#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 0.97 -0.54 -1.58 5.08 -2.06 -2.66 114.58 113.79 2k3r h GLU 16 Ca 0.00 -0.36 -0.02 0.00 -1.00 0.00 0.00 59.36 57.99 2k3r h GLU 16 Cb 0.00 -0.06 -0.02 0.00 0.50 0.00 0.00 28.75 29.16 2k3r h GLU 16 CO 0.00 1.03 0.27 -0.09 -1.00 0.00 0.00 179.01 179.21 2k3r h ARG 17 N 0.86 0.77 -0.34 2.33 2.43 -2.04 -3.12 114.38 115.27 2k3r h ARG 17 Ca 0.13 -0.11 -0.09 0.00 -0.81 0.00 0.00 59.98 59.11 2k3r h ARG 17 Cb 0.67 -0.14 -0.02 0.00 -0.42 0.00 0.00 29.97 30.06 2k3r h ARG 17 CO 0.05 0.62 -0.16 0.97 -1.51 0.00 0.00 179.97 179.93 2k3r h ILE 18 N 0.72 1.25 -0.74 1.20 2.10 -1.94 -2.10 117.51 118.01 2k3r h ILE 18 Ca 0.19 -1.18 -0.02 0.00 1.08 0.00 0.00 64.86 64.93 2k3r h ILE 18 Cb 0.10 1.17 -0.04 0.00 -1.09 0.00 0.00 36.82 36.97 2k3r h ILE 18 CO -0.03 0.39 0.38 0.44 -1.08 0.00 0.00 178.15 178.25 2k3r h ASP 19 N 0.56 0.93 -0.47 2.19 3.32 -1.42 0.81 116.42 122.34 2k3r h ASP 19 Ca 0.09 -0.09 -0.02 0.00 0.02 0.00 0.00 57.03 57.03 2k3r h ASP 19 Cb 0.60 -0.24 -0.02 0.00 0.22 0.00 0.00 39.33 39.89 2k3r h ASP 19 CO 0.04 0.77 0.20 0.40 -1.72 0.00 0.00 179.24 178.94 2k3r h ILE 20 N 1.04 1.20 -0.77 0.35 2.04 -1.36 -1.75 117.51 118.26 2k3r h ILE 20 Ca 0.26 -0.61 -0.04 0.00 1.00 0.00 0.00 64.86 65.47 2k3r h ILE 20 Cb 0.07 0.72 -0.03 0.00 -0.74 0.00 0.00 36.82 36.84 2k3r h ILE 20 CO -0.04 0.23 0.31 -0.07 0.00 0.00 0.00 178.15 178.58 2k3r h LEU 21 N 0.62 1.06 -0.38 1.44 4.07 -1.36 -1.11 115.31 119.65 2k3r h LEU 21 Ca 0.16 -0.17 0.01 0.00 0.08 0.00 0.00 57.88 57.96 2k3r h LEU 21 Cb 0.17 -0.28 -0.02 0.00 1.08 0.00 0.00 40.66 41.61 2k3r h LEU 21 CO -0.02 0.94 0.24 0.15 -1.08 0.00 0.00 178.44 178.67 2k3r h PHE 22 N 1.11 0.44 -0.63 1.13 3.57 -0.70 -0.07 116.94 121.80 2k3r h PHE 22 Ca 0.26 0.01 -0.00 0.00 3.53 0.00 0.00 57.97 61.77 2k3r h PHE 22 Cb 0.21 -0.15 -0.03 0.00 2.79 0.00 0.00 35.95 38.78 2k3r h PHE 22 CO 0.02 0.27 0.38 0.77 -2.23 0.00 0.00 178.31 177.52 2k3r h SER 23 N 0.48 0.76 -0.64 0.41 0.02 -0.60 -1.41 113.55 112.57 2k3r h SER 23 Ca 0.14 -0.06 -0.03 0.00 -0.84 0.00 0.00 61.79 61.00 2k3r h SER 23 Cb -0.03 -0.19 -0.03 0.00 0.14 0.00 0.00 62.40 62.29 2k3r h SER 23 CO -0.05 0.60 0.27 -0.07 -1.14 0.00 0.00 176.83 176.44 2k3r h LEU 24 N 0.86 0.87 -0.90 5.07 3.38 -0.98 -2.67 115.31 120.94 2k3r h LEU 24 Ca 0.23 -0.16 -0.05 0.00 0.09 0.00 0.00 57.88 57.98 2k3r h LEU 24 Cb -0.02 -0.23 -0.03 0.00 0.09 0.00 0.00 40.66 40.47 2k3r h LEU 24 CO -0.04 0.80 0.22 0.00 0.09 0.00 0.00 178.44 179.50 2k3r h ALA 25 N 1.11 1.11 -0.41 1.53 0.00 -0.76 -2.63 119.26 119.21 2k3r h ALA 25 Ca 0.22 -0.21 -0.09 0.00 0.00 0.00 0.00 54.91 54.83 2k3r h ALA 25 Cb 0.19 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 17.70 2k3r h ALA 25 CO -0.02 0.61 -0.11 1.49 0.00 0.00 0.00 179.25 181.23 2k3r h GLU 26 N 1.00 0.79 -0.41 0.00 4.81 -1.07 -1.84 114.58 