#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 -1.67 -4.71 6.12 -0.08 -1.26 -5.14 116.55 109.81 2pfu n ASP 44 Ca 0.00 -2.38 -0.35 0.00 -1.51 0.00 0.00 54.79 50.54 2pfu n ASP 44 Cb 0.00 1.22 -0.09 0.00 2.34 0.00 0.00 41.12 44.59 2pfu n ASP 44 CO 0.00 0.00 0.00 0.54 0.12 0.00 0.00 177.20 177.86 2pfu s VAL 45 N 0.14 4.65 -0.29 5.18 0.11 -1.26 -4.78 120.40 124.15 2pfu s VAL 45 Ca 0.16 -0.11 -0.04 0.00 -2.93 0.00 0.00 61.98 59.07 2pfu s VAL 45 Cb 0.27 -3.00 0.00 0.00 -1.53 0.00 0.00 36.38 32.12 2pfu s VAL 45 CO -0.08 0.58 0.11 0.29 -3.33 0.00 0.00 175.10 172.67 2pfu n LYS 46 N 2.44 -2.85 -4.80 1.54 4.76 -1.26 -5.02 118.16 112.97 2pfu n LYS 46 Ca -0.18 2.38 -0.32 0.00 -2.87 0.00 0.00 58.31 57.31 2pfu n LYS 46 Cb 0.54 -4.72 -0.13 0.00 -1.84 0.00 0.00 35.03 28.88 2pfu n LYS 46 CO 0.00 0.00 0.00 0.08 -1.37 0.00 0.00 177.40 176.11 2pfu s VAL 47 N -1.68 3.13 0.11 -0.18 1.01 -1.26 -5.13 120.40 116.40 2pfu s VAL 47 Ca 0.05 -0.78 0.02 0.00 0.00 0.00 0.00 61.98 61.27 2pfu s VAL 47 Cb -0.01 -2.26 -0.04 0.00 0.00 0.00 0.00 36.38 34.07 2pfu s VAL 47 CO 0.68 0.54 0.23 0.20 0.00 0.00 0.00 175.10 176.74 2pfu s ASN 48 N -0.91 6.23 -0.56 3.32 0.02 -1.26 -5.06 114.94 116.72 2pfu s ASN 48 Ca 0.13 0.17 0.07 0.00 -1.02 0.00 0.00 52.86 52.21 2pfu s ASN 48 Cb -0.11 -1.86 0.25 0.00 0.02 0.00 0.00 41.25 39.55 2pfu s ASN 48 CO 0.02 0.11 0.68 0.18 0.02 0.00 0.00 177.10 178.10 2pfu n LEU 49 N -0.15 2.59 -4.77 0.60 4.77 -1.26 -5.10 117.00 113.69 2pfu n LEU 49 Ca -0.06 -5.20 -0.32 0.00 -0.03 0.00 0.00 56.01 50.40 2pfu n LEU 49 Cb 0.53 -0.23 0.08 0.00 -2.33 0.00 0.00 43.42 41.46 2pfu n LEU 49 CO 0.49 2.07 0.71 -2.16 -1.33 0.00 0.00 177.39 177.17 2pfu s PRO 50 N -2.08 2.41 0.02 3.23 0.04 -1.26 -5.06 135.00 132.31 2pfu s PRO 50 Ca 0.38 1.23 -0.29 0.00 0.04 0.00 0.00 61.00 62.37 2pfu s PRO 50 Cb 0.16 -1.91 0.11 0.00 0.04 0.00 0.00 34.50 32.90 2pfu s PRO 50 CO -0.04 -1.53 1.22 0.00 0.04 0.00 0.00 177.00 176.68 2pfu s ALA 51 N -2.74 -2.12 -0.04 8.56 0.00 -1.26 -5.17 121.76 118.99 2pfu s ALA 51 Ca 0.63 0.52 -0.00 0.00 0.00 0.00 0.00 51.96 53.11 2pfu s ALA 51 Cb -0.18 0.45 0.03 0.00 0.00 0.00 0.00 23.12 23.42 2pfu s ALA 51 CO 0.52 -1.06 0.01 0.45 0.00 0.00 0.00 175.76 175.68 2pfu s SER 52 N -3.03 0.69 0.23 0.00 0.15 -1.26 -5.15 113.70 105.34 2pfu s SER 52 Ca 0.15 -0.01 0.11 0.00 0.70 0.00 0.00 55.95 56.90 2pfu s SER 52 Cb 0.03 -0.23 -0.05 0.00 -1.71 0.00 0.00 66.02 64.07 2pfu s SER 52 CO -0.02 -0.14 -0.20 0.42 1.20 0.00 0.00 173.24 174.49 2pfu s THR 53 N 1.37 2.27 0.65 6.45 -4.23 -1.26 -5.12 115.64 115.78 2pfu s THR 53 Ca -0.05 -2.22 -0.17 0.00 -1.18 0.00 0.00 61.69 58.07 2pfu s THR 53 Cb -0.13 -2.16 -0.02 0.00 1.34 0.00 0.00 72.50 71.53 2pfu s THR 53 CO -0.03 -0.33 1.06 -1.20 -0.54 0.00 0.00 174.62 173.58 2pfu n SER 54 N -0.23 1.06 -2.97 3.99 7.64 -1.26 -5.00 113.62 116.85 2pfu n SER 54 Ca -0.08 0.77 -0.15 0.00 1.01 0.00 0.00 58.87 60.41 2pfu n SER 54 Cb 0.59 -1.44 -0.01 0.00 -1.01 0.00 0.00 64.21 62.33 2pfu n SER 54 CO 0.00 0.00 0.00 0.35 -3.01 0.00 0.00 175.04 172.38 2pfu n THR 55 N -2.04 -0.38 -2.12 0.44 -2.24 -1.26 -5.12 114.28 101.56 2pfu n THR 55 Ca 0.14 -2.49 -0.43 0.00 -2.27 0.00 0.00 64.05 59.01 2pfu n THR 55 Cb 0.48 -0.10 -0.03 0.00 -2.10 0.00 0.00 70.33 68.59 