31 1.30 -1.10 4.56 1.74 -1.26 -5.12 116.66 117.09 2pfu n ARG 59 Ca 0.03 -3.69 -0.30 0.00 -0.77 0.00 0.00 57.85 53.13 2pfu n ARG 59 Cb 0.45 -1.56 0.22 0.00 -1.02 0.00 0.00 32.46 30.56 2pfu n ARG 59 CO 0.00 0.00 0.00 -1.25 -1.52 0.00 0.00 177.63 174.86 2pfu s PRO 60 N -1.65 -0.75 -0.32 5.56 0.04 -1.26 -5.02 135.00 131.60 2pfu s PRO 60 Ca 0.37 0.11 -0.08 0.00 0.04 0.00 0.00 61.00 61.43 2pfu s PRO 60 Cb 0.17 -1.64 0.01 0.00 0.04 0.00 0.00 34.50 33.09 2pfu s PRO 60 CO -0.08 -3.43 0.13 -1.21 0.04 0.00 0.00 177.00 172.45 2pfu s GLU 61 N -5.26 3.06 0.06 4.56 2.02 -1.26 -5.07 118.70 116.81 2pfu s GLU 61 Ca 0.69 -0.89 -0.04 0.00 0.02 0.00 0.00 54.97 54.75 2pfu s GLU 61 Cb -0.13 -3.51 -0.02 0.00 0.10 0.00 0.00 34.13 30.57 2pfu s GLU 61 CO 0.57 -0.51 0.07 -1.59 0.02 0.00 0.00 175.26 173.81 2pfu s LYS 62 N 1.53 0.68 0.86 1.61 0.00 -1.26 -5.16 119.74 118.01 2pfu s LYS 62 Ca 0.03 -1.05 -0.11 0.00 0.00 0.00 0.00 55.97 54.83 2pfu s LYS 62 Cb -0.18 0.26 0.11 0.00 0.00 0.00 0.00 37.83 38.02 2pfu s LYS 62 CO 0.04 -0.17 1.09 -1.25 0.00 0.00 0.00 175.35 175.07 2pfu s PRO 63 N -3.66 1.53 -0.25 1.78 0.04 -1.26 -5.01 135.00 128.17 2pfu s PRO 63 Ca 0.04 0.92 -0.19 0.00 0.04 0.00 0.00 61.00 61.81 2pfu s PRO 63 Cb 0.05 -1.83 -0.02 0.00 0.04 0.00 0.00 34.50 32.74 2pfu s PRO 63 CO -0.09 -2.08 0.57 0.08 0.04 0.00 0.00 177.00 175.52 2pfu s VAL 64 N -2.93 5.03 -0.08 -0.36 1.01 -1.25 -5.05 120.40 116.77 2pfu s VAL 64 Ca 0.63 1.00 0.04 0.00 0.00 0.00 0.00 61.98 63.65 2pfu s VAL 64 Cb -0.18 -3.88 0.00 0.00 0.00 0.00 0.00 36.38 32.33 2pfu s VAL 64 CO 0.57 0.06 -0.20 -0.47 0.00 0.00 0.00 175.10 175.06 2pfu s TYR 65 N 2.36 2.16 -0.10 5.22 6.14 -1.26 -2.05 117.35 129.82 2pfu s TYR 65 Ca 0.24 -0.82 -0.03 0.00 0.64 0.00 0.00 57.07 57.10 2pfu s TYR 65 Cb -0.16 -1.46 -0.03 0.00 0.42 0.00 0.00 41.96 40.73 2pfu s TYR 65 CO 0.09 -0.33 0.02 -0.51 0.64 0.00 0.00 175.55 175.46 2pfu s LEU 66 N 0.35 3.70 -0.13 6.97 1.43 -0.57 -4.83 118.68 125.59 2pfu s LEU 66 Ca -0.15 0.18 -0.02 0.00 -1.03 0.00 0.00 54.13 53.12 2pfu s LEU 66 Cb -0.16 -1.86 0.04 0.00 0.03 0.00 0.00 46.19 44.24 2pfu s LEU 66 CO 0.06 0.37 0.01 -0.44 0.23 0.00 0.00 176.35 176.58 2pfu s SER 67 N -0.82 2.21 0.42 2.29 0.01 -1.23 -1.72 113.70 114.86 2pfu s SER 67 Ca 0.13 -0.42 0.07 0.00 1.31 0.00 0.00 55.95 57.04 2pfu s SER 67 Cb -0.12 -0.55 -0.05 0.00 0.21 0.00 0.00 66.02 65.52 2pfu s SER 67 CO 0.02 -0.23 0.17 -0.69 0.41 0.00 0.00 173.24 172.92 2pfu s VAL 68 N 1.89 2.19 0.18 3.43 1.01 -0.66 -0.09 120.40 128.35 2pfu s VAL 68 Ca 0.02 -1.72 -0.22 0.00 0.00 0.00 0.00 61.98 60.06 2pfu s VAL 68 Cb -0.14 -2.91 0.08 0.00 0.00 0.00 0.00 36.38 33.40 2pfu s VAL 68 CO -0.07 0.00 1.04 -1.59 0.00 0.00 0.00 175.10 174.49 2pfu s LYS 69 N -3.91 1.29 1.30 2.72 -2.85 0.54 -2.22 119.74 116.62 2pfu s LYS 69 Ca 0.38 -0.83 0.00 0.00 -1.00 0.00 0.00 55.97 54.52 2pfu s LYS 69 Cb 0.04 0.36 0.00 0.00 -2.06 0.00 0.00 37.83 36.17 2pfu s LYS 69 CO 0.21 -0.60 0.00 0.00 0.10 0.00 0.00 175.35 175.06 2pfu n ALA 70 N -0.70 0.00 -0.31 0.59 0.00 -1.26 -1.61 120.51 117.21 2pfu n ALA 70 Ca -0.03 0.00 0.11 0.00 0.00 0.00 0.00 53.44 53.52 2pfu n ALA 70 Cb 0.59 0.00 0.28 0.00 0.00 0.00 0.00 19.45 20.33 2pfu n ALA 70 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.50 177.06 2pfu h ASP 71 N 0.00 0.53 0.00 0.00 5.19 -2.02 -3.41 116.42 116.71 2pfu h ASP 71 Ca 0.00 0.12 0.00 0.00 -0.62 0.00 0.00 57.03 56.53 2pfu h ASP 71 Cb 0.00 0.04 0.00 0.00 0.18 0.00 0.00 39.33 39.55 2pfu h ASP 71 CO 0.00 0.15 0.00 -0.46 -3.12 0.00 0.00 179.24 175.81 2pfu n ASN 72 N -4.90 0.00 -3.69 6.45 0.23 -1.19 -4.73 115.26 107.42 2pfu n ASN 72 Ca 0.21 0.00 -0.10 0.00 -0.53 0.00 0.00 54.58 54.15 2pfu n ASN 72 Cb 0.56 0.00 -0.10 0.00 -2.08 0.00 0.00 39.78 38.15 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 -0.56 0.06 0.53 0.15 -0.63 -4.74 113.70 108.51 2pfu s SER 73 Ca 0.00 0.96 -0.01 0.00 0.70 0.00 0.00 55.95 57.60 2pfu s SER 73 Cb 0.00 0.84 -0.04 0.00 -1.71 0.00 0.00 66.02 65.11 2pfu s SER 73 CO 0.00 -0.19 0.22 -0.04 1.20 0.00 0.00 173.24 174.43 2pfu s MET 74 N 1.33 3.46 -0.34 5.44 -1.94 -0.79 -0.34 119.30 126.12 2pfu s MET 74 Ca -0.09 -0.39 0.06 0.00 -1.71 0.00 0.00 55.69 53.56 2pfu s MET 74 Cb -0.08 -3.03 0.18 0.00 2.01 0.00 0.00 34.83 33.91 2pfu s MET 74 CO -0.12 0.61 0.54 0.12 -0.01 0.00 0.00 175.02 176.15 2pfu s PHE 75 N -1.50 -1.45 0.69 -0.03 2.19 0.87 -2.59 117.98 116.16 2pfu s PHE 75 Ca 0.35 0.39 -0.13 0.00 0.33 0.00 0.00 56.93 57.87 2pfu s PHE 75 Cb -0.13 0.13 0.01 0.00 -1.31 0.00 0.00 43.02 41.72 2pfu s PHE 75 CO 0.26 -1.09 1.08 0.42 1.83 0.00 0.00 175.22 177.73 2pfu s ILE 76 N 2.24 3.61 0.49 3.12 -1.09 -1.00 -4.49 121.20 124.08 2pfu s ILE 76 Ca 0.13 0.62 0.37 0.00 -2.23 0.00 0.00 60.65 59.54 2pfu s ILE 76 Cb -0.09 -3.19 0.57 0.00 -1.58 0.00 0.00 42.46 38.17 2pfu s ILE 76 CO -0.17 -0.59 1.65 1.23 -1.23 0.00 0.00 174.94 175.84 2pfu h GLY 77 N -0.41 0.63 -5.02 6.18 0.00 -1.96 -2.84 103.07 99.65 2pfu h GLY 77 Ca -0.45 -0.06 -0.25 0.00 0.00 0.00 0.00 47.33 46.57 2pfu h GLY 77 CO 0.55 -0.18 -0.58 -2.01 0.00 0.00 0.00 176.54 174.32 2pfu n ASN 78 N -4.35 -0.89 -2.70 0.19 2.85 -1.26 -5.03 115.26 104.07 2pfu n ASN 78 Ca 0.36 -2.47 -0.01 0.00 -0.11 0.00 0.00 54.58 52.36 2pfu n ASN 78 Cb 1.54 0.54 0.02 0.00 1.24 0.00 0.00 39.78 43.12 2pfu n ASN 78 CO 0.00 0.00 0.00 -1.81 -2.11 0.00 0.00 177.26 173.34 2pfu s ASP 79 N -1.78 -0.20 0.27 1.20 1.01 -1.07 -5.16 116.67 110.94 2pfu s ASP 79 Ca 0.22 -0.17 -0.29 0.00 0.71 0.00 0.00 52.55 53.02 2pfu s ASP 79 