117.85 2k3r h GLU 26 Ca 0.22 -0.31 -0.04 0.00 -0.13 0.00 0.00 59.36 59.10 2k3r h GLU 26 Cb 0.27 -0.04 -0.02 0.00 0.63 0.00 0.00 28.75 29.59 2k3r h GLU 26 CO -0.01 0.92 0.09 -0.09 -0.73 0.00 0.00 179.01 179.20 2k3r h ARG 27 N 0.61 0.66 -0.23 1.92 2.43 -1.38 -3.24 114.38 115.15 2k3r h ARG 27 Ca 0.10 -0.16 -0.06 0.00 -0.81 0.00 0.00 59.98 59.05 2k3r h ARG 27 Cb 0.64 -0.09 -0.01 0.00 -0.42 0.00 0.00 29.97 30.09 2k3r h ARG 27 CO 0.04 0.69 -0.12 -0.24 -1.51 0.00 0.00 179.97 178.83 2k3r h VAL 28 N 0.53 1.20 0.61 0.20 3.04 -1.50 -3.25 116.25 117.08 2k3r h VAL 28 Ca 0.13 -0.89 -0.02 0.00 -1.01 0.00 0.00 66.70 64.90 2k3r h VAL 28 Cb 0.33 1.16 -0.01 0.00 -2.01 0.00 0.00 31.29 30.76 2k3r h VAL 28 CO 0.00 0.29 -0.46 0.15 -1.01 0.00 0.00 177.57 176.53 2k3r h PHE 29 N 0.35 -1.26 -0.18 3.17 3.57 -1.35 0.06 116.94 121.30 2k3r h PHE 29 Ca 0.07 -0.00 -0.01 0.00 3.53 0.00 0.00 57.97 61.55 2k3r h PHE 29 Cb 0.42 0.47 -0.01 0.00 2.79 0.00 0.00 35.95 39.62 2k3r h PHE 29 CO 0.01 -0.66 0.05 -1.00 -2.23 0.00 0.00 178.31 174.48 2k3r h PRO 30 N -1.04 0.24 -0.19 6.41 0.13 -1.70 -3.22 132.00 132.63 2k3r h PRO 30 Ca -0.08 -0.03 -0.01 0.00 -0.87 0.00 0.00 66.00 65.02 2k3r h PRO 30 Cb 0.87 -0.05 -0.01 0.00 0.13 0.00 0.00 31.00 31.94 2k3r h PRO 30 CO 0.02 0.22 0.09 -0.92 -0.23 0.00 0.00 178.00 177.18 2k3r h TYR 31 N 0.24 0.27 -1.59 1.56 3.20 -1.47 -3.45 116.97 115.73 2k3r h TYR 31 Ca 0.06 -0.01 0.11 0.00 3.14 0.00 0.00 58.73 62.03 2k3r h TYR 31 Cb 0.09 -0.08 -0.22 0.00 1.54 0.00 0.00 36.73 38.05 2k3r h TYR 31 CO 0.00 0.28 0.04 -1.54 -1.64 0.00 0.00 178.16 175.30 2k3r s SER 32 N -5.52 -0.88 0.31 -2.11 1.04 -0.04 -5.05 113.70 101.46 2k3r s SER 32 Ca -0.13 1.23 0.03 0.00 0.48 0.00 0.00 55.95 57.56 2k3r s SER 32 Cb 0.07 1.94 0.62 0.00 0.10 0.00 0.00 66.02 68.76 2k3r s SER 32 CO 0.70 -0.17 1.89 -0.65 0.98 0.00 0.00 173.24 175.98 2k3r h PRO 33 N 7.64 0.89 -0.37 4.02 0.11 -1.78 -2.87 132.00 139.63 2k3r h PRO 33 Ca -0.18 -0.05 -0.08 0.00 0.11 0.00 0.00 66.00 65.79 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 0.10 0.59 -0.09 0.93 -0.21 0.00 0.00 178.00 179.32 2k3r h GLU 34 N 0.92 0.72 -0.64 1.05 5.08 -1.91 -0.44 114.58 119.35 2k3r h GLU 34 Ca 0.42 -0.28 -0.04 0.00 -1.00 0.00 0.00 59.36 58.47 2k3r h GLU 34 Cb 0.40 -0.04 -0.03 0.00 0.50 0.00 0.00 28.75 29.58 2k3r h GLU 34 CO -0.18 0.87 0.25 -0.07 -1.00 0.00 0.00 179.01 178.88 2k3r h LEU 35 N 0.52 0.89 -1.19 1.33 3.38 -1.86 -3.06 115.31 115.32 2k3r h LEU 35 Ca 0.10 -0.17 -0.04 0.00 0.09 0.00 0.00 57.88 57.85 2k3r h LEU 35 Cb 0.60 -0.23 -0.02 0.00 0.09 0.00 0.00 40.66 41.10 2k3r h LEU 35 CO 0.04 0.82 0.10 0.00 0.09 0.00 0.00 178.44 179.48 2k3r h ALA 36 N 1.10 1.35 -0.48 1.53 0.00 -1.21 0.51 119.26 122.07 2k3r h ALA 36 Ca 0.21 -0.18 0.01 0.00 0.00 0.00 0.00 54.91 54.95 2k3r h ALA 36 Cb 0.21 -0.19 -0.03 0.00 0.00 0.00 0.00 17.79 17.79 