#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2k3r h GLU 16 N 0.00 0.83 -0.59 1.64 4.81 -2.05 -2.01 114.58 117.21 2k3r h GLU 16 Ca 0.00 -0.24 -0.04 0.00 -0.13 0.00 0.00 59.36 58.95 2k3r h GLU 16 Cb 0.00 -0.09 -0.03 0.00 0.63 0.00 0.00 28.75 29.27 2k3r h GLU 16 CO 0.00 0.85 0.22 0.00 -0.73 0.00 0.00 179.01 179.35 2k3r h ARG 17 N 0.76 0.90 -0.46 1.92 3.08 -2.03 -0.32 114.38 118.23 2k3r h ARG 17 Ca 0.14 -0.18 -0.04 0.00 0.07 0.00 0.00 59.98 59.98 2k3r h ARG 17 Cb 0.51 -0.14 -0.02 0.00 0.08 0.00 0.00 29.97 30.40 2k3r h ARG 17 CO 0.03 0.79 0.14 0.82 -1.07 0.00 0.00 179.97 180.68 2k3r h ILE 18 N 0.83 1.22 -0.69 2.04 1.08 -1.94 -1.81 117.51 118.24 2k3r h ILE 18 Ca 0.19 -0.74 -0.06 0.00 -0.39 0.00 0.00 64.86 63.86 2k3r h ILE 18 Cb 0.24 0.84 -0.03 0.00 -3.07 0.00 0.00 36.82 34.80 2k3r h ILE 18 CO -0.01 0.27 0.19 0.44 -0.69 0.00 0.00 178.15 178.35 2k3r h ASP 19 N 0.60 1.01 -0.40 1.72 3.32 -0.56 0.75 116.42 122.86 2k3r h ASP 19 Ca 0.15 -0.20 -0.04 0.00 0.02 0.00 0.00 57.03 56.96 2k3r h ASP 19 Cb 0.27 -0.26 -0.02 0.00 0.22 0.00 0.00 39.33 39.54 2k3r h ASP 19 CO -0.00 0.96 0.11 0.40 -1.72 0.00 0.00 179.24 178.98 2k3r h ILE 20 N 1.03 1.23 -0.69 0.35 2.04 -0.63 -1.53 117.51 119.30 2k3r h ILE 20 Ca 0.22 -0.77 -0.05 0.00 1.00 0.00 0.00 64.86 65.27 2k3r h ILE 20 Cb 0.33 0.96 -0.03 0.00 -0.74 0.00 0.00 36.82 37.33 2k3r h ILE 20 CO -0.00 0.27 0.26 -0.07 0.00 0.00 0.00 178.15 178.60 2k3r h LEU 21 N 0.51 0.98 -0.38 1.44 4.07 -0.89 -1.75 115.31 119.29 2k3r h LEU 21 Ca 0.13 -0.18 0.01 0.00 0.08 0.00 0.00 57.88 57.91 2k3r h LEU 21 Cb 0.30 -0.25 -0.02 0.00 1.08 0.00 0.00 40.66 41.76 2k3r h LEU 21 CO -0.00 0.90 0.24 0.15 -1.08 0.00 0.00 178.44 178.65 2k3r h PHE 22 N 1.00 0.46 -0.61 1.13 3.57 0.72 0.14 116.94 123.34 2k3r h PHE 22 Ca 0.23 0.01 -0.01 0.00 3.53 0.00 0.00 57.97 61.73 2k3r h PHE 22 Cb 0.24 -0.15 -0.03 0.00 2.79 0.00 0.00 35.95 38.80 2k3r h PHE 22 CO 0.02 0.28 0.35 0.77 -2.23 0.00 0.00 178.31 177.50 2k3r h SER 23 N 0.49 0.75 -0.60 0.41 0.02 -0.92 -0.77 113.55 112.94 2k3r h SER 23 Ca 0.14 -0.08 -0.04 0.00 -0.84 0.00 0.00 61.79 60.97 2k3r h SER 23 Cb -0.04 -0.19 -0.03 0.00 0.14 0.00 0.00 62.40 62.28 2k3r h SER 23 CO -0.04 0.61 0.22 -0.07 -1.14 0.00 0.00 176.83 176.41 2k3r h LEU 24 N 0.83 0.85 -0.80 5.07 3.38 -1.07 -2.59 115.31 120.97 2k3r h LEU 24 Ca 0.22 -0.19 -0.06 0.00 0.09 0.00 0.00 57.88 57.94 2k3r h LEU 24 Cb 0.01 -0.22 -0.03 0.00 0.09 0.00 0.00 40.66 40.52 2k3r h LEU 24 CO -0.04 0.80 0.16 0.00 0.09 0.00 0.00 178.44 179.46 2k3r h ALA 25 N 1.08 1.02 -0.39 1.53 0.00 -0.53 -2.57 119.26 119.39 2k3r h ALA 25 Ca 0.20 -0.24 -0.10 0.00 0.00 0.00 0.00 54.91 54.77 2k3r h ALA 25 Cb 0.24 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 17.76 2k3r h ALA 25 CO -0.01 0.64 -0.14 1.49 0.00 0.00 0.00 179.25 181.23 2k3r h GLU 26 N 1.01 0.78 -0.39 0.00 4.81 -0.89 -1.63 114.58 118.26 2k3r h GLU 26 Ca 0.21 -0.32 -0.06 0.00 -0.13 