#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 0.92 -0.66 1.64 4.81 -2.04 -1.40 114.58 117.84 2k3r h GLU 16 Ca 0.00 -0.27 -0.01 0.00 -0.13 0.00 0.00 59.36 58.95 2k3r h GLU 16 Cb 0.00 -0.10 -0.03 0.00 0.63 0.00 0.00 28.75 29.25 2k3r h GLU 16 CO 0.00 0.91 0.36 -0.09 -0.73 0.00 0.00 179.01 179.47 2k3r h ARG 17 N 0.85 0.93 -0.55 1.92 2.43 -2.02 0.38 114.38 118.32 2k3r h ARG 17 Ca 0.16 -0.11 -0.05 0.00 -0.81 0.00 0.00 59.98 59.17 2k3r h ARG 17 Cb 0.50 -0.18 -0.02 0.00 -0.42 0.00 0.00 29.97 29.85 2k3r h ARG 17 CO 0.02 0.70 0.16 0.82 -1.51 0.00 0.00 179.97 180.17 2k3r h ILE 18 N 0.91 1.24 -0.38 1.20 2.04 -1.69 0.32 117.51 121.15 2k3r h ILE 18 Ca 0.23 -0.82 -0.06 0.00 1.00 0.00 0.00 64.86 65.21 2k3r h ILE 18 Cb 0.04 0.73 -0.02 0.00 -0.74 0.00 0.00 36.82 36.84 2k3r h ILE 18 CO -0.04 0.30 -0.04 0.44 0.00 0.00 0.00 178.15 178.82 2k3r h ASP 19 N 0.77 0.59 -0.48 1.72 3.32 -0.65 0.15 116.42 121.85 2k3r h ASP 19 Ca 0.18 -0.14 -0.02 0.00 0.02 0.00 0.00 57.03 57.07 2k3r h ASP 19 Cb 0.30 -0.16 -0.02 0.00 0.22 0.00 0.00 39.33 39.67 2k3r h ASP 19 CO -0.00 0.69 0.22 0.40 -1.72 0.00 0.00 179.24 178.83 2k3r h ILE 20 N 0.58 1.19 -0.86 0.35 1.08 -0.25 -2.93 117.51 116.68 2k3r h ILE 20 Ca 0.12 -0.57 -0.02 0.00 -0.39 0.00 0.00 64.86 64.00 2k3r h ILE 20 Cb 0.42 0.68 -0.04 0.00 -3.07 0.00 0.00 36.82 34.81 2k3r h ILE 20 CO 0.02 0.22 0.46 -0.07 -0.69 0.00 0.00 178.15 178.09 2k3r h LEU 21 N 0.63 1.07 -0.48 1.44 3.38 0.13 -1.68 115.31 119.80 2k3r h LEU 21 Ca 0.16 -0.10 0.04 0.00 0.09 0.00 0.00 57.88 58.08 2k3r h LEU 21 Cb 0.14 -0.27 -0.04 0.00 0.09 0.00 0.00 40.66 40.58 2k3r h LEU 21 CO -0.02 0.86 0.25 0.15 0.09 0.00 0.00 178.44 179.77 2k3r h PHE 22 N 1.20 0.46 -0.55 1.13 3.04 -0.58 0.38 116.94 122.01 2k3r h PHE 22 Ca 0.30 0.02 -0.00 0.00 3.98 0.00 0.00 57.97 62.27 2k3r h PHE 22 Cb 0.04 -0.14 -0.03 0.00 2.56 0.00 0.00 35.95 38.38 2k3r h PHE 22 CO 0.01 0.23 0.33 1.03 -2.02 0.00 0.00 178.31 177.89 2k3r h SER 23 N 0.49 0.67 -0.70 0.41 0.87 -1.24 -1.51 113.55 112.54 2k3r h SER 23 Ca 0.21 -0.06 -0.04 0.00 -1.23 0.00 0.00 61.79 60.67 2k3r h SER 23 Cb 0.11 -0.17 -0.03 0.00 -0.44 0.00 0.00 62.40 61.87 2k3r h SER 23 CO -0.14 0.53 0.30 -0.07 -0.53 0.00 0.00 176.83 176.92 2k3r h LEU 24 N 0.74 0.94 -1.05 2.23 3.38 -0.87 -2.43 115.31 118.26 2k3r h LEU 24 Ca 0.20 -0.16 -0.03 0.00 0.09 0.00 0.00 57.88 57.97 2k3r h LEU 24 Cb -0.01 -0.24 -0.03 0.00 0.09 0.00 0.00 40.66 40.47 2k3r h LEU 24 CO -0.04 0.84 0.26 0.00 0.09 0.00 0.00 178.44 179.60 2k3r h ALA 25 N 1.14 1.25 -0.32 1.53 0.00 -0.17 -1.82 119.26 120.87 2k3r h ALA 25 Ca 0.23 -0.16 -0.06 0.00 0.00 0.00 0.00 54.91 54.93 2k3r h ALA 25 Cb 0.18 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 17.70 2k3r h ALA 25 CO -0.02 0.55 -0.02 1.49 0.00 0.00 0.00 179.25 181.25 2k3r h GLU 26 N 0.93 0.58 -0.37 0.00 4.81 -1.01 -1.20 114.58 118.32 2k3r h GLU 26 Ca 