#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 -0.74 -0.27 7.83 1.47 -1.26 -5.17 116.67 118.53 2pfu s ASP 44 Ca 0.00 1.38 -0.25 0.00 1.18 0.00 0.00 52.55 54.87 2pfu s ASP 44 Cb 0.00 1.39 0.07 0.00 -0.34 0.00 0.00 42.92 44.04 2pfu s ASP 44 CO 0.00 -0.23 0.71 0.54 0.68 0.00 0.00 175.17 176.87 2pfu s VAL 45 N 0.59 -0.00 -0.52 2.11 0.11 -1.26 -5.12 120.40 116.31 2pfu s VAL 45 Ca -0.01 0.00 -0.18 0.00 -2.93 0.00 0.00 61.98 58.86 2pfu s VAL 45 Cb -0.05 -0.99 0.08 0.00 -1.53 0.00 0.00 36.38 33.89 2pfu s VAL 45 CO -0.04 0.00 0.56 -0.54 -3.33 0.00 0.00 175.10 171.76 2pfu s LYS 46 N 0.39 3.05 0.34 1.54 1.02 -1.26 -5.06 119.74 119.77 2pfu s LYS 46 Ca -0.00 -1.20 0.01 0.00 0.02 0.00 0.00 55.97 54.80 2pfu s LYS 46 Cb -0.05 -4.17 -0.03 0.00 -0.52 0.00 0.00 37.83 33.07 2pfu s LYS 46 CO 0.01 -1.25 0.54 0.14 -0.92 0.00 0.00 175.35 173.87 2pfu s VAL 47 N 2.25 4.99 0.14 3.17 -7.23 -1.26 -5.12 120.40 117.34 2pfu s VAL 47 Ca 0.10 -0.54 0.00 0.00 -1.81 0.00 0.00 61.98 59.73 2pfu s VAL 47 Cb -0.23 -3.82 -0.04 0.00 0.56 0.00 0.00 36.38 32.85 2pfu s VAL 47 CO 0.08 -0.50 0.01 0.20 -0.31 0.00 0.00 175.10 174.58 2pfu s ASN 48 N -4.05 0.78 -0.58 4.85 0.01 -1.26 -5.10 114.94 109.59 2pfu s ASN 48 Ca 0.40 -1.15 0.06 0.00 -0.71 0.00 0.00 52.86 51.46 2pfu s ASN 48 Cb -0.10 0.19 0.24 0.00 0.41 0.00 0.00 41.25 42.00 2pfu s ASN 48 CO 0.35 -0.62 0.66 -0.11 -1.51 0.00 0.00 177.10 175.87 2pfu n LEU 49 N -0.13 2.74 -4.74 0.60 -0.00 -1.26 -5.09 117.00 109.12 2pfu n LEU 49 Ca -0.07 -5.22 -0.41 0.00 -0.00 0.00 0.00 56.01 50.31 2pfu n LEU 49 Cb 0.63 -0.34 -0.03 0.00 -0.00 0.00 0.00 43.42 43.68 2pfu n LEU 49 CO 0.31 2.03 0.97 -2.16 -0.00 0.00 0.00 177.39 178.54 2pfu s PRO 50 N -2.01 4.40 -0.21 1.96 0.04 -1.26 -5.02 135.00 132.90 2pfu s PRO 50 Ca 0.37 2.05 -0.29 0.00 0.04 0.00 0.00 61.00 63.17 2pfu s PRO 50 Cb 0.13 -3.19 0.15 0.00 0.04 0.00 0.00 34.50 31.64 2pfu s PRO 50 CO -0.05 -0.22 1.12 0.00 0.04 0.00 0.00 177.00 177.89 2pfu s ALA 51 N -0.07 -2.00 -0.00 8.56 0.00 -1.26 -5.18 121.76 121.80 2pfu s ALA 51 Ca 0.55 1.70 -0.25 0.00 0.00 0.00 0.00 51.96 53.97 2pfu s ALA 51 Cb -0.36 -1.07 0.06 0.00 0.00 0.00 0.00 23.12 21.74 2pfu s ALA 51 CO 0.40 -0.27 0.56 -1.12 0.00 0.00 0.00 175.76 175.33 2pfu s SER 52 N -0.86 -0.50 -0.15 0.00 0.01 -1.26 -5.16 113.70 105.77 2pfu s SER 52 Ca 0.02 0.39 -0.06 0.00 1.31 0.00 0.00 55.95 57.62 2pfu s SER 52 Cb -0.01 0.49 0.07 0.00 0.21 0.00 0.00 66.02 66.77 2pfu s SER 52 CO -0.03 -0.64 0.32 0.42 0.41 0.00 0.00 173.24 173.72 2pfu s THR 53 N -1.76 -0.36 -0.42 1.44 -4.23 -1.26 -5.12 115.64 103.93 2pfu s THR 53 Ca -0.09 0.21 -0.15 0.00 -1.18 0.00 0.00 61.69 60.48 2pfu s THR 53 Cb -0.01 -0.51 0.03 0.00 1.34 0.00 0.00 72.50 73.35 2pfu s THR 53 CO 0.04 0.09 0.31 -0.44 -0.54 0.00 0.00 174.62 174.08 2pfu s SER 54 N 2.15 6.09 0.27 3.99 0.01 -1.26 -5.07 113.70 119.88 2pfu s SER 54 Ca -0.03 -0.97 0.11 0.00 1.31 0.00 0.00 55.95 56.37 2pfu s SER 54 Cb -0.11 -2.16 -0.05 0.00 0.21 0.00 0.00 66.02 63.92 2pfu s SER 54 CO -0.10 -0.48 -0.11 0.42 0.41 0.00 0.00 173.24 173.38 2pfu s THR 55 N 1.67 2.94 1.00 1.44 -4.23 -1.26 -5.14 115.64 112.06 2pfu s THR 55 Ca 0.05 -2.15 -0.12 0.00 -1.18 0.00 0.00 61.69 58.28 2pfu s THR 55 Cb -0.20 -2.55 0.19 0.00 1.34 0.00 0.00 72.50 71.28 2pfu s