0.00 0.00 59.36 59.06 2k3r h GLU 26 Cb 0.36 -0.03 -0.01 0.00 0.63 0.00 0.00 28.75 29.69 2k3r h GLU 26 CO 0.00 0.94 0.01 -0.09 -0.73 0.00 0.00 179.01 179.14 2k3r h ARG 27 N 0.58 0.68 -0.26 1.92 2.43 -1.29 -3.20 114.38 115.24 2k3r h ARG 27 Ca 0.09 -0.21 -0.06 0.00 -0.81 0.00 0.00 59.98 58.99 2k3r h ARG 27 Cb 0.68 -0.06 -0.01 0.00 -0.42 0.00 0.00 29.97 30.15 2k3r h ARG 27 CO 0.05 0.77 -0.11 -0.24 -1.51 0.00 0.00 179.97 178.92 2k3r h VAL 28 N 0.51 1.21 0.41 0.20 3.04 -1.51 -3.27 116.25 116.84 2k3r h VAL 28 Ca 0.11 -0.94 -0.01 0.00 -1.01 0.00 0.00 66.70 64.86 2k3r h VAL 28 Cb 0.46 1.14 -0.03 0.00 -2.01 0.00 0.00 31.29 30.85 2k3r h VAL 28 CO 0.02 0.30 -0.49 0.15 -1.01 0.00 0.00 177.57 176.55 2k3r h PHE 29 N 0.40 -1.35 -0.15 3.17 3.57 -1.29 0.36 116.94 121.65 2k3r h PHE 29 Ca 0.08 0.01 -0.02 0.00 3.53 0.00 0.00 57.97 61.57 2k3r h PHE 29 Cb 0.45 0.54 -0.01 0.00 2.79 0.00 0.00 35.95 39.71 2k3r h PHE 29 CO 0.01 -0.64 0.01 -1.00 -2.23 0.00 0.00 178.31 174.46 2k3r h PRO 30 N -0.93 0.21 -0.23 6.41 0.13 -1.70 -2.97 132.00 132.93 2k3r h PRO 30 Ca -0.04 -0.03 -0.01 0.00 -0.87 0.00 0.00 66.00 65.05 2k3r h PRO 30 Cb 0.83 -0.04 -0.01 0.00 0.13 0.00 0.00 31.00 31.91 2k3r h PRO 30 CO -0.10 0.23 0.12 -0.92 -0.23 0.00 0.00 178.00 177.09 2k3r h TYR 31 N 0.21 0.33 -1.36 1.56 3.20 -1.39 -3.45 116.97 116.08 2k3r h TYR 31 Ca 0.05 -0.01 0.13 0.00 3.14 0.00 0.00 58.73 62.03 2k3r h TYR 31 Cb 0.14 -0.10 -0.22 0.00 1.54 0.00 0.00 36.73 38.09 2k3r h TYR 31 CO 0.00 0.32 -0.02 0.45 -1.64 0.00 0.00 178.16 177.27 2k3r s SER 32 N -5.57 -0.95 0.30 -2.11 0.15 0.12 -5.04 113.70 100.60 2k3r s SER 32 Ca -0.13 1.09 0.04 0.00 0.70 0.00 0.00 55.95 57.65 2k3r s SER 32 Cb 0.08 2.00 0.64 0.00 -1.71 0.00 0.00 66.02 67.03 2k3r s SER 32 CO 0.71 -0.18 1.84 -0.65 1.20 0.00 0.00 173.24 176.16 2k3r h PRO 33 N 7.84 0.87 -0.45 5.44 0.11 -1.76 -2.05 132.00 142.00 2k3r h PRO 33 Ca -0.18 -0.05 -0.10 0.00 0.11 0.00 0.00 66.00 65.78 2k3r h PRO 33 Cb 1.12 -0.20 -0.01 0.00 0.11 0.00 0.00 31.00 32.02 2k3r h PRO 33 CO 0.11 0.58 -0.09 1.49 -0.21 0.00 0.00 178.00 179.87 2k3r h GLU 34 N 0.90 0.86 -0.66 1.05 4.57 -1.92 0.41 114.58 119.79 2k3r h GLU 34 Ca 0.49 -0.32 -0.04 0.00 -1.18 0.00 0.00 59.36 58.31 2k3r h GLU 34 Cb 0.59 -0.05 -0.03 0.00 -0.16 0.00 0.00 28.75 29.09 2k3r h GLU 34 CO -0.26 0.96 0.25 -0.07 -1.18 0.00 0.00 179.01 178.71 2k3r h LEU 35 N 0.70 0.92 -1.21 1.64 3.38 -1.87 -3.08 115.31 115.79 2k3r h LEU 35 Ca 0.12 -0.18 -0.03 0.00 0.09 0.00 0.00 57.88 57.87 2k3r h LEU 35 Cb 0.63 -0.24 -0.02 0.00 0.09 0.00 0.00 40.66 41.12 2k3r h LEU 35 CO 0.04 0.85 0.16 0.00 0.09 0.00 0.00 178.44 179.59 2k3r h ALA 36 N 1.11 1.37 -0.29 1.53 0.00 -0.98 -1.46 119.26 120.53 2k3r h ALA 36 Ca 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 54.91 54.98 2k3r h ALA 36 Cb 0.23 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 17.80 2k3r h ALA 36 CO -0.02 0.46 0.19 -0.22 0.00 0.00 0.00 