#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ne1 n ILE 3 N 0.00 -0.47 0.83 -0.61 2.08 -1.24 -4.54 119.36 115.42 3ne1 n ILE 3 Ca 0.00 0.02 0.09 0.00 0.56 0.00 0.00 62.75 63.42 3ne1 n ILE 3 Cb 0.00 -1.07 -0.06 0.00 -0.75 0.00 0.00 39.64 37.76 3ne1 n ILE 3 CO 0.00 0.00 0.00 1.33 0.56 0.00 0.00 176.55 178.44 3ne1 n VAL 4 N 1.56 0.00 -3.59 1.39 0.24 0.30 -4.85 118.33 113.38 3ne1 n VAL 4 Ca 0.00 -0.18 -0.12 0.00 -2.04 0.00 0.00 64.34 62.00 3ne1 n VAL 4 Cb 0.02 1.10 -0.06 0.00 -1.47 0.00 0.00 33.84 33.43 3ne1 n VAL 4 CO 0.00 0.00 0.00 -0.83 -2.14 0.00 0.00 176.83 173.86 3ne1 s GLY 5 N -2.42 -0.32 -0.00 7.63 0.00 -1.09 -4.55 107.32 106.56 3ne1 s GLY 5 Ca 0.11 2.11 -0.00 0.00 0.00 0.00 0.00 44.72 46.94 3ne1 s GLY 5 CO 0.61 1.38 0.00 0.54 0.00 0.00 0.00 173.10 175.63 3ne1 s VAL 6 N -0.48 0.00 0.03 1.40 0.11 -1.26 -0.01 120.40 120.19 3ne1 s VAL 6 Ca -0.02 -0.00 0.02 0.00 -2.93 0.00 0.00 61.98 59.05 3ne1 s VAL 6 Cb -0.02 -0.01 -0.02 0.00 -1.53 0.00 0.00 36.38 34.80 3ne1 s VAL 6 CO 0.01 -0.00 -0.07 -0.83 -3.33 0.00 0.00 175.10 170.87 3ne1 s GLY 7 N -0.00 0.43 -0.02 6.54 0.00 -0.79 -4.10 107.32 109.39 3ne1 s GLY 7 Ca -0.00 -0.59 -0.03 0.00 0.00 0.00 0.00 44.72 44.10 3ne1 s GLY 7 CO -0.00 -0.61 0.07 -1.50 0.00 0.00 0.00 173.10 171.06 3ne1 s ILE 8 N -0.95 0.02 -0.09 0.90 -1.16 -1.26 -1.04 121.20 117.63 3ne1 s ILE 8 Ca -0.06 -0.19 -0.19 0.00 -0.51 0.00 0.00 60.65 59.71 3ne1 s ILE 8 Cb -0.07 -0.17 0.04 0.00 0.61 0.00 0.00 42.46 42.87 3ne1 s ILE 8 CO 0.00 -0.10 0.45 -0.62 -2.81 0.00 0.00 174.94 171.86 3ne1 s ASP 9 N -0.30 -0.41 0.09 4.50 -1.08 -0.98 -4.81 116.67 113.68 3ne1 s ASP 9 Ca -0.04 0.57 0.10 0.00 -0.52 0.00 0.00 52.55 52.66 3ne1 s ASP 9 Cb -0.02 0.62 -0.03 0.00 -1.46 0.00 0.00 42.92 42.02 3ne1 s ASP 9 CO 0.00 -0.37 -0.26 -0.76 0.52 0.00 0.00 175.17 174.31 3ne1 s LEU 10 N -0.66 2.24 0.07 -1.34 1.02 -1.26 -2.22 118.68 116.53 3ne1 s LEU 10 Ca -0.08 -0.66 0.02 0.00 0.02 0.00 0.00 54.13 53.43 3ne1 s LEU 10 Cb -0.03 -1.21 -0.03 0.00 0.02 0.00 0.00 46.19 44.93 3ne1 s LEU 10 CO 0.04 0.20 -0.08 -0.69 0.02 0.00 0.00 176.35 175.85 3ne1 s VAL 11 N -0.94 0.65 -0.44 -1.59 1.01 -0.58 -4.99 120.40 113.52 3ne1 s VAL 11 Ca 0.12 -1.53 -0.18 0.00 0.00 0.00 0.00 61.98 60.40 3ne1 s VAL 11 Cb -0.10 -1.18 0.03 0.00 0.00 0.00 0.00 36.38 35.14 3ne1 s VAL 11 CO 0.04 -0.62 0.48 -0.55 0.00 0.00 0.00 175.10 174.45 3ne1 s SER 12 N -2.33 6.20 0.33 3.32 0.15 -1.26 -1.67 113.70 118.43 3ne1 s SER 12 Ca 0.02 -0.77 0.02 0.00 0.70 0.00 0.00 55.95 55.92 3ne1 s SER 12 Cb -0.02 -2.24 0.60 0.00 -1.71 0.00 0.00 66.02 62.65 3ne1 s SER 12 CO -0.02 -0.66 1.94 0.40 1.20 0.00 0.00 173.24 176.09 3ne1 h ILE 13 N 5.77 1.07 0.67 6.45 5.03 -1.67 0.64 117.51 135.46 3ne1 h ILE 13 Ca -0.27 -0.32 -0.03 0.00 -0.12 0.00 0.00 64.86 64.12 3ne1 h ILE 13 Cb 1.11 0.06 0.01 0.00 -3.03 0.00 0.00 36.82 34.96 3ne1 h ILE 13 CO 0.84 0.17 -0.32 -0.65 -0.68 0.00 0.00 178.15 177.51 3ne1 h PRO 14 N 0.93 -0.87 -0.78 2.37 0.11 -1.81 -1.48 132.00 130.47 3ne1 h PRO 14 Ca 0.35 0.06 0.15 0.00 0.11 0.00 0.00 66.00 66.67 3ne1 h PRO 14 Cb 0.18 0.20 -0.05 0.00 0.11 0.00 0.00 31.00 31.43 3ne1 h PRO 14 CO -0.12 -0.55 0.52 -0.44 -0.21 0.00 0.00 178.00 177.20 3ne1 h ASP 15 N -1.17 0.42 -0.21 -2.05 3.32 -1.92 -2.07 116.42 112.75 3ne1 h ASP 15 Ca -0.09 0.03 -0.15 0.00 0.02 0.00 0.00 57.03 56.84 3ne1 h ASP 15 Cb 0.72 -0.06 -0.01 0.00 0.22 0.00 0.00 39.33 40.20 3ne1 h ASP 15 CO 0.15 0.21 -0.39 0.15 -1.72 0.00 0.00 179.24 177.64 3ne1 h PHE 16 N 0.45 0.90 0.00 4.55 3.04 -0.71 -2.69 116.94 122.47 3ne1 h PHE 16 Ca 0.39 -0.26 -0.05 0.00 3.98 0.00 0.00 57.97 62.03 3ne1 h PHE 16 Cb 0.86 -0.19 -0.01 0.00 2.56 0.00 0.00 35.95 39.17 3ne1 h PHE 16 CO -0.00 1.02 -0.23 0.00 -2.02 0.00 0.00 178.31 177.08 3ne1 h ALA 17 N 0.94 0.90 -0.01 2.41 0.00 -0.54 -1.77 119.26 121.19 3ne1 h ALA 17 Ca 0.05 -0.21 0.00 0.00 0.00 0.00 0.00 54.91 54.75 3ne1 h ALA 17 Cb 0.94 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.70 3ne1 h ALA 17 CO 0.09 0.29 -0.03 -0.85 0.00 0.00 0.00 179.25 178.75 3ne1 n GLU 18 N -3.22 1.12 0.00 0.00 0.28 -1.02 -3.71 120.64 114.09 3ne1 n GLU 18 Ca 0.02 -0.36 0.00 0.00 -0.16 0.00 0.00 57.16 56.66 3ne1 n GLU 18 Cb 0.55 -1.49 0.00 0.00 1.43 0.00 0.00 31.44 31.93 3ne1 n GLU 18 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 3ne1 n