THR 55 CO 0.09 -0.37 1.09 -2.16 -0.54 0.00 0.00 174.62 172.73 2pfu s PRO 56 N -3.54 0.43 -0.47 3.99 0.04 -1.26 -5.05 135.00 129.14 2pfu s PRO 56 Ca 0.30 0.52 0.06 0.00 0.04 0.00 0.00 61.00 61.93 2pfu s PRO 56 Cb -0.06 -1.74 0.24 0.00 0.04 0.00 0.00 34.50 32.99 2pfu s PRO 56 CO 0.17 -2.73 0.81 0.94 0.04 0.00 0.00 177.00 176.23 2pfu n GLN 57 N -4.18 0.76 -2.26 4.56 -0.06 -1.26 -5.15 117.38 109.80 2pfu n GLN 57 Ca 0.05 -2.05 -0.36 0.00 -2.00 0.00 0.00 57.00 52.64 2pfu n GLN 57 Cb 0.57 -1.41 -0.00 0.00 -4.06 0.00 0.00 30.24 25.33 2pfu n GLN 57 CO 0.00 0.00 0.00 -1.25 -0.20 0.00 0.00 177.06 175.61 2pfu s PRO 58 N 0.30 3.51 -0.62 3.69 0.04 -1.26 -5.01 135.00 135.65 2pfu s PRO 58 Ca 0.33 1.67 0.06 0.00 0.04 0.00 0.00 61.00 63.10 2pfu s PRO 58 Cb 0.22 -2.16 0.22 0.00 0.04 0.00 0.00 34.50 32.82 2pfu s PRO 58 CO -0.22 -0.73 0.64 0.54 0.04 0.00 0.00 177.00 177.26 2pfu n ARG 59 N -0.99 2.04 -1.15 4.56 1.74 -1.26 -5.10 116.66 116.50 2pfu n ARG 59 Ca 0.10 -4.40 -0.29 0.00 -0.77 0.00 0.00 57.85 52.49 2pfu n ARG 59 Cb 0.50 -2.13 0.19 0.00 -1.02 0.00 0.00 32.46 30.00 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 -1.95 0.14 -0.10 5.56 0.04 -1.26 -5.06 135.00 132.37 2pfu s PRO 60 Ca 0.35 0.43 0.04 0.00 0.04 0.00 0.00 61.00 61.86 2pfu s PRO 60 Cb 0.09 -1.71 0.00 0.00 0.04 0.00 0.00 34.50 32.92 2pfu s PRO 60 CO -0.07 -2.91 -0.23 -1.83 0.04 0.00 0.00 177.00 171.99 2pfu s GLU 61 N -5.01 2.96 0.07 4.56 -1.05 -1.26 -5.13 118.70 113.85 2pfu s GLU 61 Ca 0.66 -0.85 -0.04 0.00 -0.15 0.00 0.00 54.97 54.59 2pfu s GLU 61 Cb -0.18 -2.25 -0.03 0.00 -0.44 0.00 0.00 34.13 31.24 2pfu s GLU 61 CO 0.58 0.17 0.05 0.15 0.95 0.00 0.00 175.26 177.16 2pfu s LYS 62 N 0.35 0.73 0.74 -4.83 1.02 -1.26 -5.16 119.74 111.33 2pfu s LYS 62 Ca -0.18 -1.16 -0.12 0.00 0.02 0.00 0.00 55.97 54.52 2pfu s LYS 62 Cb -0.18 0.26 0.04 0.00 -0.52 0.00 0.00 37.83 37.43 2pfu s LYS 62 CO 0.09 -0.18 1.10 -1.25 -0.92 0.00 0.00 175.35 174.18 2pfu s PRO 63 N -3.92 2.40 -0.26 -1.68 0.04 -1.26 -5.01 135.00 125.31 2pfu s PRO 63 Ca 0.08 1.23 -0.17 0.00 0.04 0.00 0.00 61.00 62.19 2pfu s PRO 63 Cb 0.07 -1.91 -0.03 0.00 0.04 0.00 0.00 34.50 32.67 2pfu s PRO 63 CO -0.09 -1.54 0.48 0.08 0.04 0.00 0.00 177.00 175.97 2pfu s VAL 64 N -2.74 5.10 -0.11 -0.36 1.01 -1.26 -5.05 120.40 116.98 2pfu s VAL 64 Ca 0.63 0.80 0.01 0.00 0.00 0.00 0.00 61.98 63.42 2pfu s VAL 64 Cb -0.18 -3.79 0.02 0.00 0.00 0.00 0.00 36.38 32.43 2pfu s VAL 64 CO 0.52 0.12 -0.12 -0.47 0.00 0.00 0.00 175.10 175.15 2pfu s TYR 65 N 2.17 1.75 0.02 5.22 6.14 -1.26 -2.35 117.35 129.04 2pfu s TYR 65 Ca 0.20 -0.85 -0.02 0.00 0.64 0.00 0.00 57.07 57.04 2pfu s TYR 65 Cb -0.16 -1.33 -0.04 0.00 0.42 0.00 0.00 41.96 40.86 2pfu s TYR 65 CO 0.09 -0.49 0.20 -0.51 0.64 0.00 0.00 175.55 175.48 2pfu s LEU 66 N 1.27 4.37 -0.14 6.97 1.43 0.06 -4.64 118.68 128.00 2pfu s LEU 66 Ca -0.02 0.34 -0.05 0.00 -1.03 0.00 0.00 54.13 53.37 2pfu s LEU 66 Cb -0.14 -2.74 0.07 0.00 0.03 0.00 0.00 46.19 43.41 2pfu s LEU 66 CO -0.05 0.23 0.28 -0.44 0.23 0.00 0.00 176.35 176.61 2pfu s SER 67 N -2.12 0.27 0.18 2.29 0.01 -1.25 -1.40 113.70 111.68 2pfu s SER 67 Ca 0.30 0.65 0.10 0.00 1.31 0.00 0.00 55.95 58.31 2pfu s SER 67 Cb -0.13 0.79 -0.04 0.00 0.21 0.00 0.00 66.02 66.85 2pfu s SER 67 CO 0.22 -0.24 -0.18 -0.69 0.41 0.00 0.00 173.24 172.76 2pfu s VAL 68 N 2.44 2.73 0.34 3.43 1.01 -0.28 -1.10 120.40 128.96 2pfu s VAL 68 Ca 0.01 -1.84 -0.03 0.00 0.00 0.00 0.00 61.98 60.12 2pfu s VAL 68 Cb -0.12 -2.33 0.00 0.00 0.00 0.00 0.00 36.38 33.94 2pfu s VAL 68 CO -0.09 -0.10 0.47 -1.59 0.00 0.00 0.00 175.10 173.79 2pfu s LYS 69 N -2.69 1.88 1.29 2.72 -2.85 -0.07 -1.81 119.74 118.20 2pfu s LYS 69 Ca 0.22 -1.73 0.00 0.00 -1.00 0.00 0.00 55.97 53.46 2pfu s LYS 69 Cb -0.08 0.44 0.00 0.00 -2.06 0.00 0.00 37.83 36.13 2pfu s LYS 69 CO 0.12 -0.77 0.00 0.00 0.10 0.00 0.00 175.35 174.80 2pfu n ALA 70 N -0.55 0.00 -0.34 0.59 0.00 -1.26 -1.43 120.51 117.52 2pfu n ALA 70 Ca 0.01 0.00 0.13 0.00 0.00 0.00 0.00 53.44 53.58 2pfu n ALA 70 Cb 0.62 0.00 0.32 0.00 0.00 0.00 0.00 19.45 20.38 2pfu n ALA 70 CO 0.00 0.00 0.00 0.38 0.00 0.00 0.00 177.50 177.88 2pfu h ASP 71 N 0.00 0.71 0.00 0.00 3.04 -2.01 -3.41 116.42 114.75 2pfu h ASP 71 Ca 0.00 0.11 0.00 0.00 -3.24 0.00 0.00 57.03 53.90 2pfu h ASP 71 Cb 0.00 -0.02 0.00 0.00 -1.04 0.00 0.00 39.33 38.27 2pfu h ASP 71 CO 0.00 0.23 0.00 -3.20 -2.04 0.00 0.00 179.24 174.23 2pfu n ASN 72 N -4.81 0.00 -3.70 4.15 2.85 -1.19 -4.75 115.26 107.80 2pfu n ASN 72 Ca 0.23 0.00 -0.14 0.00 -0.11 0.00 0.00 54.58 54.56 2pfu n ASN 72 Cb 0.58 0.00 -0.14 0.00 1.24 0.00 0.00 39.78 41.46 2pfu n ASN 72 CO 0.00 0.00 0.00 -0.94 -2.11 0.00 0.00 177.26 174.21 2pfu s SER 73 N 0.00 0.11 -0.03 1.20 1.04 -0.51 -4.77 113.70 110.74 2pfu s SER 73 Ca 0.00 0.46 -0.14 0.00 0.48 0.00 0.00 55.95 56.75 2pfu s SER 73 Cb 0.00 0.41 -0.05 0.00 0.10 0.00 0.00 66.02 66.48 2pfu s SER 73 CO 0.00 -0.20 0.39 -0.04 0.98 0.00 0.00 173.24 174.37 2pfu s MET 74 N 1.73 3.96 -0.33 4.02 -1.94 -1.24 -0.89 119.30 124.61 2pfu s MET 74 Ca -0.04 0.35 0.01 0.00 -1.71 0.00 0.00 55.69 54.30 2pfu s MET 74 Cb -0.11 -3.26 0.14 0.00 2.01 0.00 0.00 34.83 33.61 2pfu s MET 74 CO -0.07 0.60 0.30 0.12 -0.01 0.00 0.00 175.02 175.96 2pfu s PHE 75 N -0.77 -0.16 0.60 -0.03 2.19 -0.26 -2.43 117.98 117.12 2pfu s PHE 75 Ca 0.23 -0.69 -0.11 0.00 0.33 0.00 0.00 56.93 56.69 2pfu s PHE 75 Cb -0.16 -0.54 -0.04 0.00 -1.31 0.00 0.00 43.02 40.97 2pfu s PHE 75 CO 0.12 -0.92 1.01 0.42 1.83 0.00 0.00 175.22 177.67 2pfu s ILE 76 N 1.80 4.72 -0.66 3.12 -1.09 -0.78 -4.36 121.20 123.95 2pfu s ILE 76 Ca 0.13 0.84 -0.28 0.00 -2.23 0.00 0.00 60.65 59.11 2pfu s ILE 76 Cb -0.16 -3.86 -0.13 0.00 -1.58 0.00 0.00 42.46 36.73 2pfu s ILE 76 CO -0.17 -1.11 2.50 0.61 -1.23 0.00 0.00 174.94 175.55 2pfu n GLY 77 N -2.66 -0.03 2.44 6.18 0.00 -1.26 -0.15 105.19 109.71 2pfu n GLY 77 Ca 0.06 0.86 -0.17 0.00 0.00 0.00 0.00 46.02 46.76 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 13.55 -4.98 -3.09 1.61 5.15 -1.26 -4.91 115.26 121.32 2pfu n ASN 78 Ca 0.48 0.30 -0.18 0.00 -0.60 0.00 0.00 54.58 54.58 2pfu n ASN 78 Cb 0.34 -3.98 -0.04 0.00 -0.53 0.00 0.00 39.78 35.56 2pfu n ASN 78 CO 0.00 0.00 0.00 0.47 1.40 0.00 0.00 177.26 179.13 2pfu n ASP 79 N -0.81 -1.38 -4.77 1.20 9.92 0.79 -5.14 116.55 116.37 2pfu n ASP 79 Ca -0.17 -2.73 -0.39 0.00 -0.53 0.00 0.00 54.79 50.96 2pfu n ASP 79 Cb 0.57 0.33 -0.02 0.00 -0.64 0.00 0.00 41.12 41.36 2pfu n ASP 79 CO 0.00 0.00 0.00 -2.16 0.13 0.00 0.00 177.20 175.17 2pfu s PRO 80 N 0.02 4.16 0.36 -0.24 0.04 -1.25 -1.86 135.00 136.23 2pfu s PRO 80 Ca 0.33 1.93 -0.00 0.00 0.04 0.00 0.00 61.00 63.30 2pfu s PRO 80 Cb 0.10 -2.81 0.00 0.00 0.04 0.00 0.00 34.50 31.83 2pfu s PRO 80 CO -0.15 -0.25 0.48 0.14 0.04 0.00 0.00 177.00 177.25 2pfu s VAL 81 N -1.32 0.00 0.47 -0.36 -7.23 -1.02 -4.89 120.40 106.06 2pfu s VAL 81 Ca 0.54 -1.63 0.03 0.00 -1.81 0.00 0.00 61.98 59.11 2pfu s VAL 81 Cb -0.33 -2.68 -0.03 0.00 0.56 0.00 0.00 36.38 33.90 2pfu s VAL 81 CO 0.42 0.00 0.02 -0.89 -0.31 0.00 0.00 175.10 174.34 2pfu s THR 82 N -2.92 1.31 -1.23 5.32 2.01 -1.26 -3.60 115.64 115.26 2pfu s THR 82 Ca 0.32 -2.00 0.21 0.00 0.31 0.00 0.00 61.69 60.53 2pfu s THR 82 Cb -0.01 -2.40 0.28 0.00 0.01 0.00 0.00 72.50 70.38 2pfu s THR 82 CO 0.23 0.00 1.67 -0.67 -0.69 0.00 0.00 174.62 175.15 2pfu n ASP 83 N -1.18 0.00 -0.12 3.53 2.03 -1.26 -1.42 116.55 118.13 2pfu n ASP 83 Ca -0.14 0.23 -0.26 0.00 0.52 0.00 0.00 54.79 55.14 2pfu n ASP 83 Cb 0.67 -0.39 -0.11 0.00 -0.72 0.00 0.00 41.12 40.57 2pfu n ASP 83 CO 0.00 0.00 0.00 -0.62 -1.92 0.00 0.00 177.20 174.66 2pfu n GLU 84 N -1.39 0.59 -0.35 -0.67 1.02 -1.26 -4.34 120.64 114.24 2pfu n GLU 84 Ca 0.08 0.39 0.06 0.00 -0.02 0.00 0.00 57.16 57.66 2pfu n GLU 84 Cb 0.20 -1.60 0.21 0.00 -0.02 0.00 0.00 31.44 30.23 2pfu n GLU 84 CO 0.00 0.00 0.00 -2.37 1.18 0.00 0.00 177.13 175.94 2pfu n THR 85 N -4.26 1.01 -0.27 2.62 5.66 -1.22 -4.27 114.28 113.55 2pfu n THR 85 Ca -0.45 -0.68 -0.05 0.00 -3.05 0.00 0.00 64.05 59.83 2pfu n THR 85 Cb 0.81 0.01 0.06 0.00 -1.55 0.00 0.00 70.33 69.67 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 2.44 0.99 0.19 1.09 -1.53 -1.43 0.17 114.93 116.85 2pfu h MET 86 Ca 0.00 -0.08 -0.01 0.00 -3.44 0.00 0.00 59.70 56.17 2pfu h MET 86 Cb 0.91 -0.21 0.00 0.00 -0.55 0.00 0.00 31.60 31.75 2pfu h MET 86 CO 0.12 0.69 -0.09 0.82 0.14 0.00 0.00 176.91 178.59 2pfu h ILE 87 N 1.01 0.70 -0.33 1.77 1.08 -1.87 -1.86 117.51 118.02 2pfu h ILE 87 Ca 0.27 -1.05 0.06 0.00 -0.39 0.00 0.00 64.86 63.75 2pfu h ILE 87 Cb -0.06 1.18 -0.06 0.00 -3.07 0.00 0.00 36.82 34.82 2pfu h ILE 87 CO -0.05 0.18 -0.06 0.71 -0.69 0.00 0.00 178.15 178.24 2pfu h THR 88 N -0.90 0.70 -0.41 -0.27 1.35 -1.81 -1.03 112.91 110.54 2pfu h THR 88 Ca -0.03 -0.01 -0.00 0.00 -0.55 0.00 0.00 66.41 65.82 2pfu h THR 88 Cb 0.50 0.67 -0.02 0.00 -1.73 0.00 0.00 68.15 67.57 2pfu h THR 88 CO 0.04 0.01 0.25 0.00 -0.25 0.00 0.00 175.52 175.57 2pfu h ALA 89 N 1.31 0.52 -0.59 6.62 0.00 -0.77 -0.87 119.26 125.48 2pfu h ALA 89 Ca 0.16 -0.06 0.08 0.00 0.00 0.00 0.00 54.91 55.09 2pfu h ALA 89 Cb 0.23 -0.17 -0.06 0.00 0.00 0.00 0.00 17.79 17.79 2pfu h ALA 89 CO -0.31 0.02 0.25 -0.07 0.00 0.00 0.00 179.25 179.13 2pfu h LEU 90 N 0.54 0.29 -1.05 0.00 3.38 -0.71 -0.16 115.31 117.60 2pfu h LEU 90 Ca 0.15 0.06 -0.10 0.00 0.09 0.00 0.00 57.88 58.08 2pfu h LEU 90 Cb 0.00 0.02 -0.01 0.00 0.09 0.00 0.00 40.66 40.76 2pfu h LEU 90 CO -0.03 0.18 -0.46 0.78 0.09 0.00 0.00 178.44 179.01 2pfu h ASN 91 N 0.45 0.04 1.07 -0.43 4.21 -0.92 0.22 115.58 120.22 2pfu h ASN 91 Ca 0.29 -0.02 -0.04 0.00 1.21 0.00 0.00 56.30 57.74 2pfu h ASN 91 Cb 0.31 -0.01 -0.01 0.00 -1.12 0.00 0.00 38.32 37.49 2pfu h ASN 91 CO -0.26 0.49 -0.21 0.00 -1.29 0.00 0.00 177.43 176.15 2pfu h ALA 92 N 1.51 0.98 0.02 -0.83 0.00 0.32 