#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 0.40 -0.61 1.97 5.08 -2.06 -3.14 114.58 116.22 2k3r h GLU 16 Ca 0.00 -0.13 0.00 0.00 -1.00 0.00 0.00 59.36 58.24 2k3r h GLU 16 Cb 0.00 -0.04 -0.03 0.00 0.50 0.00 0.00 28.75 29.18 2k3r h GLU 16 CO 0.00 0.58 0.39 -0.09 -1.00 0.00 0.00 179.01 178.89 2k3r h ARG 17 N 0.37 0.81 -0.54 2.33 2.43 -2.03 0.00 114.38 117.75 2k3r h ARG 17 Ca 0.06 -0.06 -0.03 0.00 -0.81 0.00 0.00 59.98 59.14 2k3r h ARG 17 Cb 0.54 -0.18 -0.02 0.00 -0.42 0.00 0.00 29.97 29.89 2k3r h ARG 17 CO 0.04 0.55 0.21 0.82 -1.51 0.00 0.00 179.97 180.08 2k3r h ILE 18 N 0.82 1.22 -0.79 1.20 2.04 -1.93 -2.51 117.51 117.57 2k3r h ILE 18 Ca 0.22 -0.70 -0.04 0.00 1.00 0.00 0.00 64.86 65.35 2k3r h ILE 18 Cb -0.07 0.66 -0.04 0.00 -0.74 0.00 0.00 36.82 36.64 2k3r h ILE 18 CO -0.05 0.27 0.35 -0.78 0.00 0.00 0.00 178.15 177.95 2k3r h ASP 19 N 0.74 1.06 -0.43 1.72 1.82 -1.04 0.22 116.42 120.51 2k3r h ASP 19 Ca 0.18 -0.14 -0.05 0.00 -0.39 0.00 0.00 57.03 56.63 2k3r h ASP 19 Cb 0.21 -0.27 -0.02 0.00 0.68 0.00 0.00 39.33 39.93 2k3r h ASP 19 CO -0.01 0.91 0.08 0.40 -1.61 0.00 0.00 179.24 179.01 2k3r h ILE 20 N 1.14 1.24 -0.80 2.25 1.08 -1.12 -1.48 117.51 119.82 2k3r h ILE 20 Ca 0.27 -0.86 -0.03 0.00 -0.39 0.00 0.00 64.86 63.85 2k3r h ILE 20 Cb 0.15 0.97 -0.04 0.00 -3.07 0.00 0.00 36.82 34.84 2k3r h ILE 20 CO -0.03 0.30 0.37 -0.07 -0.69 0.00 0.00 178.15 178.03 2k3r h LEU 21 N 0.56 1.05 -0.39 1.44 3.38 -1.09 -1.26 115.31 119.01 2k3r h LEU 21 Ca 0.13 -0.14 0.01 0.00 0.09 0.00 0.00 57.88 57.97 2k3r h LEU 21 Cb 0.36 -0.27 -0.02 0.00 0.09 0.00 0.00 40.66 40.82 2k3r h LEU 21 CO 0.01 0.90 0.26 0.15 0.09 0.00 0.00 178.44 179.84 2k3r h PHE 22 N 1.14 0.49 -0.53 1.13 3.57 -0.27 0.21 116.94 122.67 2k3r h PHE 22 Ca 0.27 0.01 -0.01 0.00 3.53 0.00 0.00 57.97 61.78 2k3r h PHE 22 Cb 0.13 -0.16 -0.03 0.00 2.79 0.00 0.00 35.95 38.69 2k3r h PHE 22 CO 0.01 0.30 0.29 1.03 -2.23 0.00 0.00 178.31 177.72 2k3r h SER 23 N 0.52 0.66 -0.70 0.41 0.87 -0.86 -0.53 113.55 113.93 2k3r h SER 23 Ca 0.14 -0.09 -0.04 0.00 -1.23 0.00 0.00 61.79 60.58 2k3r h SER 23 Cb -0.05 -0.17 -0.03 0.00 -0.44 0.00 0.00 62.40 61.71 2k3r h SER 23 CO -0.04 0.56 0.29 -0.07 -0.53 0.00 0.00 176.83 177.05 2k3r h LEU 24 N 0.71 0.95 -1.13 2.23 3.38 -1.07 -1.85 115.31 118.54 2k3r h LEU 24 Ca 0.19 -0.16 -0.03 0.00 0.09 0.00 0.00 57.88 57.96 2k3r h LEU 24 Cb 0.04 -0.25 -0.03 0.00 0.09 0.00 0.00 40.66 40.52 2k3r h LEU 24 CO -0.03 0.85 0.24 0.00 0.09 0.00 0.00 178.44 179.60 2k3r h ALA 25 N 1.14 1.31 -0.44 1.53 0.00 -0.34 -2.53 119.26 119.93 2k3r h ALA 25 Ca 0.23 -0.15 -0.06 0.00 0.00 0.00 0.00 54.91 54.94 2k3r h ALA 25 Cb 0.19 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 17.72 2k3r h ALA 25 CO -0.02 0.52 0.05 1.49 0.00 0.00 0.00 179.25 181.28 2k3r h GLU 26 N 0.85 0.74 -0.38 0.00 4.81 -0.30 -1.17 114.58 