#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 0.68 -0.61 1.97 4.81 -2.03 -3.17 114.58 116.23 2k3r h GLU 16 Ca 0.00 -0.21 -0.00 0.00 -0.13 0.00 0.00 59.36 59.02 2k3r h GLU 16 Cb 0.00 -0.06 -0.03 0.00 0.63 0.00 0.00 28.75 29.29 2k3r h GLU 16 CO 0.00 0.77 0.37 -0.09 -0.73 0.00 0.00 179.01 179.33 2k3r h ARG 17 N 0.62 0.82 -0.53 1.92 2.43 -2.02 -1.99 114.38 115.62 2k3r h ARG 17 Ca 0.11 -0.07 -0.09 0.00 -0.81 0.00 0.00 59.98 59.11 2k3r h ARG 17 Cb 0.55 -0.17 -0.02 0.00 -0.42 0.00 0.00 29.97 29.91 2k3r h ARG 17 CO 0.03 0.58 -0.04 0.97 -1.51 0.00 0.00 179.97 180.00 2k3r h ILE 18 N 0.82 1.26 -0.52 1.20 2.10 -1.95 -1.70 117.51 118.72 2k3r h ILE 18 Ca 0.22 -1.15 -0.06 0.00 1.08 0.00 0.00 64.86 64.95 2k3r h ILE 18 Cb -0.03 0.90 -0.02 0.00 -1.09 0.00 0.00 36.82 36.57 2k3r h ILE 18 CO -0.04 0.41 0.09 0.44 -1.08 0.00 0.00 178.15 177.97 2k3r h ASP 19 N 0.86 0.77 -0.48 2.19 3.32 -1.43 0.39 116.42 122.04 2k3r h ASP 19 Ca 0.15 -0.15 -0.02 0.00 0.02 0.00 0.00 57.03 57.04 2k3r h ASP 19 Cb 0.57 -0.20 -0.02 0.00 0.22 0.00 0.00 39.33 39.89 2k3r h ASP 19 CO 0.03 0.78 0.24 0.40 -1.72 0.00 0.00 179.24 178.97 2k3r h ILE 20 N 0.78 1.18 -0.80 0.35 1.08 -1.18 -2.33 117.51 116.59 2k3r h ILE 20 Ca 0.17 -0.51 -0.04 0.00 -0.39 0.00 0.00 64.86 64.09 2k3r h ILE 20 Cb 0.34 0.64 -0.04 0.00 -3.07 0.00 0.00 36.82 34.69 2k3r h ILE 20 CO 0.00 0.20 0.36 -0.07 -0.69 0.00 0.00 178.15 177.96 2k3r h LEU 21 N 0.64 1.08 -0.52 1.44 3.38 -0.86 -1.58 115.31 118.89 2k3r h LEU 21 Ca 0.17 -0.15 0.03 0.00 0.09 0.00 0.00 57.88 58.02 2k3r h LEU 21 Cb 0.10 -0.28 -0.04 0.00 0.09 0.00 0.00 40.66 40.54 2k3r h LEU 21 CO -0.02 0.93 0.30 0.15 0.09 0.00 0.00 178.44 179.88 2k3r h PHE 22 N 1.15 0.55 -0.55 1.13 3.57 -0.11 0.14 116.94 122.82 2k3r h PHE 22 Ca 0.27 0.02 -0.01 0.00 3.53 0.00 0.00 57.97 61.78 2k3r h PHE 22 Cb 0.16 -0.17 -0.03 0.00 2.79 0.00 0.00 35.95 38.70 2k3r h PHE 22 CO 0.02 0.31 0.29 1.03 -2.23 0.00 0.00 178.31 177.72 2k3r h SER 23 N 0.59 0.70 -0.67 0.41 0.87 -0.89 -0.99 113.55 113.57 2k3r h SER 23 Ca 0.21 -0.10 -0.04 0.00 -1.23 0.00 0.00 61.79 60.63 2k3r h SER 23 Cb 0.05 -0.18 -0.03 0.00 -0.44 0.00 0.00 62.40 61.80 2k3r h SER 23 CO -0.11 0.60 0.27 -0.07 -0.53 0.00 0.00 176.83 176.99 2k3r h LEU 24 N 0.74 0.92 -1.08 2.23 3.38 -1.06 -2.66 115.31 117.79 2k3r h LEU 24 Ca 0.19 -0.17 -0.04 0.00 0.09 0.00 0.00 57.88 57.95 2k3r h LEU 24 Cb 0.07 -0.24 -0.03 0.00 0.09 0.00 0.00 40.66 40.55 2k3r h LEU 24 CO -0.03 0.84 0.22 0.00 0.09 0.00 0.00 178.44 179.56 2k3r h ALA 25 N 1.12 1.27 -0.51 1.53 0.00 -0.52 -2.36 119.26 119.78 2k3r h ALA 25 Ca 0.22 -0.17 -0.07 0.00 0.00 0.00 0.00 54.91 54.90 2k3r h ALA 25 Cb 0.21 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 17.74 2k3r h ALA 25 CO -0.02 0.53 0.06 1.49 0.00 0.00 0.00 179.25 181.31 2k3r h GLU 26 N 0.86 0.87 -0.36 0.00 