0.33 119.26 121.60 2pfu h ALA 92 Ca -0.00 -0.19 -0.38 0.00 0.00 0.00 0.00 54.91 54.34 2pfu h ALA 92 Cb 0.82 -0.03 -0.05 0.00 0.00 0.00 0.00 17.79 18.52 2pfu h ALA 92 CO 0.06 0.27 -2.14 1.28 0.00 0.00 0.00 179.25 178.72 2pfu n LEU 93 N -3.32 2.25 -1.12 0.00 4.77 -0.23 -4.32 117.00 115.03 2pfu n LEU 93 Ca 0.01 0.24 0.06 0.00 -0.03 0.00 0.00 56.01 56.28 2pfu n LEU 93 Cb 0.45 -0.92 0.23 0.00 -2.33 0.00 0.00 43.42 40.85 2pfu n LEU 93 CO 0.33 0.62 0.65 0.35 -1.33 0.00 0.00 177.39 178.02 2pfu n THR 94 N -3.98 1.19 -2.48 -5.08 -2.24 0.75 -4.89 114.28 97.55 2pfu n THR 94 Ca -0.44 -0.74 -0.13 0.00 -2.27 0.00 0.00 64.05 60.47 2pfu n THR 94 Cb 0.88 -0.06 -0.01 0.00 -2.10 0.00 0.00 70.33 69.05 2pfu n THR 94 CO 0.00 0.00 0.00 1.21 -0.57 0.00 0.00 175.07 175.71 2pfu n GLU 95 N 0.59 -2.30 -2.96 -0.78 2.13 0.54 -1.20 120.64 116.67 2pfu n GLU 95 Ca 0.16 0.59 -0.12 0.00 0.66 0.00 0.00 57.16 58.46 2pfu n GLU 95 Cb 0.63 -5.20 0.05 0.00 0.27 0.00 0.00 31.44 27.19 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 -0.83 -0.04 3.12 8.31 0.00 0.87 -4.97 105.19 111.65 2pfu n GLY 96 Ca -0.14 -0.11 -0.34 0.00 0.00 0.00 0.00 46.02 45.42 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 -5.06 2.10 0.00 1.61 -0.14 -0.34 -4.93 119.74 112.97 2pfu s LYS 97 Ca 0.08 -1.56 0.20 0.00 -1.36 0.00 0.00 55.97 53.33 2pfu s LYS 97 Cb -0.04 -3.28 0.54 0.00 -1.68 0.00 0.00 37.83 33.36 2pfu s LYS 97 CO 0.46 -0.82 1.44 1.63 -0.76 0.00 0.00 175.35 177.30 2pfu n LYS 98 N 4.52 2.22 -0.83 1.68 4.76 -1.26 -4.10 118.16 125.15 2pfu n LYS 98 Ca -0.07 -1.86 -0.05 0.00 -2.87 0.00 0.00 58.31 53.47 2pfu n LYS 98 Cb 0.42 -1.45 0.25 0.00 -1.84 0.00 0.00 35.03 32.41 2pfu n LYS 98 CO 0.00 0.00 0.00 -0.25 -1.37 0.00 0.00 177.40 175.78 2pfu n ASP 99 N 1.05 4.32 -4.32 4.39 8.00 -1.26 -3.69 116.55 125.04 2pfu n ASP 99 Ca 0.18 -2.97 -0.32 0.00 0.71 0.00 0.00 54.79 52.39 2pfu n ASP 99 Cb 0.48 -0.70 -0.16 0.00 -0.02 0.00 0.00 41.12 40.73 2pfu n ASP 99 CO 0.00 0.00 0.00 -0.89 -0.39 0.00 0.00 177.20 175.92 2pfu s THR 100 N -2.51 2.46 -0.61 -3.53 2.01 -1.26 -5.01 115.64 107.19 2pfu s THR 100 Ca 0.45 -0.91 -0.26 0.00 0.31 0.00 0.00 61.69 61.28 2pfu s THR 100 Cb 0.36 -1.95 -0.06 0.00 0.01 0.00 0.00 72.50 70.86 2pfu s THR 100 CO 0.11 0.56 2.17 -0.89 -0.69 0.00 0.00 174.62 175.88 2pfu s THR 101 N -0.04 3.17 -0.18 -0.82 2.01 -1.25 -4.70 115.64 113.84 2pfu s THR 101 Ca -0.06 0.04 -0.08 0.00 0.31 0.00 0.00 61.69 61.90 2pfu s THR 101 Cb -0.15 -3.45 -0.04 0.00 0.01 0.00 0.00 72.50 68.88 2pfu s THR 101 CO 0.05 -0.43 0.08 -0.63 -0.69 0.00 0.00 174.62 172.99 2pfu s ILE 102 N 11.19 4.94 -0.04 1.82 1.01 -0.92 -4.57 121.20 134.63 2pfu s ILE 102 Ca 0.83 0.02 -0.25 0.00 0.00 0.00 0.00 60.65 61.25 2pfu s ILE 102 Cb -0.14 -3.22 -0.04 0.00 0.01 0.00 0.00 42.46 39.07 2pfu s ILE 102 CO 0.19 0.47 0.76 -0.36 0.00 0.00 0.00 174.94 176.00 2pfu s PHE 103 N 0.27 3.62 -0.47 3.97 0.40 -0.99 -0.05 117.98 124.72 2pfu s PHE 103 Ca 0.05 1.36 -0.13 0.00 -0.60 0.00 0.00 56.93 57.61 2pfu s PHE 103 Cb -0.12 -2.86 0.09 0.00 0.51 0.00 0.00 43.02 40.65 2pfu s PHE 103 CO -0.00 0.11 0.37 0.12 0.70 0.00 0.00 175.22 176.51 2pfu s PHE 104 N 0.68 3.30 -0.38 0.36 5.36 -0.64 -0.76 117.98 125.90 2pfu s PHE 104 Ca 0.40 -1.33 -0.14 0.00 -0.96 0.00 0.00 56.93 