#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 0.88 -0.53 -1.58 4.81 -2.04 -2.89 114.58 113.24 2k3r h GLU 16 Ca 0.00 -0.28 -0.01 0.00 -0.13 0.00 0.00 59.36 58.94 2k3r h GLU 16 Cb 0.00 -0.08 -0.02 0.00 0.63 0.00 0.00 28.75 29.27 2k3r h GLU 16 CO 0.00 0.91 0.28 -0.09 -0.73 0.00 0.00 179.01 179.38 2k3r h ARG 17 N 0.81 0.74 -0.44 1.92 2.43 -2.04 -1.47 114.38 116.33 2k3r h ARG 17 Ca 0.14 -0.09 -0.12 0.00 -0.81 0.00 0.00 59.98 59.10 2k3r h ARG 17 Cb 0.56 -0.14 -0.01 0.00 -0.42 0.00 0.00 29.97 29.95 2k3r h ARG 17 CO 0.03 0.59 -0.21 0.97 -1.51 0.00 0.00 179.97 179.84 2k3r h ILE 18 N 0.71 1.27 -0.66 1.20 2.10 -1.97 -3.03 117.51 117.12 2k3r h ILE 18 Ca 0.18 -1.35 -0.03 0.00 1.08 0.00 0.00 64.86 64.75 2k3r h ILE 18 Cb 0.07 1.15 -0.03 0.00 -1.09 0.00 0.00 36.82 36.92 2k3r h ILE 18 CO -0.03 0.46 0.29 -0.78 -1.08 0.00 0.00 178.15 177.01 2k3r h ASP 19 N 0.77 0.87 -0.52 2.19 1.82 -1.16 -0.26 116.42 120.13 2k3r h ASP 19 Ca 0.11 -0.11 -0.03 0.00 -0.39 0.00 0.00 57.03 56.61 2k3r h ASP 19 Cb 0.75 -0.22 -0.02 0.00 0.68 0.00 0.00 39.33 40.52 2k3r h ASP 19 CO 0.06 0.76 0.21 0.40 -1.61 0.00 0.00 179.24 179.06 2k3r h ILE 20 N 0.94 1.22 -0.79 2.25 1.08 -1.19 -0.39 117.51 120.62 2k3r h ILE 20 Ca 0.23 -0.67 -0.04 0.00 -0.39 0.00 0.00 64.86 63.99 2k3r h ILE 20 Cb 0.14 0.68 -0.04 0.00 -3.07 0.00 0.00 36.82 34.54 2k3r h ILE 20 CO -0.02 0.25 0.36 -0.07 -0.69 0.00 0.00 178.15 177.98 2k3r h LEU 21 N 0.70 1.06 -0.39 1.44 3.38 -1.33 -0.08 115.31 120.10 2k3r h LEU 21 Ca 0.17 -0.15 0.01 0.00 0.09 0.00 0.00 57.88 58.00 2k3r h LEU 21 Cb 0.20 -0.27 -0.02 0.00 0.09 0.00 0.00 40.66 40.65 2k3r h LEU 21 CO -0.01 0.92 0.25 0.15 0.09 0.00 0.00 178.44 179.83 2k3r h PHE 22 N 1.14 0.46 -0.68 1.13 3.57 -0.55 0.32 116.94 122.33 2k3r h PHE 22 Ca 0.27 0.01 -0.00 0.00 3.53 0.00 0.00 57.97 61.78 2k3r h PHE 22 Cb 0.16 -0.15 -0.03 0.00 2.79 0.00 0.00 35.95 38.71 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 0.50 0.81 -0.64 0.41 0.02 -0.49 -1.33 113.55 112.83 2k3r h SER 23 Ca 0.15 -0.06 -0.03 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 62.27 2k3r h SER 23 CO -0.05 0.63 0.27 -0.07 -1.14 0.00 0.00 176.83 176.47 2k3r h LEU 24 N 0.92 0.87 -0.88 5.07 3.38 -0.82 -2.81 115.31 121.04 2k3r h LEU 24 Ca 0.24 -0.16 -0.05 0.00 0.09 0.00 0.00 57.88 58.00 2k3r h LEU 24 Cb -0.03 -0.23 -0.03 0.00 0.09 0.00 0.00 40.66 40.46 2k3r h LEU 24 CO -0.05 0.79 0.21 0.00 0.09 0.00 0.00 178.44 179.49 2k3r h ALA 25 N 1.11 1.09 -0.48 1.53 0.00 0.10 -2.53 119.26 120.08 2k3r h ALA 25 Ca 0.21 -0.21 -0.10 0.00 0.00 0.00 0.00 54.91 54.81 2k3r h ALA 25 Cb 0.19 -0.27 -0.02 0.00 0.00 0.00 0.00 17.79 17.69 2k3r h ALA 25 CO -0.02 0.62 -0.09 1.49 0.00 0.00 0.00 179.25 181.25 2k3r h GLU 26 N 1.00 0.91 -0.40 0.00 4.81 -1.01 -1.26 114.58 118.63 2k3r h GLU 26 Ca 0.22 -0.33 -0.04 0.00 -0.13 0.00 0.00 59.36 59.07 