0.22 -0.19 -0.06 0.00 -0.13 0.00 0.00 59.36 59.20 2k3r h GLU 26 Cb 0.17 -0.05 -0.01 0.00 0.63 0.00 0.00 28.75 29.49 2k3r h GLU 26 CO -0.02 0.73 0.01 -0.09 -0.73 0.00 0.00 179.01 178.91 2k3r h ARG 27 N 0.37 0.65 -0.26 1.92 2.43 -1.18 -3.21 114.38 115.10 2k3r h ARG 27 Ca 0.09 -0.20 -0.06 0.00 -0.81 0.00 0.00 59.98 59.00 2k3r h ARG 27 Cb 0.48 -0.06 -0.01 0.00 -0.42 0.00 0.00 29.97 29.95 2k3r h ARG 27 CO 0.02 0.74 -0.11 -0.24 -1.51 0.00 0.00 179.97 178.88 2k3r h VAL 28 N 0.47 1.21 0.24 0.20 3.04 -1.36 -3.27 116.25 116.78 2k3r h VAL 28 Ca 0.11 -0.92 0.00 0.00 -1.01 0.00 0.00 66.70 64.87 2k3r h VAL 28 Cb 0.45 1.14 -0.03 0.00 -2.01 0.00 0.00 31.29 30.83 2k3r h VAL 28 CO 0.02 0.30 -0.48 0.15 -1.01 0.00 0.00 177.57 176.55 2k3r h PHE 29 N 0.40 -1.36 -0.19 3.17 3.57 -1.21 0.27 116.94 121.58 2k3r h PHE 29 Ca 0.08 0.03 -0.03 0.00 3.53 0.00 0.00 57.97 61.57 2k3r h PHE 29 Cb 0.44 0.56 -0.01 0.00 2.79 0.00 0.00 35.95 39.73 2k3r h PHE 29 CO 0.01 -0.57 -0.02 -1.00 -2.23 0.00 0.00 178.31 174.51 2k3r h PRO 30 N -0.77 0.28 -0.18 6.41 0.13 -1.71 -3.00 132.00 133.15 2k3r h PRO 30 Ca -0.03 -0.05 -0.00 0.00 -0.87 0.00 0.00 66.00 65.05 2k3r h PRO 30 Cb 0.73 -0.05 -0.01 0.00 0.13 0.00 0.00 31.00 31.80 2k3r h PRO 30 CO -0.19 0.32 0.09 -0.92 -0.23 0.00 0.00 178.00 177.08 2k3r h TYR 31 N 0.28 0.26 -1.63 1.56 3.20 -1.42 -3.45 116.97 115.76 2k3r h TYR 31 Ca 0.06 -0.01 0.10 0.00 3.14 0.00 0.00 58.73 62.03 2k3r h TYR 31 Cb 0.22 -0.08 -0.23 0.00 1.54 0.00 0.00 36.73 38.18 2k3r h TYR 31 CO 0.00 0.26 0.09 0.45 -1.64 0.00 0.00 178.16 177.32 2k3r s SER 32 N -5.49 -0.84 0.27 -2.11 0.15 0.87 -5.04 113.70 101.52 2k3r s SER 32 Ca -0.13 1.21 -0.01 0.00 0.70 0.00 0.00 55.95 57.72 2k3r s SER 32 Cb 0.08 1.76 0.47 0.00 -1.71 0.00 0.00 66.02 66.62 2k3r s SER 32 CO 0.70 -0.18 1.87 -0.65 1.20 0.00 0.00 173.24 176.18 2k3r h PRO 33 N 7.34 1.07 -0.39 5.44 0.11 -1.75 -2.77 132.00 141.05 2k3r h PRO 33 Ca -0.21 -0.06 -0.08 0.00 0.11 0.00 0.00 66.00 65.75 2k3r h PRO 33 Cb 1.14 -0.24 -0.01 0.00 0.11 0.00 0.00 31.00 32.00 2k3r h PRO 33 CO 0.12 0.71 -0.08 0.93 -0.21 0.00 0.00 178.00 179.47 2k3r h GLU 34 N 1.10 0.74 -0.65 1.05 5.08 -1.92 -0.61 114.58 119.37 2k3r h GLU 34 Ca 0.46 -0.28 -0.04 0.00 -1.00 0.00 0.00 59.36 58.50 2k3r h GLU 34 Cb 0.30 -0.04 -0.03 0.00 0.50 0.00 0.00 28.75 29.47 2k3r h GLU 34 CO -0.21 0.87 0.26 -0.07 -1.00 0.00 0.00 179.01 178.87 2k3r h LEU 35 N 0.55 0.90 -1.14 1.33 3.38 -1.89 -2.96 115.31 115.47 2k3r h LEU 35 Ca 0.10 -0.17 -0.04 0.00 0.09 0.00 0.00 57.88 57.86 2k3r h LEU 35 Cb 0.60 -0.23 -0.03 0.00 0.09 0.00 0.00 40.66 41.09 2k3r h LEU 35 CO 0.04 0.82 0.17 0.00 0.09 0.00 0.00 178.44 179.56 2k3r h ALA 36 N 1.11 1.31 -0.56 1.53 0.00 -1.08 -1.11 119.26 120.46 2k3r h ALA 36 Ca 0.22 -0.17 -0.01 0.00 0.00 0.00 0.00 54.91 54.95 2k3r h ALA 36 Cb 0.20 -0.21 -0.03 0.00 0.00 0.00 0.00 17.79 17.75 2k3r h