#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 -0.59 1.97 5.08 -2.05 0.84 114.58 120.58 2k3r h GLU 16 Ca 0.00 -0.25 -0.00 0.00 -1.00 0.00 0.00 59.36 58.11 2k3r h GLU 16 Cb 0.00 -0.06 -0.03 0.00 0.50 0.00 0.00 28.75 29.16 2k3r h GLU 16 CO 0.00 0.84 0.36 -0.09 -1.00 0.00 0.00 179.01 179.12 2k3r h ARG 17 N 0.68 0.80 -0.49 2.33 2.43 -2.03 0.11 114.38 118.21 2k3r h ARG 17 Ca 0.12 -0.07 -0.02 0.00 -0.81 0.00 0.00 59.98 59.20 2k3r h ARG 17 Cb 0.59 -0.17 -0.02 0.00 -0.42 0.00 0.00 29.97 29.95 2k3r h ARG 17 CO 0.04 0.57 0.23 0.82 -1.51 0.00 0.00 179.97 180.12 2k3r h ILE 18 N 0.80 1.20 -0.90 1.20 2.04 -1.75 -1.48 117.51 118.61 2k3r h ILE 18 Ca 0.21 -0.57 -0.02 0.00 1.00 0.00 0.00 64.86 65.49 2k3r h ILE 18 Cb -0.03 0.66 -0.04 0.00 -0.74 0.00 0.00 36.82 36.67 2k3r h ILE 18 CO -0.04 0.22 0.49 -0.78 0.00 0.00 0.00 178.15 178.04 2k3r h ASP 19 N 0.65 1.12 -0.49 1.72 1.82 -0.32 0.29 116.42 121.22 2k3r h ASP 19 Ca 0.17 -0.10 -0.03 0.00 -0.39 0.00 0.00 57.03 56.67 2k3r h ASP 19 Cb 0.14 -0.29 -0.02 0.00 0.68 0.00 0.00 39.33 39.84 2k3r h ASP 19 CO -0.02 0.90 0.18 0.40 -1.61 0.00 0.00 179.24 179.10 2k3r h ILE 20 N 1.26 1.21 -0.81 2.25 1.08 -0.10 -1.34 117.51 121.07 2k3r h ILE 20 Ca 0.32 -0.68 -0.03 0.00 -0.39 0.00 0.00 64.86 64.08 2k3r h ILE 20 Cb 0.03 0.75 -0.04 0.00 -3.07 0.00 0.00 36.82 34.50 2k3r h ILE 20 CO -0.05 0.25 0.40 -0.07 -0.69 0.00 0.00 178.15 177.99 2k3r h LEU 21 N 0.64 1.05 -0.46 1.44 4.07 -0.97 -1.65 115.31 119.43 2k3r h LEU 21 Ca 0.16 -0.13 0.02 0.00 0.08 0.00 0.00 57.88 58.02 2k3r h LEU 21 Cb 0.22 -0.27 -0.03 0.00 1.08 0.00 0.00 40.66 41.66 2k3r h LEU 21 CO -0.01 0.88 0.26 0.15 -1.08 0.00 0.00 178.44 178.64 2k3r h PHE 22 N 1.14 0.49 -0.54 1.13 3.57 0.14 0.54 116.94 123.41 2k3r h PHE 22 Ca 0.28 0.02 -0.01 0.00 3.53 0.00 0.00 57.97 61.79 2k3r h PHE 22 Cb 0.10 -0.16 -0.03 0.00 2.79 0.00 0.00 35.95 38.66 2k3r h PHE 22 CO 0.01 0.28 0.31 1.03 -2.23 0.00 0.00 178.31 177.71 2k3r h SER 23 N 0.53 0.66 -0.68 0.41 0.87 -1.00 -1.85 113.55 112.49 2k3r h SER 23 Ca 0.18 -0.08 -0.03 0.00 -1.23 0.00 0.00 61.79 60.63 2k3r h SER 23 Cb 0.03 -0.17 -0.03 0.00 -0.44 0.00 0.00 62.40 61.79 2k3r h SER 23 CO -0.09 0.54 0.29 -0.07 -0.53 0.00 0.00 176.83 176.97 2k3r h LEU 24 N 0.72 0.92 -1.11 2.23 3.38 -1.02 -3.03 115.31 117.41 2k3r h LEU 24 Ca 0.19 -0.16 -0.03 0.00 0.09 0.00 0.00 57.88 57.97 2k3r h LEU 24 Cb 0.02 -0.24 -0.03 0.00 0.09 0.00 0.00 40.66 40.50 2k3r h LEU 24 CO -0.03 0.83 0.22 0.00 0.09 0.00 0.00 178.44 179.55 2k3r h ALA 25 N 1.13 1.29 -0.48 1.53 0.00 0.28 -2.26 119.26 120.76 2k3r h ALA 25 Ca 0.23 -0.16 -0.07 0.00 0.00 0.00 0.00 54.91 54.91 2k3r h ALA 25 Cb 0.18 -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 0.04 1.49 0.00 0.00 0.00 179.25 181.28 2k3r h GLU 26 N 0.84 0.82 -0.37 0.00 4.81 -1.28 -0.92 114.58 118.47 2k3r h GLU 26 Ca 0.20 -0.24 -0.05 0.00 -0.13 0.00 0.00 59.36 59.13 2k3r h GLU 26 Cb 0.18 -0.08 -0.01 0.00 0.63 0.00 0.00 28.75 29.47 2k3r h GLU 26 CO -0.02 0.84 0.02 -0.09 -0.73 0.00 0.00 179.01 179.04 2k3r h ARG 27 N 0.68 0.65 -0.60 1.92 2.43 -1.37 -3.26 114.38 114.82 2k3r h ARG 27 Ca 0.14 -0.20 -0.08 0.00 -0.81 0.00 0.00 59.98 59.03 2k3r h ARG 27 Cb 0.45 -0.06 -0.02 0.00 -0.42 0.00 0.00 29.97 29.91 2k3r h ARG 27 CO 0.02 0.74 0.05 -0.24 -1.51 0.00 0.00 179.97 179.02 2k3r h VAL 28 N 0.47 1.26 -0.58 0.20 3.04 -1.47 -3.28 116.25 115.89 2k3r h VAL 28 Ca 0.11 -1.06 0.07 0.00 -1.01 0.00 0.00 66.70 64.81 2k3r h VAL 28 Cb 0.43 0.75 -0.10 0.00 -2.01 0.00 0.00 31.29 30.36 2k3r h VAL 28 CO 0.02 0.39 -0.52 0.15 -1.01 0.00 0.00 177.57 176.59 2k3r h PHE 29 N 0.93 -1.60 -0.30 3.17 3.57 -1.20 0.32 116.94 121.83 2k3r h PHE 29 Ca 0.18 0.09 -0.02 0.00 3.53 0.00 0.00 57.97 61.75 2k3r h PHE 29 Cb 0.48 0.78 -0.02 0.00 2.79 0.00 0.00 35.95 39.98 2k3r h PHE 29 CO 0.03 -0.45 0.11 -1.00 -2.23 0.00 0.00 178.31 174.78 2k3r h PRO 30 N -0.26 0.41 -0.36 6.41 0.13 -1.70 -3.20 132.00 133.42 2k3r h PRO 30 Ca 0.13 -0.05 -0.02 0.00 -0.87 0.00 0.00 66.00 65.19 2k3r h PRO 30 Cb 0.55 -0.08 -0.02 0.00 0.13 0.00 0.00 31.00 31.59 2k3r h PRO 30 CO -0.70 0.35 0.13 1.88 -0.23 0.00 0.00 178.00 179.44 2k3r h TYR 31 N 0.42 0.56 -1.21 1.56 -1.99 -0.79 -3.45 116.97 112.07 2k3r h TYR 31 Ca 0.10 -0.05 0.14 0.00 2.00 0.00 0.00 58.73 60.92 2k3r h TYR 31 Cb 0.09 -0.17 -0.22 0.00 2.00 0.00 0.00 36.73 38.44 2k3r h TYR 31 CO 0.00 0.52 -0.01 0.45 -0.00 0.00 0.00 178.16 179.12 2k3r s SER 32 N -5.83 -0.92 0.29 3.88 0.15 0.84 -5.03 113.70 107.07 2k3r s SER 32 Ca -0.13 0.98 0.01 0.00 0.70 0.00 0.00 55.95 57.50 2k3r s SER 32 Cb 0.10 1.94 0.53 0.00 -1.71 0.00 0.00 66.02 66.87 2k3r s SER 32 CO 0.75 -0.18 1.87 -0.65 1.20 0.00 0.00 173.24 176.23 2k3r h PRO 33 N 7.84 1.01 -0.48 5.44 0.11 -1.78 -1.19 132.00 142.95 2k3r h PRO 33 Ca -0.18 -0.06 -0.10 0.00 0.11 0.00 0.00 66.00 65.77 2k3r h PRO 33 Cb 1.13 -0.23 -0.02 0.00 0.11 0.00 0.00 31.00 32.00 2k3r h PRO 33 CO 0.10 0.67 -0.08 0.93 -0.21 0.00 0.00 178.00 179.41 2k3r h GLU 34 N 1.04 0.91 -0.63 1.05 5.08 -1.93 0.55 114.58 120.64 2k3r h GLU 34 Ca 0.45 -0.33 -0.04 0.00 -1.00 0.00 0.00 59.36 58.43 2k3r h GLU 34 Cb 0.34 -0.06 -0.03 0.00 0.50 0.00 0.00 28.75 29.50 2k3r h GLU 34 CO -0.20 0.98 0.23 -0.07 -1.00 0.00 0.00 179.01 178.94 2k3r h LEU 35 N 0.76 0.90 -1.17 1.33 3.38 -1.88 -3.00 115.31 115.62 2k3r h LEU 35 Ca 0.13 -0.19 -0.04 0.00 0.09 0.00 0.00 57.88 57.86 2k3r h LEU 35 Cb 0.62 -0.23 -0.02 0.00 0.09 0.00 0.00 40.66 41.12 2k3r h LEU 35 CO 0.04 0.85 0.09 0.00 0.09 0.00 0.00 178.44 179.51 2k3r h ALA 36 N 1.09 1.33 -0.43 1.53 0.00 0.20 -1.35 119.26 121.63 2k3r h ALA 36 Ca 0.21 -0.18 0.00 0.00 0.00 0.00 0.00 54.91 54.94 2k3r h ALA 36 Cb 0.25 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 