GLN 19 N -0.63 -0.04 0.10 3.44 10.64 -1.09 -4.78 117.38 125.03 3ne1 n GLN 19 Ca 0.20 -0.21 -0.04 0.00 -1.83 0.00 0.00 57.00 55.12 3ne1 n GLN 19 Cb 0.23 -0.67 0.11 0.00 -0.86 0.00 0.00 30.24 29.05 3ne1 n GLN 19 CO 0.00 0.00 0.00 -0.24 -1.83 0.00 0.00 177.06 174.99 3ne1 h VAL 20 N 0.47 1.43 -0.81 -0.39 3.04 -1.41 -2.96 116.25 115.63 3ne1 h VAL 20 Ca 0.00 -2.16 -0.32 0.00 -1.01 0.00 0.00 66.70 63.20 3ne1 h VAL 20 Cb 0.24 2.14 -0.19 0.00 -2.01 0.00 0.00 31.29 31.47 3ne1 h VAL 20 CO 0.00 0.63 0.41 -0.67 -1.01 0.00 0.00 177.57 176.93 3ne1 n ASP 21 N -3.80 4.33 -4.78 3.17 4.64 -1.26 -4.76 116.55 114.10 3ne1 n ASP 21 Ca -0.02 -3.31 -0.38 0.00 -1.38 0.00 0.00 54.79 49.70 3ne1 n ASP 21 Cb 0.65 -0.77 -0.06 0.00 -1.04 0.00 0.00 41.12 39.90 3ne1 n ASP 21 CO 0.00 0.00 0.00 -1.58 -0.82 0.00 0.00 177.20 174.80 3ne1 s GLN 22 N -2.98 4.20 0.48 -0.67 0.74 -1.12 -5.05 119.66 115.26 3ne1 s GLN 22 Ca 0.53 0.58 -0.15 0.00 0.05 0.00 0.00 55.36 56.37 3ne1 s GLN 22 Cb 0.44 -3.31 -0.08 0.00 1.10 0.00 0.00 33.01 31.15 3ne1 s GLN 22 CO 0.12 0.45 0.92 -2.14 -0.55 0.00 0.00 175.29 174.10 3ne1 s PRO 23 N -0.40 3.92 0.00 1.67 0.02 -1.26 -3.63 135.00 135.33 3ne1 s PRO 23 Ca 0.27 0.83 0.00 0.00 0.02 0.00 0.00 61.00 62.13 3ne1 s PRO 23 Cb -0.17 -2.21 0.00 0.00 0.02 0.00 0.00 34.50 32.14 3ne1 s PRO 23 CO 0.15 -0.19 0.00 0.41 -0.33 0.00 0.00 177.00 177.04 3ne1 n GLY 24 N -1.45 2.18 3.90 0.52 0.00 -1.26 -5.05 105.19 104.04 3ne1 n GLY 24 Ca 0.05 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.79 3ne1 n GLY 24 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 3ne1 s THR 25 N -2.32 4.36 -1.03 2.61 -4.23 -1.24 -4.96 115.64 108.83 3ne1 s THR 25 Ca 0.00 0.30 0.00 0.00 -1.18 0.00 0.00 61.69 60.81 3ne1 s THR 25 Cb 0.00 -3.71 0.00 0.00 1.34 0.00 0.00 72.50 70.13 3ne1 s THR 25 CO 0.00 -0.77 0.91 1.33 -0.54 0.00 0.00 174.62 175.54 3ne1 n VAL 26 N -2.52 1.64 0.08 2.29 0.24 -1.26 -2.90 118.33 115.90 3ne1 n VAL 26 Ca 0.03 0.44 -0.10 0.00 -2.04 0.00 0.00 64.34 62.67 3ne1 n VAL 26 Cb 0.56 -1.44 -0.04 0.00 -1.47 0.00 0.00 33.84 31.44 3ne1 n VAL 26 CO 0.00 0.00 0.00 -0.26 -2.14 0.00 0.00 176.83 174.43 3ne1 h PHE 27 N 0.00 0.34 0.00 6.34 0.04 -1.92 -3.32 116.94 118.43 3ne1 h PHE 27 Ca 0.00 -0.20 0.00 0.00 2.80 0.00 0.00 57.97 60.57 3ne1 h PHE 27 Cb 0.06 -0.03 0.00 0.00 2.20 0.00 0.00 35.95 38.18 3ne1 h PHE 27 CO 0.00 1.05 0.00 0.00 -0.60 0.00 0.00 178.31 178.76 3ne1 h ALA 28 N 0.88 1.00 -0.01 2.45 0.00 -1.75 0.14 119.26 121.97 3ne1 h ALA 28 Ca -0.06 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.85 3ne1 h ALA 28 Cb 1.61 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.40 3ne1 h ALA 28 CO 0.15 0.00 -0.07 0.39 0.00 0.00 0.00 179.25 179.71 3ne1 n GLU 29 N -2.56 1.34 0.00 0.00 -0.58 -1.25 -4.30 120.64 113.30 3ne1 n GLU 29 Ca 0.03 -0.74 0.00 0.00 -0.42 0.00 0.00 57.16 56.03 3ne1 n GLU 29 Cb 0.35 -1.48 0.00 0.00 -0.57 0.00 0.00 31.44 29.73 3ne1 n GLU 29 CO 0.00 0.00 0.00 -2.37 -0.48 0.00 0.00 177.13 174.28 3ne1 n THR 30 N -0.18 0.00 -4.40 2.62 5.66 0.26 -4.88 114.28 113.35 3ne1 n THR 30 Ca 0.17 0.00 -0.27 0.00 -3.05 0.00 0.00 64.05 60.90 3ne1 n THR 30 Cb 0.33 -0.18 -0.12 0.00 -1.55 0.00 0.00 70.33 68.82 3ne1 n THR 30 CO 0.00 0.00 0.00 -0.36 -3.05 0.00 0.00 175.07 171.66 3ne1 s PHE 31 N -1.47 2.22 0.35 1.09 0.08 0.09 -5.08 117.98 115.27 3ne1 s PHE 31 Ca 0.00 -0.38 -0.27 0.00 0.12 0.00 0.00 56.93 56.41 3ne1 s PHE 31 Cb 0.00 -1.13 -0.09 0.00 -0.57 0.00 0.00 43.02 41.23 3ne1 s PHE 31 CO 0.00 0.43 1.10 0.99 -0.10 0.00 0.00 175.22 177.64 3ne1 s THR 32 N -1.53 3.46 0.42 0.64 2.01 -1.26 -4.48 115.64 114.90 3ne1 s THR 32 Ca 0.18 1.29 0.22 0.00 0.31 0.00 0.00 61.69 63.69 3ne1 s THR 32 Cb -0.08 -3.75 0.42 0.00 0.01 0.00 0.00 72.50 69.09 3ne1 s THR 32 CO 0.08 0.17 1.77 -0.65 -0.69 0.00 0.00 174.62 175.31 3ne1 h PRO 33 N 3.08 0.30 0.00 4.92 0.11 -1.97 -0.36 132.00 138.09 3ne1 h PRO 33 Ca -0.48 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.61 3ne1 h PRO 33 Cb 1.22 -0.07 0.00 0.00 0.11 0.00 0.00 31.00 32.26 3ne1 h PRO 33 CO 0.64 0.20 0.00 0.41 -0.21 0.00 0.00 178.00 179.04 3ne1 n GLY 34 N -1.52 -3.07 0.24 -0.55 0.00 -1.26 -2.33 105.19 96.70 3ne1 n GLY 34 Ca 0.26 0.40 0.02 0.00 0.00 0.00 0.00 46.02 46.70 3ne1 n GLY 34 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 3ne1 h GLU 35 N 0.00 0.27 -0.56 1.61 5.08 -1.48 -0.91 114.58 118.59 3ne1 h GLU 35 Ca 0.00 -0.02 0.09 0.00 -1.00 0.00 0.00 59.36 58.43 3ne1 h GLU 35 Cb 0.00 -0.06 -0.03 0.00 0.50 0.00 0.00 28.75 29.16 3ne1 h GLU 35 CO 0.00 0.18 0.37 0.00 -1.00 0.00 0.00 179.01 178.57 3ne1 h ARG 36 N 0.28 0.38 0.12 2.33 3.08 -1.24 -0.31 114.38 119.02 3ne1 h ARG 36 Ca 0.34 -0.02 -0.30 0.00 0.07 0.00 0.00 59.98 60.07 3ne1 h ARG 36 Cb 0.52 -0.09 -0.00 0.00 0.08 0.00 0.00 29.97 30.48 3ne1 h ARG 36 CO -0.42 0.25 -1.46 -0.09 -1.07 0.00 0.00 179.97 177.18 3ne1 h ARG 37 N 0.39 0.25 -0.59 0.04 9.65 -0.78 -3.04 114.38 120.31 3ne1 h ARG 37 Ca 0.25 -0.43 -0.05 0.00 -1.10 0.00 0.00 59.98 58.65 3ne1 h ARG 37 Cb 0.48 0.16 -0.03 0.00 -1.39 0.00 0.00 29.97 29.19 3ne1 h ARG 37 CO -0.07 1.13 0.17 -0.44 2.80 0.00 0.00 179.97 183.57 3ne1 h ASP 38 N 0.07 0.83 -0.03 -3.80 5.19 -0.79 -2.94 116.42 114.95 3ne1 h ASP 38 Ca -0.22 -0.14 0.00 0.00 -0.62 0.00 0.00 57.03 56.05 3ne1 h ASP 38 Cb 2.01 -0.22 0.00 0.00 0.18 0.00 0.00 39.33 41.30 3ne1 h ASP 38 CO 0.17 0.79 0.00 0.00 -3.12 0.00 0.00 179.24 177.08 3ne1 n ALA 39 N -2.46 2.61 0.19 3.45 0.00 -0.20 -3.17 120.51 120.93 3ne1 n ALA 39 Ca 0.05 -0.29 0.04 0.00 0.00 0.00 0.00 53.44 53.24 3ne1 n ALA 39 Cb 0.21 -1.30 0.35 0.00 0.00 0.00 0.00 19.45 18.71 3ne1 n ALA 39 CO 0.00 0.00 0.00 0.77 0.00 0.00 0.00 177.50 178.27 3ne1 h SER 40 N 0.92 0.00 -3.36 0.00 0.02 -1.39 -3.39 113.55 106.34 3ne1 h SER 40 Ca 0.00 0.00 -0.57 0.00 -0.84 0.00 0.00 61.79 60.38 3ne1 h SER 40 Cb 0.20 0.00 -0.06 0.00 0.14 0.00 0.00 62.40 62.68 3ne1 h SER 40 CO 0.00 0.39 1.03 -0.62 -1.14 0.00 0.00 176.83 176.50 3ne1 s ASP 41 N -6.61 6.42 0.11 3.07 2.15 -1.19 -4.62 116.67 116.01 3ne1 s ASP 41 Ca -0.01 0.78 0.04 0.00 0.43 0.00 0.00 52.55 53.78 3ne1 s ASP 41 Cb 0.12 -2.54 0.13 0.00 -0.30 0.00 0.00 42.92 40.33 3ne1 s ASP 41 CO 0.70 -1.37 0.23 0.29 -0.17 0.00 0.00 175.17 174.84 3ne1 n LYS 42 N 7.98 0.00 -3.04 4.34 5.02 -1.26 -2.90 118.16 128.29 3ne1 n LYS 42 Ca 0.15 0.19 -0.11 0.00 -2.02 0.00 0.00 58.31 56.52 3ne1 n LYS 42 Cb 0.48 -0.47 -0.03 0.00 -0.02 0.00 0.00 35.03 34.99 3ne1 n LYS 42 CO 0.00 0.00 0.00 -1.54 -0.52 0.00 0.00 177.40 175.34 3ne1 s SER 43 N -2.89 -0.39 0.00 4.39 1.04 -1.26 -4.57 113.70 110.01 3ne1 s SER 43 Ca -0.00 -1.99 0.20 0.00 0.48 0.00 0.00 55.95 54.64 3ne1 s SER 43 Cb 0.02 1.13 0.34 0.00 0.10 0.00 0.00 66.02 67.61 3ne1 s SER 43 CO 0.07 -0.12 1.13 -1.54 0.98 0.00 0.00 173.24 173.76 3ne1 n SER 44 N 3.20 0.63 0.00 7.02 3.41 -1.14 -5.01 113.62 121.73 3ne1 n SER 44 Ca 0.20 -1.99 0.00 0.00 -0.26 0.00 0.00 58.87 56.82 3ne1 n SER 44 Cb 0.53 -0.20 0.00 0.00 -0.26 0.00 0.00 64.21 64.28 3ne1 n SER 44 CO 0.00 0.00 0.00 -0.24 -0.16 0.00 0.00 175.04 174.64 3ne1 n SER 45 N 0.39 0.00 -0.24 4.04 2.88 -1.26 -3.63 113.62 115.80 3ne1 n SER 45 Ca 0.00 0.00 -0.02 0.00 -1.33 0.00 0.00 58.87 57.53 3ne1 n SER 45 Cb 1.05 0.00 0.18 0.00 -0.75 0.00 0.00 64.21 64.69 3ne1 n SER 45 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 3ne1 h ALA 46 N 0.00 1.31 -0.73 -1.46 0.00 -1.95 -1.54 119.26 114.90 3ne1 h ALA 46 Ca 0.00 -0.11 0.03 0.00 0.00 0.00 0.00 54.91 54.83 3ne1 h ALA 46 Cb 0.00 -0.31 -0.04 0.00 0.00 0.00 0.00 17.79 17.44 3ne1 h ALA 46 CO 0.00 0.57 0.46 0.00 0.00 0.00 0.00 179.25 180.28 3ne1 h ALA 47 N 1.40 0.95 -0.17 0.00 0.00 -1.78 -0.84 119.26 118.83 3ne1 h ALA 47 Ca 0.27 -0.03 -0.18 0.00 0.00 0.00 0.00 54.91 54.98 3ne1 h ALA 47 Cb 0.02 -0.24 -0.00 0.00 0.00 0.00 0.00 17.79 17.56 3ne1 h ALA 47 CO -0.04 0.25 -0.62 0.00 0.00 0.00 0.00 179.25 178.84 3ne1 h ARG 48 N 0.90 0.59 -0.34 0.00 3.08 -1.84 0.93 114.38 117.69 3ne1 h ARG 48 Ca 0.29 -0.40 -0.12 0.00 0.07 0.00 0.00 59.98 59.81 3ne1 h ARG 48 Cb 0.01 0.06 -0.01 0.00 0.08 0.00 0.00 29.97 30.11 3ne1 h ARG 48 CO -0.11 1.02 -0.27 0.45 -1.07 0.00 0.00 179.97 180.00 3ne1 h HIS 49 N 0.43 0.93 0.20 3.04 3.86 -1.28 -2.18 115.15 120.16 3ne1 h HIS 49 Ca -0.01 -0.26 -0.29 0.00 -1.16 0.00 0.00 60.37 58.65 3ne1 h HIS 49 Cb 1.18 -0.20 0.03 0.00 1.06 0.00 0.00 27.41 29.48 3ne1 h HIS 49 CO 0.05 1.03 -1.27 -0.07 0.86 0.00 0.00 177.93 178.53 3ne1 h LEU 50 N 0.56 0.76 -1.38 2.43 3.38 -1.06 -2.71 115.31 117.31 3ne1 h LEU 50 Ca 0.06 -0.91 0.36 0.00 0.09 0.00 0.00 57.88 57.49 3ne1 h LEU 50 Cb 0.84 -0.25 -0.12 0.00 0.09 0.00 0.00 40.66 41.23 3ne1 h LEU 50 CO 0.07 1.61 0.77 0.00 