2k3r h ALA 36 CO -0.02 0.47 0.31 -0.22 0.00 0.00 0.00 179.25 179.79 2k3r h LYS 37 N 0.65 0.61 -0.54 0.00 3.11 -1.00 0.12 116.57 119.52 2k3r h LYS 37 Ca 0.15 -0.04 -0.07 0.00 -2.81 0.00 0.00 60.65 57.88 2k3r h LYS 37 Cb 0.26 -0.14 -0.02 0.00 -1.00 0.00 0.00 32.23 31.33 2k3r h LYS 37 CO -0.00 0.40 0.05 0.00 -2.81 0.00 0.00 179.45 177.09 2k3r h ARG 38 N 0.63 0.92 -0.54 1.90 3.08 -0.86 -1.58 114.38 117.93 2k3r h ARG 38 Ca 0.18 -0.27 -0.03 0.00 0.07 0.00 0.00 59.98 59.93 2k3r h ARG 38 Cb -0.05 -0.10 -0.02 0.00 0.08 0.00 0.00 29.97 29.88 2k3r h ARG 38 CO -0.05 0.92 0.23 1.88 -1.07 0.00 0.00 179.97 181.87 2k3r h TYR 39 N 0.81 0.82 -0.45 3.04 0.05 -0.91 -1.42 116.97 118.91 2k3r h TYR 39 Ca 0.16 -0.06 -0.04 0.00 0.05 0.00 0.00 58.73 58.85 2k3r h TYR 39 Cb 0.47 -0.25 -0.02 0.00 1.01 0.00 0.00 36.73 37.94 2k3r h TYR 39 CO 0.03 0.66 0.14 0.28 -1.05 0.00 0.00 178.16 178.23 2k3r h VAL 40 N 0.74 1.22 -0.39 -2.88 2.07 -0.55 -0.95 116.25 115.51 2k3r h VAL 40 Ca 0.18 -0.74 -0.02 0.00 0.82 0.00 0.00 66.70 66.95 2k3r h VAL 40 Cb 0.18 0.86 -0.02 0.00 -1.52 0.00 0.00 31.29 30.80 2k3r h VAL 40 CO -0.02 0.26 0.17 -0.08 0.02 0.00 0.00 177.57 177.92 2k3r h GLU 41 N 0.58 0.55 -0.56 1.57 4.57 -1.01 1.19 114.58 121.47 2k3r h GLU 41 Ca 0.14 -0.07 -0.02 0.00 -1.18 0.00 0.00 59.36 58.24 2k3r h GLU 41 Cb 0.27 -0.11 -0.03 0.00 -0.16 0.00 0.00 28.75 28.72 2k3r h GLU 41 CO -0.00 0.45 0.29 1.25 -1.18 0.00 0.00 179.01 179.81 2k3r h LEU 42 N 0.55 0.71 -0.60 1.64 5.85 -1.25 -1.58 115.31 120.64 2k3r h LEU 42 Ca 0.14 -0.11 -0.07 0.00 0.84 0.00 0.00 57.88 58.68 2k3r h LEU 42 Cb 0.10 -0.18 -0.02 0.00 0.37 0.00 0.00 40.66 40.92 2k3r h LEU 42 CO -0.02 0.62 0.12 0.00 -0.34 0.00 0.00 178.44 178.83 2k3r h ALA 43 N 1.12 0.79 -0.64 1.25 0.00 0.26 -0.90 119.26 121.14 2k3r h ALA 43 Ca 0.19 -0.24 -0.04 0.00 0.00 0.00 0.00 54.91 54.82 2k3r h ALA 43 Cb 0.09 -0.23 -0.03 0.00 0.00 0.00 0.00 17.79 17.62 2k3r h ALA 43 CO -0.03 0.52 0.24 -0.07 0.00 0.00 0.00 179.25 179.92 2k3r h LEU 44 N 0.88 0.89 -0.69 0.00 4.07 -0.10 0.17 115.31 120.54 2k3r h LEU 44 Ca 0.18 -0.18 -0.04 0.00 0.08 0.00 0.00 57.88 57.93 2k3r h LEU 44 Cb 0.39 -0.23 -0.03 0.00 1.08 0.00 0.00 40.66 41.87 2k3r h LEU 44 CO 0.01 0.83 0.28 -0.07 -1.08 0.00 0.00 178.44 178.41 2k3r h LEU 45 N 0.90 0.94 -0.44 1.67 3.38 -1.03 -1.26 115.31 119.48 2k3r h LEU 45 Ca 0.21 -0.17 -0.02 0.00 0.09 0.00 0.00 57.88 58.00 2k3r h LEU 45 Cb 0.23 -0.24 -0.02 0.00 0.09 0.00 0.00 40.66 40.71 2k3r h LEU 45 CO -0.01 0.85 0.22 0.58 0.09 0.00 0.00 178.44 180.16 2k3r h VAL 46 N 0.98 1.18 -0.39 1.22 2.07 -0.98 -2.65 116.25 117.67 2k3r h VAL 46 Ca 0.23 -0.50 -0.03 0.00 0.82 0.00 0.00 66.70 67.22 2k3r h VAL 46 Cb 0.20 0.69 -0.02 0.00 -1.52 0.00 0.00 31.29 30.64 2k3r h VAL 46 CO -0.02 0.19 0.13 -0.61 0.02 0.00 0.00 177.57 177.28 2k3r h GLN 47 N 0.58 0.60 -0.49 1.57 4.15 -0.16 0.15 115.11 121.51 2k3r h GLN 47 Ca 0.15 -0.12 -0.09 0.00 0.77 0.00 0.00 58.65 59.36 2k3r h GLN 47 Cb 0.11 -0.09 -0.02 0.00 0.21 0.00 0.00 27.48 27.69 2k3r h GLN 47 CO -0.02 0.60 -0.05 -0.56 -1.93 0.00 0.00 178.83 176.87 2k3r h GLN 48 N 0.48 0.89 -0.67 1.69 3.07 -1.33 -2.19 115.11 117.06 2k3r h GLN 48 Ca 0.13 -0.31 -0.05 0.00 0.09 0.00 0.00 58.65 58.51 2k3r h GLN 48 Cb 0.24 -0.07 -0.03 0.00 0.08 0.00 0.00 27.48 27.71 2k3r h GLN 48 CO -0.01 0.95 0.23 0.87 0.09 0.00 0.00 178.83 180.97 2k3r h LYS 49 N 0.75 1.02 0.00 0.06 1.57 -1.24 0.16 116.57 118.89 2k3r h LYS 49 Ca 0.13 -0.20 0.00 0.00 -1.87 0.00 0.00 60.65 58.71 2k3r h LYS 49 Cb 0.58 -0.16 0.00 0.00 0.08 0.00 0.00 32.23 32.74 2k3r h LYS 49 CO 0.03 0.87 0.00 0.00 -0.57 0.00 0.00 179.45 179.79 2k3r n ALA 50 N -2.41 1.73 -3.45 3.86 0.00 0.52 -4.90 120.51 115.87 2k3r n ALA 50 Ca 0.05 0.02 -0.20 0.00 0.00 0.00 0.00 53.44 53.31 2k3r n ALA 50 Cb 0.20 -1.34 0.06 0.00 0.00 0.00 0.00 19.45 18.36 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 -1.96 -2.95 -5.23 0.00 4.81 0.04 -5.00 118.16 107.87 2k3r n LYS 51 Ca 0.03 0.72 -0.32 0.00 -0.87 0.00 0.00 58.31 57.87 2k3r n LYS 51 Cb 0.23 -5.30 -0.17 0.00 0.02 0.00 0.00 35.03 29.80 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 2.06 -0.10 3.15 -7.23 -0.99 -5.05 120.40 108.78 2k3r s VAL 52 Ca 0.33 -1.03 -0.01 0.00 -1.81 0.00 0.00 61.98 59.46 2k3r s VAL 52 Cb -0.07 -1.77 -0.03 0.00 0.56 0.00 0.00 36.38 35.07 2k3r s VAL 52 CO 0.78 0.56 -0.06 -0.54 -0.31 0.00 0.00 175.10 175.54 2k3r s LYS 53 N 0.19 3.13 -0.23 4.82 1.02 -1.26 -4.75 119.74 122.66 2k3r s LYS 53 Ca -0.14 -0.53 -0.03 0.00 0.02 0.00 0.00 55.97 55.28 2k3r s LYS 53 Cb -0.17 -2.72 0.11 0.00 -0.52 0.00 0.00 37.83 34.53 2k3r s LYS 53 CO 0.07 0.50 0.27 0.96 -0.92 0.00 0.00 175.35 176.23 2k3r s ILE 54 N -0.34 -0.40 0.28 2.17 -4.36 -1.26 -5.05 121.20 112.23 2k3r s ILE 54 Ca 0.05 -0.18 0.00 0.00 -0.26 0.00 0.00 60.65 60.27 2k3r s ILE 54 Cb -0.12 -0.77 0.28 0.00 1.25 0.00 0.00 42.46 43.10 2k3r s ILE 54 CO 0.02 -0.24 1.86 -0.65 0.24 0.00 0.00 174.94 176.17 2k3r h PRO 55 N 8.27 1.02 0.00 0.37 0.11 -2.01 -3.33 132.00 136.44 2k3r h PRO 55 Ca -0.17 -0.06 -0.27 0.00 0.11 0.00 0.00 66.00 65.61 2k3r h PRO 55 Cb 1.14 -0.23 -0.05 0.00 0.11 0.00 0.00 31.00 31.97 2k3r h PRO 55 CO 0.29 0.67 -2.00 -2.13 -0.21 0.00 0.00 178.00 174.62 2k3r n ARG 56 N -4.57 1.39 -0.02 1.05 0.63 -1.26 -4.07 116.66 109.80 2k3r n ARG 56 Ca 0.18 0.02 -0.11 0.00 -0.92 0.00 0.00 57.85 57.01 2k3r n ARG 56 Cb 0.30 -1.37 -0.05 0.00 0.45 0.00 0.00 32.46 31.78 2k3r n ARG 56 CO 0.00 0.00 0.00 -0.22 -2.51 0.00 0.00 177.63 174.90 2k3r h LYS 57 N 0.00 0.18 0.00 -0.14 3.64 -1.97 -3.08 116.57 115.20 2k3r h LYS 57 Ca -0.40 -0.03 -0.13 0.00 -1.27 0.00 0.00 60.65 58.83 2k3r h LYS 57 Cb 1.84 -0.03 -0.02 0.00 -0.41 0.00 0.00 32.23 33.60 2k3r h LYS 57 