4.81 -1.02 -0.05 114.58 119.68 2k3r h GLU 26 Ca 0.20 -0.25 -0.04 0.00 -0.13 0.00 0.00 59.36 59.14 2k3r h GLU 26 Cb 0.20 -0.09 -0.01 0.00 0.63 0.00 0.00 28.75 29.47 2k3r h GLU 26 CO -0.01 0.87 0.07 -0.09 -0.73 0.00 0.00 179.01 179.12 2k3r h ARG 27 N 0.74 0.59 -0.42 1.92 2.43 -1.12 -3.26 114.38 115.27 2k3r h ARG 27 Ca 0.15 -0.15 -0.09 0.00 -0.81 0.00 0.00 59.98 59.08 2k3r h ARG 27 Cb 0.44 -0.07 -0.02 0.00 -0.42 0.00 0.00 29.97 29.90 2k3r h ARG 27 CO 0.01 0.65 -0.12 -0.24 -1.51 0.00 0.00 179.97 178.76 2k3r h VAL 28 N 0.44 1.26 -0.31 0.20 3.04 -1.46 -3.26 116.25 116.17 2k3r h VAL 28 Ca 0.11 -1.18 0.05 0.00 -1.01 0.00 0.00 66.70 64.67 2k3r h VAL 28 Cb 0.33 1.07 -0.08 0.00 -2.01 0.00 0.00 31.29 30.60 2k3r h VAL 28 CO 0.00 0.40 -0.53 0.15 -1.01 0.00 0.00 177.57 176.58 2k3r h PHE 29 N 0.69 -1.59 -0.21 3.17 3.57 -1.03 0.33 116.94 121.86 2k3r h PHE 29 Ca 0.11 0.07 -0.04 0.00 3.53 0.00 0.00 57.97 61.65 2k3r h PHE 29 Cb 0.60 0.74 -0.01 0.00 2.79 0.00 0.00 35.95 40.06 2k3r h PHE 29 CO 0.03 -0.50 -0.04 -1.00 -2.23 0.00 0.00 178.31 174.57 2k3r h PRO 30 N -0.45 0.32 -0.29 6.41 0.13 -1.70 -3.32 132.00 133.10 2k3r h PRO 30 Ca 0.07 -0.06 -0.01 0.00 -0.87 0.00 0.00 66.00 65.13 2k3r h PRO 30 Cb 0.63 -0.05 -0.01 0.00 0.13 0.00 0.00 31.00 31.69 2k3r h PRO 30 CO -0.53 0.38 0.14 -0.92 -0.23 0.00 0.00 178.00 176.83 2k3r h TYR 31 N 0.31 0.41 -0.89 1.56 3.20 -0.52 -3.44 116.97 117.59 2k3r h TYR 31 Ca 0.07 -0.02 0.14 0.00 3.14 0.00 0.00 58.73 62.06 2k3r h TYR 31 Cb 0.27 -0.13 -0.21 0.00 1.54 0.00 0.00 36.73 38.20 2k3r h TYR 31 CO 0.01 0.37 -0.10 0.45 -1.64 0.00 0.00 178.16 177.25 2k3r s SER 32 N -5.63 -1.02 0.35 -2.11 0.15 0.28 -5.05 113.70 100.67 2k3r s SER 32 Ca -0.13 0.76 0.06 0.00 0.70 0.00 0.00 55.95 57.33 2k3r s SER 32 Cb 0.09 1.91 0.72 0.00 -1.71 0.00 0.00 66.02 67.02 2k3r s SER 32 CO 0.72 -0.19 1.93 -0.65 1.20 0.00 0.00 173.24 176.25 2k3r h PRO 33 N 7.96 0.77 -0.40 5.44 0.11 -1.79 -2.03 132.00 142.06 2k3r h PRO 33 Ca -0.19 -0.05 -0.07 0.00 0.11 0.00 0.00 66.00 65.80 2k3r h PRO 33 Cb 1.15 -0.17 -0.01 0.00 0.11 0.00 0.00 31.00 32.08 2k3r h PRO 33 CO 0.12 0.51 -0.02 1.49 -0.21 0.00 0.00 178.00 179.90 2k3r h GLU 34 N 0.80 0.73 -0.64 1.05 4.81 -1.93 0.63 114.58 120.03 2k3r h GLU 34 Ca 0.36 -0.24 -0.04 0.00 -0.13 0.00 0.00 59.36 59.31 2k3r h GLU 34 Cb 0.35 -0.06 -0.03 0.00 0.63 0.00 0.00 28.75 29.65 2k3r h GLU 34 CO -0.13 0.82 0.25 -0.07 -0.73 0.00 0.00 179.01 179.15 2k3r h LEU 35 N 0.55 0.88 -1.04 1.64 3.38 -1.77 -2.90 115.31 116.05 2k3r h LEU 35 Ca 0.11 -0.17 -0.05 0.00 0.09 0.00 0.00 57.88 57.85 2k3r h LEU 35 Cb 0.51 -0.23 -0.02 0.00 0.09 0.00 0.00 40.66 41.01 2k3r h LEU 35 CO 0.02 0.82 0.09 0.00 0.09 0.00 0.00 178.44 179.46 2k3r h ALA 36 N 1.10 1.22 -0.63 1.53 0.00 -0.67 -1.06 119.26 120.74 2k3r h ALA 36 Ca 0.21 -0.21 0.01 0.00 0.00 0.00 0.00 