119.13 2k3r h GLU 26 Ca 0.20 -0.21 -0.06 0.00 -0.13 0.00 0.00 59.36 59.16 2k3r h GLU 26 Cb 0.16 -0.08 -0.01 0.00 0.63 0.00 0.00 28.75 29.44 2k3r h GLU 26 CO -0.02 0.78 0.01 -0.09 -0.73 0.00 0.00 179.01 178.95 2k3r h ARG 27 N 0.59 0.67 -0.30 1.92 2.43 -1.21 -3.16 114.38 115.31 2k3r h ARG 27 Ca 0.13 -0.21 -0.06 0.00 -0.81 0.00 0.00 59.98 59.03 2k3r h ARG 27 Cb 0.41 -0.06 -0.02 0.00 -0.42 0.00 0.00 29.97 29.89 2k3r h ARG 27 CO 0.01 0.77 -0.06 -0.24 -1.51 0.00 0.00 179.97 178.94 2k3r h VAL 28 N 0.50 1.21 0.23 0.20 3.04 -1.47 -3.27 116.25 116.69 2k3r h VAL 28 Ca 0.11 -0.87 0.01 0.00 -1.01 0.00 0.00 66.70 64.93 2k3r h VAL 28 Cb 0.46 1.05 -0.04 0.00 -2.01 0.00 0.00 31.29 30.75 2k3r h VAL 28 CO 0.02 0.29 -0.46 0.15 -1.01 0.00 0.00 177.57 176.56 2k3r h PHE 29 N 0.46 -1.28 -0.11 3.17 3.57 -1.17 0.27 116.94 121.84 2k3r h PHE 29 Ca 0.09 0.03 -0.03 0.00 3.53 0.00 0.00 57.97 61.59 2k3r h PHE 29 Cb 0.40 0.53 -0.01 0.00 2.79 0.00 0.00 35.95 39.66 2k3r h PHE 29 CO 0.01 -0.57 -0.05 -1.00 -2.23 0.00 0.00 178.31 174.47 2k3r h PRO 30 N -0.77 0.16 -0.27 6.41 0.13 -1.70 -3.22 132.00 132.74 2k3r h PRO 30 Ca -0.01 -0.02 -0.01 0.00 -0.87 0.00 0.00 66.00 65.09 2k3r h PRO 30 Cb 0.74 -0.03 -0.01 0.00 0.13 0.00 0.00 31.00 31.83 2k3r h PRO 30 CO -0.20 0.23 0.13 -0.92 -0.23 0.00 0.00 178.00 177.01 2k3r h TYR 31 N 0.16 0.40 -1.25 1.56 3.20 -1.29 -3.44 116.97 116.31 2k3r h TYR 31 Ca 0.04 -0.02 0.12 0.00 3.14 0.00 0.00 58.73 62.01 2k3r h TYR 31 Cb 0.21 -0.12 -0.21 0.00 1.54 0.00 0.00 36.73 38.14 2k3r h TYR 31 CO 0.00 0.38 -0.08 -1.12 -1.64 0.00 0.00 178.16 175.70 2k3r s SER 32 N -5.65 -1.05 0.29 -2.11 0.01 0.83 -5.05 113.70 100.97 2k3r s SER 32 Ca -0.13 1.03 0.02 0.00 1.31 0.00 0.00 55.95 58.17 2k3r s SER 32 Cb 0.08 2.03 0.59 0.00 0.21 0.00 0.00 66.02 68.93 2k3r s SER 32 CO 0.72 -0.20 1.82 -0.65 0.41 0.00 0.00 173.24 175.35 2k3r h PRO 33 N 7.91 0.92 -0.42 12.44 0.11 -1.76 -1.80 132.00 149.40 2k3r h PRO 33 Ca -0.19 -0.06 -0.09 0.00 0.11 0.00 0.00 66.00 65.77 2k3r h PRO 33 Cb 1.13 -0.21 -0.01 0.00 0.11 0.00 0.00 31.00 32.02 2k3r h PRO 33 CO 0.13 0.61 -0.10 1.49 -0.21 0.00 0.00 178.00 179.92 2k3r h GLU 34 N 0.95 0.81 -0.64 1.05 4.81 -1.92 0.22 114.58 119.87 2k3r h GLU 34 Ca 0.52 -0.31 -0.04 0.00 -0.13 0.00 0.00 59.36 59.39 2k3r h GLU 34 Cb 0.57 -0.05 -0.03 0.00 0.63 0.00 0.00 28.75 29.88 2k3r h GLU 34 CO -0.29 0.93 0.23 -0.07 -0.73 0.00 0.00 179.01 179.08 2k3r h LEU 35 N 0.63 0.90 -1.14 1.64 3.38 -1.83 -3.06 115.31 115.84 2k3r h LEU 35 Ca 0.11 -0.19 -0.05 0.00 0.09 0.00 0.00 57.88 57.84 2k3r h LEU 35 Cb 0.63 -0.24 -0.02 0.00 0.09 0.00 0.00 40.66 41.12 2k3r h LEU 35 CO 0.04 0.85 0.08 0.00 0.09 0.00 0.00 178.44 179.50 2k3r h ALA 36 N 1.09 1.31 -0.46 1.53 0.00 -0.52 -1.04 119.26 121.16 2k3r h ALA 36 Ca 0.21 -0.19 0.01 0.00 0.00 0.00 0.00 54.91 54.94 2k3r h ALA 36 Cb 0.25 -0.19 -0.03 