179.25 179.67 2k3r h LYS 37 N 0.70 0.38 -0.44 0.00 1.63 -0.12 -1.40 116.57 117.31 2k3r h LYS 37 Ca 0.16 -0.02 -0.05 0.00 -0.85 0.00 0.00 60.65 59.89 2k3r h LYS 37 Cb 0.19 -0.08 -0.02 0.00 -0.60 0.00 0.00 32.23 31.72 2k3r h LYS 37 CO -0.01 0.25 0.09 0.00 -3.45 0.00 0.00 179.45 176.32 2k3r h ARG 38 N 0.39 0.72 -0.27 1.90 3.08 -1.20 -2.30 114.38 116.69 2k3r h ARG 38 Ca 0.11 -0.18 -0.02 0.00 0.07 0.00 0.00 59.98 59.95 2k3r h ARG 38 Cb -0.04 -0.09 -0.01 0.00 0.08 0.00 0.00 29.97 29.91 2k3r h ARG 38 CO -0.03 0.73 0.09 1.88 -1.07 0.00 0.00 179.97 181.57 2k3r h TYR 39 N 0.58 0.43 -0.40 3.04 0.05 -1.29 -1.07 116.97 118.31 2k3r h TYR 39 Ca 0.14 -0.04 -0.05 0.00 0.05 0.00 0.00 58.73 58.82 2k3r h TYR 39 Cb 0.35 -0.12 -0.02 0.00 1.01 0.00 0.00 36.73 37.95 2k3r h TYR 39 CO 0.02 0.46 0.05 0.28 -1.05 0.00 0.00 178.16 177.93 2k3r h VAL 40 N 0.27 1.25 -0.19 -2.88 2.07 -1.29 -0.65 116.25 114.83 2k3r h VAL 40 Ca 0.09 -0.90 -0.05 0.00 0.82 0.00 0.00 66.70 66.65 2k3r h VAL 40 Cb 0.23 1.05 -0.01 0.00 -1.52 0.00 0.00 31.29 31.04 2k3r h VAL 40 CO -0.00 0.31 -0.12 -0.08 0.02 0.00 0.00 177.57 177.69 2k3r h GLU 41 N 0.52 0.31 -0.58 1.57 4.81 -1.16 1.05 114.58 121.10 2k3r h GLU 41 Ca 0.12 -0.07 -0.01 0.00 -0.13 0.00 0.00 59.36 59.26 2k3r h GLU 41 Cb 0.39 -0.04 -0.03 0.00 0.63 0.00 0.00 28.75 29.70 2k3r h GLU 41 CO 0.01 0.44 0.31 1.25 -0.73 0.00 0.00 179.01 180.29 2k3r h LEU 42 N 0.29 0.73 -0.79 1.64 5.85 -1.20 -2.68 115.31 119.16 2k3r h LEU 42 Ca 0.06 -0.10 -0.07 0.00 0.84 0.00 0.00 57.88 58.61 2k3r h LEU 42 Cb 0.40 -0.19 -0.03 0.00 0.37 0.00 0.00 40.66 41.21 2k3r h LEU 42 CO 0.02 0.62 0.16 0.00 -0.34 0.00 0.00 178.44 178.91 2k3r h ALA 43 N 1.14 1.01 -0.65 1.25 0.00 0.11 -1.13 119.26 120.99 2k3r h ALA 43 Ca 0.20 -0.24 -0.04 0.00 0.00 0.00 0.00 54.91 54.84 2k3r h ALA 43 Cb 0.06 -0.26 -0.03 0.00 0.00 0.00 0.00 17.79 17.56 2k3r h ALA 43 CO -0.03 0.65 0.26 -0.07 0.00 0.00 0.00 179.25 180.06 2k3r h LEU 44 N 1.02 0.90 -0.67 0.00 -0.00 0.10 0.19 115.31 116.84 2k3r h LEU 44 Ca 0.21 -0.17 -0.03 0.00 -0.00 0.00 0.00 57.88 57.89 2k3r h LEU 44 Cb 0.36 -0.23 -0.03 0.00 -0.00 0.00 0.00 40.66 40.76 2k3r h LEU 44 CO 0.00 0.82 0.29 0.25 -0.00 0.00 0.00 178.44 179.81 2k3r h LEU 45 N 0.92 0.91 -0.48 1.67 5.85 -1.13 -2.50 115.31 120.54 2k3r h LEU 45 Ca 0.22 -0.15 -0.01 0.00 0.84 0.00 0.00 57.88 58.77 2k3r h LEU 45 Cb 0.20 -0.23 -0.02 0.00 0.37 0.00 0.00 40.66 40.98 2k3r h LEU 45 CO -0.02 0.81 0.26 0.58 -0.34 0.00 0.00 178.44 179.73 2k3r h VAL 46 N 0.94 1.17 -0.43 1.05 2.07 -0.86 -1.75 116.25 118.44 2k3r h VAL 46 Ca 0.23 -0.45 -0.02 0.00 0.82 0.00 0.00 66.70 67.28 2k3r h VAL 46 Cb 0.17 0.58 -0.02 0.00 -1.52 0.00 0.00 31.29 30.50 2k3r h VAL 46 CO -0.02 0.18 0.18 -0.61 0.02 0.00 0.00 177.57 177.32 2k3r h GLN 47 N 0.64 0.63 -0.41 1.57 4.15 -0.22 0.48 115.11 121.95 2k3r h GLN 47 Ca 0.17 -0.11 -0.10 0.00 0.77 0.00 0.00 58.65 59.38 2k3r h GLN 47 Cb 0.06 -0.10 -0.01 