#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ne1 s ILE 3 N 0.00 4.93 0.29 -0.61 1.01 -1.26 0.69 121.20 126.25 3ne1 s ILE 3 Ca 0.00 -0.18 0.04 0.00 0.00 0.00 0.00 60.65 60.51 3ne1 s ILE 3 Cb 0.00 -4.17 0.06 0.00 0.01 0.00 0.00 42.46 38.36 3ne1 s ILE 3 CO 0.00 -0.58 1.72 0.58 0.00 0.00 0.00 174.94 176.66 3ne1 h VAL 4 N 5.82 1.28 -1.87 2.92 2.07 -0.95 -3.48 116.25 122.04 3ne1 h VAL 4 Ca -0.26 -1.34 0.14 0.00 0.82 0.00 0.00 66.70 66.05 3ne1 h VAL 4 Cb 1.10 1.48 -0.18 0.00 -1.52 0.00 0.00 31.29 32.17 3ne1 h VAL 4 CO 0.87 0.41 0.60 -0.83 0.02 0.00 0.00 177.57 178.64 3ne1 s GLY 5 N -4.10 -0.36 0.02 2.17 0.00 -1.12 -4.49 107.32 99.44 3ne1 s GLY 5 Ca -0.06 1.47 -0.02 0.00 0.00 0.00 0.00 44.72 46.11 3ne1 s GLY 5 CO 0.78 0.58 0.01 0.14 0.00 0.00 0.00 173.10 174.62 3ne1 s VAL 6 N -2.38 0.12 0.04 1.40 1.01 -1.26 -0.73 120.40 118.60 3ne1 s VAL 6 Ca 0.04 -0.97 0.01 0.00 0.00 0.00 0.00 61.98 61.06 3ne1 s VAL 6 Cb -0.01 -0.48 -0.03 0.00 0.00 0.00 0.00 36.38 35.87 3ne1 s VAL 6 CO -0.05 -0.54 -0.05 -0.83 0.00 0.00 0.00 175.10 173.63 3ne1 s GLY 7 N -1.65 0.42 -0.03 4.51 0.00 -0.35 -3.82 107.32 106.39 3ne1 s GLY 7 Ca -0.12 -0.79 -0.01 0.00 0.00 0.00 0.00 44.72 43.80 3ne1 s GLY 7 CO -0.02 -0.86 0.06 -1.50 0.00 0.00 0.00 173.10 170.79 3ne1 s ILE 8 N -1.82 -0.06 0.02 0.90 -1.16 -1.26 -1.46 121.20 116.36 3ne1 s ILE 8 Ca -0.09 0.21 0.02 0.00 -0.51 0.00 0.00 60.65 60.27 3ne1 s ILE 8 Cb -0.07 -0.13 -0.02 0.00 0.61 0.00 0.00 42.46 42.86 3ne1 s ILE 8 CO -0.01 0.08 -0.06 -0.62 -2.81 0.00 0.00 174.94 171.52 3ne1 s ASP 9 N 1.09 0.70 0.13 4.50 3.68 -0.11 -4.81 116.67 121.85 3ne1 s ASP 9 Ca -0.09 -0.35 0.10 0.00 2.13 0.00 0.00 52.55 54.34 3ne1 s ASP 9 Cb -0.12 -0.00 -0.04 0.00 -1.45 0.00 0.00 42.92 41.30 3ne1 s ASP 9 CO -0.04 -0.10 -0.21 -0.76 0.13 0.00 0.00 175.17 174.19 3ne1 s LEU 10 N -0.96 2.58 -0.09 -1.34 1.02 -1.26 -2.58 118.68 116.05 3ne1 s LEU 10 Ca -0.05 -0.65 -0.04 0.00 0.02 0.00 0.00 54.13 53.41 3ne1 s LEU 10 Cb -0.07 -1.41 0.05 0.00 0.02 0.00 0.00 46.19 44.78 3ne1 s LEU 10 CO 0.00 0.17 0.18 -0.69 0.02 0.00 0.00 176.35 176.02 3ne1 s VAL 11 N -1.22 -0.17 -0.09 -1.59 1.01 0.52 -4.97 120.40 113.89 3ne1 s VAL 11 Ca 0.18 0.26 -0.30 0.00 0.00 0.00 0.00 61.98 62.12 3ne1 s VAL 11 Cb -0.10 -0.30 -0.03 0.00 0.00 0.00 0.00 36.38 35.95 3ne1 s VAL 11 CO 0.09 0.11 1.25 -0.55 0.00 0.00 0.00 175.10 176.00 3ne1 s SER 12 N 1.77 6.98 0.13 3.32 0.15 -1.26 -1.15 113.70 123.64 3ne1 s SER 12 Ca -0.03 1.81 -0.12 0.00 0.70 0.00 0.00 55.95 58.31 3ne1 s SER 12 Cb -0.12 -2.55 -0.07 0.00 -1.71 0.00 0.00 66.02 61.58 3ne1 s SER 12 CO -0.06 -0.67 1.44 0.40 1.20 0.00 0.00 173.24 175.55 3ne1 h ILE 13 N 5.19 1.28 -0.55 6.45 5.03 -1.13 -0.23 117.51 133.54 3ne1 h ILE 13 Ca -0.32 -1.61 -0.09 0.00 -0.12 0.00 0.00 64.86 62.72 3ne1 h ILE 13 Cb 1.14 1.49 -0.02 0.00 -3.03 0.00 0.00 36.82 36.41 3ne1 h ILE 13 CO 0.92 0.53 -0.02 -0.65 -0.68 0.00 0.00 178.15 178.25 3ne1 h PRO 14 N 0.69 0.99 -0.16 2.37 0.11 -1.90 -0.99 132.00 133.12 3ne1 h PRO 14 Ca 0.04 -0.33 -0.13 0.00 0.11 0.00 0.00 66.00 65.70 3ne1 h PRO 14 Cb 1.03 -0.08 -0.01 0.00 0.11 0.00 0.00 31.00 32.05 3ne1 h PRO 14 CO 0.10 1.00 -0.45 -0.44 -0.21 0.00 0.00 178.00 178.00 3ne1 h ASP 15 N 0.87 0.41 -0.28 -2.05 3.32 -1.86 -1.70 116.42 115.12 3ne1 h ASP 15 Ca 0.15 -0.19 -0.13 0.00 0.02 0.00 0.00 57.03 56.88 3ne1 h ASP 15 Cb 0.57 -0.11 -0.01 0.00 0.22 0.00 0.00 39.33 39.99 3ne1 h ASP 15 CO 0.03 0.80 -0.30 0.15 -1.72 0.00 0.00 179.24 178.21 3ne1 h PHE 16 N 0.31 0.93 -0.41 4.55 3.04 -0.93 -2.90 116.94 121.53 3ne1 h PHE 16 Ca 0.02 -0.24 -0.11 0.00 3.98 0.00 0.00 57.97 61.62 3ne1 h PHE 16 Cb 0.91 -0.21 -0.01 0.00 2.56 0.00 0.00 35.95 39.20 3ne1 h PHE 16 CO 0.03 1.00 -0.20 0.00 -2.02 0.00 0.00 178.31 177.11 3ne1 h ALA 17 N 0.98 0.87 0.00 2.41 0.00 -0.72 0.75 119.26 123.56 3ne1 h ALA 17 Ca 0.08 -0.36 -0.03 0.00 0.00 0.00 0.00 54.91 54.59 3ne1 h ALA 17 Cb 0.84 -0.16 -0.00 0.00 0.00 0.00 0.00 17.79 18.46 3ne1 h ALA 17 CO 0.07 0.63 -0.17 0.93 0.00 0.00 0.00 179.25 180.72 3ne1 h GLU 18 N 0.71 0.00 0.00 0.00 3.07 -1.13 -3.30 114.58 113.92 3ne1 h GLU 18 Ca 0.10 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.96 3ne1 h GLU 18 Cb 0.72 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.63 3ne1 h GLU 18 CO 0.06 0.17 0.00 0.00 -1.40 0.00 0.00 