Cb 0.42 0.26 -0.09 0.00 1.01 0.00 0.00 42.92 44.51 2pfu s ASP 79 CO -0.06 -0.01 1.26 -2.16 0.21 0.00 0.00 175.17 174.40 2pfu s PRO 80 N 1.49 4.44 0.31 8.23 0.04 -1.26 -2.39 135.00 145.85 2pfu s PRO 80 Ca 0.19 2.05 -0.07 0.00 0.04 0.00 0.00 61.00 63.21 2pfu s PRO 80 Cb 0.09 -3.15 0.03 0.00 0.04 0.00 0.00 34.50 31.51 2pfu s PRO 80 CO -0.13 -0.12 0.53 1.33 0.04 0.00 0.00 177.00 178.65 2pfu n VAL 81 N 1.61 0.00 -4.45 -0.36 0.24 -1.07 -4.92 118.33 109.39 2pfu n VAL 81 Ca 0.02 -1.13 -0.22 0.00 -2.04 0.00 0.00 64.34 60.97 2pfu n VAL 81 Cb 0.43 0.86 -0.10 0.00 -1.47 0.00 0.00 33.84 33.55 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 -2.50 1.70 0.03 3.34 2.01 -1.26 -1.88 115.64 117.08 2pfu s THR 82 Ca 0.18 -2.12 0.31 0.00 0.31 0.00 0.00 61.69 60.37 2pfu s THR 82 Cb -0.02 -2.50 0.32 0.00 0.01 0.00 0.00 72.50 70.30 2pfu s THR 82 CO 0.13 -0.26 1.93 -0.78 -0.69 0.00 0.00 174.62 174.95 2pfu h ASP 83 N 2.23 0.00 0.00 3.53 3.58 -1.94 0.26 116.42 124.07 2pfu h ASP 83 Ca -0.40 0.00 -0.13 0.00 0.42 0.00 0.00 57.03 56.92 2pfu h ASP 83 Cb 1.24 0.00 -0.02 0.00 1.72 0.00 0.00 39.33 42.27 2pfu h ASP 83 CO 0.68 0.00 -0.70 -0.08 -2.88 0.00 0.00 179.24 176.26 2pfu h GLU 84 N 0.00 0.00 -0.58 0.28 4.81 -1.97 -3.35 114.58 113.77 2pfu h GLU 84 Ca 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.23 2pfu h GLU 84 Cb 0.18 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.56 2pfu h GLU 84 CO 0.00 0.98 0.00 -2.37 -0.73 0.00 0.00 179.01 176.89 2pfu n THR 85 N -4.51 1.03 0.11 0.32 5.66 -1.09 -4.32 114.28 111.49 2pfu n THR 85 Ca -0.22 -0.68 -0.13 0.00 -3.05 0.00 0.00 64.05 59.96 2pfu n THR 85 Cb 0.58 0.00 -0.08 0.00 -1.55 0.00 0.00 70.33 69.28 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 2.45 -0.25 -0.05 1.09 1.85 -0.63 -0.22 114.93 119.18 2pfu h MET 86 Ca 0.00 0.02 -0.00 0.00 -0.61 0.00 0.00 59.70 59.11 2pfu h MET 86 Cb 0.92 0.06 -0.00 0.00 0.43 0.00 0.00 31.60 33.01 2pfu h MET 86 CO 0.13 -0.02 0.03 0.82 -0.40 0.00 0.00 176.91 177.46 2pfu h ILE 87 N -0.44 1.04 -0.14 1.77 1.08 -1.84 0.47 117.51 119.46 2pfu h ILE 87 Ca -0.03 -0.12 0.03 0.00 -0.39 0.00 0.00 64.86 64.35 2pfu h ILE 87 Cb 0.34 1.04 -0.03 0.00 -3.07 0.00 0.00 36.82 35.09 2pfu h ILE 87 CO 0.04 0.04 -0.05 0.71 -0.69 0.00 0.00 178.15 178.20 2pfu h THR 88 N 0.03 0.81 0.91 -0.27 1.35 -1.81 0.24 112.91 114.17 2pfu h THR 88 Ca 0.02 0.00 -0.04 0.00 -0.55 0.00 0.00 66.41 65.83 2pfu h THR 88 Cb 0.04 0.81 0.01 0.00 -1.73 0.00 0.00 68.15 67.28 2pfu h THR 88 CO -0.00 0.00 -0.44 0.00 -0.25 0.00 0.00 175.52 174.83 2pfu h ALA 89 N 1.11 -1.23 -0.81 6.62 0.00 -0.91 -2.06 119.26 121.98 2pfu h ALA 89 Ca 0.07 -0.27 0.14 0.00 0.00 0.00 0.00 54.91 54.86 2pfu h ALA 89 Cb 0.14 0.47 -0.09 0.00 0.00 0.00 0.00 17.79 18.31 2pfu h