#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 0.75 -0.53 1.64 4.39 -2.06 -2.66 114.58 116.12 2k3r h GLU 16 Ca 0.00 -0.25 -0.01 0.00 0.34 0.00 0.00 59.36 59.43 2k3r h GLU 16 Cb 0.00 -0.06 -0.02 0.00 -0.10 0.00 0.00 28.75 28.57 2k3r h GLU 16 CO 0.00 0.85 0.28 -0.09 -1.16 0.00 0.00 179.01 178.89 2k3r h ARG 17 N 0.68 0.74 -0.47 2.33 2.43 -2.04 -2.60 114.38 115.44 2k3r h ARG 17 Ca 0.11 -0.09 -0.13 0.00 -0.81 0.00 0.00 59.98 59.06 2k3r h ARG 17 Cb 0.60 -0.14 -0.01 0.00 -0.42 0.00 0.00 29.97 30.00 2k3r h ARG 17 CO 0.04 0.58 -0.22 0.97 -1.51 0.00 0.00 179.97 179.83 2k3r h ILE 18 N 0.70 1.27 -0.82 1.20 6.09 -1.91 -2.56 117.51 121.48 2k3r h ILE 18 Ca 0.18 -1.38 -0.02 0.00 -1.37 0.00 0.00 64.86 62.28 2k3r h ILE 18 Cb 0.07 1.14 -0.04 0.00 0.47 0.00 0.00 36.82 38.45 2k3r h ILE 18 CO -0.03 0.47 0.44 0.44 -3.07 0.00 0.00 178.15 176.41 2k3r h ASP 19 N 0.83 1.03 -0.49 2.19 3.32 -1.44 -0.60 116.42 121.27 2k3r h ASP 19 Ca 0.11 -0.09 -0.06 0.00 0.02 0.00 0.00 57.03 57.01 2k3r h ASP 19 Cb 0.79 -0.26 -0.02 0.00 0.22 0.00 0.00 39.33 40.06 2k3r h ASP 19 CO 0.07 0.84 0.08 0.40 -1.72 0.00 0.00 179.24 178.90 2k3r h ILE 20 N 1.15 1.25 -0.76 0.35 1.08 -1.29 -1.87 117.51 117.42 2k3r h ILE 20 Ca 0.29 -0.92 -0.05 0.00 -0.39 0.00 0.00 64.86 63.79 2k3r h ILE 20 Cb 0.04 0.90 -0.03 0.00 -3.07 0.00 0.00 36.82 34.66 2k3r h ILE 20 CO -0.04 0.33 0.27 -0.07 -0.69 0.00 0.00 178.15 177.95 2k3r h LEU 21 N 0.68 1.07 -0.38 1.44 3.38 -1.05 -0.49 115.31 119.96 2k3r h LEU 21 Ca 0.15 -0.18 0.01 0.00 0.09 0.00 0.00 57.88 57.95 2k3r h LEU 21 Cb 0.39 -0.28 -0.02 0.00 0.09 0.00 0.00 40.66 40.84 2k3r h LEU 21 CO 0.01 0.97 0.24 0.15 0.09 0.00 0.00 178.44 179.90 2k3r h PHE 22 N 1.11 0.46 -0.67 1.13 3.57 -0.75 0.21 116.94 122.00 2k3r h PHE 22 Ca 0.25 0.01 -0.00 0.00 3.53 0.00 0.00 57.97 61.76 2k3r h PHE 22 Cb 0.25 -0.15 -0.03 0.00 2.79 0.00 0.00 35.95 38.81 2k3r h PHE 22 CO 0.02 0.28 0.41 0.77 -2.23 0.00 0.00 178.31 177.56 2k3r h SER 23 N 0.49 0.80 -0.61 0.41 0.02 -0.64 -0.65 113.55 113.37 2k3r h SER 23 Ca 0.15 -0.06 -0.04 0.00 -0.84 0.00 0.00 61.79 61.00 2k3r h SER 23 Cb -0.03 -0.20 -0.03 0.00 0.14 0.00 0.00 62.40 62.28 2k3r h SER 23 CO -0.05 0.62 0.23 -0.07 -1.14 0.00 0.00 176.83 176.43 2k3r h LEU 24 N 0.91 0.85 -0.91 5.07 3.38 -0.96 -2.30 115.31 121.35 2k3r h LEU 24 Ca 0.24 -0.18 -0.06 0.00 0.09 0.00 0.00 57.88 57.97 2k3r h LEU 24 Cb -0.03 -0.22 -0.03 0.00 0.09 0.00 0.00 40.66 40.47 2k3r h LEU 24 CO -0.05 0.80 0.14 0.00 0.09 0.00 0.00 178.44 179.43 2k3r h ALA 25 N 1.09 1.11 -0.44 1.53 0.00 -0.28 -2.29 119.26 119.98 2k3r h ALA 25 Ca 0.20 -0.22 -0.08 0.00 0.00 0.00 0.00 54.91 54.81 2k3r h ALA 25 Cb 0.22 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 17.76 2k3r h ALA 25 CO -0.01 0.59 -0.05 1.49 0.00 0.00 0.00 179.25 181.27 2k3r h GLU 26 N 0.90 0.81 -0.40 0.00 4.81 -0.97 -1.42 