54.91 54.92 2k3r h ALA 36 Cb 0.21 -0.20 -0.03 0.00 0.00 0.00 0.00 17.79 17.77 2k3r h ALA 36 CO -0.02 0.53 0.42 -0.22 0.00 0.00 0.00 179.25 179.96 2k3r h LYS 37 N 0.75 0.84 -0.57 0.00 3.11 -0.71 0.11 116.57 120.10 2k3r h LYS 37 Ca 0.16 -0.05 -0.06 0.00 -2.81 0.00 0.00 60.65 57.89 2k3r h LYS 37 Cb 0.32 -0.19 -0.02 0.00 -1.00 0.00 0.00 32.23 31.34 2k3r h LYS 37 CO 0.00 0.56 0.13 0.00 -2.81 0.00 0.00 179.45 177.33 2k3r h ARG 38 N 0.86 0.92 -0.53 1.90 2.47 -1.04 -2.19 114.38 116.76 2k3r h ARG 38 Ca 0.23 -0.22 -0.03 0.00 -1.26 0.00 0.00 59.98 58.70 2k3r h ARG 38 Cb -0.09 -0.12 -0.02 0.00 -1.65 0.00 0.00 29.97 28.09 2k3r h ARG 38 CO -0.05 0.86 0.23 1.88 0.56 0.00 0.00 179.97 183.45 2k3r h TYR 39 N 0.82 0.79 -0.43 3.04 0.05 -0.78 -2.75 116.97 117.71 2k3r h TYR 39 Ca 0.18 -0.05 -0.04 0.00 0.05 0.00 0.00 58.73 58.87 2k3r h TYR 39 Cb 0.36 -0.24 -0.02 0.00 1.01 0.00 0.00 36.73 37.84 2k3r h TYR 39 CO 0.03 0.64 0.12 0.28 -1.05 0.00 0.00 178.16 178.17 2k3r h VAL 40 N 0.72 1.23 -0.19 -2.88 2.07 -0.26 -1.99 116.25 114.94 2k3r h VAL 40 Ca 0.18 -0.77 -0.05 0.00 0.82 0.00 0.00 66.70 66.88 2k3r h VAL 40 Cb 0.16 0.92 -0.01 0.00 -1.52 0.00 0.00 31.29 30.84 2k3r h VAL 40 CO -0.02 0.27 -0.09 -0.33 0.02 0.00 0.00 177.57 177.43 2k3r h GLU 41 N 0.56 0.30 -0.60 1.57 4.39 -1.33 0.56 114.58 120.04 2k3r h GLU 41 Ca 0.14 -0.06 -0.01 0.00 0.34 0.00 0.00 59.36 59.76 2k3r h GLU 41 Cb 0.30 -0.04 -0.03 0.00 -0.10 0.00 0.00 28.75 28.88 2k3r h GLU 41 CO -0.00 0.40 0.33 1.25 -1.16 0.00 0.00 179.01 179.83 2k3r h LEU 42 N 0.29 0.74 -0.69 1.33 5.85 -1.49 -1.45 115.31 119.89 2k3r h LEU 42 Ca 0.06 -0.09 -0.07 0.00 0.84 0.00 0.00 57.88 58.62 2k3r h LEU 42 Cb 0.34 -0.19 -0.03 0.00 0.37 0.00 0.00 40.66 41.15 2k3r h LEU 42 CO 0.02 0.62 0.17 0.00 -0.34 0.00 0.00 178.44 178.90 2k3r h ALA 43 N 1.16 0.91 -0.64 1.25 0.00 0.84 -0.80 119.26 121.98 2k3r h ALA 43 Ca 0.21 -0.25 -0.04 0.00 0.00 0.00 0.00 54.91 54.84 2k3r h ALA 43 Cb 0.04 -0.26 -0.03 0.00 0.00 0.00 0.00 17.79 17.53 2k3r h ALA 43 CO -0.03 0.64 0.26 -0.07 0.00 0.00 0.00 179.25 180.04 2k3r h LEU 44 N 1.04 0.88 -0.76 0.00 4.07 -0.54 0.50 115.31 120.50 2k3r h LEU 44 Ca 0.22 -0.17 -0.03 0.00 0.08 0.00 0.00 57.88 57.98 2k3r h LEU 44 Cb 0.37 -0.23 -0.03 0.00 1.08 0.00 0.00 40.66 41.85 2k3r h LEU 44 CO 0.00 0.81 0.35 -0.07 -1.08 0.00 0.00 178.44 178.44 2k3r h LEU 45 N 0.90 1.02 -0.50 1.67 4.07 -1.09 -2.06 115.31 119.32 2k3r h LEU 45 Ca 0.21 -0.15 -0.02 0.00 0.08 0.00 0.00 57.88 58.01 2k3r h LEU 45 Cb 0.20 -0.26 -0.02 0.00 1.08 0.00 0.00 40.66 41.65 2k3r h LEU 45 CO -0.02 0.88 0.24 0.58 -1.08 0.00 0.00 178.44 179.05 2k3r h VAL 46 N 1.09 1.19 -0.63 1.22 2.07 -0.80 -3.18 116.25 117.20 2k3r h VAL 46 Ca 0.26 -0.54 -0.03 0.00 0.82 0.00 0.00 66.70 67.21 2k3r h VAL 46 Cb 0.15 0.62 -0.03 0.00 -1.52 0.00 0.00 31.29 30.52 2k3r h