17.83 2k3r h ALA 36 CO -0.01 0.47 0.28 -0.22 0.00 0.00 0.00 179.25 179.77 2k3r h LYS 37 N 0.65 0.57 -0.44 0.00 3.11 0.15 -1.80 116.57 118.81 2k3r h LYS 37 Ca 0.15 -0.04 -0.07 0.00 -2.81 0.00 0.00 60.65 57.88 2k3r h LYS 37 Cb 0.27 -0.13 -0.02 0.00 -1.00 0.00 0.00 32.23 31.36 2k3r h LYS 37 CO -0.00 0.39 0.01 0.00 -2.81 0.00 0.00 179.45 177.03 2k3r h ARG 38 N 0.58 0.77 -0.25 1.90 3.08 -1.14 -1.58 114.38 117.73 2k3r h ARG 38 Ca 0.16 -0.24 -0.01 0.00 0.07 0.00 0.00 59.98 59.95 2k3r h ARG 38 Cb -0.05 -0.07 -0.01 0.00 0.08 0.00 0.00 29.97 29.92 2k3r h ARG 38 CO -0.03 0.83 0.10 1.88 -1.07 0.00 0.00 179.97 181.68 2k3r h TYR 39 N 0.61 0.38 -0.42 3.04 0.05 -1.29 -2.28 116.97 117.06 2k3r h TYR 39 Ca 0.12 -0.03 -0.05 0.00 0.05 0.00 0.00 58.73 58.83 2k3r h TYR 39 Cb 0.48 -0.11 -0.02 0.00 1.01 0.00 0.00 36.73 38.09 2k3r h TYR 39 CO 0.04 0.40 0.08 0.28 -1.05 0.00 0.00 178.16 177.91 2k3r h VAL 40 N 0.25 1.24 -0.21 -2.88 2.07 -1.28 -2.27 116.25 113.18 2k3r h VAL 40 Ca 0.08 -0.85 -0.04 0.00 0.82 0.00 0.00 66.70 66.71 2k3r h VAL 40 Cb 0.18 0.99 -0.01 0.00 -1.52 0.00 0.00 31.29 30.93 2k3r h VAL 40 CO -0.01 0.29 -0.06 -0.08 0.02 0.00 0.00 177.57 177.73 2k3r h GLU 41 N 0.54 0.31 -0.61 1.57 4.81 -1.17 1.12 114.58 121.15 2k3r h GLU 41 Ca 0.13 -0.06 -0.01 0.00 -0.13 0.00 0.00 59.36 59.28 2k3r h GLU 41 Cb 0.35 -0.05 -0.03 0.00 0.63 0.00 0.00 28.75 29.66 2k3r h GLU 41 CO 0.01 0.40 0.34 1.25 -0.73 0.00 0.00 179.01 180.27 2k3r h LEU 42 N 0.30 0.76 -0.67 1.64 5.85 -1.46 0.21 115.31 121.94 2k3r h LEU 42 Ca 0.07 -0.09 -0.06 0.00 0.84 0.00 0.00 57.88 58.63 2k3r h LEU 42 Cb 0.31 -0.19 -0.03 0.00 0.37 0.00 0.00 40.66 41.12 2k3r h LEU 42 CO 0.01 0.63 0.17 0.00 -0.34 0.00 0.00 178.44 178.91 2k3r h ALA 43 N 1.16 0.88 -0.68 1.25 0.00 0.16 0.54 119.26 122.56 2k3r h ALA 43 Ca 0.21 -0.24 -0.05 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 17.54 2k3r h ALA 43 CO -0.04 0.59 0.24 -0.07 0.00 0.00 0.00 179.25 179.98 2k3r h LEU 44 N 0.99 0.97 -0.72 0.00 4.07 0.34 0.29 115.31 121.25 2k3r h LEU 44 Ca 0.21 -0.19 -0.03 0.00 0.08 0.00 0.00 57.88 57.95 2k3r h LEU 44 Cb 0.36 -0.25 -0.03 0.00 1.08 0.00 0.00 40.66 41.81 2k3r h LEU 44 CO 0.00 0.90 0.32 0.25 -1.08 0.00 0.00 178.44 178.83 2k3r h LEU 45 N 0.98 0.97 -0.52 1.67 5.85 -0.15 -1.58 115.31 122.52 2k3r h LEU 45 Ca 0.22 -0.15 -0.01 0.00 0.84 0.00 0.00 57.88 58.78 2k3r h LEU 45 Cb 0.25 -0.25 -0.02 0.00 0.37 0.00 0.00 40.66 41.01 2k3r h LEU 45 CO -0.01 0.85 0.29 0.58 -0.34 0.00 0.00 178.44 179.81 2k3r h VAL 46 N 1.02 1.17 -0.53 1.05 2.07 0.30 -2.12 116.25 119.21 2k3r h VAL 46 Ca 0.24 -0.43 -0.01 0.00 0.82 0.00 0.00 66.70 67.32 2k3r h VAL 46 Cb 0.16 0.51 -0.03 0.00 -1.52 0.00 0.00 31.29 30.42 2k3r h VAL 46 CO -0.03 0.18 0.30 -0.61 0.02 0.00 0.00 177.57 177.43 2k3r h GLN 47 N 0.69 0.74 -0.51 1.57 4.15 0.15 