114.58 118.31 2k3r h GLU 26 Ca 0.19 -0.28 -0.05 0.00 -0.13 0.00 0.00 59.36 59.09 2k3r h GLU 26 Cb 0.33 -0.06 -0.02 0.00 0.63 0.00 0.00 28.75 29.63 2k3r h GLU 26 CO 0.00 0.90 0.05 -0.09 -0.73 0.00 0.00 179.01 179.14 2k3r h ARG 27 N 0.65 0.67 -0.53 1.92 2.43 -1.25 -3.28 114.38 114.98 2k3r h ARG 27 Ca 0.12 -0.19 -0.07 0.00 -0.81 0.00 0.00 59.98 59.03 2k3r h ARG 27 Cb 0.57 -0.07 -0.02 0.00 -0.42 0.00 0.00 29.97 30.02 2k3r h ARG 27 CO 0.03 0.73 0.05 -0.24 -1.51 0.00 0.00 179.97 179.04 2k3r h VAL 28 N 0.51 1.24 -0.29 0.20 3.04 -1.46 -3.26 116.25 116.24 2k3r h VAL 28 Ca 0.12 -0.96 0.05 0.00 -1.01 0.00 0.00 66.70 64.89 2k3r h VAL 28 Cb 0.39 0.78 -0.08 0.00 -2.01 0.00 0.00 31.29 30.37 2k3r h VAL 28 CO 0.01 0.35 -0.50 0.15 -1.01 0.00 0.00 177.57 176.57 2k3r h PHE 29 N 0.81 -1.47 -0.24 3.17 3.57 -1.31 0.18 116.94 121.65 2k3r h PHE 29 Ca 0.16 0.07 -0.01 0.00 3.53 0.00 0.00 57.97 61.72 2k3r h PHE 29 Cb 0.41 0.68 -0.01 0.00 2.79 0.00 0.00 35.95 39.82 2k3r h PHE 29 CO 0.02 -0.49 0.10 -1.00 -2.23 0.00 0.00 178.31 174.71 2k3r h PRO 30 N -0.44 0.33 -0.30 6.41 0.13 -1.71 -3.18 132.00 133.24 2k3r h PRO 30 Ca 0.08 -0.03 -0.01 0.00 -0.87 0.00 0.00 66.00 65.17 2k3r h PRO 30 Cb 0.62 -0.07 -0.01 0.00 0.13 0.00 0.00 31.00 31.67 2k3r h PRO 30 CO -0.52 0.28 0.13 -0.92 -0.23 0.00 0.00 178.00 176.74 2k3r h TYR 31 N 0.33 0.44 -1.74 1.56 3.20 -0.80 -3.45 116.97 116.51 2k3r h TYR 31 Ca 0.09 -0.03 0.07 0.00 3.14 0.00 0.00 58.73 62.00 2k3r h TYR 31 Cb 0.07 -0.13 -0.24 0.00 1.54 0.00 0.00 36.73 37.97 2k3r h TYR 31 CO 0.00 0.42 0.17 0.45 -1.64 0.00 0.00 178.16 177.56 2k3r s SER 32 N -5.69 -0.76 0.27 -2.11 0.15 0.21 -5.05 113.70 100.72 2k3r s SER 32 Ca -0.13 1.18 -0.00 0.00 0.70 0.00 0.00 55.95 57.69 2k3r s SER 32 Cb 0.09 1.41 0.52 0.00 -1.71 0.00 0.00 66.02 66.32 2k3r s SER 32 CO 0.73 -0.18 1.81 -0.65 1.20 0.00 0.00 173.24 176.14 2k3r h PRO 33 N 6.73 0.83 -0.39 5.44 0.11 -1.79 -2.50 132.00 140.43 2k3r h PRO 33 Ca -0.27 -0.05 -0.10 0.00 0.11 0.00 0.00 66.00 65.68 2k3r h PRO 33 Cb 1.20 -0.19 -0.01 0.00 0.11 0.00 0.00 31.00 32.11 2k3r h PRO 33 CO 0.16 0.55 -0.16 0.93 -0.21 0.00 0.00 178.00 179.27 2k3r h GLU 34 N 0.85 0.80 -0.63 1.05 5.08 -1.93 0.39 114.58 120.20 2k3r h GLU 34 Ca 0.47 -0.34 -0.04 0.00 -1.00 0.00 0.00 59.36 58.44 2k3r h GLU 34 Cb 0.51 -0.03 -0.03 0.00 0.50 0.00 0.00 28.75 29.70 2k3r h GLU 34 CO -0.29 0.96 0.22 -0.07 -1.00 0.00 0.00 179.01 178.84 2k3r h LEU 35 N 0.61 0.90 -1.16 1.33 3.38 -1.88 -2.97 115.31 115.52 2k3r h LEU 35 Ca 0.09 -0.19 -0.05 0.00 0.09 0.00 0.00 57.88 57.82 2k3r h LEU 35 Cb 0.71 -0.23 -0.02 0.00 0.09 0.00 0.00 40.66 41.20 2k3r h LEU 35 CO 0.05 0.85 0.05 0.00 0.09 0.00 0.00 178.44 179.48 2k3r h ALA 36 N 1.08 1.32 -0.31 1.53 0.00 -0.94 -0.20 119.26 121.73 2k3r h ALA 36 Ca 0.21 -0.20 0.01 0.00 0.00 0.00 0.00 54.91 54.93 2k3r h ALA 36 Cb 0.25 