0.00 0.00 0.00 0.00 17.79 17.83 2k3r h ALA 36 CO -0.01 0.48 0.29 -0.22 0.00 0.00 0.00 179.25 179.79 2k3r h LYS 37 N 0.66 0.57 -0.52 0.00 3.11 -0.50 0.56 116.57 120.45 2k3r h LYS 37 Ca 0.15 -0.03 -0.04 0.00 -2.81 0.00 0.00 60.65 57.92 2k3r h LYS 37 Cb 0.29 -0.13 -0.02 0.00 -1.00 0.00 0.00 32.23 31.37 2k3r h LYS 37 CO 0.00 0.38 0.19 0.00 -2.81 0.00 0.00 179.45 177.20 2k3r h ARG 38 N 0.58 0.80 -0.56 1.90 3.08 -1.13 -2.02 114.38 117.03 2k3r h ARG 38 Ca 0.17 -0.16 -0.04 0.00 0.07 0.00 0.00 59.98 60.02 2k3r h ARG 38 Cb -0.03 -0.12 -0.02 0.00 0.08 0.00 0.00 29.97 29.87 2k3r h ARG 38 CO -0.06 0.72 0.18 1.88 -1.07 0.00 0.00 179.97 181.63 2k3r h TYR 39 N 0.71 0.89 -0.48 3.04 0.05 -0.16 -2.78 116.97 118.25 2k3r h TYR 39 Ca 0.17 -0.09 -0.04 0.00 0.05 0.00 0.00 58.73 58.83 2k3r h TYR 39 Cb 0.24 -0.26 -0.02 0.00 1.01 0.00 0.00 36.73 37.70 2k3r h TYR 39 CO 0.01 0.75 0.15 0.28 -1.05 0.00 0.00 178.16 178.30 2k3r h VAL 40 N 0.78 1.23 -0.63 -2.88 2.07 0.19 -2.34 116.25 114.66 2k3r h VAL 40 Ca 0.18 -0.75 0.02 0.00 0.82 0.00 0.00 66.70 66.97 2k3r h VAL 40 Cb 0.27 0.81 -0.03 0.00 -1.52 0.00 0.00 31.29 30.81 2k3r h VAL 40 CO -0.01 0.27 0.41 -0.08 0.02 0.00 0.00 177.57 178.19 2k3r h GLU 41 N 0.64 0.76 -0.54 1.57 4.57 -1.27 0.39 114.58 120.71 2k3r h GLU 41 Ca 0.16 -0.05 -0.01 0.00 -1.18 0.00 0.00 59.36 58.28 2k3r h GLU 41 Cb 0.27 -0.17 -0.03 0.00 -0.16 0.00 0.00 28.75 28.66 2k3r h GLU 41 CO -0.01 0.50 0.28 1.25 -1.18 0.00 0.00 179.01 179.86 2k3r h LEU 42 N 0.78 0.68 -0.45 1.64 5.85 -1.48 0.25 115.31 122.59 2k3r h LEU 42 Ca 0.24 -0.10 -0.08 0.00 0.84 0.00 0.00 57.88 58.78 2k3r h LEU 42 Cb 0.01 -0.17 -0.02 0.00 0.37 0.00 0.00 40.66 40.85 2k3r h LEU 42 CO -0.06 0.59 -0.01 0.00 -0.34 0.00 0.00 178.44 178.62 2k3r h ALA 43 N 1.12 0.61 -0.67 1.25 0.00 0.16 -0.71 119.26 121.02 2k3r h ALA 43 Ca 0.19 -0.28 -0.06 0.00 0.00 0.00 0.00 54.91 54.76 2k3r h ALA 43 Cb 0.07 -0.16 -0.03 0.00 0.00 0.00 0.00 17.79 17.67 2k3r h ALA 43 CO -0.03 0.41 0.20 -0.07 0.00 0.00 0.00 179.25 179.77 2k3r h LEU 44 N 0.65 0.98 -0.74 0.00 4.07 -0.52 -0.99 115.31 118.76 2k3r h LEU 44 Ca 0.13 -0.21 -0.04 0.00 0.08 0.00 0.00 57.88 57.84 2k3r h LEU 44 Cb 0.52 -0.26 -0.03 0.00 1.08 0.00 0.00 40.66 41.97 2k3r h LEU 44 CO 0.03 0.93 0.32 0.25 -1.08 0.00 0.00 178.44 178.89 2k3r h LEU 45 N 0.98 1.01 -0.54 1.67 5.85 -0.73 -2.35 115.31 121.19 2k3r h LEU 45 Ca 0.21 -0.16 -0.01 0.00 0.84 0.00 0.00 57.88 58.77 2k3r h LEU 45 Cb 0.31 -0.26 -0.03 0.00 0.37 0.00 0.00 40.66 41.05 2k3r h LEU 45 CO -0.01 0.89 0.30 0.58 -0.34 0.00 0.00 178.44 179.87 2k3r h VAL 46 N 1.06 1.18 -0.43 1.05 2.07 -0.98 -1.65 116.25 118.54 2k3r h VAL 46 Ca 0.25 -0.44 -0.00 0.00 0.82 0.00 0.00 66.70 67.33 2k3r h VAL 46 Cb 0.18 0.48 -0.02 0.00 -1.52 0.00 0.00 31.29 30.41 2k3r h VAL 46 CO -0.02 0.19 0.26 -0.61 0.02 0.00 0.00 177.57 177.40 2k3r h GLN 