#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 0.75 -0.11 -0.61 5.41 -1.26 -2.42 119.36 121.11 3ne1 n ILE 3 Ca 0.00 -0.19 -0.14 0.00 1.00 0.00 0.00 62.75 63.42 3ne1 n ILE 3 Cb 0.00 -1.24 -0.13 0.00 -0.71 0.00 0.00 39.64 37.56 3ne1 n ILE 3 CO 0.00 0.00 0.00 0.52 0.00 0.00 0.00 176.55 177.07 3ne1 n VAL 4 N 2.01 1.38 -3.48 1.39 0.31 0.20 -4.91 118.33 115.23 3ne1 n VAL 4 Ca 0.14 -0.65 -0.09 0.00 -0.01 0.00 0.00 64.34 63.73 3ne1 n VAL 4 Cb 0.28 -1.03 -0.02 0.00 -0.91 0.00 0.00 33.84 32.16 3ne1 n VAL 4 CO 0.00 0.00 0.00 -0.83 -1.32 0.00 0.00 176.83 174.68 3ne1 s GLY 5 N -5.99 -0.50 0.16 2.92 0.00 -1.11 -4.71 107.32 98.08 3ne1 s GLY 5 Ca -0.24 0.90 0.05 0.00 0.00 0.00 0.00 44.72 45.43 3ne1 s GLY 5 CO 0.65 0.30 -0.11 0.14 0.00 0.00 0.00 173.10 174.08 3ne1 s VAL 6 N -3.25 1.30 -0.22 1.40 1.01 -1.26 -1.45 120.40 117.95 3ne1 s VAL 6 Ca 0.04 -2.05 -0.18 0.00 0.00 0.00 0.00 61.98 59.79 3ne1 s VAL 6 Cb -0.01 -1.85 0.06 0.00 0.00 0.00 0.00 36.38 34.58 3ne1 s VAL 6 CO -0.10 -0.68 0.57 -0.83 0.00 0.00 0.00 175.10 174.06 3ne1 s GLY 7 N -3.11 -0.44 0.04 4.51 0.00 -0.60 -3.97 107.32 103.74 3ne1 s GLY 7 Ca 0.17 1.68 0.02 0.00 0.00 0.00 0.00 44.72 46.59 3ne1 s GLY 7 CO 0.02 1.52 -0.08 -1.50 0.00 0.00 0.00 173.10 173.06 3ne1 s ILE 8 N 0.54 0.52 -0.27 0.90 -1.16 -1.26 0.17 121.20 120.64 3ne1 s ILE 8 Ca -0.02 -1.08 -0.19 0.00 -0.51 0.00 0.00 60.65 58.85 3ne1 s ILE 8 Cb -0.04 -0.60 0.08 0.00 0.61 0.00 0.00 42.46 42.50 3ne1 s ILE 8 CO -0.03 -0.39 0.69 -0.62 -2.81 0.00 0.00 174.94 171.78 3ne1 s ASP 9 N -1.59 -0.86 -0.07 4.50 -1.08 -0.56 -4.60 116.67 112.40 3ne1 s ASP 9 Ca -0.10 1.47 -0.00 0.00 -0.52 0.00 0.00 52.55 53.40 3ne1 s ASP 9 Cb -0.10 1.40 -0.03 0.00 -1.46 0.00 0.00 42.92 42.73 3ne1 s ASP 9 CO 0.00 -0.24 -0.05 -0.76 0.52 0.00 0.00 175.17 174.64 3ne1 s LEU 10 N 1.14 3.29 -0.02 -1.34 1.02 -1.26 -2.06 118.68 119.45 3ne1 s LEU 10 Ca -0.06 0.03 0.02 0.00 0.02 0.00 0.00 54.13 54.14 3ne1 s LEU 10 Cb -0.05 -1.73 0.00 0.00 0.02 0.00 0.00 46.19 44.44 3ne1 s LEU 10 CO -0.12 0.36 -0.07 -0.69 0.02 0.00 0.00 176.35 175.85 3ne1 s VAL 11 N -0.81 0.66 -0.38 -1.59 1.01 0.31 -4.98 120.40 114.63 3ne1 s VAL 11 Ca 0.12 -0.29 -0.29 0.00 0.00 0.00 0.00 61.98 61.52 3ne1 s VAL 11 Cb -0.11 -0.60 0.02 0.00 0.00 0.00 0.00 36.38 35.69 3ne1 s VAL 11 CO 0.02 0.21 1.09 -0.55 0.00 0.00 0.00 175.10 175.88 3ne1 s SER 12 N 0.24 6.82 0.18 3.32 0.15 -1.26 0.18 113.70 123.33 3ne1 s SER 12 Ca -0.03 0.83 -0.12 0.00 0.70 0.00 0.00 55.95 57.33 3ne1 s SER 12 Cb -0.08 -2.54 0.08 0.00 -1.71 0.00 0.00 66.02 61.77 3ne1 s SER 12 CO 0.00 -1.01 1.77 0.40 1.20 0.00 0.00 173.24 175.60 3ne1 h ILE 13 N 5.91 1.21 -0.47 6.45 5.03 -1.71 -1.27 117.51 132.66 3ne1 h ILE 13 Ca -0.21 -0.56 0.06 0.00 -0.12 0.00 0.00 64.86 64.03 3ne1 h ILE 13 Cb 1.06 0.48 -0.09 0.00 -3.03 0.00 0.00 36.82 35.24 3ne1 h ILE 13 CO 1.07 0.23 -0.51 -0.65 -0.68 0.00 0.00 178.15 177.60 3ne1 h PRO 14 N 0.81 -0.33 0.00 2.37 0.11 -1.87 -1.69 132.00 131.41 3ne1 h PRO 14 Ca 0.21 0.02 0.00 0.00 0.11 0.00 0.00 66.00 66.34 3ne1 h PRO 14 Cb 0.09 0.07 0.00 0.00 0.11 0.00 0.00 31.00 31.28 3ne1 h PRO 14 CO -0.03 -0.22 0.00 -0.44 -0.21 0.00 0.00 178.00 177.10 3ne1 h ASP 15 N -0.34 0.00 0.07 -2.05 3.32 -1.90 -2.67 116.42 112.85 3ne1 h ASP 15 Ca 0.11 0.00 -0.31 0.00 0.02 0.00 0.00 57.03 56.85 3ne1 h ASP 15 Cb 0.58 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 40.11 3ne1 h ASP 15 CO -0.63 0.00 -1.66 0.15 -1.72 0.00 0.00 179.24 175.38 3ne1 h PHE 16 N 0.00 0.29 0.00 4.55 3.04 -0.87 -3.24 116.94 120.70 3ne1 h PHE 16 Ca 0.00 -0.21 0.00 0.00 3.98 0.00 0.00 57.97 61.74 3ne1 h PHE 16 Cb 0.09 -0.01 0.00 0.00 2.56 0.00 0.00 35.95 38.59 3ne1 h PHE 16 CO 0.00 1.65 0.00 0.00 -2.02 0.00 0.00 178.31 177.94 3ne1 n ALA 17 N -3.17 1.95 0.05 2.41 0.00 -0.67 -2.10 120.51 118.98 3ne1 n ALA 17 Ca -0.32 -0.08 -0.03 0.00 0.00 0.00 0.00 53.44 53.02 3ne1 n ALA 17 Cb 0.89 -1.26 -0.07 0.00 0.00 0.00 0.00 19.45 19.00 3ne1 n ALA 17 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.50 178.43 3ne1 h GLU 18 N 0.00 0.00 -0.02 0.00 5.08 -1.50 -3.39 114.58 114.74 3ne1 h GLU 18 Ca 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 3ne1 h GLU 18 Cb 0.11 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.36 3ne1 h GLU 18 CO 0.00 0.53 0.00 