0.00 0.21 0.00 0.00 27.48 27.63 2k3r h GLN 47 CO -0.03 0.58 -0.14 -0.56 -1.93 0.00 0.00 178.83 176.76 2k3r h GLN 48 N 0.55 0.82 -0.62 1.69 3.07 -1.39 -1.59 115.11 117.64 2k3r h GLN 48 Ca 0.14 -0.33 -0.04 0.00 0.09 0.00 0.00 58.65 58.51 2k3r h GLN 48 Cb 0.18 -0.04 -0.03 0.00 0.08 0.00 0.00 27.48 27.67 2k3r h GLN 48 CO -0.01 0.96 0.21 0.87 0.09 0.00 0.00 178.83 180.95 2k3r h LYS 49 N 0.63 0.95 0.00 0.06 1.79 -0.92 -0.96 116.57 118.12 2k3r h LYS 49 Ca 0.10 -0.19 0.00 0.00 -2.18 0.00 0.00 60.65 58.38 2k3r h LYS 49 Cb 0.68 -0.14 0.00 0.00 -1.58 0.00 0.00 32.23 31.18 2k3r h LYS 49 CO 0.05 0.83 0.00 0.00 -1.08 0.00 0.00 179.45 179.24 2k3r n ALA 50 N -2.39 1.81 -3.48 3.86 0.00 0.16 -4.92 120.51 115.55 2k3r n ALA 50 Ca 0.04 0.02 -0.23 0.00 0.00 0.00 0.00 53.44 53.27 2k3r n ALA 50 Cb 0.20 -1.37 0.06 0.00 0.00 0.00 0.00 19.45 18.33 2k3r n ALA 50 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.50 178.67 2k3r n LYS 51 N -2.02 -2.14 -5.07 0.00 4.81 -0.37 -5.00 118.16 108.37 2k3r n LYS 51 Ca 0.03 0.67 -0.32 0.00 -0.87 0.00 0.00 58.31 57.82 2k3r n LYS 51 Cb 0.26 -5.04 -0.16 0.00 0.02 0.00 0.00 35.03 30.11 2k3r n LYS 51 CO 0.00 0.00 0.00 0.14 1.17 0.00 0.00 177.40 178.71 2k3r s VAL 52 N -3.45 2.41 0.04 3.15 -7.23 -0.95 -5.05 120.40 109.32 2k3r s VAL 52 Ca 0.42 -0.90 -0.18 0.00 -1.81 0.00 0.00 61.98 59.50 2k3r s VAL 52 Cb -0.10 -1.95 -0.06 0.00 0.56 0.00 0.00 36.38 34.83 2k3r s VAL 52 CO 0.80 0.55 0.53 -0.54 -0.31 0.00 0.00 175.10 176.13 2k3r s LYS 53 N 0.24 4.16 -0.26 4.82 -0.14 -1.26 -4.77 119.74 122.53 2k3r s LYS 53 Ca -0.13 0.66 -0.01 0.00 -1.36 0.00 0.00 55.97 55.12 2k3r s LYS 53 Cb -0.17 -3.25 0.08 0.00 -1.68 0.00 0.00 37.83 32.81 2k3r s LYS 53 CO 0.07 0.60 0.05 0.42 -0.76 0.00 0.00 175.35 175.73 2k3r s ILE 54 N -0.93 0.92 0.26 2.17 1.09 -1.26 -5.02 121.20 118.43 2k3r s ILE 54 Ca 0.28 -1.10 -0.02 0.00 -1.10 0.00 0.00 60.65 58.70 2k3r s ILE 54 Cb -0.19 -1.50 0.26 0.00 -1.06 0.00 0.00 42.46 39.97 2k3r s ILE 54 CO 0.17 -0.40 1.86 -0.65 -0.10 0.00 0.00 174.94 175.82 2k3r h PRO 55 N 8.10 1.03 0.00 2.79 0.11 -2.02 -3.40 132.00 138.61 2k3r h PRO 55 Ca -0.15 -0.06 0.00 0.00 0.11 0.00 0.00 66.00 65.90 2k3r h PRO 55 Cb 1.06 -0.23 0.00 0.00 0.11 0.00 0.00 31.00 31.94 2k3r h PRO 55 CO 0.42 0.68 -0.14 0.54 -0.21 0.00 0.00 178.00 179.28 2k3r n ARG 56 N -4.57 0.39 -0.18 1.05 1.74 -1.26 -4.71 116.66 109.12 2k3r n ARG 56 Ca 0.15 0.00 -0.08 0.00 -0.77 0.00 0.00 57.85 57.16 2k3r n ARG 56 Cb 0.23 -0.57 0.02 0.00 -1.02 0.00 0.00 32.46 31.11 2k3r n ARG 56 CO 0.00 0.00 0.00 0.87 -1.52 0.00 0.00 177.63 176.98 2k3r h LYS 57 N 0.00 0.75 0.00 5.56 1.57 -1.98 -1.37 116.57 121.10 2k3r h LYS 57 Ca 0.00 -0.11 -0.37 0.00 -1.87 0.00 0.00 60.65 58.30 2k3r h LYS 57 Cb 0.14 -0.13 -0.07 0.00 0.08 0.00 0.00 32.23 32.25 2k3r h LYS 57 CO 0.00 0.63 -2.34 0.91 -0.57 0.00 0.00 179.45 178.08 2k3r n TRP 58 N -4.58 0.09 -0.13 -1.35 7.02 -1.26 -4.38 117.44 112.84 