0.67 115.11 122.59 2k3r h GLN 47 Ca 0.18 -0.09 -0.09 0.00 0.77 0.00 0.00 58.65 59.43 2k3r h GLN 47 Cb 0.04 -0.15 -0.02 0.00 0.21 0.00 0.00 27.48 27.56 2k3r h GLN 47 CO -0.03 0.57 -0.02 -0.56 -1.93 0.00 0.00 178.83 176.86 2k3r h GLN 48 N 0.71 0.91 -0.57 1.69 3.07 -1.31 0.23 115.11 119.85 2k3r h GLN 48 Ca 0.19 -0.30 -0.04 0.00 0.09 0.00 0.00 58.65 58.59 2k3r h GLN 48 Cb 0.04 -0.08 -0.02 0.00 0.08 0.00 0.00 27.48 27.50 2k3r h GLN 48 CO -0.03 0.94 0.19 0.87 0.09 0.00 0.00 178.83 180.89 2k3r h LYS 49 N 0.77 0.87 0.00 0.06 1.79 -1.07 -0.61 116.57 118.38 2k3r h LYS 49 Ca 0.14 -0.18 0.00 0.00 -2.18 0.00 0.00 60.65 58.43 2k3r h LYS 49 Cb 0.55 -0.13 0.00 0.00 -1.58 0.00 0.00 32.23 31.07 2k3r h LYS 49 CO 0.03 0.78 0.00 0.00 -1.08 0.00 0.00 179.45 179.18 2k3r h ALA 50 N 1.05 1.00 -5.98 3.86 0.00 0.35 -3.49 119.26 116.06 2k3r h ALA 50 Ca 0.18 0.00 -0.30 0.00 0.00 0.00 0.00 54.91 54.79 2k3r h ALA 50 Cb 0.26 0.00 0.07 0.00 0.00 0.00 0.00 17.79 18.12 2k3r h ALA 50 CO -0.01 0.00 -0.71 1.17 0.00 0.00 0.00 179.25 179.70 2k3r n LYS 51 N -2.58 -1.44 -4.27 0.00 4.81 0.77 -4.99 118.16 110.46 2k3r n LYS 51 Ca 0.03 0.84 -0.17 0.00 -0.87 0.00 0.00 58.31 58.13 2k3r n LYS 51 Cb 0.33 -4.49 -0.11 0.00 0.02 0.00 0.00 35.03 30.78 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 -3.25 1.38 -0.16 3.15 -7.23 -1.01 -5.04 120.40 108.23 2k3r s VAL 52 Ca 0.27 -1.92 0.00 0.00 -1.81 0.00 0.00 61.98 58.52 2k3r s VAL 52 Cb -0.08 -1.73 -0.00 0.00 0.56 0.00 0.00 36.38 35.13 2k3r s VAL 52 CO 0.82 -0.54 -0.15 -0.75 -0.31 0.00 0.00 175.10 174.17 2k3r s LYS 53 N -3.17 3.21 -0.26 4.82 2.20 -1.26 -4.85 119.74 120.43 2k3r s LYS 53 Ca 0.14 -0.75 -0.01 0.00 -0.36 0.00 0.00 55.97 54.99 2k3r s LYS 53 Cb -0.02 -2.65 0.08 0.00 -1.51 0.00 0.00 37.83 33.73 2k3r s LYS 53 CO 0.03 -0.02 0.04 0.96 -0.36 0.00 0.00 175.35 176.01 2k3r s ILE 54 N 0.90 1.00 0.28 5.43 -4.36 -1.26 -5.02 121.20 118.18 2k3r s ILE 54 Ca -0.04 -1.17 -0.00 0.00 -0.26 0.00 0.00 60.65 59.18 2k3r s ILE 54 Cb -0.15 -1.57 0.28 0.00 1.25 0.00 0.00 42.46 42.27 2k3r s ILE 54 CO -0.01 -0.41 1.88 -0.65 0.24 0.00 0.00 174.94 175.99 2k3r h PRO 55 N 8.08 1.05 0.00 0.37 0.11 -2.01 -3.36 132.00 136.23 2k3r h PRO 55 Ca -0.15 -0.06 -0.26 0.00 0.11 0.00 0.00 66.00 65.64 2k3r h PRO 55 Cb 1.06 -0.24 -0.04 0.00 0.11 0.00 0.00 31.00 31.89 2k3r h PRO 55 CO 0.42 0.69 -1.96 0.54 -0.21 0.00 0.00 178.00 177.49 2k3r n ARG 56 N -4.52 0.40 -0.17 1.05 1.74 -1.26 -4.21 116.66 109.70 2k3r n ARG 56 Ca 0.16 0.11 -0.09 0.00 -0.77 0.00 0.00 57.85 57.26 2k3r n ARG 56 Cb 0.24 -1.28 0.01 0.00 -1.02 0.00 0.00 32.46 30.40 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 -0.16 0.72 0.00 5.56 1.57 -1.98 -2.78 116.57 119.50 2k3r h LYS 57 Ca -0.39 -0.14 -0.20 0.00 -1.87 0.00 0.00 60.65 58.05 2k3r h LYS 57 Cb 1.53 -0.11 -0.04 0.00 0.08 0.00 0.00 32.23 33.69 