#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 1.04 -0.60 1.64 5.08 -2.04 0.35 114.58 120.05 2k3r h GLU 16 Ca 0.00 -0.32 -0.01 0.00 -1.00 0.00 0.00 59.36 58.03 2k3r h GLU 16 Cb 0.00 -0.10 -0.03 0.00 0.50 0.00 0.00 28.75 29.12 2k3r h GLU 16 CO 0.00 1.01 0.32 -0.09 -1.00 0.00 0.00 179.01 179.25 2k3r h ARG 17 N 0.95 0.84 -0.44 2.33 2.43 -2.03 -0.38 114.38 118.09 2k3r h ARG 17 Ca 0.17 -0.10 -0.03 0.00 -0.81 0.00 0.00 59.98 59.20 2k3r h ARG 17 Cb 0.54 -0.16 -0.02 0.00 -0.42 0.00 0.00 29.97 29.91 2k3r h ARG 17 CO 0.03 0.65 0.14 0.82 -1.51 0.00 0.00 179.97 180.09 2k3r h ILE 18 N 0.81 1.22 -0.75 1.20 2.04 -1.70 0.14 117.51 120.47 2k3r h ILE 18 Ca 0.21 -0.73 -0.05 0.00 1.00 0.00 0.00 64.86 65.29 2k3r h ILE 18 Cb 0.06 0.87 -0.03 0.00 -0.74 0.00 0.00 36.82 36.98 2k3r h ILE 18 CO -0.03 0.26 0.29 0.44 0.00 0.00 0.00 178.15 179.10 2k3r h ASP 19 N 0.56 1.03 -0.54 1.72 3.32 -0.16 0.73 116.42 123.09 2k3r h ASP 19 Ca 0.14 -0.16 -0.05 0.00 0.02 0.00 0.00 57.03 56.98 2k3r h ASP 19 Cb 0.26 -0.27 -0.02 0.00 0.22 0.00 0.00 39.33 39.52 2k3r h ASP 19 CO -0.00 0.93 0.13 0.40 -1.72 0.00 0.00 179.24 178.97 2k3r h ILE 20 N 1.09 1.24 -0.72 0.35 1.08 -0.96 -3.06 117.51 116.53 2k3r h ILE 20 Ca 0.25 -0.86 -0.05 0.00 -0.39 0.00 0.00 64.86 63.81 2k3r h ILE 20 Cb 0.23 0.78 -0.03 0.00 -3.07 0.00 0.00 36.82 34.72 2k3r h ILE 20 CO -0.02 0.32 0.27 0.25 -0.69 0.00 0.00 178.15 178.28 2k3r h LEU 21 N 0.76 1.00 -0.52 1.44 5.85 -0.15 -2.76 115.31 120.93 2k3r h LEU 21 Ca 0.17 -0.16 0.03 0.00 0.84 0.00 0.00 57.88 58.76 2k3r h LEU 21 Cb 0.34 -0.26 -0.04 0.00 0.37 0.00 0.00 40.66 41.07 2k3r h LEU 21 CO 0.00 0.90 0.29 0.15 -0.34 0.00 0.00 178.44 179.44 2k3r h PHE 22 N 1.05 0.54 -0.60 1.25 3.57 0.54 0.48 116.94 123.78 2k3r h PHE 22 Ca 0.24 0.02 0.01 0.00 3.53 0.00 0.00 57.97 61.76 2k3r h PHE 22 Cb 0.23 -0.17 -0.03 0.00 2.79 0.00 0.00 35.95 38.77 2k3r h PHE 22 CO 0.02 0.29 0.39 1.03 -2.23 0.00 0.00 178.31 177.81 2k3r h SER 23 N 0.57 0.69 -0.66 0.41 0.87 -1.41 0.24 113.55 114.26 2k3r h SER 23 Ca 0.22 -0.02 -0.03 0.00 -1.23 0.00 0.00 61.79 60.72 2k3r h SER 23 Cb 0.08 -0.17 -0.03 0.00 -0.44 0.00 0.00 62.40 61.83 2k3r h SER 23 CO -0.12 0.50 0.28 -0.07 -0.53 0.00 0.00 176.83 176.88 2k3r h LEU 24 N 0.81 0.90 -1.01 2.23 3.38 -1.12 -2.51 115.31 117.99 2k3r h LEU 24 Ca 0.22 -0.16 -0.04 0.00 0.09 0.00 0.00 57.88 57.98 2k3r h LEU 24 Cb -0.09 -0.23 -0.03 0.00 0.09 0.00 0.00 40.66 40.40 2k3r h LEU 24 CO -0.05 0.82 0.20 0.00 0.09 0.00 0.00 178.44 179.50 2k3r h ALA 25 N 1.12 1.21 -0.51 1.53 0.00 0.18 -2.17 119.26 120.62 2k3r h ALA 25 Ca 0.22 -0.19 -0.09 0.00 0.00 0.00 0.00 54.91 54.86 2k3r h ALA 25 Cb 0.19 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 17.71 2k3r h ALA 25 CO -0.02 0.56 -0.02 1.49 0.00 0.00 0.00 179.25 181.26 2k3r h GLU 26 N 0.89 0.92 -0.41 0.00 4.81 -0.81 -1.86 114.58 118.12 2k3r