0.09 0.00 0.00 178.44 180.98 3ne1 h ALA 51 N 0.16 2.51 0.14 1.53 0.00 -0.86 0.38 119.26 123.12 3ne1 h ALA 51 Ca -0.22 0.10 -0.30 0.00 0.00 0.00 0.00 54.91 54.49 3ne1 h ALA 51 Cb 1.99 0.14 0.03 0.00 0.00 0.00 0.00 17.79 19.94 3ne1 h ALA 51 CO 0.24 -1.05 -1.28 0.00 0.00 0.00 0.00 179.25 177.16 3ne1 h ALA 52 N 1.62 -0.01 -0.27 0.00 0.00 -1.28 -0.54 119.26 118.78 3ne1 h ALA 52 Ca 0.73 -0.79 -0.03 0.00 0.00 0.00 0.00 54.91 54.81 3ne1 h ALA 52 Cb 2.12 0.11 -0.01 0.00 0.00 0.00 0.00 17.79 20.01 3ne1 h ALA 52 CO -0.38 0.71 0.02 0.00 0.00 0.00 0.00 179.25 179.60 3ne1 h ARG 53 N 0.24 0.39 -0.10 0.00 3.08 -0.94 -0.65 114.38 116.41 3ne1 h ARG 53 Ca -0.19 -0.07 -0.00 0.00 0.07 0.00 0.00 59.98 59.79 3ne1 h ARG 53 Cb 1.95 -0.07 -0.00 0.00 0.08 0.00 0.00 29.97 31.93 3ne1 h ARG 53 CO 0.24 0.41 0.04 2.35 -1.07 0.00 0.00 179.97 181.94 3ne1 h TRP 54 N 0.38 0.14 -0.49 3.04 2.91 -0.19 -1.39 115.95 120.35 3ne1 h TRP 54 Ca 0.09 -0.01 0.00 0.00 1.13 0.00 0.00 58.89 60.11 3ne1 h TRP 54 Cb 0.23 -0.04 -0.02 0.00 -0.51 0.00 0.00 29.16 28.81 3ne1 h TRP 54 CO 0.01 0.22 0.33 0.00 -1.03 0.00 0.00 178.44 177.96 3ne1 h ALA 55 N 0.91 0.63 -0.71 2.65 0.00 -0.71 0.92 119.26 122.94 3ne1 h ALA 55 Ca 0.03 -0.03 0.14 0.00 0.00 0.00 0.00 54.91 55.05 3ne1 h ALA 55 Cb 0.13 -0.20 -0.13 0.00 0.00 0.00 0.00 17.79 17.59 3ne1 h ALA 55 CO -0.00 0.07 -0.17 0.00 0.00 0.00 0.00 179.25 179.15 3ne1 h ALA 56 N 1.18 0.48 -0.22 0.00 0.00 -0.81 -0.11 119.26 119.78 3ne1 h ALA 56 Ca 0.18 0.27 -0.07 0.00 0.00 0.00 0.00 54.91 55.30 3ne1 h ALA 56 Cb -0.08 0.53 -0.01 0.00 0.00 0.00 0.00 17.79 18.24 3ne1 h ALA 56 CO -0.04 -0.42 -0.13 -0.22 0.00 0.00 0.00 179.25 178.45 3ne1 h LYS 57 N 0.01 0.47 -0.77 0.00 3.64 -0.82 0.16 116.57 119.26 3ne1 h LYS 57 Ca 0.34 -0.22 0.09 0.00 -1.27 0.00 0.00 60.65 59.60 3ne1 h LYS 57 Cb 0.53 -0.01 -0.05 0.00 -0.41 0.00 0.00 32.23 32.29 3ne1 h LYS 57 CO -0.72 0.76 0.50 0.93 -2.27 0.00 0.00 179.45 178.66 3ne1 h GLU 58 N 0.18 0.70 0.16 1.90 4.39 -0.13 -1.49 114.58 120.27 3ne1 h GLU 58 Ca 0.05 -0.04 -0.26 0.00 0.34 0.00 0.00 59.36 59.45 3ne1 h GLU 58 Cb 0.63 -0.16 0.02 0.00 -0.10 0.00 0.00 28.75 29.14 3ne1 h GLU 58 CO 0.04 0.46 -1.22 0.00 -1.16 0.00 0.00 179.01 177.13 3ne1 h ALA 59 N 1.61 0.01 -0.88 3.43 0.00 -0.47 -2.35 119.26 120.61 3ne1 h ALA 59 Ca 0.35 -0.90 0.20 0.00 0.00 0.00 0.00 54.91 54.57 3ne1 h ALA 59 Cb 0.41 0.27 -0.06 0.00 0.00 0.00 0.00 17.79 18.42 3ne1 h ALA 59 CO -0.13 0.64 0.59 0.28 0.00 0.00 0.00 179.25 180.63 3ne1 h VAL 60 N -0.21 0.68 -0.07 0.00 2.07 -0.57 0.64 116.25 118.79 3ne1 h VAL 60 Ca -0.24 -0.12 -0.03 0.00 0.82 0.00 0.00 66.70 67.13 3ne1 h VAL 60 Cb 1.82 0.29 -0.00 0.00 -1.52 0.00 0.00 31.29 31.88 3ne1 h VAL 60 CO 0.15 0.06 -0.09 0.40 0.02 0.00 0.00 177.57 178.11 3ne1 h ILE 61 N 0.36 1.40 -0.32 4.57 2.04 -1.15 -2.31 117.51 122.08 3ne1 h ILE 61 Ca 0.45 -1.33 -0.07 0.00 1.00 0.00 0.00 64.86 64.91 3ne1 h ILE 61 Cb 1.19 2.13 -0.02 0.00 -0.74 0.00 0.00 36.82 39.38 3ne1 h ILE 61 CO -0.15 0.37 -0.11 0.11 0.00 0.00 0.00 178.15 178.37 3ne1 h LYS 62 N -0.29 0.55 -0.18 2.37 1.57 -1.08 0.93 116.57 120.45 3ne1 h LYS 62 Ca 0.01 -0.16 -0.11 0.00 -1.87 0.00 0.00 60.65 58.52 3ne1 h LYS 62 Cb 0.64 -0.06 -0.01 0.00 0.08 0.00 0.00 32.23 32.88 3ne1 h LYS 62 CO 0.02 0.65 -0.35 0.00 -0.57 0.00 0.00 179.45 179.20 3ne1 h ALA 63 N 1.38 1.07 0.01 3.86 0.00 -0.70 -2.52 119.26 122.37 3ne1 h ALA 63 Ca 0.09 -0.39 -0.00 0.00 0.00 0.00 0.00 54.91 54.62 3ne1 h ALA 63 Cb 0.49 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 18.18 3ne1 h ALA 63 CO 0.03 0.58 -0.00 2.35 0.00 0.00 0.00 179.25 182.20 3ne1 h TRP 64 N 0.31 -0.01 0.00 0.00 7.01 -0.80 -2.91 115.95 119.56 3ne1 h TRP 64 Ca 0.04 -0.00 0.00 0.00 2.11 0.00 0.00 58.89 61.04 3ne1 h TRP 64 Cb 0.77 0.00 0.00 0.00 -2.10 0.00 0.00 29.16 27.83 3ne1 h TRP 64 CO 0.02 0.80 0.00 -1.13 -2.79 0.00 0.00 178.44 175.34 3ne1 n SER 65 N -4.69 0.00 -1.12 2.65 3.41 0.25 -1.80 113.62 112.33 3ne1 n SER 65 Ca -0.09 -0.96 0.02 0.00 -0.26 0.00 0.00 58.87 57.58 3ne1 n SER 65 Cb 0.40 0.00 0.13 0.00 -0.26 0.00 0.00 64.21 64.48 3ne1 n SER 65 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3ne1 n GLY 66 N 0.01 4.08 3.44 5.00 0.00 -0.95 -4.96 105.19 111.81 3ne1 n GLY 66 Ca 0.02 -1.35 -0.23 0.00 0.00 0.00 0.00 46.02 44.46 3ne1 n GLY 66 