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 17.85 2k3r h ALA 36 CO -0.01 0.47 0.19 -0.22 0.00 0.00 0.00 179.25 179.68 2k3r h LYS 37 N 0.61 0.37 -0.51 0.00 1.63 -0.22 0.64 116.57 119.09 2k3r h LYS 37 Ca 0.13 -0.02 -0.07 0.00 -0.85 0.00 0.00 60.65 59.84 2k3r h LYS 37 Cb 0.31 -0.08 -0.02 0.00 -0.60 0.00 0.00 32.23 31.84 2k3r h LYS 37 CO 0.01 0.25 0.06 0.00 -3.45 0.00 0.00 179.45 176.31 2k3r h ARG 38 N 0.38 0.87 -0.45 1.90 3.08 -0.90 -3.04 114.38 116.22 2k3r h ARG 38 Ca 0.12 -0.25 -0.03 0.00 0.07 0.00 0.00 59.98 59.89 2k3r h ARG 38 Cb -0.01 -0.09 -0.02 0.00 0.08 0.00 0.00 29.97 29.93 2k3r h ARG 38 CO -0.05 0.87 0.15 1.88 -1.07 0.00 0.00 179.97 181.75 2k3r h TYR 39 N 0.74 0.71 -0.42 3.04 -1.99 -0.50 -2.32 116.97 116.23 2k3r h TYR 39 Ca 0.15 -0.07 -0.05 0.00 2.00 0.00 0.00 58.73 60.77 2k3r h TYR 39 Cb 0.44 -0.21 -0.02 0.00 2.00 0.00 0.00 36.73 38.94 2k3r h TYR 39 CO 0.03 0.63 0.08 0.28 -0.00 0.00 0.00 178.16 179.18 2k3r h VAL 40 N 0.58 1.24 -0.47 -2.88 2.07 0.21 -1.72 116.25 115.28 2k3r h VAL 40 Ca 0.15 -0.85 -0.04 0.00 0.82 0.00 0.00 66.70 66.78 2k3r h VAL 40 Cb 0.24 0.99 -0.02 0.00 -1.52 0.00 0.00 31.29 30.98 2k3r h VAL 40 CO -0.01 0.30 0.14 -0.33 0.02 0.00 0.00 177.57 177.69 2k3r h GLU 41 N 0.54 0.69 -0.64 1.57 5.08 -1.49 0.28 114.58 120.61 2k3r h GLU 41 Ca 0.13 -0.12 -0.01 0.00 -1.00 0.00 0.00 59.36 58.36 2k3r h GLU 41 Cb 0.36 -0.12 -0.03 0.00 0.50 0.00 0.00 28.75 29.46 2k3r h GLU 41 CO 0.01 0.61 0.36 1.25 -1.00 0.00 0.00 179.01 180.23 2k3r h LEU 42 N 0.68 0.80 -0.60 1.33 5.85 -1.33 0.22 115.31 122.26 2k3r h LEU 42 Ca 0.16 -0.09 -0.06 0.00 0.84 0.00 0.00 57.88 58.72 2k3r h LEU 42 Cb 0.21 -0.20 -0.02 0.00 0.37 0.00 0.00 40.66 41.02 2k3r h LEU 42 CO -0.01 0.66 0.13 0.00 -0.34 0.00 0.00 178.44 178.88 2k3r h ALA 43 N 1.17 0.79 -0.58 1.25 0.00 0.38 0.74 119.26 123.01 2k3r h ALA 43 Ca 0.23 -0.24 -0.04 0.00 0.00 0.00 0.00 54.91 54.86 2k3r h ALA 43 Cb 0.03 -0.23 -0.03 0.00 0.00 0.00 0.00 17.79 17.57 2k3r h ALA 43 CO -0.04 0.51 0.21 -0.07 0.00 0.00 0.00 179.25 179.87 2k3r h LEU 44 N 0.88 0.82 -0.59 0.00 4.07 -0.77 0.72 115.31 120.44 2k3r h LEU 44 Ca 0.19 -0.18 -0.04 0.00 0.08 0.00 0.00 57.88 57.92 2k3r h LEU 44 Cb 0.37 -0.21 -0.03 0.00 1.08 0.00 0.00 40.66 41.88 2k3r h LEU 44 CO 0.00 0.78 0.22 0.25 -1.08 0.00 0.00 178.44 178.62 2k3r h LEU 45 N 0.80 0.82 -0.43 1.67 5.85 0.05 -0.97 115.31 123.10 2k3r h LEU 45 Ca 0.19 -0.18 -0.02 0.00 0.84 0.00 0.00 57.88 58.71 2k3r h LEU 45 Cb 0.23 -0.21 -0.02 0.00 0.37 0.00 0.00 40.66 41.03 2k3r h LEU 45 CO -0.01 0.78 0.17 0.58 -0.34 0.00 0.00 178.44 179.62 2k3r h VAL 46 N 0.82 1.20 -0.63 1.05 2.07 0.67 -3.19 116.25 118.24 2k3r h VAL 46 Ca 0.19 -0.61 -0.04 0.00 0.82 0.00 0.00 66.70 67.06 2k3r h VAL 46 Cb 0.22 0.81 -0.03 0.00 -1.52 0.00 0.00 31.29 30.77 2k3r h VAL 46 CO -0.01 0.23 0.24 -0.61 0.02 0.00 0.00 177.57 