0.94 -1.00 0.00 0.00 179.01 179.48 3ne1 n GLN 19 N -3.10 1.05 -0.09 2.33 0.00 -0.93 -4.70 117.38 111.94 3ne1 n GLN 19 Ca -0.06 -1.07 -0.23 0.00 -0.00 0.00 0.00 57.00 55.64 3ne1 n GLN 19 Cb 0.88 -1.03 -0.12 0.00 0.00 0.00 0.00 30.24 29.96 3ne1 n GLN 19 CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 177.06 178.61 3ne1 n VAL 20 N -0.13 1.59 1.79 1.69 3.14 -0.89 -3.82 118.33 121.70 3ne1 n VAL 20 Ca 0.01 -0.26 0.01 0.00 -2.96 0.00 0.00 64.34 61.14 3ne1 n VAL 20 Cb 0.15 -1.91 0.05 0.00 -1.06 0.00 0.00 33.84 31.08 3ne1 n VAL 20 CO 0.00 0.00 0.00 -0.67 -6.46 0.00 0.00 176.83 169.70 3ne1 n ASP 21 N -4.11 0.00 -4.76 6.55 4.64 -1.26 -4.78 116.55 112.83 3ne1 n ASP 21 Ca -0.37 -1.73 -0.39 0.00 -1.38 0.00 0.00 54.79 50.92 3ne1 n ASP 21 Cb 0.82 0.00 -0.06 0.00 -1.04 0.00 0.00 41.12 40.84 3ne1 n ASP 21 CO 0.00 0.00 0.00 -1.10 -0.82 0.00 0.00 177.20 175.28 3ne1 s GLN 22 N -2.00 4.68 0.47 -0.67 1.11 -1.25 -5.01 119.66 116.99 3ne1 s GLN 22 Ca 0.03 1.51 -0.22 0.00 0.01 0.00 0.00 55.36 56.69 3ne1 s GLN 22 Cb 0.01 -3.06 -0.08 0.00 -1.01 0.00 0.00 33.01 28.87 3ne1 s GLN 22 CO 0.02 0.34 1.09 -2.14 0.01 0.00 0.00 175.29 174.61 3ne1 s PRO 23 N -1.59 3.80 0.00 2.91 0.02 -1.26 -4.06 135.00 134.83 3ne1 s PRO 23 Ca 0.46 1.55 0.00 0.00 0.02 0.00 0.00 61.00 63.03 3ne1 s PRO 23 Cb -0.25 -2.27 0.00 0.00 0.02 0.00 0.00 34.50 32.00 3ne1 s PRO 23 CO 0.31 -0.46 0.00 0.41 -0.33 0.00 0.00 177.00 176.93 3ne1 n GLY 24 N 0.15 1.55 3.71 0.52 0.00 -1.26 -5.02 105.19 104.84 3ne1 n GLY 24 Ca 0.08 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.76 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 -2.90 2.03 -1.25 2.61 -4.23 -1.26 -4.96 115.64 105.69 3ne1 s THR 25 Ca 0.00 0.02 0.29 0.00 -1.18 0.00 0.00 61.69 60.82 3ne1 s THR 25 Cb 0.00 -2.58 0.38 0.00 1.34 0.00 0.00 72.50 71.64 3ne1 s THR 25 CO 0.00 -0.01 1.96 1.33 -0.54 0.00 0.00 174.62 177.36 3ne1 n VAL 26 N -2.91 0.00 -0.26 2.29 0.24 -1.26 -2.15 118.33 114.28 3ne1 n VAL 26 Ca 0.14 -0.00 0.02 0.00 -2.04 0.00 0.00 64.34 62.46 3ne1 n VAL 26 Cb 0.50 -0.44 0.15 0.00 -1.47 0.00 0.00 33.84 32.58 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 0.04 0.70 -0.11 6.34 0.04 -1.92 -3.11 116.94 118.91 3ne1 h PHE 27 Ca 0.00 0.03 -0.02 0.00 2.80 0.00 0.00 57.97 60.78 3ne1 h PHE 27 Cb 0.39 -0.20 -0.01 0.00 2.20 0.00 0.00 35.95 38.33 3ne1 h PHE 27 CO 0.00 0.26 -0.03 0.00 -0.60 0.00 0.00 178.31 177.94 3ne1 h ALA 28 N 1.44 1.73 0.00 2.45 0.00 -1.69 0.71 119.26 123.90 3ne1 h ALA 28 Ca 0.36 -0.10 0.00 0.00 0.00 0.00 0.00 54.91 55.17 3ne1 h ALA 28 Cb 0.37 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.10 3ne1 h ALA 28 CO -0.26 0.20 0.00 0.39 0.00 0.00 0.00 179.25 179.58 3ne1 n GLU 29 N -4.40 0.50 0.00 0.00 -0.58 -1.18 -4.01 120.64 110.97 3ne1 n GLU 29 Ca -0.01 0.01 0.00 0.00 -0.42 0.00 0.00 57.16 56.74 3ne1 n GLU 29 Cb 0.17 -1.50 0.00 0.00 -0.57 0.00 0.00 31.44 29.54 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 -1.24 0.00 -4.59 2.62 5.66 -0.51 -4.72 114.28 111.50 3ne1 n THR 30 Ca 0.15 -0.00 -0.27 0.00 -3.05 0.00 0.00 64.05 60.88 3ne1 n THR 30 Cb 0.21 0.08 -0.11 0.00 -1.55 0.00 0.00 70.33 68.96 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 -0.22 2.45 0.12 1.09 0.08 0.24 -4.87 117.98 116.86 3ne1 s PHE 31 Ca 0.00 -0.66 -0.04 0.00 0.12 0.00 0.00 56.93 56.35 3ne1 s PHE 31 Cb 0.00 -1.66 -0.05 0.00 -0.57 0.00 0.00 43.02 40.74 3ne1 s PHE 31 CO 0.00 0.44 0.35 0.99 -0.10 0.00 0.00 175.22 176.90 3ne1 s THR 32 N -2.74 5.20 0.40 0.64 2.01 -1.26 -4.61 115.64 115.28 3ne1 s THR 32 Ca 0.35 -0.00 0.08 0.00 0.31 0.00 0.00 61.69 62.42 3ne1 s THR 32 Cb 0.08 -3.62 0.21 0.00 0.01 0.00 0.00 72.50 69.18 3ne1 s THR 32 CO 0.17 0.08 1.98 -0.65 -0.69 0.00 0.00 174.62 175.51 3ne1 h PRO 33 N 2.96 0.39 -0.61 4.92 0.11 -1.97 -2.00 132.00 135.80 3ne1 h PRO 33 Ca -0.46 -0.06 -0.10 0.00 0.11 0.00 0.00 66.00 65.50 3ne1 h PRO 33 Cb 1.17 -0.07 -0.02 0.00 0.11 0.00 0.00 31.00 32.18 3ne1 h PRO 33 CO 0.72 0.38 0.00 0.78 -0.21 0.00 0.00 178.00 179.67 3ne1 h GLY 34 N 0.62 1.16 0.39 -0.55 0.00 -1.98 -2.23 103.07 100.48 3ne1 h GLY 34 Ca 0.09 -0.85 0.07 0.00 0.00 0.00 0.00 47.33 46.64 3ne1 h GLY 34 CO -0.00 0.78 -0.03 0.83 0.00 0.00 0.00 176.54 178.12 3ne1 h GLU 35 N 0.97 0.06 0.00 4.80 5.08 -1.76 0.19 114.58 123.92 