ALA 36 CO -0.02 0.50 0.30 -0.22 0.00 0.00 0.00 179.25 179.81 2k3r h LYS 37 N 0.76 0.79 -0.50 0.00 3.11 -0.98 0.33 116.57 120.09 2k3r h LYS 37 Ca 0.18 -0.10 -0.04 0.00 -2.81 0.00 0.00 60.65 57.88 2k3r h LYS 37 Cb 0.22 -0.15 -0.02 0.00 -1.00 0.00 0.00 32.23 31.27 2k3r h LYS 37 CO -0.01 0.62 0.15 0.00 -2.81 0.00 0.00 179.45 177.40 2k3r h ARG 38 N 0.76 0.77 -0.55 1.90 2.47 -1.16 -1.34 114.38 117.23 2k3r h ARG 38 Ca 0.20 -0.17 -0.03 0.00 -1.26 0.00 0.00 59.98 58.72 2k3r h ARG 38 Cb 0.07 -0.11 -0.02 0.00 -1.65 0.00 0.00 29.97 28.25 2k3r h ARG 38 CO -0.03 0.72 0.22 1.88 0.56 0.00 0.00 179.97 183.32 2k3r h TYR 39 N 0.67 0.84 -0.46 3.04 -1.99 -0.24 -2.28 116.97 116.54 2k3r h TYR 39 Ca 0.16 -0.06 -0.04 0.00 2.00 0.00 0.00 58.73 60.79 2k3r h TYR 39 Cb 0.28 -0.25 -0.02 0.00 2.00 0.00 0.00 36.73 38.74 2k3r h TYR 39 CO 0.01 0.68 0.14 0.28 -0.00 0.00 0.00 178.16 179.28 2k3r h VAL 40 N 0.75 1.23 -0.27 -2.88 2.07 -0.19 -2.98 116.25 113.97 2k3r h VAL 40 Ca 0.18 -0.76 -0.02 0.00 0.82 0.00 0.00 66.70 66.93 2k3r h VAL 40 Cb 0.20 0.85 -0.01 0.00 -1.52 0.00 0.00 31.29 30.81 2k3r h VAL 40 CO -0.01 0.27 0.10 -0.08 0.02 0.00 0.00 177.57 177.87 2k3r h GLU 41 N 0.60 0.38 -0.65 1.57 4.81 -0.83 0.77 114.58 121.24 2k3r h GLU 41 Ca 0.15 -0.04 -0.01 0.00 -0.13 0.00 0.00 59.36 59.32 2k3r h GLU 41 Cb 0.28 -0.08 -0.03 0.00 0.63 0.00 0.00 28.75 29.55 2k3r h GLU 41 CO -0.00 0.33 0.36 1.25 -0.73 0.00 0.00 179.01 180.21 2k3r h LEU 42 N 0.38 0.81 -0.86 1.64 5.85 -1.47 -1.79 115.31 119.87 2k3r h LEU 42 Ca 0.10 -0.09 -0.05 0.00 0.84 0.00 0.00 57.88 58.67 2k3r h LEU 42 Cb 0.10 -0.21 -0.03 0.00 0.37 0.00 0.00 40.66 40.89 2k3r h LEU 42 CO -0.01 0.67 0.21 0.00 -0.34 0.00 0.00 178.44 178.97 2k3r h ALA 43 N 1.17 1.08 -0.69 1.25 0.00 0.62 -0.69 119.26 122.00 2k3r h ALA 43 Ca 0.23 -0.22 -0.04 0.00 0.00 0.00 0.00 54.91 54.88 2k3r h ALA 43 Cb 0.04 -0.27 -0.03 0.00 0.00 0.00 0.00 17.79 17.53 2k3r h ALA 43 CO -0.04 0.63 0.27 -0.07 0.00 0.00 0.00 179.25 180.03 2k3r h LEU 44 N 1.01 0.96 -0.76 0.00 -0.00 -0.20 0.62 115.31 116.95 2k3r h LEU 44 Ca 0.22 -0.18 -0.04 0.00 -0.00 0.00 0.00 57.88 57.89 2k3r h LEU 44 Cb 0.29 -0.25 -0.03 0.00 -0.00 0.00 0.00 40.66 40.67 2k3r h LEU 44 CO -0.01 0.88 0.34 -0.07 -0.00 0.00 0.00 178.44 179.58 2k3r h LEU 45 N 0.99 1.02 -0.46 1.67 4.07 -1.07 -2.38 115.31 119.15 2k3r h LEU 45 Ca 0.23 -0.15 -0.01 0.00 0.08 0.00 0.00 57.88 58.03 2k3r h LEU 45 Cb 0.22 -0.26 -0.02 0.00 1.08 0.00 0.00 40.66 41.68 2k3r h LEU 45 CO -0.02 0.89 0.25 0.58 -1.08 0.00 0.00 178.44 179.07 2k3r h VAL 46 N 1.08 1.17 -0.38 1.22 2.07 -0.87 -2.13 116.25 118.42 2k3r h VAL 46 Ca 0.26 -0.43 -0.02 0.00 0.82 0.00 0.00 66.70 67.33 2k3r h VAL 46 Cb 0.17 0.61 -0.02 0.00 -1.52 0.00 0.00 31.29 30.53 2k3r h VAL 46 CO -0.03 0.18 0.18 -0.61 0.02 0.00 0.00 177.57 177.31 2k3r h GLN 47 N 0.61 0.55 -0.43 1.57 4.15 -0.58 0.22 115.11 121.18 