ALA 89 CO -0.16 -1.17 0.39 -0.07 0.00 0.00 0.00 179.25 178.24 2pfu h LEU 90 N -1.27 0.44 -1.67 0.00 3.38 -0.83 0.16 115.31 115.52 2pfu h LEU 90 Ca -0.13 0.10 0.03 0.00 0.09 0.00 0.00 57.88 57.97 2pfu h LEU 90 Cb 0.94 0.04 -0.02 0.00 0.09 0.00 0.00 40.66 41.71 2pfu h LEU 90 CO 0.21 0.18 0.27 0.78 0.09 0.00 0.00 178.44 179.96 2pfu h ASN 91 N 0.55 0.38 0.13 -0.43 -0.26 -0.39 0.25 115.58 115.81 2pfu h ASN 91 Ca 0.44 -0.01 -0.01 0.00 -0.56 0.00 0.00 56.30 56.17 2pfu h ASN 91 Cb 0.65 -0.09 0.00 0.00 -1.06 0.00 0.00 38.32 37.82 2pfu h ASN 91 CO -0.38 0.26 -0.06 0.00 -1.06 0.00 0.00 177.43 176.20 2pfu h ALA 92 N 1.77 -0.17 0.19 -0.83 0.00 0.05 0.25 119.26 120.52 2pfu h ALA 92 Ca 0.16 -0.17 -0.01 0.00 0.00 0.00 0.00 54.91 54.89 2pfu h ALA 92 Cb 0.10 0.07 0.00 0.00 0.00 0.00 0.00 17.79 17.96 2pfu h ALA 92 CO -0.04 -0.43 -0.09 -0.07 0.00 0.00 0.00 179.25 178.62 2pfu h LEU 93 N -0.51 -0.22 -2.24 0.00 3.38 -1.08 -3.01 115.31 111.64 2pfu h LEU 93 Ca -0.02 -0.27 -0.01 0.00 0.09 0.00 0.00 57.88 57.68 2pfu h LEU 93 Cb 0.40 0.06 -0.00 0.00 0.09 0.00 0.00 40.66 41.21 2pfu h LEU 93 CO 0.03 0.18 -0.04 0.71 0.09 0.00 0.00 178.44 179.41 2pfu h THR 94 N -0.65 0.24 -2.56 0.22 1.35 -0.60 -3.46 112.91 107.44 2pfu h THR 94 Ca -0.03 -0.30 -0.35 0.00 -0.55 0.00 0.00 66.41 65.19 2pfu h THR 94 Cb 0.47 1.23 -0.01 0.00 -1.73 0.00 0.00 68.15 68.11 2pfu h THR 94 CO 0.04 0.04 -0.45 1.21 -0.25 0.00 0.00 175.52 176.11 2pfu n GLU 95 N -3.34 -1.55 -1.11 4.72 2.13 0.84 -2.98 120.64 119.35 2pfu n GLU 95 Ca -0.02 0.84 0.00 0.00 0.66 0.00 0.00 57.16 58.64 2pfu n GLU 95 Cb 0.18 -5.32 0.00 0.00 0.27 0.00 0.00 31.44 26.58 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 -1.04 1.01 3.11 8.31 0.00 -0.97 -5.03 105.19 110.59 2pfu n GLY 96 Ca -0.20 -0.32 -0.34 0.00 0.00 0.00 0.00 46.02 45.16 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 -2.27 2.08 -0.19 1.61 -0.14 -1.16 -4.93 119.74 114.75 2pfu s LYS 97 Ca 0.00 -1.57 0.16 0.00 -1.36 0.00 0.00 55.97 53.20 2pfu s LYS 97 Cb 0.00 -3.27 -0.24 0.00 -1.68 0.00 0.00 37.83 32.64 2pfu s LYS 97 CO 0.00 -0.82 0.10 1.63 -0.76 0.00 0.00 175.35 175.50 2pfu n LYS 98 N 4.51 0.68 -0.30 1.68 4.01 -1.26 -4.35 118.16 123.14 2pfu n LYS 98 Ca -0.06 0.03 0.16 0.00 -0.51 0.00 0.00 58.31 57.93 2pfu n LYS 98 Cb 0.42 -1.55 0.41 0.00 -0.51 0.00 0.00 35.03 33.81 2pfu n LYS 98 CO 0.00 0.00 0.00 0.22 -1.11 0.00 0.00 177.40 176.51 2pfu h ASP 99 N 0.00 0.61 -1.83 4.39 3.58 -1.90 -3.34 116.42 117.93 2pfu h ASP 99 Ca -0.53 0.07 -0.67 0.00 0.42 0.00 0.00 57.03 56.32 2pfu h ASP 99 Cb 2.20 -0.05 0.02 0.00 1.72 0.00 0.00 39.33 43.22 2pfu h ASP 99 CO 0.02 0.24 0.94 0.41 -2.88 0.00 0.00 179.24 177.97 2pfu n THR 100 N -4.62 0.37 -1.67 2.25 -1.04 -1.26 -4.49 114.28 103.81 2pfu n THR 