CO 0.00 0.24 -1.49 0.91 -2.27 0.00 0.00 179.45 176.85 2k3r n TRP 58 N -4.92 0.00 -0.28 1.91 7.02 -1.26 -4.59 117.44 115.32 2k3r n TRP 58 Ca -0.05 0.00 -0.05 0.00 -1.02 0.00 0.00 57.50 56.38 2k3r n TRP 58 Cb 0.09 -0.35 0.09 0.00 -2.42 0.00 0.00 31.31 28.73 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 1.16 -0.02 -0.99 3.64 -1.74 0.54 116.57 119.16 2k3r h LYS 59 Ca -0.19 -0.20 0.00 0.00 -1.27 0.00 0.00 60.65 58.99 2k3r h LYS 59 Cb 1.42 -0.20 0.00 0.00 -0.41 0.00 0.00 32.23 33.04 2k3r h LYS 59 CO 0.01 0.93 -0.02 0.54 -2.27 0.00 0.00 179.45 178.63 2k3r n ARG 60 N -4.29 1.80 -0.18 1.90 5.12 -1.16 -4.38 116.66 115.47 2k3r n ARG 60 Ca 0.07 -1.21 0.10 0.00 -1.93 0.00 0.00 57.85 54.88 2k3r n ARG 60 Cb 0.17 -1.47 0.18 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 1.77 -4.07 5.56 1.74 0.19 -4.90 116.66 117.41 2k3r n ARG 61 Ca 0.17 -2.66 -0.07 0.00 -0.77 0.00 0.00 57.85 54.52 2k3r n ARG 61 Cb 0.43 -1.60 -0.10 0.00 -1.02 0.00 0.00 32.46 30.16 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 -2.86 0.48 0.28 -1.55 -0.85 -1.05 -0.14 117.35 111.66 2k3r s TYR 62 Ca 0.35 -1.02 -0.29 0.00 -0.52 0.00 0.00 57.07 55.60 2k3r s TYR 62 Cb 0.30 -0.36 -0.09 0.00 0.38 0.00 0.00 41.96 42.19 2k3r s TYR 62 CO 0.05 -0.39 1.01 0.00 -1.52 0.00 0.00 175.55 174.70 2k3r h LYS 64 N 3.76 1.03 0.03 0.00 1.57 -1.98 -0.48 116.57 120.49 2k3r h LYS 64 Ca -0.46 -0.21 -0.12 0.00 -1.87 0.00 0.00 60.65 57.99 2k3r h LYS 64 Cb 1.20 -0.16 -0.01 0.00 0.08 0.00 0.00 32.23 33.35 2k3r h LYS 64 CO 0.67 0.88 -0.61 -0.22 -0.57 0.00 0.00 179.45 179.60 2k3r h LYS 65 N 0.97 0.06 -0.01 3.15 3.64 -2.00 -3.41 116.57 118.98 2k3r h LYS 65 Ca 0.22 -0.11 -0.24 0.00 -1.27 0.00 0.00 60.65 59.25 2k3r h LYS 65 Cb 0.26 0.04 0.01 0.00 -0.41 0.00 0.00 32.23 32.13 2k3r h LYS 65 CO -0.01 1.05 -0.97 0.00 -2.27 0.00 0.00 179.45 177.25 2k3r n HIS 67 N -3.79 -1.66 -4.21 0.00 8.25 -0.19 -4.74 115.22 108.88 2k3r n HIS 67 Ca -0.08 0.71 -0.18 0.00 -0.26 0.00 0.00 57.72 57.90 2k3r n HIS 67 Cb 0.85 -4.32 -0.11 0.00 1.12 0.00 0.00 29.99 27.52 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 -3.27 1.37 0.15 -1.41 0.00 -1.26 -3.23 121.76 114.12 2k3r s ALA 68 Ca 0.01 -1.18 -0.31 0.00 0.00 0.00 0.00 51.96 50.47 2k3r s ALA 68 Cb -0.00 -0.09 -0.10 0.00 0.00 0.00 0.00 23.12 22.93 2k3r s ALA 68 CO 0.55 0.13 1.58 0.12 0.00 0.00 0.00 175.76 178.14 2k3r s PHE 69 N -1.80 2.97 -0.59 0.00 2.19 -1.26 -1.59 117.98 117.90 2k3r s PHE 69 Ca 0.05 0.58 -0.11 0.00 0.33 0.00 0.00 56.93 57.78 2k3r s PHE 69 Cb -0.07 -3.93 0.15 0.00 -1.31 0.00 0.00 43.02 37.86 2k3r s PHE 69 CO 0.03 -3.48 0.49 -1.17 1.83 0.00 0.00 175.22 172.92 2k3r s LEU 70 N 1.36 5.99 -0.03 6.12 1.98 0.80 -4.78 118.68 130.13 2k3r s LEU 70 Ca 0.71 -2.20 0.01 0.00 -2.89 0.00 0.00 54.13 49.76 2k3r s LEU 70 Cb -0.43 -2.08 0.02 0.00 0.66 0.00 0.00 46.19 44.36 2k3r s