2k3r h GLU 26 Cb 0.28 -0.06 -0.02 0.00 0.63 0.00 0.00 28.75 29.59 2k3r h GLU 26 CO -0.01 0.98 0.07 -0.09 -0.73 0.00 0.00 179.01 179.24 2k3r h ARG 27 N 0.76 0.65 -0.53 1.92 2.43 -1.35 -3.21 114.38 115.06 2k3r h ARG 27 Ca 0.13 -0.17 -0.07 0.00 -0.81 0.00 0.00 59.98 59.05 2k3r h ARG 27 Cb 0.63 -0.08 -0.02 0.00 -0.42 0.00 0.00 29.97 30.08 2k3r h ARG 27 CO 0.04 0.70 0.03 -0.24 -1.51 0.00 0.00 179.97 178.99 2k3r h VAL 28 N 0.51 1.25 -0.29 0.20 3.04 -1.51 -3.24 116.25 116.20 2k3r h VAL 28 Ca 0.12 -1.01 0.05 0.00 -1.01 0.00 0.00 66.70 64.85 2k3r h VAL 28 Cb 0.35 0.81 -0.08 0.00 -2.01 0.00 0.00 31.29 30.37 2k3r h VAL 28 CO 0.01 0.36 -0.51 0.15 -1.01 0.00 0.00 177.57 176.57 2k3r h PHE 29 N 0.81 -1.52 -0.33 3.17 3.57 -1.23 0.32 116.94 121.74 2k3r h PHE 29 Ca 0.16 0.07 -0.02 0.00 3.53 0.00 0.00 57.97 61.71 2k3r h PHE 29 Cb 0.44 0.70 -0.02 0.00 2.79 0.00 0.00 35.95 39.87 2k3r h PHE 29 CO 0.03 -0.50 0.13 -1.00 -2.23 0.00 0.00 178.31 174.73 2k3r h PRO 30 N -0.45 0.46 -0.12 6.41 0.13 -1.69 -3.18 132.00 133.57 2k3r h PRO 30 Ca 0.08 -0.06 -0.00 0.00 -0.87 0.00 0.00 66.00 65.15 2k3r h PRO 30 Cb 0.63 -0.09 -0.01 0.00 0.13 0.00 0.00 31.00 31.66 2k3r h PRO 30 CO -0.52 0.39 0.05 -0.92 -0.23 0.00 0.00 178.00 176.77 2k3r h TYR 31 N 0.46 0.17 -1.15 1.56 3.20 -1.10 -3.45 116.97 116.67 2k3r h TYR 31 Ca 0.12 -0.01 0.13 0.00 3.14 0.00 0.00 58.73 62.11 2k3r h TYR 31 Cb 0.11 -0.05 -0.21 0.00 1.54 0.00 0.00 36.73 38.11 2k3r h TYR 31 CO 0.00 0.23 -0.05 -1.12 -1.64 0.00 0.00 178.16 175.59 2k3r s SER 32 N -5.46 -0.98 0.32 -2.11 0.01 0.97 -5.04 113.70 101.42 2k3r s SER 32 Ca -0.14 0.94 0.04 0.00 1.31 0.00 0.00 55.95 58.11 2k3r s SER 32 Cb 0.06 1.95 0.65 0.00 0.21 0.00 0.00 66.02 68.90 2k3r s SER 32 CO 0.69 -0.18 1.90 -0.65 0.41 0.00 0.00 173.24 175.40 2k3r h PRO 33 N 7.89 0.85 -0.46 12.44 0.11 -1.77 -1.65 132.00 149.42 2k3r h PRO 33 Ca -0.18 -0.05 -0.09 0.00 0.11 0.00 0.00 66.00 65.79 2k3r h PRO 33 Cb 1.14 -0.19 -0.02 0.00 0.11 0.00 0.00 31.00 32.04 2k3r h PRO 33 CO 0.11 0.57 -0.05 0.93 -0.21 0.00 0.00 178.00 179.35 2k3r h GLU 34 N 0.88 0.84 -0.67 1.05 5.08 -1.92 0.30 114.58 120.14 2k3r h GLU 34 Ca 0.41 -0.29 -0.05 0.00 -1.00 0.00 0.00 59.36 58.43 2k3r h GLU 34 Cb 0.40 -0.06 -0.03 0.00 0.50 0.00 0.00 28.75 29.56 2k3r h GLU 34 CO -0.17 0.92 0.23 -0.07 -1.00 0.00 0.00 179.01 178.92 2k3r h LEU 35 N 0.68 0.95 -1.26 1.33 3.38 -1.86 -2.76 115.31 115.77 2k3r h LEU 35 Ca 0.12 -0.19 -0.03 0.00 0.09 0.00 0.00 57.88 57.87 2k3r h LEU 35 Cb 0.57 -0.25 -0.02 0.00 0.09 0.00 0.00 40.66 41.05 2k3r h LEU 35 CO 0.03 0.89 0.15 0.00 0.09 0.00 0.00 178.44 179.61 2k3r h ALA 36 N 1.10 1.41 -0.18 1.53 0.00 -0.64 -1.58 119.26 120.90 2k3r h ALA 36 Ca 0.22 -0.15 -0.00 0.00 0.00 0.00 0.00 54.91 54.98 2k3r h ALA 36 Cb 0.26 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 17.86 2k3r h ALA 36 CO -0.01 0.44 0.11 -0.22 0.00 0.00 0.00 179.25 179.56 2k3r h LYS 37 N 0.65 0.24 -0.49 0.00 3.64 -0.14 -1.10 116.57 119.37 2k3r h LYS 37 Ca 0.15 -0.02 -0.09 0.00 -1.27 0.00 0.00 60.65 59.42 2k3r h LYS 37 Cb 0.18 -0.05 -0.02 0.00 -0.41 0.00 0.00 32.23 31.94 2k3r h LYS 37 CO -0.01 0.21 -0.06 0.00 -2.27 0.00 0.00 179.45 177.32 2k3r h ARG 38 N 0.20 0.91 -0.38 1.90 3.08 -1.19 -1.18 114.38 117.72 2k3r h ARG 38 Ca 0.06 -0.32 -0.01 0.00 0.07 0.00 0.00 59.98 59.78 2k3r h ARG 38 Cb 0.03 -0.07 -0.02 0.00 0.08 0.00 0.00 29.97 30.00 2k3r h ARG 38 CO -0.01 0.97 0.19 1.88 -1.07 0.00 0.00 179.97 181.93 2k3r h TYR 39 N 0.76 0.54 -0.40 3.04 -1.99 -1.24 -2.00 116.97 115.68 2k3r h TYR 39 Ca 0.13 -0.02 -0.05 0.00 2.00 0.00 0.00 58.73 60.79 2k3r h TYR 39 Cb 0.60 -0.17 -0.02 0.00 2.00 0.00 0.00 36.73 39.14 2k3r h TYR 39 CO 0.04 0.44 0.05 0.28 -0.00 0.00 0.00 178.16 178.98 2k3r h VAL 40 N 0.48 1.25 -0.13 -2.88 2.07 -0.67 -2.21 116.25 114.15 2k3r h VAL 40 Ca 0.13 -0.90 -0.02 0.00 0.82 0.00 0.00 66.70 66.74 2k3r h VAL 40 Cb 0.10 1.04 -0.01 0.00 -1.52 0.00 0.00 31.29 30.90 2k3r h VAL 40 CO -0.02 0.31 -0.01 -0.33 0.02 0.00 0.00 177.57 177.54 2k3r h GLU 41 N 0.52 0.19 -0.61 1.57 5.08 -0.97 1.26 114.58 121.62 2k3r h GLU 41 Ca 0.12 -0.02 -0.01 0.00 -1.00 0.00 0.00 59.36 58.44 2k3r h GLU 41 Cb 0.39 -0.04 -0.03 0.00 0.50 0.00 0.00 28.75 29.58 2k3r h GLU 41 CO 0.01 0.22 0.33 1.25 -1.00 0.00 0.00 179.01 179.82 2k3r h LEU 42 N 0.19 0.77 -0.73 1.33 5.85 -1.39 -1.96 115.31 119.37 2k3r h LEU 42 Ca 0.05 -0.10 -0.07 0.00 0.84 0.00 0.00 57.88 58.59 2k3r h LEU 42 Cb 0.15 -0.20 -0.03 0.00 0.37 0.00 0.00 40.66 40.95 2k3r h LEU 42 CO 0.00 0.65 0.14 0.00 -0.34 0.00 0.00 178.44 178.90 2k3r h ALA 43 N 1.15 0.95 -0.68 1.25 0.00 0.21 0.78 119.26 122.92 2k3r h ALA 43 Ca 0.21 -0.26 -0.04 0.00 0.00 0.00 0.00 54.91 54.82 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 0.66 0.25 -0.07 0.00 0.00 0.00 179.25 180.06 2k3r h LEU 44 N 1.05 0.95 -0.68 0.00 -0.00 -0.38 0.22 115.31 116.48 2k3r h LEU 44 Ca 0.21 -0.19 -0.03 0.00 -0.00 0.00 0.00 57.88 57.88 2k3r h LEU 44 Cb 0.40 -0.25 -0.03 0.00 -0.00 0.00 0.00 40.66 40.78 2k3r h LEU 44 CO 0.01 0.88 0.29 0.25 -0.00 0.00 0.00 178.44 179.87 2k3r h LEU 45 N 0.97 0.92 -0.49 1.67 5.85 -0.75 -1.85 115.31 121.63 2k3r h LEU 45 Ca 0.22 -0.16 -0.01 0.00 0.84 0.00 0.00 57.88 58.77 2k3r h LEU 45 Cb 0.24 -0.24 -0.02 0.00 0.37 0.00 0.00 40.66 41.01 2k3r h LEU 45 CO -0.01 0.82 0.25 0.58 -0.34 0.00 0.00 178.44 179.74 2k3r h VAL 46 N 0.95 1.18 -0.56 1.05 2.07 -0.63 -3.08 116.25 117.23 2k3r h VAL 46 Ca 0.23 -0.49 -0.02 0.00 0.82 0.00 0.00 66.70 67.23 2k3r h VAL 46 Cb 0.17 0.61 -0.03 0.00 -1.52 0.00 0.00 31.29 30.53 2k3r h VAL 46 CO -0.02 0.20 0.28 -0.61 0.02 0.00 0.00 177.57 177.43 2k3r h GLN 47 N 0.65 0.81 -0.53 1.57 4.15 0.27 0.71 115.11 122.73 2k3r h GLN 47 Ca 