h GLU 26 Ca 0.20 -0.30 -0.04 0.00 -0.13 0.00 0.00 59.36 59.09 2k3r h GLU 26 Cb 0.24 -0.08 -0.02 0.00 0.63 0.00 0.00 28.75 29.53 2k3r h GLU 26 CO -0.01 0.95 0.09 -0.09 -0.73 0.00 0.00 179.01 179.22 2k3r h ARG 27 N 0.78 0.66 -0.62 1.92 2.43 -1.15 -3.26 114.38 115.14 2k3r h ARG 27 Ca 0.14 -0.17 -0.07 0.00 -0.81 0.00 0.00 59.98 59.07 2k3r h ARG 27 Cb 0.56 -0.08 -0.03 0.00 -0.42 0.00 0.00 29.97 30.00 2k3r h ARG 27 CO 0.03 0.69 0.10 -0.24 -1.51 0.00 0.00 179.97 179.04 2k3r h VAL 28 N 0.52 1.25 -0.25 0.20 3.04 -1.45 -3.27 116.25 116.28 2k3r h VAL 28 Ca 0.13 -0.99 0.05 0.00 -1.01 0.00 0.00 66.70 64.87 2k3r h VAL 28 Cb 0.33 0.67 -0.07 0.00 -2.01 0.00 0.00 31.29 30.21 2k3r h VAL 28 CO 0.00 0.37 -0.49 0.15 -1.01 0.00 0.00 177.57 176.59 2k3r h PHE 29 N 0.95 -1.47 -0.30 3.17 3.57 -1.37 0.28 116.94 121.77 2k3r h PHE 29 Ca 0.19 0.06 -0.02 0.00 3.53 0.00 0.00 57.97 61.74 2k3r h PHE 29 Cb 0.41 0.67 -0.02 0.00 2.79 0.00 0.00 35.95 39.81 2k3r h PHE 29 CO 0.03 -0.50 0.11 -1.00 -2.23 0.00 0.00 178.31 174.72 2k3r h PRO 30 N -0.47 0.41 -0.44 6.41 0.13 -1.71 -3.13 132.00 133.20 2k3r h PRO 30 Ca 0.08 -0.05 -0.07 0.00 -0.87 0.00 0.00 66.00 65.09 2k3r h PRO 30 Cb 0.63 -0.08 -0.02 0.00 0.13 0.00 0.00 31.00 31.67 2k3r h PRO 30 CO -0.49 0.36 0.01 1.88 -0.23 0.00 0.00 178.00 179.52 2k3r h TYR 31 N 0.42 0.84 -1.10 1.56 0.05 -0.77 -3.46 116.97 114.51 2k3r h TYR 31 Ca 0.10 -0.14 0.13 0.00 0.05 0.00 0.00 58.73 58.87 2k3r h TYR 31 Cb 0.10 -0.22 -0.21 0.00 1.01 0.00 0.00 36.73 37.41 2k3r h TYR 31 CO 0.00 0.82 -0.07 -1.12 -1.05 0.00 0.00 178.16 176.74 2k3r s SER 32 N -6.25 -1.01 0.33 3.88 0.01 0.68 -5.03 113.70 106.31 2k3r s SER 32 Ca -0.13 0.91 0.04 0.00 1.31 0.00 0.00 55.95 58.09 2k3r s SER 32 Cb 0.11 1.96 0.67 0.00 0.21 0.00 0.00 66.02 68.96 2k3r s SER 32 CO 0.80 -0.19 1.90 -0.65 0.41 0.00 0.00 173.24 175.51 2k3r h PRO 33 N 7.91 0.84 -0.30 12.44 0.11 -1.81 -0.85 132.00 150.35 2k3r h PRO 33 Ca -0.19 -0.05 -0.05 0.00 0.11 0.00 0.00 66.00 65.82 2k3r h PRO 33 Cb 1.14 -0.19 -0.01 0.00 0.11 0.00 0.00 31.00 32.05 2k3r h PRO 33 CO 0.12 0.55 0.00 0.93 -0.21 0.00 0.00 178.00 179.40 2k3r h GLU 34 N 0.86 0.53 -0.63 1.05 5.08 -1.94 0.18 114.58 119.71 2k3r h GLU 34 Ca 0.40 -0.17 -0.05 0.00 -1.00 0.00 0.00 59.36 58.55 2k3r h GLU 34 Cb 0.40 -0.05 -0.03 0.00 0.50 0.00 0.00 28.75 29.57 2k3r h GLU 34 CO -0.17 0.67 0.21 -0.07 -1.00 0.00 0.00 179.01 178.66 2k3r h LEU 35 N 0.32 0.90 -1.33 1.33 3.38 -1.78 -2.73 115.31 115.40 2k3r h LEU 35 Ca 0.08 -0.20 -0.03 0.00 0.09 0.00 0.00 57.88 57.83 2k3r h LEU 35 Cb 0.43 -0.24 -0.02 0.00 0.09 0.00 0.00 40.66 40.93 2k3r h LEU 35 CO 0.02 0.86 0.11 0.00 0.09 0.00 0.00 178.44 179.51 2k3r h ALA 36 N 1.08 1.47 -0.53 1.53 0.00 -0.82 -1.25 119.26 120.75 2k3r h ALA 36 Ca 0.21 -0.14 0.02 0.00 0.00 0.00 0.00 54.91 54.99 2k3r h ALA 36 Cb 0.27 -0.16 -0.03 0.00 0.00 0.00 0.00 