#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 3.93 0.63 2.12 0.02 -1.26 -5.00 135.00 135.44 1v4r s PRO 2 Ca 0.00 2.20 -0.14 0.00 0.02 0.00 0.00 61.00 63.07 1v4r s PRO 2 Cb 0.00 -2.74 -0.02 0.00 0.02 0.00 0.00 34.50 31.76 1v4r s PRO 2 CO 0.00 -0.54 1.07 0.71 -0.33 0.00 0.00 177.00 177.91 1v4r s TYR 3 N -1.25 2.90 0.05 6.54 2.02 -1.26 -5.02 117.35 121.33 1v4r s TYR 3 Ca 0.57 1.51 -0.25 0.00 -0.37 0.00 0.00 57.07 58.54 1v4r s TYR 3 Cb -0.39 -3.02 -0.06 0.00 -0.40 0.00 0.00 41.96 38.09 1v4r s TYR 3 CO 0.50 -1.30 0.75 0.21 -1.57 0.00 0.00 175.55 174.15 1v4r s LYS 4 N -4.28 4.48 0.13 -0.62 2.36 -1.15 -5.07 119.74 115.60 1v4r s LYS 4 Ca 0.63 1.04 -0.04 0.00 -2.55 0.00 0.00 55.97 55.06 1v4r s LYS 4 Cb -0.17 -3.36 -0.05 0.00 -1.05 0.00 0.00 37.83 33.20 1v4r s LYS 4 CO 0.42 0.31 0.35 0.00 1.55 0.00 0.00 175.35 177.97 1v4r s ALA 5 N -0.12 3.83 -0.25 3.13 0.00 -1.26 -4.03 121.76 123.05 1v4r s ALA 5 Ca 0.38 -0.62 -0.29 0.00 0.00 0.00 0.00 51.96 51.43 1v4r s ALA 5 Cb -0.20 -2.07 0.01 0.00 0.00 0.00 0.00 23.12 20.85 1v4r s ALA 5 CO 0.23 0.70 1.12 -2.14 0.00 0.00 0.00 175.76 175.67 1v4r s PRO 6 N -2.64 4.16 0.00 0.00 0.02 -1.18 -4.70 135.00 130.65 1v4r s PRO 6 Ca 0.40 1.33 0.00 0.00 0.02 0.00 0.00 61.00 62.75 1v4r s PRO 6 Cb -0.12 -3.72 0.00 0.00 0.02 0.00 0.00 34.50 30.68 1v4r s PRO 6 CO 0.25 -0.78 0.00 0.39 -0.33 0.00 0.00 177.00 176.54 1v4r n GLU 7 N 6.64 0.00 -0.92 5.54 4.71 -1.26 -4.87 120.64 130.48 1v4r n GLU 7 Ca 0.13 0.00 0.05 0.00 -0.01 0.00 0.00 57.16 57.33 1v4r n GLU 7 Cb 0.46 -0.29 0.13 0.00 -1.01 0.00 0.00 31.44 30.74 1v4r n GLU 7 CO 0.00 0.00 0.00 0.41 0.09 0.00 0.00 177.13 177.63 1v4r n GLY 8 N 1.95 3.48 3.53 0.62 0.00 -1.26 -5.05 105.19 108.45 1v4r n GLY 8 Ca 0.00 -1.11 -0.25 0.00 0.00 0.00 0.00 46.02 44.66 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 -1.94 1.90 0.00 1.61 -2.85 -1.26 -5.11 119.74 112.09 1v4r s LYS 9 Ca 0.36 -1.46 0.00 0.00 -1.00 0.00 0.00 55.97 53.86 1v4r s LYS 9 Cb 0.37 -2.00 0.00 0.00 -2.06 0.00 0.00 37.83 34.13 1v4r s LYS 9 CO -0.10 0.39 0.00 0.41 0.10 0.00 0.00 175.35 176.15 1v4r n GLY 10 N -0.23 1.02 0.01 0.59 0.00 -1.26 -4.98 105.19 100.34 1v4r n GLY 10 Ca -0.09 0.00 0.11 0.00 0.00 0.00 0.00 46.02 46.04 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 0.09 1.80 1.61 4.11 -1.26 -4.51 117.16 119.00 1v4r n TYR 11 Ca 0.00 0.03 0.06 0.00 -0.00 0.00 0.00 57.90 57.99 1v4r n TYR 11 Cb 0.00 -0.24 0.38 0.00 -0.00 0.00 0.00 39.34 39.49 1v4r n TYR 11 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.86 176.86 1v4r n ALA 12 N -1.66 2.48 -0.10 -3.48 0.00 -1.26 -3.14 120.51 113.35 1v4r n ALA 12 Ca 0.03 -0.08 -0.18 0.00 0.00 0.00 0.00 53.44 53.21 1v4r n ALA 12 Cb 0.38 -1.21 -0.09 0.00 0.00 0.00 0.00 19.45 18.54 1v4r n ALA 12 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.50 177.10 1v4r n ASP 13 N -0.72 1.86 0.04 0.00 5.68 -1.26 -3.78 116.55 118.35 1v4r n ASP 13 Ca 0.10 0.47 -0.04 0.00 -0.50 0.00 0.00 54.79 54.81 1v4r n ASP 13 Cb 0.04 -0.92 0.17 0.00 -1.14 0.00 0.00 41.12 39.27 1v4r n ASP 13 CO 0.00 0.00 0.00 -0.37 -1.33 0.00 0.00 177.20 175.50 1v4r h VAL 14 N -1.00 1.30 -0.63 2.12 -1.51 -1.86 0.73 116.25 115.39 1v4r h VAL 14 Ca -0.28 -1.48 0.07 0.00 -1.23 0.00 0.00 66.70 63.78 