0.17 -0.12 -0.08 0.00 0.77 0.00 0.00 58.65 59.40 2k3r h GLN 47 Cb 0.09 -0.15 -0.02 0.00 0.21 0.00 0.00 27.48 27.61 2k3r h GLN 47 CO -0.02 0.65 0.03 -0.56 -1.93 0.00 0.00 178.83 177.00 2k3r h GLN 48 N 0.76 0.91 -0.60 1.69 3.07 -1.57 0.70 115.11 120.07 2k3r h GLN 48 Ca 0.19 -0.27 -0.04 0.00 0.09 0.00 0.00 58.65 58.62 2k3r h GLN 48 Cb 0.11 -0.09 -0.03 0.00 0.08 0.00 0.00 27.48 27.55 2k3r h GLN 48 CO -0.03 0.92 0.21 0.87 0.09 0.00 0.00 178.83 180.89 2k3r h LYS 49 N 0.79 0.92 0.00 0.06 1.57 -1.28 -1.91 116.57 116.72 2k3r h LYS 49 Ca 0.15 -0.19 0.00 0.00 -1.87 0.00 0.00 60.65 58.75 2k3r h LYS 49 Cb 0.48 -0.14 0.00 0.00 0.08 0.00 0.00 32.23 32.65 2k3r h LYS 49 CO 0.02 0.81 0.00 0.00 -0.57 0.00 0.00 179.45 179.71 2k3r n ALA 50 N -2.39 1.90 -3.88 3.86 0.00 0.24 -4.91 120.51 115.34 2k3r n ALA 50 Ca 0.03 0.01 -0.25 0.00 0.00 0.00 0.00 53.44 53.24 2k3r n ALA 50 Cb 0.19 -1.39 -0.00 0.00 0.00 0.00 0.00 19.45 18.25 2k3r n ALA 50 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 2k3r n LYS 51 N -2.01 -3.93 -4.95 0.00 4.76 0.22 -4.92 118.16 107.32 2k3r n LYS 51 Ca 0.04 0.48 -0.33 0.00 -2.87 0.00 0.00 58.31 55.64 2k3r n LYS 51 Cb 0.28 -4.81 -0.15 0.00 -1.84 0.00 0.00 35.03 28.51 2k3r n LYS 51 CO 0.00 0.00 0.00 0.14 -1.37 0.00 0.00 177.40 176.17 2k3r s VAL 52 N -3.81 2.66 -0.13 -0.18 -7.23 -1.10 -5.06 120.40 105.56 2k3r s VAL 52 Ca 0.06 -0.80 -0.15 0.00 -1.81 0.00 0.00 61.98 59.28 2k3r s VAL 52 Cb -0.03 -2.08 -0.05 0.00 0.56 0.00 0.00 36.38 34.78 2k3r s VAL 52 CO 0.86 0.54 0.35 -0.75 -0.31 0.00 0.00 175.10 175.79 2k3r s LYS 53 N 0.32 4.21 -0.25 4.82 2.20 -1.26 -4.84 119.74 124.93 2k3r s LYS 53 Ca -0.14 0.22 -0.01 0.00 -0.36 0.00 0.00 55.97 55.69 2k3r s LYS 53 Cb -0.17 -3.39 0.07 0.00 -1.51 0.00 0.00 37.83 32.83 2k3r s LYS 53 CO 0.07 0.29 0.02 0.96 -0.36 0.00 0.00 175.35 176.34 2k3r s ILE 54 N 0.26 1.07 0.35 5.43 -4.36 -1.26 -5.03 121.20 117.65 2k3r s ILE 54 Ca 0.20 -1.13 0.06 0.00 -0.26 0.00 0.00 60.65 59.52 2k3r s ILE 54 Cb -0.14 -1.57 0.30 0.00 1.25 0.00 0.00 42.46 42.30 2k3r s ILE 54 CO 0.07 -0.33 1.91 -0.65 0.24 0.00 0.00 174.94 176.18 2k3r h PRO 55 N 8.06 0.77 0.00 0.37 0.11 -2.02 -3.35 132.00 135.94 2k3r h PRO 55 Ca -0.15 -0.05 0.00 0.00 0.11 0.00 0.00 66.00 65.91 2k3r h PRO 55 Cb 1.07 -0.17 0.00 0.00 0.11 0.00 0.00 31.00 32.00 2k3r h PRO 55 CO 0.41 0.51 -0.60 0.54 -0.21 0.00 0.00 178.00 178.64 2k3r n ARG 56 N -4.51 2.40 -0.17 1.05 1.74 -1.26 -4.60 116.66 111.31 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 0.31 -0.80 0.01 0.00 -1.02 0.00 0.00 32.46 30.96 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 0.73 0.00 5.56 1.57 -1.98 -1.74 116.57 120.71 2k3r h LYS 57 Ca 0.00 -0.13 -0.37 0.00 -1.87 0.00 0.00 60.65 58.28 2k3r h LYS 57 Cb 0.36 -0.12 -0.07 0.00 0.08 0.00 0.00 32.23 32.48 2k3r h LYS 57 CO 0.00 0.65 -2.37 0.91 -0.57 0.00 