17.79 17.86 2k3r h ALA 36 CO -0.01 0.39 0.33 -0.22 0.00 0.00 0.00 179.25 179.75 2k3r h LYS 37 N 0.55 0.65 -0.43 0.00 3.11 -0.33 -1.07 116.57 119.06 2k3r h LYS 37 Ca 0.13 -0.04 -0.05 0.00 -2.81 0.00 0.00 60.65 57.88 2k3r h LYS 37 Cb 0.19 -0.15 -0.02 0.00 -1.00 0.00 0.00 32.23 31.25 2k3r h LYS 37 CO -0.01 0.43 0.06 0.00 -2.81 0.00 0.00 179.45 177.12 2k3r h ARG 38 N 0.67 0.71 -0.32 1.90 3.08 -1.10 -0.60 114.38 118.72 2k3r h ARG 38 Ca 0.21 -0.20 -0.03 0.00 0.07 0.00 0.00 59.98 60.03 2k3r h ARG 38 Cb -0.02 -0.08 -0.01 0.00 0.08 0.00 0.00 29.97 29.93 2k3r h ARG 38 CO -0.07 0.76 0.10 1.88 -1.07 0.00 0.00 179.97 181.56 2k3r h TYR 39 N 0.57 0.52 -0.42 3.04 0.05 -1.29 -1.23 116.97 118.20 2k3r h TYR 39 Ca 0.13 -0.05 -0.04 0.00 0.05 0.00 0.00 58.73 58.81 2k3r h TYR 39 Cb 0.39 -0.15 -0.02 0.00 1.01 0.00 0.00 36.73 37.97 2k3r h TYR 39 CO 0.03 0.53 0.10 0.28 -1.05 0.00 0.00 178.16 178.05 2k3r h VAL 40 N 0.36 1.23 -0.58 -2.88 2.07 -1.10 -0.86 116.25 114.48 2k3r h VAL 40 Ca 0.10 -0.79 -0.06 0.00 0.82 0.00 0.00 66.70 66.78 2k3r h VAL 40 Cb 0.26 0.95 -0.03 0.00 -1.52 0.00 0.00 31.29 30.94 2k3r h VAL 40 CO -0.00 0.28 0.14 -0.08 0.02 0.00 0.00 177.57 177.93 2k3r h GLU 41 N 0.54 0.90 -0.71 1.57 4.81 -0.93 0.38 114.58 121.15 2k3r h GLU 41 Ca 0.13 -0.19 -0.02 0.00 -0.13 0.00 0.00 59.36 59.15 2k3r h GLU 41 Cb 0.31 -0.13 -0.03 0.00 0.63 0.00 0.00 28.75 29.53 2k3r h GLU 41 CO 0.00 0.81 0.37 1.25 -0.73 0.00 0.00 179.01 180.71 2k3r h LEU 42 N 0.87 0.91 -0.86 1.64 5.85 -1.24 -0.96 115.31 121.51 2k3r h LEU 42 Ca 0.19 -0.11 -0.04 0.00 0.84 0.00 0.00 57.88 58.75 2k3r h LEU 42 Cb 0.31 -0.23 -0.03 0.00 0.37 0.00 0.00 40.66 41.08 2k3r h LEU 42 CO -0.00 0.76 0.32 0.00 -0.34 0.00 0.00 178.44 179.18 2k3r h ALA 43 N 1.18 1.10 -0.68 1.25 0.00 0.64 0.77 119.26 123.52 2k3r h ALA 43 Ca 0.25 -0.19 -0.04 0.00 0.00 0.00 0.00 54.91 54.93 2k3r h ALA 43 Cb 0.08 -0.31 -0.03 0.00 0.00 0.00 0.00 17.79 17.53 2k3r h ALA 43 CO -0.04 0.65 0.27 -0.07 0.00 0.00 0.00 179.25 180.07 2k3r h LEU 44 N 1.13 0.93 -0.74 0.00 -0.00 0.91 0.29 115.31 117.82 2k3r h LEU 44 Ca 0.26 -0.17 -0.03 0.00 -0.00 0.00 0.00 57.88 57.94 2k3r h LEU 44 Cb 0.19 -0.24 -0.03 0.00 -0.00 0.00 0.00 40.66 40.58 2k3r h LEU 44 CO -0.02 0.84 0.35 -0.07 -0.00 0.00 0.00 178.44 179.54 2k3r h LEU 45 N 0.96 0.98 -0.42 1.67 4.07 -0.93 -2.20 115.31 119.43 2k3r h LEU 45 Ca 0.23 -0.14 -0.02 0.00 0.08 0.00 0.00 57.88 58.03 2k3r h LEU 45 Cb 0.20 -0.25 -0.02 0.00 1.08 0.00 0.00 40.66 41.67 2k3r h LEU 45 CO -0.02 0.84 0.19 0.58 -1.08 0.00 0.00 178.44 178.96 2k3r h VAL 46 N 1.04 1.18 -0.37 1.22 2.07 -0.51 -2.80 116.25 118.09 2k3r h VAL 46 Ca 0.25 -0.54 -0.03 0.00 0.82 0.00 0.00 66.70 67.21 2k3r h VAL 46 Cb 0.13 0.76 -0.02 0.00 -1.52 0.00 0.00 31.29 30.64 2k3r h VAL 46 CO -0.03 0.20 0.12 -0.61 0.02 0.00 0.00 177.57 177.27 2k3r h GLN 47 N 0.54 0.56 -0.25 