#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1v4r s PRO 2 N 0.00 2.72 0.29 2.12 0.02 -1.26 -5.05 135.00 133.84 1v4r s PRO 2 Ca 0.00 1.03 -0.07 0.00 0.02 0.00 0.00 61.00 61.98 1v4r s PRO 2 Cb 0.00 -1.96 -0.06 0.00 0.02 0.00 0.00 34.50 32.50 1v4r s PRO 2 CO 0.00 -1.27 0.59 1.52 -0.33 0.00 0.00 177.00 177.50 1v4r s TYR 3 N -2.99 3.46 -0.03 6.54 1.13 -1.26 -4.81 117.35 119.39 1v4r s TYR 3 Ca 0.59 0.77 -0.15 0.00 -1.41 0.00 0.00 57.07 56.87 1v4r s TYR 3 Cb -0.15 -2.20 -0.05 0.00 -1.10 0.00 0.00 41.96 38.46 1v4r s TYR 3 CO 0.55 0.15 0.41 0.21 -2.51 0.00 0.00 175.55 174.36 1v4r s LYS 4 N -3.41 3.99 0.38 -3.49 2.20 -0.60 -5.03 119.74 113.78 1v4r s LYS 4 Ca 0.46 0.39 -0.24 0.00 -0.36 0.00 0.00 55.97 56.22 1v4r s LYS 4 Cb -0.11 -3.26 -0.10 0.00 -1.51 0.00 0.00 37.83 32.85 1v4r s LYS 4 CO 0.28 0.59 0.98 0.00 -0.36 0.00 0.00 175.35 176.83 1v4r s ALA 5 N -0.75 3.12 -0.26 3.13 0.00 -1.26 -4.14 121.76 121.60 1v4r s ALA 5 Ca 0.23 0.53 -0.29 0.00 0.00 0.00 0.00 51.96 52.44 1v4r s ALA 5 Cb -0.16 -3.20 0.00 0.00 0.00 0.00 0.00 23.12 19.76 1v4r s ALA 5 CO 0.12 0.05 1.18 -2.14 0.00 0.00 0.00 175.76 174.97 1v4r s PRO 6 N -2.54 4.09 0.00 0.00 0.02 -1.24 -4.68 135.00 130.65 1v4r s PRO 6 Ca 0.56 1.31 0.00 0.00 0.02 0.00 0.00 61.00 62.89 1v4r s PRO 6 Cb -0.16 -3.77 0.00 0.00 0.02 0.00 0.00 34.50 30.59 1v4r s PRO 6 CO 0.21 -0.88 0.00 -1.91 -0.33 0.00 0.00 177.00 174.10 1v4r n GLU 7 N 6.85 2.09 -0.97 5.54 0.00 -1.26 -4.88 120.64 128.00 1v4r n GLU 7 Ca 0.13 0.00 -0.29 0.00 0.00 0.00 0.00 57.16 57.00 1v4r n GLU 7 Cb 0.46 0.00 -0.02 0.00 0.00 0.00 0.00 31.44 31.88 1v4r n GLU 7 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 1v4r n GLY 8 N 5.00 3.54 3.70 8.31 0.00 -1.26 -4.82 105.19 119.66 1v4r n GLY 8 Ca 0.00 -1.11 -0.31 0.00 0.00 0.00 0.00 46.02 44.60 1v4r n GLY 8 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1v4r s LYS 9 N 3.00 2.13 0.00 1.61 -2.85 -1.26 -5.16 119.74 117.21 1v4r s LYS 9 Ca 0.51 -2.35 0.00 0.00 -1.00 0.00 0.00 55.97 53.13 1v4r s LYS 9 Cb 0.13 -1.30 0.00 0.00 -2.06 0.00 0.00 37.83 34.61 1v4r s LYS 9 CO -0.04 -0.39 0.00 0.41 0.10 0.00 0.00 175.35 175.43 1v4r n GLY 10 N -1.18 5.43 0.02 0.59 0.00 -1.26 -5.01 105.19 103.78 1v4r n GLY 10 Ca -0.16 -1.20 0.08 0.00 0.00 0.00 0.00 46.02 44.74 1v4r n GLY 10 CO 0.00 0.00 0.00 1.58 0.00 0.00 0.00 173.32 174.90 1v4r n TYR 11 N 0.00 0.12 0.37 1.61 4.11 -1.26 -2.68 117.16 119.42 1v4r n TYR 11 Ca 0.00 0.05 0.13 0.00 -0.00 0.00 0.00 57.90 58.08 1v4r n TYR 11 Cb 0.00 -0.57 0.35 0.00 -0.00 0.00 0.00 39.34 39.11 1v4r n TYR 11 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.86 176.86 1v4r h ALA 12 N 2.52 1.00 -0.12 -3.48 0.00 -1.95 -2.60 119.26 114.63 1v4r h ALA 12 Ca 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 54.91 54.84 1v4r h ALA 12 Cb 0.30 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.09 1v4r h ALA 12 CO 0.00 0.00 -0.21 0.22 0.00 0.00 0.00 179.25 179.26 1v4r h ASP 13 N 0.00 0.40 -0.98 0.00 3.58 -1.92 -2.72 116.42 114.78 1v4r h ASP 13 Ca 0.00 -0.54 0.01 0.00 0.42 0.00 0.00 57.03 56.92 1v4r h ASP 13 Cb 0.79 -0.11 -0.05 0.00 1.72 0.00 0.00 39.33 41.68 1v4r h ASP 13 CO 0.00 0.87 0.65 0.58 -2.88 0.00 0.00 179.24 178.46 1v4r h VAL 14 N -0.05 1.25 -0.70 2.25 2.07 -1.68 -1.73 116.25 117.66 1v4r h VAL 