0.00 179.45 178.07 2k3r n TRP 58 N -4.57 0.05 -0.19 -1.35 7.02 -1.26 -4.46 117.44 112.68 2k3r n TRP 58 Ca 0.02 0.02 -0.08 0.00 -1.02 0.00 0.00 57.50 56.43 2k3r n TRP 58 Cb 0.15 -1.01 0.02 0.00 -2.42 0.00 0.00 31.31 28.05 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 0.83 -0.02 -0.99 3.64 -1.71 -1.22 116.57 117.10 2k3r h LYS 59 Ca -0.54 -0.16 0.00 0.00 -1.27 0.00 0.00 60.65 58.68 2k3r h LYS 59 Cb 2.21 -0.13 0.00 0.00 -0.41 0.00 0.00 32.23 33.90 2k3r h LYS 59 CO 0.02 0.73 -0.15 0.54 -2.27 0.00 0.00 179.45 178.32 2k3r n ARG 60 N -4.49 1.64 -0.58 1.90 5.12 -0.66 -4.46 116.66 115.12 2k3r n ARG 60 Ca 0.03 -1.22 0.06 0.00 -1.93 0.00 0.00 57.85 54.79 2k3r n ARG 60 Cb 0.17 -1.47 0.20 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 0.39 1.54 -3.94 5.56 1.74 -0.47 -4.96 116.66 116.52 2k3r n ARG 61 Ca 0.14 -3.24 -0.09 0.00 -0.77 0.00 0.00 57.85 53.89 2k3r n ARG 61 Cb 0.46 -1.58 -0.08 0.00 -1.02 0.00 0.00 32.46 30.25 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 -3.16 0.33 0.50 -1.55 -0.85 -1.14 -0.09 117.35 111.39 2k3r s TYR 62 Ca 0.38 -0.74 -0.19 0.00 -0.52 0.00 0.00 57.07 56.00 2k3r s TYR 62 Cb 0.36 -0.12 -0.08 0.00 0.38 0.00 0.00 41.96 42.51 2k3r s TYR 62 CO -0.07 -0.60 1.02 0.00 -1.52 0.00 0.00 175.55 174.38 2k3r h LYS 64 N 1.32 0.98 0.01 0.00 1.79 -1.96 -1.57 116.57 117.14 2k3r h LYS 64 Ca -0.48 -0.20 -0.28 0.00 -2.18 0.00 0.00 60.65 57.51 2k3r h LYS 64 Cb 1.21 -0.15 -0.04 0.00 -1.58 0.00 0.00 32.23 31.67 2k3r h LYS 64 CO 0.59 0.84 -1.50 1.17 -1.08 0.00 0.00 179.45 179.47 2k3r n LYS 65 N -4.39 0.58 0.05 3.15 4.81 -1.26 -4.53 118.16 116.57 2k3r n LYS 65 Ca 0.04 0.51 -0.05 0.00 -0.87 0.00 0.00 58.31 57.94 2k3r n LYS 65 Cb 0.19 -1.71 0.14 0.00 0.02 0.00 0.00 35.03 33.68 2k3r n LYS 65 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 2k3r n HIS 67 N -3.98 0.00 -1.60 0.00 8.25 -0.59 -4.58 115.22 112.72 2k3r n HIS 67 Ca -0.02 0.00 -0.32 0.00 -0.26 0.00 0.00 57.72 57.12 2k3r n HIS 67 Cb 0.54 -0.99 0.05 0.00 1.12 0.00 0.00 29.99 30.71 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 -1.83 2.53 0.14 -1.41 0.00 -1.26 -4.36 121.76 115.57 2k3r s ALA 68 Ca 0.00 0.27 -0.31 0.00 0.00 0.00 0.00 51.96 51.92 2k3r s ALA 68 Cb 0.00 -3.24 -0.10 0.00 0.00 0.00 0.00 23.12 19.78 2k3r s ALA 68 CO 0.00 -1.31 1.76 0.12 0.00 0.00 0.00 175.76 176.33 2k3r s PHE 69 N -2.78 2.44 -0.30 0.00 2.19 -1.26 -2.81 117.98 115.47 2k3r s PHE 69 Ca 0.61 0.16 -0.04 0.00 0.33 0.00 0.00 56.93 57.99 2k3r s PHE 69 Cb -0.16 -4.13 0.03 0.00 -1.31 0.00 0.00 43.02 37.45 2k3r s PHE 69 CO 0.50 -4.51 0.04 -1.17 1.83 0.00 0.00 175.22 171.91 2k3r s LEU 70 N 2.22 3.87 -0.01 6.12 2.96 0.87 -4.77 118.68 129.93 2k3r s LEU 70 Ca 0.78 -1.00 0.02 0.00 -0.22 0.00 0.00 54.13 53.70 2k3r s LEU 70 Cb -0.46 -1.79 -0.00 0.00 0.50 0.00 0.00 46.19 44.43 2k3r s LEU 70 CO 0.34 -0.24 -0.05 -0.69 -1.32 0.00 0.00 176.35 174.39 2k3r s VAL 71 N 1.38 0.44 0.47 1.68 1.01 -1.26 -4.66 120.40 119.45 2k3r s VAL 71 Ca -0.01 -0.23 -0.24 0.00 0.00 0.00 0.00 61.98 61.50 2k3r s VAL 71 Cb -0.18 -0.37 -0.07 0.00 0.00 0.00 0.00 36.38 35.75 2k3r s VAL 71 CO 0.00 0.13 1.38 -2.84 0.00 0.00 0.00 175.10 173.77 2k3r s PRO 72 N -0.10 3.60 0.00 2.72 0.02 -1.26 -3.14 135.00 136.84 2k3r s PRO 72 Ca 0.02 2.30 0.00 0.00 0.02 0.00 0.00 61.00 63.34 2k3r s PRO 72 Cb -0.03 -2.56 0.00 0.00 0.02 0.00 0.00 34.50 31.93 2k3r s PRO 72 CO -0.00 -0.84 0.00 0.41 -0.33 0.00 0.00 177.00 176.24 2k3r n GLY 73 N 0.62 3.33 0.14 0.52 0.00 0.57 -4.94 105.19 105.43 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 -1.45 0.00 1.15 -0.61 5.41 -1.19 -4.75 119.36 117.93 2k3r n ILE 74 Ca 0.00 0.16 0.12 0.00 1.00 0.00 0.00 62.75 64.04 2k3r n ILE 74 Cb 0.00 -1.09 0.23 0.00 -0.71 0.00 0.00 39.64 38.07 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 -1.89 1.40 -3.58 4.38 2.04 -1.26 -4.80 115.26 111.55 2k3r n ASN 75 Ca 0.00 -1.12 -0.16 0.00 -0.44 0.00 0.00 54.58 52.86 2k3r n ASN 75 Cb 0.00 0.28 -0.06 0.00 -2.53 0.00 0.00 39.78 37.46 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 -2.50 -1.47 -0.01 -2.53 0.00 -1.26 -0.99 121.76 113.00 2k3r s ALA 76 Ca 0.22 0.94 0.04 0.00 0.00 0.00 0.00 51.96 53.16 2k3r s ALA 76 Cb 0.19 0.11 -0.01 0.00 0.00 0.00 0.00 23.12 23.41 2k3r s ALA 76 CO 0.55 -0.38 -0.13 0.50 0.00 0.00 0.00 175.76 176.30 2k3r s ARG 77 N -1.53 1.04 -0.10 0.00 3.52 -0.62 0.21 118.95 121.47 2k3r s ARG 77 Ca -0.10 -0.45 0.03 0.00 -0.13 0.00 0.00 55.73 55.08 2k3r s ARG 77 Cb -0.01 -1.00 0.00 0.00 -1.56 0.00 0.00 34.95 32.38 2k3r s ARG 77 CO 0.06 0.27 -0.21 0.54 -0.81 0.00 0.00 175.30 175.14 2k3r s VAL 78 N -0.28 1.90 -0.14 7.11 0.11 -1.26 -2.62 120.40 125.21 2k3r s VAL 78 Ca 0.05 -0.91 -0.07 0.00 -2.93 0.00 0.00 61.98 58.11 2k3r s VAL 78 Cb -0.05 -1.66 -0.04 0.00 -1.53 0.00 0.00 36.38 33.10 2k3r s VAL 78 CO -0.00 0.52 0.09 -0.13 -3.33 0.00 0.00 175.10 172.25 2k3r s ARG 79 N 0.51 3.63 -0.21 1.54 0.52 -1.01 -4.95 118.95 118.97 2k3r s ARG 79 Ca -0.15 -0.25 -0.05 0.00 -0.52 0.00 0.00 55.73 54.75 2k3r s ARG 79 Cb -0.17 -3.17 -0.02 0.00 0.52 0.00 0.00 34.95 32.11 2k3r s ARG 79 CO 0.06 0.55 0.01 -0.51 0.02 0.00 0.00 175.30 175.43 2k3r s LEU 80 N -0.41 3.26 -0.09 2.53 1.02 -1.26 -1.76 118.68 121.97 2k3r s LEU 80 Ca 0.10 -0.22 -0.01 0.00 0.02 0.00 0.00 54.13 54.02 2k3r s LEU 80 Cb -0.12 -1.84 -0.03 0.00 0.02 0.00 0.00 46.19 44.22 2k3r s LEU 80 CO 0.02 0.03 -0.03 -0.13 0.02 0.00 0.00 176.35 176.26 2k3r s ARG 81 N 1.19 3.02 -0.30 1.70 0.52 -0.63 -5.04 118.95 119.40 2k3r s ARG 81 Ca 0.03 -0.47 -0.04 0.00 -0.52 0.00 0.00 55.73 54.73 2k3r s ARG 81 Cb -0.14 -2.75 0.04 0.00 0.52 0.00 0.00 34.95 32.61 2k3r s ARG 81 CO 0.01 0.62 0.03 -0.65 0.02 0.00 0.00 175.30 175.33 2k3r s GLN 