179.01 177.83 3ne1 n GLN 19 N -3.84 -0.49 0.05 2.33 10.64 -0.92 -4.75 117.38 120.40 3ne1 n GLN 19 Ca -0.02 -0.45 -0.02 0.00 -1.83 0.00 0.00 57.00 54.67 3ne1 n GLN 19 Cb 0.26 -0.95 0.23 0.00 -0.86 0.00 0.00 30.24 28.92 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 0.03 1.26 -3.77 -0.39 3.04 -0.94 -3.36 116.25 112.12 3ne1 h VAL 20 Ca 0.00 -1.25 -0.79 0.00 -1.01 0.00 0.00 66.70 63.65 3ne1 h VAL 20 Cb 0.01 1.40 -0.27 0.00 -2.01 0.00 0.00 31.29 30.43 3ne1 h VAL 20 CO 0.00 0.39 0.15 -0.62 -1.01 0.00 0.00 177.57 176.48 3ne1 s ASP 21 N -6.83 6.81 -0.29 3.17 3.68 -1.26 -4.62 116.67 117.32 3ne1 s ASP 21 Ca -0.06 -2.87 0.05 0.00 2.13 0.00 0.00 52.55 51.79 3ne1 s ASP 21 Cb 0.14 -2.20 0.20 0.00 -1.45 0.00 0.00 42.92 39.61 3ne1 s ASP 21 CO 0.78 -0.51 0.58 -1.10 0.13 0.00 0.00 175.17 175.05 3ne1 s GLN 22 N -0.12 0.55 -0.71 4.34 -0.21 -1.26 -5.08 119.66 117.18 3ne1 s GLN 22 Ca 0.20 0.60 -0.34 0.00 0.02 0.00 0.00 55.36 55.84 3ne1 s GLN 22 Cb -0.10 0.26 -0.18 0.00 1.00 0.00 0.00 33.01 33.99 3ne1 s GLN 22 CO -0.09 -0.98 2.45 -2.30 -2.12 0.00 0.00 175.29 172.25 3ne1 n PRO 23 N 5.42 0.31 0.00 2.91 -0.02 -1.26 -2.94 135.00 139.42 3ne1 n PRO 23 Ca 0.04 0.05 0.00 0.00 -2.02 0.00 0.00 63.50 61.56 3ne1 n PRO 23 Cb 0.53 -1.91 0.00 0.00 -0.02 0.00 0.00 33.50 32.10 3ne1 n PRO 23 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3ne1 n GLY 24 N 6.68 0.96 3.92 -1.23 0.00 -1.26 -5.12 105.19 109.15 3ne1 n GLY 24 Ca 0.56 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 46.36 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 -1.74 2.34 -0.36 2.61 -4.23 -1.15 -4.99 115.64 108.13 3ne1 s THR 25 Ca 0.00 -1.29 0.23 0.00 -1.18 0.00 0.00 61.69 59.45 3ne1 s THR 25 Cb 0.00 -2.64 0.24 0.00 1.34 0.00 0.00 72.50 71.45 3ne1 s THR 25 CO 0.00 0.00 1.71 1.33 -0.54 0.00 0.00 174.62 177.12 3ne1 n VAL 26 N -1.75 0.88 0.01 2.29 0.24 -1.26 -1.59 118.33 117.15 3ne1 n VAL 26 Ca 0.05 0.40 -0.13 0.00 -2.04 0.00 0.00 64.34 62.62 3ne1 n VAL 26 Cb 0.62 -1.36 -0.10 0.00 -1.47 0.00 0.00 33.84 31.53 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 -0.06 -0.80 6.34 0.04 -1.92 -2.85 116.94 117.69 3ne1 h PHE 27 Ca 0.00 -0.00 0.23 0.00 2.80 0.00 0.00 57.97 61.00 3ne1 h PHE 27 Cb 0.25 0.02 -0.03 0.00 2.20 0.00 0.00 35.95 38.38 3ne1 h PHE 27 CO 0.00 0.41 0.70 0.00 -0.60 0.00 0.00 178.31 178.82 3ne1 h ALA 28 N 0.37 2.65 -0.19 2.45 0.00 -1.55 0.25 119.26 123.24 3ne1 h ALA 28 Ca -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 54.88 3ne1 h ALA 28 Cb 0.49 0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.34 3ne1 h ALA 28 CO 0.01 -1.11 0.00 0.39 0.00 0.00 0.00 179.25 178.54 3ne1 n GLU 29 N -3.89 1.86 0.00 0.00 -0.58 -1.08 -4.41 120.64 112.55 3ne1 n GLU 29 Ca 0.17 -1.30 0.00 0.00 -0.42 0.00 0.00 57.16 55.61 3ne1 n GLU 29 Cb 0.98 -1.42 0.00 0.00 -0.57 0.00 0.00 31.44 30.43 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 0.53 0.00 -4.21 2.62 5.66 -0.26 -4.55 114.28 114.06 3ne1 n THR 30 Ca 0.17 0.00 -0.29 0.00 -3.05 0.00 0.00 64.05 60.88 3ne1 n THR 30 Cb 0.38 0.00 -0.09 0.00 -1.55 0.00 0.00 70.33 69.07 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 -0.77 2.80 0.43 1.09 0.08 0.72 -5.04 117.98 117.29 3ne1 s PHE 31 Ca 0.00 -0.13 -0.24 0.00 0.12 0.00 0.00 56.93 56.68 3ne1 s PHE 31 Cb 0.00 -1.42 -0.08 0.00 -0.57 0.00 0.00 43.02 40.95 3ne1 s PHE 31 CO 0.00 0.47 1.16 0.99 -0.10 0.00 0.00 175.22 177.74 3ne1 s THR 32 N -1.40 3.15 0.42 0.64 2.01 -1.26 -4.61 115.64 114.59 3ne1 s THR 32 Ca 0.24 0.90 0.14 0.00 0.31 0.00 0.00 61.69 63.28 3ne1 s THR 32 Cb -0.11 -3.48 0.34 0.00 0.01 0.00 0.00 72.50 69.27 3ne1 s THR 32 CO 0.16 0.03 1.93 -0.65 -0.69 0.00 0.00 174.62 175.40 3ne1 h PRO 33 N 2.30 0.44 0.18 4.92 0.11 -1.97 0.26 132.00 138.24 3ne1 h PRO 33 Ca -0.49 -0.03 -0.29 0.00 0.11 0.00 0.00 66.00 65.30 3ne1 h PRO 33 Cb 1.24 -0.10 0.02 0.00 0.11 0.00 0.00 31.00 32.27 3ne1 h PRO 33 CO 0.61 0.29 -1.37 0.78 -0.21 0.00 0.00 178.00 178.10 3ne1 h GLY 34 N 0.45 0.45 0.32 -0.55 0.00 -1.98 -1.46 103.07 100.30 3ne1 h GLY 34 Ca 0.35 -1.14 0.10 0.00 0.00 0.00 0.00 47.33 46.64 3ne1 h GLY 34 CO -0.11 1.00 0.18 0.83 0.00 0.00 0.00 176.54 178.44 3ne1 h GLU 35 N -0.08 0.33 -0.25 4.80 5.08 -1.72 0.67 114.58 123.41 3ne1 h GLU 35 Ca -0.26 -0.02 -0.05 0.00 -1.00 0.00 0.00 59.36 58.03 3ne1 h GLU 