LEU 70 CO 0.31 -0.66 -0.03 -0.69 -1.89 0.00 0.00 176.35 173.39 2k3r s VAL 71 N 0.94 0.36 0.49 1.68 1.01 -1.26 -4.76 120.40 118.86 2k3r s VAL 71 Ca 0.09 -0.08 -0.24 0.00 0.00 0.00 0.00 61.98 61.76 2k3r s VAL 71 Cb -0.23 -0.39 -0.07 0.00 0.00 0.00 0.00 36.38 35.70 2k3r s VAL 71 CO -0.02 0.16 1.36 -2.84 0.00 0.00 0.00 175.10 173.76 2k3r s PRO 72 N 0.63 3.49 0.00 2.72 0.02 -1.26 -3.37 135.00 137.23 2k3r s PRO 72 Ca -0.07 2.26 0.00 0.00 0.02 0.00 0.00 61.00 63.20 2k3r s PRO 72 Cb -0.10 -2.48 0.00 0.00 0.02 0.00 0.00 34.50 31.94 2k3r s PRO 72 CO -0.01 -0.92 0.00 0.41 -0.33 0.00 0.00 177.00 176.16 2k3r n GLY 73 N 0.64 3.18 0.34 0.52 0.00 0.55 -4.92 105.19 105.50 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 -2.00 0.00 0.88 -0.61 5.41 -1.22 -4.81 119.36 117.01 2k3r n ILE 74 Ca 0.00 0.13 0.10 0.00 1.00 0.00 0.00 62.75 63.98 2k3r n ILE 74 Cb 0.00 -1.01 0.07 0.00 -0.71 0.00 0.00 39.64 37.99 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 -1.98 2.58 -3.65 4.38 6.94 -1.25 -4.79 115.26 117.48 2k3r n ASN 75 Ca 0.00 -1.79 -0.14 0.00 -0.02 0.00 0.00 54.58 52.63 2k3r n ASN 75 Cb 0.00 0.09 -0.07 0.00 -2.36 0.00 0.00 39.78 37.44 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 -1.84 -1.11 0.02 -2.53 0.00 -1.25 0.79 121.76 115.83 2k3r s ALA 76 Ca 0.23 0.52 0.05 0.00 0.00 0.00 0.00 51.96 52.75 2k3r s ALA 76 Cb 0.17 0.22 -0.02 0.00 0.00 0.00 0.00 23.12 23.50 2k3r s ALA 76 CO 0.31 -0.40 -0.14 0.50 0.00 0.00 0.00 175.76 176.04 2k3r s ARG 77 N -1.95 0.99 -0.07 0.00 3.52 0.54 0.21 118.95 122.19 2k3r s ARG 77 Ca -0.08 -0.64 0.04 0.00 -0.13 0.00 0.00 55.73 54.92 2k3r s ARG 77 Cb -0.02 -0.98 -0.00 0.00 -1.56 0.00 0.00 34.95 32.39 2k3r s ARG 77 CO 0.02 0.25 -0.20 0.54 -0.81 0.00 0.00 175.30 175.10 2k3r s VAL 78 N -0.62 1.68 -0.16 7.11 0.11 -1.26 -0.69 120.40 126.58 2k3r s VAL 78 Ca 0.03 -0.83 -0.03 0.00 -2.93 0.00 0.00 61.98 58.22 2k3r s VAL 78 Cb -0.07 -1.46 -0.02 0.00 -1.53 0.00 0.00 36.38 33.31 2k3r s VAL 78 CO 0.00 0.48 -0.05 -0.60 -3.33 0.00 0.00 175.10 171.60 2k3r s ARG 79 N 0.22 3.59 -0.23 1.54 3.52 -0.24 -4.97 118.95 122.38 2k3r s ARG 79 Ca -0.11 -0.56 -0.07 0.00 -0.13 0.00 0.00 55.73 54.86 2k3r s ARG 79 Cb -0.15 -2.88 -0.03 0.00 -1.56 0.00 0.00 34.95 30.33 2k3r s ARG 79 CO 0.05 0.18 0.05 -0.51 -0.81 0.00 0.00 175.30 174.26 2k3r s LEU 80 N 0.51 3.47 -0.09 -0.88 1.02 -1.26 -1.01 118.68 120.44 2k3r s LEU 80 Ca -0.04 -0.15 -0.01 0.00 0.02 0.00 0.00 54.13 53.95 2k3r s LEU 80 Cb -0.15 -1.91 -0.03 0.00 0.02 0.00 0.00 46.19 44.12 2k3r s LEU 80 CO 0.03 0.03 -0.05 -0.13 0.02 0.00 0.00 176.35 176.24 2k3r s ARG 81 N 1.25 3.00 -0.35 1.70 0.52 -0.34 -5.03 118.95 119.70 2k3r s ARG 81 Ca 0.04 -0.52 0.01 0.00 -0.52 0.00 0.00 55.73 54.75 2k3r s ARG 81 Cb -0.15 -2.70 0.09 0.00 0.52 0.00 0.00 34.95 32.72 2k3r s ARG 81 CO 0.03 0.58 0.08 -0.65 0.02 0.00 0.00 175.30 