100 Ca 0.21 -0.07 -0.43 0.00 -2.04 0.00 0.00 64.05 61.72 2pfu n THR 100 Cb 0.62 -1.50 -0.03 0.00 -1.82 0.00 0.00 70.33 67.60 2pfu n THR 100 CO 0.00 0.00 0.00 0.41 -0.64 0.00 0.00 175.07 174.84 2pfu n THR 101 N 4.54 0.64 -4.01 12.58 -1.04 -1.25 -4.77 114.28 120.97 2pfu n THR 101 Ca 0.23 -0.12 -0.31 0.00 -2.04 0.00 0.00 64.05 61.82 2pfu n THR 101 Cb 0.22 -2.21 -0.16 0.00 -1.82 0.00 0.00 70.33 66.37 2pfu n THR 101 CO 0.00 0.00 0.00 -0.63 -0.64 0.00 0.00 175.07 173.80 2pfu s ILE 102 N 3.96 1.79 -0.08 12.58 1.01 -0.98 -3.83 121.20 135.66 2pfu s ILE 102 Ca 0.88 -1.21 -0.30 0.00 0.00 0.00 0.00 60.65 60.02 2pfu s ILE 102 Cb -0.48 -1.89 -0.02 0.00 0.01 0.00 0.00 42.46 40.07 2pfu s ILE 102 CO 0.42 0.10 1.14 -0.36 0.00 0.00 0.00 174.94 176.24 2pfu s PHE 103 N 1.31 3.27 -0.55 3.97 0.40 -0.87 -0.08 117.98 125.43 2pfu s PHE 103 Ca -0.04 1.32 -0.19 0.00 -0.60 0.00 0.00 56.93 57.42 2pfu s PHE 103 Cb -0.17 -3.36 0.08 0.00 0.51 0.00 0.00 43.02 40.08 2pfu s PHE 103 CO -0.07 -1.00 0.66 0.12 0.70 0.00 0.00 175.22 175.62 2pfu s PHE 104 N 2.23 3.03 -0.17 0.36 5.36 0.02 -1.52 117.98 127.30 2pfu s PHE 104 Ca 0.53 -0.77 -0.02 0.00 -0.96 0.00 0.00 56.93 55.71 2pfu s PHE 104 Cb -0.23 -3.77 -0.01 0.00 -0.34 0.00 0.00 43.02 38.67 2pfu s PHE 104 CO 0.20 -1.16 -0.08 0.50 -1.46 0.00 0.00 175.22 173.22 2pfu s ARG 105 N 2.62 3.42 0.03 10.12 3.52 -0.70 -4.05 118.95 133.90 2pfu s ARG 105 Ca 0.13 -0.64 0.02 0.00 -0.13 0.00 0.00 55.73 55.11 2pfu s ARG 105 Cb -0.22 -2.82 -0.02 0.00 -1.56 0.00 0.00 34.95 30.33 2pfu s ARG 105 CO 0.09 0.05 -0.07 0.00 -0.81 0.00 0.00 175.30 174.56 2pfu s ALA 106 N 0.81 0.55 0.89 6.12 0.00 -1.26 -1.65 121.76 127.21 2pfu s ALA 106 Ca -0.03 -0.59 -0.14 0.00 0.00 0.00 0.00 51.96 51.20 2pfu s ALA 106 Cb -0.15 -0.02 0.01 0.00 0.00 0.00 0.00 23.12 22.96 2pfu s ALA 106 CO 0.01 0.03 0.40 -0.25 0.00 0.00 0.00 175.76 175.95 2pfu n ASP 107 N 1.97 -1.97 0.00 0.00 9.92 -0.94 -4.85 116.55 120.68 2pfu n ASP 107 Ca -0.19 0.40 0.13 0.00 -0.53 0.00 0.00 54.79 54.60 2pfu n ASP 107 Cb 0.56 -1.19 0.70 0.00 -0.64 0.00 0.00 41.12 40.55 2pfu n ASP 107 CO 0.00 0.00 0.00 2.29 0.13 0.00 0.00 177.20 179.62 2pfu n LYS 108 N -1.27 0.49 -0.98 -1.24 2.85 -1.26 -3.33 118.16 113.42 2pfu n LYS 108 Ca 0.07 0.03 -0.20 0.00 -1.05 0.00 0.00 58.31 57.16 2pfu n LYS 108 Cb 0.53 -1.50 0.12 0.00 -0.65 0.00 0.00 35.03 33.53 2pfu n LYS 108 CO 0.00 0.00 0.00 0.25 -0.05 0.00 0.00 177.40 177.60 2pfu n THR 109 N -1.22 2.81 -3.65 0.58 -2.24 -1.26 -4.94 114.28 104.37 2pfu n THR 109 Ca 0.15 -1.66 -0.35 0.00 -2.27 0.00 0.00 64.05 59.92 2pfu n THR 109 Cb 0.18 -0.73 -0.05 0.00 -2.10 0.00 0.00 70.33 67.63 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 5.18 0.43 2.28 1.01 -1.21 -4.68 120.40 120.64 2pfu s VAL 110 