2k3r n TRP 58 Ca 0.02 0.03 -0.09 0.00 -1.02 0.00 0.00 57.50 56.44 2k3r n TRP 58 Cb 0.12 -1.02 -0.01 0.00 -2.42 0.00 0.00 31.31 27.99 2k3r n TRP 58 CO 0.00 0.00 0.00 -0.22 -2.02 0.00 0.00 177.69 175.45 2k3r h LYS 59 N 0.00 0.59 -0.02 -0.99 3.64 -1.74 -2.09 116.57 115.96 2k3r h LYS 59 Ca -0.53 -0.11 0.00 0.00 -1.27 0.00 0.00 60.65 58.74 2k3r h LYS 59 Cb 2.19 -0.09 0.00 0.00 -0.41 0.00 0.00 32.23 33.92 2k3r h LYS 59 CO 0.02 0.56 -0.12 0.54 -2.27 0.00 0.00 179.45 178.18 2k3r n ARG 60 N -4.65 1.72 -0.62 1.90 5.12 -0.53 -4.44 116.66 115.17 2k3r n ARG 60 Ca -0.00 -1.26 0.06 0.00 -1.93 0.00 0.00 57.85 54.72 2k3r n ARG 60 Cb 0.15 -1.47 0.19 0.00 -1.16 0.00 0.00 32.46 30.17 2k3r n ARG 60 CO 0.00 0.00 0.00 0.54 -1.93 0.00 0.00 177.63 176.24 2k3r n ARG 61 N 0.46 1.47 -3.88 5.56 1.74 -0.79 -4.91 116.66 116.31 2k3r n ARG 61 Ca 0.15 -3.18 -0.09 0.00 -0.77 0.00 0.00 57.85 53.96 2k3r n ARG 61 Cb 0.46 -1.52 -0.07 0.00 -1.02 0.00 0.00 32.46 30.32 2k3r n ARG 61 CO 0.00 0.00 0.00 1.52 -1.52 0.00 0.00 177.63 177.63 2k3r s TYR 62 N -3.02 0.20 0.12 -1.55 1.13 -1.17 -0.29 117.35 112.78 2k3r s TYR 62 Ca 0.37 -0.62 -0.07 0.00 -1.41 0.00 0.00 57.07 55.35 2k3r s TYR 62 Cb 0.36 -0.06 -0.06 0.00 -1.10 0.00 0.00 41.96 41.11 2k3r s TYR 62 CO -0.07 -0.58 0.39 0.00 -2.51 0.00 0.00 175.55 172.78 2k3r h LYS 64 N 3.10 1.01 0.11 0.00 1.57 -1.99 -1.73 116.57 118.65 2k3r h LYS 64 Ca -0.47 -0.21 -0.31 0.00 -1.87 0.00 0.00 60.65 57.79 2k3r h LYS 64 Cb 1.17 -0.15 -0.01 0.00 0.08 0.00 0.00 32.23 33.33 2k3r h LYS 64 CO 0.70 0.88 -1.54 -0.22 -0.57 0.00 0.00 179.45 178.70 2k3r h LYS 65 N 0.95 0.24 -0.39 3.15 3.64 -1.99 -3.39 116.57 118.77 2k3r h LYS 65 Ca 0.21 -0.41 -0.11 0.00 -1.27 0.00 0.00 60.65 59.07 2k3r h LYS 65 Cb 0.28 0.15 -0.01 0.00 -0.41 0.00 0.00 32.23 32.24 2k3r h LYS 65 CO -0.01 1.10 -0.19 0.00 -2.27 0.00 0.00 179.45 178.08 2k3r n HIS 67 N -4.25 -1.09 -4.28 0.00 8.25 -0.66 -4.79 115.22 108.40 2k3r n HIS 67 Ca -0.02 0.14 -0.16 0.00 -0.26 0.00 0.00 57.72 57.43 2k3r n HIS 67 Cb 0.42 -3.63 -0.10 0.00 1.12 0.00 0.00 29.99 27.80 2k3r n HIS 67 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 2k3r s ALA 68 N -2.93 1.62 0.23 -1.41 0.00 -1.26 -3.47 121.76 114.54 2k3r s ALA 68 Ca 0.08 -1.54 -0.32 0.00 0.00 0.00 0.00 51.96 50.19 2k3r s ALA 68 Cb -0.04 0.00 -0.12 0.00 0.00 0.00 0.00 23.12 22.97 2k3r s ALA 68 CO 0.10 -0.04 1.68 0.34 0.00 0.00 0.00 175.76 177.84 2k3r n PHE 69 N -0.23 2.76 -3.52 0.00 -0.00 -1.26 -2.16 117.46 113.05 2k3r n PHE 69 Ca -0.10 0.11 -0.42 0.00 -0.00 0.00 0.00 57.45 57.05 2k3r n PHE 69 Cb 0.60 -2.65 -0.09 0.00 -0.00 0.00 0.00 39.48 37.35 2k3r n PHE 69 CO 0.00 0.00 0.00 -1.17 -0.00 0.00 0.00 176.76 175.59 2k3r s LEU 70 N 0.70 5.44 -0.02 -2.13 1.98 0.61 -4.66 118.68 120.60 2k3r s LEU 70 Ca 0.72 -1.56 0.01 0.00 -2.89 0.00 0.00 54.13 50.41 2k3r s LEU 70 Cb -0.51 -2.05 0.01 0.00 0.66 0.00 0.00 46.19 44.29 2k3r s LEU 70 CO 0.37 -0.62 -0.04 -0.69 -1.89 0.00 0.00 176.35 173.48 2k3r s VAL 71 N 1.48 0.42 0.49 1.68 1.01 -1.26 -4.61 120.40 119.60 2k3r s VAL 71 Ca 0.04 -0.14 -0.24 0.00 0.00 0.00 0.00 61.98 61.64 2k3r s VAL 71 Cb -0.24 -0.41 -0.07 0.00 0.00 0.00 0.00 36.38 35.66 2k3r s VAL 71 CO 0.03 0.16 1.35 -2.84 0.00 0.00 0.00 175.10 173.80 2k3r s PRO 72 N 0.39 3.49 0.00 2.72 0.02 -1.26 -3.19 135.00 137.17 2k3r s PRO 72 Ca -0.04 2.24 0.00 0.00 0.02 0.00 0.00 61.00 63.21 2k3r s PRO 72 Cb -0.08 -2.47 0.00 0.00 0.02 0.00 0.00 34.50 31.97 2k3r s PRO 72 CO -0.00 -0.91 0.00 0.41 -0.33 0.00 0.00 177.00 176.16 2k3r n GLY 73 N 0.64 3.28 0.05 0.52 0.00 0.49 -4.93 105.19 105.24 2k3r n GLY 73 Ca 0.07 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.09 2k3r n GLY 73 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 2k3r n ILE 74 N -1.38 0.00 1.07 -0.61 5.41 -1.19 -4.76 119.36 117.90 2k3r n ILE 74 Ca 0.00 0.22 0.12 0.00 1.00 0.00 0.00 62.75 64.09 2k3r n ILE 74 Cb 0.00 -1.20 0.10 0.00 -0.71 0.00 0.00 39.64 37.83 2k3r n ILE 74 CO 0.00 0.00 0.00 -0.46 0.00 0.00 0.00 176.55 176.09 2k3r n ASN 75 N -1.96 1.63 -3.60 4.38 6.94 -1.26 -4.82 115.26 116.56 2k3r n ASN 75 Ca 0.00 -1.27 -0.16 0.00 -0.02 0.00 0.00 54.58 53.14 2k3r n ASN 75 Cb 0.00 0.42 -0.07 0.00 -2.36 0.00 0.00 39.78 37.77 2k3r n ASN 75 CO 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 177.26 176.23 2k3r s ALA 76 N -2.54 -1.38 -0.02 -2.53 0.00 -1.26 0.54 121.76 114.58 2k3r s ALA 76 Ca 0.19 0.87 0.04 0.00 0.00 0.00 0.00 51.96 53.06 2k3r s ALA 76 Cb 0.18 0.10 -0.01 0.00 0.00 0.00 0.00 23.12 23.40 2k3r s ALA 76 CO 0.59 -0.37 -0.14 0.50 0.00 0.00 0.00 175.76 176.34 2k3r s ARG 77 N -1.50 1.25 -0.08 0.00 3.52 -0.54 0.18 118.95 121.79 2k3r s ARG 77 Ca -0.11 -0.51 0.04 0.00 -0.13 0.00 0.00 55.73 55.02 2k3r s ARG 77 Cb -0.02 -1.18 0.00 0.00 -1.56 0.00 0.00 34.95 32.19 2k3r s ARG 77 CO 0.06 0.28 -0.20 0.54 -0.81 0.00 0.00 175.30 175.17 2k3r s VAL 78 N -0.22 1.71 -0.12 7.11 0.11 -1.26 -1.82 120.40 125.92 2k3r s VAL 78 Ca 0.03 -0.83 -0.00 0.00 -2.93 0.00 0.00 61.98 58.25 2k3r s VAL 78 Cb -0.07 -1.49 -0.02 0.00 -1.53 0.00 0.00 36.38 33.27 2k3r s VAL 78 CO -0.00 0.48 -0.10 -0.60 -3.33 0.00 0.00 175.10 171.55 2k3r s ARG 79 N 0.35 3.28 -0.21 1.54 3.52 -0.76 -4.95 118.95 121.72 2k3r s ARG 79 Ca -0.14 -0.63 -0.06 0.00 -0.13 0.00 0.00 55.73 54.76 2k3r s ARG 79 Cb -0.16 -2.66 -0.03 0.00 -1.56 0.00 0.00 34.95 30.53 2k3r s ARG 79 CO 0.06 0.32 0.04 -0.51 -0.81 0.00 0.00 175.30 174.40 2k3r s LEU 80 N 0.10 3.45 -0.14 -0.88 1.02 -1.26 -0.94 118.68 120.04 2k3r s LEU 80 Ca -0.04 -0.14 -0.05 0.00 0.02 0.00 0.00 54.13 53.92 2k3r s LEU 80 Cb -0.14 -1.89 -0.04 0.00 0.02 0.00 0.00 46.19 44.14 2k3r s LEU 80 CO 0.04 0.06 0.05 -0.13 0.02 0.00 0.00 176.35 176.39 2k3r s ARG 81 N 1.06 3.52 -0.42 1.70 0.52 -0.02 -5.02 118.95 120.29 2k3r s ARG 81 Ca 0.03 -0.33 -0.08 0.00 -0.52 0.00 0.00 55.73 54.83 2k3r s ARG 81 Cb -0.14 -3.05 0.08 