175.35 2k3r s GLN 82 N -0.56 1.82 0.36 3.54 -1.52 -1.26 -3.37 119.66 118.66 2k3r s GLN 82 Ca 0.09 -1.75 0.03 0.00 -1.95 0.00 0.00 55.36 51.79 2k3r s GLN 82 Cb -0.12 -3.29 -0.05 0.00 -0.22 0.00 0.00 33.01 29.33 2k3r s GLN 82 CO 0.02 -0.91 0.08 0.21 -0.25 0.00 0.00 175.29 174.44 2k3r s LYS 83 N 1.03 1.75 -1.33 2.91 2.20 -1.26 -4.99 119.74 120.04 2k3r s LYS 83 Ca 0.06 -2.01 -0.09 0.00 -0.36 0.00 0.00 55.97 53.58 2k3r s LYS 83 Cb -0.20 -0.76 -0.09 0.00 -1.51 0.00 0.00 37.83 35.27 2k3r s LYS 83 CO -0.06 -0.30 2.99 0.54 -0.36 0.00 0.00 175.35 178.16 2k3r n ARG 84 N -0.77 3.55 -3.50 4.03 1.74 -1.26 -4.11 116.66 116.34 2k3r n ARG 84 Ca -0.04 -2.19 -0.12 0.00 -0.77 0.00 0.00 57.85 54.73 2k3r n ARG 84 Cb 0.66 -2.65 -0.11 0.00 -1.02 0.00 0.00 32.46 29.34 2k3r n ARG 84 CO 0.00 0.00 0.00 1.41 -1.52 0.00 0.00 177.63 177.52 2k3r s MET 85 N 1.50 0.26 0.38 5.56 1.75 -1.26 -5.09 119.30 122.40 2k3r s MET 85 Ca 0.67 0.57 -0.28 0.00 -1.25 0.00 0.00 55.69 55.41 2k3r s MET 85 Cb 0.21 -0.44 -0.10 0.00 2.84 0.00 0.00 34.83 37.33 2k3r s MET 85 CO -0.06 -0.51 1.43 -2.14 -0.65 0.00 0.00 175.02 173.09 2k3r s PRO 86 N 2.48 4.12 -0.25 4.11 0.02 -1.22 -4.81 135.00 139.44 2k3r s PRO 86 Ca 0.07 2.46 -0.21 0.00 0.02 0.00 0.00 61.00 63.34 2k3r s PRO 86 Cb -0.14 -2.95 0.07 0.00 0.02 0.00 0.00 34.50 31.50 2k3r s PRO 86 CO -0.13 -0.48 0.66 -1.58 -0.33 0.00 0.00 177.00 175.14 2k3r s HIS 87 N -1.14 -0.80 0.04 6.54 2.46 -1.22 -2.38 115.29 118.78 2k3r s HIS 87 Ca 0.53 1.84 0.06 0.00 0.47 0.00 0.00 55.06 57.96 2k3r s HIS 87 Cb -0.44 0.34 -0.02 0.00 -0.13 0.00 0.00 32.58 32.33 2k3r s HIS 87 CO 0.60 -0.39 -0.18 0.96 -2.47 0.00 0.00 174.74 173.26 2k3r s ILE 88 N 0.71 1.42 -0.10 0.89 -4.36 -0.17 -1.20 121.20 118.38 2k3r s ILE 88 Ca -0.03 -1.08 0.03 0.00 -0.26 0.00 0.00 60.65 59.31 2k3r s ILE 88 Cb -0.05 -1.24 -0.01 0.00 1.25 0.00 0.00 42.46 42.41 2k3r s ILE 88 CO -0.05 0.14 -0.21 0.68 0.24 0.00 0.00 174.94 175.74 2k3r s VAL 89 N -0.79 2.32 -0.09 8.37 -7.23 -0.18 -0.83 120.40 121.97 2k3r s VAL 89 Ca 0.05 -0.93 0.04 0.00 -1.81 0.00 0.00 61.98 59.33 2k3r s VAL 89 Cb -0.08 -1.91 -0.00 0.00 0.56 0.00 0.00 36.38 34.95 2k3r s VAL 89 CO 0.01 0.55 -0.23 -0.69 -0.31 0.00 0.00 175.10 174.43 2k3r s VAL 90 N 0.26 1.99 -0.13 1.32 1.01 0.20 -1.08 120.40 123.97 2k3r s VAL 90 Ca -0.15 -0.99 0.02 0.00 0.00 0.00 0.00 61.98 60.87 2k3r s VAL 90 Cb -0.17 -1.72 0.01 0.00 0.00 0.00 0.00 36.38 34.50 2k3r s VAL 90 CO 0.07 0.55 -0.21 -1.59 0.00 0.00 0.00 175.10 173.92 2k3r s LYS 91 N 0.31 3.07 -0.15 2.72 0.00 0.13 0.13 119.74 125.95 2k3r s LYS 91 Ca -0.17 -0.84 -0.02 0.00 0.00 0.00 0.00 55.97 54.94 2k3r s LYS 91 Cb -0.17 -2.44 -0.02 0.00 0.00 0.00 0.00 37.83 35.20 2k3r s LYS 91 CO 0.08 0.04 -0.09 0.00 0.00 0.00 0.00 175.35 175.38 2k3r h LEU 93 N 6.94 1.07 -0.79 0.00 3.38 0.05 0.21 115.31 126.16 2k3r h LEU 93 Ca -0.30 -0.17 -0.08 0.00 0.09 0.00 0.00 57.88 57.43 2k3r h LEU 93 Cb 1.20 -0.28 -0.02 0.00 0.09 0.00 0.00 40.66 41.65 2k3r h LEU 93 CO 0.58 0.94 0.03 -0.33 0.09 0.00 0.00 178.44 179.75 2k3r h GLU 94 N 1.12 0.94 -0.00 1.13 4.39 -1.93 -1.72 114.58 118.51 2k3r h GLU 94 Ca 0.26 -0.26 -0.21 0.00 0.34 0.00 0.00 59.36 59.49 2k3r h GLU 94 Cb 0.20 -0.10 -0.00 0.00 -0.10 0.00 0.00 28.75 28.74 2k3r h GLU 94 CO -0.02 0.91 -0.90 0.00 -1.16 0.00 0.00 179.01 177.84 2k3r n GLY 96 N 0.88 0.47 3.37 0.00 0.00 0.66 -5.02 105.19 105.55 2k3r n GLY 96 Ca -0.05 -0.35 -0.29 0.00 0.00 0.00 0.00 46.02 45.33 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 -2.00 2.27 -0.14 1.61 3.76 -1.21 -4.93 115.29 114.64 2k3r s HIS 97 Ca 0.00 -0.39 -0.16 0.00 -0.15 0.00 0.00 55.06 54.36 2k3r s HIS 97 Cb 0.00 -1.26 -0.04 0.00 1.11 0.00 0.00 32.58 32.38 2k3r s HIS 97 CO 0.00 0.28 0.37 -1.50 -0.85 0.00 0.00 174.74 173.04 2k3r s ILE 98 N -1.00 5.26 -0.08 0.60 1.10 -1.26 -2.09 121.20 123.73 2k3r s ILE 98 Ca 0.13 0.72 0.01 0.00 -0.51 0.00 0.00 60.65 61.00 2k3r s ILE 98 Cb -0.10 -3.71 -0.03 0.00 0.15 0.00 0.00 42.46 38.78 2k3r s ILE 98 CO 0.05 0.36 -0.11 -0.04 -2.11 0.00 0.00 174.94 173.09 2k3r s MET 99 N 0.54 2.85 -0.13 3.50 -1.94 0.36 -4.96 119.30 119.51 2k3r s MET 99 Ca 0.20 -0.63 -0.06 0.00 -1.71 0.00 0.00 55.69 53.49 2k3r s MET 99 Cb -0.14 -2.54 -0.04 0.00 2.01 0.00 0.00 34.83 34.12 2k3r s MET 99 CO 0.06 0.53 0.09 1.03 -0.01 0.00 0.00 175.02 176.72 2k3r s ARG 100 N -0.46 3.50 -0.34 2.03 0.52 -1.26 0.62 118.95 123.55 2k3r s ARG 100 Ca 0.06 -0.25 0.02 0.00 -0.52 0.00 0.00 55.73 55.04 2k3r s ARG 100 Cb -0.12 -3.12 0.10 0.00 0.52 0.00 0.00 34.95 32.34 2k3r s ARG 100 CO 0.02 0.62 0.08 0.71 0.02 0.00 0.00 175.30 176.75 2k3r s TYR 101 N -0.60 2.91 0.52 -0.53 1.51 -0.01 -5.00 117.35 116.15 2k3r s TYR 101 Ca 0.12 -2.52 -0.21 0.00 -1.01 0.00 0.00 57.07 53.45 2k3r s TYR 101 Cb -0.12 -2.43 -0.06 0.00 -0.11 0.00 0.00 41.96 39.24 2k3r s TYR 101 CO 0.02 -0.91 1.16 -1.25 -1.11 0.00 0.00 175.55 173.46 2k3r s PRO 102 N 1.10 3.43 0.03 -1.71 0.04 -1.26 -1.00 135.00 135.63 2k3r s PRO 102 Ca 0.11 1.70 -0.07 0.00 0.04 0.00 0.00 61.00 62.78 2k3r s PRO 102 Cb -0.19 -2.13 -0.00 0.00 0.04 0.00 0.00 34.50 32.22 2k3r s PRO 102 CO -0.14 -0.80 0.14 -0.47 0.04 0.00 0.00 177.00 175.76 2k3r s TYR 103 N -1.67 0.13 -0.14 0.56 5.04 -1.00 -4.97 117.35 115.29 2k3r s TYR 103 Ca 0.70 -0.37 -0.02 0.00 -2.44 0.00 0.00 57.07 54.95 2k3r s TYR 103 Cb -0.27 -0.09 -0.02 0.00 0.35 0.00 0.00 41.96 41.94 2k3r s TYR 103 CO 0.31 -0.38 -0.09 0.42 -1.34 0.00 0.00 175.55 174.47 2k3r s ILE 104 N -2.42 3.38 0.00 3.14 1.01 -1.26 -3.42 121.20 121.62 2k3r s ILE 104 Ca -0.06 -0.54 0.00 0.00 0.00 0.00 0.00 60.65 60.04 2k3r s ILE 104 Cb -0.02 -2.45 0.00 0.00 0.01 0.00 0.00 42.46 40.00 2k3r s ILE 104 CO -0.03 0.51 0.00 0.29 0.00 0.00 0.00 174.94 175.70