1v4r h VAL 14 Cb 1.12 1.55 -0.06 0.00 -2.13 0.00 0.00 31.29 31.78 1v4r h VAL 14 CO -0.17 0.46 0.31 0.00 -1.23 0.00 0.00 177.57 176.94 1v4r h ALA 15 N 1.25 0.84 -0.66 5.19 0.00 -1.78 0.03 119.26 124.14 1v4r h ALA 15 Ca 0.04 0.04 -0.07 0.00 0.00 0.00 0.00 54.91 54.92 1v4r h ALA 15 Cb 0.81 -0.06 -0.03 0.00 0.00 0.00 0.00 17.79 18.52 1v4r h ALA 15 CO 0.07 -0.05 0.14 1.15 0.00 0.00 0.00 179.25 180.55 1v4r h THR 16 N 0.57 1.26 -0.30 0.00 2.02 -1.24 0.41 112.91 115.63 1v4r h THR 16 Ca 0.30 -0.96 0.03 0.00 0.77 0.00 0.00 66.41 66.55 1v4r h THR 16 Cb 0.26 0.60 -0.03 0.00 -1.74 0.00 0.00 68.15 67.24 1v4r h THR 16 CO -0.22 0.36 0.11 -0.74 0.37 0.00 0.00 175.52 175.40 1v4r h HIS 17 N 0.99 0.19 -0.53 3.16 6.17 -0.21 -2.25 115.15 122.68 1v4r h HIS 17 Ca 0.21 0.01 -0.12 0.00 0.71 0.00 0.00 60.37 61.19 1v4r h HIS 17 Cb 0.38 -0.04 -0.02 0.00 2.52 0.00 0.00 27.41 30.25 1v4r h HIS 17 CO 0.03 0.09 -0.12 0.74 0.71 0.00 0.00 177.93 179.37 1v4r h PHE 18 N 0.24 1.13 -0.25 5.26 -1.00 -0.71 -2.19 116.94 119.43 1v4r h PHE 18 Ca 0.13 -0.24 0.07 0.00 2.81 0.00 0.00 57.97 60.74 1v4r h PHE 18 Cb 0.09 -0.28 -0.01 0.00 3.61 0.00 0.00 35.95 39.37 1v4r h PHE 18 CO -0.13 1.06 0.22 0.00 -1.61 0.00 0.00 178.31 177.85 1v4r h ARG 19 N 0.88 0.00 0.00 1.51 2.47 -0.63 -0.46 114.38 118.15 1v4r h ARG 19 Ca 0.13 0.00 -0.07 0.00 -1.26 0.00 0.00 59.98 58.78 1v4r h ARG 19 Cb 0.69 0.00 -0.01 0.00 -1.65 0.00 0.00 29.97 29.00 1v4r h ARG 19 CO 0.05 0.00 -0.51 1.15 0.56 0.00 0.00 179.97 181.22 1v4r h THR 20 N 0.00 0.79 0.00 2.04 2.02 -0.97 -3.38 112.91 113.41 1v4r h THR 20 Ca 0.12 -1.75 0.00 0.00 0.77 0.00 0.00 66.41 65.55 1v4r h THR 20 Cb 0.56 1.65 0.00 0.00 -1.74 0.00 0.00 68.15 68.62 1v4r h THR 20 CO -0.00 0.27 0.00 0.00 0.37 0.00 0.00 175.52 176.16 1v4r n LEU 21 N -4.59 0.32 -0.17 2.58 -0.00 -0.86 -2.39 117.00 111.90 1v4r n LEU 21 Ca -0.15 0.55 -0.10 0.00 -0.00 0.00 0.00 56.01 56.31 1v4r n LEU 21 Cb 0.41 -0.47 -0.00 0.00 -0.00 0.00 0.00 43.42 43.36 1v4r n LEU 21 CO 0.18 -0.21 0.75 -0.29 -0.00 0.00 0.00 177.39 177.82 1v4r h ILE 22 N 0.00 1.27 0.00 1.47 6.09 -1.26 -2.46 117.51 122.62 1v4r h ILE 22 Ca 0.00 -1.19 0.00 0.00 -1.37 0.00 0.00 64.86 62.30 1v4r h ILE 22 Cb 0.47 1.06 0.00 0.00 0.47 0.00 0.00 36.82 38.82 1v4r h ILE 22 CO 0.00 0.41 -0.86 2.29 -3.07 0.00 0.00 178.15 176.92 1v4r n LYS 23 N -4.26 0.21 -0.37 2.19 2.85 -1.18 -4.06 118.16 113.53 1v4r n LYS 23 Ca 0.00 0.01 -0.05 0.00 -1.05 0.00 0.00 58.31 57.23 1v4r n LYS 23 Cb 0.37 -1.58 0.08 0.00 -0.65 0.00 0.00 35.03 33.25 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 -1.85 3.03 -0.54 -5.58 2.88 -1.01 -4.86 113.62 105.68 1v4r n SER 24 Ca 0.03 -2.46 0.00 0.00 -1.33 0.00 0.00 58.87 55.11 1v4r n SER 24 Cb 0.41 -0.60 0.00 0.00 -0.75 0.00 0.00 64.21 63.27 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 0.04 -0.05 0.21 0.46 0.00 -1.20 -4.68 105.19 99.98 1v4r n GLY 25 Ca 0.16 0.00 -0.06 0.00 0.00 0.00 0.00 46.02 46.12 1v4r n GLY 25 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 1v4r h GLU 26 N 0.00 0.47 -3.51 1.61 5.08 -1.76 -3.32 114.58 113.16 1v4r h GLU 26 Ca 0.00 -0.25 -0.63 0.00 -1.00 0.00 0.00 59.36 57.48 1v4r h GLU 26 Cb 0.09 0.01 -0.41 0.00 0.50 0.00 0.00 28.75 28.95 1v4r h GLU 26 CO 0.00 0.82 -0.68 -0.51 -1.00 0.00 0.00 179.01 177.65 1v4r s LEU 27 N -8.40 3.89 0.70 1.33 1.43 -1.01 -5.06 118.68 111.56 1v4r s LEU 27 Ca -0.07 -2.72 -0.11 0.00 -1.03 0.00 0.00 54.13 50.20 1v4r s LEU 27 Cb 0.12 -1.46 0.01 0.00 0.03 0.00 0.00 46.19 44.90 1v4r s LEU 27 CO 0.81 -0.27 1.09 0.00 0.23 0.00 0.00 176.35 178.21 1v4r s ALA 28 N 0.15 2.92 -0.09 4.21 0.00 -1.25 -4.56 121.76 123.14 1v4r s ALA 28 Ca 0.16 -0.32 -0.30 0.00 0.00 0.00 0.00 51.96 51.50 1v4r s ALA 28 Cb -0.24 -3.03 -0.03 0.00 0.00 0.00 0.00 23.12 19.82 1v4r s ALA 28 CO -0.02 -1.09 1.23 -2.14 0.00 0.00 0.00 175.76 173.74 1v4r s PRO 29 N -5.34 4.31 0.00 0.00 0.02 -1.25 -1.45 135.00 131.29 1v4r s PRO 29 Ca 0.58 1.68 0.00 0.00 0.02 0.00 0.00 61.00 63.28 1v4r s PRO 29 Cb -0.11 -3.63 0.00 0.00 0.02 0.00 0.00 34.50 30.78 1v4r s PRO 29 CO 0.52 -0.54 0.00 0.41 -0.33 0.00 0.00 177.00 177.06 1v4r n GLY 30 N 3.46 2.73 3.94 0.52 0.00 0.44 -4.96 105.19 111.32 1v4r n GLY 30 Ca 0.12 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.90 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 -1.53 5.89 0.29 1.61 2.15 -0.53 -4.82 116.67 119.73 1v4r s ASP 31 Ca 0.00 0.45 0.08 0.00 0.43 0.00 0.00 52.55 53.51 1v4r s ASP 31 Cb 0.00 -1.70 -0.04 0.00 -0.30 0.00 0.00 42.92 40.88 1v4r s ASP 31 CO 0.00 -0.71 0.18 0.28 -0.17 0.00 0.00 175.17 174.75 1v4r s THR 32 N -2.63 3.87 -0.26 1.71 -1.32 -1.26 0.39 115.64 116.13 1v4r s THR 32 Ca 0.48 -1.52 -0.30 0.00 -1.21 0.00 0.00 61.69 59.14 1v4r s THR 32 Cb -0.10 -3.20 -0.07 0.00 -1.51 0.00 0.00 72.50 67.62 1v4r s THR 32 CO 0.40 -0.29 2.23 0.18 -2.21 0.00 0.00 174.62 174.92 1v4r n LEU 33 N -1.18 2.92 -4.74 9.08 4.32 -1.26 -4.82 117.00 121.33 1v4r n LEU 33 Ca -0.05 0.23 -0.30 0.00 -0.02 0.00 0.00 56.01 55.87 1v4r n LEU 33 Cb 0.59 -1.48 0.19 0.00 -1.62 0.00 0.00 43.42 41.10 1v4r n LEU 33 CO 0.42 -0.73 0.72 -2.16 -1.22 0.00 0.00 177.39 174.42 1v4r s PRO 34 N 6.40 -0.01 0.80 3.23 0.04 -1.26 -4.94 135.00 139.26 1v4r s PRO 34 Ca 1.03 -0.04 -0.12 0.00 0.04 0.00 0.00 61.00 61.91 1v4r s PRO 34 Cb -0.47 -1.74 0.08 0.00 0.04 0.00 0.00 34.50 32.41 1v4r s PRO 34 CO 0.39 -2.91 1.14 0.45 0.04 0.00 0.00 177.00 176.10 1v4r s SER 35 N -4.18 3.92 0.64 6.66 0.15 -1.26 -4.85 113.70 114.77 1v4r s SER 35 Ca 0.70 2.10 0.33 0.00 0.70 0.00 0.00 55.95 59.78 1v4r s SER 35 Cb -0.10 -2.56 1.80 0.00 -1.71 0.00 0.00 66.02 63.45 1v4r s SER 35 CO 0.55 -2.44 2.01 -0.37 1.20 0.00 0.00 173.24 174.19 1v4r h VAL 36 N -1.09 0.00 -0.09 4.45 -1.51 -1.95 -2.79 116.25 113.28 1v4r h VAL 36 Ca -0.45 0.00 0.04 0.00 -1.23 0.00 0.00 66.70 65.06 1v4r h VAL 36 Cb 1.26 0.73 -0.05 0.00 -2.13 0.00 0.00 31.29 31.11 1v4r h VAL 36 CO 0.48 0.00 -0.21 0.00 -1.23 0.00 0.00 177.57 176.61 1v4r h ALA 37 N 1.53 -0.20 0.30 5.19 0.00 -1.97 0.29 119.26 124.40 1v4r h ALA 37 Ca 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 54.91 54.93 1v4r h ALA 37 Cb 0.46 0.39 -0.00 0.00 0.00 0.00 0.00 17.79 18.64 1v4r h ALA 37 CO 0.00 -0.68 -0.18 0.22 0.00 0.00 0.00 179.25 178.62 1v4r h ASP 38 N -0.29 -0.43 0.10 0.00 1.82 -1.85 0.20 116.42 115.96 1v4r h ASP 38 Ca 0.09 0.03 0.02 0.00 -0.39 0.00 0.00 57.03 56.77 1v4r h ASP 38 Cb 0.41 0.13 -0.03 0.00 0.68 0.00 0.00 39.33 40.52 1v4r h ASP 38 CO -0.25 -0.28 -0.22 0.40 -1.61 0.00 0.00 