0.00 0.52 0.00 0.00 34.95 32.36 2k3r s ARG 81 CO 0.02 0.52 0.25 -0.65 0.02 0.00 0.00 175.30 175.47 2k3r s GLN 82 N -0.34 2.53 0.26 3.54 -0.21 -1.26 -3.41 119.66 120.76 2k3r s GLN 82 Ca 0.08 -1.52 0.02 0.00 0.02 0.00 0.00 55.36 53.96 2k3r s GLN 82 Cb -0.12 -3.75 -0.05 0.00 1.00 0.00 0.00 33.01 30.08 2k3r s GLN 82 CO 0.02 -0.98 0.08 0.15 -2.12 0.00 0.00 175.29 172.44 2k3r s LYS 83 N 1.38 1.41 -1.56 2.91 1.02 -1.26 -4.99 119.74 118.66 2k3r s LYS 83 Ca 0.03 -1.76 -0.09 0.00 0.02 0.00 0.00 55.97 54.17 2k3r s LYS 83 Cb -0.23 -0.37 -0.04 0.00 -0.52 0.00 0.00 37.83 36.67 2k3r s LYS 83 CO 0.01 -0.25 2.82 -2.13 -0.92 0.00 0.00 175.35 174.88 2k3r n ARG 84 N -0.47 3.83 -3.59 1.68 0.63 -1.26 -4.06 116.66 113.43 2k3r n ARG 84 Ca -0.01 -2.46 -0.13 0.00 -0.92 0.00 0.00 57.85 54.33 2k3r n ARG 84 Cb 0.66 -2.79 -0.12 0.00 0.45 0.00 0.00 32.46 30.66 2k3r n ARG 84 CO 0.00 0.00 0.00 -1.64 -2.51 0.00 0.00 177.63 173.48 2k3r s MET 85 N 1.60 0.20 0.33 -0.14 -1.94 -1.26 -5.09 119.30 112.99 2k3r s MET 85 Ca 0.66 0.64 -0.29 0.00 -1.71 0.00 0.00 55.69 54.99 2k3r s MET 85 Cb 0.18 -0.29 -0.11 0.00 2.01 0.00 0.00 34.83 36.62 2k3r s MET 85 CO -0.07 -0.40 1.49 -2.14 -0.01 0.00 0.00 175.02 173.89 2k3r s PRO 86 N 2.44 4.16 -0.08 2.03 0.02 -1.11 -4.83 135.00 137.64 2k3r s PRO 86 Ca 0.04 2.49 -0.14 0.00 0.02 0.00 0.00 61.00 63.41 2k3r s PRO 86 Cb -0.13 -3.02 0.03 0.00 0.02 0.00 0.00 34.50 31.40 2k3r s PRO 86 CO -0.11 -0.51 0.35 -1.01 -0.33 0.00 0.00 177.00 175.40 2k3r s HIS 87 N -0.62 -0.31 0.04 6.54 3.76 -1.22 -1.15 115.29 122.32 2k3r s HIS 87 Ca 0.56 0.68 0.05 0.00 -0.15 0.00 0.00 55.06 56.21 2k3r s HIS 87 Cb -0.45 0.13 -0.02 0.00 1.11 0.00 0.00 32.58 33.34 2k3r s HIS 87 CO 0.54 -0.29 -0.15 0.96 -0.85 0.00 0.00 174.74 174.96 2k3r s ILE 88 N -0.49 1.16 -0.12 0.60 -4.36 -0.85 -0.84 121.20 116.30 2k3r s ILE 88 Ca -0.06 -0.99 0.01 0.00 -0.26 0.00 0.00 60.65 59.35 2k3r s ILE 88 Cb -0.04 -1.04 -0.01 0.00 1.25 0.00 0.00 42.46 42.62 2k3r s ILE 88 CO 0.02 0.04 -0.16 0.68 0.24 0.00 0.00 174.94 175.77 2k3r s VAL 89 N -0.81 2.80 -0.08 8.37 -7.23 -0.11 -1.17 120.40 122.16 2k3r s VAL 89 Ca 0.02 -0.75 0.04 0.00 -1.81 0.00 0.00 61.98 59.48 2k3r s VAL 89 Cb -0.08 -2.15 0.00 0.00 0.56 0.00 0.00 36.38 34.71 2k3r s VAL 89 CO 0.01 0.53 -0.20 -0.69 -0.31 0.00 0.00 175.10 174.44 2k3r s VAL 90 N 0.34 1.74 -0.03 1.32 1.01 0.20 -1.83 120.40 123.16 2k3r s VAL 90 Ca -0.13 -0.85 0.04 0.00 0.00 0.00 0.00 61.98 61.05 2k3r s VAL 90 Cb -0.16 -1.52 -0.01 0.00 0.00 0.00 0.00 36.38 34.69 2k3r s VAL 90 CO 0.07 0.49 -0.16 -1.59 0.00 0.00 0.00 175.10 173.91 2k3r s LYS 91 N 0.35 1.54 -0.12 2.72 0.00 -0.75 0.69 119.74 124.16 2k3r s LYS 91 Ca -0.15 -0.56 -0.07 0.00 0.00 0.00 0.00 55.97 55.19 2k3r s LYS 91 Cb -0.16 -1.39 -0.04 0.00 0.00 0.00 0.00 37.83 36.24 2k3r s LYS 91 CO 0.06 0.26 0.14 0.00 0.00 0.00 0.00 175.35 175.81 2k3r h LEU 93 N 4.96 0.80 -0.32 0.00 3.38 -0.25 0.24 115.31 124.13 