3ne1 h GLU 35 Ca 0.17 -0.00 -0.20 0.00 -1.00 0.00 0.00 59.36 58.32 3ne1 h GLU 35 Cb 0.56 -0.01 -0.03 0.00 0.50 0.00 0.00 28.75 29.76 3ne1 h GLU 35 CO 0.03 0.04 -1.01 0.00 -1.00 0.00 0.00 179.01 177.07 3ne1 h ARG 36 N 0.06 0.00 -0.36 2.33 3.08 -1.49 -1.83 114.38 116.17 3ne1 h ARG 36 Ca 0.17 0.00 -0.10 0.00 0.07 0.00 0.00 59.98 60.11 3ne1 h ARG 36 Cb 0.24 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.28 3ne1 h ARG 36 CO -0.31 0.89 -0.18 -0.09 -1.07 0.00 0.00 179.97 179.20 3ne1 h ARG 37 N 0.00 0.77 0.00 0.04 2.43 -0.90 -2.85 114.38 113.87 3ne1 h ARG 37 Ca -0.04 -0.34 0.00 0.00 -0.81 0.00 0.00 59.98 58.80 3ne1 h ARG 37 Cb 1.75 -0.02 0.00 0.00 -0.42 0.00 0.00 29.97 31.28 3ne1 h ARG 37 CO 0.12 0.96 0.00 -0.44 -1.51 0.00 0.00 179.97 179.09 3ne1 h ASP 38 N 0.56 0.00 -0.18 -3.80 3.32 -0.19 -3.00 116.42 113.14 3ne1 h ASP 38 Ca 0.08 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.13 3ne1 h ASP 38 Cb 0.73 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.28 3ne1 h ASP 38 CO 0.05 0.00 0.00 0.00 -1.72 0.00 0.00 179.24 177.57 3ne1 n ALA 39 N -2.09 2.51 0.09 3.45 0.00 -0.73 -3.44 120.51 120.30 3ne1 n ALA 39 Ca 0.01 -0.41 -0.08 0.00 0.00 0.00 0.00 53.44 52.96 3ne1 n ALA 39 Cb 0.34 -1.07 -0.03 0.00 0.00 0.00 0.00 19.45 18.69 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 1.46 0.16 -1.02 0.00 0.02 -1.52 -3.37 113.55 109.29 3ne1 h SER 40 Ca 0.00 -0.15 -0.44 0.00 -0.84 0.00 0.00 61.79 60.36 3ne1 h SER 40 Cb 0.33 -0.05 -0.07 0.00 0.14 0.00 0.00 62.40 62.75 3ne1 h SER 40 CO 0.00 0.99 1.10 -0.62 -1.14 0.00 0.00 176.83 177.16 3ne1 s ASP 41 N -6.88 5.75 0.59 3.07 2.15 -1.22 -4.71 116.67 115.43 3ne1 s ASP 41 Ca -0.02 -0.93 0.10 0.00 0.43 0.00 0.00 52.55 52.14 3ne1 s ASP 41 Cb 0.10 -2.56 0.36 0.00 -0.30 0.00 0.00 42.92 40.52 3ne1 s ASP 41 CO 0.82 -2.18 1.04 2.29 -0.17 0.00 0.00 175.17 176.97 3ne1 n LYS 42 N 8.91 0.02 -0.11 4.34 2.85 -1.26 0.03 118.16 132.95 3ne1 n LYS 42 Ca 0.34 0.90 0.03 0.00 -1.05 0.00 0.00 58.31 58.54 3ne1 n LYS 42 Cb 0.49 -2.35 0.10 0.00 -0.65 0.00 0.00 35.03 32.61 3ne1 n LYS 42 CO 0.00 0.00 0.00 -1.13 -0.05 0.00 0.00 177.40 176.22 3ne1 n SER 43 N -2.66 2.58 -4.92 -5.58 3.41 -1.26 -4.69 113.62 100.50 3ne1 n SER 43 Ca 0.09 -2.01 -0.27 0.00 -0.26 0.00 0.00 58.87 56.42 3ne1 n SER 43 Cb 1.13 -0.15 0.05 0.00 -0.26 0.00 0.00 64.21 64.99 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 -1.01 5.19 0.11 4.04 1.04 0.11 -4.99 113.70 118.18 3ne1 s SER 44 Ca 0.14 0.67 -0.26 0.00 0.48 0.00 0.00 55.95 56.98 3ne1 s SER 44 Cb 0.08 -1.47 -0.09 0.00 0.10 0.00 0.00 66.02 64.63 3ne1 s SER 44 CO 0.10 -1.37 1.65 -1.28 0.98 0.00 0.00 173.24 173.32 3ne1 h SER 45 N -0.47 -0.63 -0.76 7.02 0.87 -1.94 -3.08 113.55 114.56 3ne1 h SER 45 Ca -0.45 0.07 0.16 0.00 -1.23 0.00 0.00 61.79 60.34 3ne1 h SER 45 Cb 1.28 0.24 -0.14 0.00 -0.44 0.00 0.00 62.40 63.34 3ne1 h SER 45 CO 0.61 -0.31 -0.16 0.00 -0.53 0.00 0.00 176.83 176.44 3ne1 h ALA 46 N 0.35 0.55 0.04 6.23 0.00 -1.89 -0.15 119.26 124.38 3ne1 h ALA 46 Ca 0.03 0.29 -0.00 0.00 0.00 0.00 0.00 54.91 55.22 3ne1 h ALA 46 Cb 0.44 0.55 0.00 0.00 0.00 0.00 0.00 17.79 18.79 3ne1 h ALA 46 CO -0.12 -0.42 -0.02 0.00 0.00 0.00 0.00 179.25 178.70 3ne1 h ALA 47 N 1.76 -0.05 -0.09 0.00 0.00 -1.71 -2.12 119.26 117.05 3ne1 h ALA 47 Ca 0.38 -0.33 0.00 0.00 0.00 0.00 0.00 54.91 54.95 3ne1 h ALA 47 Cb 0.59 0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.40 3ne1 h ALA 47 CO -0.77 -0.15 0.00 0.54 0.00 0.00 0.00 179.25 178.87 3ne1 n ARG 48 N -4.77 0.00 -0.19 0.00 1.74 -1.20 -1.76 116.66 110.48 3ne1 n ARG 48 Ca -0.09 0.38 0.30 0.00 -0.77 0.00 0.00 57.85 57.68 3ne1 n ARG 48 Cb 0.33 -0.58 0.68 0.00 -1.02 0.00 0.00 32.46 31.87 3ne1 n ARG 48 CO 0.00 0.00 0.00 0.45 -1.52 0.00 0.00 177.63 176.56 3ne1 h HIS 49 N 0.00 0.00 0.00 -1.55 3.86 -0.99 -2.85 115.15 113.61 3ne1 h HIS 49 Ca 0.00 0.00 -0.16 0.00 -1.16 0.00 0.00 60.37 59.05 3ne1 h HIS 49 Cb 0.00 0.00 -0.03 0.00 1.06 0.00 0.00 27.41 28.44 3ne1 h HIS 49 CO -0.35 0.00 -1.99 -0.11 0.86 0.00 0.00 177.93 176.34 3ne1 n LEU 50 N -3.77 0.00 -0.16 2.43 -0.00 -0.80 -3.15 117.00 111.55 3ne1 n LEU 50 Ca 0.21 0.00 -0.09 0.00 -0.00 0.00 0.00 56.01 56.12 3ne1 n LEU 50 Cb 1.18 0.21 0.00 0.00 -0.00 0.00 0.00 43.42 44.81 3ne1 n LEU 50 CO 0.32 0.21 0.89 