#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 1.04 -0.37 1.64 4.11 -2.03 -0.95 114.58 118.02 2k3r h GLU 16 Ca 0.00 -0.33 -0.03 0.00 0.07 0.00 0.00 59.36 59.07 2k3r h GLU 16 Cb 0.00 -0.10 -0.02 0.00 0.50 0.00 0.00 28.75 29.14 2k3r h GLU 16 CO 0.00 1.02 0.10 -0.09 0.07 0.00 0.00 179.01 180.11 2k3r h ARG 17 N 0.95 0.59 -0.30 1.06 2.43 -2.03 -3.24 114.38 113.84 2k3r h ARG 17 Ca 0.17 -0.14 -0.13 0.00 -0.81 0.00 0.00 59.98 59.07 2k3r h ARG 17 Cb 0.56 -0.08 -0.00 0.00 -0.42 0.00 0.00 29.97 30.03 2k3r h ARG 17 CO 0.03 0.62 -0.34 0.97 -1.51 0.00 0.00 179.97 179.74 2k3r h ILE 18 N 0.45 1.30 -0.27 1.20 2.10 -1.91 -2.97 117.51 117.40 2k3r h ILE 18 Ca 0.12 -1.52 -0.10 0.00 1.08 0.00 0.00 64.86 64.44 2k3r h ILE 18 Cb 0.29 1.58 -0.01 0.00 -1.09 0.00 0.00 36.82 37.58 2k3r h ILE 18 CO -0.00 0.49 -0.24 -2.24 -1.08 0.00 0.00 178.15 175.08 2k3r h ASP 19 N 0.51 0.51 -0.48 2.19 3.04 -1.31 0.13 116.42 121.01 2k3r h ASP 19 Ca 0.04 -0.17 -0.03 0.00 -3.24 0.00 0.00 57.03 53.63 2k3r h ASP 19 Cb 0.92 -0.14 -0.02 0.00 -1.04 0.00 0.00 39.33 39.05 2k3r h ASP 19 CO 0.08 0.75 0.16 0.40 -2.04 0.00 0.00 179.24 178.60 2k3r h ILE 20 N 0.45 1.22 -0.80 4.15 1.08 -1.64 -2.27 117.51 119.70 2k3r h ILE 20 Ca 0.07 -0.72 -0.03 0.00 -0.39 0.00 0.00 64.86 63.79 2k3r h ILE 20 Cb 0.66 0.79 -0.04 0.00 -3.07 0.00 0.00 36.82 35.17 2k3r h ILE 20 CO 0.05 0.26 0.37 0.25 -0.69 0.00 0.00 178.15 178.39 2k3r h LEU 21 N 0.63 1.07 -0.54 1.44 5.85 -1.27 -0.14 115.31 122.36 2k3r h LEU 21 Ca 0.16 -0.15 0.04 0.00 0.84 0.00 0.00 57.88 58.76 2k3r h LEU 21 Cb 0.24 -0.28 -0.04 0.00 0.37 0.00 0.00 40.66 40.96 2k3r h LEU 21 CO -0.01 0.92 0.30 0.15 -0.34 0.00 0.00 178.44 179.47 2k3r h PHE 22 N 1.15 0.56 -0.63 1.25 3.57 -0.61 0.24 116.94 122.47 2k3r h PHE 22 Ca 0.27 0.02 -0.00 0.00 3.53 0.00 0.00 57.97 61.79 2k3r h PHE 22 Cb 0.15 -0.17 -0.03 0.00 2.79 0.00 0.00 35.95 38.69 2k3r h PHE 22 CO 0.02 0.30 0.39 1.03 -2.23 0.00 0.00 178.31 177.81 2k3r h SER 23 N 0.59 0.76 -0.71 0.41 0.87 -0.78 -2.29 113.55 112.40 2k3r h SER 23 Ca 0.23 -0.05 -0.03 0.00 -1.23 0.00 0.00 61.79 60.70 2k3r h SER 23 Cb 0.08 -0.19 -0.03 0.00 -0.44 0.00 0.00 62.40 61.82 2k3r h SER 23 CO -0.13 0.59 0.32 -0.07 -0.53 0.00 0.00 176.83 177.01 2k3r h LEU 24 N 0.86 0.95 -1.07 2.23 3.38 -0.42 -0.74 115.31 120.49 2k3r h LEU 24 Ca 0.23 -0.15 -0.03 0.00 0.09 0.00 0.00 57.88 58.02 2k3r h LEU 24 Cb -0.03 -0.25 -0.03 0.00 0.09 0.00 0.00 40.66 40.44 2k3r h LEU 24 CO -0.04 