179.24 177.28 1v4r h ILE 39 N -0.45 0.51 -0.65 2.25 5.03 -1.69 -2.71 117.51 119.79 1v4r h ILE 39 Ca -0.03 0.00 -0.09 0.00 -0.12 0.00 0.00 64.86 64.62 1v4r h ILE 39 Cb 0.37 0.51 -0.02 0.00 -3.03 0.00 0.00 36.82 34.64 1v4r h ILE 39 CO 0.04 0.00 0.07 -0.09 -0.68 0.00 0.00 178.15 177.48 1v4r h ARG 40 N -0.40 1.11 0.02 2.37 2.43 -0.16 -0.44 114.38 119.30 1v4r h ARG 40 Ca 0.03 -0.32 -0.11 0.00 -0.81 0.00 0.00 59.98 58.77 1v4r h ARG 40 Cb 0.43 -0.12 0.01 0.00 -0.42 0.00 0.00 29.97 29.87 1v4r h ARG 40 CO -0.13 1.04 -0.43 0.00 -1.51 0.00 0.00 179.97 178.94 1v4r h ALA 41 N 1.03 0.02 0.14 2.80 0.00 -0.62 -3.21 119.26 119.42 1v4r h ALA 41 Ca 0.19 -0.54 -0.01 0.00 0.00 0.00 0.00 54.91 54.56 1v4r h ALA 41 Cb 0.49 0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.32 1v4r h ALA 41 CO 0.02 0.21 -0.07 1.96 0.00 0.00 0.00 179.25 181.37 1v4r h GLN 42 N -0.39 -0.18 -5.18 0.00 4.20 -1.54 -3.05 115.11 108.98 1v4r h GLN 42 Ca -0.06 0.01 -0.66 0.00 0.06 0.00 0.00 58.65 58.00 1v4r h GLN 42 Cb 1.20 0.04 -0.17 0.00 0.30 0.00 0.00 27.48 28.86 1v4r h GLN 42 CO 0.08 0.16 0.23 -0.06 -0.67 0.00 0.00 178.83 178.58 1v4r s PHE 43 N -2.68 2.94 -0.76 2.96 0.40 -0.17 -4.81 117.98 115.86 1v4r s PHE 43 Ca -0.09 -0.49 -0.16 0.00 -0.60 0.00 0.00 56.93 55.59 1v4r s PHE 43 Cb -0.00 -3.83 -0.20 0.00 0.51 0.00 0.00 43.02 39.51 1v4r s PHE 43 CO 0.32 -1.22 2.01 0.41 0.70 0.00 0.00 175.22 177.44 1v4r n GLY 44 N 5.20 -0.29 3.32 4.36 0.00 -1.25 -4.03 105.19 112.49 1v4r n GLY 44 Ca -0.05 0.11 -0.20 0.00 0.00 0.00 0.00 46.02 45.89 1v4r n GLY 44 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1v4r s VAL 45 N 7.79 0.14 0.64 1.61 -7.23 -1.21 -3.13 120.40 119.00 1v4r s VAL 45 Ca 0.86 -2.00 0.06 0.00 -1.81 0.00 0.00 61.98 59.09 1v4r s VAL 45 Cb -0.32 -2.47 0.11 0.00 0.56 0.00 0.00 36.38 34.25 1v4r s VAL 45 CO 0.24 0.00 0.88 0.00 -0.31 0.00 0.00 175.10 175.91 1v4r s ALA 46 N -3.51 4.37 0.15 1.32 0.00 -1.26 -4.72 121.76 118.10 1v4r s ALA 46 Ca 0.37 -2.04 0.01 0.00 0.00 0.00 0.00 51.96 50.30 1v4r s ALA 46 Cb 0.03 -1.64 -0.05 0.00 0.00 0.00 0.00 23.12 21.47 1v4r s ALA 46 CO 0.22 -1.12 1.35 0.00 0.00 0.00 0.00 175.76 176.21 1v4r h ALA 47 N -0.10 0.46 -0.32 0.00 0.00 -1.97 -1.59 119.26 115.74 1v4r h ALA 47 Ca -0.31 -0.74 -0.12 0.00 0.00 0.00 0.00 54.91 53.73 1v4r h ALA 47 Cb 1.28 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.99 1v4r h ALA 47 CO 0.40 0.93 -0.30 -0.22 0.00 0.00 0.00 179.25 180.05 1v4r h LYS 48 N 0.11 0.68 0.25 0.00 1.63 -2.00 -2.85 116.57 114.39 1v4r h LYS 48 Ca -0.05 -0.30 -0.01 0.00 -0.85 0.00 0.00 60.65 59.43 1v4r h LYS 48 Cb 1.56 -0.02 0.00 0.00 -0.60 0.00 0.00 32.23 33.18 1v4r h LYS 48 CO 0.14 0.90 -0.12 1.15 -3.45 0.00 0.00 179.45 178.07 1v4r h THR 49 N 0.58 0.81 -0.92 1.00 2.02 -1.91 -2.33 112.91 112.15 1v4r h THR 49 Ca 0.07 -0.49 0.16 0.00 0.77 0.00 0.00 66.41 66.92 1v4r h THR 49 Cb 0.81 1.09 -0.16 0.00 -1.74 0.00 0.00 68.15 68.14 1v4r h THR 49 CO 0.07 0.11 -0.32 0.58 0.37 0.00 0.00 175.52 176.32 1v4r h VAL 50 N -0.59 0.05 -0.39 3.16 2.07 -1.26 0.24 116.25 119.53 1v4r h VAL 50 Ca -0.03 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.48 1v4r h VAL 50 Cb 0.43 0.05 -0.02 0.00 -1.52 0.00 0.00 31.29 30.23 1v4r h VAL 50 CO 0.06 0.00 0.22 -1.28 