2k3r h GLN 47 Ca 0.16 -0.08 -0.08 0.00 0.77 0.00 0.00 58.65 59.42 2k3r h GLN 47 Cb 0.06 -0.10 -0.01 0.00 0.21 0.00 0.00 27.48 27.64 2k3r h GLN 47 CO -0.03 0.49 -0.05 -0.56 -1.93 0.00 0.00 178.83 176.76 2k3r h GLN 48 N 0.47 0.80 -0.59 1.69 3.07 -1.44 0.16 115.11 119.26 2k3r h GLN 48 Ca 0.13 -0.28 -0.04 0.00 0.09 0.00 0.00 58.65 58.55 2k3r h GLN 48 Cb 0.13 -0.06 -0.03 0.00 0.08 0.00 0.00 27.48 27.60 2k3r h GLN 48 CO -0.02 0.89 0.20 0.87 0.09 0.00 0.00 178.83 180.86 2k3r h LYS 49 N 0.63 0.91 0.00 0.06 1.79 -1.21 -0.63 116.57 118.13 2k3r h LYS 49 Ca 0.12 -0.19 0.00 0.00 -2.18 0.00 0.00 60.65 58.40 2k3r h LYS 49 Cb 0.56 -0.14 0.00 0.00 -1.58 0.00 0.00 32.23 31.07 2k3r h LYS 49 CO 0.03 0.81 0.00 0.00 -1.08 0.00 0.00 179.45 179.21 2k3r n ALA 50 N -2.39 2.08 -3.78 3.86 0.00 0.75 -4.94 120.51 116.09 2k3r n ALA 50 Ca 0.03 -0.00 -0.25 0.00 0.00 0.00 0.00 53.44 53.22 2k3r n ALA 50 Cb 0.20 -1.43 0.02 0.00 0.00 0.00 0.00 19.45 18.23 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 -2.12 -3.41 -5.12 0.00 4.81 0.53 -4.95 118.16 107.90 2k3r n LYS 51 Ca 0.05 0.51 -0.32 0.00 -0.87 0.00 0.00 58.31 57.67 2k3r n LYS 51 Cb 0.35 -4.72 -0.16 0.00 0.02 0.00 0.00 35.03 30.52 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 -3.73 2.31 -0.08 3.15 -7.23 -0.98 -5.04 120.40 108.79 2k3r s VAL 52 Ca 0.12 -0.94 -0.08 0.00 -1.81 0.00 0.00 61.98 59.26 2k3r s VAL 52 Cb -0.04 -1.89 -0.04 0.00 0.56 0.00 0.00 36.38 34.97 2k3r s VAL 52 CO 0.85 0.56 0.20 -0.54 -0.31 0.00 0.00 175.10 175.85 2k3r s LYS 53 N 0.18 3.53 -0.24 4.82 1.02 -1.26 -4.85 119.74 122.94 2k3r s LYS 53 Ca -0.13 -0.05 -0.03 0.00 0.02 0.00 0.00 55.97 55.78 2k3r s LYS 53 Cb -0.16 -3.18 0.11 0.00 -0.52 0.00 0.00 37.83 34.07 2k3r s LYS 53 CO 0.07 0.75 0.23 0.96 -0.92 0.00 0.00 175.35 176.43 2k3r s ILE 54 N -1.08 -0.31 0.33 2.17 -4.36 -1.26 -5.04 121.20 111.65 2k3r s ILE 54 Ca 0.18 -0.30 0.04 0.00 -0.26 0.00 0.00 60.65 60.32 2k3r s ILE 54 Cb -0.13 -0.80 0.30 0.00 1.25 0.00 0.00 42.46 43.08 2k3r s ILE 54 CO 0.08 -0.34 1.91 -0.65 0.24 0.00 0.00 174.94 176.17 2k3r h PRO 55 N 8.31 0.83 0.00 0.37 0.11 -2.01 -3.35 132.00 136.26 2k3r h PRO 55 Ca -0.16 -0.05 -0.01 0.00 0.11 0.00 0.00 66.00 65.89 2k3r h PRO 55 Cb 1.11 -0.19 -0.00 0.00 0.11 0.00 0.00 31.00 32.04 2k3r h PRO 55 CO 0.32 0.55 -1.03 0.54 -0.21 0.00 0.00 178.00 178.16 2k3r n ARG 56 N -4.51 2.95 -0.17 1.05 1.74 -1.26 -4.34 116.66 112.12 2k3r n ARG 56 Ca 0.14 0.00 -0.08 0.00 -0.77 0.00 0.00 57.85 57.14 2k3r n ARG 56 Cb 0.29 -1.01 0.01 0.00 -1.02 0.00 0.00 32.46 30.72 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 0.71 0.00 5.56 1.57 -1.97 -2.89 116.57 119.55 2k3r h LYS 57 Ca -0.01 -0.12 -0.16 0.00 -1.87 0.00 0.00 60.65 58.49 2k3r h LYS 57 Cb 1.03 -0.12 -0.03 0.00 0.08 0.00 0.00 32.23 33.18 2k3r h LYS 57 CO 0.00 0.62 -1.62 0.91 -0.57 0.00 0.00 179.45 178.79 2k3r n TRP 58 N -4.60 0.00 -0.22 -1.35 7.02 -1.26 -4.49 117.44 112.55 2k3r n TRP 58 Ca 0.02 0.00 -0.08 0.00 -1.02 0.00 0.00 57.50 56.42 2k3r n TRP 58 Cb 0.13 -0.44 0.03 0.00 -2.42 0.00 0.00 31.31 28.61 2k3r n TRP 58 CO 0.00 0.00 0.00 0.87 -2.02 0.00 0.00 177.69 176.54 2k3r h LYS 59 N 0.00 0.98 -0.01 -0.99 1.57 -1.73 -2.66 116.57 113.73 2k3r h LYS 59 Ca -0.24 -0.23 0.00 0.00 -1.87 0.00 0.00 60.65 58.31 2k3r h LYS 59 Cb 1.53 -0.13 0.00 0.00 0.08 0.00 0.00 32.23 33.71 2k3r h LYS 59 CO 0.01 0.89 -0.42 0.54 -0.57 0.00 0.00 179.45 179.89 2k3r n ARG 60 N -4.35 0.58 -0.40 3.15 5.12 -1.09 -4.45 116.66 115.21 2k3r n ARG 60 Ca 0.04 -0.38 0.11 0.00 -1.93 0.00 0.00 57.85 55.68 2k3r n ARG 60 Cb 0.23 -1.49 0.31 0.00 -1.16 0.00 0.00 32.46 30.36 2k3r n ARG 60 CO 0.00 0.00 0.00 -2.13 -1.93 0.00 0.00 177.63 173.57 2k3r n ARG 61 N -0.88 2.82 -4.03 5.56 0.63 -1.01 -4.85 116.66 114.90 2k3r n ARG 61 Ca 0.09 -2.55 -0.08 0.00 -0.92 0.00 0.00 57.85 54.39 2k3r n ARG 61 Cb 0.36 -1.61 -0.09 0.00 0.45 0.00 0.00 32.46 31.57 2k3r n ARG 61 CO 0.00 0.00 0.00 1.52 -2.51 0.00 0.00 177.63 176.64 2k3r s TYR 62 N -1.23 0.46 0.20 -0.14 1.13 -1.19 0.11 117.35 116.69 2k3r s TYR 62 Ca 0.47 -0.95 -0.23 0.00 -1.41 0.00 0.00 57.07 54.95 2k3r s TYR 62 Cb 0.26 -0.30 -0.08 0.00 -1.10 0.00 0.00 41.96 40.73 2k3r s TYR 62 CO 0.30 -0.45 0.77 0.00 -2.51 0.00 0.00 175.55 173.65 2k3r h LYS 64 N 3.84 0.87 0.03 0.00 3.64 -1.98 0.20 116.57 123.17 2k3r h LYS 64 Ca -0.47 -0.15 -0.13 0.00 -1.27 0.00 0.00 60.65 58.63 2k3r h LYS 64 Cb 1.20 -0.15 -0.01 0.00 -0.41 0.00 0.00 32.23 32.87 2k3r h LYS 64 CO 0.65 0.73 -0.66 -0.22 -2.27 0.00 0.00 179.45 177.69 2k3r h LYS 65 N 0.81 0.07 0.04 1.90 3.64 -2.02 -3.42 116.57 117.59 2k3r h LYS 65 Ca 0.20 -0.12 -0.24 0.00 -1.27 0.00 0.00 60.65 59.22 2k3r h LYS 65 Cb 0.17 0.04 0.00 0.00 -0.41 0.00 0.00 32.23 32.04 2k3r h LYS 65 CO -0.02 1.06 -1.02 0.00 -2.27 0.00 0.00 179.45 177.20 2k3r n HIS 67 N -3.69 -1.58 -4.19 0.00 8.25 0.05 -4.78 115.22 109.28 2k3r n HIS 67 Ca -0.07 0.62 -0.18 0.00 -0.26 0.00 0.00 57.72 57.83 2k3r n HIS 67 Cb 0.88 -3.91 -0.12 0.00 1.12 0.00 0.00 29.99 27.97 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 -3.26 1.25 0.02 -1.41 0.00 -1.26 -3.98 121.76 113.13 2k3r s ALA 68 Ca 0.13 -1.08 -0.30 0.00 0.00 0.00 0.00 51.96 50.71 2k3r s ALA 68 Cb -0.02 -0.09 -0.07 0.00 0.00 0.00 0.00 23.12 22.95 2k3r s ALA 68 CO 0.50 0.14 1.57 0.12 0.00 0.00 0.00 175.76 178.10 2k3r s PHE 69 N -1.54 2.48 -0.81 0.00 5.36 -1.25 -2.17 117.98 120.05 2k3r s PHE 69 Ca 0.01 0.46 -0.16 0.00 -0.96 0.00 0.00 56.93 56.28 2k3r s PHE 69 Cb -0.08 -3.86 0.18 0.00 -0.34 0.00 0.00 43.02 38.92 2k3r s PHE 69 CO 0.02 -3.40 0.83 -1.17 -1.46 0.00 0.00 175.22 170.05 2k3r s LEU 70 N 2.81 6.17 -0.08 6.12 1.98 0.31 -4.78 118.68 131.21 2k3r s LEU 70 Ca 0.70 -2.35 -0.01 0.00 -2.89 0.00 0.00 54.13 49.58 2k3r s LEU 70 Cb -0.36 -2.27 0.03 