0.84 0.27 0.00 0.09 0.00 0.00 178.44 179.59 2k3r h ALA 25 N 1.15 1.27 -0.48 1.53 0.00 -0.45 -0.96 119.26 121.31 2k3r h ALA 25 Ca 0.24 -0.16 -0.07 0.00 0.00 0.00 0.00 54.91 54.92 2k3r h ALA 25 Cb 0.16 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 17.67 2k3r h ALA 25 CO -0.03 0.55 0.01 1.49 0.00 0.00 0.00 179.25 181.27 2k3r h GLU 26 N 0.91 0.85 -0.42 0.00 4.81 -0.81 -2.20 114.58 117.72 2k3r h GLU 26 Ca 0.22 -0.26 -0.04 0.00 -0.13 0.00 0.00 59.36 59.14 2k3r h GLU 26 Cb 0.16 -0.08 -0.02 0.00 0.63 0.00 0.00 28.75 29.44 2k3r h GLU 26 CO -0.02 0.88 0.11 0.00 -0.73 0.00 0.00 179.01 179.25 2k3r h ARG 27 N 0.71 0.66 -0.22 1.92 3.08 -0.79 -3.14 114.38 116.60 2k3r h ARG 27 Ca 0.14 -0.16 -0.07 0.00 0.07 0.00 0.00 59.98 59.96 2k3r h ARG 27 Cb 0.49 -0.09 -0.01 0.00 0.08 0.00 0.00 29.97 30.44 2k3r h ARG 27 CO 0.02 0.67 -0.19 -0.24 -1.07 0.00 0.00 179.97 179.16 2k3r h VAL 28 N 0.53 1.23 0.02 2.04 3.04 -1.21 -3.32 116.25 118.60 2k3r h VAL 28 Ca 0.13 -1.08 0.02 0.00 -1.01 0.00 0.00 66.70 64.76 2k3r h VAL 28 Cb 0.31 1.28 -0.05 0.00 -2.01 0.00 0.00 31.29 30.82 2k3r h VAL 28 CO 0.00 0.34 -0.52 0.15 -1.01 0.00 0.00 177.57 176.53 2k3r h PHE 29 N 0.35 -1.53 -0.13 3.17 3.57 -1.34 0.27 116.94 121.29 2k3r h PHE 29 Ca 0.06 0.05 -0.03 0.00 3.53 0.00 0.00 57.97 61.57 2k3r h PHE 29 Cb 0.54 0.66 -0.01 0.00 2.79 0.00 0.00 35.95 39.94 2k3r h PHE 29 CO 0.01 -0.57 -0.07 -1.00 -2.23 0.00 0.00 178.31 174.46 2k3r h PRO 30 N -0.67 0.20 -0.47 6.41 0.13 -1.71 -2.72 132.00 133.16 2k3r h PRO 30 Ca 0.01 -0.03 -0.03 0.00 -0.87 0.00 0.00 66.00 65.07 2k3r h PRO 30 Cb 0.71 -0.03 -0.02 0.00 0.13 0.00 0.00 31.00 31.79 2k3r h PRO 30 CO -0.34 0.28 0.18 1.88 -0.23 0.00 0.00 178.00 179.78 2k3r h TYR 31 N 0.19 0.73 -1.70 1.56 0.05 -1.21 -3.46 116.97 113.14 2k3r h TYR 31 Ca 0.04 -0.06 0.08 0.00 0.05 0.00 0.00 58.73 58.85 2k3r h TYR 31 Cb 0.25 -0.22 -0.23 0.00 1.01 0.00 0.00 36.73 37.54 2k3r h TYR 31 CO 0.00 0.62 0.16 0.45 -1.05 0.00 0.00 178.16 178.34 2k3r s SER 32 N -5.96 -0.77 0.27 3.88 0.15 0.79 -5.02 113.70 107.04 2k3r s SER 32 Ca -0.13 1.17 -0.01 0.00 0.70 0.00 0.00 55.95 57.69 2k3r s SER 32 Cb 0.11 1.49 0.50 0.00 -1.71 0.00 0.00 66.02 66.42 2k3r s SER 32 CO 0.77 -0.18 1.82 -0.65 1.20 0.00 0.00 173.24 176.20 2k3r h PRO 33 N 6.87 0.86 -0.28 5.44 0.11 -1.79 -2.81 132.00 140.40 2k3r h PRO 33 Ca -0.26 -0.05 -0.09 0.00 0.11 0.00 0.00 66.00 65.71 2k3r h PRO 33 Cb 1.18 -0.19 -0.01 0.00 0.11 0.00 0.00 31.00 32.09 