14 Ca 0.01 -0.46 0.05 0.00 0.82 0.00 0.00 66.70 67.13 1v4r h VAL 14 Cb 0.79 -0.20 -0.05 0.00 -1.52 0.00 0.00 31.29 30.31 1v4r h VAL 14 CO 0.05 0.24 0.41 0.00 0.02 0.00 0.00 177.57 178.29 1v4r h ALA 15 N 1.36 0.94 -0.44 1.67 0.00 -1.44 -0.86 119.26 120.48 1v4r h ALA 15 Ca 0.36 0.01 -0.01 0.00 0.00 0.00 0.00 54.91 55.26 1v4r h ALA 15 Cb -0.14 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 17.46 1v4r h ALA 15 CO -0.08 0.11 0.22 1.15 0.00 0.00 0.00 179.25 180.65 1v4r h THR 16 N 0.76 1.15 -0.27 0.00 2.02 -1.00 -1.57 112.91 113.99 1v4r h THR 16 Ca 0.31 -0.41 -0.06 0.00 0.77 0.00 0.00 66.41 67.01 1v4r h THR 16 Cb 0.15 0.58 -0.01 0.00 -1.74 0.00 0.00 68.15 67.13 1v4r h THR 16 CO -0.16 0.17 -0.07 -0.74 0.37 0.00 0.00 175.52 175.08 1v4r h HIS 17 N 0.62 0.59 -0.15 3.16 6.17 -0.57 -3.07 115.15 121.90 1v4r h HIS 17 Ca 0.16 -0.13 -0.05 0.00 0.71 0.00 0.00 60.37 61.05 1v4r h HIS 17 Cb 0.06 -0.14 -0.00 0.00 2.52 0.00 0.00 27.41 29.84 1v4r h HIS 17 CO 0.00 0.74 -0.11 0.74 0.71 0.00 0.00 177.93 180.01 1v4r h PHE 18 N 0.28 0.40 0.00 5.26 -1.00 -0.80 -1.83 116.94 119.25 1v4r h PHE 18 Ca 0.07 -0.11 0.00 0.00 2.81 0.00 0.00 57.97 60.73 1v4r h PHE 18 Cb 0.55 -0.09 0.00 0.00 3.61 0.00 0.00 35.95 40.02 1v4r h PHE 18 CO 0.05 0.71 0.00 0.00 -1.61 0.00 0.00 178.31 177.46 1v4r h ARG 19 N -0.01 0.00 0.00 1.51 3.08 -1.38 -1.07 114.38 116.51 1v4r h ARG 19 Ca 0.03 0.00 -0.12 0.00 0.07 0.00 0.00 59.98 59.96 1v4r h ARG 19 Cb 0.62 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 30.65 1v4r h ARG 19 CO 0.03 0.00 -0.67 1.15 -1.07 0.00 0.00 179.97 179.41 1v4r h THR 20 N 0.00 1.14 0.00 2.04 2.02 -1.37 -3.39 112.91 113.35 1v4r h THR 20 Ca 0.00 -2.11 -0.02 0.00 0.77 0.00 0.00 66.41 65.05 1v4r h THR 20 Cb 0.05 2.41 -0.00 0.00 -1.74 0.00 0.00 68.15 68.86 1v4r h THR 20 CO 0.00 0.39 -0.11 0.17 0.37 0.00 0.00 175.52 176.34 1v4r h LEU 21 N -1.00 0.00 -0.39 2.58 8.10 -0.71 -3.00 115.31 120.89 1v4r h LEU 21 Ca -0.18 0.00 -0.00 0.00 0.11 0.00 0.00 57.88 57.81 1v4r h LEU 21 Cb 1.07 0.00 -0.02 0.00 -0.44 0.00 0.00 40.66 41.27 1v4r h LEU 21 CO -0.11 0.11 0.23 0.40 -4.11 0.00 0.00 178.44 174.96 1v4r h ILE 22 N 0.00 1.13 -0.03 0.15 1.08 -1.42 -1.57 117.51 116.86 1v4r h ILE 22 Ca -0.00 -0.32 0.00 0.00 -0.39 0.00 0.00 64.86 64.15 1v4r h ILE 22 Cb 0.68 0.65 0.00 0.00 -3.07 0.00 0.00 36.82 35.07 1v4r h ILE 22 CO 0.01 0.14 0.00 2.29 -0.69 0.00 0.00 178.15 179.90 1v4r n LYS 23 N -4.77 1.35 -0.90 2.37 2.85 -1.15 -3.39 118.16 114.52 1v4r n LYS 23 Ca 0.00 -0.52 -0.07 0.00 -1.05 0.00 0.00 58.31 56.67 1v4r n LYS 23 Cb 0.06 -1.45 0.25 0.00 -0.65 0.00 0.00 35.03 33.24 1v4r n LYS 23 CO 0.00 0.00 0.00 0.45 -0.05 0.00 0.00 177.40 177.80 1v4r n SER 24 N -0.35 4.35 -0.49 -5.58 2.88 -0.59 -4.92 113.62 108.92 1v4r n SER 24 Ca 0.20 -3.07 0.00 0.00 -1.33 0.00 0.00 58.87 54.66 1v4r n SER 24 Cb 0.23 -0.72 0.00 0.00 -0.75 0.00 0.00 64.21 62.96 1v4r n SER 24 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1v4r n GLY 25 N -0.17 -0.04 0.11 0.46 0.00 -1.22 -4.64 105.19 99.69 1v4r n GLY 25 Ca 0.37 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 46.24 1v4r n GLY 25 CO 0.00 0.00 0.00 1.05 0.00 0.00 0.00 173.32 174.37 1v4r h GLU 26 N 0.00 0.18 -2.79 1.61 4.11 -1.83 -3.34 114.58 112.52 1v4r h GLU 26 Ca 0.00 -0.31 -0.71 0.00 