0.00 -0.00 0.00 0.00 177.39 178.81 3ne1 h ALA 51 N 1.23 0.61 0.00 1.96 0.00 -1.14 -1.20 119.26 120.72 3ne1 h ALA 51 Ca -0.23 -0.20 -0.03 0.00 0.00 0.00 0.00 54.91 54.45 3ne1 h ALA 51 Cb 1.45 -0.18 -0.00 0.00 0.00 0.00 0.00 17.79 19.05 3ne1 h ALA 51 CO 0.01 0.29 -0.12 0.00 0.00 0.00 0.00 179.25 179.43 3ne1 h ALA 52 N 0.98 1.46 0.08 0.00 0.00 -1.63 0.13 119.26 120.28 3ne1 h ALA 52 Ca 0.15 -0.11 -0.26 0.00 0.00 0.00 0.00 54.91 54.68 3ne1 h ALA 52 Cb 0.31 -0.02 0.01 0.00 0.00 0.00 0.00 17.79 18.09 3ne1 h ALA 52 CO 0.00 0.15 -1.13 0.00 0.00 0.00 0.00 179.25 178.28 3ne1 h ARG 53 N 0.00 0.40 -0.18 0.00 3.08 -1.44 -1.24 114.38 114.99 3ne1 h ARG 53 Ca -0.00 -0.54 -0.08 0.00 0.07 0.00 0.00 59.98 59.43 3ne1 h ARG 53 Cb 0.28 0.18 -0.00 0.00 0.08 0.00 0.00 29.97 30.51 3ne1 h ARG 53 CO 0.02 1.21 -0.20 2.35 -1.07 0.00 0.00 179.97 182.27 3ne1 h TRP 54 N 0.18 0.55 -0.82 3.04 2.91 -0.09 -2.37 115.95 119.34 3ne1 h TRP 54 Ca -0.13 -0.17 0.03 0.00 1.13 0.00 0.00 58.89 59.76 3ne1 h TRP 54 Cb 1.81 -0.11 -0.05 0.00 -0.51 0.00 0.00 29.16 30.29 3ne1 h TRP 54 CO 0.07 0.84 0.52 0.00 -1.03 0.00 0.00 178.44 178.84 3ne1 h ALA 55 N 0.62 1.08 -0.88 2.65 0.00 -0.74 -0.41 119.26 121.58 3ne1 h ALA 55 Ca 0.03 -0.03 0.19 0.00 0.00 0.00 0.00 54.91 55.10 3ne1 h ALA 55 Cb 0.76 -0.27 -0.16 0.00 0.00 0.00 0.00 17.79 18.11 3ne1 h ALA 55 CO 0.05 0.34 -0.14 0.00 0.00 0.00 0.00 179.25 179.50 3ne1 h ALA 56 N 1.34 0.72 0.30 0.00 0.00 -1.18 0.50 119.26 120.94 3ne1 h ALA 56 Ca 0.33 0.33 -0.01 0.00 0.00 0.00 0.00 54.91 55.55 3ne1 h ALA 56 Cb 0.02 0.62 0.00 0.00 0.00 0.00 0.00 17.79 18.43 3ne1 h ALA 56 CO -0.12 -0.43 -0.15 0.87 0.00 0.00 0.00 179.25 179.43 3ne1 h LYS 57 N 0.02 -0.39 -0.36 0.00 1.57 -0.58 -2.37 116.57 114.45 3ne1 h LYS 57 Ca 0.45 0.03 0.08 0.00 -1.87 0.00 0.00 60.65 59.34 3ne1 h LYS 57 Cb 0.76 0.09 -0.08 0.00 0.08 0.00 0.00 32.23 33.08 3ne1 h LYS 57 CO -0.87 -0.15 -0.14 0.93 -0.57 0.00 0.00 179.45 178.65 3ne1 h GLU 58 N -0.58 -0.06 -0.83 3.15 4.39 -0.86 0.55 114.58 120.34 3ne1 h GLU 58 Ca -0.04 0.00 0.17 0.00 0.34 0.00 0.00 59.36 59.83 3ne1 h GLU 58 Cb 0.42 0.01 -0.11 0.00 -0.10 0.00 0.00 28.75 28.98 3ne1 h GLU 58 CO 0.07 -0.04 0.37 0.00 -1.16 0.00 0.00 179.01 178.24 3ne1 h ALA 59 N 1.25 1.24 -0.27 3.43 0.00 -0.90 0.37 119.26 124.38 3ne1 h ALA 59 Ca 0.18 0.12 -0.17 0.00 0.00 0.00 0.00 54.91 55.04 3ne1 h ALA 59 Cb 0.34 0.08 -0.00 0.00 0.00 0.00 0.00 17.79 18.21 3ne1 h ALA 59 CO -0.41 -0.22 -0.52 0.28 0.00 0.00 0.00 179.25 178.38 3ne1 h VAL 60 N 0.48 1.29 -0.12 0.00 2.07 -1.11 -1.43 116.25 117.42 3ne1 h VAL 60 Ca 0.48 -1.72 0.00 0.00 0.82 0.00 0.00 66.70 66.28 3ne1 h VAL 60 Cb 0.78 1.63 -0.01 0.00 -1.52 0.00 0.00 31.29 32.17 3ne1 h VAL 60 CO -0.44 0.55 0.08 0.40 0.02 0.00 0.00 177.57 178.18 3ne1 h ILE 61 N 0.61 1.03 0.00 4.57 2.04 0.40 -2.20 117.51 123.96 3ne1 h ILE 61 Ca 0.02 -0.06 -0.04 0.00 1.00 0.00 0.00 64.86 65.78 3ne1 h ILE 61 Cb 1.10 0.87 -0.01 0.00 -0.74 0.00 0.00 36.82 38.04 3ne1 h ILE 61 CO 0.11 0.03 -0.17 0.11 0.00 0.00 0.00 178.15 178.23 3ne1 h LYS 62 N 0.15 0.00 -0.23 2.37 1.57 -0.81 -1.42 116.57 118.20 3ne1 h LYS 62 Ca 0.04 0.00 -0.17 0.00 -1.87 0.00 0.00 60.65 58.66 3ne1 h LYS 62 Cb -0.01 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.29 3ne1 h LYS 62 CO -0.01 0.17 -0.53 0.00 -0.57 0.00 0.00 179.45 178.51 3ne1 h ALA 63 N 1.83 0.63 0.09 3.86 0.00 -0.62 0.32 119.26 125.37 3ne1 h ALA 63 Ca -0.00 -0.51 -0.14 0.00 0.00 0.00 0.00 54.91 54.26 3ne1 h ALA 63 Cb 0.43 -0.08 0.01 0.00 0.00 0.00 0.00 17.79 18.15 3ne1 h ALA 63 CO 0.02 0.68 -0.63 2.35 0.00 0.00 0.00 179.25 181.68 3ne1 h TRP 64 N 0.52 0.36 -0.61 0.00 7.01 -1.30 -3.22 115.95 118.71 3ne1 h TRP 64 Ca 0.01 -0.26 0.12 0.00 2.11 0.00 0.00 58.89 60.87 3ne1 h TRP 64 Cb 1.10 -0.01 -0.09 0.00 -2.10 0.00 0.00 29.16 28.05 3ne1 h TRP 64 CO 0.05 1.24 0.10 1.03 -2.79 0.00 0.00 178.44 178.07 3ne1 h SER 65 N -0.58 -0.07 0.00 2.65 0.87 -1.29 -1.19 113.55 113.94 3ne1 h SER 65 Ca -0.12 0.12 0.00 0.00 -1.23 0.00 0.00 61.79 60.57 3ne1 h SER 65 Cb 1.45 0.19 0.00 0.00 -0.44 0.00 0.00 62.40 63.59 3ne1 h SER 65 CO 0.09 -0.03 0.00 0.61 -0.53 0.00 0.00 176.83 176.97 3ne1 n GLY 66 N -1.33 0.68 3.85 5.77 0.00 0.10 -4.79 105.19 109.47 3ne1 n GLY 66 Ca 0.09 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.81 