Ca 0.45 0.39 -0.03 0.00 0.00 0.00 0.00 61.98 62.80 2pfu s VAL 110 Cb 0.37 -3.61 -0.03 0.00 0.00 0.00 0.00 36.38 33.10 2pfu s VAL 110 CO 0.07 0.37 0.69 -0.62 0.00 0.00 0.00 175.10 175.61 2pfu s ASP 111 N -1.60 6.26 0.41 3.32 2.15 -1.26 -4.99 116.67 120.96 2pfu s ASP 111 Ca 0.29 0.72 0.11 0.00 0.43 0.00 0.00 52.55 54.09 2pfu s ASP 111 Cb -0.14 -2.14 0.85 0.00 -0.30 0.00 0.00 42.92 41.19 2pfu s ASP 111 CO 0.16 -0.47 1.95 0.22 -0.17 0.00 0.00 175.17 176.86 2pfu h TYR 112 N 0.44 0.20 0.00 -5.34 3.20 -2.00 -1.84 116.97 111.64 2pfu h TYR 112 Ca -0.48 -0.02 -0.07 0.00 3.14 0.00 0.00 58.73 61.30 2pfu h TYR 112 Cb 1.21 -0.06 -0.01 0.00 1.54 0.00 0.00 36.73 39.41 2pfu h TYR 112 CO 0.55 0.31 -0.36 0.93 -1.64 0.00 0.00 178.16 177.96 2pfu h GLU 113 N 0.19 0.00 0.06 1.82 5.08 -1.99 -2.17 114.58 117.58 2pfu h GLU 113 Ca 0.04 0.00 -0.00 0.00 -1.00 0.00 0.00 59.36 58.40 2pfu h GLU 113 Cb 0.32 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.57 2pfu h GLU 113 CO 0.02 0.36 -0.03 1.15 -1.00 0.00 0.00 179.01 179.50 2pfu h THR 114 N 0.00 1.24 0.00 1.13 2.02 -1.69 -2.49 112.91 113.11 2pfu h THR 114 Ca -0.00 -1.49 -0.02 0.00 0.77 0.00 0.00 66.41 65.67 2pfu h THR 114 Cb 0.73 2.15 -0.00 0.00 -1.74 0.00 0.00 68.15 69.29 2pfu h THR 114 CO 0.05 0.35 -0.08 0.17 0.37 0.00 0.00 175.52 176.37 2pfu h LEU 115 N -0.81 0.00 -0.11 2.58 8.10 -1.49 -1.88 115.31 121.71 2pfu h LEU 115 Ca -0.01 0.00 -0.19 0.00 0.11 0.00 0.00 57.88 57.79 2pfu h LEU 115 Cb 0.63 0.00 0.01 0.00 -0.44 0.00 0.00 40.66 40.86 2pfu h LEU 115 CO 0.01 0.08 -0.68 -0.03 -4.11 0.00 0.00 178.44 173.71 2pfu h MET 116 N 0.00 0.65 -0.34 0.17 4.05 -1.42 -2.06 114.93 115.99 2pfu h MET 116 Ca -0.00 -0.56 -0.04 0.00 -0.28 0.00 0.00 59.70 58.82 2pfu h MET 116 Cb 0.18 0.12 -0.01 0.00 -0.80 0.00 0.00 31.60 31.09 2pfu h MET 116 CO 0.01 1.17 0.05 0.87 0.23 0.00 0.00 176.91 179.25 2pfu h LYS 117 N 0.31 0.56 -0.05 0.39 1.57 -0.94 -2.70 116.57 115.70 2pfu h LYS 117 Ca -0.06 -0.15 -0.08 0.00 -1.87 0.00 0.00 60.65 58.49 2pfu h LYS 117 Cb 1.33 -0.06 -0.01 0.00 0.08 0.00 0.00 32.23 33.56 2pfu h LYS 117 CO 0.14 0.64 -0.34 -0.39 -0.57 0.00 0.00 179.45 178.94 2pfu h VAL 118 N 0.39 1.26 0.24 0.50 -1.51 -1.43 -2.24 116.25 113.46 2pfu h VAL 118 Ca 0.10 -1.23 -0.01 0.00 -1.23 0.00 0.00 66.70 64.33 2pfu h VAL 118 Cb 0.36 1.60 0.00 0.00 -2.13 0.00 0.00 31.29 31.12 2pfu h VAL 118 CO 0.01 0.36 -0.11 -0.03 -1.23 0.00 0.00 177.57 176.57 2pfu h MET 119 N 0.09 -0.30 0.00 5.19 1.85 -1.12 0.19 114.93 120.83 2pfu h MET 119 Ca 0.01 0.02 -0.05 0.00 -0.61 0.00 0.00 59.70 59.07 2pfu h MET 119 Cb 0.64 0.07 -0.01 0.00 0.43 0.00 0.00 31.60 32.73 2pfu h MET 119 CO 0.05 -0.12 -0.26 0.22 -0.40 0.00 0.00 176.91 176.40 2pfu h ASP 120 N -0.43 0.00 0.13 1.39 1.82 -1.42 -2.26 116.42 115.65 2pfu h ASP 120 Ca -0.03 0.00 -0.01 0.00 -0.39 0.00 0.00 57.03 56.60 2pfu h ASP 120 Cb 0.32 0.00 0.00 0.00 0.68 0.00 0.00 39.33 40.34 2pfu h ASP 120 CO 0.05 0.26 -0.06 0.74 -1.61 0.00 0.00 179.24 178.62 2pfu h THR 121 N 0.00 0.93 -0.09 2.25 2.02 -1.09 -2.67 112.91 114.26 2pfu h THR 121 Ca -0.00 -1.24 0.03 0.00 0.77 0.00 0.00 66.41 65.96 2pfu h THR 121 Cb 0.52 1.59 -0.00 0.00 -1.74 0.00 0.00 68.15 68.52 2pfu h THR 121 CO 0.03 0.25 0.08 0.17 0.37 0.00 0.00 175.52 176.43 2pfu h LEU 122 N -0.86 0.00 -0.03 2.58 8.10 -0.58 0.15 115.31 124.67 2pfu h LEU 122 Ca -0.02 0.00 -0.02 0.00 0.11 0.00 0.00 57.88 57.96 2pfu h LEU 122 Cb 0.54 0.00 0.00 0.00 -0.44 0.00 0.00 40.66 40.76 2pfu h LEU 122 CO 0.03 0.00 -0.05 0.45 -4.11 0.00 0.00 178.44 174.76 2pfu h HIS 123 N 0.00 0.10 -0.01 0.17 3.86 -1.43 -3.04 115.15 114.82 2pfu h HIS 123 Ca 0.05 -0.04 0.00 0.00 -1.16 0.00 0.00 60.37 59.22 2pfu h HIS 123 Cb 0.21 -0.02 0.00 0.00 1.06 0.00 0.00 27.41 28.66 2pfu h HIS 123 CO 0.00 0.62 0.00 0.00 0.86 0.00 0.00 177.93 179.41 2pfu n GLN 124 N -4.75 1.15 0.16 2.45 10.64 -0.88 -3.23 117.38 122.92 2pfu n GLN 124 Ca -0.08 -0.21 0.12 0.00 -1.83 0.00 0.00 57.00 54.99 2pfu n GLN 124 Cb 0.32 -1.48 0.08 0.00 -0.86 0.00 0.00 30.24 28.29 2pfu n GLN 124 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.06 175.23 2pfu h ALA 125 N 4.05 0.73 0.00 2.61 0.00 -0.64 -3.48 119.26 122.53 2pfu h ALA 125 Ca 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 2pfu h ALA 125 Cb 0.11 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.90 2pfu h ALA 125 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 179.25 179.66 2pfu n GLY 126 N 1.14 2.48 3.64 0.00 0.00 -1.20 -5.07 105.19 106.18 2pfu n GLY 126 Ca 0.02 0.00 -0.50 0.00 0.00 0.00 0.00 46.02 45.54 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 -0.77 1.89 0.00 1.61 4.01 -1.16 -4.86 117.16 117.89 2pfu n TYR 127 Ca 0.00 0.45 0.00 0.00 -0.16 0.00 0.00 57.90 58.19 2pfu n TYR 127 Cb 0.00 -2.44 0.00 0.00 -0.31 0.00 0.00 39.34 36.59 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 3.40 1.44 -4.03 7.72 4.77 -1.26 -4.76 117.00 124.28 2pfu n LEU 128 Ca 0.19 0.00 -0.33 0.00 -0.03 0.00 0.00 56.01 55.84 2pfu n LEU 128 Cb 0.23 0.00 -0.13 0.00 -2.33 0.00 0.00 43.42 41.19 2pfu n LEU 128 CO 0.65 0.24 -0.18 -0.54 -1.33 0.00 0.00 177.39 176.23 2pfu s LYS 129 N -1.94 1.95 -0.13 3.23 3.01 -1.25 -5.07 119.74 119.54 2pfu s LYS 129 Ca 0.00 -2.25 0.01 0.00 -1.01 0.00 0.00 55.97 52.72 2pfu s LYS 129 Cb 0.00 -3.41 0.02 0.00 -1.01 0.00 0.00 37.83 33.42 2pfu s LYS 129 CO 0.00 -1.07 -0.16 0.42 0.51 0.00 0.00 175.35 175.05 2pfu s ILE 130 N 0.35 1.65 0.39 2.17 1.09 -1.26 -2.31 121.20 123.28 2pfu s ILE 130 Ca 0.14 -0.71 -0.25 0.00 -1.10 0.00 0.00 