0.07 0.00 0.00 59.36 58.40 1v4r h GLU 26 Cb 0.07 0.12 -0.34 0.00 0.50 0.00 0.00 28.75 29.09 1v4r h GLU 26 CO 0.00 1.00 0.11 1.28 0.07 0.00 0.00 179.01 181.47 1v4r n LEU 27 N -3.37 5.00 -4.73 3.06 4.32 -1.23 -5.07 117.00 114.97 1v4r n LEU 27 Ca -0.17 -5.27 -0.35 0.00 -0.02 0.00 0.00 56.01 50.21 1v4r n LEU 27 Cb 1.04 -1.04 0.08 0.00 -1.62 0.00 0.00 43.42 41.88 1v4r n LEU 27 CO 0.48 1.77 0.81 0.00 -1.22 0.00 0.00 177.39 179.23 1v4r s ALA 28 N -2.31 2.24 -0.10 -1.18 0.00 -1.26 -4.66 121.76 114.49 1v4r s ALA 28 Ca 0.33 0.89 -0.30 0.00 0.00 0.00 0.00 51.96 52.88 1v4r s ALA 28 Cb 0.05 -3.46 -0.02 0.00 0.00 0.00 0.00 23.12 19.69 1v4r s ALA 28 CO 0.01 -1.68 1.22 -2.14 0.00 0.00 0.00 175.76 173.16 1v4r s PRO 29 N -3.81 4.31 0.00 0.00 0.02 -1.26 -2.52 135.00 131.74 1v4r s PRO 29 Ca 0.75 1.66 0.00 0.00 0.02 0.00 0.00 61.00 63.43 1v4r s PRO 29 Cb -0.29 -3.64 0.00 0.00 0.02 0.00 0.00 34.50 30.60 1v4r s PRO 29 CO 0.43 -0.55 0.00 0.41 -0.33 0.00 0.00 177.00 176.96 1v4r n GLY 30 N 3.46 1.47 3.97 0.52 0.00 0.21 -4.94 105.19 109.88 1v4r n GLY 30 Ca 0.12 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.93 1v4r n GLY 30 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1v4r s ASP 31 N -1.94 6.21 0.74 1.61 2.15 -1.05 -4.87 116.67 119.51 1v4r s ASP 31 Ca 0.00 0.13 -0.10 0.00 0.43 0.00 0.00 52.55 53.00 1v4r s ASP 31 Cb 0.00 -1.76 0.05 0.00 -0.30 0.00 0.00 42.92 40.91 1v4r s ASP 31 CO 0.00 -0.24 1.10 0.42 -0.17 0.00 0.00 175.17 176.28 1v4r s THR 32 N -2.14 2.67 0.35 1.71 -4.23 -1.26 0.27 115.64 113.01 1v4r s THR 32 Ca 0.38 0.10 -0.28 0.00 -1.18 0.00 0.00 61.69 60.72 1v4r s THR 32 Cb -0.09 -3.19 -0.10 0.00 1.34 0.00 0.00 72.50 70.45 1v4r s THR 32 CO 0.32 -0.24 1.36 -0.76 -0.54 0.00 0.00 174.62 174.75 1v4r s LEU 33 N -5.40 4.39 0.78 4.79 2.01 0.32 -4.57 118.68 121.01 1v4r s LEU 33 Ca 0.60 2.79 -0.12 0.00 0.01 0.00 0.00 54.13 57.41 1v4r s LEU 33 Cb -0.11 -3.66 0.06 0.00 0.01 0.00 0.00 46.19 42.49 1v4r s LEU 33 CO 0.49 -0.64 1.11 -2.16 1.01 0.00 0.00 176.35 176.16 1v4r s PRO 34 N -1.89 2.23 0.63 1.29 0.04 -1.26 -5.01 135.00 131.02 1v4r s PRO 34 Ca 0.50 0.51 -0.14 0.00 0.04 0.00 0.00 61.00 61.91 1v4r s PRO 34 Cb -0.42 -1.95 -0.02 0.00 0.04 0.00 0.00 34.50 32.16 1v4r s PRO 34 CO 0.56 -1.49 1.06 -1.12 0.04 0.00 0.00 177.00 176.05 1v4r s SER 35 N -4.11 5.62 0.63 6.66 0.01 -1.26 -4.90 113.70 116.35 1v4r s SER 35 Ca 0.60 1.78 0.28 0.00 1.31 0.00 0.00 55.95 59.92 1v4r s SER 35 Cb -0.13 -2.52 1.51 0.00 0.21 0.00 0.00 66.02 65.08 1v4r s SER 35 CO 0.53 -1.28 1.88 -0.37 0.41 0.00 0.00 173.24 174.41 1v4r h VAL 36 N 0.11 0.17 0.06 3.43 -1.51 -1.96 -2.22 116.25 114.33 1v4r h VAL 36 Ca -0.46 0.00 0.02 0.00 -1.23 0.00 0.00 66.70 65.03 1v4r h VAL 36 Cb 1.22 0.62 -0.03 0.00 -2.13 0.00 0.00 31.29 30.98 1v4r h VAL 36 CO 0.57 0.00 -0.16 0.00 -1.23 0.00 0.00 177.57 176.75 1v4r h ALA 37 N 1.35 -0.24 -0.20 5.19 0.00 -1.97 0.26 119.26 123.65 1v4r h ALA 37 Ca 0.10 -0.01 0.05 0.00 0.00 0.00 0.00 54.91 55.05 1v4r h ALA 37 Cb 0.94 0.26 -0.01 0.00 0.00 0.00 0.00 17.79 18.99 1v4r h ALA 37 CO -0.00 -0.67 0.15 -0.44 0.00 0.00 0.00 179.25 178.28 1v4r h ASP 38 N -0.29 0.03 0.00 0.00 3.32 -1.77 0.17 116.42 117.88 1v4r h ASP 38 Ca 0.03 -0.00 -0.00 0.00 0.02 0.00 0.00 57.03 57.08 1v4r h ASP 38 Cb 0.33 -0.01 -0.00 