2pfu n THR 55 CO 0.00 0.00 0.00 -2.16 -0.57 0.00 0.00 175.07 172.34 2pfu s PRO 56 N 0.03 3.88 -0.46 -0.78 0.04 -1.26 -4.89 135.00 131.56 2pfu s PRO 56 Ca 0.33 1.74 0.05 0.00 0.04 0.00 0.00 61.00 63.15 2pfu s PRO 56 Cb 0.15 -4.01 0.25 0.00 0.04 0.00 0.00 34.50 30.93 2pfu s PRO 56 CO -0.17 -1.19 0.97 0.94 0.04 0.00 0.00 177.00 177.59 2pfu n GLN 57 N 7.51 0.67 -1.92 4.56 7.27 -1.26 -5.16 117.38 129.05 2pfu n GLN 57 Ca 0.18 -1.55 -0.34 0.00 0.07 0.00 0.00 57.00 55.37 2pfu n GLN 57 Cb 0.45 -1.22 0.03 0.00 2.41 0.00 0.00 30.24 31.91 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 0.57 2.99 -0.52 3.69 0.04 -1.26 -5.02 135.00 135.49 2pfu s PRO 58 Ca 0.30 1.46 0.07 0.00 0.04 0.00 0.00 61.00 62.87 2pfu s PRO 58 Cb 0.23 -1.97 0.24 0.00 0.04 0.00 0.00 34.50 33.04 2pfu s PRO 58 CO -0.21 -1.11 0.61 0.54 0.04 0.00 0.00 177.00 176.87 2pfu n ARG 59 N -2.05 1.57 -1.15 4.56 5.12 -1.26 -5.11 116.66 118.34 2pfu n ARG 59 Ca 0.11 -3.94 -0.29 0.00 -1.93 0.00 0.00 57.85 51.80 2pfu n ARG 59 Cb 0.52 -1.76 0.19 0.00 -1.16 0.00 0.00 32.46 30.24 2pfu n ARG 59 CO 0.00 0.00 0.00 -1.25 -1.93 0.00 0.00 177.63 174.45 2pfu s PRO 60 N -1.73 0.17 -0.08 5.56 0.04 -1.26 -5.07 135.00 132.63 2pfu s PRO 60 Ca 0.37 0.43 0.03 0.00 0.04 0.00 0.00 61.00 61.87 2pfu s PRO 60 Cb 0.14 -1.71 0.01 0.00 0.04 0.00 0.00 34.50 32.98 2pfu s PRO 60 CO -0.07 -2.89 -0.18 -1.21 0.04 0.00 0.00 177.00 172.69 2pfu s GLU 61 N -5.00 2.35 0.28 4.56 2.02 -1.26 -5.14 118.70 116.51 2pfu s GLU 61 Ca 0.66 -0.64 0.10 0.00 0.02 0.00 0.00 54.97 55.11 2pfu s GLU 61 Cb -0.18 -1.83 -0.05 0.00 0.10 0.00 0.00 34.13 32.17 2pfu s GLU 61 CO 0.58 0.10 -0.04 0.15 0.02 0.00 0.00 175.26 176.06 2pfu s LYS 62 N 0.51 2.14 0.45 1.61 1.02 -1.26 -5.12 119.74 119.08 2pfu s LYS 62 Ca -0.17 -1.54 -0.23 0.00 0.02 0.00 0.00 55.97 54.05 2pfu s LYS 62 Cb -0.17 -2.05 -0.08 0.00 -0.52 0.00 0.00 37.83 35.02 2pfu s LYS 62 CO 0.06 0.32 1.17 -1.25 -0.92 0.00 0.00 175.35 174.74 2pfu s PRO 63 N -3.65 3.82 -0.33 -1.68 0.04 -1.26 -5.02 135.00 126.92 2pfu s PRO 63 Ca 0.32 1.80 -0.11 0.00 0.04 0.00 0.00 61.00 63.05 2pfu s PRO 63 Cb -0.05 -2.47 -0.00 0.00 0.04 0.00 0.00 34.50 32.02 2pfu s PRO 63 CO 0.19 -0.50 0.19 0.08 0.04 0.00 0.00 177.00 176.99 2pfu s VAL 64 N -1.51 4.75 -0.16 -0.36 1.01 -1.26 -5.07 120.40 117.80 2pfu s VAL 64 Ca 0.62 -0.48 0.01 0.00 0.00 0.00 0.00 61.98 62.13 2pfu s VAL 64 Cb -0.29 -3.48 0.02 0.00 0.00 0.00 0.00 36.38 32.62 2pfu s VAL 64 CO 0.36 -0.03 -0.20 -0.47 0.00 0.00 0.00 175.10 174.77 2pfu s TYR 65 N 1.62 2.64 0.08 5.22 6.14 -1.26 -2.35 117.35 129.45 2pfu s TYR 65 Ca 0.04 -1.49 -0.12 0.00 0.64 0.00 0.00 57.07 56.14 2pfu s TYR 65 Cb -0.18 -1.83 -0.06 0.00 0.42 0.00 0.00 41.96 40.31 2pfu s TYR 65 CO 0.07 -0.73 0.45 -0.51 0.64 0.00 0.00 175.55 175.48 2pfu s LEU 66 N 1.18 4.38 -0.12 6.97 1.43 0.24 -4.77 118.68 127.99 2pfu s LEU 66 Ca 0.01 0.93 -0.04 0.00 -1.03 0.00 0.00 54.13 54.01 2pfu s LEU 66 Cb -0.14 -2.99 0.06 0.00 0.03 0.00 0.00 46.19 43.15 2pfu s LEU 66 CO -0.09 0.18 0.16 -0.44 0.23 0.00 0.00 176.35 176.39 2pfu s SER 67 N -1.59 1.16 0.16 2.29 0.01 -1.25 -1.79 113.70 112.69 2pfu s SER 67 Ca 0.32 0.05 0.10 0.00 1.31 0.00 0.00 55.95 57.74 2pfu s SER 67 Cb -0.15 0.19 -0.04 0.00 0.21 0.00 0.00 66.02 66.23 2pfu s