47 N 0.73 0.59 -0.51 1.57 4.15 -0.77 0.16 115.11 121.03 2k3r h GLN 47 Ca 0.19 -0.05 -0.09 0.00 0.77 0.00 0.00 58.65 59.47 2k3r h GLN 47 Cb 0.03 -0.12 -0.02 0.00 0.21 0.00 0.00 27.48 27.58 2k3r h GLN 47 CO -0.03 0.44 -0.03 -0.56 -1.93 0.00 0.00 178.83 176.71 2k3r h GLN 48 N 0.57 0.92 -0.58 1.69 3.07 -1.32 -0.84 115.11 118.62 2k3r h GLN 48 Ca 0.16 -0.31 -0.05 0.00 0.09 0.00 0.00 58.65 58.54 2k3r h GLN 48 Cb 0.00 -0.07 -0.02 0.00 0.08 0.00 0.00 27.48 27.46 2k3r h GLN 48 CO -0.03 0.96 0.18 0.87 0.09 0.00 0.00 178.83 180.90 2k3r h LYS 49 N 0.78 0.91 0.00 0.06 1.79 -0.95 -0.20 116.57 118.96 2k3r h LYS 49 Ca 0.14 -0.19 0.00 0.00 -2.18 0.00 0.00 60.65 58.42 2k3r h LYS 49 Cb 0.57 -0.13 0.00 0.00 -1.58 0.00 0.00 32.23 31.09 2k3r h LYS 49 CO 0.03 0.81 0.00 0.00 -1.08 0.00 0.00 179.45 179.22 2k3r n ALA 50 N -2.39 1.88 -3.87 3.86 0.00 0.55 -4.94 120.51 115.60 2k3r n ALA 50 Ca 0.03 0.02 -0.25 0.00 0.00 0.00 0.00 53.44 53.24 2k3r n ALA 50 Cb 0.21 -1.39 0.01 0.00 0.00 0.00 0.00 19.45 18.27 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 -4.20 -5.09 0.00 4.81 -0.09 -4.97 118.16 106.56 2k3r n LYS 51 Ca 0.04 0.51 -0.32 0.00 -0.87 0.00 0.00 58.31 57.66 2k3r n LYS 51 Cb 0.28 -4.95 -0.16 0.00 0.02 0.00 0.00 35.03 30.22 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 -3.71 2.36 -0.06 3.15 -7.23 -1.10 -5.05 120.40 108.76 2k3r s VAL 52 Ca 0.15 -0.91 -0.20 0.00 -1.81 0.00 0.00 61.98 59.20 2k3r s VAL 52 Cb -0.08 -1.93 -0.04 0.00 0.56 0.00 0.00 36.38 34.89 2k3r s VAL 52 CO 0.85 0.55 0.56 -0.75 -0.31 0.00 0.00 175.10 176.01 2k3r s LYS 53 N 0.32 4.34 0.25 4.82 2.20 -1.26 -4.81 119.74 125.59 2k3r s LYS 53 Ca -0.16 0.64 0.11 0.00 -0.36 0.00 0.00 55.97 56.20 2k3r s LYS 53 Cb -0.17 -3.40 -0.05 0.00 -1.51 0.00 0.00 37.83 32.70 2k3r s LYS 53 CO 0.08 0.23 -0.17 0.96 -0.36 0.00 0.00 175.35 176.08 2k3r s ILE 54 N 0.33 2.65 0.00 5.43 -4.36 -1.26 -5.12 121.20 118.87 2k3r s ILE 54 Ca 0.30 -2.17 0.00 0.00 -0.26 0.00 0.00 60.65 58.52 2k3r s ILE 54 Cb -0.17 -2.36 0.00 0.00 1.25 0.00 0.00 42.46 41.18 2k3r s ILE 54 CO 0.14 -0.29 0.00 -2.65 0.24 0.00 0.00 174.94 172.38 2k3r n PRO 55 N -0.36 0.00 0.00 0.37 -0.02 -1.26 -4.61 135.00 129.12 2k3r n PRO 55 Ca -0.08 0.00 0.08 0.00 -2.02 0.00 0.00 63.50 61.48 2k3r n PRO 55 Cb 0.58 0.00 0.02 0.00 -0.02 0.00 0.00 33.50 34.08 2k3r n PRO 55 CO 0.00 0.00 0.00 0.54 1.98 0.00 0.00 175.50 178.02 2k3r n ARG 56 N 0.00 1.60 -0.12 -0.52 1.74 -1.26 -4.71 116.66 113.39 2k3r n ARG 56 Ca 0.00 -0.97 -0.09 0.00 -0.77 0.00 0.00 57.85 56.01 2k3r n ARG 56 Cb 0.00 -1.27 -0.01 0.00 -1.02 0.00 0.00 32.46 30.15 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 2.13 0.55 0.00 5.56 1.57 -1.97 -2.42 116.57 121.99 2k3r h LYS 57 Ca 0.00 -0.10 -0.34 0.00 -1.87 0.00 0.00 60.65 58.33 2k3r h LYS 57 Cb 0.57 -0.09 -0.06 0.00 0.08 0.00 0.00 32.23 32.73 2k3r h LYS 57 