0.00 0.22 0.00 0.00 39.33 39.87 1v4r h ASP 38 CO -0.11 0.02 -0.00 0.40 -1.72 0.00 0.00 179.24 177.82 1v4r h ILE 39 N 0.03 0.05 0.00 0.35 5.03 -1.57 -3.36 117.51 118.04 1v4r h ILE 39 Ca 0.10 -1.04 0.00 0.00 -0.12 0.00 0.00 64.86 63.80 1v4r h ILE 39 Cb 0.34 0.10 0.00 0.00 -3.03 0.00 0.00 36.82 34.24 1v4r h ILE 39 CO -0.00 0.02 0.00 0.08 -0.68 0.00 0.00 178.15 177.56 1v4r h ARG 40 N -1.00 0.00 0.05 2.37 0.11 -0.16 0.17 114.38 115.92 1v4r h ARG 40 Ca -0.00 0.00 -0.28 0.00 0.10 0.00 0.00 59.98 59.80 1v4r h ARG 40 Cb 0.03 0.00 0.02 0.00 1.11 0.00 0.00 29.97 31.13 1v4r h ARG 40 CO -0.00 0.00 -1.13 0.00 0.10 0.00 0.00 179.97 178.94 1v4r h ALA 41 N 2.01 0.08 0.05 0.08 0.00 -0.86 -3.24 119.26 117.39 1v4r h ALA 41 Ca 0.00 -0.73 -0.00 0.00 0.00 0.00 0.00 54.91 54.18 1v4r h ALA 41 Cb 0.95 0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.81 1v4r h ALA 41 CO 0.00 0.70 -0.02 1.96 0.00 0.00 0.00 179.25 181.88 1v4r h GLN 42 N 0.34 -0.07 -5.18 0.00 1.08 -1.69 -1.60 115.11 108.00 1v4r h GLN 42 Ca -0.15 0.00 -0.67 0.00 -1.45 0.00 0.00 58.65 56.39 1v4r h GLN 42 Cb 1.78 0.02 -0.17 0.00 -0.05 0.00 0.00 27.48 29.06 1v4r h GLN 42 CO 0.22 -0.04 0.19 -0.06 -0.95 0.00 0.00 178.83 178.18 1v4r s PHE 43 N -1.69 2.97 -0.75 2.96 0.40 0.60 -4.60 117.98 117.87 1v4r s PHE 43 Ca -0.01 -0.44 -0.26 0.00 -0.60 0.00 0.00 56.93 55.63 1v4r s PHE 43 Cb 0.00 -3.71 -0.13 0.00 0.51 0.00 0.00 43.02 39.69 1v4r s PHE 43 CO 0.03 -1.14 2.40 0.20 0.70 0.00 0.00 175.22 177.41 1v4r s GLY 44 N 2.80 -0.75 0.37 4.36 0.00 -1.22 -3.57 107.32 109.31 1v4r s GLY 44 Ca 0.19 -0.69 0.05 0.00 0.00 0.00 0.00 44.72 44.27 1v4r s GLY 44 CO 0.13 4.20 0.20 -1.34 0.00 0.00 0.00 173.10 176.29 1v4r s VAL 45 N 14.34 0.30 0.04 1.40 -7.23 -1.23 -3.69 120.40 124.33 1v4r s VAL 45 Ca 0.93 -2.00 0.00 0.00 -1.81 0.00 0.00 61.98 59.10 1v4r s VAL 45 Cb -0.13 -2.41 0.01 0.00 0.56 0.00 0.00 36.38 34.40 1v4r s VAL 45 CO 0.10 0.00 0.05 0.00 -0.31 0.00 0.00 175.10 174.95 1v4r n ALA 46 N -0.76 0.03 0.12 1.32 0.00 -1.26 -4.72 120.51 115.24 1v4r n ALA 46 Ca 0.00 -0.11 -0.24 0.00 0.00 0.00 0.00 53.44 53.09 1v4r n ALA 46 Cb 0.64 0.02 -0.14 0.00 0.00 0.00 0.00 19.45 19.97 1v4r n ALA 46 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1v4r h ALA 47 N -0.14 -0.08 0.00 0.00 0.00 -2.01 -3.10 119.26 113.92 1v4r h ALA 47 Ca -0.02 -0.81 -0.05 0.00 0.00 0.00 0.00 54.91 54.04 1v4r h ALA 47 Cb 0.07 0.14 -0.01 0.00 0.00 0.00 0.00 17.79 18.00 1v4r h ALA 47 CO 0.02 0.68 -0.22 0.87 0.00 0.00 0.00 179.25 180.60 1v4r h LYS 48 N 0.21 0.00 -0.52 0.00 1.57 -1.98 -3.06 116.57 112.79 1v4r h LYS 48 Ca -0.22 0.00 -0.07 0.00 -1.87 0.00 0.00 60.65 58.49 1v4r h LYS 48 Cb 2.03 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 34.32 1v4r h LYS 48 CO 0.26 0.22 0.05 1.15 -0.57 0.00 0.00 179.45 180.55 1v4r h THR 49 N 0.00 1.26 0.55 -0.16 2.02 -1.94 -1.14 112.91 113.50 1v4r h THR 49 Ca -0.00 -1.01 -0.02 0.00 0.77 0.00 0.00 66.41 66.14 1v4r h THR 49 Cb 0.98 0.90 0.00 0.00 -1.74 0.00 0.00 68.15 68.29 1v4r h THR 49 CO 0.03 0.36 -0.29 0.58 0.37 0.00 0.00 175.52 176.57 1v4r h VAL 50 N 0.76 0.41 0.00 3.16 2.07 -1.46 -2.45 116.25 118.73 1v4r h VAL 50 Ca 0.15 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.67 1v4r h VAL 50 Cb 0.46 0.41 0.00 0.00 -1.52 0.00 0.00 31.29 30.63 