1.57 4.15 -0.08 0.59 115.11 122.19 2k3r h GLN 47 Ca 0.14 -0.12 -0.03 0.00 0.77 0.00 0.00 58.65 59.42 2k3r h GLN 47 Cb 0.14 -0.08 -0.01 0.00 0.21 0.00 0.00 27.48 27.74 2k3r h GLN 47 CO -0.02 0.58 0.04 -0.56 -1.93 0.00 0.00 178.83 176.94 2k3r h GLN 48 N 0.44 0.41 -0.46 1.69 3.07 -1.52 -0.63 115.11 118.12 2k3r h GLN 48 Ca 0.12 -0.11 -0.06 0.00 0.09 0.00 0.00 58.65 58.69 2k3r h GLN 48 Cb 0.24 -0.05 -0.02 0.00 0.08 0.00 0.00 27.48 27.74 2k3r h GLN 48 CO -0.00 0.54 0.04 -0.22 0.09 0.00 0.00 178.83 179.28 2k3r h LYS 49 N 0.22 0.78 0.00 0.06 3.64 -1.32 -0.03 116.57 119.92 2k3r h LYS 49 Ca 0.08 -0.23 0.00 0.00 -1.27 0.00 0.00 60.65 59.23 2k3r h LYS 49 Cb 0.32 -0.08 0.00 0.00 -0.41 0.00 0.00 32.23 32.06 2k3r h LYS 49 CO 0.00 0.82 0.00 0.00 -2.27 0.00 0.00 179.45 178.00 2k3r h ALA 50 N 0.93 1.00 -6.09 5.00 0.00 0.12 -3.48 119.26 116.74 2k3r h ALA 50 Ca 0.14 0.00 -0.42 0.00 0.00 0.00 0.00 54.91 54.63 2k3r h ALA 50 Cb 0.44 0.00 0.05 0.00 0.00 0.00 0.00 17.79 18.28 2k3r h ALA 50 CO 0.02 0.00 -0.83 1.17 0.00 0.00 0.00 179.25 179.61 2k3r n LYS 51 N -2.40 -4.94 -5.13 0.00 4.81 -0.03 -4.94 118.16 105.53 2k3r n LYS 51 Ca 0.02 0.62 -0.32 0.00 -0.87 0.00 0.00 58.31 57.76 2k3r n LYS 51 Cb 0.28 -5.19 -0.16 0.00 0.02 0.00 0.00 35.03 29.98 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 -3.66 2.29 -0.06 3.15 -7.23 -0.95 -5.04 120.40 108.90 2k3r s VAL 52 Ca 0.02 -0.95 -0.03 0.00 -1.81 0.00 0.00 61.98 59.20 2k3r s VAL 52 Cb -0.01 -1.89 -0.04 0.00 0.56 0.00 0.00 36.38 35.01 2k3r s VAL 52 CO 0.81 0.56 0.10 -0.54 -0.31 0.00 0.00 175.10 175.72 2k3r s LYS 53 N 0.21 3.24 -0.24 4.82 1.02 -1.26 -4.81 119.74 122.72 2k3r s LYS 53 Ca -0.14 -0.32 -0.03 0.00 0.02 0.00 0.00 55.97 55.50 2k3r s LYS 53 Cb -0.17 -3.00 0.11 0.00 -0.52 0.00 0.00 37.83 34.25 2k3r s LYS 53 CO 0.07 0.71 0.23 0.96 -0.92 0.00 0.00 175.35 176.40 2k3r s ILE 54 N -1.09 -0.32 0.36 2.17 -4.36 -1.26 -5.05 121.20 111.65 2k3r s ILE 54 Ca 0.19 -0.30 0.07 0.00 -0.26 0.00 0.00 60.65 60.35 2k3r s ILE 54 Cb -0.12 -0.81 0.31 0.00 1.25 0.00 0.00 42.46 43.09 2k3r s ILE 54 CO 0.09 -0.35 1.92 -0.65 0.24 0.00 0.00 174.94 176.19 2k3r h PRO 55 N 8.31 0.72 0.00 0.37 0.11 -2.03 -3.33 132.00 136.15 2k3r h PRO 55 Ca -0.16 -0.04 0.00 0.00 0.11 0.00 0.00 66.00 65.90 2k3r h PRO 55 Cb 1.11 -0.16 0.00 0.00 0.11 0.00 0.00 31.00 32.06 2k3r h PRO 55 CO 0.32 0.48 -0.68 0.54 -0.21 0.00 0.00 178.00 178.45 2k3r n ARG 56 N -4.51 2.23 -0.14 1.05 1.74 -1.26 -4.66 116.66 111.11 2k3r n ARG 56 Ca 0.14 0.00 -0.09 0.00 -0.77 0.00 0.00 57.85 57.13 2k3r n ARG 56 Cb 0.33 -0.84 -0.01 0.00 -1.02 0.00 0.00 32.46 30.93 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 0.61 0.00 5.56 1.57 -1.98 -2.96 116.57 119.36 2k3r h LYS 57 Ca 0.00 -0.11 -0.18 0.00 -1.87 0.00 0.00 60.65 58.48 2k3r h LYS 57 Cb 0.25 -0.10 -0.03 0.00 0.08 0.00 0.00 32.23 32.43 2k3r h