54.90 2pfu s PHE 104 Cb -0.19 -3.29 0.01 0.00 -0.34 0.00 0.00 43.02 39.21 2pfu s PHE 104 CO 0.21 -0.89 0.28 0.50 -1.46 0.00 0.00 175.22 173.85 2pfu s ARG 105 N 1.52 3.16 -0.15 10.12 3.52 -0.49 -4.02 118.95 132.61 2pfu s ARG 105 Ca 0.04 -0.88 -0.03 0.00 -0.13 0.00 0.00 55.73 54.72 2pfu s ARG 105 Cb -0.25 -3.92 -0.03 0.00 -1.56 0.00 0.00 34.95 29.19 2pfu s ARG 105 CO 0.03 -0.64 -0.05 0.00 -0.81 0.00 0.00 175.30 173.83 2pfu s ALA 106 N 1.70 2.94 0.89 6.12 0.00 -1.26 -1.13 121.76 131.01 2pfu s ALA 106 Ca 0.05 -0.83 -0.14 0.00 0.00 0.00 0.00 51.96 51.05 2pfu s ALA 106 Cb -0.18 -1.50 0.01 0.00 0.00 0.00 0.00 23.12 21.45 2pfu s ALA 106 CO 0.10 0.22 0.42 -0.25 0.00 0.00 0.00 175.76 176.26 2pfu n ASP 107 N 3.52 -1.89 0.00 0.00 9.92 -0.75 -4.85 116.55 122.50 2pfu n ASP 107 Ca -0.17 0.40 0.12 0.00 -0.53 0.00 0.00 54.79 54.61 2pfu n ASP 107 Cb 0.52 -1.20 0.62 0.00 -0.64 0.00 0.00 41.12 40.43 2pfu n ASP 107 CO 0.00 0.00 0.00 1.17 0.13 0.00 0.00 177.20 178.50 2pfu n LYS 108 N -1.34 0.36 -1.15 -1.24 4.81 -1.26 -3.05 118.16 115.29 2pfu n LYS 108 Ca 0.07 0.05 -0.19 0.00 -0.87 0.00 0.00 58.31 57.37 2pfu n LYS 108 Cb 0.53 -1.50 0.16 0.00 0.02 0.00 0.00 35.03 34.24 2pfu n LYS 108 CO 0.00 0.00 0.00 -2.37 1.17 0.00 0.00 177.40 176.20 2pfu n THR 109 N -1.28 3.02 -3.46 3.15 5.66 -1.26 -4.99 114.28 115.12 2pfu n THR 109 Ca 0.12 -2.49 -0.36 0.00 -3.05 0.00 0.00 64.05 58.27 2pfu n THR 109 Cb 0.20 -0.56 -0.06 0.00 -1.55 0.00 0.00 70.33 68.36 2pfu n THR 109 CO 0.00 0.00 0.00 -0.69 -3.05 0.00 0.00 175.07 171.33 2pfu s VAL 110 N -3.59 4.97 0.60 1.08 1.01 -1.17 -4.69 120.40 118.61 2pfu s VAL 110 Ca 0.54 0.72 -0.00 0.00 0.00 0.00 0.00 61.98 63.24 2pfu s VAL 110 Cb 0.46 -3.71 0.05 0.00 0.00 0.00 0.00 36.38 33.18 2pfu s VAL 110 CO 0.05 0.36 0.85 -1.81 0.00 0.00 0.00 175.10 174.54 2pfu s ASP 111 N -1.55 5.04 0.24 3.32 1.11 -1.26 -4.98 116.67 118.58 2pfu s ASP 111 Ca 0.32 -0.02 0.02 0.00 0.18 0.00 0.00 52.55 53.05 2pfu s ASP 111 Cb -0.15 -0.74 0.25 0.00 1.07 0.00 0.00 42.92 43.36 2pfu s ASP 111 CO 0.17 -1.34 1.58 0.22 1.18 0.00 0.00 175.17 176.99 2pfu h TYR 112 N -0.13 0.46 -0.13 4.23 3.20 -1.99 -2.76 116.97 119.85 2pfu h TYR 112 Ca -0.41 -0.15 -0.12 0.00 3.14 0.00 0.00 58.73 61.19 2pfu h TYR 112 Cb 1.29 -0.09 -0.01 0.00 1.54 0.00 0.00 36.73 39.46 2pfu h TYR 112 CO 0.26 0.81 -0.44 0.93 -1.64 0.00 0.00 178.16 178.08 2pfu h GLU 113 N 0.29 0.30 0.12 1.82 3.07 -1.98 -2.04 114.58 116.16 2pfu h GLU 113 Ca 0.01 -0.15 -0.01 0.00 -0.50 0.00 0.00 59.36 58.71 2pfu h GLU 113 Cb 1.01 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.92 2pfu h GLU 113 CO 0.09 0.69 -0.06 1.15 -1.40 0.00 0.00 179.01 179.48 2pfu h THR 114 N 0.25 1.07 0.00 1.13 2.02 -1.86 -1.89 112.91 113.63 2pfu h THR 114 Ca 0.02 -0.92 -0.03 0.00 0.77 0.00 0.00 66.41 66.26 2pfu h THR 114 Cb 0.88 1.63 -0.00 0.00 -1.74 0.00 0.00 68.15 68.92 2pfu h THR 114 CO 0.07 0.21 -0.12 0.17 0.37 0.00 0.00 175.52 176.23 2pfu h LEU 115 N -0.60 0.00 -0.37 2.58 8.10 -1.51 -1.13 115.31 122.38 2pfu h LEU 115 Ca -0.02 0.00 -0.17 0.00 0.11 0.00 0.00 57.88 57.80 2pfu h LEU 115 Cb 0.47 0.00 -0.02 0.00 -0.44 0.00 0.00 40.66 40.67 2pfu h LEU 115 CO 0.03 0.12 -0.82 -0.03 -4.11 0.00 0.00 178.44 173.63 2pfu h MET 116 N 0.00 0.02 0.02 0.17 4.05 -1.28 -2.71 114.93 