1v4r h VAL 50 CO 0.02 0.00 0.00 -0.24 0.02 0.00 0.00 177.57 177.37 1v4r n SER 51 N -5.43 0.29 0.09 0.57 2.88 -1.17 -2.19 113.62 108.64 1v4r n SER 51 Ca -0.12 0.59 -0.18 0.00 -1.33 0.00 0.00 58.87 57.83 1v4r n SER 51 Cb 0.33 -0.64 -0.14 0.00 -0.75 0.00 0.00 64.21 63.00 1v4r n SER 51 CO 0.00 0.00 0.00 -0.09 -1.23 0.00 0.00 175.04 173.72 1v4r h ARG 52 N 0.00 0.30 0.00 -1.46 9.65 -0.74 -3.28 114.38 118.85 1v4r h ARG 52 Ca 0.00 -0.51 -0.15 0.00 -1.10 0.00 0.00 59.98 58.23 1v4r h ARG 52 Cb 0.21 0.19 -0.02 0.00 -1.39 0.00 0.00 29.97 28.96 1v4r h ARG 52 CO 0.00 1.20 -0.70 0.00 2.80 0.00 0.00 179.97 183.26 1v4r h ALA 53 N 0.47 0.82 -1.06 2.80 0.00 -1.14 -3.26 119.26 117.89 1v4r h ALA 53 Ca -0.21 -0.64 0.29 0.00 0.00 0.00 0.00 54.91 54.35 1v4r h ALA 53 Cb 2.02 -0.11 -0.06 0.00 0.00 0.00 0.00 17.79 19.64 1v4r h ALA 53 CO 0.19 0.88 0.73 -0.07 0.00 0.00 0.00 179.25 180.98 1v4r h LEU 54 N 0.00 0.16 -1.54 0.00 3.38 -1.57 0.43 115.31 116.17 1v4r h LEU 54 Ca -0.01 0.03 -0.05 0.00 0.09 0.00 0.00 57.88 57.94 1v4r h LEU 54 Cb 1.26 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 42.00 1v4r h LEU 54 CO 0.09 0.03 -0.24 0.00 0.09 0.00 0.00 178.44 178.41 1v4r h ALA 55 N 1.52 1.46 0.00 1.53 0.00 -1.73 -2.11 119.26 119.93 1v4r h ALA 55 Ca 0.54 -0.22 -0.15 0.00 0.00 0.00 0.00 54.91 55.07 1v4r h ALA 55 Cb 1.84 -0.04 -0.03 0.00 0.00 0.00 0.00 17.79 19.57 1v4r h ALA 55 CO -0.11 0.30 -1.38 0.28 0.00 0.00 0.00 179.25 178.35 1v4r n VAL 56 N -4.05 1.12 1.23 0.00 0.31 0.14 -4.04 118.33 113.04 1v4r n VAL 56 Ca -0.02 -0.68 0.12 0.00 -0.01 0.00 0.00 64.34 63.76 1v4r n VAL 56 Cb 0.31 -0.69 0.65 0.00 -0.91 0.00 0.00 33.84 33.19 1v4r n VAL 56 CO 0.00 0.00 0.00 0.18 -1.32 0.00 0.00 176.83 175.69 1v4r n LEU 57 N -2.86 0.00 -0.22 7.52 4.32 -0.18 -1.26 117.00 124.33 1v4r n LEU 57 Ca -0.09 0.25 -0.09 0.00 -0.02 0.00 0.00 56.01 56.06 1v4r n LEU 57 Cb 0.81 -0.25 0.03 0.00 -1.62 0.00 0.00 43.42 42.38 1v4r n LEU 57 CO 0.43 -0.04 0.84 0.07 -1.22 0.00 0.00 177.39 177.46 1v4r h LYS 58 N 0.00 1.08 0.00 3.23 2.10 -1.64 0.29 116.57 121.64 1v4r h LYS 58 Ca 0.00 -0.34 -0.19 0.00 -2.00 0.00 0.00 60.65 58.12 1v4r h LYS 58 Cb 0.21 -0.10 -0.03 0.00 -0.90 0.00 0.00 32.23 31.41 1v4r h LYS 58 CO 0.00 1.04 -1.29 -1.13 -2.00 0.00 0.00 179.45 176.07 1v4r n SER 59 N -4.19 1.87 0.12 7.07 3.41 -1.02 -3.96 113.62 116.93 1v4r n SER 59 Ca 0.03 0.45 -0.22 0.00 -0.26 0.00 0.00 58.87 58.88 1v4r n SER 59 Cb 0.34 -0.89 -0.15 0.00 -0.26 0.00 0.00 64.21 63.25 1v4r n SER 59 CO 0.00 0.00 0.00 -0.33 -0.16 0.00 0.00 175.04 174.55 1v4r h GLU 60 N -1.00 0.43 -0.01 4.33 5.08 -1.31 -3.32 114.58 118.78 1v4r h GLU 60 Ca -0.29 -0.73 0.00 0.00 -1.00 0.00 0.00 59.36 57.34 1v4r h GLU 60 Cb 1.12 0.27 0.00 0.00 0.50 0.00 0.00 28.75 30.64 1v4r h GLU 60 CO -0.18 1.34 -0.19 0.41 -1.00 0.00 0.00 179.01 179.40 1v4r n GLY 61 N 1.69 -0.41 3.40 -3.84 0.00 -0.57 -4.70 105.19 100.76 1v4r n GLY 61 Ca -0.16 -0.42 -0.19 0.00 0.00 0.00 0.00 46.02 45.25 1v4r n GLY 61 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1v4r n LEU 62 N -0.38 -4.67 -4.40 0.99 4.32 0.86 -4.72 117.00 109.00 1v4r n LEU 62 Ca 0.14 -0.75 -0.21 0.00 -0.02 0.00 0.00 56.01 55.17 1v4r n LEU 62 Cb 0.36 -3.02 -0.10 0.00 -1.62 0.00 0.00 43.42 39.03 1v4r n LEU 62 CO 0.23 0.24 -0.43 0.68 -1.22 0.00 