SER 67 CO 0.17 -0.28 -0.23 -0.69 0.41 0.00 0.00 173.24 172.62 2pfu s VAL 68 N 2.27 2.17 0.37 3.43 1.01 -0.04 -0.24 120.40 129.36 2pfu s VAL 68 Ca 0.04 -1.89 -0.10 0.00 0.00 0.00 0.00 61.98 60.03 2pfu s VAL 68 Cb -0.13 -1.98 0.03 0.00 0.00 0.00 0.00 36.38 34.29 2pfu s VAL 68 CO -0.07 -0.09 0.65 -1.59 0.00 0.00 0.00 175.10 174.00 2pfu s LYS 69 N -2.45 2.10 0.00 2.72 -2.85 -0.62 -1.32 119.74 117.32 2pfu s LYS 69 Ca 0.17 -1.58 0.00 0.00 -1.00 0.00 0.00 55.97 53.55 2pfu s LYS 69 Cb -0.08 0.55 0.00 0.00 -2.06 0.00 0.00 37.83 36.23 2pfu s LYS 69 CO 0.08 -0.94 0.00 0.00 0.10 0.00 0.00 175.35 174.59 2pfu n ALA 70 N -0.55 0.00 0.00 0.59 0.00 -1.26 -2.46 120.51 116.83 2pfu n ALA 70 Ca -0.04 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.40 2pfu n ALA 70 Cb 0.61 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.06 2pfu n ALA 70 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.50 174.03 2pfu n ASP 71 N 2.53 0.00 -1.40 0.00 2.03 -1.26 -4.59 116.55 113.87 2pfu n ASP 71 Ca 0.00 0.00 -0.04 0.00 0.52 0.00 0.00 54.79 55.27 2pfu n ASP 71 Cb 0.00 0.07 0.00 0.00 -0.72 0.00 0.00 41.12 40.47 2pfu n ASP 71 CO 0.00 0.00 0.00 -3.20 -1.92 0.00 0.00 177.20 172.08 2pfu n ASN 72 N -1.70 -0.82 -4.47 1.67 4.05 -1.18 -4.61 115.26 108.20 2pfu n ASN 72 Ca 0.00 -1.57 -0.41 0.00 0.45 0.00 0.00 54.58 53.05 2pfu n ASN 72 Cb 0.00 0.31 -0.11 0.00 1.23 0.00 0.00 39.78 41.21 2pfu n ASN 72 CO 0.00 0.00 0.00 -0.94 -3.05 0.00 0.00 177.26 173.27 2pfu s SER 73 N -0.74 5.92 -0.00 1.20 1.04 -1.03 -4.34 113.70 115.74 2pfu s SER 73 Ca 0.02 -0.66 -0.18 0.00 0.48 0.00 0.00 55.95 55.61 2pfu s SER 73 Cb 0.12 -2.10 -0.06 0.00 0.10 0.00 0.00 66.02 64.08 2pfu s SER 73 CO -0.03 -0.31 0.50 -0.04 0.98 0.00 0.00 173.24 174.33 2pfu s MET 74 N 1.66 4.15 -0.32 4.02 -1.94 -1.22 -1.58 119.30 124.06 2pfu s MET 74 Ca 0.05 0.56 0.01 0.00 -1.71 0.00 0.00 55.69 54.60 2pfu s MET 74 Cb -0.18 -3.29 0.14 0.00 2.01 0.00 0.00 34.83 33.51 2pfu s MET 74 CO 0.09 0.52 0.32 0.12 -0.01 0.00 0.00 175.02 176.06 2pfu s PHE 75 N -0.61 -0.36 0.59 -0.03 2.19 0.66 -2.38 117.98 118.05 2pfu s PHE 75 Ca 0.27 -0.45 -0.09 0.00 0.33 0.00 0.00 56.93 56.99 2pfu s PHE 75 Cb -0.17 -0.46 -0.03 0.00 -1.31 0.00 0.00 43.02 41.04 2pfu s PHE 75 CO 0.15 -0.93 0.97 0.42 1.83 0.00 0.00 175.22 177.65 2pfu s ILE 76 N 2.00 4.55 -0.68 3.12 -1.09 -0.76 -4.55 121.20 123.79 2pfu s ILE 76 Ca 0.12 0.60 -0.28 0.00 -2.23 0.00 0.00 60.65 58.86 2pfu s ILE 76 Cb -0.15 -3.80 -0.13 0.00 -1.58 0.00 0.00 42.46 36.81 2pfu s ILE 76 CO -0.22 -0.97 2.52 0.61 -1.23 0.00 0.00 174.94 175.65 2pfu n GLY 77 N -2.65 -0.06 2.44 6.18 0.00 -1.26 -0.22 105.19 109.62 2pfu n GLY 77 Ca 0.05 0.85 -0.17 0.00 0.00 0.00 0.00 46.02 46.75 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 13.77 -5.01 -3.04 1.61 2.85 -1.26 -4.91 115.26 119.26 2pfu n ASN 78 Ca 0.48 0.28 -0.16 0.00 -0.11 0.00 0.00 54.58 55.07 2pfu n ASN 78 Cb 0.35 -4.03 -0.03 0.00 1.24 0.00 0.00 39.78 37.30 2pfu n ASN 78 CO 0.00 0.00 0.00 0.47 -2.11 0.00 0.00 177.26 175.62 2pfu n ASP 79 N -0.87 -1.66 -4.76 1.20 8.00 0.69 -5.14 116.55 114.01 2pfu n ASP 79 Ca -0.18 -2.78 -0.41 0.00 0.71 0.00 0.00 54.79 52.14 2pfu n ASP 79 Cb 0.58 0.55 -0.03 0.00 -0.02 0.00 0.00 41.12 42.20 2pfu n ASP 79 CO 0.00 0.00 0.00 -2.16 -0.39 0.00 0.00 177.20 174.65 2pfu s PRO 80 N 0.15 4.46 0.30 -0.24 0.04 -1.25 -1.83 135.00 136.62 2pfu s PRO 80 Ca 0.32 2.05 0.02 0.00 0.04 0.00 0.00 61.00 63.44 2pfu s PRO 80 Cb 0.09 -3.12 -0.01 0.00 0.04 0.00 0.00 34.50 31.50 2pfu s PRO 80 CO -0.15 -0.05 0.35 1.33 0.04 0.00 0.00 177.00 178.52 2pfu n VAL 81 N 1.09 0.00 -4.43 -0.36 0.24 -1.00 -4.88 118.33 108.99 2pfu n VAL 81 Ca 0.00 -1.80 -0.21 0.00 -2.04 0.00 0.00 64.34 60.29 2pfu n VAL 81 Cb 0.43 1.00 -0.10 0.00 -1.47 0.00 0.00 33.84 33.70 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 -2.95 1.03 -1.21 3.34 2.01 -1.26 -3.41 115.64 113.19 2pfu s THR 82 Ca 0.30 -2.00 0.21 0.00 0.31 0.00 0.00 61.69 60.50 2pfu s THR 82 Cb 0.00 -2.73 0.27 0.00 0.01 0.00 0.00 72.50 70.05 2pfu s THR 82 CO 0.21 0.00 1.66 -0.67 -0.69 0.00 0.00 174.62 175.14 2pfu n ASP 83 N -0.69 0.00 -0.11 3.53 2.03 -1.26 -0.87 116.55 119.18 2pfu n ASP 83 Ca -0.02 0.25 -0.14 0.00 0.52 0.00 0.00 54.79 55.40 2pfu n ASP 83 Cb 0.66 -0.40 -0.13 0.00 -0.72 0.00 0.00 41.12 40.54 2pfu n ASP 83 CO 0.00 0.00 0.00 1.21 -1.92 0.00 0.00 177.20 176.49 2pfu n GLU 84 N -1.40 0.72 -0.52 -0.67 2.13 -1.26 -4.41 120.64 115.23 2pfu n GLU 84 Ca 0.07 0.08 0.09 0.00 0.66 0.00 0.00 57.16 58.07 2pfu n GLU 84 Cb 0.20 -1.49 0.32 0.00 0.27 0.00 0.00 31.44 30.74 2pfu n GLU 84 CO 0.00 0.00 0.00 -2.37 -0.41 0.00 0.00 177.13 174.35 2pfu n THR 85 N -3.02 1.71 -0.32 6.31 5.66 -1.17 -4.48 114.28 118.97 2pfu n THR 85 Ca -0.39 -1.23 -0.05 0.00 -3.05 0.00 0.00 64.05 59.33 2pfu n THR 85 Cb 1.03 0.17 0.08 0.00 -1.55 0.00 0.00 70.33 70.05 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 1.24 -0.06 1.09 -1.53 -1.21 -1.70 114.93 116.33 2pfu h MET 86 Ca 0.00 -0.18 -0.05 0.00 -3.44 0.00 0.00 59.70 56.03 2pfu h MET 86 Cb 1.32 -0.23 0.00 0.00 -0.55 0.00 0.00 31.60 32.15 2pfu h MET 86 CO 0.18 0.94 -0.18 0.82 0.14 0.00 0.00 176.91 178.82 2pfu h ILE 87 N 1.23 1.44 0.22 1.77 1.08 -1.86 -1.97 117.51 119.42 2pfu h ILE 87 Ca 0.30 -1.56 0.01 0.00 -0.39 0.00 0.00 64.86 63.21 2pfu h ILE 87 Cb 0.11 2.31 -0.04 0.00 -3.07 0.00 0.00 36.82 36.13 2pfu h ILE 87 CO -0.04 0.44 -0.42 0.71 -0.69 0.00 0.00 178.15 178.14 2pfu h THR 88 N -0.30 0.15 0.00 -0.27 1.35 -1.81 0.19 112.91 112.21 2pfu h THR 88 Ca -0.01 0.00 -0.02 0.00 -0.55 0.00 0.00 66.41 65.83 2pfu h THR 88 Cb 0.80 0.15 -0.00 0.00 -1.73 0.00 0.00 68.15 67.36 2pfu h THR 88 CO 0.04 0.00 -0.11 0.00 -0.25 0.00 0.00 175.52 175.20 2pfu h ALA 89 N -0.31 1.77 0.29 6.62 0.00 -1.42 -2.64 119.26 123.57 2pfu h ALA 89 Ca -0.00 -0.10 -0.01 0.00 0.00 0.00 0.00 54.91 54.79 2pfu h ALA 89 Cb 0.71 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.48 2pfu h ALA 89 CO -0.18 0.14 -0.14 1.25 0.00 0.00 0.00 179.25 180.32 2pfu h LEU 90 N 0.00 -0.33 -1.88 0.00 7.12 -0.47 -1.16 115.31 118.59 2pfu h LEU 90 Ca -0.00 -0.20 0.14 0.00 0.13 0.00 0.00 57.88 57.95 2pfu h LEU 90 Cb 0.20 0.08 -0.03 0.00 -0.53 0.00 0.00 40.66 40.39 2pfu h LEU 90 CO 0.01 0.07 0.39 0.78 -0.13 0.00 0.00 178.44 179.56 2pfu h ASN 91 N -0.77 0.12 1.71 1.25 4.21 -0.50 0.40 115.58 121.99 2pfu h ASN 91 Ca -0.04 0.01 -0.04 0.00 1.21 0.00 0.00 56.30 57.44 2pfu h ASN 91 Cb 0.51 -0.02 -0.01 0.00 -1.12 0.00 0.00 38.32 37.68 2pfu h ASN 91 CO 0.06 0.06 -0.30 0.00 -1.29 0.00 0.00 