115.20 2pfu h MET 116 Ca -0.00 -0.03 -0.05 0.00 -0.28 0.00 0.00 59.70 59.34 2pfu h MET 116 Cb 0.26 0.01 0.01 0.00 -0.80 0.00 0.00 31.60 31.07 2pfu h MET 116 CO 0.02 0.83 -0.21 0.87 0.23 0.00 0.00 176.91 178.65 2pfu h LYS 117 N 0.01 0.10 -0.91 0.39 1.79 -0.48 -2.62 116.57 114.86 2pfu h LYS 117 Ca -0.01 -0.14 0.03 0.00 -2.18 0.00 0.00 60.65 58.35 2pfu h LYS 117 Cb 1.44 0.05 -0.05 0.00 -1.58 0.00 0.00 32.23 32.09 2pfu h LYS 117 CO 0.11 0.99 0.60 -0.39 -1.08 0.00 0.00 179.45 179.68 2pfu h VAL 118 N -0.73 1.17 0.21 0.50 -1.51 -1.34 0.17 116.25 114.72 2pfu h VAL 118 Ca -0.03 -0.40 -0.01 0.00 -1.23 0.00 0.00 66.70 65.03 2pfu h VAL 118 Cb 1.09 -0.08 0.00 0.00 -2.13 0.00 0.00 31.29 30.16 2pfu h VAL 118 CO 0.04 0.21 -0.10 0.24 -1.23 0.00 0.00 177.57 176.73 2pfu h MET 119 N 1.15 -0.27 0.00 5.19 2.86 -1.58 -0.56 114.93 121.72 2pfu h MET 119 Ca 0.35 0.02 -0.01 0.00 -2.06 0.00 0.00 59.70 58.00 2pfu h MET 119 Cb -0.01 0.06 -0.00 0.00 0.06 0.00 0.00 31.60 31.71 2pfu h MET 119 CO -0.10 0.08 -0.06 -0.44 1.06 0.00 0.00 176.91 177.45 2pfu h ASP 120 N -0.69 0.00 0.05 1.22 3.32 -1.27 0.25 116.42 119.31 2pfu h ASP 120 Ca -0.03 0.00 -0.00 0.00 0.02 0.00 0.00 57.03 57.02 2pfu h ASP 120 Cb 0.48 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.03 2pfu h ASP 120 CO 0.05 0.06 -0.02 0.74 -1.72 0.00 0.00 179.24 178.34 2pfu h THR 121 N 0.00 1.29 0.00 0.35 2.02 -0.57 -2.69 112.91 113.31 2pfu h THR 121 Ca -0.00 -1.51 -0.07 0.00 0.77 0.00 0.00 66.41 65.60 2pfu h THR 121 Cb 0.11 2.23 -0.01 0.00 -1.74 0.00 0.00 68.15 68.74 2pfu h THR 121 CO 0.01 0.36 -0.34 0.17 0.37 0.00 0.00 175.52 176.09 2pfu h LEU 122 N -0.79 0.00 -0.05 2.58 8.10 -0.86 -1.56 115.31 122.73 2pfu h LEU 122 Ca -0.01 0.00 -0.01 0.00 0.11 0.00 0.00 57.88 57.97 2pfu h LEU 122 Cb 0.64 0.00 -0.00 0.00 -0.44 0.00 0.00 40.66 40.86 2pfu h LEU 122 CO 0.01 0.34 -0.01 0.45 -4.11 0.00 0.00 178.44 175.11 2pfu h HIS 123 N 0.00 0.11 0.00 0.17 3.86 -0.55 -2.54 115.15 116.19 2pfu h HIS 123 Ca -0.00 -0.02 0.00 0.00 -1.16 0.00 0.00 60.37 59.18 2pfu h HIS 123 Cb 0.69 -0.03 0.00 0.00 1.06 0.00 0.00 27.41 29.13 2pfu h HIS 123 CO 0.00 0.45 0.00 -0.56 0.86 0.00 0.00 177.93 178.68 2pfu h GLN 124 N -0.26 0.00 -0.64 2.45 -0.00 -1.40 -2.80 115.11 112.46 2pfu h GLN 124 Ca 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 58.66 2pfu h GLN 124 Cb 0.42 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 27.90 2pfu h GLN 124 CO 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 178.83 178.84 2pfu n ALA 125 N -2.03 3.17 0.00 0.06 0.00 -0.60 -5.04 120.51 116.08 2pfu n ALA 125 Ca 0.02 -1.37 0.00 0.00 0.00 0.00 0.00 53.44 52.09 2pfu n ALA 125 Cb 0.38 -1.05 0.00 0.00 0.00 0.00 0.00 19.45 18.78 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 0.87 0.99 2.92 0.00 0.00 -0.97 -4.98 105.19 104.01 2pfu n GLY 126 Ca 0.22 -1.20 -0.00 0.00 0.00 0.00 0.00 46.02 45.04 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 1.28 -2.29 0.08 1.61 4.01 -1.25 -4.16 117.16 116.44 2pfu n TYR 127 Ca 0.00 1.04 0.06 0.00 -0.16 0.00 0.00 57.90 58.84 2pfu n TYR 127 Cb 0.00 -2.70 0.11 0.00 -0.31 0.00 0.00 39.34 36.44 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 1.05 2.56 -3.25 7.72 7.99 -1.24 -4.74 117.00 127.08 2pfu n LEU 128 Ca -0.02 -1.61 -0.24 