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 -0.53 4.39 0.00 1.61 1.04 -0.45 -4.97 113.70 114.80 3ne1 s SER 67 Ca 0.00 -1.49 0.22 0.00 0.48 0.00 0.00 55.95 55.16 3ne1 s SER 67 Cb 0.00 0.58 0.60 0.00 0.10 0.00 0.00 66.02 67.30 3ne1 s SER 67 CO 0.00 -1.03 1.48 0.54 0.98 0.00 0.00 173.24 175.21 3ne1 n ARG 68 N -1.56 2.03 -1.22 4.02 1.74 -1.26 -4.42 116.66 116.00 3ne1 n ARG 68 Ca -0.11 -1.56 -0.24 0.00 -0.77 0.00 0.00 57.85 55.17 3ne1 n ARG 68 Cb 0.66 -1.44 0.17 0.00 -1.02 0.00 0.00 32.46 30.83 3ne1 n ARG 68 CO 0.00 0.00 0.00 0.34 -1.52 0.00 0.00 177.63 176.45 3ne1 n PHE 69 N 0.78 3.05 0.00 -1.55 7.35 -1.26 -4.25 117.46 121.58 3ne1 n PHE 69 Ca 0.17 -1.90 0.00 0.00 -0.76 0.00 0.00 57.45 54.96 3ne1 n PHE 69 Cb 0.44 -0.97 0.00 0.00 0.35 0.00 0.00 39.48 39.30 3ne1 n PHE 69 CO 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 176.76 176.00 3ne1 n ALA 70 N -1.12 1.85 -2.41 3.13 0.00 -1.26 -4.81 120.51 115.90 3ne1 n ALA 70 Ca 0.59 0.00 -0.01 0.00 0.00 0.00 0.00 53.44 54.03 3ne1 n ALA 70 Cb 1.61 0.26 0.00 0.00 0.00 0.00 0.00 19.45 21.32 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 -1.86 -2.52 -1.23 0.00 10.64 -1.26 -4.55 117.38 116.59 3ne1 n GLN 71 Ca 0.00 2.16 -0.00 0.00 -1.83 0.00 0.00 57.00 57.33 3ne1 n GLN 71 Cb 0.39 -4.29 0.00 0.00 -0.86 0.00 0.00 30.24 25.48 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 0.43 -0.01 -1.02 2.61 5.12 -1.26 -4.55 116.66 117.99 3ne1 n ARG 72 Ca 0.01 0.00 -0.36 0.00 -1.93 0.00 0.00 57.85 55.58 3ne1 n ARG 72 Cb 0.03 -0.01 -0.03 0.00 -1.16 0.00 0.00 32.46 31.30 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 -0.07 0.00 -3.71 5.56 -0.02 -1.26 -5.00 135.00 130.49 3ne1 n PRO 73 Ca -0.00 0.00 -0.18 0.00 -2.02 0.00 0.00 63.50 61.30 3ne1 n PRO 73 Cb 0.00 -0.77 -0.17 0.00 -0.02 0.00 0.00 33.50 32.54 3ne1 n PRO 73 CO 0.00 0.00 0.00 0.08 1.98 0.00 0.00 175.50 177.56 3ne1 s VAL 74 N -0.62 -0.10 0.02 -1.45 1.01 -1.26 -5.11 120.40 112.89 3ne1 s VAL 74 Ca 0.49 0.33 -0.30 0.00 0.00 0.00 0.00 61.98 62.50 3ne1 s VAL 74 Cb -0.70 -0.14 -0.08 0.00 0.00 0.00 0.00 36.38 35.46 3ne1 s VAL 74 CO 0.40 0.14 1.73 -0.76 0.00 0.00 0.00 175.10 176.61 3ne1 s LEU 75 N 1.71 4.37 0.87 3.92 1.43 -1.26 -4.98 118.68 124.74 3ne1 s LEU 75 Ca -0.01 2.45 -0.11 0.00 -1.03 0.00 0.00 54.13 55.43 3ne1 s LEU 75 Cb -0.12 -3.55 0.12 0.00 0.03 0.00 0.00 46.19 42.67 3ne1 s LEU 75 CO -0.03 -0.94 1.10 -2.16 0.23 0.00 0.00 176.35 174.54 3ne1 s PRO 76 N 3.49 1.44 0.43 1.29 0.04 -1.26 -5.02 135.00 135.42 3ne1 s PRO 76 Ca 0.77 1.05 -0.01 0.00 0.04 0.00 0.00 61.00 62.85 3ne1 s PRO 76 Cb -0.38 -1.81 -0.02 0.00 0.04 0.00 0.00 34.50 32.33 3ne1 s PRO 76 CO 0.33 -2.18 0.67 -2.00 0.04 0.00 0.00 177.00 173.86 3ne1 s GLU 77 N -4.85 3.26 0.00 4.56 2.56 -1.26 -4.22 118.70 118.75 3ne1 s GLU 77 Ca 0.63 -0.29 0.00 0.00 0.00 0.00 0.00 54.97 55.31 3ne1 s GLU 77 Cb -0.19 -2.54 0.00 0.00 2.00 0.00 0.00 34.13 33.40 3ne1 s GLU 77 CO 0.57 -0.16 0.00 -0.25 -0.56 0.00 0.00 175.26 174.86 3ne1 n ASP 78 N -2.05 -0.68 -4.16 -1.70 10.43 -1.26 -4.89 116.55 112.24 3ne1 n ASP 78 Ca -0.00 0.00 -0.32 0.00 2.57 0.00 0.00 54.79 57.03 3ne1 n ASP 78 Cb 0.57 -0.11 0.15 0.00 1.84 0.00 0.00 41.12 43.56 3ne1 n ASP 78 CO 0.00 0.00 0.00 0.00 -1.07 0.00 0.00 177.20 176.13 3ne1 n ILE 79 N -2.23 0.00 0.00 0.53 0.13 -1.26 0.10 119.36 116.64 3ne1 n ILE 79 Ca 0.00 -0.23 0.00 0.00 -1.10 0.00 0.00 62.75 61.42 3ne1 n ILE 79 Cb 0.00 -0.50 0.00 0.00 -0.84 0.00 0.00 39.64 38.30 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 -4.30 0.00 0.12 9.51 8.25 -1.26 -3.84 115.22 123.69 3ne1 n HIS 80 Ca 0.01 0.00 0.07 0.00 -0.26 0.00 0.00 57.72 57.53 3ne1 n HIS 80 Cb 0.62 0.00 0.02 0.00 1.12 0.00 0.00 29.99 31.75 3ne1 n HIS 80 CO 0.00 0.00 0.00 -0.09 0.64 0.00 0.00 176.34 176.89 3ne1 h ARG 81 N 0.00 0.00 -0.00 -0.41 2.43 -1.83 -3.15 114.38 111.42 3ne1 h ARG 81 Ca 0.00 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.17 3ne1 h ARG 81 Cb 0.00 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.55 3ne1 h ARG 81 CO 0.00 0.17 -0.00 -0.25 -1.51 0.00 0.00 179.97 178.38 3ne1 n ASP 82 N -2.92 0.06 -4.13 -3.80 10.43 0.28 -4.59 116.55 111.89 3ne1 n ASP 82 Ca -0.01 -0.93 -0.34 0.00 2.57 0.00 0.00 54.79 56.08 3ne1 n ASP 82 Cb 0.65 -0.03 -0.14 0.00 1.84 