177.43 2k3r h GLN 47 N 0.55 0.96 -0.42 1.57 4.15 0.95 0.18 115.11 123.05 2k3r h GLN 47 Ca 0.14 -0.18 -0.06 0.00 0.77 0.00 0.00 58.65 59.32 2k3r h GLN 47 Cb 0.19 -0.15 -0.02 0.00 0.21 0.00 0.00 27.48 27.71 2k3r h GLN 47 CO -0.01 0.82 0.04 -0.56 -1.93 0.00 0.00 178.83 177.19 2k3r h GLN 48 N 0.89 0.71 -0.54 1.69 3.07 -1.33 -1.55 115.11 118.05 2k3r h GLN 48 Ca 0.21 -0.20 -0.05 0.00 0.09 0.00 0.00 58.65 58.70 2k3r h GLN 48 Cb 0.23 -0.08 -0.02 0.00 0.08 0.00 0.00 27.48 27.69 2k3r h GLN 48 CO -0.01 0.76 0.14 0.87 0.09 0.00 0.00 178.83 180.68 2k3r h LYS 49 N 0.55 0.86 0.00 0.06 1.57 -1.44 -1.35 116.57 116.82 2k3r h LYS 49 Ca 0.12 -0.20 0.00 0.00 -1.87 0.00 0.00 60.65 58.70 2k3r h LYS 49 Cb 0.42 -0.12 0.00 0.00 0.08 0.00 0.00 32.23 32.61 2k3r h LYS 49 CO 0.01 0.80 0.00 0.00 -0.57 0.00 0.00 179.45 179.70 2k3r n ALA 50 N -2.39 1.88 -3.55 3.86 0.00 0.59 -4.93 120.51 115.96 2k3r n ALA 50 Ca 0.02 0.02 -0.23 0.00 0.00 0.00 0.00 53.44 53.25 2k3r n ALA 50 Cb 0.22 -1.39 0.05 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 -2.06 -2.66 -5.01 0.00 4.81 -0.51 -5.00 118.16 107.73 2k3r n LYS 51 Ca 0.04 0.63 -0.32 0.00 -0.87 0.00 0.00 58.31 57.78 2k3r n LYS 51 Cb 0.28 -4.96 -0.16 0.00 0.02 0.00 0.00 35.03 30.21 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 -3.50 2.53 0.01 3.15 -7.23 -0.99 -5.06 120.40 109.31 2k3r s VAL 52 Ca 0.33 -0.85 -0.26 0.00 -1.81 0.00 0.00 61.98 59.38 2k3r s VAL 52 Cb -0.09 -2.01 -0.04 0.00 0.56 0.00 0.00 36.38 34.80 2k3r s VAL 52 CO 0.81 0.54 0.82 -0.75 -0.31 0.00 0.00 175.10 176.21 2k3r s LYS 53 N 0.33 4.52 -0.28 4.82 2.20 -1.26 -4.81 119.74 125.26 2k3r s LYS 53 Ca -0.15 1.14 0.00 0.00 -0.36 0.00 0.00 55.97 56.60 2k3r s LYS 53 Cb -0.17 -3.41 0.08 0.00 -1.51 0.00 0.00 37.83 32.82 2k3r s LYS 53 CO 0.07 0.13 0.03 0.42 -0.36 0.00 0.00 175.35 175.65 2k3r s ILE 54 N 0.45 1.29 0.42 5.43 1.09 -1.26 -5.01 121.20 123.62 2k3r s ILE 54 Ca 0.42 -1.41 0.12 0.00 -1.10 0.00 0.00 60.65 58.69 2k3r s ILE 54 Cb -0.20 -1.81 0.18 0.00 -1.06 0.00 0.00 42.46 39.57 2k3r s ILE 54 CO 0.23 -0.42 1.97 1.55 -0.10 0.00 0.00 174.94 178.17 2k3r h PRO 55 N 7.98 0.13 0.00 2.79 0.13 -2.01 -3.39 132.00 137.63 2k3r h PRO 55 Ca -0.14 -0.03 0.00 0.00 -0.87 0.00 0.00 66.00 64.97 2k3r h PRO 55 Cb 1.05 -0.02 0.00 0.00 0.13 0.00 0.00 31.00 32.16 2k3r h PRO 55 CO 0.44 0.27 -0.17 0.54 -0.23 0.00 0.00 178.00 178.86 2k3r n ARG 56 N -4.32 0.00 -0.18 0.86 1.74 -1.26 -4.58 116.66 108.92 2k3r n ARG 56 Ca -0.01 0.00 -0.08 0.00 -0.77 0.00 0.00 57.85 56.98 2k3r n ARG 56 Cb 0.24 -0.52 0.01 0.00 -1.02 0.00 0.00 32.46 31.18 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 0.77 0.00 5.56 1.57 -1.98 -1.70 116.57 120.80 2k3r h LYS 57 Ca 0.00 -0.14 -0.36 0.00 -1.87 0.00 0.00 60.65 58.28 2k3r h LYS 57 Cb 0.17 -0.13 -0.06 0.00 0.08 0.00 0.00 32.23 32.29 2k3r h LYS 57 CO 0.00 0.68 -2.25 0.91 -0.57 0.00 0.00 179.45 178.22 2k3r n TRP 58 N -4.54 0.24 -0.14 -1.35 7.02 -1.26 -4.33 117.44 113.07 2k3r n TRP 58 Ca 0.02 0.08 -0.09 0.00 -1.02 0.00 0.00 57.50 56.49 2k3r n TRP 58 Cb 0.16 -1.04 -0.00 0.00 -2.42 0.00 0.00 31.31 28.00 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 0.63 -0.02 -0.99 3.64 -1.74 -2.10 116.57 115.99 2k3r h LYS 59 Ca -0.50 -0.12 0.00 0.00 -1.27 0.00 0.00 60.65 58.77 2k3r h LYS 59 Cb 2.17 -0.10 0.00 0.00 -0.41 0.00 0.00 32.23 33.89 2k3r h LYS 59 CO 0.03 0.59 -0.08 0.54 -2.27 0.00 0.00 179.45 178.27 2k3r n ARG 60 N -4.62 1.85 -2.19 1.90 5.12 -0.64 -4.40 116.66 113.67 2k3r n ARG 60 Ca 0.00 -1.37 -0.25 0.00 -1.93 0.00 0.00 57.85 54.31 2k3r n ARG 60 Cb 0.15 -1.47 0.01 0.00 -1.16 0.00 0.00 32.46 29.99 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 0.62 3.51 -3.81 5.56 1.74 -0.80 -4.91 116.66 118.57 2k3r n ARG 61 Ca 0.15 -4.27 -0.09 0.00 -0.77 0.00 0.00 57.85 52.87 2k3r n ARG 61 Cb 0.48 -2.25 -0.06 0.00 -1.02 0.00 0.00 32.46 29.60 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 -3.58 0.09 0.04 -1.55 1.13 -1.14 -1.09 117.35 111.25 2k3r s TYR 62 Ca 0.49 -0.48 -0.20 0.00 -1.41 0.00 0.00 57.07 55.47 2k3r s TYR 62 Cb 0.41 0.04 -0.06 0.00 -1.10 0.00 0.00 41.96 41.24 2k3r s TYR 62 CO -0.04 -0.62 0.58 0.00 -2.51 0.00 0.00 175.55 172.96 2k3r h LYS 64 N 5.06 0.98 0.00 0.00 1.57 -1.98 0.10 116.57 122.30 2k3r h LYS 64 Ca -0.48 -0.19 -0.00 0.00 -1.87 0.00 0.00 60.65 58.12 2k3r h LYS 64 Cb 1.21 -0.15 0.00 0.00 0.08 0.00 0.00 32.23 33.36 2k3r h LYS 64 CO 0.66 0.83 -0.00 -0.22 -0.57 0.00 0.00 179.45 180.15 2k3r h LYS 65 N 0.92 -0.01 0.02 3.15 3.64 -2.00 -3.41 116.57 118.88 2k3r h LYS 65 Ca 0.21 0.00 -0.22 0.00 -1.27 0.00 0.00 60.65 59.37 2k3r h LYS 65 Cb 0.23 0.00 -0.03 0.00 -0.41 0.00 0.00 32.23 32.02 2k3r h LYS 65 CO -0.01 0.87 -1.07 0.00 -2.27 0.00 0.00 179.45 176.97 2k3r n HIS 67 N -3.37 -1.71 -4.18 0.00 8.25 0.34 -4.79 115.22 109.76 2k3r n HIS 67 Ca -0.02 0.71 -0.18 0.00 -0.26 0.00 0.00 57.72 57.96 2k3r n HIS 67 Cb 0.96 -4.23 -0.12 0.00 1.12 0.00 0.00 29.99 27.72 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 1.23 0.13 -1.41 0.00 -1.26 -3.48 121.76 113.70 2k3r s ALA 68 Ca 0.08 -1.05 -0.31 0.00 0.00 0.00 0.00 51.96 50.67 2k3r s ALA 68 Cb -0.03 -0.09 -0.09 0.00 0.00 0.00 0.00 23.12 22.90 2k3r s ALA 68 CO 0.54 0.15 1.56 0.12 0.00 0.00 0.00 175.76 178.13 2k3r s PHE 69 N -1.43 2.91 -0.45 0.00 2.19 -1.26 -1.35 117.98 118.59 2k3r s PHE 69 Ca -0.00 0.60 -0.08 0.00 0.33 0.00 0.00 56.93 57.78 2k3r s PHE 69 Cb -0.09 -3.89 0.11 0.00 -1.31 0.00 0.00 43.02 37.84 2k3r s PHE 69 CO 0.02 -3.35 0.30 -1.17 1.83 0.00 0.00 175.22 172.85 2k3r s LEU 70 N 1.59 5.49 -0.02 6.12 1.98 -0.25 -4.75 118.68 128.85 2k3r s LEU 70 Ca 0.70 -1.83 0.01 0.00 -2.89 0.00 0.00 54.13 50.12 2k3r s LEU 70 Cb -0.41 -1.97 0.01 0.00 0.66 0.00 