35 Cb 1.94 -0.08 -0.01 0.00 0.50 0.00 0.00 28.75 31.10 3ne1 h GLU 35 CO 0.18 0.22 -0.07 0.00 -1.00 0.00 0.00 179.01 178.34 3ne1 h ARG 36 N 0.34 0.39 -0.07 2.33 3.08 -0.43 -1.11 114.38 118.90 3ne1 h ARG 36 Ca 0.30 -0.09 -0.11 0.00 0.07 0.00 0.00 59.98 60.15 3ne1 h ARG 36 Cb 0.40 -0.06 0.01 0.00 0.08 0.00 0.00 29.97 30.41 3ne1 h ARG 36 CO -0.34 0.47 -0.39 -0.09 -1.07 0.00 0.00 179.97 178.55 3ne1 h ARG 37 N 0.37 0.40 0.00 0.04 9.65 -1.03 -2.30 114.38 121.51 3ne1 h ARG 37 Ca 0.08 -0.33 -0.08 0.00 -1.10 0.00 0.00 59.98 58.55 3ne1 h ARG 37 Cb 0.36 0.07 -0.01 0.00 -1.39 0.00 0.00 29.97 28.99 3ne1 h ARG 37 CO 0.02 0.97 -0.39 -0.44 2.80 0.00 0.00 179.97 182.92 3ne1 h ASP 38 N -0.07 0.00 1.25 -3.80 3.32 -0.59 -2.94 116.42 113.60 3ne1 h ASP 38 Ca -0.03 0.00 -0.03 0.00 0.02 0.00 0.00 57.03 56.99 3ne1 h ASP 38 Cb 1.05 0.00 -0.00 0.00 0.22 0.00 0.00 39.33 40.60 3ne1 h ASP 38 CO 0.08 0.39 -0.13 0.00 -1.72 0.00 0.00 179.24 177.86 3ne1 h ALA 39 N 1.61 0.97 -0.54 3.45 0.00 -1.20 -3.10 119.26 120.45 3ne1 h ALA 39 Ca -0.00 -0.12 0.16 0.00 0.00 0.00 0.00 54.91 54.94 3ne1 h ALA 39 Cb 0.80 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.55 3ne1 h ALA 39 CO 0.05 0.17 0.68 0.77 0.00 0.00 0.00 179.25 180.92 3ne1 h SER 40 N 0.00 0.00 -3.57 0.00 0.02 -1.22 -3.38 113.55 105.40 3ne1 h SER 40 Ca -0.00 0.00 -0.67 0.00 -0.84 0.00 0.00 61.79 60.28 3ne1 h SER 40 Cb 0.80 0.00 -0.17 0.00 0.14 0.00 0.00 62.40 63.17 3ne1 h SER 40 CO 0.02 0.00 -0.06 -0.62 -1.14 0.00 0.00 176.83 175.02 3ne1 s ASP 41 N -4.57 6.26 0.30 3.07 3.68 -1.17 -4.60 116.67 119.63 3ne1 s ASP 41 Ca -0.04 -0.43 0.25 0.00 2.13 0.00 0.00 52.55 54.47 3ne1 s ASP 41 Cb 0.14 -2.26 1.00 0.00 -1.45 0.00 0.00 42.92 40.34 3ne1 s ASP 41 CO 0.48 -0.63 1.76 0.07 0.13 0.00 0.00 175.17 176.98 3ne1 h LYS 42 N 8.73 0.00 0.00 4.34 5.09 -1.90 -2.96 116.57 129.86 3ne1 h LYS 42 Ca -0.26 0.00 0.00 0.00 0.09 0.00 0.00 60.65 60.48 3ne1 h LYS 42 Cb 1.11 0.00 0.00 0.00 0.10 0.00 0.00 32.23 33.44 3ne1 h LYS 42 CO 0.82 0.00 -0.70 -1.13 -2.09 0.00 0.00 179.45 176.35 3ne1 n SER 43 N -2.38 0.61 -4.82 7.07 3.41 -1.26 -4.74 113.62 111.52 3ne1 n SER 43 Ca 0.02 -0.26 -0.36 0.00 -0.26 0.00 0.00 58.87 58.02 3ne1 n SER 43 Cb 0.27 0.44 -0.06 0.00 -0.26 0.00 0.00 64.21 64.61 3ne1 n SER 43 CO 0.00 0.00 0.00 -0.94 -0.16 0.00 0.00 175.04 173.94 3ne1 s SER 44 N -3.42 7.06 0.61 4.04 1.04 -1.12 -4.96 113.70 116.95 3ne1 s SER 44 Ca 0.08 1.42 0.30 0.00 0.48 0.00 0.00 55.95 58.23 3ne1 s SER 44 Cb 0.16 -2.42 1.63 0.00 0.10 0.00 0.00 66.02 65.49 3ne1 s SER 44 CO 0.75 0.02 2.01 0.77 0.98 0.00 0.00 173.24 177.76 3ne1 h SER 45 N 3.38 0.00 -0.17 7.02 4.64 -1.91 -1.16 113.55 125.34 3ne1 h SER 45 Ca -0.48 0.00 0.03 0.00 -0.47 0.00 0.00 61.79 60.87 3ne1 h SER 45 Cb 1.19 0.00 -0.03 0.00 -0.31 0.00 0.00 62.40 63.25 3ne1 h SER 45 CO 0.65 0.00 -0.02 0.00 -0.87 0.00 0.00 176.83 176.59 3ne1 h ALA 46 N 1.58 0.13 0.03 5.18 0.00 -1.89 -0.11 119.26 124.19 3ne1 h ALA 46 Ca 0.11 0.06 -0.00 0.00 0.00 0.00 0.00 54.91 55.07 3ne1 h ALA 46 Cb 0.73 0.11 0.00 0.00 0.00 0.00 0.00 17.79 18.63 3ne1 h ALA 46 CO -0.00 -0.46 -0.02 0.00 0.00 0.00 0.00 179.25 178.77 3ne1 h ALA 47 N 1.16 -0.05 -0.90 0.00 0.00 -1.46 -0.26 119.26 117.76 3ne1 h ALA 47 Ca 0.08 -0.17 0.08 0.00 0.00 0.00 0.00 54.91 54.90 3ne1 h ALA 47 Cb 0.11 0.02 -0.07 0.00 0.00 0.00 0.00 17.79 17.85 3ne1 h ALA 47 CO -0.16 -0.35 0.55 0.00 0.00 0.00 0.00 179.25 179.29 3ne1 h ARG 48 N -0.39 0.93 -0.19 0.00 3.08 -0.96 -2.01 114.38 114.84 3ne1 h ARG 48 Ca -0.00 -0.06 -0.11 0.00 0.07 0.00 0.00 59.98 59.88 3ne1 h ARG 48 Cb 0.36 -0.21 -0.01 0.00 0.08 0.00 0.00 29.97 30.19 3ne1 h ARG 48 CO 0.01 0.61 -0.35 0.45 -1.07 0.00 0.00 179.97 179.63 3ne1 h HIS 49 N 0.95 0.45 0.00 3.04 3.86 -0.93 -3.07 115.15 119.45 3ne1 h HIS 49 Ca 0.41 -0.11 -0.09 0.00 -1.16 0.00 0.00 60.37 59.42 3ne1 h HIS 49 Cb 0.28 -0.10 -0.02 0.00 1.06 0.00 0.00 27.41 28.63 3ne1 h HIS 49 CO -0.03 0.69 -1.01 -0.07 0.86 0.00 0.00 177.93 178.38 3ne1 h LEU 50 N 0.34 0.00 -0.45 2.43 -0.00 -0.53 -3.06 115.31 114.04 3ne1 h LEU 50 Ca 0.04 0.00 -0.02 0.00 -0.00 0.00 0.00 57.88 57.90 3ne1 h LEU 50 Cb 0.77 0.00 -0.02 0.00 -0.00 0.00 0.00 40.66 41.41 3ne1 h LEU 50 CO 0.06 0.35 0.22 0.00 -0.00 0.00 0.00 178.44 179.06 3ne1 h ALA 51 N 1.65 0.58 -0.70 1.53 0.00 -1.43 -1.32 