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 3ne1 s SER 67 N -3.00 2.30 0.25 1.61 1.04 -0.74 -4.81 113.70 110.35 3ne1 s SER 67 Ca 0.38 -1.60 -0.05 0.00 0.48 0.00 0.00 55.95 55.15 3ne1 s SER 67 Cb 0.38 0.39 0.29 0.00 0.10 0.00 0.00 66.02 67.18 3ne1 s SER 67 CO -0.08 -0.88 1.92 0.08 0.98 0.00 0.00 173.24 175.25 3ne1 h ARG 68 N 1.98 1.28 -1.40 4.02 0.11 -1.84 -3.05 114.38 115.47 3ne1 h ARG 68 Ca -0.35 -0.08 -0.12 0.00 0.10 0.00 0.00 59.98 59.53 3ne1 h ARG 68 Cb 1.26 -0.29 -0.06 0.00 1.11 0.00 0.00 29.97 31.99 3ne1 h ARG 68 CO 0.56 0.84 0.15 1.97 0.10 0.00 0.00 179.97 183.60 3ne1 n PHE 69 N -4.41 0.63 1.81 4.08 1.16 -1.26 -3.48 117.46 115.99 3ne1 n PHE 69 Ca 0.13 -1.09 0.15 0.00 -1.87 0.00 0.00 57.45 54.77 3ne1 n PHE 69 Cb 0.05 -0.54 0.88 0.00 -1.61 0.00 0.00 39.48 38.26 3ne1 n PHE 69 CO 0.00 0.00 0.00 0.00 -1.87 0.00 0.00 176.76 174.89 3ne1 n ALA 70 N 0.60 2.60 -0.62 1.98 0.00 -1.15 -4.88 120.51 119.03 3ne1 n ALA 70 Ca 0.12 -0.18 -0.14 0.00 0.00 0.00 0.00 53.44 53.24 3ne1 n ALA 70 Cb 0.63 -1.49 -0.07 0.00 0.00 0.00 0.00 19.45 18.51 3ne1 n ALA 70 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3ne1 n GLN 71 N -1.06 0.00 0.00 0.00 10.64 -1.23 -4.60 117.38 121.13 3ne1 n GLN 71 Ca 0.21 0.00 0.00 0.00 -1.83 0.00 0.00 57.00 55.38 3ne1 n GLN 71 Cb 0.13 -0.55 0.00 0.00 -0.86 0.00 0.00 30.24 28.96 3ne1 n GLN 71 CO 0.00 0.00 0.00 0.54 -1.83 0.00 0.00 177.06 175.77 3ne1 n ARG 72 N 3.10 0.00 -2.49 2.61 5.12 -1.26 -4.65 116.66 119.09 3ne1 n ARG 72 Ca 0.28 0.02 0.00 0.00 -1.93 0.00 0.00 57.85 56.22 3ne1 n ARG 72 Cb 0.03 -0.06 0.00 0.00 -1.16 0.00 0.00 32.46 31.27 3ne1 n ARG 72 CO 0.00 0.00 0.00 -2.30 -1.93 0.00 0.00 177.63 173.40 3ne1 n PRO 73 N -0.27 -0.73 0.00 5.56 -0.02 -1.26 -4.69 135.00 133.59 3ne1 n PRO 73 Ca 0.00 -0.33 0.00 0.00 -2.02 0.00 0.00 63.50 61.15 3ne1 n PRO 73 Cb 0.00 0.60 0.00 0.00 -0.02 0.00 0.00 33.50 34.08 3ne1 n PRO 73 CO 0.00 0.00 0.00 1.33 1.98 0.00 0.00 175.50 178.81 3ne1 n VAL 74 N -0.64 0.00 -3.25 -1.45 0.24 -1.26 -4.13 118.33 107.83 3ne1 n VAL 74 Ca 0.00 0.00 -0.26 0.00 -2.04 0.00 0.00 64.34 62.04 3ne1 n VAL 74 Cb 0.00 0.00 -0.07 0.00 -1.47 0.00 0.00 33.84 32.30 3ne1 n VAL 74 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 3ne1 n LEU 75 N 0.00 3.19 0.00 1.34 -0.00 -1.26 -5.00 117.00 115.27 3ne1 n LEU 75 Ca 0.00 -5.36 0.06 0.00 -0.00 0.00 0.00 56.01 50.71 3ne1 n LEU 75 Cb 0.00 -0.34 0.29 0.00 -0.00 0.00 0.00 43.42 43.36 3ne1 n LEU 75 CO 0.00 2.15 0.64 -2.65 -0.00 0.00 0.00 177.39 177.53 3ne1 n PRO 76 N 0.62 0.15 -2.12 1.47 -0.02 -1.26 -4.78 135.00 129.06 3ne1 n PRO 76 Ca 0.29 0.19 -0.13 0.00 -2.02 0.00 0.00 63.50 61.82 3ne1 n PRO 76 Cb 0.44 -1.50 -0.02 0.00 -0.02 0.00 0.00 33.50 32.40 3ne1 n PRO 76 CO 0.00 0.00 0.00 0.39 1.98 0.00 0.00 175.50 177.87 3ne1 n GLU 77 N -1.30 -1.92 -0.00 -0.52 1.02 -1.26 -4.76 120.64 111.89 3ne1 n GLU 77 Ca 0.05 0.67 -0.17 0.00 -0.02 0.00 0.00 57.16 57.69 3ne1 n GLU 77 Cb 0.10 -5.16 -0.13 0.00 -0.02 0.00 0.00 31.44 26.23 3ne1 n GLU 77 CO 0.00 0.00 0.00 0.22 1.18 0.00 0.00 177.13 178.53 3ne1 h ASP 78 N 0.00 0.34 -0.92 1.62 1.82 -1.94 -3.25 116.42 114.09 3ne1 h ASP 78 Ca -0.29 -0.87 0.24 0.00 -0.39 0.00 0.00 57.03 55.72 3ne1 h ASP 78 Cb 1.11 -0.11 -0.05 0.00 0.68 0.00 0.00 39.33 40.96 3ne1 h ASP 78 CO 0.37 1.17 0.63 0.16 -1.61 0.00 0.00 179.24 179.97 3ne1 h ILE 79 N -0.44 0.59 0.00 2.25 -2.65 -1.90 0.23 117.51 115.59 3ne1 h ILE 79 Ca -0.07 -0.06 0.00 0.00 1.03 0.00 0.00 64.86 65.75 3ne1 h ILE 79 Cb 1.29 0.39 0.00 0.00 -2.05 0.00 0.00 36.82 36.45 3ne1 h ILE 79 CO 0.09 0.03 0.00 0.45 0.03 0.00 0.00 178.15 178.76 3ne1 h HIS 80 N 0.18 0.00 0.00 0.16 3.86 -1.90 -3.13 115.15 114.33 3ne1 h HIS 80 Ca 0.46 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.67 3ne1 h HIS 80 Cb 1.51 0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.98 3ne1 h HIS 80 CO -0.00 0.00 0.00 2.89 0.86 0.00 0.00 177.93 181.68 3ne1 n ARG 81 N -2.51 3.79 0.02 2.45 1.85 -0.72 -4.47 116.66 117.06 3ne1 n ARG 81 Ca 0.02 -0.04 0.11 0.00 -1.00 0.00 0.00 57.85 56.94 3ne1 n ARG 81 Cb 0.28 -0.37 0.47 0.00 -1.05 0.00 0.00 32.46 31.79 3ne1 n ARG 81 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 3ne1 n ASP 82 N -0.55 0.11 -4.23 2.89 10.43 0.73 -4.85 116.55 121.08 3ne1 n ASP 82 Ca 0.00 0.52 -0.30 0.00 2.57 0.00 0.00 54.79 57.58 3ne1 n ASP 82 Cb 0.01 -0.54 -0.16 0.00 1.84 0.00 0.00 41.12 42.26 3ne1 n ASP 82 CO 0.00 0.00 0.00 -0.63 -1.07 0.00 0.00 177.20 175.50 3ne1 s ILE 83 N -3.03 1.89 -0.06 0.53 1.09 -1.18 0.73 121.20 121.17 3ne1 s ILE 83 Ca 0.10 -0.97 -0.04 0.00 -1.10 0.00 0.00 60.65 58.64 3ne1 s ILE 83 Cb 0.14 -1.61 0.02 0.00 -1.06 0.00 0.00 42.46 39.95 3ne1 s ILE 83 CO 0.42 0.53 0.14 -0.70 -0.10 0.00 0.00 174.94 175.23 3ne1 s GLU 84 N -0.04 0.13 -0.29 2.79 2.12 -0.69 -4.89 118.70 117.84 3ne1 s GLU 84 Ca -0.06 0.27 -0.09 0.00 0.36 0.00 0.00 54.97 55.45 3ne1 s GLU 84 Cb -0.14 -0.03 -0.02 0.00 0.26 0.00 0.00 34.13 34.20 3ne1 s GLU 84 CO 0.04 -0.08 0.14 0.08 -0.54 0.00 0.00 175.26 174.90 3ne1 s VAL 85 N 0.55 4.66 0.16 3.70 1.01 -1.26 -0.14 120.40 129.07 3ne1 s VAL 85 Ca -0.04 -0.25 0.08 0.00 0.00 0.00 0.00 61.98 61.77 3ne1 s VAL 85 Cb -0.05 -3.30 -0.04 0.00 0.00 0.00 0.00 36.38 32.99 3ne1 s VAL 85 CO -0.03 0.17 -0.08 0.68 0.00 0.00 0.00 175.10 175.84 3ne1 s VAL 86 N 1.64 3.34 -0.90 2.92 -7.23 0.61 -4.95 120.40 115.84 3ne1 s VAL 86 Ca 0.06 -1.50 -0.18 0.00 -1.81 0.00 0.00 61.98 58.55 3ne1 s VAL 86 Cb -0.16 -2.63 0.14 0.00 0.56 0.00 0.00 36.38 34.29 3ne1 s VAL 86 CO 0.06 -0.04 1.06 -0.89 -0.31 0.00 0.00 175.10 174.98 3ne1 s THR 87 N -1.56 4.87 1.00 5.32 2.01 -1.26 0.32 115.64 126.35 3ne1 s THR 87 Ca 0.24 -1.70 -0.20 0.00 0.31 0.00 0.00 61.69 60.35 3ne1 s THR 87 Cb -0.10 -4.72 -0.12 0.00 0.01 0.00 0.00 72.50 67.58 3ne1 s THR 87 CO 0.15 -1.42 -0.81 -0.67 -0.69 0.00 0.00 174.62 171.18 3ne1 n ASP 88 N 6.13 -4.28 0.00 3.53 -0.08 0.31 -4.67 116.55 117.49 3ne1 n ASP 88 Ca 0.21 0.12 0.00 0.00 -1.51 0.00 0.00 54.79 53.61 3ne1 n ASP 88 Cb 0.49 -0.76 0.00 0.00 2.34 0.00 0.00 41.12 43.19 3ne1 n ASP 88 CO 0.00 0.00 0.00 0.80 0.12 0.00 0.00 177.20 178.12 3ne1 n MET 89 N 1.54 0.00 0.04 -0.67 1.56 -1.26 0.79 117.12 119.12 3ne1 n MET 89 Ca -0.01 0.70 0.12 0.00 -0.27 0.00 0.00 57.70 58.24 3ne1 n MET 89 Cb 0.62 -1.09 0.57 0.00 2.15 0.00 0.00 33.22 35.48 3ne1 n MET 89 CO 0.00 0.00 0.00 2.35 -0.73 0.00 0.00 175.97 177.59 3ne1 h TRP 90 N 0.00 0.22 0.00 1.12 7.01 -2.05 -3.44 115.95 118.82 3ne1 h TRP 90 Ca 0.00 0.01 0.00 0.00 2.11 0.00 0.00 58.89 61.01 3ne1 h TRP 90 Cb 0.00 -0.07 0.00 0.00 -2.10 0.00 0.00 29.16 26.99 3ne1 h TRP 90 CO -0.58 0.12 0.00 0.41 -2.79 0.00 0.00 178.44 175.60 3ne1 n GLY 91 N -1.55 1.32 3.79 2.65 0.00 0.24 -5.13 105.19 106.51 3ne1 n GLY 91 Ca 0.05 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.71 3ne1 n GLY 91 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 3ne1 s ARG 92 N 0.00 4.49 0.01 1.61 3.52 -1.25 -4.65 118.95 122.68 3ne1 s ARG 92 Ca 0.00 1.19 -0.30 0.00 -0.13 0.00 0.00 55.73 56.48 3ne1 s ARG 92 Cb 0.00 -2.86 -0.04 0.00 -1.56 0.00 0.00 34.95 30.49 3ne1 s ARG 92 CO 0.00 0.34 1.06 -1.25 -0.81 0.00 0.00 175.30 174.63 3ne1 s PRO 93 N -1.96 4.50 0.19 5.12 0.04 -1.26 0.11 135.00 141.75 3ne1 s PRO 93 Ca 0.47 1.53 0.06 0.00 0.04 0.00 0.00 61.00 63.10 3ne1 s PRO 93 Cb -0.18 -3.44 -0.05 0.00 0.04 0.00 0.00 34.50 30.87 3ne1 s PRO 93 CO 0.23 -0.15 -0.10 1.03 0.04 0.00 0.00 177.00 178.05 3ne1 s ARG 94 N 1.17 1.26 -0.09 4.56 0.52 0.15 -4.85 118.95 121.66 3ne1 s ARG 94 Ca 0.54 -1.57 -0.02 0.00 -0.52 0.00 0.00 55.73 54.16 3ne1 s ARG 94 Cb -0.23 -0.89 -0.03 0.00 0.52 0.00 0.00 34.95 34.31 3ne1 s ARG 94 CO 0.27 0.10 0.00 0.08 0.02 0.00 0.00 175.30 175.77 3ne1 s VAL 95 N -3.15 4.29 -0.16 3.52 1.01 -1.26 -0.28 120.40 124.36 3ne1 s VAL 95 Ca 0.22 -0.25 0.00 0.00 0.00 0.00 0.00 61.98 61.95 3ne1 s VAL 95 Cb 0.02 -2.81 -0.00 0.00 0.00 0.00 0.00 36.38 33.58 3ne1 s VAL 95 CO 0.05 0.59 -0.15 -0.13 0.00 0.00 0.00 175.10 175.47 3ne1 s ARG 96 N -0.77 3.20 -0.14 2.72 0.52 0.81 -4.94 118.95 120.35 3ne1 s ARG 96 Ca 0.12 -0.75 -0.02 0.00 -0.52 0.00 0.00 55.73 54.55 3ne1 s ARG 96 Cb -0.12 -2.64 -0.02 0.00 0.52 0.00 0.00 34.95 32.69 3ne1 s ARG 96 CO 0.02 -0.01 -0.07 -0.51 0.02 0.00 0.00 175.30 174.75 3ne1 s LEU 97 N 0.89 3.07 0.39 2.53 1.02 -1.26 -1.70 118.68 123.61 3ne1 s LEU 97 Ca -0.04 -0.19 0.05 0.00 0.02 0.00 0.00 54.13 53.97 3ne1 s LEU 97 Cb -0.15 -1.72 -0.06 0.00 0.02 0.00 0.00 46.19 44.27 3ne1 s LEU 97 CO -0.01 0.18 0.04 0.42 0.02 0.00 0.00 176.35 176.99 3ne1 s THR 98 N 0.31 1.52 0.00 5.49 -4.23 0.22 -4.65 115.64 114.30 3ne1 s THR 98 Ca -0.06 -2.00 0.00 0.00 -1.18 0.00 0.00 61.69 58.45 3ne1 s THR 98 