2k3r h LYS 57 CO -0.11 0.66 -1.76 0.91 -0.57 0.00 0.00 179.45 178.58 2k3r n TRP 58 N -4.56 0.00 -0.24 -1.35 7.02 -1.26 -4.56 117.44 112.50 2k3r n TRP 58 Ca 0.01 0.00 -0.08 0.00 -1.02 0.00 0.00 57.50 56.42 2k3r n TRP 58 Cb 0.17 -0.54 0.04 0.00 -2.42 0.00 0.00 31.31 28.55 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 1.04 -0.06 -0.99 1.57 -1.73 -2.02 116.57 114.38 2k3r h LYS 59 Ca -0.30 -0.24 0.00 0.00 -1.87 0.00 0.00 60.65 58.24 2k3r h LYS 59 Cb 1.63 -0.14 0.00 0.00 0.08 0.00 0.00 32.23 33.80 2k3r h LYS 59 CO 0.00 0.92 0.00 0.54 -0.57 0.00 0.00 179.45 180.34 2k3r n ARG 60 N -4.32 2.08 -0.20 3.15 5.12 -1.05 -4.42 116.66 117.02 2k3r n ARG 60 Ca 0.04 -1.58 0.08 0.00 -1.93 0.00 0.00 57.85 54.47 2k3r n ARG 60 Cb 0.23 -1.47 0.17 0.00 -1.16 0.00 0.00 32.46 30.23 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 0.90 2.16 -3.94 5.56 1.74 -0.77 -4.94 116.66 117.37 2k3r n ARG 61 Ca 0.16 -2.52 -0.09 0.00 -0.77 0.00 0.00 57.85 54.63 2k3r n ARG 61 Cb 0.50 -1.55 -0.08 0.00 -1.02 0.00 0.00 32.46 30.31 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 -2.53 0.31 0.45 -1.55 1.13 -1.18 0.11 117.35 114.10 2k3r s TYR 62 Ca 0.32 -0.75 -0.13 0.00 -1.41 0.00 0.00 57.07 55.09 2k3r s TYR 62 Cb 0.26 -0.15 -0.07 0.00 -1.10 0.00 0.00 41.96 40.90 2k3r s TYR 62 CO 0.06 -0.54 0.86 0.00 -2.51 0.00 0.00 175.55 173.42 2k3r h LYS 64 N 1.13 1.22 0.00 0.00 1.57 -1.98 -2.66 116.57 115.86 2k3r h LYS 64 Ca -0.47 -0.20 0.00 0.00 -1.87 0.00 0.00 60.65 58.11 2k3r h LYS 64 Cb 1.19 -0.21 0.00 0.00 0.08 0.00 0.00 32.23 33.29 2k3r h LYS 64 CO 0.63 0.96 -1.59 1.17 -0.57 0.00 0.00 179.45 180.05 2k3r n LYS 65 N -4.29 0.58 -0.04 3.15 4.81 -1.26 -4.61 118.16 116.50 2k3r n LYS 65 Ca 0.08 -0.12 -0.06 0.00 -0.87 0.00 0.00 58.31 57.34 2k3r n LYS 65 Cb 0.16 -1.33 0.13 0.00 0.02 0.00 0.00 35.03 34.01 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 -4.10 -0.15 -4.27 0.00 8.25 -1.02 -4.73 115.22 109.21 2k3r n HIS 67 Ca -0.00 0.00 -0.15 0.00 -0.26 0.00 0.00 57.72 57.30 2k3r n HIS 67 Cb 0.44 -2.79 -0.10 0.00 1.12 0.00 0.00 29.99 28.66 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 -2.61 1.55 0.24 -1.41 0.00 -1.26 -3.10 121.76 115.17 2k3r s ALA 68 Ca 0.00 -1.51 -0.31 0.00 0.00 0.00 0.00 51.96 50.14 2k3r s ALA 68 Cb 0.00 0.02 -0.12 0.00 0.00 0.00 0.00 23.12 23.02 2k3r s ALA 68 CO 0.00 -0.05 1.66 0.12 0.00 0.00 0.00 175.76 177.49 2k3r s PHE 69 N -3.18 2.86 -0.42 0.00 2.19 -1.26 -2.22 117.98 115.95 2k3r s PHE 69 Ca 0.17 0.52 -0.12 0.00 0.33 0.00 0.00 56.93 57.84 2k3r s PHE 69 Cb 0.01 -4.10 0.06 0.00 -1.31 0.00 0.00 43.02 37.68 2k3r s PHE 69 CO 0.02 -3.99 0.29 -1.17 1.83 0.00 0.00 175.22 172.20 2k3r s LEU 70 N 0.55 5.17 -0.01 6.12 1.98 0.29 -4.77 118.68 128.02 2k3r s LEU 70 Ca 0.70 -1.27 0.01 0.00 -2.89 0.00 0.00 54.13 50.68 2k3r s LEU 70 Cb -0.49 -2.07 0.00 0.00 0.66 