177.43 175.97 2pfu h ALA 92 N 1.72 0.84 0.00 -0.83 0.00 -1.37 0.34 119.26 119.97 2pfu h ALA 92 Ca 0.27 -0.17 -0.12 0.00 0.00 0.00 0.00 54.91 54.89 2pfu h ALA 92 Cb 0.89 -0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.65 2pfu h ALA 92 CO -0.03 0.23 -0.76 -0.07 0.00 0.00 0.00 179.25 178.61 2pfu h LEU 93 N 0.00 0.00 -1.25 0.00 3.38 0.83 -3.36 115.31 114.91 2pfu h LEU 93 Ca -0.01 -0.41 0.00 0.00 0.09 0.00 0.00 57.88 57.56 2pfu h LEU 93 Cb 1.14 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.89 2pfu h LEU 93 CO 0.02 1.14 0.00 1.07 0.09 0.00 0.00 178.44 180.76 2pfu n THR 94 N -4.54 0.46 -1.29 0.22 5.66 0.10 -4.87 114.28 110.02 2pfu n THR 94 Ca -0.19 -0.45 -0.10 0.00 -3.05 0.00 0.00 64.05 60.25 2pfu n THR 94 Cb 0.48 0.22 -0.04 0.00 -1.55 0.00 0.00 70.33 69.44 2pfu n THR 94 CO 0.00 0.00 0.00 1.21 -3.05 0.00 0.00 175.07 173.23 2pfu n GLU 95 N 0.48 -1.37 -0.46 1.09 2.13 -0.49 -1.08 120.64 120.96 2pfu n GLU 95 Ca 0.11 0.81 0.00 0.00 0.66 0.00 0.00 57.16 58.75 2pfu n GLU 95 Cb 0.29 -5.04 0.00 0.00 0.27 0.00 0.00 31.44 26.96 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 -0.41 0.75 3.52 8.31 0.00 0.11 -4.92 105.19 112.54 2pfu n GLY 96 Ca -0.10 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.49 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 -0.54 3.30 0.56 1.61 1.02 -0.24 -4.87 119.74 120.57 2pfu s LYS 97 Ca 0.00 -0.31 0.34 0.00 0.02 0.00 0.00 55.97 56.02 2pfu s LYS 97 Cb 0.00 -4.09 1.48 0.00 -0.52 0.00 0.00 37.83 34.70 2pfu s LYS 97 CO 0.00 -1.61 2.03 0.87 -0.92 0.00 0.00 175.35 175.71 2pfu h LYS 98 N 9.44 0.00 -0.97 1.68 1.57 -1.94 -2.98 116.57 123.37 2pfu h LYS 98 Ca -0.27 0.00 0.20 0.00 -1.87 0.00 0.00 60.65 58.71 2pfu h LYS 98 Cb 1.07 0.00 -0.09 0.00 0.08 0.00 0.00 32.23 33.29 2pfu h LYS 98 CO 1.13 0.03 0.61 -0.44 -0.57 0.00 0.00 179.45 180.21 2pfu h ASP 99 N 0.00 0.63 -1.06 0.86 3.32 -1.89 -3.37 116.42 114.90 2pfu h ASP 99 Ca -0.00 0.07 -0.68 0.00 0.02 0.00 0.00 57.03 56.44 2pfu h ASP 99 Cb 0.45 -0.04 -0.02 0.00 0.22 0.00 0.00 39.33 39.94 2pfu h ASP 99 CO 0.00 0.23 1.40 0.41 -1.72 0.00 0.00 179.24 179.57 2pfu n THR 100 N -4.65 0.18 -1.54 0.35 -1.04 -1.13 -4.74 114.28 101.72 2pfu n THR 100 Ca 0.22 -0.24 -0.39 0.00 -2.04 0.00 0.00 64.05 61.59 2pfu n THR 100 Cb 0.63 -1.58 -0.05 0.00 -1.82 0.00 0.00 70.33 67.51 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 7.10 0.02 -3.45 12.58 -1.04 -1.25 -4.83 114.28 123.40 2pfu n THR 101 Ca 0.41 -0.59 -0.39 0.00 -2.04 0.00 0.00 64.05 61.44 2pfu n THR 101 Cb 0.22 -2.35 -0.10 0.00 -1.82 0.00 0.00 70.33 66.28 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 10.73 5.21 -0.19 12.58 1.01 -1.08 -4.32 121.20 145.14 2pfu s ILE 102 Ca 1.05 0.42 -0.22 0.00 0.00 0.00 0.00 60.65 61.90 2pfu s ILE 102 Cb -0.41 -3.66 -0.02 0.00 0.01 0.00 0.00 42.46 38.38 2pfu s ILE 102 CO 0.33 0.17 0.70 -0.36 0.00 0.00 0.00 174.94 175.78 2pfu s PHE 103 N 1.98 3.38 -0.56 3.97 0.40 -0.99 -0.04 117.98 126.12 2pfu s PHE 103 Ca 0.12 1.03 -0.20 0.00 -0.60 0.00 0.00 56.93 57.29 2pfu s PHE 103 Cb -0.16 -2.88 0.07 0.00 0.51 0.00 0.00 43.02 40.57 2pfu s PHE 103 CO 0.10 -0.21 0.72 0.12 0.70 0.00 0.00 175.22 176.65 2pfu s PHE 104 N 2.06 2.96 -0.33 0.36 5.36 -0.64 -0.59 117.98 127.15 2pfu s PHE 104 Ca 0.32 -0.64 -0.08 0.00 -0.96 0.00 0.00 56.93 55.57 2pfu s PHE 104 Cb -0.16 -3.84 0.02 0.00 -0.34 0.00 0.00 43.02 38.70 2pfu s PHE 104 CO 0.11 -1.23 0.13 0.50 -1.46 0.00 0.00 175.22 173.27 2pfu s ARG 105 N 2.94 2.85 0.10 10.12 3.52 -0.74 -4.00 118.95 133.74 2pfu s ARG 105 Ca 0.16 -1.03 0.08 0.00 -0.13 0.00 0.00 55.73 54.81 2pfu s ARG 105 Cb -0.20 -3.51 -0.04 0.00 -1.56 0.00 0.00 34.95 29.64 2pfu s ARG 105 CO 0.10 -0.60 -0.14 0.00 -0.81 0.00 0.00 175.30 173.85 2pfu s ALA 106 N 1.48 2.80 0.68 6.12 0.00 -1.26 -0.87 121.76 130.72 2pfu s ALA 106 Ca 0.01 -1.28 -0.12 0.00 0.00 0.00 0.00 51.96 50.56 2pfu s ALA 106 Cb -0.19 -0.77 0.01 0.00 0.00 0.00 0.00 23.12 22.17 2pfu s ALA 106 CO 0.04 0.61 1.07 0.34 0.00 0.00 0.00 175.76 177.82 2pfu s ASP 107 N -2.09 5.26 0.31 0.00 2.15 -0.43 -4.91 116.67 116.97 2pfu s ASP 107 Ca 0.19 1.74 0.24 0.00 0.43 0.00 0.00 52.55 55.15 2pfu s ASP 107 Cb -0.11 -2.51 1.14 0.00 -0.30 0.00 0.00 42.92 41.14 2pfu s ASP 107 CO 0.11 -1.52 1.72 0.50 -0.17 0.00 0.00 175.17 175.81 2pfu h LYS 108 N -0.46 0.00 0.00 4.34 3.64 -2.00 -0.98 116.57 121.12 2pfu h LYS 108 Ca -0.45 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 58.93 2pfu h LYS 108 Cb 1.22 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 33.04 2pfu h LYS 108 CO 0.55 0.00 -0.07 1.79 -2.27 0.00 0.00 179.45 179.46 2pfu h THR 109 N 0.00 0.00 -3.50 1.00 1.35 -1.91 -3.46 112.91 106.39 2pfu h THR 109 Ca 0.00 -0.62 -0.57 0.00 -0.55 0.00 0.00 66.41 64.68 2pfu h THR 109 Cb 0.18 1.58 0.13 0.00 -1.73 0.00 0.00 68.15 68.31 2pfu h THR 109 CO 0.00 0.00 0.40 0.52 -0.25 0.00 0.00 175.52 176.19 2pfu n VAL 110 N -2.46 2.80 -3.51 6.82 0.31 -0.37 -4.82 118.33 117.10 2pfu n VAL 110 Ca 0.05 -0.50 -0.20 0.00 -0.01 0.00 0.00 64.34 63.67 2pfu n VAL 110 Cb 0.46 -1.45 -0.03 0.00 -0.91 0.00 0.00 33.84 31.91 2pfu n VAL 110 CO 0.00 0.00 0.00 -1.81 -1.32 0.00 0.00 176.83 173.70 2pfu s ASP 111 N -0.70 5.10 0.41 4.52 1.11 -1.26 -5.01 116.67 120.84 2pfu s ASP 111 Ca 0.64 -0.72 0.12 0.00 0.18 0.00 0.00 52.55 52.77 2pfu s ASP 111 Cb -0.50 -0.55 0.85 0.00 1.07 0.00 0.00 42.92 43.79 2pfu s ASP 111 CO 0.56 -0.68 1.92 0.22 1.18 0.00 0.00 175.17 178.37 2pfu h TYR 112 N 0.98 0.11 0.00 4.23 3.20 -1.99 -1.90 116.97 121.59 2pfu h TYR 112 Ca -0.41 -0.01 -0.05 0.00 3.14 0.00 0.00 58.73 61.39 2pfu h TYR 112 Cb 1.27 -0.03 -0.01 0.00 1.54 0.00 0.00 36.73 39.50 2pfu h TYR 112 CO 0.51 0.30 -0.25 0.93 -1.64 0.00 0.00 178.16 178.01 2pfu h GLU 113 N 0.10 0.00 0.02 1.82 5.08 -1.98 -1.64 114.58 117.97 2pfu h GLU 113 Ca 0.02 0.00 -0.00 0.00 -1.00 0.00 0.00 59.36 58.38 2pfu h GLU 113 Cb 0.41 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.66 2pfu h GLU 113 CO 0.03 0.25 -0.01 1.15 -1.00 0.00 0.00 179.01 179.43 2pfu h THR 114 N 0.00 1.36 0.00 1.13 2.02 -1.66 -2.47 112.91 113.28 2pfu h THR 114 Ca -0.00 -1.88 -0.02 0.00 0.77 0.00 0.00 66.41 65.27 2pfu h THR 114 Cb 0.62 2.51 -0.00 0.00 -1.74 0.00 0.00 68.15 69.54 2pfu h THR 114 CO 0.03 0.44 -0.11 0.17 0.37 0.00 0.00 175.52 176.42 2pfu h LEU 115 N -0.94 0.00 0.08 2.58 8.10 -1.48 -2.51 115.31 121.14 2pfu h LEU 115 Ca -0.00 0.00 -0.25 0.00 0.11 0.00 0.00 57.88 57.74 2pfu h LEU 115 Cb 0.74 0.00 0.02 0.00 -0.44 0.00 0.00 40.66 40.98 2pfu h LEU 115 CO 0.00 0.11 -1.02 -0.03 -4.11 0.00 