0.00 0.66 0.00 0.00 46.19 44.25 2k3r s LEU 70 CO 0.30 -0.77 -0.01 -0.69 -1.89 0.00 0.00 176.35 173.29 2k3r s VAL 71 N 1.13 0.49 0.47 1.68 1.01 -1.26 -4.86 120.40 119.05 2k3r s VAL 71 Ca 0.20 0.04 -0.24 0.00 0.00 0.00 0.00 61.98 61.98 2k3r s VAL 71 Cb -0.11 -0.62 -0.07 0.00 0.00 0.00 0.00 36.38 35.57 2k3r s VAL 71 CO -0.07 0.28 1.37 -2.84 0.00 0.00 0.00 175.10 173.84 2k3r s PRO 72 N 1.88 3.61 0.00 2.72 0.02 -1.26 -3.37 135.00 138.60 2k3r s PRO 72 Ca 0.04 2.28 0.00 0.00 0.02 0.00 0.00 61.00 63.34 2k3r s PRO 72 Cb -0.12 -2.56 0.00 0.00 0.02 0.00 0.00 34.50 31.84 2k3r s PRO 72 CO -0.05 -0.83 0.00 0.41 -0.33 0.00 0.00 177.00 176.19 2k3r n GLY 73 N 0.63 2.73 0.33 0.52 0.00 0.61 -4.88 105.19 105.12 2k3r n GLY 73 Ca 0.06 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.08 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 0.67 -0.61 5.41 -1.22 -4.81 119.36 116.80 2k3r n ILE 74 Ca 0.00 0.09 0.10 0.00 1.00 0.00 0.00 62.75 63.95 2k3r n ILE 74 Cb 0.00 -0.94 0.12 0.00 -0.71 0.00 0.00 39.64 38.10 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 -1.86 2.85 -3.56 4.38 2.04 -1.25 -4.73 115.26 113.12 2k3r n ASN 75 Ca 0.00 -1.87 -0.15 0.00 -0.44 0.00 0.00 54.58 52.11 2k3r n ASN 75 Cb 0.00 -0.07 -0.06 0.00 -2.53 0.00 0.00 39.78 37.13 2k3r n ASN 75 CO 0.00 0.00 0.00 0.00 -0.44 0.00 0.00 177.26 176.82 2k3r s ALA 76 N -1.59 -1.45 -0.02 -2.53 0.00 -1.24 0.12 121.76 115.05 2k3r s ALA 76 Ca 0.27 0.84 0.04 0.00 0.00 0.00 0.00 51.96 53.11 2k3r s ALA 76 Cb 0.18 0.23 -0.01 0.00 0.00 0.00 0.00 23.12 23.52 2k3r s ALA 76 CO 0.26 -0.44 -0.15 0.50 0.00 0.00 0.00 175.76 175.93 2k3r s ARG 77 N -1.92 1.29 -0.07 0.00 3.52 0.14 0.23 118.95 122.13 2k3r s ARG 77 Ca -0.08 -0.53 0.04 0.00 -0.13 0.00 0.00 55.73 55.03 2k3r s ARG 77 Cb -0.01 -1.22 0.00 0.00 -1.56 0.00 0.00 34.95 32.16 2k3r s ARG 77 CO 0.03 0.29 -0.20 0.54 -0.81 0.00 0.00 175.30 175.15 2k3r s VAL 78 N -0.24 1.70 -0.14 7.11 0.11 -1.26 -1.54 120.40 126.15 2k3r s VAL 78 Ca 0.03 -0.83 -0.07 0.00 -2.93 0.00 0.00 61.98 58.18 2k3r s VAL 78 Cb -0.07 -1.48 -0.04 0.00 -1.53 0.00 0.00 36.38 33.26 2k3r s VAL 78 CO -0.00 0.48 0.12 -0.13 -3.33 0.00 0.00 175.10 172.24 2k3r s ARG 79 N 0.30 3.66 -0.25 1.54 0.52 -0.93 -4.92 118.95 118.88 2k3r s ARG 79 Ca -0.13 -0.19 -0.07 0.00 -0.52 0.00 0.00 55.73 54.81 2k3r s ARG 79 Cb -0.16 -3.23 -0.03 0.00 0.52 0.00 0.00 34.95 32.06 2k3r s ARG 79 CO 0.06 0.60 0.07 -0.51 0.02 0.00 0.00 175.30 175.53 2k3r s LEU 80 N -0.51 3.44 -0.10 2.53 1.02 -1.26 -2.14 118.68 121.65 2k3r s LEU 80 Ca 0.12 -0.24 -0.03 0.00 0.02 0.00 0.00 54.13 54.00 2k3r s LEU 80 Cb -0.12 -1.91 -0.03 0.00 0.02 0.00 0.00 46.19 44.15 2k3r s LEU 80 CO 0.02 -0.04 0.00 -0.13 0.02 0.00 0.00 176.35 176.22 2k3r s ARG 81 N 1.60 3.18 -0.38 1.70 0.52 -0.53 -5.04 118.95 120.00 2k3r s ARG 81 Ca 0.06 -0.41 -0.03 0.00 -0.52 0.00 0.00 55.73 54.83 2k3r s ARG 