LYS 57 CO 0.00 0.57 -1.69 0.91 -0.57 0.00 0.00 179.45 178.67 2k3r n TRP 58 N -4.64 0.00 -0.25 -1.35 7.02 -1.26 -4.52 117.44 112.44 2k3r n TRP 58 Ca -0.00 0.00 -0.07 0.00 -1.02 0.00 0.00 57.50 56.41 2k3r n TRP 58 Cb 0.15 -0.49 0.05 0.00 -2.42 0.00 0.00 31.31 28.59 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 1.07 -0.02 -0.99 1.57 -1.78 -1.50 116.57 114.93 2k3r h LYS 59 Ca -0.27 -0.22 0.00 0.00 -1.87 0.00 0.00 60.65 58.28 2k3r h LYS 59 Cb 1.59 -0.16 0.00 0.00 0.08 0.00 0.00 32.23 33.74 2k3r h LYS 59 CO 0.01 0.92 -0.11 0.54 -0.57 0.00 0.00 179.45 180.24 2k3r n ARG 60 N -4.32 1.60 -0.21 3.15 5.12 -1.12 -4.39 116.66 116.49 2k3r n ARG 60 Ca 0.05 -1.10 0.07 0.00 -1.93 0.00 0.00 57.85 54.94 2k3r n ARG 60 Cb 0.21 -1.48 0.16 0.00 -1.16 0.00 0.00 32.46 30.20 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 0.26 2.48 -4.05 5.56 1.74 -0.57 -4.93 116.66 117.13 2k3r n ARG 61 Ca 0.15 -2.37 -0.08 0.00 -0.77 0.00 0.00 57.85 54.78 2k3r n ARG 61 Cb 0.42 -1.48 -0.10 0.00 -1.02 0.00 0.00 32.46 30.28 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 -2.15 0.44 0.23 -1.55 1.13 -1.16 0.64 117.35 114.93 2k3r s TYR 62 Ca 0.28 -0.91 -0.30 0.00 -1.41 0.00 0.00 57.07 54.73 2k3r s TYR 62 Cb 0.22 -0.33 -0.09 0.00 -1.10 0.00 0.00 41.96 40.67 2k3r s TYR 62 CO 0.07 -0.34 1.01 0.00 -2.51 0.00 0.00 175.55 173.78 2k3r h LYS 64 N 4.29 0.90 0.17 0.00 3.64 -1.97 -1.85 116.57 121.76 2k3r h LYS 64 Ca -0.45 -0.16 -0.30 0.00 -1.27 0.00 0.00 60.65 58.47 2k3r h LYS 64 Cb 1.21 -0.15 0.01 0.00 -0.41 0.00 0.00 32.23 32.89 2k3r h LYS 64 CO 0.69 0.76 -1.46 -0.22 -2.27 0.00 0.00 179.45 176.95 2k3r h LYS 65 N 0.85 0.36 -0.19 1.90 3.64 -1.98 -3.40 116.57 117.75 2k3r h LYS 65 Ca 0.20 -0.62 -0.13 0.00 -1.27 0.00 0.00 60.65 58.83 2k3r h LYS 65 Cb 0.18 0.23 -0.01 0.00 -0.41 0.00 0.00 32.23 32.23 2k3r h LYS 65 CO -0.02 1.30 -0.42 0.00 -2.27 0.00 0.00 179.45 178.04 2k3r n HIS 67 N -4.02 -1.91 -4.26 0.00 8.25 -0.70 -4.76 115.22 107.83 2k3r n HIS 67 Ca -0.02 0.65 -0.16 0.00 -0.26 0.00 0.00 57.72 57.94 2k3r n HIS 67 Cb 0.52 -3.75 -0.10 0.00 1.12 0.00 0.00 29.99 27.77 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 -3.18 1.53 0.17 -1.41 0.00 -1.26 -3.03 121.76 114.58 2k3r s ALA 68 Ca 0.38 -1.45 -0.31 0.00 0.00 0.00 0.00 51.96 50.57 2k3r s ALA 68 Cb -0.17 -0.01 -0.10 0.00 0.00 0.00 0.00 23.12 22.85 2k3r s ALA 68 CO 0.47 -0.01 1.55 0.12 0.00 0.00 0.00 175.76 177.89 2k3r s PHE 69 N -2.90 3.07 -0.43 0.00 2.19 -1.26 -0.08 117.98 118.57 2k3r s PHE 69 Ca 0.15 0.66 -0.11 0.00 0.33 0.00 0.00 56.93 57.96 2k3r s PHE 69 Cb -0.00 -3.91 0.08 0.00 -1.31 0.00 0.00 43.02 37.87 2k3r s PHE 69 CO 0.02 -3.34 0.29 -1.17 1.83 0.00 0.00 175.22 172.85 2k3r s LEU 70 N 1.09 5.28 -0.01 6.12 1.98 0.21 -4.72 118.68 128.62 2k3r s LEU 70 Ca 0.69 -1.47 0.01 0.00 -2.89 0.00 0.00 54.13 50.47 2k3r s LEU 70 Cb -0.43 -2.03 