0.00 46.19 44.47 2k3r s LEU 70 CO 0.31 -0.63 -0.04 -0.69 -1.89 0.00 0.00 176.35 173.41 2k3r s VAL 71 N 1.34 0.36 0.48 1.68 1.01 -1.26 -4.68 120.40 119.33 2k3r s VAL 71 Ca 0.05 -0.12 -0.24 0.00 0.00 0.00 0.00 61.98 61.67 2k3r s VAL 71 Cb -0.25 -0.36 -0.07 0.00 0.00 0.00 0.00 36.38 35.70 2k3r s VAL 71 CO -0.01 0.14 1.36 -2.84 0.00 0.00 0.00 175.10 173.76 2k3r s PRO 72 N 0.36 3.53 0.00 2.72 0.02 -1.26 -3.35 135.00 137.02 2k3r s PRO 72 Ca -0.04 2.27 0.00 0.00 0.02 0.00 0.00 61.00 63.25 2k3r s PRO 72 Cb -0.07 -2.51 0.00 0.00 0.02 0.00 0.00 34.50 31.94 2k3r s PRO 72 CO -0.00 -0.89 0.00 0.41 -0.33 0.00 0.00 177.00 176.19 2k3r n GLY 73 N 0.63 3.32 0.03 0.52 0.00 0.39 -4.92 105.19 105.17 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 -1.35 0.00 0.33 -0.61 5.41 -1.21 -4.82 119.36 117.11 2k3r n ILE 74 Ca 0.00 0.23 0.09 0.00 1.00 0.00 0.00 62.75 64.07 2k3r n ILE 74 Cb 0.00 -1.22 0.14 0.00 -0.71 0.00 0.00 39.64 37.85 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 2.88 -3.51 4.38 6.94 -1.26 -4.76 115.26 117.95 2k3r n ASN 75 Ca 0.00 -1.84 -0.15 0.00 -0.02 0.00 0.00 54.58 52.56 2k3r n ASN 75 Cb 0.00 -0.15 -0.05 0.00 -2.36 0.00 0.00 39.78 37.22 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 -1.28 -1.76 0.03 -2.53 0.00 -1.26 0.68 121.76 115.64 2k3r s ALA 76 Ca 0.27 1.18 0.03 0.00 0.00 0.00 0.00 51.96 53.44 2k3r s ALA 76 Cb 0.17 0.10 -0.02 0.00 0.00 0.00 0.00 23.12 23.37 2k3r s ALA 76 CO 0.23 -0.46 -0.10 0.50 0.00 0.00 0.00 175.76 175.93 2k3r s ARG 77 N -1.79 0.68 -0.06 0.00 3.52 0.34 0.15 118.95 121.79 2k3r s ARG 77 Ca -0.06 -0.65 0.04 0.00 -0.13 0.00 0.00 55.73 54.93 2k3r s ARG 77 Cb -0.00 -0.60 -0.00 0.00 -1.56 0.00 0.00 34.95 32.79 2k3r s ARG 77 CO 0.03 0.14 -0.19 0.54 -0.81 0.00 0.00 175.30 175.01 2k3r s VAL 78 N -0.91 1.63 -0.13 7.11 0.11 -1.26 -0.86 120.40 126.10 2k3r s VAL 78 Ca -0.03 -0.81 0.01 0.00 -2.93 0.00 0.00 61.98 58.23 2k3r s VAL 78 Cb -0.07 -1.40 -0.01 0.00 -1.53 0.00 0.00 36.38 33.36 2k3r s VAL 78 CO 0.01 0.46 -0.17 -0.60 -3.33 0.00 0.00 175.10 171.47 2k3r s ARG 79 N 0.14 3.24 -0.36 1.54 3.52 -0.16 -4.94 118.95 121.93 2k3r s ARG 79 Ca -0.08 -0.76 -0.13 0.00 -0.13 0.00 0.00 55.73 54.63 2k3r s ARG 79 Cb -0.14 -2.54 -0.00 0.00 -1.56 0.00 0.00 34.95 30.71 2k3r s ARG 79 CO 0.04 0.14 0.24 -0.51 -0.81 0.00 0.00 175.30 174.40 2k3r s LEU 80 N 0.51 4.65 0.07 -0.88 1.02 -1.26 -0.70 118.68 122.08 2k3r s LEU 80 Ca -0.11 -0.61 -0.21 0.00 0.02 0.00 0.00 54.13 53.21 2k3r s LEU 80 Cb -0.16 -2.12 -0.06 0.00 0.02 0.00 0.00 46.19 43.87 2k3r s LEU 80 CO 0.05 -0.30 0.64 -0.13 0.02 0.00 0.00 176.35 176.62 2k3r s ARG 81 N 1.68 4.34 -0.71 1.70 0.52 0.76 -5.01 118.95 122.24 2k3r s ARG 81 Ca 0.05 0.86 0.01 0.00 -0.52 0.00 0.00 55.73 56.13 2k3r s ARG 81 Cb -0.18 -3.28 0.17 0.00 0.52 0.00 0.00 34.95 32.18 2k3r s ARG 81 CO 0.10 0.52 0.52 -0.65 