0.00 177.39 176.89 1v4r s VAL 63 N -3.42 1.91 0.02 4.08 -7.23 -0.20 -3.19 120.40 112.36 1v4r s VAL 63 Ca 0.33 -2.23 0.04 0.00 -1.81 0.00 0.00 61.98 58.31 1v4r s VAL 63 Cb -0.06 -2.23 -0.02 0.00 0.56 0.00 0.00 36.38 34.64 1v4r s VAL 63 CO 0.76 -0.46 -0.13 -0.55 -0.31 0.00 0.00 175.10 174.41 1v4r s SER 64 N -3.40 1.53 -0.64 4.85 0.15 0.15 -4.31 113.70 112.03 1v4r s SER 64 Ca 0.26 -0.36 -0.26 0.00 0.70 0.00 0.00 55.95 56.29 1v4r s SER 64 Cb -0.00 -0.12 0.04 0.00 -1.71 0.00 0.00 66.02 64.22 1v4r s SER 64 CO 0.10 0.07 1.13 -0.94 1.20 0.00 0.00 173.24 174.80 1v4r s SER 65 N -0.81 6.28 -0.45 5.45 1.04 -1.26 -1.82 113.70 122.14 1v4r s SER 65 Ca 0.02 -0.36 0.05 0.00 0.48 0.00 0.00 55.95 56.14 1v4r s SER 65 Cb -0.07 -2.51 0.42 0.00 0.10 0.00 0.00 66.02 63.97 1v4r s SER 65 CO 0.01 -1.53 1.19 -1.14 0.98 0.00 0.00 173.24 172.74 1v4r n ARG 66 N 8.40 3.40 0.00 4.02 3.00 -1.24 -4.90 116.66 129.34 1v4r n ARG 66 Ca 0.03 -4.38 0.02 0.00 -0.00 0.00 0.00 57.85 53.53 1v4r n ARG 66 Cb 0.48 -2.26 0.15 0.00 0.00 0.00 0.00 32.46 30.83 1v4r n ARG 66 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.63 178.04 1v4r n GLY 67 N -0.52 -0.26 0.10 5.14 0.00 -1.26 0.15 105.19 108.54 1v4r n GLY 67 Ca 0.41 -0.03 -0.16 0.00 0.00 0.00 0.00 46.02 46.24 1v4r n GLY 67 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1v4r h ALA 68 N 2.12 0.01 0.00 4.61 0.00 -2.02 -3.40 119.26 120.58 1v4r h ALA 68 Ca 0.00 -0.52 0.00 0.00 0.00 0.00 0.00 54.91 54.39 1v4r h ALA 68 Cb 0.00 0.03 0.00 0.00 0.00 0.00 0.00 17.79 17.82 1v4r h ALA 68 CO 0.00 0.15 -0.48 1.28 0.00 0.00 0.00 179.25 180.21 1v4r n LEU 69 N -4.43 1.45 0.00 0.00 4.77 -0.62 -5.11 117.00 113.06 1v4r n LEU 69 Ca -0.10 0.50 0.00 0.00 -0.03 0.00 0.00 56.01 56.38 1v4r n LEU 69 Cb 0.57 -0.77 0.00 0.00 -2.33 0.00 0.00 43.42 40.89 1v4r n LEU 69 CO 0.41 -0.45 0.00 0.61 -1.33 0.00 0.00 177.39 176.63 1v4r n GLY 70 N 1.61 0.49 3.74 -0.72 0.00 0.12 -5.11 105.19 105.32 1v4r n GLY 70 Ca -0.07 -0.92 -0.41 0.00 0.00 0.00 0.00 46.02 44.62 1v4r n GLY 70 CO 0.00 0.00 0.00 -1.08 0.00 0.00 0.00 173.32 172.24 1v4r s THR 71 N -2.00 3.25 0.18 2.61 -1.32 -1.26 -3.73 115.64 113.37 1v4r s THR 71 Ca 0.00 1.04 0.04 0.00 -1.21 0.00 0.00 61.69 61.56 1v4r s THR 71 Cb 0.00 -3.66 -0.05 0.00 -1.51 0.00 0.00 72.50 67.28 1v4r s THR 71 CO 0.00 0.16 -0.06 0.68 -2.21 0.00 0.00 174.62 173.19 1v4r s VAL 72 N 0.04 1.10 -0.36 5.08 -7.23 -0.75 -0.52 120.40 117.75 1v4r s VAL 72 Ca 0.56 -2.05 -0.14 0.00 -1.81 0.00 0.00 61.98 58.54 1v4r s VAL 72 Cb -0.36 -2.07 -0.00 0.00 0.56 0.00 0.00 36.38 34.51 1v4r s VAL 72 CO 0.38 -0.56 0.30 -0.69 -0.31 0.00 0.00 175.10 174.22 1v4r s VAL 73 N -3.37 5.24 0.04 1.32 1.01 0.14 0.31 120.40 125.08 1v4r s VAL 73 Ca 0.22 -0.28 0.08 0.00 0.00 0.00 0.00 61.98 61.99 1v4r s VAL 73 Cb 0.04 -3.82 -0.03 0.00 0.00 0.00 0.00 36.38 32.58 1v4r s VAL 73 CO 0.04 -0.14 -0.22 -1.61 0.00 0.00 0.00 175.10 173.18 1v4r s GLU 74 N 1.81 1.50 -1.12 2.72 2.02 -1.19 0.68 118.70 125.12 1v4r s GLU 74 Ca 0.07 -0.96 -0.23 0.00 0.02 0.00 0.00 54.97 53.88 1v4r s GLU 74 Cb -0.18 -1.62 -0.11 0.00 0.10 0.00 0.00 34.13 32.33 1v4r s GLU 74 CO 0.11 0.42 1.94 1.17 0.02 0.00 0.00 175.26 178.91 1v4r n LYS 75 N 1.89 1.49 -2.32 1.61 4.81 -1.26 -3.72 118.16 120.66 1v4r n LYS 75 Ca -0.17 -2.34 -0.43 0.00 -0.87 0.00 0.00 58.31 54.50 1v4r n LYS 75 Cb 0.53 -3.63 -0.02 0.00 0.02 0.00 0.00 35.03 31.93 1v4r n LYS 75 CO 0.00 0.00 0.00 -0.80 1.17 0.00 0.00 177.40 177.77 1v4r s ASN 76 N 6.41 6.67 -0.13 3.14 0.01 -1.26 -4.97 114.94 124.81 1v4r s ASN 76 Ca 0.68 1.49 -0.29 0.00 -0.71 0.00 0.00 52.86 54.03 1v4r s ASN 76 Cb 0.01 -2.54 -0.05 0.00 0.41 0.00 0.00 41.25 39.09 1v4r s ASN 76 CO 0.14 -1.04 1.73 -2.84 -1.51 0.00 0.00 177.10 173.59 1v4r s PRO 77 N 4.12 3.91 -0.65 -0.60 0.02 -1.26 -4.65 135.00 135.89 1v4r s PRO 77 Ca 0.61 2.01 -0.28 0.00 0.02 0.00 0.00 61.00 63.36 1v4r s PRO 77 Cb -0.21 -4.07 0.03 0.00 0.02 0.00 0.00 34.50 30.27 1v4r s PRO 77 CO 0.23 -1.17 1.24 0.42 -0.33 0.00 0.00 177.00 177.39 1v4r s ILE 78 N 5.00 3.88 -1.35 2.83 1.09 -1.26 -3.83 121.20 127.55 1v4r s ILE 78 Ca 0.77 0.68 -0.11 0.00 -1.10 0.00 0.00 60.65 60.89 1v4r s ILE 78 Cb -0.31 -4.81 0.08 0.00 -1.06 0.00 0.00 42.46 36.37 1v4r s ILE 78 CO 0.31 -1.57 0.55 0.52 -0.10 0.00 0.00 174.94 174.66 1v4r n VAL 79 N 6.55 -1.07 -2.96 2.92 0.31 -1.26 -4.88 118.33 117.94 1v4r n VAL 79 Ca 0.06 0.00 -0.43 0.00 -0.01 0.00 0.00 64.34 63.96 1v4r n VAL 79 Cb 0.49 -1.89 -0.05 0.00 -0.91 0.00 0.00 33.84 31.48 1v4r n VAL 79 CO 0.00 0.00 0.00 -0.63 -1.32 0.00 0.00 176.83 174.88 1v4r s ILE 80 N -2.99 4.60 0.24 2.52 -1.09 -1.25 -4.54 121.20 118.68 1v4r s ILE 80 Ca 0.45 0.16 0.00 0.00 -2.23 0.00 0.00 60.65 59.03 1v4r s ILE 80 Cb -0.24 -4.40 0.00 0.00 -1.58 0.00 0.00 42.46 36.24 1v4r s ILE 80 CO 0.56 -0.89 0.00 1.07 -1.23 0.00 0.00 174.94 174.45 1v4r n THR 81 N 6.04 0.00 -3.64 2.92 5.66 -1.26 -5.03 114.28 118.97 1v4r n THR 81 Ca 0.00 0.00 -0.06 0.00 -3.05 0.00 0.00 64.05 60.94 1v4r n THR 81 Cb 0.47 -0.03 -0.06 0.00 -1.55 0.00 0.00 70.33 69.16 1v4r n THR 81 CO 0.00 0.00 0.00 -0.83 -3.05 0.00 0.00 175.07 171.19 1v4r s GLY 82 N -2.17 -0.64 0.56 1.09 0.00 -1.26 -5.17 107.32 99.74 1v4r s GLY 82 Ca 0.00 2.43 0.02 0.00 0.00 0.00 0.00 44.72 47.17 1v4r s GLY 82 CO 0.00 2.54 0.79 0.00 0.00 0.00 0.00 173.10 176.43 1v4r s ALA 83 N 1.87 3.96 -2.07 3.20 0.00 -1.26 -4.99 121.76 122.47 1v4r s ALA 83 Ca -0.09 -1.44 0.14 0.00 0.00 0.00 0.00 51.96 50.57 1v4r s ALA 83 Cb -0.06 -2.01 0.43 0.00 0.00 0.00 0.00 23.12 21.48 1v4r s ALA 83 CO -0.20 -0.81 1.34 -0.25 0.00 0.00 0.00 175.76 175.85 1v4r n ASP 84 N -2.36 2.06 -0.09 0.00 8.00 -1.26 -4.05 116.55 118.85 1v4r n ASP 84 Ca 0.09 -1.94 -0.13 0.00 0.71 0.00 0.00 54.79 53.52 1v4r n ASP 84 Cb 0.60 -0.23 -0.04 0.00 -0.02 0.00 0.00 41.12 41.42 1v4r n ASP 84 CO 0.00 0.00 0.00 -0.09 -0.39 0.00 0.00 177.20 176.72 1v4r h ARG 85 N 2.34 0.71 0.00 -1.24 9.65 -2.04 -3.46 114.38 120.34 1v4r h ARG 85 Ca 0.00 -0.38 0.00 0.00 -1.10 0.00 0.00 59.98 58.50 1v4r h ARG 85 Cb 0.53 0.02 0.00 0.00 -1.39 0.00 0.00 29.97 29.13 1v4r h ARG 85 CO 0.00 0.99 0.00 -0.11 2.80 0.00 0.00 179.97 183.65 1v4r n LEU 86 N -4.26 0.00 -4.51 3.80 7.94 -1.26 -4.39 117.00 114.33 1v4r n LEU 86 Ca -0.04 0.00 -0.43 0.00 -1.11 0.00 0.00 56.01 54.43 1v4r n LEU 86 Cb 0.48 0.00 -0.05 0.00 0.53 0.00 0.00 43.42 44.38 1v4r n LEU 86 CO 0.45 0.00 0.68 -0.75 -1.11 0.00 0.00 177.39 176.66 1v4r s LYS 87 N 0.00 3.31 0.55 1.96 2.20 -1.26 -5.03 119.74 121.47 1v4r s LYS 87 Ca 0.00 -0.33 -0.20 0.00 -0.36 0.00 0.00 55.97 55.07 1v4r s LYS 87 Cb 0.00 -4.05 -0.05 