0.01 0.00 0.66 0.00 0.00 46.19 44.39 2k3r s LEU 70 CO 0.32 -0.57 -0.04 -0.69 -1.89 0.00 0.00 176.35 173.48 2k3r s VAL 71 N 1.47 0.34 0.46 1.68 1.01 -1.26 -4.56 120.40 119.54 2k3r s VAL 71 Ca 0.03 -0.13 -0.25 0.00 0.00 0.00 0.00 61.98 61.64 2k3r s VAL 71 Cb -0.23 -0.32 -0.08 0.00 0.00 0.00 0.00 36.38 35.75 2k3r s VAL 71 CO 0.03 0.12 1.38 -2.84 0.00 0.00 0.00 175.10 173.80 2k3r s PRO 72 N 0.23 3.64 0.00 2.72 0.02 -1.26 -3.44 135.00 136.91 2k3r s PRO 72 Ca -0.02 2.32 0.00 0.00 0.02 0.00 0.00 61.00 63.32 2k3r s PRO 72 Cb -0.06 -2.59 0.00 0.00 0.02 0.00 0.00 34.50 31.87 2k3r s PRO 72 CO -0.00 -0.82 0.00 0.41 -0.33 0.00 0.00 177.00 176.26 2k3r n GLY 73 N 0.62 2.99 0.21 0.52 0.00 0.34 -4.95 105.19 104.92 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 1.11 -0.61 5.41 -1.22 -4.80 119.36 117.25 2k3r n ILE 74 Ca 0.00 0.16 0.12 0.00 1.00 0.00 0.00 62.75 64.02 2k3r n ILE 74 Cb 0.00 -1.06 0.16 0.00 -0.71 0.00 0.00 39.64 38.03 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 -1.93 1.61 -3.51 4.38 2.04 -1.26 -4.83 115.26 111.77 2k3r n ASN 75 Ca 0.00 -1.26 -0.17 0.00 -0.44 0.00 0.00 54.58 52.71 2k3r n ASN 75 Cb 0.00 0.33 -0.06 0.00 -2.53 0.00 0.00 39.78 37.52 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 -2.48 -1.76 0.01 -2.53 0.00 -1.26 -0.23 121.76 113.51 2k3r s ALA 76 Ca 0.21 1.25 0.04 0.00 0.00 0.00 0.00 51.96 53.46 2k3r s ALA 76 Cb 0.19 0.06 -0.01 0.00 0.00 0.00 0.00 23.12 23.35 2k3r s ALA 76 CO 0.55 -0.41 -0.11 0.50 0.00 0.00 0.00 175.76 176.29 2k3r s ARG 77 N -1.43 0.85 -0.07 0.00 3.52 -0.28 0.13 118.95 121.68 2k3r s ARG 77 Ca -0.10 -0.49 0.04 0.00 -0.13 0.00 0.00 55.73 55.05 2k3r s ARG 77 Cb -0.00 -0.82 0.00 0.00 -1.56 0.00 0.00 34.95 32.57 2k3r s ARG 77 CO 0.08 0.22 -0.18 0.54 -0.81 0.00 0.00 175.30 175.14 2k3r s VAL 78 N -0.46 1.57 -0.12 7.11 0.11 -1.26 -2.23 120.40 125.14 2k3r s VAL 78 Ca 0.03 -0.76 -0.00 0.00 -2.93 0.00 0.00 61.98 58.31 2k3r s VAL 78 Cb -0.05 -1.37 -0.02 0.00 -1.53 0.00 0.00 36.38 33.40 2k3r s VAL 78 CO 0.00 0.45 -0.10 -0.60 -3.33 0.00 0.00 175.10 171.52 2k3r s ARG 79 N 0.29 3.25 -0.24 1.54 3.52 -0.81 -4.93 118.95 121.58 2k3r s ARG 79 Ca -0.11 -0.63 -0.09 0.00 -0.13 0.00 0.00 55.73 54.76 2k3r s ARG 79 Cb -0.15 -2.65 -0.04 0.00 -1.56 0.00 0.00 34.95 30.54 2k3r s ARG 79 CO 0.05 0.33 0.13 -0.51 -0.81 0.00 0.00 175.30 174.48 2k3r s LEU 80 N 0.07 3.90 -0.14 -0.88 1.02 -1.26 -0.90 118.68 120.50 2k3r s LEU 80 Ca -0.04 0.02 -0.04 0.00 0.02 0.00 0.00 54.13 54.09 2k3r s LEU 80 Cb -0.14 -2.04 -0.03 0.00 0.02 0.00 0.00 46.19 43.99 2k3r s LEU 80 CO 0.04 0.05 0.02 -0.13 0.02 0.00 0.00 176.35 176.35 2k3r s ARG 81 N 1.13 3.50 -0.67 1.70 0.52 0.15 -5.00 118.95 120.28 2k3r s ARG 81 Ca 0.06 -0.39 0.05 0.00 -0.52 0.00 0.00 55.73 54.93 2k3r s ARG 81 Cb -0.14 -2.99 0.27 0.00 0.52 0.00 0.00 34.95 32.61 2k3r s ARG 81 CO 0.04 0.46 0.85 