2k3r h LEU 93 Ca -0.55 -0.19 -0.12 0.00 0.09 0.00 0.00 57.88 57.11 2k3r h LEU 93 Cb 1.23 -0.21 -0.01 0.00 0.09 0.00 0.00 40.66 41.76 2k3r h LEU 93 CO 0.58 0.78 -0.27 -0.33 0.09 0.00 0.00 178.44 179.29 2k3r h GLU 94 N 0.78 0.74 -0.01 1.13 3.07 -1.90 -3.09 114.58 115.30 2k3r h GLU 94 Ca 0.18 -0.37 -0.21 0.00 -0.50 0.00 0.00 59.36 58.46 2k3r h GLU 94 Cb 0.25 0.01 -0.00 0.00 -0.84 0.00 0.00 28.75 28.16 2k3r h GLU 94 CO -0.01 0.99 -0.89 0.00 -1.40 0.00 0.00 179.01 177.70 2k3r n GLY 96 N 0.87 0.59 3.34 0.00 0.00 0.83 -5.02 105.19 105.79 2k3r n GLY 96 Ca -0.06 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.69 2k3r n GLY 96 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 2k3r s HIS 97 N -2.37 2.09 -0.20 1.61 3.76 -1.14 -4.87 115.29 114.16 2k3r s HIS 97 Ca 0.00 -0.40 -0.09 0.00 -0.15 0.00 0.00 55.06 54.42 2k3r s HIS 97 Cb 0.00 -1.16 -0.05 0.00 1.11 0.00 0.00 32.58 32.48 2k3r s HIS 97 CO 0.00 0.25 0.11 -1.50 -0.85 0.00 0.00 174.74 172.75 2k3r s ILE 98 N -1.04 5.19 0.07 0.60 1.10 -1.26 -1.59 121.20 124.27 2k3r s ILE 98 Ca 0.11 0.11 0.09 0.00 -0.51 0.00 0.00 60.65 60.45 2k3r s ILE 98 Cb -0.10 -3.37 -0.03 0.00 0.15 0.00 0.00 42.46 39.11 2k3r s ILE 98 CO 0.05 0.43 -0.25 -0.04 -2.11 0.00 0.00 174.94 173.02 2k3r s MET 99 N 0.52 1.51 -0.14 3.50 -1.94 0.22 -4.97 119.30 117.99 2k3r s MET 99 Ca 0.06 -1.14 -0.06 0.00 -1.71 0.00 0.00 55.69 52.84 2k3r s MET 99 Cb -0.12 -1.77 -0.04 0.00 2.01 0.00 0.00 34.83 34.91 2k3r s MET 99 CO -0.00 0.44 0.06 1.03 -0.01 0.00 0.00 175.02 176.55 2k3r s ARG 100 N -1.53 3.62 -0.44 2.03 0.52 -1.26 0.62 118.95 122.50 2k3r s ARG 100 Ca 0.11 -0.31 -0.03 0.00 -0.52 0.00 0.00 55.73 54.97 2k3r s ARG 100 Cb -0.10 -3.11 0.12 0.00 0.52 0.00 0.00 34.95 32.39 2k3r s ARG 100 CO 0.03 0.49 0.25 0.71 0.02 0.00 0.00 175.30 176.80 2k3r s TYR 101 N -0.25 3.55 0.42 -0.53 1.51 -0.32 -4.97 117.35 116.76 2k3r s TYR 101 Ca 0.08 -2.42 -0.26 0.00 -1.01 0.00 0.00 57.07 53.46 2k3r s TYR 101 Cb -0.12 -3.24 -0.09 0.00 -0.11 0.00 0.00 41.96 38.40 2k3r s TYR 101 CO 0.01 -0.96 1.35 -1.25 -1.11 0.00 0.00 175.55 173.59 2k3r s PRO 102 N 0.98 3.87 0.01 -1.71 0.04 -1.26 -2.01 135.00 134.93 2k3r s PRO 102 Ca 0.09 2.25 0.05 0.00 0.04 0.00 0.00 61.00 63.43 2k3r s PRO 102 Cb -0.23 -2.72 -0.02 0.00 0.04 0.00 0.00 34.50 31.57 2k3r s PRO 102 CO -0.04 -0.60 -0.17 0.71 0.04 0.00 0.00 177.00 176.94 2k3r s TYR 103 N -1.24 1.50 -0.11 0.56 1.51 -0.30 -4.97 117.35 114.30 2k3r s TYR 103 Ca 0.58 -0.31 0.02 0.00 -1.01 0.00 0.00 57.07 56.35 2k3r s TYR 103 Cb -0.40 -0.94 -0.01 0.00 -0.11 0.00 0.00 41.96 40.51 2k3r s TYR 103 CO 0.51 0.01 -0.20 0.42 -1.11 0.00 0.00 175.55 175.19 2k3r s ILE 104 N -0.55 2.45 -2.64 2.71 1.01 -1.26 -2.73 121.20 120.18 2k3r s ILE 104 Ca 0.06 -0.88 0.21 0.00 0.00 0.00 0.00 60.65 60.04 2k3r s ILE 104 Cb -0.07 -1.98 0.17 0.00 0.01 0.00 0.00 42.46 40.59 2k3r s ILE 104 CO 0.00 0.55 1.17 1.17 0.00 0.00 0.00 174.94 177.83