Cb -0.15 -2.80 0.00 0.00 1.34 0.00 0.00 72.50 70.90 3ne1 s THR 98 CO 0.04 0.00 0.00 0.61 -0.54 0.00 0.00 174.62 174.73 3ne1 n GLY 99 N -0.89 1.32 0.48 3.99 0.00 -1.26 -3.28 105.19 105.55 3ne1 n GLY 99 Ca -0.05 -0.69 -0.17 0.00 0.00 0.00 0.00 46.02 45.11 3ne1 n GLY 99 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3ne1 h ALA 100 N -0.56 -1.00 -0.25 4.61 0.00 -1.94 -2.85 119.26 117.26 3ne1 h ALA 100 Ca 0.00 -0.12 -0.01 0.00 0.00 0.00 0.00 54.91 54.78 3ne1 h ALA 100 Cb 0.00 0.87 -0.01 0.00 0.00 0.00 0.00 17.79 18.65 3ne1 h ALA 100 CO 0.00 -1.13 0.09 0.82 0.00 0.00 0.00 179.25 179.03 3ne1 h ILE 101 N -0.78 1.11 -0.59 0.00 2.04 -1.87 0.21 117.51 117.64 3ne1 h ILE 101 Ca -0.01 -0.35 -0.07 0.00 1.00 0.00 0.00 64.86 65.43 3ne1 h ILE 101 Cb 0.77 0.82 -0.03 0.00 -0.74 0.00 0.00 36.82 37.65 3ne1 h ILE 101 CO -0.26 0.13 0.10 0.00 0.00 0.00 0.00 178.15 178.12 3ne1 h ALA 102 N 1.75 1.07 0.59 1.87 0.00 -1.49 0.12 119.26 123.18 3ne1 h ALA 102 Ca 0.09 -0.24 -0.03 0.00 0.00 0.00 0.00 54.91 54.73 3ne1 h ALA 102 Cb 0.09 -0.23 0.01 0.00 0.00 0.00 0.00 17.79 17.66 3ne1 h ALA 102 CO -0.01 0.60 -0.28 0.93 0.00 0.00 0.00 179.25 180.49 3ne1 h GLU 103 N 0.89 -0.77 -0.66 0.00 4.39 -0.45 -3.19 114.58 114.79 3ne1 h GLU 103 Ca 0.18 0.05 0.10 0.00 0.34 0.00 0.00 59.36 60.04 3ne1 h GLU 103 Cb 0.38 0.17 -0.08 0.00 -0.10 0.00 0.00 28.75 29.13 3ne1 h GLU 103 CO 0.01 -0.47 0.27 1.88 -1.16 0.00 0.00 179.01 179.54 3ne1 h TYR 104 N -0.92 0.47 -0.90 4.33 0.05 -1.00 -1.67 116.97 117.33 3ne1 h TYR 104 Ca -0.08 0.03 -0.47 0.00 0.05 0.00 0.00 58.73 58.26 3ne1 h TYR 104 Cb 0.65 -0.11 -0.18 0.00 1.01 0.00 0.00 36.73 38.10 3ne1 h TYR 104 CO -0.01 0.12 0.49 1.28 -1.05 0.00 0.00 178.16 178.99 3ne1 n LEU 105 N -4.97 6.66 0.15 3.88 4.77 0.00 -4.66 117.00 122.84 3ne1 n LEU 105 Ca 0.10 -3.86 -0.16 0.00 -0.03 0.00 0.00 56.01 52.07 3ne1 n LEU 105 Cb 0.30 -1.13 -0.09 0.00 -2.33 0.00 0.00 43.42 40.16 3ne1 n LEU 105 CO 0.22 1.52 0.52 0.00 -1.33 0.00 0.00 177.39 178.32 3ne1 h ALA 106 N 2.34 -1.02 -0.16 -1.18 0.00 -1.28 -1.98 119.26 115.97 3ne1 h ALA 106 Ca 0.39 -0.13 -0.07 0.00 0.00 0.00 0.00 54.91 55.11 3ne1 h ALA 106 Cb 0.75 0.83 -0.04 0.00 0.00 0.00 0.00 17.79 19.33 3ne1 h ALA 106 CO 0.94 -1.11 -0.18 -3.47 0.00 0.00 0.00 179.25 175.43 3ne1 n ASP 107 N -5.28 2.42 -4.95 0.00 4.64 -1.26 -4.97 116.55 107.15 3ne1 n ASP 107 Ca -0.09 -3.58 -0.25 0.00 -1.38 0.00 0.00 54.79 49.50 3ne1 n ASP 107 Cb 0.40 -0.55 -0.03 0.00 -1.04 0.00 0.00 41.12 39.90 3ne1 n ASP 107 CO 0.00 0.00 0.00 0.68 -0.82 0.00 0.00 177.20 177.06 3ne1 s VAL 108 N -3.12 5.27 -0.14 5.18 -7.23 -0.75 -3.81 120.40 115.81 3ne1 s VAL 108 Ca 0.40 -0.69 -0.04 0.00 -1.81 0.00 0.00 61.98 59.84 3ne1 s VAL 108 Cb 0.36 -3.78 -0.03 0.00 0.56 0.00 0.00 36.38 33.49 3ne1 s VAL 108 CO -0.00 -0.20 -0.01 -0.89 -0.31 0.00 0.00 175.10 173.68 3ne1 s THR 109 N -1.87 4.17 -0.15 5.32 2.01 -0.15 -4.91 115.64 120.07 3ne1 s THR 109 Ca 0.35 -0.27 -0.01 0.00 0.31 0.00 0.00 61.69 62.07 3ne1 s THR 109 Cb -0.10 -2.81 -0.01 0.00 0.01 0.00 0.00 72.50 69.58 3ne1 s THR 109 CO 0.29 0.52 -0.11 -0.63 -0.69 0.00 0.00 174.62 174.01 3ne1 s ILE 110 N -0.04 3.13 -0.13 1.82 1.09 -1.26 -1.27 121.20 124.54 3ne1 s ILE 110 Ca 0.03 -0.62 0.03 0.00 -1.10 0.00 0.00 60.65 58.99 3ne1 s ILE 110 Cb -0.13 -2.34 0.00 0.00 -1.06 0.00 0.00 42.46 38.94 3ne1 s ILE 110 CO 0.02 0.50 -0.22 -1.00 -0.10 0.00 0.00 174.94 174.15 3ne1 s HIS 111 N 0.62 2.64 0.19 3.97 3.76 0.10 -4.91 115.29 121.67 3ne1 s HIS 111 Ca -0.06 -1.20 0.07 0.00 -0.15 0.00 0.00 55.06 53.72 3ne1 s HIS 111 Cb -0.15 -1.78 -0.05 0.00 1.11 0.00 0.00 32.58 31.71 3ne1 s HIS 111 CO 0.03 -0.52 -0.14 0.14 -0.85 0.00 0.00 174.74 173.39 3ne1 s VAL 112 N 0.63 1.68 -0.03 -0.90 -7.23 -1.26 -0.70 120.40 112.59 3ne1 s VAL 112 Ca -0.11 -2.17 -0.12 0.00 -1.81 0.00 0.00 61.98 57.77 3ne1 s VAL 112 Cb -0.16 -2.00 0.02 0.00 0.56 0.00 0.00 36.38 34.80 3ne1 s VAL 112 CO 0.02 -0.59 0.26 -0.55 -0.31 0.00 0.00 175.10 173.94 3ne1 s SER 113 N -3.24 -0.17 0.12 4.85 0.15 -0.92 -4.92 113.70 109.58 3ne1 s SER 113 Ca 0.21 0.14 0.04 0.00 0.70 0.00 0.00 55.95 57.03 3ne1 s SER 113 Cb -0.01 0.35 -0.04 0.00 -1.71 0.00 0.00 66.02 64.62 3ne1 s SER 113 CO 0.06 -0.34 -0.09 -1.48 1.20 0.00 0.00 173.24 172.59 3ne1 s LEU 114 N -0.97 2.49 0.36 3.45 0.05 -1.26 -1.27 118.68 121.52 3ne1 