VAL 46 CO -0.03 0.21 0.28 -0.61 0.02 0.00 0.00 177.57 177.45 2k3r h GLN 47 N 0.67 0.93 -0.59 1.57 4.15 0.52 -0.34 115.11 122.01 2k3r h GLN 47 Ca 0.17 -0.15 -0.09 0.00 0.77 0.00 0.00 58.65 59.36 2k3r h GLN 47 Cb 0.11 -0.16 -0.02 0.00 0.21 0.00 0.00 27.48 27.62 2k3r h GLN 47 CO -0.02 0.76 0.03 -0.56 -1.93 0.00 0.00 178.83 177.11 2k3r h GLN 48 N 0.88 1.02 -0.62 1.69 3.07 -1.52 -0.44 115.11 119.19 2k3r h GLN 48 Ca 0.22 -0.31 -0.04 0.00 0.09 0.00 0.00 58.65 58.60 2k3r h GLN 48 Cb 0.15 -0.10 -0.03 0.00 0.08 0.00 0.00 27.48 27.58 2k3r h GLN 48 CO -0.02 0.99 0.21 0.87 0.09 0.00 0.00 178.83 180.97 2k3r h LYS 49 N 0.92 0.96 0.00 0.06 1.57 -1.46 -2.63 116.57 115.99 2k3r h LYS 49 Ca 0.17 -0.19 0.00 0.00 -1.87 0.00 0.00 60.65 58.76 2k3r h LYS 49 Cb 0.51 -0.14 0.00 0.00 0.08 0.00 0.00 32.23 32.68 2k3r h LYS 49 CO 0.02 0.83 0.00 0.00 -0.57 0.00 0.00 179.45 179.74 2k3r n ALA 50 N -2.39 2.02 -3.72 3.86 0.00 -0.16 -4.95 120.51 115.17 2k3r n ALA 50 Ca 0.04 -0.04 -0.30 0.00 0.00 0.00 0.00 53.44 53.14 2k3r n ALA 50 Cb 0.20 -1.39 0.03 0.00 0.00 0.00 0.00 19.45 18.29 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 -1.81 -1.69 -5.04 0.00 4.76 -0.22 -4.81 118.16 109.36 2k3r n LYS 51 Ca 0.05 0.46 -0.32 0.00 -2.87 0.00 0.00 58.31 55.62 2k3r n LYS 51 Cb 0.30 -4.23 -0.16 0.00 -1.84 0.00 0.00 35.03 29.10 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 -3.54 2.47 -0.21 -0.18 -7.23 -0.94 -5.04 120.40 105.73 2k3r s VAL 52 Ca 0.39 -0.87 -0.09 0.00 -1.81 0.00 0.00 61.98 59.59 2k3r s VAL 52 Cb -0.14 -1.99 -0.05 0.00 0.56 0.00 0.00 36.38 34.77 2k3r s VAL 52 CO 0.86 0.55 0.12 -0.75 -0.31 0.00 0.00 175.10 175.57 2k3r s LYS 53 N 0.33 4.08 -0.25 4.82 2.20 -1.26 -4.82 119.74 124.83 2k3r s LYS 53 Ca -0.15 -0.28 -0.03 0.00 -0.36 0.00 0.00 55.97 55.14 2k3r s LYS 53 Cb -0.17 -3.39 0.08 0.00 -1.51 0.00 0.00 37.83 32.84 2k3r s LYS 53 CO 0.08 0.21 0.10 0.96 -0.36 0.00 0.00 175.35 176.33 2k3r s ILE 54 N 0.61 0.22 0.29 5.43 -4.36 -1.26 -5.00 121.20 117.13 2k3r s ILE 54 Ca 0.06 -0.72 0.33 0.00 -0.26 0.00 0.00 60.65 60.07 2k3r s ILE 54 Cb -0.12 -1.04 0.36 0.00 1.25 0.00 0.00 42.46 42.92 2k3r s ILE 54 CO 0.01 -0.53 2.07 1.55 0.24 0.00 0.00 174.94 178.28 2k3r h PRO 55 N 8.32 0.00 0.00 0.37 0.13 -1.99 -3.28 132.00 135.55 2k3r h PRO 55 Ca -0.17 0.00 -0.26 0.00 -0.87 0.00 0.00 66.00 64.70 2k3r h PRO 55 Cb 1.06 0.00 -0.04 0.00 0.13 0.00 0.00 31.00 32.15 2k3r h PRO 55 CO 0.39 0.05 -1.86 -2.13 -0.23 0.00 0.00 178.00 174.23 2k3r n ARG 56 N -3.24 0.33 -0.12 0.86 0.63 -1.26 -4.06 116.66 109.79 2k3r n ARG 56 Ca -0.01 0.14 -0.10 0.00 -0.92 0.00 0.00 57.85 56.97 2k3r n ARG 56 Cb 0.26 -1.06 -0.02 0.00 0.45 0.00 0.00 32.46 32.09 2k3r n ARG 56 CO 0.00 0.00 0.00 0.87 -2.51 0.00 0.00 177.63 175.99 2k3r h LYS 57 N -0.52 0.54 0.00 -0.14 1.57 -1.98 -2.96 116.57 113.07 2k3r h LYS 