0.02 0.00 0.00 177.57 176.58 1v4r h SER 51 N -0.02 0.47 0.50 0.57 0.87 -1.39 -2.95 113.55 111.59 1v4r h SER 51 Ca 0.37 -0.03 -0.14 0.00 -1.23 0.00 0.00 61.79 60.77 1v4r h SER 51 Cb 0.62 -0.12 -0.02 0.00 -0.44 0.00 0.00 62.40 62.45 1v4r h SER 51 CO -0.94 0.38 -0.62 0.08 -0.53 0.00 0.00 176.83 175.20 1v4r h ARG 52 N 0.54 0.11 -0.01 2.24 -0.00 0.06 -1.87 114.38 115.45 1v4r h ARG 52 Ca 0.14 -0.08 0.00 0.00 -0.00 0.00 0.00 59.98 60.04 1v4r h ARG 52 Cb 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 29.97 29.99 1v4r h ARG 52 CO -0.02 0.69 -0.30 0.00 -0.00 0.00 0.00 179.97 180.34 1v4r n ALA 53 N -2.45 3.17 -0.11 0.08 0.00 -1.20 -4.06 120.51 115.95 1v4r n ALA 53 Ca -0.02 -0.42 0.07 0.00 0.00 0.00 0.00 53.44 53.07 1v4r n ALA 53 Cb 0.62 -1.10 0.41 0.00 0.00 0.00 0.00 19.45 19.38 1v4r n ALA 53 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.50 177.43 1v4r h LEU 54 N 1.21 0.54 -1.45 0.00 3.38 -1.16 0.37 115.31 118.21 1v4r h LEU 54 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 1v4r h LEU 54 Cb 0.53 -0.12 0.00 0.00 0.09 0.00 0.00 40.66 41.16 1v4r h LEU 54 CO 0.00 0.36 0.00 0.00 0.09 0.00 0.00 178.44 178.89 1v4r h ALA 55 N 1.66 1.00 0.00 1.53 0.00 -1.70 -1.95 119.26 119.80 1v4r h ALA 55 Ca 0.26 0.00 -0.27 0.00 0.00 0.00 0.00 54.91 54.90 1v4r h ALA 55 Cb 0.25 0.00 -0.05 0.00 0.00 0.00 0.00 17.79 17.99 1v4r h ALA 55 CO -0.08 0.00 -1.67 0.28 0.00 0.00 0.00 179.25 177.78 1v4r n VAL 56 N -2.80 1.53 1.38 0.00 0.31 0.10 -4.14 118.33 114.72 1v4r n VAL 56 Ca 0.00 -0.78 0.08 0.00 -0.01 0.00 0.00 64.34 63.63 1v4r n VAL 56 Cb 0.24 -0.97 0.47 0.00 -0.91 0.00 0.00 33.84 32.66 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 -3.01 0.00 0.09 7.52 4.32 0.37 0.12 117.00 126.41 1v4r n LEU 57 Ca -0.16 0.00 -0.23 0.00 -0.02 0.00 0.00 56.01 55.60 1v4r n LEU 57 Cb 1.02 0.00 -0.15 0.00 -1.62 0.00 0.00 43.42 42.66 1v4r n LEU 57 CO 0.45 0.00 -0.25 0.07 -1.22 0.00 0.00 177.39 176.44 1v4r h LYS 58 N 0.00 0.41 0.06 3.23 2.10 -1.71 -1.46 116.57 119.20 1v4r h LYS 58 Ca 0.00 -0.70 -0.37 0.00 -2.00 0.00 0.00 60.65 57.59 1v4r h LYS 58 Cb 0.00 0.26 -0.04 0.00 -0.90 0.00 0.00 32.23 31.55 1v4r h LYS 58 CO 0.00 1.33 -2.12 0.43 -2.00 0.00 0.00 179.45 177.09 1v4r n SER 59 N -3.84 2.04 -0.00 7.07 7.64 -0.64 -3.23 113.62 122.67 1v4r n SER 59 Ca -0.19 0.13 -0.14 0.00 1.01 0.00 0.00 58.87 59.67 1v4r n SER 59 Cb 0.99 -0.73 -0.14 0.00 -1.01 0.00 0.00 64.21 63.33 1v4r n SER 59 CO 0.00 0.00 0.00 -0.08 -3.01 0.00 0.00 175.04 171.95 1v4r h GLU 60 N -0.13 0.13 0.00 1.43 4.57 -0.52 -3.27 114.58 116.79 1v4r h GLU 60 Ca -0.49 -0.22 0.00 0.00 -1.18 0.00 0.00 59.36 57.47 1v4r h GLU 60 Cb 1.89 0.08 0.00 0.00 -0.16 0.00 0.00 28.75 30.56 1v4r h GLU 60 CO -0.03 0.84 -0.55 0.41 -1.18 0.00 0.00 179.01 178.50 1v4r n GLY 61 N 1.74 -1.24 2.03 1.92 0.00 -0.78 -4.78 105.19 104.08 1v4r n GLY 61 Ca -0.23 -0.36 -0.00 0.00 0.00 0.00 0.00 46.02 45.43 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 -1.53 0.01 -4.92 0.99 4.32 -0.62 -4.87 117.00 110.37 1v4r n LEU 62 Ca 0.05 0.00 -0.26 0.00 -0.02 0.00 0.00 56.01 55.78 1v4r n LEU 62 Cb 0.34 -0.57 -0.03 0.00 -1.62 0.00 0.00 43.42 41.54 1v4r n LEU 62 CO 0.36 -0.03 -0.12 0.68 -1.22 0.00 0.00 177.39 177.06 1v4r s VAL 63 N -1.98 5.19 