0.00 0.00 41.12 43.44 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 -2.06 2.68 -0.10 0.53 1.09 -1.19 -2.52 121.20 119.62 3ne1 s ILE 83 Ca 0.45 -1.53 -0.01 0.00 -1.10 0.00 0.00 60.65 58.46 3ne1 s ILE 83 Cb 0.22 -2.58 -0.03 0.00 -1.06 0.00 0.00 42.46 39.01 3ne1 s ILE 83 CO 0.38 -0.12 -0.05 -1.61 -0.10 0.00 0.00 174.94 173.44 3ne1 s GLU 84 N 1.18 3.15 -1.04 2.79 2.02 0.49 -4.80 118.70 122.48 3ne1 s GLU 84 Ca -0.06 -0.52 -0.03 0.00 0.02 0.00 0.00 54.97 54.38 3ne1 s GLU 84 Cb -0.20 -2.74 0.31 0.00 0.10 0.00 0.00 34.13 31.60 3ne1 s GLU 84 CO -0.03 0.50 1.47 0.28 0.02 0.00 0.00 175.26 177.50 3ne1 n VAL 85 N 2.74 5.21 -0.73 2.63 0.31 -1.26 0.11 118.33 127.35 3ne1 n VAL 85 Ca -0.18 -5.90 -0.31 0.00 -0.01 0.00 0.00 64.34 57.94 3ne1 n VAL 85 Cb 0.53 -2.01 0.16 0.00 -0.91 0.00 0.00 33.84 31.61 3ne1 n VAL 85 CO 0.00 0.00 0.00 0.54 -1.32 0.00 0.00 176.83 176.05 3ne1 s VAL 86 N -2.96 2.07 0.34 2.52 0.11 -1.03 -4.78 120.40 116.66 3ne1 s VAL 86 Ca 0.33 0.02 0.09 0.00 -2.93 0.00 0.00 61.98 59.49 3ne1 s VAL 86 Cb 0.07 -2.07 -0.06 0.00 -1.53 0.00 0.00 36.38 32.79 3ne1 s VAL 86 CO 0.08 -0.03 -0.06 0.42 -3.33 0.00 0.00 175.10 172.18 3ne1 s THR 87 N -2.63 2.41 -0.59 5.04 -4.23 -1.26 -1.24 115.64 113.15 3ne1 s THR 87 Ca 0.67 -2.12 0.05 0.00 -1.18 0.00 0.00 61.69 59.11 3ne1 s THR 87 Cb -0.23 -2.70 0.19 0.00 1.34 0.00 0.00 72.50 71.11 3ne1 s THR 87 CO 0.57 -0.21 0.51 0.47 -0.54 0.00 0.00 174.62 175.43 3ne1 n ASP 88 N -0.85 2.06 0.00 3.99 8.00 0.98 -4.85 116.55 125.88 3ne1 n ASP 88 Ca -0.05 -3.01 0.00 0.00 0.71 0.00 0.00 54.79 52.44 3ne1 n ASP 88 Cb 0.63 -0.68 0.00 0.00 -0.02 0.00 0.00 41.12 41.05 3ne1 n ASP 88 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04 3ne1 n MET 89 N 1.89 0.00 -0.03 -1.24 2.81 -1.26 -3.46 117.12 115.82 3ne1 n MET 89 Ca 0.24 0.00 0.00 0.00 -1.81 0.00 0.00 57.70 56.14 3ne1 n MET 89 Cb 0.41 0.00 0.02 0.00 -0.71 0.00 0.00 33.22 32.94 3ne1 n MET 89 CO 0.00 0.00 0.00 0.91 1.51 0.00 0.00 175.97 178.39 3ne1 n TRP 90 N 0.00 0.08 -2.14 2.03 8.01 -1.26 -4.87 117.44 119.29 3ne1 n TRP 90 Ca 0.00 -0.03 0.00 0.00 -1.31 0.00 0.00 57.50 56.16 3ne1 n TRP 90 Cb 0.00 -0.10 0.00 0.00 -2.01 0.00 0.00 31.31 29.20 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 0.09 0.72 3.49 6.99 0.00 -1.22 -5.07 105.19 110.18 3ne1 n GLY 91 Ca 0.01 -0.55 -0.37 0.00 0.00 0.00 0.00 46.02 45.10 3ne1 n GLY 91 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3ne1 s ARG 92 N -4.26 3.70 0.51 1.61 3.00 -1.23 -4.83 118.95 117.44 3ne1 s ARG 92 Ca 0.00 -0.47 -0.23 0.00 0.00 0.00 0.00 55.73 55.03 3ne1 s ARG 92 Cb 0.00 -3.48 -0.06 0.00 0.00 0.00 0.00 34.95 31.41 3ne1 s ARG 92 CO 0.00 -0.23 1.34 -1.25 0.00 0.00 0.00 175.30 175.17 3ne1 s PRO 93 N 1.66 3.36 -0.15 3.54 0.04 -1.26 -0.01 135.00 142.18 3ne1 s PRO 93 Ca 0.06 2.21 -0.22 0.00 0.04 0.00 0.00 61.00 63.09 3ne1 s PRO 93 Cb -0.16 -2.38 0.06 0.00 0.04 0.00 0.00 34.50 32.06 3ne1 s PRO 93 CO 0.07 -1.00 0.57 0.50 0.04 0.00 0.00 177.00 177.17 3ne1 s ARG 94 N -2.76 0.77 -0.06 4.56 6.06 -0.37 -4.87 118.95 122.27 3ne1 s ARG 94 Ca 0.68 0.55 -0.08 0.00 -2.50 0.00 0.00 55.73 54.38 3ne1 s ARG 94 Cb -0.39 0.37 -0.04 0.00 0.06 0.00 0.00 34.95 34.94 3ne1 s ARG 94 CO 0.48 -0.15 0.21 0.08 -2.50 0.00 0.00 175.30 173.42 3ne1 s VAL 95 N -0.25 5.38 -0.20 7.11 1.01 -1.26 -2.47 120.40 129.72 3ne1 s VAL 95 Ca -0.04 0.27 0.00 0.00 0.00 0.00 0.00 61.98 62.20 3ne1 s VAL 95 Cb -0.03 -3.50 0.02 0.00 0.00 0.00 0.00 36.38 32.87 3ne1 s VAL 95 CO 0.03 0.53 -0.16 -0.60 0.00 0.00 0.00 175.10 174.91 3ne1 s ARG 96 N -1.28 2.99 -0.12 2.72 3.52 0.12 -4.89 118.95 122.00 3ne1 s ARG 96 Ca 0.20 -0.84 -0.05 0.00 -0.13 0.00 0.00 55.73 54.91 3ne1 s ARG 96 Cb -0.13 -2.70 -0.04 0.00 -1.56 0.00 0.00 34.95 30.52 3ne1 s ARG 96 CO 0.10 -0.25 0.06 -0.51 -0.81 0.00 0.00 175.30 173.89 3ne1 s LEU 97 N 1.31 3.92 0.07 -0.88 1.02 -1.26 0.18 118.68 123.04 3ne1 s LEU 97 Ca 0.04 0.24 0.03 0.00 0.02 0.00 0.00 54.13 54.46 3ne1 s LEU 97 Cb -0.14 -1.94 -0.03 0.00 0.02 0.00 0.00 46.19 44.10 3ne1 s LEU 97 CO -0.10 0.33 -0.10 0.42 0.02 0.00 0.00 176.35 176.92 3ne1 s THR 98 N -0.58 0.81 0.00 5.49 -4.23 -1.05 -4.81 115.64 111.27 3ne1 s THR 98 Ca 0.11 -1.31 0.00 0.00 -1.18 0.00 0.00 61.69 59.31 3ne1 s THR 98 Cb -0.12 -0.96 0.00 0.00 1.34 0.00 0.00 