81 Cb -0.15 -2.86 0.09 0.00 0.52 0.00 0.00 34.95 32.55 2k3r s ARG 81 CO 0.03 0.60 0.15 -0.65 0.02 0.00 0.00 175.30 175.45 2k3r s GLN 82 N -0.60 2.20 0.20 3.54 -0.21 -1.26 -3.52 119.66 120.01 2k3r s GLN 82 Ca 0.10 -1.61 0.02 0.00 0.02 0.00 0.00 55.36 53.90 2k3r s GLN 82 Cb -0.12 -3.48 -0.05 0.00 1.00 0.00 0.00 33.01 30.36 2k3r s GLN 82 CO 0.02 -0.92 0.01 0.15 -2.12 0.00 0.00 175.29 172.44 2k3r s LYS 83 N 1.21 1.22 -1.51 2.91 1.02 -1.26 -5.00 119.74 118.33 2k3r s LYS 83 Ca 0.04 -1.61 -0.09 0.00 0.02 0.00 0.00 55.97 54.33 2k3r s LYS 83 Cb -0.22 -0.38 -0.06 0.00 -0.52 0.00 0.00 37.83 36.65 2k3r s LYS 83 CO -0.02 -0.14 2.90 -2.13 -0.92 0.00 0.00 175.35 175.04 2k3r n ARG 84 N -0.33 3.78 -3.67 1.68 0.63 -1.26 -3.97 116.66 113.52 2k3r n ARG 84 Ca -0.05 -2.36 -0.13 0.00 -0.92 0.00 0.00 57.85 54.39 2k3r n ARG 84 Cb 0.64 -2.74 -0.13 0.00 0.45 0.00 0.00 32.46 30.68 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 1.57 0.17 0.39 -0.14 -1.94 -1.26 -5.14 119.30 112.96 2k3r s MET 85 Ca 0.67 0.76 -0.27 0.00 -1.71 0.00 0.00 55.69 55.14 2k3r s MET 85 Cb 0.19 -0.01 -0.10 0.00 2.01 0.00 0.00 34.83 36.92 2k3r s MET 85 CO -0.06 -0.27 1.41 -2.14 -0.01 0.00 0.00 175.02 173.95 2k3r s PRO 86 N 2.31 4.01 -0.19 2.03 0.02 -1.11 -4.82 135.00 137.25 2k3r s PRO 86 Ca -0.00 2.41 -0.15 0.00 0.02 0.00 0.00 61.00 63.28 2k3r s PRO 86 Cb -0.12 -2.87 0.05 0.00 0.02 0.00 0.00 34.50 31.59 2k3r s PRO 86 CO -0.09 -0.55 0.49 -1.58 -0.33 0.00 0.00 177.00 174.95 2k3r s HIS 87 N -1.17 -0.61 0.04 6.54 2.46 -1.23 -0.87 115.29 120.45 2k3r s HIS 87 Ca 0.55 1.39 0.06 0.00 0.47 0.00 0.00 55.06 57.53 2k3r s HIS 87 Cb -0.43 0.25 -0.02 0.00 -0.13 0.00 0.00 32.58 32.25 2k3r s HIS 87 CO 0.57 -0.31 -0.17 0.96 -2.47 0.00 0.00 174.74 173.33 2k3r s ILE 88 N 0.70 1.34 -0.10 0.89 -4.36 -0.26 -1.45 121.20 117.95 2k3r s ILE 88 Ca -0.03 -1.06 0.03 0.00 -0.26 0.00 0.00 60.65 59.32 2k3r s ILE 88 Cb -0.05 -1.18 -0.01 0.00 1.25 0.00 0.00 42.46 42.47 2k3r s ILE 88 CO -0.05 0.10 -0.20 0.68 0.24 0.00 0.00 174.94 175.71 2k3r s VAL 89 N -0.81 2.48 -0.09 8.37 -7.23 -0.91 -0.79 120.40 121.42 2k3r s VAL 89 Ca 0.04 -0.88 0.04 0.00 -1.81 0.00 0.00 61.98 59.38 2k3r s VAL 89 Cb -0.08 -1.98 -0.00 0.00 0.56 0.00 0.00 36.38 34.87 2k3r s VAL 89 CO 0.01 0.55 -0.24 -0.69 -0.31 0.00 0.00 175.10 174.42 2k3r s VAL 90 N 0.24 2.06 -0.08 1.32 1.01 0.13 -2.18 120.40 122.89 2k3r s VAL 90 Ca -0.13 -1.03 0.02 0.00 0.00 0.00 0.00 61.98 60.85 2k3r s VAL 90 Cb -0.16 -1.77 0.01 0.00 0.00 0.00 0.00 36.38 34.45 2k3r s VAL 90 CO 0.07 0.56 -0.15 -1.59 0.00 0.00 0.00 175.10 173.99 2k3r s LYS 91 N 0.26 2.05 -0.15 2.72 0.00 -0.59 0.98 119.74 125.01 2k3r s LYS 91 Ca -0.17 -0.52 -0.02 0.00 0.00 0.00 0.00 55.97 55.26 2k3r s LYS 91 Cb -0.17 -1.68 -0.02 0.00 0.00 0.00 0.00 37.83 35.95 2k3r s LYS 91 CO 0.08 0.02 -0.07 0.00 0.00 0.00 0.00 175.35 175.38 2k3r h LEU 93 N 6.85 