0.44 4.08 -7.23 -0.85 -1.68 120.40 118.37 1v4r s VAL 63 Ca 0.00 -0.73 0.03 0.00 -1.81 0.00 0.00 61.98 59.47 1v4r s VAL 63 Cb 0.00 -3.66 -0.02 0.00 0.56 0.00 0.00 36.38 33.26 1v4r s VAL 63 CO 0.00 -0.08 0.11 -0.55 -0.31 0.00 0.00 175.10 174.27 1v4r s SER 64 N -3.17 3.11 -0.09 4.85 0.15 0.04 -4.24 113.70 114.35 1v4r s SER 64 Ca 0.34 -1.71 -0.36 0.00 0.70 0.00 0.00 55.95 54.92 1v4r s SER 64 Cb -0.11 0.57 -0.14 0.00 -1.71 0.00 0.00 66.02 64.64 1v4r s SER 64 CO 0.28 -0.95 1.75 -0.24 1.20 0.00 0.00 173.24 175.27 1v4r n SER 65 N -1.38 2.93 -4.66 5.45 2.88 -1.26 -4.35 113.62 113.23 1v4r n SER 65 Ca -0.09 1.03 -0.30 0.00 -1.33 0.00 0.00 58.87 58.18 1v4r n SER 65 Cb 0.65 -1.30 0.17 0.00 -0.75 0.00 0.00 64.21 62.98 1v4r n SER 65 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1v4r s ARG 66 N 3.14 0.79 0.03 -1.46 3.03 -1.26 -4.74 118.95 118.48 1v4r s ARG 66 Ca 0.92 1.09 -0.09 0.00 2.03 0.00 0.00 55.73 59.68 1v4r s ARG 66 Cb -0.82 -1.73 -0.03 0.00 -1.03 0.00 0.00 34.95 31.33 1v4r s ARG 66 CO 0.53 -2.64 1.14 0.78 -1.13 0.00 0.00 175.30 173.98 1v4r h GLY 67 N -1.85 -1.62 0.00 3.88 0.00 -1.81 -3.45 103.07 98.23 1v4r h GLY 67 Ca -0.50 0.76 0.00 0.00 0.00 0.00 0.00 47.33 47.59 1v4r h GLY 67 CO 0.49 -0.55 0.00 0.00 0.00 0.00 0.00 176.54 176.48 1v4r n ALA 68 N -2.76 0.00 -0.04 3.60 0.00 -1.26 -4.98 120.51 115.07 1v4r n ALA 68 Ca -0.01 0.00 -0.19 0.00 0.00 0.00 0.00 53.44 53.24 1v4r n ALA 68 Cb 0.09 0.00 -0.13 0.00 0.00 0.00 0.00 19.45 19.41 1v4r n ALA 68 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 1v4r n LEU 69 N 0.00 2.59 0.00 0.00 7.99 -1.26 -4.95 117.00 121.37 1v4r n LEU 69 Ca 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 56.01 56.10 1v4r n LEU 69 Cb 0.00 -0.94 0.00 0.00 -0.11 0.00 0.00 43.42 42.37 1v4r n LEU 69 CO 0.00 0.85 0.00 0.61 -1.51 0.00 0.00 177.39 177.34 1v4r n GLY 70 N 2.05 -0.20 3.35 -0.72 0.00 -1.26 -5.09 105.19 103.32 1v4r n GLY 70 Ca -0.36 0.00 -0.46 0.00 0.00 0.00 0.00 46.02 45.20 1v4r n GLY 70 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1v4r s THR 71 N 0.00 5.30 -0.32 2.61 2.01 -1.26 -4.22 115.64 119.76 1v4r s THR 71 Ca 0.00 -1.98 0.03 0.00 0.31 0.00 0.00 61.69 60.05 1v4r s THR 71 Cb 0.00 -4.51 0.16 0.00 0.01 0.00 0.00 72.50 68.16 1v4r s THR 71 CO 0.00 -1.10 0.41 -0.69 -0.69 0.00 0.00 174.62 172.55 1v4r s VAL 72 N 1.14 -0.58 -0.08 3.82 1.01 -1.26 -2.38 120.40 122.06 1v4r s VAL 72 Ca 0.17 -0.46 -0.21 0.00 0.00 0.00 0.00 61.98 61.49 1v4r s VAL 72 Cb -0.14 -0.81 -0.04 0.00 0.00 0.00 0.00 36.38 35.38 1v4r s VAL 72 CO -0.05 -0.35 0.59 -0.69 0.00 0.00 0.00 175.10 174.60 1v4r s VAL 73 N 2.18 5.10 0.20 2.92 1.01 0.16 -0.78 120.40 131.19 1v4r s VAL 73 Ca 0.12 1.21 0.02 0.00 0.00 0.00 0.00 61.98 63.34 1v4r s VAL 73 Cb -0.12 -3.93 -0.05 0.00 0.00 0.00 0.00 36.38 32.27 1v4r s VAL 73 CO -0.21 0.30 0.00 -1.61 0.00 0.00 0.00 175.10 173.58 1v4r s GLU 74 N 0.65 1.21 -0.20 2.72 2.02 -1.11 -0.42 118.70 123.57 1v4r s GLU 74 Ca 0.32 -1.60 -0.05 0.00 0.02 0.00 0.00 54.97 53.66 1v4r s GLU 74 Cb -0.17 -0.40 -0.10 0.00 0.10 0.00 0.00 34.13 33.57 1v4r s GLU 74 CO 0.15 -0.13 3.12 1.17 0.02 0.00 0.00 175.26 179.59 1v4r n LYS 75 N -0.32 2.11 -3.93 1.61 4.81 -1.26 -4.14 118.16 117.04 1v4r n LYS 75 Ca -0.06 -1.53 -0.31 