82 N -0.66 2.67 0.27 3.54 -1.52 -1.26 -3.47 119.66 119.23 2k3r s GLN 82 Ca 0.10 -1.12 0.02 0.00 -1.95 0.00 0.00 55.36 52.41 2k3r s GLN 82 Cb -0.12 -3.26 -0.05 0.00 -0.22 0.00 0.00 33.01 29.36 2k3r s GLN 82 CO 0.02 -0.56 0.08 0.15 -0.25 0.00 0.00 175.29 174.73 2k3r s LYS 83 N 1.35 1.47 -1.21 2.91 -0.14 -1.26 -5.00 119.74 117.86 2k3r s LYS 83 Ca -0.02 -1.80 -0.08 0.00 -1.36 0.00 0.00 55.97 52.71 2k3r s LYS 83 Cb -0.19 -0.43 -0.07 0.00 -1.68 0.00 0.00 37.83 35.46 2k3r s LYS 83 CO 0.00 -0.26 2.96 0.54 -0.76 0.00 0.00 175.35 177.84 2k3r n ARG 84 N -0.52 3.51 -3.46 1.68 1.74 -1.26 -4.02 116.66 114.34 2k3r n ARG 84 Ca -0.01 -2.24 -0.12 0.00 -0.77 0.00 0.00 57.85 54.70 2k3r n ARG 84 Cb 0.66 -2.59 -0.10 0.00 -1.02 0.00 0.00 32.46 29.41 2k3r n ARG 84 CO 0.00 0.00 0.00 -1.64 -1.52 0.00 0.00 177.63 174.47 2k3r s MET 85 N 1.09 0.27 0.36 5.56 -1.94 -1.26 -5.14 119.30 118.25 2k3r s MET 85 Ca 0.66 0.50 -0.28 0.00 -1.71 0.00 0.00 55.69 54.85 2k3r s MET 85 Cb 0.22 -0.59 -0.11 0.00 2.01 0.00 0.00 34.83 36.36 2k3r s MET 85 CO -0.07 -0.57 1.45 -2.14 -0.01 0.00 0.00 175.02 173.68 2k3r s PRO 86 N 2.47 4.16 -0.09 2.03 0.02 -1.18 -4.89 135.00 137.52 2k3r s PRO 86 Ca 0.08 2.50 -0.10 0.00 0.02 0.00 0.00 61.00 63.50 2k3r s PRO 86 Cb -0.15 -2.99 0.03 0.00 0.02 0.00 0.00 34.50 31.40 2k3r s PRO 86 CO -0.14 -0.46 0.27 -1.01 -0.33 0.00 0.00 177.00 175.34 2k3r s HIS 87 N -1.09 -0.27 0.03 6.54 3.76 -1.23 -1.46 115.29 121.57 2k3r s HIS 87 Ca 0.52 0.64 0.05 0.00 -0.15 0.00 0.00 55.06 56.12 2k3r s HIS 87 Cb -0.45 0.09 -0.02 0.00 1.11 0.00 0.00 32.58 33.31 2k3r s HIS 87 CO 0.61 -0.18 -0.14 0.96 -0.85 0.00 0.00 174.74 175.14 2k3r s ILE 88 N -0.10 1.06 -0.11 0.60 -4.36 -0.64 -1.61 121.20 116.05 2k3r s ILE 88 Ca -0.02 -0.93 0.03 0.00 -0.26 0.00 0.00 60.65 59.47 2k3r s ILE 88 Cb -0.03 -0.96 -0.00 0.00 1.25 0.00 0.00 42.46 42.72 2k3r s ILE 88 CO 0.01 0.03 -0.21 0.68 0.24 0.00 0.00 174.94 175.69 2k3r s VAL 89 N -0.78 2.32 -0.07 8.37 -7.23 -0.72 -0.68 120.40 121.61 2k3r s VAL 89 Ca 0.02 -0.92 0.03 0.00 -1.81 0.00 0.00 61.98 59.30 2k3r s VAL 89 Cb -0.07 -1.91 0.00 0.00 0.56 0.00 0.00 36.38 34.96 2k3r s VAL 89 CO 0.01 0.55 -0.18 -0.69 -0.31 0.00 0.00 175.10 174.48 2k3r s VAL 90 N 0.35 1.54 0.00 1.32 1.01 0.77 -2.41 120.40 122.97 2k3r s VAL 90 Ca -0.17 -0.73 0.01 0.00 0.00 0.00 0.00 61.98 61.09 2k3r s VAL 90 Cb -0.17 -1.35 -0.00 0.00 0.00 0.00 0.00 36.38 34.86 2k3r s VAL 90 CO 0.08 0.44 -0.02 -1.59 0.00 0.00 0.00 175.10 174.01 2k3r s LYS 91 N 0.38 0.18 0.26 2.72 0.00 -1.08 0.94 119.74 123.14 2k3r s LYS 91 Ca -0.13 -0.11 -0.07 0.00 0.00 0.00 0.00 55.97 55.66 2k3r s LYS 91 Cb -0.15 -0.15 -0.06 0.00 0.00 0.00 0.00 37.83 37.47 2k3r s LYS 91 CO 0.05 0.04 0.54 0.00 0.00 0.00 0.00 175.35 175.98 2k3r h LEU 93 N 2.09 1.06 -0.19 0.00 3.38 -1.42 0.17 115.31 120.40 2k3r h LEU 93 Ca -0.47 -0.14 -0.00 0.00 0.09 0.00 0.00 57.88 57.36 2k3r h LEU 93 Cb 1.18 -0.27 -0.01 0.00 0.09 0.00 0.00 40.66 41.65 2k3r h LEU 93 CO 0.68 0.90 0.12 -0.33 0.09 0.00 0.00 178.44 179.90 2k3r h GLU 94 N 1.15 0.26 0.04 1.13 5.08 -1.91 -3.21 114.58 117.12 2k3r h GLU 94 Ca 0.28 -0.02 -0.28 0.00 -1.00 0.00 0.00 59.36 58.34 2k3r h GLU 94 Cb 0.13 -0.05 -0.03 0.00 0.50 0.00 0.00 28.75 29.29 2k3r h GLU 94 CO -0.03 0.20 -1.48 0.00 -1.00 0.00 0.00 179.01 176.69 2k3r n GLY 96 N 1.55 0.46 3.43 0.00 0.00 0.58 -5.05 105.19 106.16 2k3r n GLY 96 Ca -0.13 -0.60 -0.30 0.00 0.00 0.00 0.00 46.02 45.00 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 2.43 -0.18 1.61 3.76 -1.22 -4.96 115.29 114.73 2k3r s HIS 97 Ca 0.00 -0.32 -0.05 0.00 -0.15 0.00 0.00 55.06 54.54 2k3r s HIS 97 Cb 0.00 -1.35 -0.03 0.00 1.11 0.00 0.00 32.58 32.32 2k3r s HIS 97 CO 0.00 0.30 -0.00 -1.50 -0.85 0.00 0.00 174.74 172.68 2k3r s ILE 98 N -1.01 4.02 -0.14 0.60 1.10 -1.26 -2.99 121.20 121.52 2k3r s ILE 98 Ca 0.15 -0.30 -0.01 0.00 -0.51 0.00 0.00 60.65 59.99 2k3r s ILE 98 Cb -0.10 -2.80 -0.01 0.00 0.15 0.00 0.00 42.46 39.69 2k3r s ILE 98 CO 0.06 0.45 -0.12 -0.32 -2.11 0.00 0.00 174.94 172.90 2k3r s MET 99 N 0.73 3.38 0.05 3.50 -2.45 0.27 -4.97 119.30 119.81 2k3r s MET 99 Ca -0.00 -0.68 -0.20 0.00 -1.25 0.00 0.00 55.69 53.56 2k3r s MET 99 Cb -0.14 -2.68 -0.06 0.00 1.25 0.00 0.00 34.83 33.19 2k3r s MET 99 CO 0.02 0.15 0.60 1.03 1.05 0.00 0.00 175.02 177.87 2k3r s ARG 100 N 0.51 4.28 -0.33 4.11 0.52 -1.26 -0.16 118.95 126.61 2k3r s ARG 100 Ca -0.08 0.78 0.02 0.00 -0.52 0.00 0.00 55.73 55.93 2k3r s ARG 100 Cb -0.16 -3.28 0.10 0.00 0.52 0.00 0.00 34.95 32.14 2k3r s ARG 100 CO 0.04 0.54 0.07 -0.47 0.02 0.00 0.00 175.30 175.50 2k3r s TYR 101 N -0.78 2.95 0.48 -0.53 5.04 0.15 -4.94 117.35 119.71 2k3r s TYR 101 Ca 0.30 -2.52 -0.24 0.00 -2.44 0.00 0.00 57.07 52.17 2k3r s TYR 101 Cb -0.19 -2.45 -0.07 0.00 0.35 0.00 0.00 41.96 39.60 2k3r s TYR 101 CO 0.19 -0.92 1.37 -2.14 -1.34 0.00 0.00 175.55 172.71 2k3r s PRO 102 N 1.14 3.54 0.02 4.97 0.02 -1.26 -1.62 135.00 141.81 2k3r s PRO 102 Ca 0.11 2.28 -0.03 0.00 0.02 0.00 0.00 61.00 63.38 2k3r s PRO 102 Cb -0.19 -2.51 -0.01 0.00 0.02 0.00 0.00 34.50 31.81 2k3r s PRO 102 CO -0.14 -0.89 0.03 -0.47 -0.33 0.00 0.00 177.00 175.20 2k3r s TYR 103 N -1.27 0.22 -0.08 6.54 5.04 -0.54 -4.92 117.35 122.34 2k3r s TYR 103 Ca 0.64 -0.46 0.03 0.00 -2.44 0.00 0.00 57.07 54.84 2k3r s TYR 103 Cb -0.41 -0.16 0.00 0.00 0.35 0.00 0.00 41.96 41.74 2k3r s TYR 103 CO 0.51 -0.25 -0.19 0.42 -1.34 0.00 0.00 175.55 174.69 2k3r s ILE 104 N -1.76 1.70 -0.11 3.14 1.01 -1.26 -3.11 121.20 120.80 2k3r s ILE 104 Ca -0.13 -0.81 0.00 0.00 0.00 0.00 0.00 60.65 59.71 2k3r s ILE 104 Cb -0.07 -1.48 0.00 0.00 0.01 0.00 0.00 42.46 40.92 2k3r s ILE 104 CO -0.01 0.48 0.03 0.29 0.00 0.00 0.00 174.94 175.72