72.50 72.76 3ne1 s THR 98 CO 0.02 -0.40 0.00 0.61 -0.54 0.00 0.00 174.62 174.32 3ne1 n GLY 99 N 1.14 -0.76 0.22 3.99 0.00 -1.26 -4.12 105.19 104.39 3ne1 n GLY 99 Ca -0.20 -1.31 -0.01 0.00 0.00 0.00 0.00 46.02 44.49 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 0.00 0.43 -0.79 4.61 0.00 -1.98 -2.38 119.26 119.15 3ne1 h ALA 100 Ca 0.00 0.20 0.03 0.00 0.00 0.00 0.00 54.91 55.14 3ne1 h ALA 100 Cb 0.00 0.37 -0.05 0.00 0.00 0.00 0.00 17.79 18.12 3ne1 h ALA 100 CO 0.00 -0.42 0.51 0.82 0.00 0.00 0.00 179.25 180.16 3ne1 h ILE 101 N 0.04 1.13 -0.56 0.00 2.04 -1.95 0.43 117.51 118.63 3ne1 h ILE 101 Ca 0.28 -0.34 0.03 0.00 1.00 0.00 0.00 64.86 65.82 3ne1 h ILE 101 Cb 0.43 0.05 -0.03 0.00 -0.74 0.00 0.00 36.82 36.53 3ne1 h ILE 101 CO -0.54 0.18 0.37 0.00 0.00 0.00 0.00 178.15 178.17 3ne1 h ALA 102 N 1.33 1.70 -0.08 1.87 0.00 -1.60 0.89 119.26 123.37 3ne1 h ALA 102 Ca 0.31 -0.03 -0.07 0.00 0.00 0.00 0.00 54.91 55.12 3ne1 h ALA 102 Cb -0.00 -0.19 0.00 0.00 0.00 0.00 0.00 17.79 17.60 3ne1 h ALA 102 CO -0.11 0.25 -0.23 0.93 0.00 0.00 0.00 179.25 180.09 3ne1 h GLU 103 N 0.67 0.30 -0.58 0.00 4.39 -0.24 0.10 114.58 119.21 3ne1 h GLU 103 Ca 0.22 -0.21 -0.04 0.00 0.34 0.00 0.00 59.36 59.67 3ne1 h GLU 103 Cb 0.06 0.03 -0.03 0.00 -0.10 0.00 0.00 28.75 28.72 3ne1 h GLU 103 CO -0.06 0.83 0.22 1.88 -1.16 0.00 0.00 179.01 180.72 3ne1 h TYR 104 N -0.19 0.90 -0.67 4.33 0.99 0.97 -1.10 116.97 122.21 3ne1 h TYR 104 Ca -0.01 -0.07 -0.14 0.00 2.00 0.00 0.00 58.73 60.51 3ne1 h TYR 104 Cb 0.85 -0.27 -0.08 0.00 1.00 0.00 0.00 36.73 38.23 3ne1 h TYR 104 CO 0.12 0.73 0.18 1.28 -0.00 0.00 0.00 178.16 180.47 3ne1 n LEU 105 N -4.46 5.86 -0.05 3.88 4.77 0.30 -4.72 117.00 122.57 3ne1 n LEU 105 Ca 0.03 -3.02 -0.01 0.00 -0.03 0.00 0.00 56.01 52.98 3ne1 n LEU 105 Cb 0.17 -0.72 -0.01 0.00 -2.33 0.00 0.00 43.42 40.53 3ne1 n LEU 105 CO 0.39 0.73 0.24 0.00 -1.33 0.00 0.00 177.39 177.42 3ne1 n ALA 106 N 0.12 -0.07 -1.41 -1.18 0.00 0.35 -1.32 120.51 116.99 3ne1 n ALA 106 Ca 0.35 0.10 -0.13 0.00 0.00 0.00 0.00 53.44 53.76 3ne1 n ALA 106 Cb 1.30 0.17 0.18 0.00 0.00 0.00 0.00 19.45 21.09 3ne1 n ALA 106 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.50 174.03 3ne1 n ASP 107 N -2.98 3.26 -4.78 0.00 -0.08 -1.26 -4.95 116.55 105.76 3ne1 n ASP 107 Ca 0.00 -3.74 -0.39 0.00 -1.51 0.00 0.00 54.79 49.15 3ne1 n ASP 107 Cb 0.03 -0.71 -0.06 0.00 2.34 0.00 0.00 41.12 42.72 3ne1 n ASP 107 CO 0.00 0.00 0.00 -0.69 0.12 0.00 0.00 177.20 176.63 3ne1 s VAL 108 N -3.42 4.34 -0.16 5.18 1.01 -0.44 -2.82 120.40 124.08 3ne1 s VAL 108 Ca 0.50 1.73 -0.08 0.00 0.00 0.00 0.00 61.98 64.13 3ne1 s VAL 108 Cb 0.44 -4.13 -0.04 0.00 0.00 0.00 0.00 36.38 32.64 3ne1 s VAL 108 CO 0.03 0.48 0.10 -0.89 0.00 0.00 0.00 175.10 174.82 3ne1 s THR 109 N -1.21 5.15 -0.19 3.92 2.01 -0.69 -4.95 115.64 119.68 3ne1 s THR 109 Ca 0.38 0.09 -0.06 0.00 0.31 0.00 0.00 61.69 62.41 3ne1 s THR 109 Cb -0.23 -3.30 -0.03 0.00 0.01 0.00 0.00 72.50 68.95 3ne1 s THR 109 CO 0.26 0.51 0.02 -0.63 -0.69 0.00 0.00 174.62 174.09 3ne1 s ILE 110 N -0.15 4.23 -0.19 1.82 1.09 -1.26 -1.03 121.20 125.71 3ne1 s ILE 110 Ca 0.09 -0.23 -0.08 0.00 -1.10 0.00 0.00 60.65 59.34 3ne1 s ILE 110 Cb -0.12 -2.90 -0.04 0.00 -1.06 0.00 0.00 42.46 38.34 3ne1 s ILE 110 CO 0.01 0.45 0.07 -1.00 -0.10 0.00 0.00 174.94 174.36 3ne1 s HIS 111 N 0.69 3.24 0.10 3.97 3.76 0.18 -4.77 115.29 122.46 3ne1 s HIS 111 Ca 0.01 0.04 0.10 0.00 -0.15 0.00 0.00 55.06 55.06 3ne1 s HIS 111 Cb -0.14 -2.10 -0.04 0.00 1.11 0.00 0.00 32.58 31.41 3ne1 s HIS 111 CO 0.02 0.11 -0.26 0.14 -0.85 0.00 0.00 174.74 173.90 3ne1 s VAL 112 N 0.51 2.11 0.12 -0.90 -7.23 -1.26 -0.56 120.40 113.18 3ne1 s VAL 112 Ca 0.03 -1.60 0.08 0.00 -1.81 0.00 0.00 61.98 58.68 3ne1 s VAL 112 Cb -0.13 -1.86 -0.04 0.00 0.56 0.00 0.00 36.38 34.92 3ne1 s VAL 112 CO 0.01 0.14 -0.20 -0.55 -0.31 0.00 0.00 175.10 174.19 3ne1 s SER 113 N -1.78 2.53 0.27 4.85 0.15 -0.40 -4.91 113.70 114.41 3ne1 s SER 113 Ca 0.12 -0.73 0.12 0.00 0.70 0.00 0.00 55.95 56.15 3ne1 s SER 113 Cb -0.10 -0.14 -0.05 0.00 -1.71 0.00 0.00 66.02 64.02 3ne1 s SER 113 CO 0.05 0.02 -0.18 -0.76 1.20 0.00 0.00 173.24 173.57 3ne1 s LEU 114 N -2.11 2.65 -0.11 3.45 1.02 -1.26 -1.70 118.68 120.62 3ne1 s LEU 114 Ca 0.09 -0.97 -0.30 0.00 0.02 