119.26 119.57 3ne1 h ALA 51 Ca -0.07 -0.11 -0.03 0.00 0.00 0.00 0.00 54.91 54.70 3ne1 h ALA 51 Cb 1.33 -0.18 -0.03 0.00 0.00 0.00 0.00 17.79 18.91 3ne1 h ALA 51 CO 0.03 0.14 0.33 0.00 0.00 0.00 0.00 179.25 179.74 3ne1 h ALA 52 N 1.06 0.90 -0.42 0.00 0.00 -1.48 -0.08 119.26 119.24 3ne1 h ALA 52 Ca 0.15 -0.15 -0.07 0.00 0.00 0.00 0.00 54.91 54.85 3ne1 h ALA 52 Cb 0.11 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 17.61 3ne1 h ALA 52 CO -0.02 0.47 -0.02 0.00 0.00 0.00 0.00 179.25 179.68 3ne1 h ARG 53 N 0.98 0.69 -0.17 0.00 3.08 -1.51 0.17 114.38 117.61 3ne1 h ARG 53 Ca 0.24 -0.18 -0.09 0.00 0.07 0.00 0.00 59.98 60.01 3ne1 h ARG 53 Cb 0.13 -0.08 -0.00 0.00 0.08 0.00 0.00 29.97 30.10 3ne1 h ARG 53 CO -0.03 0.72 -0.25 2.35 -1.07 0.00 0.00 179.97 181.69 3ne1 h TRP 54 N 0.65 0.59 -0.65 3.04 2.91 -0.69 -2.44 115.95 119.35 3ne1 h TRP 54 Ca 0.13 -0.20 0.14 0.00 1.13 0.00 0.00 58.89 60.09 3ne1 h TRP 54 Cb 0.44 -0.11 -0.11 0.00 -0.51 0.00 0.00 29.16 28.86 3ne1 h TRP 54 CO 0.02 0.89 -0.00 0.00 -1.03 0.00 0.00 178.44 178.32 3ne1 h ALA 55 N 0.59 0.64 -0.27 2.65 0.00 -0.70 0.14 119.26 122.31 3ne1 h ALA 55 Ca 0.02 0.20 0.06 0.00 0.00 0.00 0.00 54.91 55.19 3ne1 h ALA 55 Cb 0.83 0.35 -0.06 0.00 0.00 0.00 0.00 17.79 18.91 3ne1 h ALA 55 CO 0.06 -0.40 -0.15 0.00 0.00 0.00 0.00 179.25 178.76 3ne1 h ALA 56 N 1.60 0.06 -0.33 0.00 0.00 -0.53 0.11 119.26 120.18 3ne1 h ALA 56 Ca 0.34 0.10 0.06 0.00 0.00 0.00 0.00 54.91 55.41 3ne1 h ALA 56 Cb 0.57 0.35 -0.08 0.00 0.00 0.00 0.00 17.79 18.63 3ne1 h ALA 56 CO -0.57 -0.55 -0.47 -0.22 0.00 0.00 0.00 179.25 177.44 3ne1 h LYS 57 N -0.12 -0.39 -0.67 0.00 3.64 -0.84 0.62 116.57 118.81 3ne1 h LYS 57 Ca 0.15 0.03 0.06 0.00 -1.27 0.00 0.00 60.65 59.61 3ne1 h LYS 57 Cb 0.34 0.09 -0.06 0.00 -0.41 0.00 0.00 32.23 32.20 3ne1 h LYS 57 CO -0.35 -0.26 0.37 0.93 -2.27 0.00 0.00 179.45 177.87 3ne1 h GLU 58 N -0.41 0.66 -0.93 1.90 4.39 -0.66 -0.42 114.58 119.12 3ne1 h GLU 58 Ca 0.10 -0.04 0.09 0.00 0.34 0.00 0.00 59.36 59.85 3ne1 h GLU 58 Cb 0.61 -0.15 -0.07 0.00 -0.10 0.00 0.00 28.75 29.04 3ne1 h GLU 58 CO -0.53 0.44 0.60 0.00 -1.16 0.00 0.00 179.01 178.35 3ne1 h ALA 59 N 1.35 1.56 -0.22 3.43 0.00 -0.57 -0.89 119.26 123.93 3ne1 h ALA 59 Ca 0.30 -0.01 -0.08 0.00 0.00 0.00 0.00 54.91 55.13 3ne1 h ALA 59 Cb 0.19 -0.23 -0.00 0.00 0.00 0.00 0.00 17.79 17.75 3ne1 h ALA 59 CO -0.19 0.26 -0.17 0.28 0.00 0.00 0.00 179.25 179.44 3ne1 h VAL 60 N 0.98 1.32 0.08 0.00 2.07 0.69 -2.09 116.25 119.30 3ne1 h VAL 60 Ca 0.43 -1.30 0.02 0.00 0.82 0.00 0.00 66.70 66.67 3ne1 h VAL 60 Cb 0.34 1.69 -0.05 0.00 -1.52 0.00 0.00 31.29 31.75 3ne1 h VAL 60 CO -0.18 0.40 -0.52 0.40 0.02 0.00 0.00 177.57 177.68 3ne1 h ILE 61 N 0.19 0.02 -0.46 4.57 2.04 -0.20 -1.62 117.51 122.05 3ne1 h ILE 61 Ca 0.04 0.00 0.09 0.00 1.00 0.00 0.00 64.86 65.99 3ne1 h ILE 61 Cb 0.69 0.02 -0.08 0.00 -0.74 0.00 0.00 36.82 36.72 3ne1 h ILE 61 CO 0.04 0.00 -0.03 0.11 0.00 0.00 0.00 178.15 178.27 3ne1 h LYS 62 N -0.72 0.08 0.23 2.37 1.57 -1.25 -0.52 116.57 118.32 3ne1 h LYS 62 Ca 0.00 -0.00 0.01 0.00 -1.87 0.00 0.00 60.65 58.79 3ne1 h LYS 62 Cb 0.74 -0.02 -0.03 0.00 0.08 0.00 0.00 32.23 33.00 3ne1 h LYS 62 CO -0.31 0.05 -0.37 0.00 -0.57 0.00 0.00 179.45 178.25 3ne1 h ALA 63 N 1.42 -0.72 -0.18 3.86 0.00 -1.01 -1.66 119.26 120.97 3ne1 h ALA 63 Ca 0.23 -0.09 0.00 0.00 0.00 0.00 0.00 54.91 55.05 3ne1 h ALA 63 Cb 0.34 0.59 -0.01 0.00 0.00 0.00 0.00 17.79 18.71 3ne1 h ALA 63 CO -0.41 -0.96 0.11 2.35 0.00 0.00 0.00 179.25 180.35 3ne1 h TRP 64 N -0.68 0.23 -0.03 0.00 7.01 -0.48 -2.97 115.95 119.03 3ne1 h TRP 64 Ca 0.00 0.00 0.03 0.00 2.11 0.00 0.00 58.89 61.04 3ne1 h TRP 64 Cb 0.66 -0.08 -0.05 0.00 -2.10 0.00 0.00 29.16 27.60 3ne1 h TRP 64 CO -0.28 0.17 -0.23 1.03 -2.79 0.00 0.00 178.44 176.34 3ne1 h SER 65 N 0.23 -0.68 0.00 2.65 0.87 -1.10 -0.42 113.55 115.09 3ne1 h SER 65 Ca 0.06 0.10 0.00 0.00 -1.23 0.00 0.00 61.79 60.72 3ne1 h SER 65 Cb -0.00 0.29 0.00 0.00 -0.44 0.00 0.00 62.40 62.25 3ne1 h SER 65 CO -0.01 -0.29 0.00 0.61 -0.53 0.00 0.00 176.83 176.60 3ne1 n GLY 66 N -1.35 -0.14 2.08 5.77 0.00 -0.63 -4.71 105.19 106.21 3ne1 n GLY 66 Ca -0.04 -0.00 -0.11 0.00 0.00 0.00 0.00 46.02 45.87 3ne1 n GLY 66 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 3ne1 n SER 67 N -1.13 1.06 -0.07 1.61 3.41 -0.17 -4.98 113.62 113.36 3ne1 n SER 67 Ca 0.00 -1.78 -0.19 0.00 -0.26 0.00 0.00 58.87 56.64 3ne1 n SER 67 Cb 0.00 -0.25 -0.13 0.00 -0.26 0.00 0.00 64.21 63.58 3ne1 n SER 67 CO 0.00 0.00 0.00 0.08 -0.16 0.00 0.00 175.04 174.96 3ne1 h ARG 68 N 0.00 0.05 0.00 4.33 -0.00 -1.81 -3.27 114.38 113.68 3ne1 h ARG 68 Ca -0.15 -0.08 0.00 0.00 -0.00 0.00 0.00 59.98 59.75 3ne1 h ARG 68 Cb 0.66 0.03 0.00 0.00 -0.00 0.00 0.00 29.97 30.66 3ne1 h ARG 68 CO 0.20 1.04 0.67 0.74 -0.00 0.00 0.00 179.97 182.63 3ne1 h PHE 69 N -0.86 0.00 -2.65 4.08 -1.00 -1.91 -3.32 116.94 111.28 3ne1 h PHE 69 Ca -0.21 0.00 -0.64 0.00 2.81 0.00 0.00 57.97 59.93 3ne1 h PHE 69 Cb 1.28 0.00 -0.15 0.00 3.61 0.00 0.00 35.95 40.69 3ne1 h PHE 69 CO 0.17 0.00 0.53 0.00 -1.61 0.00 0.00 178.31 177.40 3ne1 s ALA 70 N -3.30 3.15 0.79 2.45 0.00 -1.24 -4.89 121.76 118.72 3ne1 s ALA 70 Ca -0.01 -1.93 -0.17 0.00 0.00 0.00 0.00 51.96 49.85 3ne1 s ALA 70 Cb 0.01 -3.85 -0.15 0.00 0.00 0.00 0.00 23.12 19.14 3ne1 s ALA 70 CO 0.04 -2.76 -0.53 1.04 0.00 0.00 0.00 175.76 173.55 3ne1 n GLN 71 N 7.53 0.00 0.18 0.00 1.13 -1.25 -4.86 117.38 120.11 3ne1 n GLN 71 Ca -0.02 0.00 0.05 0.00 -1.94 0.00 0.00 57.00 55.08 3ne1 n GLN 71 Cb 0.45 -0.98 0.28 0.00 0.11 0.00 0.00 30.24 30.10 3ne1 n GLN 71 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 3ne1 h ARG 72 N -0.60 0.00 -2.03 -1.09 -0.00 -1.96 -2.81 114.38 105.89 3ne1 h ARG 72 Ca -0.42 0.00 -0.72 0.00 -0.50 0.00 0.00 59.98 58.34 3ne1 h ARG 72 Cb 1.33 0.00 -0.25 0.00 0.00 0.00 0.00 29.97 31.05 3ne1 h ARG 72 CO 0.30 0.41 0.96 -0.35 0.00 0.00 0.00 179.97 181.29 3ne1 n PRO 73 N -3.48 2.92 -0.62 0.04 -0.04 -1.26 -5.09 135.00 127.47 3ne1 n PRO 73 Ca 0.00 -3.38 -0.31 0.00 -0.04 0.00 0.00 63.50 59.77 3ne1 n PRO 73 Cb 0.55 -2.27 0.19 0.00 -0.04 0.00 0.00 33.50 31.94 3ne1 n PRO 73 CO 0.00 0.00 0.00 1.33 -0.04 0.00 0.00 175.50 176.79 3ne1 n VAL 74 N -0.19 0.00 -1.93 0.52 0.24 -1.06 -4.76 118.33 111.15 3ne1 n VAL 74 Ca 0.53 -0.29 -0.00 0.00 -2.04 0.00 0.00 64.34 62.53 3ne1 n VAL 74 Cb 0.29 -0.81 0.00 0.00 -1.47 0.00 0.00 33.84 31.86 3ne1 n VAL 74 CO 0.00 0.00 0.00 -0.11 -2.14 0.00 0.00 176.83 174.58 3ne1 n LEU 75 N -3.21 -3.42 0.00 1.34 0.00 -1.26 -5.05 117.00 105.41 3ne1 n LEU 75 Ca 0.04 0.02 0.00 0.00 0.00 0.00 0.00 56.01 56.07 3ne1 n LEU 75 Cb 0.56 -1.66 0.00 0.00 0.00 0.00 0.00 43.42 42.32 3ne1 n LEU 75 CO 0.53 -0.39 0.01 -2.65 0.00 0.00 0.00 177.39 174.88 3ne1 n PRO 76 N -1.05 0.00 0.00 1.96 -0.02 -1.26 -4.93 135.00 129.70 3ne1 n PRO 76 Ca 0.01 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.49 3ne1 n PRO 76 Cb 0.42 -0.43 0.00 0.00 -0.02 0.00 0.00 33.50 33.47 3ne1 n PRO 76 CO 0.00 0.00 0.00 -1.91 1.98 0.00 0.00 175.50 175.57 3ne1 n GLU 77 N -0.02 0.00 -2.95 -0.52 4.07 -1.26 -4.96 120.64 115.01 3ne1 n GLU 77 Ca 0.00 0.00 -0.14 0.00 -0.06 0.00 0.00 57.16 56.96 3ne1 n GLU 77 Cb 0.00 0.00 0.02 0.00 -0.06 0.00 0.00 31.44 31.40 3ne1 n GLU 77 CO 0.00 0.00 0.00 -0.40 -0.06 0.00 0.00 177.13 176.67 3ne1 n ASP 78 N 0.00 -0.97 0.00 4.31 5.68 -1.26 -4.87 116.55 119.44 3ne1 n ASP 78 Ca 0.00 -3.30 0.00 0.00 -0.50 0.00 0.00 54.79 50.99 3ne1 n ASP 78 Cb 0.00 0.71 0.00 0.00 -1.14 0.00 0.00 41.12 40.69 3ne1 n ASP 78 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 3ne1 n ILE 79 N 0.59 0.02 0.00 2.12 0.13 -1.26 -4.49 119.36 116.47 3ne1 n ILE 79 Ca 0.15 -0.17 0.05 0.00 -1.10 0.00 0.00 62.75 61.68 3ne1 n ILE 79 Cb 0.66 1.62 -0.12 0.00 -0.84 0.00 0.00 39.64 40.95 3ne1 n ILE 79 CO 0.00 0.00 0.00 1.41 2.80 0.00 0.00 176.55 180.76 3ne1 n HIS 80 N -0.01 0.35 0.33 9.51 8.25 -1.26 -3.92 115.22 128.46 3ne1 n HIS 80 Ca 0.00 0.11 0.03 0.00 -0.26 0.00 0.00 57.72 57.60 3ne1 n HIS 80 Cb 0.19 -0.78 -0.03 0.00 1.12 0.00 0.00 29.99 30.49 3ne1 n HIS 80 CO 0.00 0.00 0.00 -2.13 0.64 0.00 0.00 176.34 174.85 3ne1 n ARG 81 N -2.54 4.34 0.15 -0.41 3.00 -1.26 -4.10 116.66 115.84 3ne1 n ARG 81 Ca -0.10 -0.08 0.05 0.00 -0.00 0.00 0.00 57.85 57.72 3ne1 n ARG 81 Cb 0.72 -0.85 0.49 0.00 0.00 0.00 0.00 32.46 32.82 3ne1 n ARG 81 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.63 177.19 3ne1 h ASP 82 N 0.12 0.18 -3.51 6.15 5.19 -1.79 -3.40 116.42 119.37 3ne1 h ASP 82 Ca 0.00 -0.02 -0.62 0.00 -0.62 0.00 0.00 57.03 55.78 3ne1 h ASP 82 Cb 0.18 -0.05 -0.14 0.00 0.18 0.00 0.00 