CO 0.00 0.54 -2.29 0.91 -0.57 0.00 0.00 179.45 178.05 2k3r n TRP 58 N -4.67 0.00 -0.16 -1.35 7.02 -1.26 -4.37 117.44 112.65 2k3r n TRP 58 Ca -0.01 0.00 -0.09 0.00 -1.02 0.00 0.00 57.50 56.38 2k3r n TRP 58 Cb 0.15 -0.91 0.00 0.00 -2.42 0.00 0.00 31.31 28.13 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 0.73 -0.02 -0.99 3.64 -1.84 -2.74 116.57 115.35 2k3r h LYS 59 Ca -0.51 -0.17 0.00 0.00 -1.27 0.00 0.00 60.65 58.70 2k3r h LYS 59 Cb 2.06 -0.10 0.00 0.00 -0.41 0.00 0.00 32.23 33.78 2k3r h LYS 59 CO 0.00 0.72 -0.23 0.54 -2.27 0.00 0.00 179.45 178.21 2k3r n ARG 60 N -4.51 1.43 -2.08 1.90 5.12 -0.91 -4.54 116.66 113.07 2k3r n ARG 60 Ca 0.01 -1.06 -0.25 0.00 -1.93 0.00 0.00 57.85 54.62 2k3r n ARG 60 Cb 0.21 -1.48 0.02 0.00 -1.16 0.00 0.00 32.46 30.05 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 0.14 3.57 -3.86 5.56 1.74 -1.04 -4.92 116.66 117.85 2k3r n ARG 61 Ca 0.13 -4.20 -0.09 0.00 -0.77 0.00 0.00 57.85 52.91 2k3r n ARG 61 Cb 0.44 -2.28 -0.06 0.00 -1.02 0.00 0.00 32.46 29.55 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 -3.60 0.19 0.40 -1.55 1.13 -1.24 -0.58 117.35 112.11 2k3r s TYR 62 Ca 0.51 -0.56 -0.17 0.00 -1.41 0.00 0.00 57.07 55.44 2k3r s TYR 62 Cb 0.41 0.06 -0.09 0.00 -1.10 0.00 0.00 41.96 41.24 2k3r s TYR 62 CO 0.00 -0.72 0.86 0.00 -2.51 0.00 0.00 175.55 173.18 2k3r h LYS 64 N 1.77 1.17 0.00 0.00 1.57 -2.00 -2.79 116.57 116.29 2k3r h LYS 64 Ca -0.48 -0.22 0.00 0.00 -1.87 0.00 0.00 60.65 58.08 2k3r h LYS 64 Cb 1.18 -0.19 0.00 0.00 0.08 0.00 0.00 32.23 33.30 2k3r h LYS 64 CO 0.63 0.96 -0.91 0.36 -0.57 0.00 0.00 179.45 179.92 2k3r n LYS 65 N -4.27 0.55 0.00 3.15 2.85 -1.26 -4.72 118.16 114.46 2k3r n LYS 65 Ca 0.07 0.00 -0.09 0.00 -1.05 0.00 0.00 58.31 57.23 2k3r n LYS 65 Cb 0.20 -0.95 0.05 0.00 -0.65 0.00 0.00 35.03 33.68 2k3r n LYS 65 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 2k3r n HIS 67 N -3.96 -1.69 -4.20 0.00 8.25 -1.05 -4.78 115.22 107.79 2k3r n HIS 67 Ca -0.03 0.69 -0.18 0.00 -0.26 0.00 0.00 57.72 57.94 2k3r n HIS 67 Cb 0.61 -4.15 -0.12 0.00 1.12 0.00 0.00 29.99 27.45 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 -3.25 1.32 0.15 -1.41 0.00 -1.26 -3.16 121.76 114.15 2k3r s ALA 68 Ca 0.10 -1.14 -0.31 0.00 0.00 0.00 0.00 51.96 50.61 2k3r s ALA 68 Cb -0.04 -0.09 -0.09 0.00 0.00 0.00 0.00 23.12 22.90 2k3r s ALA 68 CO 0.53 0.14 1.51 0.12 0.00 0.00 0.00 175.76 178.06 2k3r s PHE 69 N -1.69 3.11 -0.45 0.00 2.19 -1.26 -1.06 117.98 118.82 2k3r s PHE 69 Ca 0.03 0.73 -0.18 0.00 0.33 0.00 0.00 56.93 57.84 2k3r s PHE 69 Cb -0.07 -3.86 0.04 0.00 -1.31 0.00 0.00 43.02 37.81 2k3r s PHE 69 CO 0.02 -3.11 0.51 -0.51 1.83 0.00 0.00 175.22 173.96 2k3r s LEU 70 N 1.07 4.93 -0.02 6.12 2.01 0.25 -4.74 118.68 128.30 2k3r s LEU 70 Ca 0.68 -0.77 0.02 0.00 0.01 0.00 0.00 54.13 54.07 2k3r s LEU 70 Cb -0.42 -2.42 0.01 