57 Ca -0.39 -0.11 -0.26 0.00 -1.87 0.00 0.00 60.65 58.02 2k3r h LYS 57 Cb 1.35 -0.08 -0.05 0.00 0.08 0.00 0.00 32.23 33.53 2k3r h LYS 57 CO -0.23 0.55 -1.97 0.91 -0.57 0.00 0.00 179.45 178.14 2k3r n TRP 58 N -4.66 0.00 -0.22 -1.35 7.02 -1.26 -4.39 117.44 112.58 2k3r n TRP 58 Ca -0.01 0.00 -0.07 0.00 -1.02 0.00 0.00 57.50 56.40 2k3r n TRP 58 Cb 0.16 -0.69 0.03 0.00 -2.42 0.00 0.00 31.31 28.39 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 0.94 -0.02 -0.99 3.64 -1.66 -1.81 116.57 116.67 2k3r h LYS 59 Ca -0.38 -0.18 0.00 0.00 -1.27 0.00 0.00 60.65 58.81 2k3r h LYS 59 Cb 1.83 -0.15 0.00 0.00 -0.41 0.00 0.00 32.23 33.50 2k3r h LYS 59 CO 0.01 0.81 -0.18 0.54 -2.27 0.00 0.00 179.45 178.36 2k3r n ARG 60 N -4.42 1.53 -0.17 1.90 5.12 -1.12 -4.49 116.66 115.02 2k3r n ARG 60 Ca 0.04 -1.12 0.09 0.00 -1.93 0.00 0.00 57.85 54.93 2k3r n ARG 60 Cb 0.18 -1.48 0.17 0.00 -1.16 0.00 0.00 32.46 30.17 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 0.24 1.59 -4.07 5.56 1.74 -0.69 -4.92 116.66 116.11 2k3r n ARG 61 Ca 0.14 -2.67 -0.07 0.00 -0.77 0.00 0.00 57.85 54.48 2k3r n ARG 61 Cb 0.45 -1.57 -0.10 0.00 -1.02 0.00 0.00 32.46 30.22 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 -2.89 0.49 0.37 -1.55 -0.85 -1.15 0.11 117.35 111.88 2k3r s TYR 62 Ca 0.34 -1.02 -0.27 0.00 -0.52 0.00 0.00 57.07 55.61 2k3r s TYR 62 Cb 0.30 -0.36 -0.09 0.00 0.38 0.00 0.00 41.96 42.18 2k3r s TYR 62 CO 0.04 -0.38 1.22 0.00 -1.52 0.00 0.00 175.55 174.90 2k3r h LYS 64 N 2.92 0.83 0.00 0.00 1.63 -1.94 0.36 116.57 120.37 2k3r h LYS 64 Ca -0.49 -0.15 -0.06 0.00 -0.85 0.00 0.00 60.65 59.10 2k3r h LYS 64 Cb 1.23 -0.13 -0.01 0.00 -0.60 0.00 0.00 32.23 32.72 2k3r h LYS 64 CO 0.64 0.72 -0.41 -0.22 -3.45 0.00 0.00 179.45 176.73 2k3r h LYS 65 N 0.75 0.00 -0.02 1.90 3.64 -2.00 -3.40 116.57 117.45 2k3r h LYS 65 Ca 0.18 0.00 -0.15 0.00 -1.27 0.00 0.00 60.65 59.42 2k3r h LYS 65 Cb 0.21 0.00 -0.02 0.00 -0.41 0.00 0.00 32.23 32.01 2k3r h LYS 65 CO -0.01 0.70 -0.68 0.00 -2.27 0.00 0.00 179.45 177.19 2k3r n HIS 67 N -3.76 0.00 -2.18 0.00 8.25 0.13 -4.68 115.22 112.97 2k3r n HIS 67 Ca -0.02 0.00 -0.34 0.00 -0.26 0.00 0.00 57.72 57.10 2k3r n HIS 67 Cb 0.67 -1.06 0.01 0.00 1.12 0.00 0.00 29.99 30.73 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 -1.85 2.69 0.17 -1.41 0.00 -1.26 -4.18 121.76 115.92 2k3r s ALA 68 Ca 0.00 0.66 -0.31 0.00 0.00 0.00 0.00 51.96 52.31 2k3r s ALA 68 Cb 0.00 -3.31 -0.10 0.00 0.00 0.00 0.00 23.12 19.71 2k3r s ALA 68 CO 0.00 -0.79 1.55 0.12 0.00 0.00 0.00 175.76 176.64 2k3r s PHE 69 N -2.03 3.06 -0.54 0.00 2.19 -1.26 -1.16 117.98 118.24 2k3r s PHE 69 Ca 0.69 0.67 -0.17 0.00 0.33 0.00 0.00 56.93 58.44 2k3r s PHE 69 Cb -0.20 -3.92 0.10 0.00 -1.31 0.00 0.00 43.02 37.69 2k3r s PHE 69 CO 0.30 -3.34 0.57 -0.51 1.83 0.00 0.00 175.22 174.07 2k3r s