39.33 39.50 3ne1 h ASP 82 CO 0.00 0.22 -0.51 -0.63 -3.12 0.00 0.00 179.24 175.21 3ne1 s ILE 83 N -5.01 5.33 -0.09 0.35 1.09 -1.25 -1.63 121.20 119.98 3ne1 s ILE 83 Ca -0.06 0.17 -0.01 0.00 -1.10 0.00 0.00 60.65 59.65 3ne1 s ILE 83 Cb 0.16 -3.47 0.03 0.00 -1.06 0.00 0.00 42.46 38.12 3ne1 s ILE 83 CO 0.71 0.37 -0.03 -0.70 -0.10 0.00 0.00 174.94 175.18 3ne1 s GLU 84 N 0.90 1.03 -0.26 2.79 2.12 -0.83 -4.81 118.70 119.65 3ne1 s GLU 84 Ca 0.07 -0.06 -0.13 0.00 0.36 0.00 0.00 54.97 55.22 3ne1 s GLU 84 Cb -0.13 -1.26 -0.04 0.00 0.26 0.00 0.00 34.13 32.95 3ne1 s GLU 84 CO 0.03 -0.29 0.26 0.54 -0.54 0.00 0.00 175.26 175.26 3ne1 s VAL 85 N 1.85 5.27 0.11 3.70 0.11 -1.26 -1.06 120.40 129.12 3ne1 s VAL 85 Ca 0.05 0.35 0.05 0.00 -2.93 0.00 0.00 61.98 59.50 3ne1 s VAL 85 Cb -0.12 -3.59 -0.04 0.00 -1.53 0.00 0.00 36.38 31.09 3ne1 s VAL 85 CO -0.07 0.25 -0.12 0.54 -3.33 0.00 0.00 175.10 172.37 3ne1 s VAL 86 N 1.63 1.10 0.17 2.04 0.11 -0.55 -5.02 120.40 119.89 3ne1 s VAL 86 Ca 0.11 -1.69 -0.30 0.00 -2.93 0.00 0.00 61.98 57.17 3ne1 s VAL 86 Cb -0.15 -1.45 -0.07 0.00 -1.53 0.00 0.00 36.38 33.17 3ne1 s VAL 86 CO 0.09 -0.52 0.96 -0.89 -3.33 0.00 0.00 175.10 171.41 3ne1 s THR 87 N -2.38 4.27 0.60 5.04 2.01 -1.26 -1.47 115.64 122.46 3ne1 s THR 87 Ca 0.07 2.06 -0.00 0.00 0.31 0.00 0.00 61.69 64.13 3ne1 s THR 87 Cb -0.03 -4.31 0.05 0.00 0.01 0.00 0.00 72.50 68.21 3ne1 s THR 87 CO 0.01 0.40 0.85 -0.62 -0.69 0.00 0.00 174.62 174.57 3ne1 s ASP 88 N -0.55 5.06 0.28 3.53 2.15 -0.05 -4.91 116.67 122.19 3ne1 s ASP 88 Ca 0.44 0.02 0.02 0.00 0.43 0.00 0.00 52.55 53.46 3ne1 s ASP 88 Cb -0.25 -0.79 0.65 0.00 -0.30 0.00 0.00 42.92 42.23 3ne1 s ASP 88 CO 0.31 -1.32 1.72 -0.03 -0.17 0.00 0.00 175.17 175.67 3ne1 h MET 89 N -0.13 0.46 -0.31 4.34 -1.53 -1.97 -1.53 114.93 114.25 3ne1 h MET 89 Ca -0.42 -0.03 0.00 0.00 -3.44 0.00 0.00 59.70 55.82 3ne1 h MET 89 Cb 1.30 -0.10 0.00 0.00 -0.55 0.00 0.00 31.60 32.24 3ne1 h MET 89 CO 0.52 0.30 0.00 0.91 0.14 0.00 0.00 176.91 178.78 3ne1 n TRP 90 N -4.99 0.29 -0.60 1.39 8.01 -1.26 -4.84 117.44 115.44 3ne1 n TRP 90 Ca 0.20 -0.13 0.00 0.00 -1.31 0.00 0.00 57.50 56.26 3ne1 n TRP 90 Cb 0.57 -0.04 0.00 0.00 -2.01 0.00 0.00 31.31 29.83 3ne1 n TRP 90 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.69 177.09 3ne1 n GLY 91 N 0.67 0.66 3.46 6.99 0.00 -0.57 -5.07 105.19 111.33 3ne1 n GLY 91 Ca 0.06 -0.33 -0.32 0.00 0.00 0.00 0.00 46.02 45.43 3ne1 n GLY 91 CO 0.00 0.00 0.00 1.09 0.00 0.00 0.00 173.32 174.41 3ne1 s ARG 92 N -0.80 2.38 0.31 1.61 1.70 -1.25 -4.80 118.95 118.10 3ne1 s ARG 92 Ca 0.00 -0.78 -0.28 0.00 -0.47 0.00 0.00 55.73 54.20 3ne1 s ARG 92 Cb 0.00 -2.31 -0.10 0.00 -0.57 0.00 0.00 34.95 31.97 3ne1 s ARG 92 CO 0.00 0.60 1.16 -1.25 -1.08 0.00 0.00 175.30 174.73 3ne1 s PRO 93 N -0.89 4.47 -0.02 3.89 0.04 -1.26 -0.87 135.00 140.36 3ne1 s PRO 93 Ca 0.12 1.91 0.00 0.00 0.04 0.00 0.00 61.00 63.08 3ne1 s PRO 93 Cb -0.11 -3.07 0.02 0.00 0.04 0.00 0.00 34.50 31.39 3ne1 s PRO 93 CO 0.02 0.02 -0.00 0.50 0.04 0.00 0.00 177.00 177.57 3ne1 s ARG 94 N -1.69 0.22 0.13 4.56 6.06 -0.54 -4.81 118.95 122.89 3ne1 s ARG 94 Ca 0.48 0.04 -0.13 0.00 -2.50 0.00 0.00 55.73 53.62 3ne1 s ARG 94 Cb -0.34 -0.36 -0.07 0.00 0.06 0.00 0.00 34.95 34.24 3ne1 s ARG 94 CO 0.44 -0.09 0.51 0.54 -2.50 0.00 0.00 175.30 174.20 3ne1 s VAL 95 N 0.71 4.92 -0.23 7.11 0.11 -1.26 -1.48 120.40 130.28 3ne1 s VAL 95 Ca -0.07 0.71 0.02 0.00 -2.93 0.00 0.00 61.98 59.70 3ne1 s VAL 95 Cb -0.10 -3.70 0.05 0.00 -1.53 0.00 0.00 36.38 31.10 3ne1 s VAL 95 CO -0.01 0.23 -0.09 -0.13 -3.33 0.00 0.00 175.10 171.77 3ne1 s ARG 96 N -2.01 2.01 -0.13 1.54 0.52 -0.22 -4.99 118.95 115.66 3ne1 s ARG 96 Ca 0.37 -1.09 -0.12 0.00 -0.52 0.00 0.00 55.73 54.38 3ne1 s ARG 96 Cb -0.14 -2.67 -0.05 0.00 0.52 0.00 0.00 34.95 32.61 3ne1 s ARG 96 CO 0.19 -0.53 0.24 -0.51 0.02 0.00 0.00 175.30 174.71 3ne1 s LEU 97 N 1.28 4.31 0.30 2.53 1.43 -1.26 -1.96 118.68 125.30 3ne1 s LEU 97 Ca -0.06 0.52 0.04 0.00 -1.03 0.00 0.00 54.13 53.60 3ne1 s LEU 97 Cb -0.18 -2.28 -0.06 0.00 0.03 0.00 0.00 46.19 43.69 3ne1 s LEU 97 CO -0.06 0.22 0.05 0.42 0.23 0.00 0.00 176.35 177.21 3ne1 s THR 98 N -0.13 1.11 0.00 5.49 -4.23 -0.65 -4.77 115.64 112.45 3ne1 s THR 98 Ca 0.16 -2.01 0.00 0.00 -1.18 0.00 0.00 61.69 58.66 3ne1 s THR 