1.04 0.02 0.00 0.00 175.30 177.72 2k3r n GLN 82 N 2.90 2.83 -3.53 3.54 1.13 -1.26 -3.43 117.38 119.55 2k3r n GLN 82 Ca -0.18 -4.70 -0.19 0.00 -1.94 0.00 0.00 57.00 49.99 2k3r n GLN 82 Cb 0.53 -2.28 -0.01 0.00 0.11 0.00 0.00 30.24 28.59 2k3r n GLN 82 CO 0.00 0.00 0.00 0.15 -1.44 0.00 0.00 177.06 175.77 2k3r s LYS 83 N -2.69 3.02 -1.59 -1.09 1.02 -1.26 -4.95 119.74 112.21 2k3r s LYS 83 Ca 0.41 -1.09 -0.10 0.00 0.02 0.00 0.00 55.97 55.21 2k3r s LYS 83 Cb 0.16 -2.74 -0.06 0.00 -0.52 0.00 0.00 37.83 34.67 2k3r s LYS 83 CO -0.02 0.06 2.86 -2.13 -0.92 0.00 0.00 175.35 175.20 2k3r n ARG 84 N -1.59 3.73 -3.47 1.68 0.63 -1.26 -4.18 116.66 112.21 2k3r n ARG 84 Ca -0.00 -2.35 -0.14 0.00 -0.92 0.00 0.00 57.85 54.44 2k3r n ARG 84 Cb 0.58 -2.82 -0.11 0.00 0.45 0.00 0.00 32.46 30.57 2k3r n ARG 84 CO 0.00 0.00 0.00 1.41 -2.51 0.00 0.00 177.63 176.53 2k3r s MET 85 N 1.92 0.25 0.33 -0.14 1.75 -1.26 -5.14 119.30 117.02 2k3r s MET 85 Ca 0.67 0.46 -0.29 0.00 -1.25 0.00 0.00 55.69 55.28 2k3r s MET 85 Cb 0.18 -0.67 -0.11 0.00 2.84 0.00 0.00 34.83 37.07 2k3r s MET 85 CO -0.06 -0.57 1.54 -2.14 -0.65 0.00 0.00 175.02 173.13 2k3r s PRO 86 N 2.44 4.12 -0.27 4.11 0.02 -1.10 -4.79 135.00 139.52 2k3r s PRO 86 Ca 0.08 2.57 -0.24 0.00 0.02 0.00 0.00 61.00 63.43 2k3r s PRO 86 Cb -0.15 -3.00 0.08 0.00 0.02 0.00 0.00 34.50 31.46 2k3r s PRO 86 CO -0.13 -0.58 0.79 -1.58 -0.33 0.00 0.00 177.00 175.17 2k3r s HIS 87 N -0.57 -0.74 0.04 6.54 2.46 -1.22 -0.47 115.29 121.33 2k3r s HIS 87 Ca 0.58 1.77 0.06 0.00 0.47 0.00 0.00 55.06 57.94 2k3r s HIS 87 Cb -0.47 0.32 -0.02 0.00 -0.13 0.00 0.00 32.58 32.28 2k3r s HIS 87 CO 0.56 -0.36 -0.17 0.96 -2.47 0.00 0.00 174.74 173.26 2k3r s ILE 88 N 0.47 1.33 -0.13 0.89 -4.36 -1.10 0.34 121.20 118.64 2k3r s ILE 88 Ca -0.00 -1.05 0.01 0.00 -0.26 0.00 0.00 60.65 59.34 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 -0.02 0.11 -0.15 0.68 0.24 0.00 0.00 174.94 175.79 2k3r s VAL 89 N -0.80 2.81 -0.08 8.37 -7.23 -0.07 -1.62 120.40 121.78 2k3r s VAL 89 Ca 0.04 -0.74 0.04 0.00 -1.81 0.00 0.00 61.98 59.51 2k3r s VAL 89 Cb -0.08 -2.17 0.00 0.00 0.56 0.00 0.00 36.38 34.70 2k3r s VAL 89 CO 0.01 0.53 -0.21 -0.69 -0.31 0.00 0.00 175.10 174.44 2k3r s VAL 90 N 0.42 1.78 -0.02 1.32 1.01 0.14 -1.92 120.40 123.13 2k3r s VAL 90 Ca -0.12 -0.86 0.01 0.00 0.00 0.00 0.00 61.98 61.02 2k3r s VAL 90 Cb -0.16 -1.54 0.01 0.00 0.00 0.00 0.00 36.38 34.68 2k3r s VAL 90 CO 0.06 0.50 -0.05 -1.59 0.00 0.00 0.00 175.10 174.01 2k3r s LYS 91 N 0.35 0.56 -0.07 2.72 0.00 -0.94 0.16 119.74 122.52 2k3r s LYS 91 Ca -0.15 -0.15 0.04 0.00 0.00 0.00 0.00 55.97 55.71 2k3r s LYS 91 Cb -0.17 -0.57 -0.02 0.00 0.00 0.00 0.00 37.83 37.08 2k3r s LYS 91 CO 0.07 0.04 -0.19 0.00 0.00 0.00 0.00 175.35 175.26 2k3r h LEU 93 N 5.98 1.00 -0.97 0.00 3.38 -0.93 0.82 115.31 124.59 2k3r h LEU 93 Ca -0.35 -0.18 -0.08 