LEU 70 N 1.01 5.63 -0.02 6.12 2.01 0.30 -4.65 118.68 129.08 2k3r s LEU 70 Ca 0.69 -1.45 0.01 0.00 0.01 0.00 0.00 54.13 53.40 2k3r s LEU 70 Cb -0.43 -2.27 0.01 0.00 0.01 0.00 0.00 46.19 43.50 2k3r s LEU 70 CO 0.32 -0.91 -0.04 -0.69 1.01 0.00 0.00 176.35 176.04 2k3r s VAL 71 N 2.13 0.38 0.46 -1.59 1.01 -1.26 -4.81 120.40 116.72 2k3r s VAL 71 Ca 0.08 -0.14 -0.25 0.00 0.00 0.00 0.00 61.98 61.67 2k3r s VAL 71 Cb -0.25 -0.37 -0.08 0.00 0.00 0.00 0.00 36.38 35.68 2k3r s VAL 71 CO 0.06 0.14 1.38 -2.84 0.00 0.00 0.00 175.10 173.84 2k3r s PRO 72 N 0.30 3.66 0.00 2.72 0.02 -1.26 -3.10 135.00 137.35 2k3r s PRO 72 Ca -0.03 2.31 0.00 0.00 0.02 0.00 0.00 61.00 63.30 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 -0.80 0.00 0.41 -0.33 0.00 0.00 177.00 176.28 2k3r n GLY 73 N 0.61 1.51 0.18 0.52 0.00 0.50 -4.94 105.19 103.58 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 0.23 -0.61 2.08 -1.18 -4.77 119.36 113.12 2k3r n ILE 74 Ca 0.00 0.21 0.07 0.00 0.56 0.00 0.00 62.75 63.59 2k3r n ILE 74 Cb 0.00 -1.15 0.13 0.00 -0.75 0.00 0.00 39.64 37.87 2k3r n ILE 74 CO 0.00 0.00 0.00 -0.46 0.56 0.00 0.00 176.55 176.65 2k3r n ASN 75 N -2.04 2.70 -3.51 4.38 6.94 -1.26 -4.67 115.26 117.81 2k3r n ASN 75 Ca 0.00 -1.79 -0.16 0.00 -0.02 0.00 0.00 54.58 52.60 2k3r n ASN 75 Cb 0.00 -0.14 -0.05 0.00 -2.36 0.00 0.00 39.78 37.23 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 -1.14 -1.66 0.03 -2.53 0.00 -1.26 -0.14 121.76 115.06 2k3r s ALA 76 Ca 0.24 1.04 0.05 0.00 0.00 0.00 0.00 51.96 53.29 2k3r s ALA 76 Cb 0.14 0.24 -0.02 0.00 0.00 0.00 0.00 23.12 23.48 2k3r s ALA 76 CO 0.20 -0.47 -0.15 0.50 0.00 0.00 0.00 175.76 175.84 2k3r s ARG 77 N -1.88 1.06 -0.06 0.00 3.52 0.58 0.19 118.95 122.37 2k3r s ARG 77 Ca -0.08 -0.74 0.04 0.00 -0.13 0.00 0.00 55.73 54.82 2k3r s ARG 77 Cb -0.00 -1.08 -0.00 0.00 -1.56 0.00 0.00 34.95 32.30 2k3r s ARG 77 CO 0.04 0.28 -0.18 0.54 -0.81 0.00 0.00 175.30 175.16 2k3r s VAL 78 N -0.74 1.56 -0.14 7.11 0.11 -1.26 -0.57 120.40 126.47 2k3r s VAL 78 Ca 0.03 -0.77 -0.03 0.00 -2.93 0.00 0.00 61.98 58.28 2k3r s VAL 78 Cb -0.08 -1.34 -0.03 0.00 -1.53 0.00 0.00 36.38 33.40 2k3r s VAL 78 CO 0.01 0.45 -0.04 -0.60 -3.33 0.00 0.00 175.10 171.58 2k3r s ARG 79 N 0.14 3.53 -0.21 1.54 3.52 -0.38 -4.96 118.95 122.12 2k3r s ARG 79 Ca -0.07 -0.53 -0.07 0.00 -0.13 0.00 0.00 55.73 54.94 2k3r s ARG 79 Cb -0.13 -2.86 -0.03 0.00 -1.56 0.00 0.00 34.95 30.37 2k3r s ARG 79 CO 0.03 0.31 0.05 -0.51 -0.81 0.00 0.00 175.30 174.37 2k3r s LEU 80 N 0.17 3.50 -0.06 -0.88 1.02 -1.26 -1.27 118.68 119.91 2k3r s LEU 80 Ca -0.02 -0.12 0.03 0.00 0.02 0.00 0.00 54.13 54.04 2k3r s LEU 80 Cb -0.14 -1.91 -0.02 0.00 0.02 0.00 0.00 46.19 44.14 2k3r s LEU 80 CO 0.03 0.06 -0.15 -0.13 0.02 0.00 0.00 176.35 176.18 2k3r s ARG 81 N 1.05 2.61 -0.34 1.70 0.52 -0.51 -5.03 