98 Cb -0.13 -2.70 0.00 0.00 1.34 0.00 0.00 72.50 71.01 3ne1 s THR 98 CO 0.04 -0.05 0.00 0.61 -0.54 0.00 0.00 174.62 174.68 3ne1 n GLY 99 N -0.62 -0.08 0.15 3.99 0.00 -1.26 -2.98 105.19 104.39 3ne1 n GLY 99 Ca -0.02 -1.02 -0.23 0.00 0.00 0.00 0.00 46.02 44.74 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 -0.12 -0.10 -0.37 4.61 0.00 -1.96 -2.96 119.26 118.37 3ne1 h ALA 100 Ca 0.00 -0.80 0.05 0.00 0.00 0.00 0.00 54.91 54.16 3ne1 h ALA 100 Cb 0.00 0.14 -0.04 0.00 0.00 0.00 0.00 17.79 17.89 3ne1 h ALA 100 CO 0.00 0.64 0.11 0.82 0.00 0.00 0.00 179.25 180.82 3ne1 h ILE 101 N 0.13 0.86 -1.09 0.00 2.04 -1.90 -0.83 117.51 116.72 3ne1 h ILE 101 Ca -0.22 -0.08 0.30 0.00 1.00 0.00 0.00 64.86 65.86 3ne1 h ILE 101 Cb 2.00 0.59 -0.07 0.00 -0.74 0.00 0.00 36.82 38.59 3ne1 h ILE 101 CO 0.25 0.04 0.74 0.00 0.00 0.00 0.00 178.15 179.18 3ne1 h ALA 102 N 1.26 2.63 0.12 1.87 0.00 -1.42 -0.94 119.26 122.78 3ne1 h ALA 102 Ca 0.17 0.02 -0.27 0.00 0.00 0.00 0.00 54.91 54.83 3ne1 h ALA 102 Cb 0.18 0.06 0.01 0.00 0.00 0.00 0.00 17.79 18.03 3ne1 h ALA 102 CO -0.20 -1.00 -1.21 0.93 0.00 0.00 0.00 179.25 177.77 3ne1 h GLU 103 N 0.20 0.32 0.76 0.00 4.39 -1.08 -2.85 114.58 116.32 3ne1 h GLU 103 Ca 0.57 -0.51 -0.04 0.00 0.34 0.00 0.00 59.36 59.73 3ne1 h GLU 103 Cb 1.83 0.18 0.01 0.00 -0.10 0.00 0.00 28.75 30.67 3ne1 h GLU 103 CO -0.16 1.22 -0.36 1.88 -1.16 0.00 0.00 179.01 180.43 3ne1 h TYR 104 N 0.11 -0.94 0.00 4.33 0.05 -0.17 -3.06 116.97 117.28 3ne1 h TYR 104 Ca -0.14 -0.02 0.00 0.00 0.05 0.00 0.00 58.73 58.62 3ne1 h TYR 104 Cb 1.92 0.31 0.00 0.00 1.01 0.00 0.00 36.73 39.97 3ne1 h TYR 104 CO 0.07 -0.59 0.00 1.28 -1.05 0.00 0.00 178.16 177.87 3ne1 n LEU 105 N -5.26 1.16 -0.32 3.88 7.99 -0.48 -4.51 117.00 119.46 3ne1 n LEU 105 Ca -0.13 -0.58 0.07 0.00 -0.01 0.00 0.00 56.01 55.37 3ne1 n LEU 105 Cb 0.40 -0.28 0.17 0.00 -0.11 0.00 0.00 43.42 43.60 3ne1 n LEU 105 CO 0.30 0.21 0.73 0.00 -1.51 0.00 0.00 177.39 177.13 3ne1 h ALA 106 N 1.79 0.77 -2.05 -1.18 0.00 -1.39 -2.52 119.26 114.68 3ne1 h ALA 106 Ca 0.00 0.34 -0.55 0.00 0.00 0.00 0.00 54.91 54.70 3ne1 h ALA 106 Cb 0.43 0.63 -0.40 0.00 0.00 0.00 0.00 17.79 18.45 3ne1 h ALA 106 CO 0.00 -0.44 -1.02 -3.47 0.00 0.00 0.00 179.25 174.32 3ne1 n ASP 107 N -5.53 1.25 -3.95 0.00 -0.08 -1.26 -4.95 116.55 102.03 3ne1 n ASP 107 Ca 0.16 -2.97 -0.14 0.00 -1.51 0.00 0.00 54.79 50.33 3ne1 n ASP 107 Cb 0.54 -0.63 -0.13 0.00 2.34 0.00 0.00 41.12 43.23 3ne1 n ASP 107 CO 0.00 0.00 0.00 0.68 0.12 0.00 0.00 177.20 178.00 3ne1 s VAL 108 N -1.99 0.29 -0.11 5.18 -7.23 -0.95 -4.32 120.40 111.27 3ne1 s VAL 108 Ca 0.38 -0.38 -0.21 0.00 -1.81 0.00 0.00 61.98 59.96 3ne1 s VAL 108 Cb 0.22 -0.29 -0.04 0.00 0.56 0.00 0.00 36.38 36.84 3ne1 s VAL 108 CO -0.09 -0.06 0.62 -0.89 -0.31 0.00 0.00 175.10 174.37 3ne1 s THR 109 N -0.44 5.08 -0.24 5.32 2.01 -1.21 -4.93 115.64 121.24 3ne1 s THR 109 Ca -0.02 1.25 -0.07 0.00 0.31 0.00 0.00 61.69 63.15 3ne1 s THR 109 Cb -0.04 -3.95 -0.03 0.00 0.01 0.00 0.00 72.50 68.49 3ne1 s THR 109 CO -0.00 0.25 0.06 -0.63 -0.69 0.00 0.00 174.62 173.60 3ne1 s ILE 110 N 0.97 4.25 -0.09 1.82 1.09 -1.26 -1.96 121.20 126.02 3ne1 s ILE 110 Ca 0.32 -0.19 -0.04 0.00 -1.10 0.00 0.00 60.65 59.63 3ne1 s ILE 110 Cb -0.16 -2.98 -0.04 0.00 -1.06 0.00 0.00 42.46 38.22 3ne1 s ILE 110 CO 0.14 0.35 0.10 -1.00 -0.10 0.00 0.00 174.94 174.43 3ne1 s HIS 111 N 1.53 3.43 0.06 3.97 3.76 -0.35 -4.73 115.29 122.96 3ne1 s HIS 111 Ca 0.06 0.39 0.02 0.00 -0.15 0.00 0.00 55.06 55.37 3ne1 s HIS 111 Cb -0.15 -1.87 -0.03 0.00 1.11 0.00 0.00 32.58 31.64 3ne1 s HIS 111 CO 0.03 0.63 -0.07 0.54 -0.85 0.00 0.00 174.74 175.03 3ne1 s VAL 112 N -1.02 0.55 -0.07 -0.90 0.11 -1.26 -1.08 120.40 116.73 3ne1 s VAL 112 Ca 0.16 -1.40 -0.04 0.00 -2.93 0.00 0.00 61.98 57.77 3ne1 s VAL 112 Cb -0.12 -1.00 0.03 0.00 -1.53 0.00 0.00 36.38 33.76 3ne1 s VAL 112 CO 0.05 -0.59 0.18 -0.55 -3.33 0.00 0.00 175.10 170.86 3ne1 s SER 113 N -2.14 -0.17 0.23 3.54 0.15 -0.88 -4.88 113.70 109.54 3ne1 s SER 113 Ca -0.02 0.37 0.10 0.00 0.70 0.00 0.00 55.95 57.10 3ne1 s SER 113 Cb -0.04 0.30 -0.04 0.00 -1.71 0.00 0.00 66.02 64.52 3ne1 s SER 113 CO -0.02 -0.12 -0.12 -0.76 1.20 0.00 0.00 173.24 173.42 3ne1 s LEU 114 N 0.84 2.85 0.06 3.45 1.43 -1.26 -2.70 118.68 123.34 3ne1 s LEU 114 Ca -0.06 -0.75 -0.27 0.00 -1.03 0.00 0.00 54.13 52.02 3ne1 s LEU 114 Cb -0.08 -1.46 0.09 0.00 0.03 0.00 0.00 46.19 44.77 3ne1 s LEU 114 CO -0.05 0.06 0.79 0.28 0.23 0.00 0.00 176.35 177.67 3ne1 s THR 115 N -2.05 0.00 -0.17 5.49 -1.32 -0.93 -5.01 115.64 111.64 3ne1 s THR 115 Ca 0.27 -0.03 -0.24 0.00 -1.21 0.00 0.00 61.69 60.47 3ne1 s THR 115 Cb -0.07 -1.05 0.06 0.00 -1.51 0.00 0.00 72.50 69.94 3ne1 s THR 115 CO 0.15 0.00 0.64 -1.38 -2.21 0.00 0.00 174.62 171.82 3ne1 s HIS 116 N -3.35 -0.66 -0.14 9.09 -3.43 -1.26 -1.86 115.29 113.68 3ne1 s HIS 116 Ca 0.04 1.47 -0.06 0.00 -0.80 0.00 0.00 55.06 55.70 3ne1 s HIS 116 Cb -0.01 0.28 0.06 0.00 -1.43 0.00 0.00 32.58 31.48 3ne1 s HIS 116 CO -0.10 -0.42 0.32 -2.00 -2.00 0.00 0.00 174.74 170.54 3ne1 s GLU 117 N -0.21 0.26 6.63 -0.38 -6.30 0.94 -4.97 118.70 114.66 3ne1 s GLU 117 Ca -0.04 0.73 0.00 0.00 -2.50 0.00 0.00 54.97 53.15 3ne1 s GLU 117 Cb -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 34.13 34.09 3ne1 s GLU 117 CO 0.04 -0.20 0.00 0.41 0.02 0.00 0.00 175.26 175.52 3ne1 n GLY 118 N 4.67 2.16 0.20 -1.50 0.00 -1.26 -1.82 105.19 107.64 3ne1 n GLY 118 Ca -0.18 0.15 0.02 0.00 0.00 0.00 0.00 46.02 46.01 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 10.68 2.08 -4.39 1.61 9.92 -1.26 -4.98 116.55 130.21 3ne1 n ASP 119 Ca 0.00 -1.80 -0.32 0.00 -0.53 0.00 0.00 54.79 52.14 3ne1 n ASP 119 Cb 0.00 -0.06 -0.15 0.00 -0.64 0.00 0.00 41.12 40.27 3ne1 n ASP 119 CO 0.00 0.00 0.00 0.28 0.13 0.00 0.00 177.20 177.61 3ne1 s THR 120 N -0.84 2.58 -0.01 -3.53 -1.32 -0.76 -0.47 115.64 111.30 3ne1 s THR 120 Ca 0.07 -0.90 0.03 0.00 -1.21 0.00 0.00 61.69 59.68 3ne1 s THR 120 Cb 0.04 -1.97 -0.01 0.00 -1.51 0.00 0.00 72.50 69.05 3ne1 s THR 120 CO 0.05 0.58 -0.11 0.00 -2.21 0.00 0.00 174.62 172.93 3ne1 s ALA 121 N -0.56 0.94 0.05 11.08 0.00 -0.30 -0.04 121.76 132.93 3ne1 s ALA 121 Ca 0.08 -0.49 -0.01 0.00 0.00 0.00 0.00 51.96 51.54 3ne1 s ALA 121 Cb -0.11 -0.24 -0.04 0.00 0.00 0.00 0.00 23.12 22.73 3ne1 s ALA 121 CO 0.01 0.23 -0.03 0.00 0.00 0.00 0.00 175.76 175.97 3ne1 s ALA 122 N -0.27 0.50 0.16 0.00 0.00 -0.78 -0.35 121.76 121.03 3ne1 s ALA 122 Ca 0.04 -1.19 -0.23 0.00 0.00 0.00 0.00 51.96 50.58 3ne1 s ALA 122 Cb -0.04 0.27 0.07 0.00 0.00 0.00 0.00 23.12 23.41 3ne1 s ALA 122 CO -0.00 -0.36 0.60 0.00 0.00 0.00 0.00 175.76 175.99 3ne1 s ALA 123 N -3.85 -1.58 0.03 0.00 0.00 -1.06 -2.19 121.76 113.10 3ne1 s ALA 123 Ca 0.06 0.46 -0.07 0.00 0.00 0.00 0.00 51.96 52.42 3ne1 s ALA 123 Cb 0.07 0.89 -0.00 0.00 0.00 0.00 0.00 23.12 24.08 3ne1 s ALA 123 CO -0.10 -0.78 0.13 0.54 0.00 0.00 0.00 175.76 175.56 3ne1 s VAL 124 N -3.76 0.12 -0.10 0.00 0.11 -1.10 -0.94 120.40 114.73 3ne1 s VAL 124 Ca 0.01 -0.97 -0.08 0.00 -2.93 0.00 0.00 61.98 58.02 3ne1 s VAL 124 Cb -0.01 -0.82 0.03 0.00 -1.53 0.00 0.00 36.38 34.06 3ne1 s VAL 124 CO -0.12 -0.53 0.26 0.00 -3.33 0.00 0.00 175.10 171.37 3ne1 s ALA 125 N -2.38 -0.63 -0.07 1.54 0.00 -0.54 -2.07 121.76 117.62 3ne1 s ALA 125 Ca -0.07 0.85 0.03 0.00 0.00 0.00 0.00 51.96 52.77 3ne1 s ALA 125 Cb -0.02 -0.51 -0.02 0.00 0.00 0.00 0.00 23.12 22.57 3ne1 s ALA 125 CO -0.03 -0.15 -0.17 0.42 0.00 0.00 0.00 175.76 175.82 3ne1 s ILE 126 N 0.55 2.73 -0.23 0.00 1.09 -0.24 -1.21 121.20 123.89 3ne1 s ILE 126 Ca -0.03 -0.82 -0.05 0.00 -1.10 0.00 0.00 60.65 58.64 3ne1 s ILE 126 Cb -0.05 -2.07 -0.02 0.00 -1.06 0.00 0.00 42.46 39.26 3ne1 s ILE 126 CO -0.03 0.57 0.01 -0.76 -0.10 0.00 0.00 174.94 174.62 3ne1 s LEU 127 N -0.26 3.15 0.42 2.97 1.02 0.09 -1.21 118.68 124.85 3ne1 s LEU 127 Ca 0.01 -0.30 0.08 0.00 0.02 0.00 0.00 54.13 53.94 3ne1 s LEU 127 Cb -0.13 -1.82 0.01 0.00 0.02 0.00 0.00 46.19 44.26 3ne1 s LEU 127 CO 0.03 -0.02 0.55 -1.61 0.02 0.00 0.00 176.35 175.32 3ne1 s GLU 128 N 1.50 2.82 -0.16 1.70 2.02 -0.83 -0.34 118.70 125.41 3ne1 s GLU 128 Ca 0.06 -1.25 -0.08 0.00 0.02 0.00 0.00 54.97 53.71 3ne1 s GLU 128 Cb -0.15 -2.73 0.06 0.00 0.10 0.00 0.00 34.13 31.42 3ne1 s GLU 128 CO -0.00 -0.25 0.38 0.00 0.02 0.00 0.00 175.26 175.42 3ne1 s ALA 129 N -2.35 -0.98 -1.82 5.21 0.00 0.22 -3.29 121.76 118.74 3ne1 s ALA 129 Ca 0.54 1.43 0.00 0.00 0.00 0.00 0.00 51.96 53.93 3ne1 s ALA 129 Cb -0.09 -0.97 0.00 0.00 0.00 0.00 0.00 23.12 22.06 3ne1 s ALA 129 CO 0.32 -0.36 0.46 -0.35 0.00 0.00 0.00 175.76 175.83