0.00 0.00 46.19 44.30 2k3r s LEU 70 CO 0.38 -0.52 -0.04 -0.69 -1.89 0.00 0.00 176.35 173.58 2k3r s VAL 71 N 1.54 0.37 0.47 1.68 1.01 -1.26 -4.69 120.40 119.52 2k3r s VAL 71 Ca 0.03 -0.15 -0.24 0.00 0.00 0.00 0.00 61.98 61.62 2k3r s VAL 71 Cb -0.22 -0.34 -0.07 0.00 0.00 0.00 0.00 36.38 35.75 2k3r s VAL 71 CO 0.05 0.13 1.37 -2.84 0.00 0.00 0.00 175.10 173.81 2k3r s PRO 72 N 0.16 3.57 0.00 2.72 0.02 -1.26 -3.41 135.00 136.81 2k3r s PRO 72 Ca -0.01 2.28 0.00 0.00 0.02 0.00 0.00 61.00 63.28 2k3r s PRO 72 Cb -0.05 -2.53 0.00 0.00 0.02 0.00 0.00 34.50 31.94 2k3r s PRO 72 CO -0.00 -0.86 0.00 0.41 -0.33 0.00 0.00 177.00 176.21 2k3r n GLY 73 N 0.63 3.45 0.18 0.52 0.00 0.53 -4.94 105.19 105.55 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 -1.81 0.00 1.06 -0.61 5.41 -1.22 -4.79 119.36 117.41 2k3r n ILE 74 Ca 0.00 0.16 0.12 0.00 1.00 0.00 0.00 62.75 64.03 2k3r n ILE 74 Cb 0.00 -1.07 0.10 0.00 -0.71 0.00 0.00 39.64 37.96 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 -1.91 2.04 -3.56 4.38 6.94 -1.26 -4.82 115.26 117.07 2k3r n ASN 75 Ca 0.00 -1.52 -0.17 0.00 -0.02 0.00 0.00 54.58 52.87 2k3r n ASN 75 Cb 0.00 0.31 -0.06 0.00 -2.36 0.00 0.00 39.78 37.67 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 -2.37 -1.58 0.01 -2.53 0.00 -1.26 0.39 121.76 114.43 2k3r s ALA 76 Ca 0.22 1.12 0.03 0.00 0.00 0.00 0.00 51.96 53.33 2k3r s ALA 76 Cb 0.19 0.03 -0.01 0.00 0.00 0.00 0.00 23.12 23.32 2k3r s ALA 76 CO 0.50 -0.36 -0.10 0.50 0.00 0.00 0.00 175.76 176.31 2k3r s ARG 77 N -1.26 0.74 -0.07 0.00 3.52 0.76 0.20 118.95 122.84 2k3r s ARG 77 Ca -0.11 -0.50 0.04 0.00 -0.13 0.00 0.00 55.73 55.03 2k3r s ARG 77 Cb -0.01 -0.70 0.00 0.00 -1.56 0.00 0.00 34.95 32.68 2k3r s ARG 77 CO 0.09 0.18 -0.19 0.54 -0.81 0.00 0.00 175.30 175.11 2k3r s VAL 78 N -0.54 1.62 -0.12 7.11 0.11 -1.26 -1.88 120.40 125.44 2k3r s VAL 78 Ca 0.01 -0.79 -0.04 0.00 -2.93 0.00 0.00 61.98 58.23 2k3r s VAL 78 Cb -0.05 -1.41 -0.03 0.00 -1.53 0.00 0.00 36.38 33.35 2k3r s VAL 78 CO 0.00 0.46 0.03 -0.13 -3.33 0.00 0.00 175.10 172.13 2k3r s ARG 79 N 0.28 3.33 -0.19 1.54 1.81 -0.80 -4.97 118.95 119.96 2k3r s ARG 79 Ca -0.12 -0.37 -0.04 0.00 -1.72 0.00 0.00 55.73 53.49 2k3r s ARG 79 Cb -0.15 -2.95 -0.02 0.00 -0.45 0.00 0.00 34.95 31.39 2k3r s ARG 79 CO 0.05 0.57 -0.04 -0.51 -0.68 0.00 0.00 175.30 174.69 2k3r s LEU 80 N -0.49 3.03 -0.08 2.53 1.02 -1.26 -1.13 118.68 122.30 2k3r s LEU 80 Ca 0.09 -0.29 0.01 0.00 0.02 0.00 0.00 54.13 53.96 2k3r s LEU 80 Cb -0.12 -1.75 -0.03 0.00 0.02 0.00 0.00 46.19 44.31 2k3r s LEU 80 CO 0.02 0.06 -0.08 -0.13 0.02 0.00 0.00 176.35 176.24 2k3r s ARG 81 N 1.00 2.84 -0.39 1.70 0.52 -0.19 -5.02 118.95 119.41 2k3r s ARG 81 Ca 0.00 -0.58 -0.10 0.00 -0.52 0.00 0.00 55.73 54.54 2k3r s ARG 81 Cb -0.15 -2.59 0.05 0.00 0.52 0.00 0.00 34.95 32.78 2k3r s ARG 81 CO 0.01 