1.08 -0.80 0.00 3.38 0.65 -0.28 115.31 126.19 2k3r h LEU 93 Ca -0.30 -0.16 -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 41.64 2k3r h LEU 93 CO 0.60 0.95 0.03 -0.33 0.09 0.00 0.00 178.44 179.77 2k3r h GLU 94 N 1.15 0.93 0.01 1.13 4.39 -1.94 0.46 114.58 120.70 2k3r h GLU 94 Ca 0.27 -0.26 -0.21 0.00 0.34 0.00 0.00 59.36 59.49 2k3r h GLU 94 Cb 0.19 -0.10 -0.00 0.00 -0.10 0.00 0.00 28.75 28.73 2k3r h GLU 94 CO -0.03 0.90 -0.93 0.00 -1.16 0.00 0.00 179.01 177.80 2k3r n GLY 96 N 0.94 0.48 3.39 0.00 0.00 0.15 -5.02 105.19 105.13 2k3r n GLY 96 Ca -0.05 -0.49 -0.29 0.00 0.00 0.00 0.00 46.02 45.18 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 2.33 -0.13 1.61 3.76 -1.22 -4.94 115.29 114.70 2k3r s HIS 97 Ca 0.00 -0.38 -0.02 0.00 -0.15 0.00 0.00 55.06 54.51 2k3r s HIS 97 Cb 0.00 -1.30 -0.03 0.00 1.11 0.00 0.00 32.58 32.37 2k3r s HIS 97 CO 0.00 0.29 -0.06 -1.50 -0.85 0.00 0.00 174.74 172.61 2k3r s ILE 98 N -1.00 3.67 0.07 0.60 2.07 -1.26 -2.16 121.20 123.19 2k3r s ILE 98 Ca 0.14 -0.45 0.08 0.00 -1.41 0.00 0.00 60.65 59.01 2k3r s ILE 98 Cb -0.10 -2.57 -0.03 0.00 0.13 0.00 0.00 42.46 39.89 2k3r s ILE 98 CO 0.05 0.52 -0.23 -0.04 -1.91 0.00 0.00 174.94 173.34 2k3r s MET 99 N 0.08 1.40 -0.15 3.50 -1.94 0.27 -4.97 119.30 117.50 2k3r s MET 99 Ca -0.02 -1.08 -0.07 0.00 -1.71 0.00 0.00 55.69 52.80 2k3r s MET 99 Cb -0.14 -1.61 -0.04 0.00 2.01 0.00 0.00 34.83 35.04 2k3r s MET 99 CO 0.03 0.40 0.11 1.03 -0.01 0.00 0.00 175.02 176.58 2k3r s ARG 100 N -1.49 3.71 -0.35 2.03 0.52 -1.26 0.19 118.95 122.29 2k3r s ARG 100 Ca 0.09 -0.22 0.02 0.00 -0.52 0.00 0.00 55.73 55.09 2k3r s ARG 100 Cb -0.09 -3.22 0.11 0.00 0.52 0.00 0.00 34.95 32.26 2k3r s ARG 100 CO 0.03 0.55 0.11 -0.47 0.02 0.00 0.00 175.30 175.53 2k3r s TYR 101 N -0.37 2.60 0.52 -0.53 6.14 0.03 -5.00 117.35 120.74 2k3r s TYR 101 Ca 0.11 -2.38 -0.21 0.00 0.64 0.00 0.00 57.07 55.23 2k3r s TYR 101 Cb -0.12 -2.26 -0.06 0.00 0.42 0.00 0.00 41.96 39.95 2k3r s TYR 101 CO 0.01 -0.88 1.17 -1.25 0.64 0.00 0.00 175.55 175.24 2k3r s PRO 102 N 1.08 3.45 0.02 4.97 0.04 -1.26 -1.10 135.00 142.20 2k3r s PRO 102 Ca 0.12 1.76 0.02 0.00 0.04 0.00 0.00 61.00 62.93 2k3r s PRO 102 Cb -0.19 -2.18 -0.01 0.00 0.04 0.00 0.00 34.50 32.15 2k3r s PRO 102 CO -0.14 -0.80 -0.06 -0.47 0.04 0.00 0.00 177.00 175.57 2k3r s TYR 103 N -1.61 0.50 -0.04 0.56 5.04 -0.05 -4.95 117.35 116.79 2k3r s TYR 103 Ca 0.69 -0.33 0.03 0.00 -2.44 0.00 0.00 57.07 55.03 2k3r s TYR 103 Cb -0.28 -0.31 0.00 0.00 0.35 0.00 0.00 41.96 41.72 2k3r s TYR 103 CO 0.33 -0.06 -0.13 -1.50 -1.34 0.00 0.00 175.55 172.84 2k3r s ILE 104 N -0.86 1.13 -2.91 3.14 1.10 -1.26 -2.74 121.20 118.80 2k3r s ILE 104 Ca -0.06 -0.53 0.23 0.00 -0.51 0.00 0.00 60.65 59.78 2k3r s ILE 104 Cb -0.07 -1.00 0.18 0.00 0.15 0.00 0.00 42.46 41.73 2k3r s ILE 104 CO 0.00 0.34 1.24 1.17 -2.11 0.00 0.00 174.94 175.58