0.00 0.00 54.13 52.96 3ne1 s LEU 114 Cb -0.09 -1.18 0.12 0.00 0.02 0.00 0.00 46.19 45.06 3ne1 s LEU 114 CO 0.05 0.04 0.99 0.28 0.02 0.00 0.00 176.35 177.73 3ne1 s THR 115 N -2.42 0.00 -0.20 5.49 -1.32 -0.31 -4.97 115.64 111.91 3ne1 s THR 115 Ca 0.29 0.00 -0.07 0.00 -1.21 0.00 0.00 61.69 60.70 3ne1 s THR 115 Cb -0.05 -1.00 0.09 0.00 -1.51 0.00 0.00 72.50 70.03 3ne1 s THR 115 CO 0.15 0.00 0.44 -1.38 -2.21 0.00 0.00 174.62 171.62 3ne1 s HIS 116 N -1.99 -0.82 -0.07 9.09 -3.43 -1.26 0.76 115.29 117.57 3ne1 s HIS 116 Ca 0.02 1.57 0.01 0.00 -0.80 0.00 0.00 55.06 55.86 3ne1 s HIS 116 Cb -0.01 0.34 0.02 0.00 -1.43 0.00 0.00 32.58 31.50 3ne1 s HIS 116 CO -0.03 -0.48 -0.09 -2.00 -2.00 0.00 0.00 174.74 170.14 3ne1 s GLU 117 N 2.53 1.38 5.94 -0.38 -6.30 -0.33 -4.98 118.70 116.57 3ne1 s GLU 117 Ca -0.03 -0.27 0.00 0.00 -2.50 0.00 0.00 54.97 52.17 3ne1 s GLU 117 Cb -0.12 -1.27 0.00 0.00 0.00 0.00 0.00 34.13 32.74 3ne1 s GLU 117 CO -0.13 -0.08 0.00 0.41 0.02 0.00 0.00 175.26 175.48 3ne1 n GLY 118 N 4.18 1.32 0.52 -1.50 0.00 -1.26 0.09 105.19 108.54 3ne1 n GLY 118 Ca -0.20 0.33 0.06 0.00 0.00 0.00 0.00 46.02 46.21 3ne1 n GLY 118 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 3ne1 n ASP 119 N 11.64 1.64 -4.17 1.61 3.85 -1.26 -4.98 116.55 124.87 3ne1 n ASP 119 Ca 0.00 -3.14 -0.25 0.00 -0.71 0.00 0.00 54.79 50.68 3ne1 n ASP 119 Cb 0.00 -0.43 -0.15 0.00 -1.35 0.00 0.00 41.12 39.19 3ne1 n ASP 119 CO 0.00 0.00 0.00 0.42 -1.01 0.00 0.00 177.20 176.61 3ne1 s THR 120 N -2.31 1.42 0.31 2.12 -4.23 0.11 -1.82 115.64 111.25 3ne1 s THR 120 Ca 0.31 -0.77 0.11 0.00 -1.18 0.00 0.00 61.69 60.15 3ne1 s THR 120 Cb 0.30 -1.18 -0.06 0.00 1.34 0.00 0.00 72.50 72.90 3ne1 s THR 120 CO -0.04 0.40 -0.12 0.00 -0.54 0.00 0.00 174.62 174.32 3ne1 s ALA 121 N -0.42 2.91 0.14 3.99 0.00 0.13 -1.18 121.76 127.31 3ne1 s ALA 121 Ca 0.07 -1.94 -0.14 0.00 0.00 0.00 0.00 51.96 49.94 3ne1 s ALA 121 Cb -0.07 -0.24 0.02 0.00 0.00 0.00 0.00 23.12 22.83 3ne1 s ALA 121 CO -0.01 0.19 0.37 0.00 0.00 0.00 0.00 175.76 176.31 3ne1 s ALA 122 N -2.53 -0.69 0.15 0.00 0.00 0.23 -0.53 121.76 118.39 3ne1 s ALA 122 Ca 0.32 -0.28 -0.17 0.00 0.00 0.00 0.00 51.96 51.82 3ne1 s ALA 122 Cb -0.02 0.70 0.04 0.00 0.00 0.00 0.00 23.12 23.84 3ne1 s ALA 122 CO 0.16 -0.65 0.47 0.00 0.00 0.00 0.00 175.76 175.74 3ne1 s ALA 123 N -3.85 -1.03 0.02 0.00 0.00 -0.87 -1.16 121.76 114.88 3ne1 s ALA 123 Ca 0.06 -0.02 0.01 0.00 0.00 0.00 0.00 51.96 52.01 3ne1 s ALA 123 Cb 0.02 0.77 -0.02 0.00 0.00 0.00 0.00 23.12 23.90 3ne1 s ALA 123 CO -0.09 -0.71 -0.04 0.54 0.00 0.00 0.00 175.76 175.46 3ne1 s VAL 124 N -3.82 0.25 0.11 0.00 0.11 -0.69 -1.50 120.40 114.86 3ne1 s VAL 124 Ca 0.05 -0.82 0.03 0.00 -2.93 0.00 0.00 61.98 58.31 3ne1 s VAL 124 Cb 0.01 -0.34 -0.04 0.00 -1.53 0.00 0.00 36.38 34.47 3ne1 s VAL 124 CO -0.09 -0.37 -0.09 0.00 -3.33 0.00 0.00 175.10 171.21 3ne1 s ALA 125 N -1.20 1.17 -0.19 1.54 0.00 0.13 -1.28 121.76 121.93 3ne1 s ALA 125 Ca -0.11 -1.34 -0.07 0.00 0.00 0.00 0.00 51.96 50.43 3ne1 s ALA 125 Cb -0.08 0.08 0.08 0.00 0.00 0.00 0.00 23.12 23.20 3ne1 s ALA 125 CO -0.00 -0.13 0.41 0.42 0.00 0.00 0.00 175.76 176.46 3ne1 s ILE 126 N -3.15 -0.52 -0.11 0.00 1.09 0.27 -1.56 121.20 117.23 3ne1 s ILE 126 Ca 0.11 0.16 0.03 0.00 -1.10 0.00 0.00 60.65 59.85 3ne1 s ILE 126 Cb 0.02 -0.65 -0.00 0.00 -1.06 0.00 0.00 42.46 40.77 3ne1 s ILE 126 CO -0.01 0.07 -0.22 -0.76 -0.10 0.00 0.00 174.94 173.92 3ne1 s LEU 127 N 2.37 2.23 0.09 2.97 1.02 -0.53 -0.65 118.68 126.18 3ne1 s LEU 127 Ca -0.03 -0.51 0.07 0.00 0.02 0.00 0.00 54.13 53.68 3ne1 s LEU 127 Cb -0.11 -1.45 -0.03 0.00 0.02 0.00 0.00 46.19 44.61 3ne1 s LEU 127 CO -0.13 0.16 -0.17 -1.61 0.02 0.00 0.00 176.35 174.62 3ne1 s GLU 128 N 0.36 1.00 0.32 1.70 2.02 -0.20 0.62 118.70 124.52 3ne1 s GLU 128 Ca -0.17 -1.10 -0.10 0.00 0.02 0.00 0.00 54.97 53.62 3ne1 s GLU 128 Cb -0.17 -1.12 -0.07 0.00 0.10 0.00 0.00 34.13 32.87 3ne1 s GLU 128 CO 0.08 0.25 0.67 0.00 0.02 0.00 0.00 175.26 176.28 3ne1 s ALA 129 N -1.34 3.44 -0.68 5.21 0.00 -1.02 -1.70 121.76 125.67 3ne1 s ALA 129 Ca 0.04 -0.22 0.00 0.00 0.00 0.00 0.00 51.96 51.78 3ne1 s ALA 129 Cb -0.09 -2.59 0.00 0.00 0.00 0.00 0.00 23.12 20.44 3ne1 s ALA 129 CO 0.03 0.24 0.17 -0.35 0.00 0.00 0.00 175.76 175.85