118.95 118.95 2k3r s ARG 81 Ca 0.03 -0.71 -0.03 0.00 -0.52 0.00 0.00 55.73 54.51 2k3r s ARG 81 Cb -0.14 -2.40 0.07 0.00 0.52 0.00 0.00 34.95 33.00 2k3r s ARG 81 CO 0.03 0.56 0.08 -1.14 0.02 0.00 0.00 175.30 174.85 2k3r s GLN 82 N -0.57 2.32 0.23 3.54 0.74 -1.26 -3.45 119.66 121.20 2k3r s GLN 82 Ca 0.08 -1.43 0.02 0.00 0.05 0.00 0.00 55.36 54.08 2k3r s GLN 82 Cb -0.11 -3.35 -0.05 0.00 1.10 0.00 0.00 33.01 30.59 2k3r s GLN 82 CO 0.01 -0.77 0.05 0.15 -0.55 0.00 0.00 175.29 174.18 2k3r s LYS 83 N 1.24 1.30 -1.21 1.67 1.02 -1.26 -5.01 119.74 117.49 2k3r s LYS 83 Ca -0.00 -1.67 -0.08 0.00 0.02 0.00 0.00 55.97 54.23 2k3r s LYS 83 Cb -0.21 -0.34 -0.09 0.00 -0.52 0.00 0.00 37.83 36.67 2k3r s LYS 83 CO -0.01 -0.20 3.02 0.54 -0.92 0.00 0.00 175.35 177.77 2k3r n ARG 84 N -0.39 3.43 -3.32 1.68 1.74 -1.26 -4.05 116.66 114.49 2k3r n ARG 84 Ca -0.03 -2.13 -0.10 0.00 -0.77 0.00 0.00 57.85 54.82 2k3r n ARG 84 Cb 0.65 -2.59 -0.07 0.00 -1.02 0.00 0.00 32.46 29.43 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 1.34 0.40 0.30 5.56 1.00 -1.26 -5.14 119.30 121.49 2k3r s MET 85 Ca 0.67 0.17 -0.30 0.00 0.00 0.00 0.00 55.69 56.23 2k3r s MET 85 Cb 0.22 -0.36 -0.12 0.00 0.00 0.00 0.00 34.83 34.57 2k3r s MET 85 CO -0.06 -0.97 1.61 -2.30 0.00 0.00 0.00 175.02 173.30 2k3r n PRO 86 N 5.35 2.74 -3.80 2.03 -0.02 -1.13 -4.88 135.00 135.29 2k3r n PRO 86 Ca -0.00 0.97 -0.12 0.00 -2.02 0.00 0.00 63.50 62.33 2k3r n PRO 86 Cb 0.49 -2.77 -0.11 0.00 -0.02 0.00 0.00 33.50 31.09 2k3r n PRO 86 CO 0.00 0.00 0.00 -1.01 1.98 0.00 0.00 175.50 176.47 2k3r s HIS 87 N 0.01 -0.20 0.04 6.00 3.76 -1.22 -0.45 115.29 123.22 2k3r s HIS 87 Ca 0.64 0.47 0.06 0.00 -0.15 0.00 0.00 55.06 56.08 2k3r s HIS 87 Cb -0.49 0.07 -0.02 0.00 1.11 0.00 0.00 32.58 33.25 2k3r s HIS 87 CO 0.48 -0.17 -0.17 0.96 -0.85 0.00 0.00 174.74 175.00 2k3r s ILE 88 N -0.23 1.33 -0.11 0.60 -4.36 -0.52 -1.43 121.20 116.48 2k3r s ILE 88 Ca -0.03 -1.06 0.02 0.00 -0.26 0.00 0.00 60.65 59.32 2k3r s ILE 88 Cb -0.03 -1.18 -0.01 0.00 1.25 0.00 0.00 42.46 42.50 2k3r s ILE 88 CO 0.01 0.10 -0.19 0.68 0.24 0.00 0.00 174.94 175.78 2k3r s VAL 89 N -0.80 2.52 -0.09 8.37 -7.23 -0.39 -0.54 120.40 122.23 2k3r s VAL 89 Ca 0.04 -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 34.85 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 2.08 -0.19 1.32 1.01 0.27 -1.25 120.40 123.88 2k3r s VAL 90 Ca -0.13 -1.02 -0.00 0.00 0.00 0.00 0.00 61.98 60.83 2k3r s VAL 90 Cb -0.16 -1.78 0.01 0.00 0.00 0.00 0.00 36.38 34.44 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 3.13 -0.18 2.72 0.00 0.27 0.10 119.74 126.04 2k3r s LYS 91 Ca -0.16 -0.76 -0.03 0.00 0.00 0.00 0.00 55.97 55.01 2k3r s LYS 91 Cb -0.17 -2.69 -0.02 0.00 0.00 0.00 0.00 37.83 34.95 2k3r s LYS 91 CO 0.08 -0.16 -0.05 0.00 0.00 0.00 0.00 175.35 175.22 2k3r h