0.00 0.09 0.00 0.00 57.88 57.36 2k3r h LEU 93 Cb 1.18 -0.26 -0.02 0.00 0.09 0.00 0.00 40.66 41.65 2k3r h LEU 93 CO 0.50 0.92 -0.06 -0.33 0.09 0.00 0.00 178.44 179.55 2k3r h GLU 94 N 1.04 0.69 -0.03 1.13 3.07 -1.90 -2.91 114.58 115.66 2k3r h GLU 94 Ca 0.24 -0.19 -0.21 0.00 -0.50 0.00 0.00 59.36 58.69 2k3r h GLU 94 Cb 0.24 -0.07 0.00 0.00 -0.84 0.00 0.00 28.75 28.07 2k3r h GLU 94 CO -0.02 0.74 -0.88 0.00 -1.40 0.00 0.00 179.01 177.46 2k3r n GLY 96 N 0.83 0.53 3.31 0.00 0.00 0.27 -5.02 105.19 105.11 2k3r n GLY 96 Ca -0.06 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.71 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 -2.39 1.92 -0.13 1.61 3.76 -1.17 -4.95 115.29 113.94 2k3r s HIS 97 Ca 0.00 -0.41 -0.04 0.00 -0.15 0.00 0.00 55.06 54.46 2k3r s HIS 97 Cb 0.00 -1.05 -0.04 0.00 1.11 0.00 0.00 32.58 32.60 2k3r s HIS 97 CO 0.00 0.23 0.03 -1.50 -0.85 0.00 0.00 174.74 172.65 2k3r s ILE 98 N -1.12 4.52 0.02 0.60 2.07 -1.26 -2.00 121.20 124.03 2k3r s ILE 98 Ca 0.08 -0.15 0.07 0.00 -1.41 0.00 0.00 60.65 59.24 2k3r s ILE 98 Cb -0.10 -2.96 -0.03 0.00 0.13 0.00 0.00 42.46 39.50 2k3r s ILE 98 CO 0.05 0.55 -0.20 -0.04 -1.91 0.00 0.00 174.94 173.38 2k3r s MET 99 N -0.35 2.09 -0.13 3.50 -1.94 0.43 -4.96 119.30 117.95 2k3r s MET 99 Ca 0.08 -0.95 -0.05 0.00 -1.71 0.00 0.00 55.69 53.05 2k3r s MET 99 Cb -0.12 -2.15 -0.04 0.00 2.01 0.00 0.00 34.83 34.53 2k3r s MET 99 CO 0.02 0.55 0.06 1.03 -0.01 0.00 0.00 175.02 176.67 2k3r s ARG 100 N -1.15 3.48 -0.33 2.03 0.52 -1.26 0.27 118.95 122.50 2k3r s ARG 100 Ca 0.13 -0.31 0.02 0.00 -0.52 0.00 0.00 55.73 55.04 2k3r s ARG 100 Cb -0.10 -3.05 0.10 0.00 0.52 0.00 0.00 34.95 32.41 2k3r s ARG 100 CO 0.03 0.56 0.08 -0.47 0.02 0.00 0.00 175.30 175.52 2k3r s TYR 101 N -0.45 2.73 0.42 -0.53 6.14 -0.64 -5.00 117.35 120.02 2k3r s TYR 101 Ca 0.10 -2.39 -0.26 0.00 0.64 0.00 0.00 57.07 55.15 2k3r s TYR 101 Cb -0.12 -2.32 -0.09 0.00 0.42 0.00 0.00 41.96 39.85 2k3r s TYR 101 CO 0.02 -0.91 1.40 -2.14 0.64 0.00 0.00 175.55 174.57 2k3r s PRO 102 N 1.20 3.86 -0.00 4.97 0.02 -1.26 -2.70 135.00 141.09 2k3r s PRO 102 Ca 0.11 2.38 0.04 0.00 0.02 0.00 0.00 61.00 63.54 2k3r s PRO 102 Cb -0.18 -2.76 -0.01 0.00 0.02 0.00 0.00 34.50 31.57 2k3r s PRO 102 CO -0.16 -0.66 -0.13 0.71 -0.33 0.00 0.00 177.00 176.44 2k3r s TYR 103 N -1.20 1.12 -0.10 6.54 2.02 0.39 -4.97 117.35 121.15 2k3r s TYR 103 Ca 0.58 -0.22 0.04 0.00 -0.37 0.00 0.00 57.07 57.10 2k3r s TYR 103 Cb -0.43 -0.71 -0.00 0.00 -0.40 0.00 0.00 41.96 40.42 2k3r s TYR 103 CO 0.56 -0.01 -0.24 0.42 -1.57 0.00 0.00 175.55 174.70 2k3r s ILE 104 N -0.35 2.06 0.00 2.71 1.01 -1.26 -2.72 121.20 122.65 2k3r s ILE 104 Ca 0.04 -1.02 0.00 0.00 0.00 0.00 0.00 60.65 59.67 2k3r s ILE 104 Cb -0.05 -1.78 0.00 0.00 0.01 0.00 0.00 42.46 40.64 2k3r s ILE 104 CO -0.00 0.56 0.00 0.29 0.00 0.00 0.00 174.94 175.79