0.59 0.21 -0.65 0.02 0.00 0.00 175.30 175.48 2k3r s GLN 82 N -0.61 2.70 0.24 3.54 -0.21 -1.26 -3.59 119.66 120.47 2k3r s GLN 82 Ca 0.09 -1.25 0.02 0.00 0.02 0.00 0.00 55.36 54.24 2k3r s GLN 82 Cb -0.12 -3.71 -0.05 0.00 1.00 0.00 0.00 33.01 30.13 2k3r s GLN 82 CO 0.02 -0.80 0.07 0.15 -2.12 0.00 0.00 175.29 172.61 2k3r s LYS 83 N 1.48 1.35 -1.18 2.91 1.02 -1.26 -4.99 119.74 119.08 2k3r s LYS 83 Ca 0.02 -1.72 -0.08 0.00 0.02 0.00 0.00 55.97 54.21 2k3r s LYS 83 Cb -0.21 -0.32 -0.08 0.00 -0.52 0.00 0.00 37.83 36.70 2k3r s LYS 83 CO 0.04 -0.24 2.98 0.54 -0.92 0.00 0.00 175.35 177.76 2k3r n ARG 84 N -0.43 3.45 -3.67 1.68 1.74 -1.26 -4.15 116.66 114.03 2k3r n ARG 84 Ca -0.02 -2.20 -0.11 0.00 -0.77 0.00 0.00 57.85 54.74 2k3r n ARG 84 Cb 0.65 -2.57 -0.12 0.00 -1.02 0.00 0.00 32.46 29.41 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 1.08 0.23 0.32 5.56 1.75 -1.26 -5.13 119.30 121.85 2k3r s MET 85 Ca 0.66 0.84 -0.29 0.00 -1.25 0.00 0.00 55.69 55.64 2k3r s MET 85 Cb 0.22 0.09 -0.11 0.00 2.84 0.00 0.00 34.83 37.87 2k3r s MET 85 CO -0.07 -0.25 1.51 -2.14 -0.65 0.00 0.00 175.02 173.42 2k3r s PRO 86 N 2.30 4.16 -0.11 4.11 0.02 -1.19 -4.84 135.00 139.45 2k3r s PRO 86 Ca -0.02 2.50 -0.11 0.00 0.02 0.00 0.00 61.00 63.40 2k3r s PRO 86 Cb -0.12 -3.02 0.03 0.00 0.02 0.00 0.00 34.50 31.41 2k3r s PRO 86 CO -0.10 -0.53 0.30 -1.01 -0.33 0.00 0.00 177.00 175.33 2k3r s HIS 87 N -0.46 -0.32 0.03 6.54 3.76 -1.24 -0.96 115.29 122.64 2k3r s HIS 87 Ca 0.58 0.79 0.05 0.00 -0.15 0.00 0.00 55.06 56.33 2k3r s HIS 87 Cb -0.46 0.11 -0.02 0.00 1.11 0.00 0.00 32.58 33.32 2k3r s HIS 87 CO 0.52 -0.17 -0.15 0.96 -0.85 0.00 0.00 174.74 175.06 2k3r s ILE 88 N 0.11 1.18 -0.11 0.60 -4.36 -0.50 -1.02 121.20 117.10 2k3r s ILE 88 Ca -0.00 -0.95 0.03 0.00 -0.26 0.00 0.00 60.65 59.46 2k3r s ILE 88 Cb -0.02 -1.05 -0.01 0.00 1.25 0.00 0.00 42.46 42.63 2k3r s ILE 88 CO 0.01 0.09 -0.20 0.68 0.24 0.00 0.00 174.94 175.75 2k3r s VAL 89 N -0.75 2.44 -0.09 8.37 -7.23 -0.28 -0.52 120.40 122.35 2k3r s VAL 89 Ca 0.03 -0.89 0.04 0.00 -1.81 0.00 0.00 61.98 59.35 2k3r s VAL 89 Cb -0.08 -1.97 0.00 0.00 0.56 0.00 0.00 36.38 34.90 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 0.28 1.92 -0.02 1.32 1.01 0.28 -1.90 120.40 123.29 2k3r s VAL 90 Ca -0.14 -0.94 0.03 0.00 0.00 0.00 0.00 61.98 60.93 2k3r s VAL 90 Cb -0.17 -1.66 -0.00 0.00 0.00 0.00 0.00 36.38 34.55 2k3r s VAL 90 CO 0.07 0.53 -0.11 -1.59 0.00 0.00 0.00 175.10 174.00 2k3r s LYS 91 N 0.31 0.99 -0.10 2.72 0.00 -0.79 0.10 119.74 122.97 2k3r s LYS 91 Ca -0.16 -0.38 -0.01 0.00 0.00 0.00 0.00 55.97 55.42 2k3r s LYS 91 Cb -0.17 -0.94 -0.03 0.00 0.00 0.00 0.00 37.83 36.69 2k3r s LYS 91 CO 0.07 0.19 -0.04 0.00 0.00 0.00 0.00 175.35 175.58 2k3r h LEU 93 N 5.66 0.97 -0.28 0.00 3.38 -0.39 1.29 115.31 125.94 2k3r h LEU 93 Ca -0.44 -0.16 -0.04 