0.00 -1.51 0.00 0.00 37.83 32.22 1v4r s LYS 87 CO 0.00 -1.41 1.23 1.03 -0.36 0.00 0.00 175.35 175.84 1v4r s ARG 88 N 3.70 3.19 -0.29 4.03 0.52 -1.25 -4.81 118.95 124.04 1v4r s ARG 88 Ca 0.28 1.90 -0.29 0.00 -0.52 0.00 0.00 55.73 57.10 1v4r s ARG 88 Cb -0.13 -2.11 -0.07 0.00 0.52 0.00 0.00 34.95 33.16 1v4r s ARG 88 CO 0.19 -1.05 2.25 -0.12 0.02 0.00 0.00 175.30 176.59 1v4r n MET 89 N -1.21 1.66 -1.39 3.54 0.00 -1.26 -0.36 117.12 118.11 1v4r n MET 89 Ca 0.11 0.41 -0.13 0.00 -0.00 0.00 0.00 57.70 58.09 1v4r n MET 89 Cb 0.48 -3.11 -0.06 0.00 0.00 0.00 0.00 33.22 30.53 1v4r n MET 89 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 175.97 176.36 1v4r n GLU 90 N 8.70 -1.20 -3.82 2.12 1.02 -1.26 -4.93 120.64 121.27 1v4r n GLU 90 Ca 0.33 0.95 -0.29 0.00 -0.02 0.00 0.00 57.16 58.13 1v4r n GLU 90 Cb 0.42 -5.14 -0.11 0.00 -0.02 0.00 0.00 31.44 26.59 1v4r n GLU 90 CO 0.00 0.00 0.00 1.63 1.18 0.00 0.00 177.13 179.94 1v4r n LYS 91 N -2.07 2.04 -3.80 3.49 5.02 0.52 -4.96 118.16 118.39 1v4r n LYS 91 Ca -0.13 -4.51 -0.30 0.00 -2.02 0.00 0.00 58.31 51.35 1v4r n LYS 91 Cb 0.51 -2.31 -0.15 0.00 -0.02 0.00 0.00 35.03 33.06 1v4r n LYS 91 CO 0.00 0.00 0.00 0.54 -0.52 0.00 0.00 177.40 177.42 1v4r s ASN 92 N -1.33 4.18 -0.13 4.39 4.22 -1.26 -3.85 114.94 121.17 1v4r s ASN 92 Ca 0.26 -1.84 -0.08 0.00 -2.14 0.00 0.00 52.86 49.06 1v4r s ASN 92 Cb -0.03 -1.06 -0.03 0.00 1.28 0.00 0.00 41.25 41.41 1v4r s ASN 92 CO -0.15 -0.40 -0.16 0.61 -2.04 0.00 0.00 177.10 174.96 1v4r n GLY 93 N 4.61 -0.89 2.77 0.45 0.00 -1.26 -4.52 105.19 106.35 1v4r n GLY 93 Ca 0.00 -0.15 -0.36 0.00 0.00 0.00 0.00 46.02 45.51 1v4r n GLY 93 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35 1v4r n MET 94 N -4.33 3.47 -3.59 1.61 2.81 -1.26 -4.94 117.12 110.90 1v4r n MET 94 Ca -0.07 -4.08 -0.12 0.00 -1.81 0.00 0.00 57.70 51.62 1v4r n MET 94 Cb 0.24 -2.30 -0.05 0.00 -0.71 0.00 0.00 33.22 30.41 1v4r n MET 94 CO 0.00 0.00 0.00 0.50 1.51 0.00 0.00 175.97 177.98 1v4r s ARG 95 N -3.96 1.07 0.18 0.03 6.06 -1.26 -5.18 118.95 115.89 1v4r s ARG 95 Ca 0.48 -0.48 -0.10 0.00 -2.50 0.00 0.00 55.73 53.14 1v4r s ARG 95 Cb 0.37 0.48 -0.01 0.00 0.06 0.00 0.00 34.95 35.85 1v4r s ARG 95 CO -0.29 -0.41 0.32 1.52 -2.50 0.00 0.00 175.30 173.94 1v4r s TYR 96 N -3.19 0.41 -0.44 5.12 1.13 -1.26 -4.93 117.35 114.20 1v4r s TYR 96 Ca -0.01 -0.77 -0.28 0.00 -1.41 0.00 0.00 57.07 54.60 1v4r s TYR 96 Cb 0.00 -0.02 0.00 0.00 -1.10 0.00 0.00 41.96 40.85 1v4r s TYR 96 CO -0.08 -0.77 1.50 0.00 -2.51 0.00 0.00 175.55 173.69 1v4r s ALA 97 N -3.98 2.93 -1.04 9.51 0.00 -1.26 -4.87 121.76 123.04 1v4r s ALA 97 Ca 0.19 -0.21 0.04 0.00 0.00 0.00 0.00 51.96 51.98 1v4r s ALA 97 Cb 0.03 -4.00 0.20 0.00 0.00 0.00 0.00 23.12 19.35 1v4r s ALA 97 CO 0.02 -2.61 0.88 -0.35 0.00 0.00 0.00 175.76 173.70 1v4r n PRO 98 N 8.30 1.89 -2.73 0.00 -0.04 -1.26 -3.39 135.00 137.77 1v4r n PRO 98 Ca 0.17 -0.78 -0.04 0.00 -0.04 0.00 0.00 63.50 62.81 1v4r n PRO 98 Cb 0.48 -1.59 0.08 0.00 -0.04 0.00 0.00 33.50 32.43 1v4r n PRO 98 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1v4r n GLY 99 N 0.29 1.70 0.00 0.55 0.00 -1.26 -5.36 105.19 101.11 1v4r n GLY 99 Ca 0.07 -0.74 0.00 0.00 0.00 0.00 0.00 46.02 45.35 1v4r n GLY 99 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11