0.00 -0.87 0.00 0.00 58.31 55.54 1v4r n LYS 75 Cb 0.64 -1.99 -0.14 0.00 0.02 0.00 0.00 35.03 33.56 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 1.23 4.52 -0.30 3.14 -0.87 -0.67 -5.05 114.94 116.94 1v4r s ASN 76 Ca 0.59 -2.84 -0.29 0.00 -1.57 0.00 0.00 52.86 48.75 1v4r s ASN 76 Cb 0.33 -1.67 0.01 0.00 -0.02 0.00 0.00 41.25 39.89 1v4r s ASN 76 CO -0.09 -0.28 1.22 -2.84 -2.57 0.00 0.00 177.10 172.54 1v4r s PRO 77 N -0.05 3.99 -0.62 -0.60 0.02 -1.26 -3.99 135.00 132.50 1v4r s PRO 77 Ca 0.16 1.22 -0.27 0.00 0.02 0.00 0.00 61.00 62.13 1v4r s PRO 77 Cb -0.24 -3.82 -0.02 0.00 0.02 0.00 0.00 34.50 30.44 1v4r s PRO 77 CO -0.02 -1.01 1.80 0.42 -0.33 0.00 0.00 177.00 177.87 1v4r s ILE 78 N 4.05 3.39 -1.23 2.83 1.01 -1.23 -3.97 121.20 126.05 1v4r s ILE 78 Ca 0.52 0.23 -0.11 0.00 0.00 0.00 0.00 60.65 61.29 1v4r s ILE 78 Cb -0.15 -4.03 0.11 0.00 0.01 0.00 0.00 42.46 38.40 1v4r s ILE 78 CO 0.20 -0.99 0.27 0.52 0.00 0.00 0.00 174.94 174.94 1v4r n VAL 79 N 7.14 -0.24 -2.18 2.92 0.31 -1.26 -4.71 118.33 120.31 1v4r n VAL 79 Ca 0.19 -0.12 -0.41 0.00 -0.01 0.00 0.00 64.34 63.98 1v4r n VAL 79 Cb 0.52 -0.47 -0.03 0.00 -0.91 0.00 0.00 33.84 32.95 1v4r n VAL 79 CO 0.00 0.00 0.00 -0.51 -1.32 0.00 0.00 176.83 175.00 1v4r s ILE 80 N -3.05 3.60 -0.12 2.52 -1.16 -1.25 -4.84 121.20 116.89 1v4r s ILE 80 Ca 0.38 0.54 -0.06 0.00 -0.51 0.00 0.00 60.65 61.00 1v4r s ILE 80 Cb -0.22 -4.04 -0.03 0.00 0.61 0.00 0.00 42.46 38.78 1v4r s ILE 80 CO 0.71 -0.81 -0.07 0.74 -2.81 0.00 0.00 174.94 172.70 1v4r h THR 81 N 6.65 0.07 -2.29 4.00 2.02 -1.97 -3.48 112.91 117.90 1v4r h THR 81 Ca -0.29 -1.06 -0.03 0.00 0.77 0.00 0.00 66.41 65.80 1v4r h THR 81 Cb 1.13 0.14 -0.24 0.00 -1.74 0.00 0.00 68.15 67.45 1v4r h THR 81 CO 1.13 0.02 -0.22 -0.83 0.37 0.00 0.00 175.52 175.99 1v4r s GLY 82 N -3.96 -0.51 0.02 2.16 0.00 -1.26 -4.98 107.32 98.79 1v4r s GLY 82 Ca -0.09 1.91 0.22 0.00 0.00 0.00 0.00 44.72 46.77 1v4r s GLY 82 CO 0.14 2.50 0.95 0.00 0.00 0.00 0.00 173.10 176.69 1v4r n ALA 83 N 5.06 3.70 1.46 3.20 0.00 -1.26 -4.10 120.51 128.57 1v4r n ALA 83 Ca -0.14 -0.47 0.14 0.00 0.00 0.00 0.00 53.44 52.98 1v4r n ALA 83 Cb 0.52 -0.90 0.62 0.00 0.00 0.00 0.00 19.45 19.69 1v4r n ALA 83 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 1v4r n ASP 84 N -1.85 0.54 0.06 0.00 8.00 -1.26 -3.29 116.55 118.74 1v4r n ASP 84 Ca 0.02 -0.70 0.04 0.00 0.71 0.00 0.00 54.79 54.86 1v4r n ASP 84 Cb 0.42 -0.05 0.45 0.00 -0.02 0.00 0.00 41.12 41.92 1v4r n ASP 84 CO 0.00 0.00 0.00 0.08 -0.39 0.00 0.00 177.20 176.89 1v4r h ARG 85 N 0.70 0.42 -6.83 -1.24 0.11 -1.99 -3.43 114.38 102.12 1v4r h ARG 85 Ca 0.00 -0.03 -0.49 0.00 0.10 0.00 0.00 59.98 59.56 1v4r h ARG 85 Cb 0.34 -0.09 -0.01 0.00 1.11 0.00 0.00 29.97 31.32 1v4r h ARG 85 CO 0.00 0.31 0.14 -1.17 0.10 0.00 0.00 179.97 179.35 1v4r s LEU 86 N -9.33 3.93 -0.18 0.08 2.96 -1.21 -4.99 118.68 109.95 1v4r s LEU 86 Ca -0.07 1.26 -0.29 0.00 -0.22 0.00 0.00 54.13 54.81 1v4r s LEU 86 Cb 0.17 -4.11 -0.05 0.00 0.50 0.00 0.00 46.19 42.70 1v4r s LEU 86 CO 0.72 -0.32 1.89 -1.59 -1.32 0.00 0.00 176.35 175.73 1v4r s LYS 87 N -3.42 3.61 0.00 1.98 -2.85 -1.26 -4.99 119.74 112.81 1v4r s LYS 87 Ca 0.54 1.94 0.00 0.00 -1.00 0.00 0.00 55.97 57.45 1v4r s LYS 87 Cb -0.10 -4.18 0.00 0.00 -2.06 0.00 0.00 37.83 31.49 1v4r s LYS 87 CO 0.24 -1.54 0.00 0.54 0.10 0.00 0.00 175.35 174.69 1v4r n ARG 88 N 8.06 0.39 0.22 1.78 1.74 -1.26 -4.85 116.66 122.73 1v4r n ARG 88 Ca 0.23 0.00 0.15 0.00 -0.77 0.00 0.00 57.85 57.46 1v4r n ARG 88 Cb 0.44 0.00 0.68 0.00 -1.02 0.00 0.00 32.46 32.57 1v4r n ARG 88 CO 0.00 0.00 0.00 1.98 -1.52 0.00 0.00 177.63 178.09 1v4r h MET 89 N 0.00 0.00 0.61 5.56 1.85 -2.03 -3.09 114.93 117.83 1v4r h MET 89 Ca 0.00 0.00 -0.03 0.00 -0.61 0.00 0.00 59.70 59.06 1v4r h MET 89 Cb 0.00 0.00 0.01 0.00 0.43 0.00 0.00 31.60 32.04 1v4r h MET 89 CO 0.00 0.00 -0.29 0.93 -0.40 0.00 0.00 176.91 177.15 1v4r h GLU 90 N 0.00 -0.79 -6.47 0.39 4.39 -1.99 -3.39 114.58 106.72 1v4r h GLU 90 Ca 0.00 0.05 -0.55 0.00 0.34 0.00 0.00 59.36 59.20 1v4r h GLU 90 Cb 0.33 0.18 -0.08 0.00 -0.10 0.00 0.00 28.75 29.08 1v4r h GLU 90 CO 0.00 -0.48 0.97 0.21 -1.16 0.00 0.00 179.01 178.56 1v4r s LYS 91 N -4.82 3.42 -0.74 2.33 2.47 -1.17 -4.96 119.74 116.27 1v4r s LYS 91 Ca -0.15 0.09 -0.27 0.00 -1.56 0.00 0.00 55.97 54.08 1v4r s LYS 91 Cb 0.02 -4.06 0.03 0.00 -1.46 0.00 0.00 37.83 32.36 1v4r s LYS 91 CO 0.48 -1.79 1.29 -0.80 0.16 0.00 0.00 175.35 174.69 1v4r s ASN 92 N 3.16 6.14 0.07 1.43 -0.87 -1.26 -4.55 114.94 119.05 1v4r s ASN 92 Ca 0.40 -0.43 -0.17 0.00 -1.57 0.00 0.00 52.86 51.10 1v4r s ASN 92 Cb -0.08 -2.56 -0.06 0.00 -0.02 0.00 0.00 41.25 38.53 1v4r s ASN 92 CO 0.22 -1.85 0.52 -0.83 -2.57 0.00 0.00 177.10 172.59 1v4r s GLY 93 N 3.85 2.57 -1.26 0.66 0.00 -1.26 -4.99 107.32 106.89 1v4r s GLY 93 Ca 0.36 -0.08 -0.09 0.00 0.00 0.00 0.00 44.72 44.92 1v4r s GLY 93 CO 0.15 0.30 1.85 1.03 0.00 0.00 0.00 173.10 176.44 1v4r n MET 94 N 1.56 3.76 -3.64 2.90 2.81 -1.26 -4.82 117.12 118.42 1v4r n MET 94 Ca -0.10 -3.64 -0.04 0.00 -1.81 0.00 0.00 57.70 52.11 1v4r n MET 94 Cb 0.51 -2.87 -0.07 0.00 -0.71 0.00 0.00 33.22 30.09 1v4r n MET 94 CO 0.00 0.00 0.00 -0.98 1.51 0.00 0.00 175.97 176.50 1v4r s ARG 95 N -0.04 0.45 0.22 0.03 1.70 -1.26 -5.18 118.95 114.87 1v4r s ARG 95 Ca 0.39 0.73 0.09 0.00 -0.47 0.00 0.00 55.73 56.47 1v4r s ARG 95 Cb 0.10 0.12 -0.04 0.00 -0.57 0.00 0.00 34.95 34.55 1v4r s ARG 95 CO 0.01 -0.09 -0.07 0.71 -1.08 0.00 0.00 175.30 174.78 1v4r s TYR 96 N 1.18 2.62 -0.51 5.89 2.02 -1.26 -5.09 117.35 122.20 1v4r s TYR 96 Ca -0.07 -0.23 -0.16 0.00 -0.37 0.00 0.00 57.07 56.24 1v4r s TYR 96 Cb -0.04 -1.23 0.09 0.00 -0.40 0.00 0.00 41.96 40.38 1v4r s TYR 96 CO -0.14 0.57 0.48 0.00 -1.57 0.00 0.00 175.55 174.88 1v4r s ALA 97 N -1.99 3.56 -1.74 3.71 0.00 -1.26 -4.94 121.76 119.12 1v4r s ALA 97 Ca 0.28 -2.23 0.05 0.00 0.00 0.00 0.00 51.96 50.05 1v4r s ALA 97 Cb -0.08 -3.20 0.17 0.00 0.00 0.00 0.00 23.12 20.02 1v4r s ALA 97 CO 0.17 -1.90 1.07 -0.35 0.00 0.00 0.00 175.76 174.74 1v4r n PRO 98 N 5.39 1.56 -3.13 0.00 -0.04 -1.26 -4.32 135.00 133.19 1v4r n PRO 98 Ca -0.12 -0.70 -0.19 0.00 -0.04 0.00 0.00 63.50 62.45 1v4r n PRO 98 Cb 0.42 -1.27 -0.05 0.00 -0.04 0.00 0.00 33.50 32.57 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 0.66 1.33 0.60 0.55 0.00 -1.26 -5.38 105.19 101.68 1v4r n GLY 99 Ca 0.06 -0.74 0.08 0.00 0.00 0.00 0.00 46.02 45.42 1v4r n GLY 99 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48