0.00 -0.01 0.00 0.00 56.01 54.13 2pfu n LEU 128 Cb 0.23 -0.14 -0.08 0.00 -0.11 0.00 0.00 43.42 43.32 2pfu n LEU 128 CO 0.25 0.59 -0.28 0.29 -1.51 0.00 0.00 177.39 176.73 2pfu n LYS 129 N 0.58 0.48 -3.91 3.23 5.02 -1.26 -5.08 118.16 117.21 2pfu n LYS 129 Ca 0.10 -3.13 -0.35 0.00 -2.02 0.00 0.00 58.31 52.91 2pfu n LYS 129 Cb 0.37 -1.43 -0.14 0.00 -0.02 0.00 0.00 35.03 33.82 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 -0.53 2.97 0.27 -0.18 -1.09 -1.26 -2.17 121.20 119.21 2pfu s ILE 130 Ca 0.34 -1.38 -0.29 0.00 -2.23 0.00 0.00 60.65 57.08 2pfu s ILE 130 Cb 0.11 -2.70 -0.09 0.00 -1.58 0.00 0.00 42.46 38.19 2pfu s ILE 130 CO -0.15 -0.10 1.18 -0.83 -1.23 0.00 0.00 174.94 173.81 2pfu s GLY 131 N 1.25 2.94 -0.69 6.18 0.00 0.93 -4.89 107.32 113.04 2pfu s GLY 131 Ca -0.05 1.01 -0.19 0.00 0.00 0.00 0.00 44.72 45.49 2pfu s GLY 131 CO -0.01 1.70 0.83 1.08 0.00 0.00 0.00 173.10 176.70 2pfu s LEU 132 N -1.23 5.34 0.36 0.66 1.43 -1.26 -1.62 118.68 122.34 2pfu s LEU 132 Ca 0.48 -1.63 -0.28 0.00 -1.03 0.00 0.00 54.13 51.66 2pfu s LEU 132 Cb -0.34 -2.33 -0.11 0.00 0.03 0.00 0.00 46.19 43.44 2pfu s LEU 132 CO 0.43 -1.09 1.47 0.55 0.23 0.00 0.00 176.35 177.94 2pfu n VAL 133 N 5.42 1.82 -3.91 -1.59 3.14 -1.26 -2.42 118.33 119.54 2pfu n VAL 133 Ca 0.00 -0.46 -0.29 0.00 -2.96 0.00 0.00 64.34 60.64 2pfu n VAL 133 Cb 0.45 -1.90 0.02 0.00 -1.06 0.00 0.00 33.84 31.35 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 0.81 -0.43 3.15 7.55 0.00 -1.26 -4.94 105.19 110.07 2pfu n GLY 134 Ca 0.03 0.17 0.05 0.00 0.00 0.00 0.00 46.02 46.27 2pfu n GLY 134 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 2pfu s GLU 135 N -6.52 0.30 -0.29 1.61 2.12 -1.01 -5.05 118.70 109.85 2pfu s GLU 135 Ca 0.49 0.39 0.17 0.00 0.36 0.00 0.00 54.97 56.38 2pfu s GLU 135 Cb -0.25 0.20 0.48 0.00 0.26 0.00 0.00 34.13 34.82 2pfu s GLU 135 CO 0.84 -0.47 1.10 -1.91 -0.54 0.00 0.00 175.26 174.28 2pfu n GLU 136 N 5.32 2.16 -5.02 4.30 2.13 -1.26 -4.57 120.64 123.69 2pfu n GLU 136 Ca 0.03 -3.68 -0.29 0.00 0.66 0.00 0.00 57.16 53.87 2pfu n GLU 136 Cb 0.55 -1.73 -0.15 0.00 0.27 0.00 0.00 31.44 30.37 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 -3.99 1.98 0.20 6.31 2.01 -1.26 -5.14 115.64 115.75 2pfu s THR 137 Ca 0.34 -1.21 0.09 0.00 0.31 0.00 0.00 61.69 61.22 2pfu s THR 137 Cb 0.37 -1.68 -0.04 0.00 0.01 0.00 0.00 72.50 71.17 2pfu s THR 137 CO -0.02 0.43 -0.08 0.00 -0.69 0.00 0.00 174.62 174.26 2pfu s ALA 138 N -0.70 2.97 -0.09 7.40 0.00 -1.26 -5.14 121.76 124.95 2pfu s ALA 138 Ca 0.10 -1.51 -0.17 0.00 0.00 0.00 0.00 51.96 50.38 2pfu s ALA 138 Cb -0.10 -0.73 0.04 0.00 0.00 0.00 0.00 23.12 22.33 2pfu s ALA 138 CO 0.01 0.43 0.42 0.15 0.00 0.00 0.00 175.76 176.76 2pfu s LYS 139 N -2.98 0.64 -0.01 0.00 1.02 -1.26 -5.17 119.74 111.98 2pfu s LYS 139 Ca 0.26 0.25 -0.28 0.00 0.02 0.00 0.00 55.97 56.22 2pfu s LYS 139 Cb -0.08 0.30 0.06 0.00 -0.52 0.00 0.00 37.83 37.59 2pfu s LYS 139 CO 0.16 -0.14 0.62 0.00 -0.92 0.00 0.00 175.35 175.06 2pfu s ALA 140 N -0.56 -1.61 0.00 5.17 0.00 -1.26 -5.35 121.76 118.15 2pfu s ALA 140 Ca -0.07 1.04 0.00 0.00 0.00 0.00 0.00 51.96 52.93 2pfu s ALA 140 Cb -0.04 0.16 0.00 0.00 0.00 0.00 0.00 23.12 23.25 2pfu s ALA 140 CO 0.03 -0.43 0.00 1.17 0.00 0.00 0.00 175.76 176.53