0.00 0.01 0.00 0.00 46.19 43.37 2k3r s LEU 70 CO 0.31 -0.69 -0.05 -0.69 1.01 0.00 0.00 176.35 176.24 2k3r s VAL 71 N 2.29 0.47 0.45 -1.59 1.01 -1.26 -4.73 120.40 117.05 2k3r s VAL 71 Ca 0.13 -0.19 -0.25 0.00 0.00 0.00 0.00 61.98 61.68 2k3r s VAL 71 Cb -0.18 -0.44 -0.08 0.00 0.00 0.00 0.00 36.38 35.68 2k3r s VAL 71 CO 0.13 0.16 1.37 -2.84 0.00 0.00 0.00 175.10 173.93 2k3r s PRO 72 N 0.28 3.67 0.00 2.72 0.02 -1.26 -3.29 135.00 137.15 2k3r s PRO 72 Ca -0.03 2.29 0.00 0.00 0.02 0.00 0.00 61.00 63.28 2k3r s PRO 72 Cb -0.07 -2.61 0.00 0.00 0.02 0.00 0.00 34.50 31.84 2k3r s PRO 72 CO -0.00 -0.78 0.00 0.41 -0.33 0.00 0.00 177.00 176.30 2k3r n GLY 73 N 0.62 2.50 0.27 0.52 0.00 0.44 -4.92 105.19 104.61 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 0.93 -0.61 5.41 -1.21 -4.80 119.36 117.08 2k3r n ILE 74 Ca 0.00 0.15 0.11 0.00 1.00 0.00 0.00 62.75 64.00 2k3r n ILE 74 Cb 0.00 -1.04 0.04 0.00 -0.71 0.00 0.00 39.64 37.93 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 -1.96 2.36 -3.58 4.38 6.94 -1.25 -4.78 115.26 117.36 2k3r n ASN 75 Ca 0.00 -1.68 -0.15 0.00 -0.02 0.00 0.00 54.58 52.73 2k3r n ASN 75 Cb 0.00 0.26 -0.06 0.00 -2.36 0.00 0.00 39.78 37.61 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 -2.11 -1.41 0.03 -2.53 0.00 -1.25 0.40 121.76 114.89 2k3r s ALA 76 Ca 0.21 0.84 0.04 0.00 0.00 0.00 0.00 51.96 53.05 2k3r s ALA 76 Cb 0.18 0.18 -0.02 0.00 0.00 0.00 0.00 23.12 23.46 2k3r s ALA 76 CO 0.41 -0.41 -0.11 0.50 0.00 0.00 0.00 175.76 176.16 2k3r s ARG 77 N -1.75 0.73 -0.06 0.00 3.52 0.38 0.17 118.95 121.94 2k3r s ARG 77 Ca -0.09 -0.65 0.04 0.00 -0.13 0.00 0.00 55.73 54.90 2k3r s ARG 77 Cb -0.01 -0.67 -0.00 0.00 -1.56 0.00 0.00 34.95 32.70 2k3r s ARG 77 CO 0.04 0.16 -0.19 0.54 -0.81 0.00 0.00 175.30 175.04 2k3r s VAL 78 N -0.85 1.59 -0.15 7.11 0.11 -1.26 -0.03 120.40 126.93 2k3r s VAL 78 Ca -0.01 -0.79 -0.05 0.00 -2.93 0.00 0.00 61.98 58.20 2k3r s VAL 78 Cb -0.07 -1.38 -0.03 0.00 -1.53 0.00 0.00 36.38 33.37 2k3r s VAL 78 CO 0.01 0.45 0.02 -0.60 -3.33 0.00 0.00 175.10 171.65 2k3r s ARG 79 N 0.16 3.65 -0.22 1.54 3.52 0.02 -4.95 118.95 122.67 2k3r s ARG 79 Ca -0.08 -0.41 -0.07 0.00 -0.13 0.00 0.00 55.73 55.04 2k3r s ARG 79 Cb -0.14 -3.02 -0.03 0.00 -1.56 0.00 0.00 34.95 30.20 2k3r s ARG 79 CO 0.04 0.37 0.06 -0.51 -0.81 0.00 0.00 175.30 174.45 2k3r s LEU 80 N 0.05 3.51 -0.07 -0.88 1.02 -1.26 -1.34 118.68 119.71 2k3r s LEU 80 Ca 0.03 -0.13 0.01 0.00 0.02 0.00 0.00 54.13 54.07 2k3r s LEU 80 Cb -0.13 -1.92 -0.03 0.00 0.02 0.00 0.00 46.19 44.14 2k3r s LEU 80 CO 0.02 0.04 -0.08 -0.13 0.02 0.00 0.00 176.35 176.21 2k3r s ARG 81 N 1.16 2.71 -0.31 1.70 0.52 -0.52 -5.04 118.95 119.16 2k3r s ARG 81 Ca 0.04 -0.58 -0.02 0.00 -0.52 0.00 0.00 55.73 54.65 2k3r s ARG 81 Cb -0.14 -2.55 0.05 0.00 0.52 0.00 0.00 34.95 32.83 2k3r s ARG 81 CO 0.03 0.65 0.02 -0.65 