0.00 178.44 173.40 2pfu h MET 116 N 0.00 0.54 -0.95 0.17 4.05 -1.37 -2.32 114.93 115.05 2pfu h MET 116 Ca -0.00 -0.70 0.01 0.00 -0.28 0.00 0.00 59.70 58.73 2pfu h MET 116 Cb 0.28 0.22 -0.05 0.00 -0.80 0.00 0.00 31.60 31.25 2pfu h MET 116 CO 0.01 1.30 0.63 0.87 0.23 0.00 0.00 176.91 179.95 2pfu h LYS 117 N 0.12 1.25 -0.05 0.39 1.79 -1.02 -2.37 116.57 116.67 2pfu h LYS 117 Ca -0.15 -0.08 -0.20 0.00 -2.18 0.00 0.00 60.65 58.05 2pfu h LYS 117 Cb 1.72 -0.28 -0.00 0.00 -1.58 0.00 0.00 32.23 32.09 2pfu h LYS 117 CO 0.20 0.83 -0.80 -0.39 -1.08 0.00 0.00 179.45 178.20 2pfu h VAL 118 N 1.28 1.39 -0.93 0.50 -1.51 -1.54 -2.64 116.25 112.80 2pfu h VAL 118 Ca 0.35 -2.26 0.07 0.00 -1.23 0.00 0.00 66.70 63.63 2pfu h VAL 118 Cb -0.14 2.22 -0.07 0.00 -2.13 0.00 0.00 31.29 31.17 2pfu h VAL 118 CO -0.08 0.68 0.59 -0.03 -1.23 0.00 0.00 177.57 177.49 2pfu h MET 119 N 0.25 1.02 -0.03 5.19 1.85 -0.91 0.30 114.93 122.61 2pfu h MET 119 Ca -0.04 -0.06 -0.22 0.00 -0.61 0.00 0.00 59.70 58.76 2pfu h MET 119 Cb 1.39 -0.23 0.02 0.00 0.43 0.00 0.00 31.60 33.21 2pfu h MET 119 CO 0.14 0.67 -0.84 0.22 -0.40 0.00 0.00 176.91 176.70 2pfu h ASP 120 N 1.05 0.79 -0.32 1.39 3.58 -1.46 -2.09 116.42 119.35 2pfu h ASP 120 Ca 0.41 -0.73 0.02 0.00 0.42 0.00 0.00 57.03 57.15 2pfu h ASP 120 Cb 0.20 -0.24 -0.02 0.00 1.72 0.00 0.00 39.33 40.99 2pfu h ASP 120 CO -0.18 1.40 0.17 0.74 -2.88 0.00 0.00 179.24 178.49 2pfu h THR 121 N 0.24 1.01 -0.05 2.25 2.02 -1.06 -2.25 112.91 115.08 2pfu h THR 121 Ca -0.10 -0.12 -0.13 0.00 0.77 0.00 0.00 66.41 66.83 2pfu h THR 121 Cb 1.51 0.62 -0.01 0.00 -1.74 0.00 0.00 68.15 68.53 2pfu h THR 121 CO 0.17 0.06 -0.54 0.17 0.37 0.00 0.00 175.52 175.75 2pfu h LEU 122 N 0.36 0.17 -1.39 2.58 8.10 -1.03 -2.86 115.31 121.24 2pfu h LEU 122 Ca 0.13 -0.09 0.00 0.00 0.11 0.00 0.00 57.88 58.04 2pfu h LEU 122 Cb 0.03 -0.05 -0.03 0.00 -0.44 0.00 0.00 40.66 40.17 2pfu h LEU 122 CO -0.08 0.68 0.39 0.45 -4.11 0.00 0.00 178.44 175.78 2pfu h HIS 123 N 0.12 0.77 0.00 0.17 3.86 -0.83 -1.42 115.15 117.82 2pfu h HIS 123 Ca -0.00 0.01 -0.10 0.00 -1.16 0.00 0.00 60.37 59.13 2pfu h HIS 123 Cb 1.00 -0.26 -0.01 0.00 1.06 0.00 0.00 27.41 29.20 2pfu h HIS 123 CO 0.01 0.49 -0.46 1.96 0.86 0.00 0.00 177.93 180.80 2pfu h GLN 124 N 0.83 0.00 -0.64 2.45 1.08 -1.28 -3.15 115.11 114.40 2pfu h GLN 124 Ca 0.22 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.42 2pfu h GLN 124 Cb -0.08 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.35 2pfu h GLN 124 CO -0.05 0.46 0.00 0.00 -0.95 0.00 0.00 178.83 178.29 2pfu n ALA 125 N -2.22 3.02 -0.07 3.87 0.00 -0.60 -5.00 120.51 119.53 2pfu n ALA 125 Ca 0.02 -1.06 0.00 0.00 0.00 0.00 0.00 53.44 52.40 2pfu n ALA 125 Cb 0.71 -1.04 0.00 0.00 0.00 0.00 0.00 19.45 19.13 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 2.02 2.89 0.00 0.00 -0.85 -4.94 105.19 105.03 2pfu n GLY 126 Ca 0.17 -0.03 -0.00 0.00 0.00 0.00 0.00 46.02 46.15 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 0.00 -2.48 0.25 1.61 4.01 -1.26 -4.52 117.16 114.77 2pfu n TYR 127 Ca 0.00 1.15 0.07 0.00 -0.16 0.00 0.00 57.90 58.96 2pfu n TYR 127 Cb 0.00 -2.83 0.12 0.00 -0.31 0.00 0.00 39.34 36.32 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 1.09 2.64 -3.27 7.72 4.77 -1.26 -4.70 117.00 123.97 2pfu n LEU 128 Ca -0.03 -1.43 -0.25 0.00 -0.03 0.00 0.00 56.01 54.27 2pfu n LEU 128 Cb 0.23 -0.13 -0.08 0.00 -2.33 0.00 0.00 43.42 41.11 2pfu n LEU 128 CO 0.27 0.57 -0.31 0.29 -1.33 0.00 0.00 177.39 176.88 2pfu n LYS 129 N 0.82 0.49 -3.92 3.23 5.02 -1.26 -5.06 118.16 117.48 2pfu n LYS 129 Ca 0.11 -3.19 -0.35 0.00 -2.02 0.00 0.00 58.31 52.86 2pfu n LYS 129 Cb 0.41 -1.40 -0.14 0.00 -0.02 0.00 0.00 35.03 33.88 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 -0.66 2.99 0.43 -0.18 -1.09 -1.26 -2.62 121.20 118.81 2pfu s ILE 130 Ca 0.34 -1.26 -0.24 0.00 -2.23 0.00 0.00 60.65 57.26 2pfu s ILE 130 Cb 0.12 -2.66 -0.08 0.00 -1.58 0.00 0.00 42.46 38.26 2pfu s ILE 130 CO -0.15 -0.02 1.13 -0.83 -1.23 0.00 0.00 174.94 173.85 2pfu s GLY 131 N 1.28 2.79 -0.52 6.18 0.00 0.94 -4.90 107.32 113.09 2pfu s GLY 131 Ca -0.04 0.87 -0.03 0.00 0.00 0.00 0.00 44.72 45.53 2pfu s GLY 131 CO -0.02 1.33 0.33 1.08 0.00 0.00 0.00 173.10 175.83 2pfu s LEU 132 N -2.78 5.24 0.48 0.66 1.43 -1.26 -1.62 118.68 120.82 2pfu s LEU 132 Ca 0.60 -2.47 -0.24 0.00 -1.03 0.00 0.00 54.13 50.99 2pfu s LEU 132 Cb -0.27 -1.84 -0.07 0.00 0.03 0.00 0.00 46.19 44.03 2pfu s LEU 132 CO 0.33 -0.45 1.35 0.55 0.23 0.00 0.00 176.35 178.36 2pfu n VAL 133 N 4.00 3.14 0.00 -1.59 3.14 -1.26 -4.81 118.33 120.95 2pfu n VAL 133 Ca 0.03 -0.50 0.00 0.00 -2.96 0.00 0.00 64.34 60.91 2pfu n VAL 133 Cb 0.39 -1.69 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 0.72 1.99 2.73 7.55 0.00 -1.26 -4.95 105.19 111.97 2pfu n GLY 134 Ca 0.08 -1.35 -0.34 0.00 0.00 0.00 0.00 46.02 44.41 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 2.56 3.15 -4.55 1.61 4.07 -1.26 -4.99 120.64 121.22 2pfu n GLU 135 Ca 0.00 -4.02 -0.33 0.00 -0.06 0.00 0.00 57.16 52.75 2pfu n GLU 135 Cb 0.00 -2.27 -0.13 0.00 -0.06 0.00 0.00 31.44 28.98 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 -3.84 3.55 0.07 5.31 2.02 -1.26 -5.11 118.70 119.43 2pfu s GLU 136 Ca 0.50 -0.58 0.04 0.00 0.02 0.00 0.00 54.97 54.94 2pfu s GLU 136 Cb 0.41 -2.80 -0.04 0.00 0.10 0.00 0.00 34.13 31.80 2pfu s GLU 136 CO -0.30 0.24 0.01 0.99 0.02 0.00 0.00 175.26 176.22 2pfu s THR 137 N 0.33 4.14 0.15 3.63 2.01 -1.26 -5.12 115.64 119.53 2pfu s THR 137 Ca -0.07 -0.86 -0.24 0.00 0.31 0.00 0.00 61.69 60.84 2pfu s THR 137 Cb -0.15 -2.95 0.06 0.00 0.01 0.00 0.00 72.50 69.47 2pfu s THR 137 CO 0.04 0.18 0.78 0.00 -0.69 0.00 0.00 174.62 174.93 2pfu s ALA 138 N -1.27 -1.56 -0.29 7.40 0.00 -1.26 -5.17 121.76 119.61 2pfu s ALA 138 Ca 0.25 0.31 -0.15 0.00 0.00 0.00 0.00 51.96 52.37 2pfu s ALA 138 Cb -0.12 0.72 0.11 0.00 0.00 0.00 0.00 23.12 23.83 2pfu s ALA 138 CO 0.17 -0.89 0.75 0.21 0.00 0.00 0.00 175.76 176.00 2pfu s LYS 139 N -3.55 0.60 -0.29 0.00 2.47 -1.26 -5.16 119.74 112.54 2pfu s LYS 139 Ca 0.07 1.16 -0.17 0.00 -1.56 0.00 0.00 55.97 55.47 2pfu s LYS 139 Cb -0.02 0.33 0.16 0.00 -1.46 0.00 0.00 37.83 36.83 2pfu s LYS 139 CO -0.03 -0.15 1.07 0.00 0.16 0.00 0.00 175.35 176.39 2pfu s ALA 140 N 1.95 -2.34 0.00 3.13 0.00 -1.26 -5.39 121.76 117.85 2pfu s ALA 140 Ca -0.08 2.11 0.00 0.00 0.00 0.00 0.00 51.96 53.98 2pfu s ALA 140 Cb -0.07 -1.76 0.00 0.00 0.00 0.00 0.00 23.12 21.30 2pfu s ALA 140 CO -0.19 -0.32 0.00 0.36 0.00 0.00 0.00 175.76 175.61