0.02 0.00 0.00 175.30 175.81 2k3r s GLN 82 N -0.78 2.65 0.39 3.54 -0.21 -1.26 -3.42 119.66 120.57 2k3r s GLN 82 Ca 0.32 -2.97 0.05 0.00 0.02 0.00 0.00 55.36 52.77 2k3r s GLN 82 Cb -0.20 -3.65 -0.06 0.00 1.00 0.00 0.00 33.01 30.10 2k3r s GLN 82 CO 0.21 -1.22 0.04 0.21 -2.12 0.00 0.00 175.29 172.41 2k3r s LYS 83 N -0.83 1.87 -1.41 2.91 2.20 -1.26 -4.99 119.74 118.22 2k3r s LYS 83 Ca 0.22 -2.08 -0.09 0.00 -0.36 0.00 0.00 55.97 53.66 2k3r s LYS 83 Cb -0.14 -1.21 -0.07 0.00 -1.51 0.00 0.00 37.83 34.91 2k3r s LYS 83 CO -0.09 -0.20 2.92 0.54 -0.36 0.00 0.00 175.35 178.17 2k3r n ARG 84 N -0.89 3.69 -3.67 4.03 1.74 -1.26 -4.11 116.66 116.18 2k3r n ARG 84 Ca -0.06 -2.32 -0.13 0.00 -0.77 0.00 0.00 57.85 54.57 2k3r n ARG 84 Cb 0.67 -2.69 -0.13 0.00 -1.02 0.00 0.00 32.46 29.28 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 1.42 0.15 0.37 5.56 1.75 -1.26 -5.14 119.30 122.15 2k3r s MET 85 Ca 0.67 0.73 -0.28 0.00 -1.25 0.00 0.00 55.69 55.55 2k3r s MET 85 Cb 0.20 -0.05 -0.11 0.00 2.84 0.00 0.00 34.83 37.71 2k3r s MET 85 CO -0.06 -0.27 1.43 -2.14 -0.65 0.00 0.00 175.02 173.33 2k3r s PRO 86 N 2.29 4.16 -0.25 4.11 0.02 -1.20 -4.76 135.00 139.37 2k3r s PRO 86 Ca 0.00 2.46 -0.21 0.00 0.02 0.00 0.00 61.00 63.28 2k3r s PRO 86 Cb -0.12 -2.98 0.07 0.00 0.02 0.00 0.00 34.50 31.49 2k3r s PRO 86 CO -0.08 -0.45 0.64 -1.58 -0.33 0.00 0.00 177.00 175.20 2k3r s HIS 87 N -1.13 -0.76 0.04 6.54 2.46 -1.22 -1.84 115.29 119.37 2k3r s HIS 87 Ca 0.52 1.78 0.06 0.00 0.47 0.00 0.00 55.06 57.89 2k3r s HIS 87 Cb -0.44 0.31 -0.02 0.00 -0.13 0.00 0.00 32.58 32.29 2k3r s HIS 87 CO 0.60 -0.37 -0.17 0.96 -2.47 0.00 0.00 174.74 173.28 2k3r s ILE 88 N 0.60 1.39 -0.11 0.89 -4.36 -0.38 -0.17 121.20 119.06 2k3r s ILE 88 Ca -0.02 -1.07 0.02 0.00 -0.26 0.00 0.00 60.65 59.32 2k3r s ILE 88 Cb -0.05 -1.22 -0.01 0.00 1.25 0.00 0.00 42.46 42.43 2k3r s ILE 88 CO -0.03 0.13 -0.19 0.68 0.24 0.00 0.00 174.94 175.77 2k3r s VAL 89 N -0.78 2.50 -0.08 8.37 -7.23 0.12 -0.66 120.40 122.62 2k3r s VAL 89 Ca 0.05 -0.86 0.04 0.00 -1.81 0.00 0.00 61.98 59.39 2k3r s VAL 89 Cb -0.08 -2.00 0.00 0.00 0.56 0.00 0.00 36.38 34.86 2k3r s VAL 89 CO 0.01 0.55 -0.22 -0.69 -0.31 0.00 0.00 175.10 174.44 2k3r s VAL 90 N 0.32 1.87 -0.14 1.32 1.01 0.13 -0.99 120.40 123.93 2k3r s VAL 90 Ca -0.15 -0.92 0.02 0.00 0.00 0.00 0.00 61.98 60.93 2k3r s VAL 90 Cb -0.17 -1.62 0.01 0.00 0.00 0.00 0.00 36.38 34.60 2k3r s VAL 90 CO 0.07 0.52 -0.21 -1.59 0.00 0.00 0.00 175.10 173.89 2k3r s LYS 91 N 0.30 3.06 -0.14 2.72 0.00 -0.04 0.54 119.74 126.18 2k3r s LYS 91 Ca -0.15 -0.84 -0.00 0.00 0.00 0.00 0.00 55.97 54.98 2k3r s LYS 91 Cb -0.17 -2.45 -0.01 0.00 0.00 0.00 0.00 37.83 35.20 2k3r s LYS 91 CO 0.07 0.02 -0.13 0.00 0.00 0.00 0.00 175.35 175.30 2k3r h LEU 93 N 6.84 1.10 -1.29 0.00 3.38 -0.08 0.78 115.31 126.03 2k3r h LEU 93 Ca -0.27 -0.14 -0.03 0.00 0.09 0.00 0.00 57.88 57.53 2k3r h LEU 93 Cb 1.21 -0.28 -0.02 0.00 0.09 0.00 0.00 40.66 41.65 2k3r h LEU 93 CO 0.56 0.94 0.17 -0.33 0.09 0.00 0.00 178.44 179.87 2k3r h GLU 94 N 1.19 0.66 0.12 1.13 4.39 -1.95 -0.58 114.58 119.55 2k3r h GLU 94 Ca 0.29 -0.09 -0.28 0.00 0.34 0.00 0.00 59.36 59.61 2k3r h GLU 94 Cb 0.14 -0.12 -0.00 0.00 -0.10 0.00 0.00 28.75 28.67 2k3r h GLU 94 CO -0.03 0.56 -1.32 0.00 -1.16 0.00 0.00 179.01 177.05 2k3r n GLY 96 N 1.56 0.59 3.47 0.00 0.00 0.26 -5.06 105.19 106.02 2k3r n GLY 96 Ca -0.10 -0.43 -0.30 0.00 0.00 0.00 0.00 46.02 45.19 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 -1.98 2.53 -0.20 1.61 3.76 -1.21 -4.90 115.29 114.90 2k3r s HIS 97 Ca 0.00 -0.27 -0.15 0.00 -0.15 0.00 0.00 55.06 54.49 2k3r s HIS 97 Cb 0.00 -1.38 -0.04 0.00 1.11 0.00 0.00 32.58 32.27 2k3r s HIS 97 CO 0.00 0.34 0.36 -1.50 -0.85 0.00 0.00 174.74 173.09 2k3r s ILE 98 N -1.06 5.23 -0.02 0.60 1.10 -1.26 -2.28 121.20 123.51 2k3r s ILE 98 Ca 0.17 0.64 0.03 0.00 -0.51 0.00 0.00 60.65 60.98 2k3r s ILE 98 Cb -0.11 -3.69 -0.03 0.00 0.15 0.00 0.00 42.46 38.78 2k3r s ILE 98 CO 0.08 0.28 -0.11 -0.04 -2.11 0.00 0.00 174.94 173.05 2k3r s MET 99 N 1.14 2.50 -0.15 3.50 -1.94 0.19 -4.97 119.30 119.57 2k3r s MET 99 Ca 0.18 -0.72 -0.07 0.00 -1.71 0.00 0.00 55.69 53.36 2k3r s MET 99 Cb -0.14 -2.44 -0.04 0.00 2.01 0.00 0.00 34.83 34.22 2k3r s MET 99 CO 0.07 0.61 0.10 1.03 -0.01 0.00 0.00 175.02 176.82 2k3r s ARG 100 N -1.12 3.73 -0.35 2.03 0.52 -1.26 0.17 118.95 122.67 2k3r s ARG 100 Ca 0.14 -0.24 0.03 0.00 -0.52 0.00 0.00 55.73 55.15 2k3r s ARG 100 Cb -0.11 -3.22 0.10 0.00 0.52 0.00 0.00 34.95 32.25 2k3r s ARG 100 CO 0.04 0.51 0.07 0.71 0.02 0.00 0.00 175.30 176.66 2k3r s TYR 101 N -0.28 3.36 0.46 -0.53 2.02 0.16 -5.00 117.35 117.54 2k3r s TYR 101 Ca 0.10 -2.80 -0.25 0.00 -0.37 0.00 0.00 57.07 53.75 2k3r s TYR 101 Cb -0.12 -2.70 -0.08 0.00 -0.40 0.00 0.00 41.96 38.66 2k3r s TYR 101 CO 0.01 -0.92 1.37 -2.14 -1.57 0.00 0.00 175.55 172.30 2k3r s PRO 102 N 0.93 3.65 -0.03 -1.71 0.02 -1.26 -1.25 135.00 135.35 2k3r s PRO 102 Ca 0.11 2.29 0.00 0.00 0.02 0.00 0.00 61.00 63.42 2k3r s PRO 102 Cb -0.19 -2.59 0.03 0.00 0.02 0.00 0.00 34.50 31.76 2k3r s PRO 102 CO -0.10 -0.80 -0.01 -0.47 -0.33 0.00 0.00 177.00 175.29 2k3r s TYR 103 N -1.25 0.39 -0.11 6.54 5.04 -0.77 -4.92 117.35 122.27 2k3r s TYR 103 Ca 0.62 -0.04 0.03 0.00 -2.44 0.00 0.00 57.07 55.24 2k3r s TYR 103 Cb -0.41 -0.46 -0.00 0.00 0.35 0.00 0.00 41.96 41.44 2k3r s TYR 103 CO 0.52 -0.14 -0.22 0.42 -1.34 0.00 0.00 175.55 174.79 2k3r s ILE 104 N 1.02 2.22 0.00 3.14 1.01 -1.26 -3.24 121.20 124.09 2k3r s ILE 104 Ca -0.10 -0.95 0.00 0.00 0.00 0.00 0.00 60.65 59.60 2k3r s ILE 104 Cb -0.14 -1.87 0.00 0.00 0.01 0.00 0.00 42.46 40.46 2k3r s ILE 104 CO -0.01 0.55 0.00 0.29 0.00 0.00 0.00 174.94 175.77