0.02 0.00 0.00 175.30 175.38 2k3r s GLN 82 N -0.78 2.39 0.22 3.54 -0.21 -1.26 -3.33 119.66 120.22 2k3r s GLN 82 Ca 0.12 -1.32 0.02 0.00 0.02 0.00 0.00 55.36 54.21 2k3r s GLN 82 Cb -0.11 -3.23 -0.05 0.00 1.00 0.00 0.00 33.01 30.62 2k3r s GLN 82 CO 0.01 -0.67 0.03 0.15 -2.12 0.00 0.00 175.29 172.70 2k3r s LYS 83 N 1.25 1.30 -1.50 2.91 1.02 -1.26 -5.00 119.74 118.45 2k3r s LYS 83 Ca -0.04 -1.67 -0.09 0.00 0.02 0.00 0.00 55.97 54.20 2k3r s LYS 83 Cb -0.20 -0.40 -0.06 0.00 -0.52 0.00 0.00 37.83 36.64 2k3r s LYS 83 CO -0.01 -0.17 2.91 0.54 -0.92 0.00 0.00 175.35 177.69 2k3r n ARG 84 N -0.39 3.76 -3.56 1.68 1.74 -1.26 -4.01 116.66 114.63 2k3r n ARG 84 Ca -0.04 -2.34 -0.14 0.00 -0.77 0.00 0.00 57.85 54.56 2k3r n ARG 84 Cb 0.64 -2.73 -0.12 0.00 -1.02 0.00 0.00 32.46 29.23 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 1.57 0.21 0.39 5.56 1.75 -1.26 -5.15 119.30 122.37 2k3r s MET 85 Ca 0.67 0.57 -0.27 0.00 -1.25 0.00 0.00 55.69 55.41 2k3r s MET 85 Cb 0.19 -0.43 -0.10 0.00 2.84 0.00 0.00 34.83 37.33 2k3r s MET 85 CO -0.06 -0.45 1.44 -2.14 -0.65 0.00 0.00 175.02 173.15 2k3r s PRO 86 N 2.43 4.04 -0.04 4.11 0.02 -1.20 -4.86 135.00 139.50 2k3r s PRO 86 Ca 0.05 2.47 -0.12 0.00 0.02 0.00 0.00 61.00 63.41 2k3r s PRO 86 Cb -0.14 -2.90 0.02 0.00 0.02 0.00 0.00 34.50 31.50 2k3r s PRO 86 CO -0.11 -0.55 0.28 -1.01 -0.33 0.00 0.00 177.00 175.28 2k3r s HIS 87 N -1.15 -0.20 0.03 6.54 3.76 -1.21 -1.94 115.29 121.13 2k3r s HIS 87 Ca 0.54 0.38 0.06 0.00 -0.15 0.00 0.00 55.06 55.89 2k3r s HIS 87 Cb -0.44 0.08 -0.02 0.00 1.11 0.00 0.00 32.58 33.30 2k3r s HIS 87 CO 0.59 -0.30 -0.16 0.96 -0.85 0.00 0.00 174.74 174.99 2k3r s ILE 88 N -0.84 1.29 -0.09 0.60 -4.36 -0.83 -1.44 121.20 115.52 2k3r s ILE 88 Ca -0.09 -1.02 0.04 0.00 -0.26 0.00 0.00 60.65 59.32 2k3r s ILE 88 Cb -0.05 -1.14 -0.01 0.00 1.25 0.00 0.00 42.46 42.52 2k3r s ILE 88 CO 0.03 0.10 -0.22 0.68 0.24 0.00 0.00 174.94 175.77 2k3r s VAL 89 N -0.78 2.26 -0.10 8.37 -7.23 -0.45 -1.04 120.40 121.44 2k3r s VAL 89 Ca 0.04 -0.96 0.04 0.00 -1.81 0.00 0.00 61.98 59.29 2k3r s VAL 89 Cb -0.08 -1.87 -0.00 0.00 0.56 0.00 0.00 36.38 34.99 2k3r s VAL 89 CO 0.01 0.56 -0.24 -0.69 -0.31 0.00 0.00 175.10 174.43 2k3r s VAL 90 N 0.18 2.08 -0.17 1.32 1.01 0.27 -0.80 120.40 124.27 2k3r s VAL 90 Ca -0.13 -1.02 -0.01 0.00 0.00 0.00 0.00 61.98 60.83 2k3r s VAL 90 Cb -0.16 -1.78 -0.00 0.00 0.00 0.00 0.00 36.38 34.43 2k3r s VAL 90 CO 0.07 0.56 -0.13 -1.59 0.00 0.00 0.00 175.10 174.01 2k3r s LYS 91 N 0.29 3.25 -0.16 2.72 0.00 0.96 0.71 119.74 127.51 2k3r s LYS 91 Ca -0.17 -0.72 -0.03 0.00 0.00 0.00 0.00 55.97 55.05 2k3r s LYS 91 Cb -0.18 -2.73 -0.02 0.00 0.00 0.00 0.00 37.83 34.91 2k3r s LYS 91 CO 0.08 -0.06 -0.07 0.00 0.00 0.00 0.00 175.35 175.31 2k3r h LEU 93 N 6.99 1.06 -0.86 0.00 3.38 -0.39 0.36 115.31 125.86 2k3r h LEU 93 Ca -0.31 -0.17 -0.07 0.00 0.09 0.00 0.00 57.88 57.42 2k3r h LEU 93 Cb 1.19 -0.27 -0.03 0.00 0.09 0.00 0.00 40.66 41.64 2k3r h LEU 93 CO 0.60 0.93 0.10 -0.33 0.09 0.00 0.00 178.44 179.83 2k3r h GLU 94 N 1.11 0.95 0.07 1.13 4.39 -1.94 0.13 114.58 120.41 2k3r h GLU 94 Ca 0.26 -0.23 -0.25 0.00 0.34 0.00 0.00 59.36 59.48 2k3r h GLU 94 Cb 0.20 -0.12 0.00 0.00 -0.10 0.00 0.00 28.75 28.73 2k3r h GLU 94 CO -0.02 0.87 -1.09 0.00 -1.16 0.00 0.00 179.01 177.61 2k3r n GLY 96 N 1.24 0.48 3.43 0.00 0.00 0.12 -5.03 105.19 105.44 2k3r n GLY 96 Ca -0.07 -0.38 -0.29 0.00 0.00 0.00 0.00 46.02 45.27 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 -1.97 2.43 -0.14 1.61 3.76 -1.23 -4.94 115.29 114.82 2k3r s HIS 97 Ca 0.00 -0.32 -0.16 0.00 -0.15 0.00 0.00 55.06 54.43 2k3r s HIS 97 Cb 0.00 -1.33 -0.04 0.00 1.11 0.00 0.00 32.58 32.31 2k3r s HIS 97 CO 0.00 0.32 0.39 -1.50 -0.85 0.00 0.00 174.74 173.10 2k3r s ILE 98 N -1.05 5.24 -0.05 0.60 1.10 -1.26 -2.18 121.20 123.60 2k3r s ILE 98 Ca 0.15 0.76 0.03 0.00 -0.51 0.00 0.00 60.65 61.09 2k3r s ILE 98 Cb -0.10 -3.73 -0.03 0.00 0.15 0.00 0.00 42.46 38.75 2k3r s ILE 98 CO 0.07 0.36 -0.14 -0.04 -2.11 0.00 0.00 174.94 173.08 2k3r s MET 99 N 0.52 2.54 -0.14 3.50 -1.94 0.22 -4.95 119.30 119.06 2k3r s MET 99 Ca 0.21 -0.68 -0.06 0.00 -1.71 0.00 0.00 55.69 53.45 2k3r s MET 99 Cb -0.14 -2.40 -0.04 0.00 2.01 0.00 0.00 34.83 34.26 2k3r s MET 99 CO 0.07 0.62 0.09 1.03 -0.01 0.00 0.00 175.02 176.82 2k3r s ARG 100 N -0.72 3.55 -0.32 2.03 0.52 -1.26 0.94 118.95 123.69 2k3r s ARG 100 Ca 0.11 -0.26 0.02 0.00 -0.52 0.00 0.00 55.73 55.08 2k3r s ARG 100 Cb -0.11 -3.13 0.10 0.00 0.52 0.00 0.00 34.95 32.33 2k3r s ARG 100 CO 0.01 0.58 0.06 -0.47 0.02 0.00 0.00 175.30 175.50 2k3r s TYR 101 N -0.50 2.83 0.46 -0.53 6.14 -0.20 -4.99 117.35 120.56 2k3r s TYR 101 Ca 0.11 -2.40 -0.24 0.00 0.64 0.00 0.00 57.07 55.17 2k3r s TYR 101 Cb -0.12 -2.34 -0.07 0.00 0.42 0.00 0.00 41.96 39.84 2k3r s TYR 101 CO 0.02 -0.91 1.37 -2.14 0.64 0.00 0.00 175.55 174.53 2k3r s PRO 102 N 1.23 3.62 0.02 4.97 0.02 -1.26 -1.96 135.00 141.64 2k3r s PRO 102 Ca 0.10 2.30 -0.02 0.00 0.02 0.00 0.00 61.00 63.39 2k3r s PRO 102 Cb -0.18 -2.57 -0.02 0.00 0.02 0.00 0.00 34.50 31.75 2k3r s PRO 102 CO -0.15 -0.83 0.01 -0.47 -0.33 0.00 0.00 177.00 175.23 2k3r s TYR 103 N -1.25 0.26 -0.06 6.54 5.04 -0.82 -4.95 117.35 122.11 2k3r s TYR 103 Ca 0.63 -0.55 0.02 0.00 -2.44 0.00 0.00 57.07 54.73 2k3r s TYR 103 Cb -0.41 -0.19 0.01 0.00 0.35 0.00 0.00 41.96 41.72 2k3r s TYR 103 CO 0.52 -0.26 -0.12 -1.50 -1.34 0.00 0.00 175.55 172.85 2k3r s ILE 104 N -2.00 1.10 0.00 3.14 -1.16 -1.26 -3.21 121.20 117.81 2k3r s ILE 104 Ca -0.11 -0.47 0.00 0.00 -0.51 0.00 0.00 60.65 59.56 2k3r s ILE 104 Cb -0.06 -1.00 0.00 0.00 0.61 0.00 0.00 42.46 42.01 2k3r s ILE 104 CO -0.03 0.34 0.00 1.17 -2.81 0.00 0.00 174.94 173.62