60.65 58.72 2pfu s ILE 130 Cb -0.22 -1.51 -0.09 0.00 -1.06 0.00 0.00 42.46 39.59 2pfu s ILE 130 CO -0.04 0.47 1.14 -0.83 -0.10 0.00 0.00 174.94 175.58 2pfu s GLY 131 N 1.13 2.85 -0.77 6.18 0.00 0.88 -4.85 107.32 112.73 2pfu s GLY 131 Ca -0.02 0.90 -0.05 0.00 0.00 0.00 0.00 44.72 45.55 2pfu s GLY 131 CO -0.05 1.40 0.64 1.08 0.00 0.00 0.00 173.10 176.17 2pfu s LEU 132 N -2.47 5.66 0.35 0.66 1.43 -1.26 -0.80 118.68 122.25 2pfu s LEU 132 Ca 0.57 -3.14 -0.28 0.00 -1.03 0.00 0.00 54.13 50.24 2pfu s LEU 132 Cb -0.29 -1.95 -0.11 0.00 0.03 0.00 0.00 46.19 43.87 2pfu s LEU 132 CO 0.36 -0.34 1.47 0.55 0.23 0.00 0.00 176.35 178.62 2pfu n VAL 133 N 3.16 1.80 0.00 -1.59 3.14 -1.26 -3.14 118.33 120.44 2pfu n VAL 133 Ca 0.14 -0.45 0.00 0.00 -2.96 0.00 0.00 64.34 61.07 2pfu n VAL 133 Cb 0.39 -1.89 0.00 0.00 -1.06 0.00 0.00 33.84 31.28 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 0.85 3.14 2.86 7.55 0.00 -1.26 -4.91 105.19 113.42 2pfu n GLY 134 Ca 0.03 -0.86 -0.01 0.00 0.00 0.00 0.00 46.02 45.19 2pfu n GLY 134 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 2pfu n GLU 135 N 0.00 -2.62 -3.53 1.61 4.07 -1.19 -5.06 120.64 113.92 2pfu n GLU 135 Ca 0.00 2.24 -0.10 0.00 -0.06 0.00 0.00 57.16 59.24 2pfu n GLU 135 Cb 0.00 -4.22 -0.02 0.00 -0.06 0.00 0.00 31.44 27.14 2pfu n GLU 135 CO 0.00 0.00 0.00 -1.21 -0.06 0.00 0.00 177.13 175.86 2pfu s GLU 136 N -1.52 1.34 -0.06 5.31 2.02 -1.26 -5.12 118.70 119.41 2pfu s GLU 136 Ca 0.01 -0.57 -0.29 0.00 0.02 0.00 0.00 54.97 54.14 2pfu s GLU 136 Cb -0.00 0.57 -0.07 0.00 0.10 0.00 0.00 34.13 34.72 2pfu s GLU 136 CO 0.58 -0.59 1.92 0.99 0.02 0.00 0.00 175.26 178.18 2pfu s THR 137 N -3.71 3.19 0.63 3.63 2.01 -1.26 -4.96 115.64 115.17 2pfu s THR 137 Ca 0.04 0.22 -0.15 0.00 0.31 0.00 0.00 61.69 62.11 2pfu s THR 137 Cb -0.02 -3.17 -0.02 0.00 0.01 0.00 0.00 72.50 69.30 2pfu s THR 137 CO -0.08 -0.05 1.07 0.00 -0.69 0.00 0.00 174.62 174.87 2pfu s ALA 138 N 5.23 2.66 0.04 7.40 0.00 -1.26 -4.86 121.76 130.97 2pfu s ALA 138 Ca 0.86 0.37 0.00 0.00 0.00 0.00 0.00 51.96 53.19 2pfu s ALA 138 Cb -0.37 -3.24 0.00 0.00 0.00 0.00 0.00 23.12 19.51 2pfu s ALA 138 CO 0.37 -1.00 0.00 1.63 0.00 0.00 0.00 175.76 176.76 2pfu n LYS 139 N -2.33 -0.35 -2.87 0.00 5.02 -1.26 -4.88 118.16 111.49 2pfu n LYS 139 Ca 0.09 0.23 -0.19 0.00 -2.02 0.00 0.00 58.31 56.41 2pfu n LYS 139 Cb 0.53 -0.42 0.04 0.00 -0.02 0.00 0.00 35.03 35.15 2pfu n LYS 139 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 2pfu s ALA 140 N -1.98 4.31 0.00 7.82 0.00 -1.26 -5.23 121.76 125.41 2pfu s ALA 140 Ca 0.00 -1.66 0.00 0.00 0.00 0.00 0.00 51.96 50.30 2pfu s ALA 140 Cb 0.00 -1.76 0.00 0.00 0.00 0.00 0.00 23.12 21.36 2pfu s ALA 140 CO 0.00 -0.62 0.10 0.36 0.00 0.00 0.00 175.76 175.60