s LEU 114 Ca -0.10 -0.95 -0.10 0.00 0.05 0.00 0.00 54.13 53.03 3ne1 s LEU 114 Cb -0.05 -0.27 0.03 0.00 -2.05 0.00 0.00 46.19 43.85 3ne1 s LEU 114 CO 0.03 -0.34 0.64 0.28 -0.55 0.00 0.00 176.35 176.40 3ne1 s THR 115 N -3.11 0.00 -0.30 5.48 -1.32 -0.50 -4.96 115.64 110.93 3ne1 s THR 115 Ca 0.12 -1.28 -0.15 0.00 -1.21 0.00 0.00 61.69 59.17 3ne1 s THR 115 Cb 0.01 -2.73 0.15 0.00 -1.51 0.00 0.00 72.50 68.43 3ne1 s THR 115 CO -0.01 0.00 0.95 -1.38 -2.21 0.00 0.00 174.62 171.97 3ne1 s HIS 116 N -2.74 -0.72 -0.17 9.09 -3.43 -1.26 -1.19 115.29 114.87 3ne1 s HIS 116 Ca 0.22 1.29 -0.06 0.00 -0.80 0.00 0.00 55.06 55.71 3ne1 s HIS 116 Cb -0.03 0.43 0.08 0.00 -1.43 0.00 0.00 32.58 31.63 3ne1 s HIS 116 CO 0.15 -0.36 0.36 -2.00 -2.00 0.00 0.00 174.74 170.90 3ne1 s GLU 117 N 2.18 0.27 4.10 -0.38 -6.30 -0.69 -4.97 118.70 112.91 3ne1 s GLU 117 Ca -0.05 0.92 0.00 0.00 -2.50 0.00 0.00 54.97 53.34 3ne1 s GLU 117 Cb -0.06 0.18 0.00 0.00 0.00 0.00 0.00 34.13 34.25 3ne1 s GLU 117 CO -0.17 -0.25 0.00 0.41 0.02 0.00 0.00 175.26 175.27 3ne1 n GLY 118 N 5.27 0.41 0.64 -1.50 0.00 -1.26 -1.88 105.19 106.87 3ne1 n GLY 118 Ca -0.09 -0.94 0.02 0.00 0.00 0.00 0.00 46.02 45.01 3ne1 n GLY 118 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 3ne1 n ASP 119 N 4.42 1.72 -3.79 1.61 10.43 -1.26 -4.89 116.55 124.78 3ne1 n ASP 119 Ca 0.00 -2.13 -0.14 0.00 2.57 0.00 0.00 54.79 55.09 3ne1 n ASP 119 Cb 0.00 -0.36 -0.15 0.00 1.84 0.00 0.00 41.12 42.45 3ne1 n ASP 119 CO 0.00 0.00 0.00 0.42 -1.07 0.00 0.00 177.20 176.55 3ne1 s THR 120 N -1.59 -0.04 0.28 -3.53 -4.23 -0.79 -1.69 115.64 104.05 3ne1 s THR 120 Ca 0.14 0.13 0.07 0.00 -1.18 0.00 0.00 61.69 60.85 3ne1 s THR 120 Cb 0.09 -0.12 -0.03 0.00 1.34 0.00 0.00 72.50 73.78 3ne1 s THR 120 CO 0.06 0.05 0.25 0.00 -0.54 0.00 0.00 174.62 174.45 3ne1 s ALA 121 N 0.72 3.72 0.04 3.99 0.00 -0.67 -1.70 121.76 127.87 3ne1 s ALA 121 Ca -0.06 -1.48 -0.27 0.00 0.00 0.00 0.00 51.96 50.16 3ne1 s ALA 121 Cb -0.08 -1.32 0.09 0.00 0.00 0.00 0.00 23.12 21.81 3ne1 s ALA 121 CO -0.03 0.16 0.78 0.00 0.00 0.00 0.00 175.76 176.68 3ne1 s ALA 122 N -2.18 -1.75 0.22 0.00 0.00 -0.33 -1.53 121.76 116.20 3ne1 s ALA 122 Ca 0.36 0.87 -0.22 0.00 0.00 0.00 0.00 51.96 52.97 3ne1 s ALA 122 Cb -0.07 0.50 0.04 0.00 0.00 0.00 0.00 23.12 23.59 3ne1 s ALA 122 CO 0.26 -0.68 0.68 0.00 0.00 0.00 0.00 175.76 176.02 3ne1 s ALA 123 N -3.13 -1.40 -0.15 0.00 0.00 -0.94 -1.40 121.76 114.73 3ne1 s ALA 123 Ca 0.02 0.06 -0.10 0.00 0.00 0.00 0.00 51.96 51.94 3ne1 s ALA 123 Cb -0.01 0.85 0.05 0.00 0.00 0.00 0.00 23.12 24.02 3ne1 s ALA 123 CO -0.09 -0.92 0.38 0.54 0.00 0.00 0.00 175.76 175.67 3ne1 s VAL 124 N -3.82 -0.02 0.29 0.00 0.11 -0.40 -2.32 120.40 114.24 3ne1 s VAL 124 Ca 0.07 0.07 0.09 0.00 -2.93 0.00 0.00 61.98 59.28 3ne1 s VAL 124 Cb -0.04 -0.56 -0.06 0.00 -1.53 0.00 0.00 36.38 34.20 3ne1 s VAL 124 CO -0.02 0.03 -0.12 0.00 -3.33 0.00 0.00 175.10 171.66 3ne1 s ALA 125 N 1.00 2.61 -0.06 1.54 0.00 -0.21 -2.16 121.76 124.49 3ne1 s ALA 125 Ca -0.06 -1.92 -0.03 0.00 0.00 0.00 0.00 51.96 49.94 3ne1 s ALA 125 Cb -0.07 -0.06 0.03 0.00 0.00 0.00 0.00 23.12 23.02 3ne1 s ALA 125 CO -0.08 0.10 0.13 0.42 0.00 0.00 0.00 175.76 176.33 3ne1 s ILE 126 N -2.73 -0.03 -0.25 0.00 1.09 0.12 -1.88 121.20 117.53 3ne1 s ILE 126 Ca 0.30 0.12 -0.09 0.00 -1.10 0.00 0.00 60.65 59.87 3ne1 s ILE 126 Cb 0.00 -0.21 -0.04 0.00 -1.06 0.00 0.00 42.46 41.15 3ne1 s ILE 126 CO 0.14 0.05 0.13 -0.76 -0.10 0.00 0.00 174.94 174.39 3ne1 s LEU 127 N 0.76 3.83 -0.16 2.97 1.02 0.99 -0.72 118.68 127.38 3ne1 s LEU 127 Ca -0.06 -0.03 -0.03 0.00 0.02 0.00 0.00 54.13 54.03 3ne1 s LEU 127 Cb -0.08 -2.03 -0.02 0.00 0.02 0.00 0.00 46.19 44.08 3ne1 s LEU 127 CO -0.04 0.02 -0.05 -1.61 0.02 0.00 0.00 176.35 174.69 3ne1 s GLU 128 N 1.34 3.62 0.34 1.70 2.02 -0.39 0.11 118.70 127.43 3ne1 s GLU 128 Ca 0.06 -0.55 -0.29 0.00 0.02 0.00 0.00 54.97 54.22 3ne1 s GLU 128 Cb -0.15 -2.89 -0.10 0.00 0.10 0.00 0.00 34.13 31.09 3ne1 s GLU 128 CO 0.06 0.21 1.32 0.00 0.02 0.00 0.00 175.26 176.87 3ne1 s ALA 129 N 0.43 3.50 -2.00 5.21 0.00 -1.26 -0.97 121.76 126.66 3ne1 s ALA 129 Ca -0.05 1.28 0.09 0.00 0.00 0.00 0.00 51.96 53.29 3ne1 s ALA 129 Cb -0.14 -3.49 0.56 0.00 0.00 0.00 0.00 23.12 20.05 3ne1 s ALA 129 CO 0.03 -0.67 1.00 -0.35 0.00 0.00 0.00 175.76 175.78