LEU 93 N 7.25 1.02 -1.00 0.00 3.38 -0.87 -0.87 115.31 124.22 2k3r h LEU 93 Ca -0.34 -0.16 -0.05 0.00 0.09 0.00 0.00 57.88 57.43 2k3r h LEU 93 Cb 1.18 -0.26 -0.03 0.00 0.09 0.00 0.00 40.66 41.64 2k3r h LEU 93 CO 0.60 0.91 0.17 -0.33 0.09 0.00 0.00 178.44 179.89 2k3r h GLU 94 N 1.08 0.89 -0.00 1.13 4.39 -1.93 0.34 114.58 120.48 2k3r h GLU 94 Ca 0.25 -0.17 -0.21 0.00 0.34 0.00 0.00 59.36 59.57 2k3r h GLU 94 Cb 0.22 -0.14 -0.00 0.00 -0.10 0.00 0.00 28.75 28.72 2k3r h GLU 94 CO -0.02 0.78 -0.90 0.00 -1.16 0.00 0.00 179.01 177.71 2k3r n GLY 96 N 0.89 0.52 3.37 0.00 0.00 0.12 -5.01 105.19 105.08 2k3r n GLY 96 Ca -0.05 -0.10 -0.29 0.00 0.00 0.00 0.00 46.02 45.58 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 2.26 -0.14 1.61 3.76 -1.22 -4.93 115.29 114.62 2k3r s HIS 97 Ca 0.00 -0.39 -0.17 0.00 -0.15 0.00 0.00 55.06 54.34 2k3r s HIS 97 Cb 0.00 -1.26 -0.04 0.00 1.11 0.00 0.00 32.58 32.39 2k3r s HIS 97 CO 0.00 0.27 0.45 -1.50 -0.85 0.00 0.00 174.74 173.11 2k3r s ILE 98 N -0.99 5.19 -0.07 0.60 1.10 -1.26 -2.36 121.20 123.42 2k3r s ILE 98 Ca 0.13 0.88 0.02 0.00 -0.51 0.00 0.00 60.65 61.17 2k3r s ILE 98 Cb -0.10 -3.79 -0.03 0.00 0.15 0.00 0.00 42.46 38.69 2k3r s ILE 98 CO 0.05 0.31 -0.11 -0.04 -2.11 0.00 0.00 174.94 173.03 2k3r s MET 99 N 0.81 2.71 -0.16 3.50 -1.94 0.28 -4.97 119.30 119.54 2k3r s MET 99 Ca 0.24 -0.64 -0.10 0.00 -1.71 0.00 0.00 55.69 53.48 2k3r s MET 99 Cb -0.15 -2.49 -0.05 0.00 2.01 0.00 0.00 34.83 34.16 2k3r s MET 99 CO 0.09 0.58 0.17 1.03 -0.01 0.00 0.00 175.02 176.88 2k3r s ARG 100 N -0.60 3.96 -0.35 2.03 0.52 -1.26 0.94 118.95 124.19 2k3r s ARG 100 Ca 0.09 -0.11 0.04 0.00 -0.52 0.00 0.00 55.73 55.22 2k3r s ARG 100 Cb -0.11 -3.34 0.10 0.00 0.52 0.00 0.00 34.95 32.12 2k3r s ARG 100 CO 0.01 0.45 0.06 0.71 0.02 0.00 0.00 175.30 176.56 2k3r s TYR 101 N -0.11 3.64 0.46 -0.53 1.51 0.30 -4.98 117.35 117.64 2k3r s TYR 101 Ca 0.12 -2.95 -0.25 0.00 -1.01 0.00 0.00 57.07 52.99 2k3r s TYR 101 Cb -0.12 -2.86 -0.08 0.00 -0.11 0.00 0.00 41.96 38.79 2k3r s TYR 101 CO 0.01 -0.94 1.37 -2.14 -1.11 0.00 0.00 175.55 172.75 2k3r s PRO 102 N 0.89 3.65 -0.03 -1.71 0.02 -1.26 -1.44 135.00 135.12 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 -0.09 -0.80 0.02 -0.47 -0.33 0.00 0.00 177.00 175.34 2k3r s TYR 103 N -1.25 0.20 -0.09 6.54 5.04 0.40 -4.95 117.35 123.23 2k3r s TYR 103 Ca 0.62 0.07 0.04 0.00 -2.44 0.00 0.00 57.07 55.37 2k3r s TYR 103 Cb -0.41 -0.38 0.00 0.00 0.35 0.00 0.00 41.96 41.52 2k3r s TYR 103 CO 0.52 -0.14 -0.23 0.42 -1.34 0.00 0.00 175.55 174.78 2k3r s ILE 104 N 1.26 1.99 0.00 3.14 1.01 -1.26 -2.82 121.20 124.53 2k3r s ILE 104 Ca -0.07 -0.98 0.00 0.00 0.00 0.00 0.00 60.65 59.60 2k3r s ILE 104 Cb -0.13 -1.72 0.00 0.00 0.01 0.00 0.00 42.46 40.62 2k3r s ILE 104 CO -0.03 0.55 0.00 0.29 0.00 0.00 0.00 174.94 175.75