0.00 0.09 0.00 0.00 57.88 57.33 2k3r h LEU 93 Cb 1.18 -0.25 -0.01 0.00 0.09 0.00 0.00 40.66 41.67 2k3r h LEU 93 CO 0.56 0.87 0.02 -0.33 0.09 0.00 0.00 178.44 179.65 2k3r h GLU 94 N 1.01 0.48 0.03 1.13 5.08 -1.93 -3.19 114.58 117.19 2k3r h GLU 94 Ca 0.24 -0.14 -0.23 0.00 -1.00 0.00 0.00 59.36 58.23 2k3r h GLU 94 Cb 0.19 -0.05 -0.00 0.00 0.50 0.00 0.00 28.75 29.39 2k3r h GLU 94 CO -0.02 0.62 -0.99 0.00 -1.00 0.00 0.00 179.01 177.62 2k3r n GLY 96 N 1.06 0.47 3.32 0.00 0.00 0.44 -5.04 105.19 105.45 2k3r n GLY 96 Ca -0.06 -0.30 -0.26 0.00 0.00 0.00 0.00 46.02 45.40 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 -1.96 2.00 -0.14 1.61 3.76 -1.17 -4.92 115.29 114.48 2k3r s HIS 97 Ca 0.00 -0.40 -0.01 0.00 -0.15 0.00 0.00 55.06 54.50 2k3r s HIS 97 Cb 0.00 -1.11 -0.02 0.00 1.11 0.00 0.00 32.58 32.57 2k3r s HIS 97 CO 0.00 0.24 -0.10 -1.50 -0.85 0.00 0.00 174.74 172.53 2k3r s ILE 98 N -1.08 3.32 0.09 0.60 1.10 -1.26 -1.41 121.20 122.56 2k3r s ILE 98 Ca 0.09 -0.56 0.09 0.00 -0.51 0.00 0.00 60.65 59.76 2k3r s ILE 98 Cb -0.10 -2.42 -0.03 0.00 0.15 0.00 0.00 42.46 40.06 2k3r s ILE 98 CO 0.05 0.51 -0.23 -0.04 -2.11 0.00 0.00 174.94 173.12 2k3r s MET 99 N 0.36 1.34 -0.14 3.50 -1.94 0.28 -4.96 119.30 117.75 2k3r s MET 99 Ca -0.09 -1.17 -0.07 0.00 -1.71 0.00 0.00 55.69 52.65 2k3r s MET 99 Cb -0.15 -1.64 -0.04 0.00 2.01 0.00 0.00 34.83 35.00 2k3r s MET 99 CO 0.05 0.40 0.10 1.03 -0.01 0.00 0.00 175.02 176.59 2k3r s ARG 100 N -1.74 3.59 -0.33 2.03 0.52 -1.26 0.10 118.95 121.85 2k3r s ARG 100 Ca 0.10 -0.23 0.02 0.00 -0.52 0.00 0.00 55.73 55.09 2k3r s ARG 100 Cb -0.10 -3.17 0.10 0.00 0.52 0.00 0.00 34.95 32.31 2k3r s ARG 100 CO 0.04 0.60 0.09 0.71 0.02 0.00 0.00 175.30 176.75 2k3r s TYR 101 N -0.52 2.67 0.50 -0.53 2.02 0.33 -4.96 117.35 116.85 2k3r s TYR 101 Ca 0.11 -2.36 -0.21 0.00 -0.37 0.00 0.00 57.07 54.24 2k3r s TYR 101 Cb -0.12 -2.29 -0.07 0.00 -0.40 0.00 0.00 41.96 39.09 2k3r s TYR 101 CO 0.02 -0.90 1.15 -1.25 -1.57 0.00 0.00 175.55 173.00 2k3r s PRO 102 N 1.20 3.56 0.04 -1.71 0.04 -1.26 -1.42 135.00 135.45 2k3r s PRO 102 Ca 0.11 1.71 -0.10 0.00 0.04 0.00 0.00 61.00 62.75 2k3r s PRO 102 Cb -0.19 -2.22 0.01 0.00 0.04 0.00 0.00 34.50 32.14 2k3r s PRO 102 CO -0.16 -0.70 0.22 -0.47 0.04 0.00 0.00 177.00 175.93 2k3r s TYR 103 N -1.64 0.01 -0.05 0.56 5.04 -0.14 -4.93 117.35 116.21 2k3r s TYR 103 Ca 0.68 -0.21 0.03 0.00 -2.44 0.00 0.00 57.07 55.13 2k3r s TYR 103 Cb -0.27 0.00 0.00 0.00 0.35 0.00 0.00 41.96 42.05 2k3r s TYR 103 CO 0.31 -0.44 -0.14 -1.50 -1.34 0.00 0.00 175.55 172.45 2k3r s ILE 104 N -2.51 1.19 -0.42 3.14 1.10 -1.26 -3.20 121.20 119.23 2k3r s ILE 104 Ca -0.05 -0.55 0.00 0.00 -0.51 0.00 0.00 60.65 59.54 2k3r s ILE 104 Cb -0.01 -1.05 0.00 0.00 0.15 0.00 0.00 42.46 41.55 2k3r s ILE 104 CO -0.03 0.36 0.11 0.29 -2.11 0.00 0.00 174.94 173.55