2k3r h PRO 33 CO 0.15 0.57 -0.19 0.93 -0.21 0.00 0.00 178.00 179.25 2k3r h GLU 34 N 0.89 0.63 -0.62 1.05 5.08 -1.93 0.11 114.58 119.78 2k3r h GLU 34 Ca 0.46 -0.30 -0.04 0.00 -1.00 0.00 0.00 59.36 58.48 2k3r h GLU 34 Cb 0.47 -0.00 -0.03 0.00 0.50 0.00 0.00 28.75 29.69 2k3r h GLU 34 CO -0.27 0.89 0.21 -0.07 -1.00 0.00 0.00 179.01 178.77 2k3r h LEU 35 N 0.36 0.88 -1.14 1.33 3.38 -1.91 -3.08 115.31 115.14 2k3r h LEU 35 Ca 0.06 -0.19 -0.04 0.00 0.09 0.00 0.00 57.88 57.79 2k3r h LEU 35 Cb 0.74 -0.23 -0.02 0.00 0.09 0.00 0.00 40.66 41.23 2k3r h LEU 35 CO 0.05 0.84 0.15 0.00 0.09 0.00 0.00 178.44 179.57 2k3r h ALA 36 N 1.08 1.31 -0.36 1.53 0.00 -1.13 -1.02 119.26 120.66 2k3r h ALA 36 Ca 0.20 -0.18 -0.00 0.00 0.00 0.00 0.00 54.91 54.94 2k3r h ALA 36 Cb 0.26 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 17.82 2k3r h ALA 36 CO -0.01 0.50 0.22 -0.22 0.00 0.00 0.00 179.25 179.74 2k3r h LYS 37 N 0.74 0.48 -0.55 0.00 3.11 -0.74 0.10 116.57 119.72 2k3r h LYS 37 Ca 0.17 -0.04 -0.07 0.00 -2.81 0.00 0.00 60.65 57.90 2k3r h LYS 37 Cb 0.23 -0.10 -0.02 0.00 -1.00 0.00 0.00 32.23 31.34 2k3r h LYS 37 CO -0.01 0.35 0.07 0.00 -2.81 0.00 0.00 179.45 177.06 2k3r h ARG 38 N 0.47 0.92 -0.58 1.90 3.08 -1.14 -2.90 114.38 116.14 2k3r h ARG 38 Ca 0.13 -0.26 -0.03 0.00 0.07 0.00 0.00 59.98 59.90 2k3r h ARG 38 Cb -0.01 -0.10 -0.03 0.00 0.08 0.00 0.00 29.97 29.91 2k3r h ARG 38 CO -0.03 0.90 0.26 1.88 -1.07 0.00 0.00 179.97 181.91 2k3r h TYR 39 N 0.81 0.86 -0.42 3.04 -1.99 -0.68 -2.47 116.97 116.11 2k3r h TYR 39 Ca 0.17 -0.05 -0.04 0.00 2.00 0.00 0.00 58.73 60.81 2k3r h TYR 39 Cb 0.43 -0.26 -0.02 0.00 2.00 0.00 0.00 36.73 38.88 2k3r h TYR 39 CO 0.03 0.67 0.12 0.28 -0.00 0.00 0.00 178.16 179.27 2k3r h VAL 40 N 0.79 1.22 -0.16 -2.88 2.07 -0.65 -1.26 116.25 115.39 2k3r h VAL 40 Ca 0.20 -0.75 -0.05 0.00 0.82 0.00 0.00 66.70 66.92 2k3r h VAL 40 Cb 0.16 0.91 -0.01 0.00 -1.52 0.00 0.00 31.29 30.83 2k3r h VAL 40 CO -0.02 0.27 -0.10 -0.33 0.02 0.00 0.00 177.57 177.40 2k3r h GLU 41 N 0.55 0.25 -0.64 1.57 5.08 -1.35 0.75 114.58 120.77 2k3r h GLU 41 Ca 0.14 -0.05 -0.01 0.00 -1.00 0.00 0.00 59.36 58.43 2k3r h GLU 41 Cb 0.28 -0.04 -0.03 0.00 0.50 0.00 0.00 28.75 29.47 2k3r h GLU 41 CO -0.00 0.37 0.35 1.25 -1.00 0.00 0.00 179.01 179.97 2k3r h LEU 42 N 0.24 0.80 -0.66 1.33 5.85 -1.41 0.28 115.31 121.75 2k3r h LEU 42 Ca 0.05 -0.10 -0.06 0.00 0.84 0.00 0.00 57.88 58.62 2k3r h LEU 42 Cb 0.34 -0.20 -0.03 0.00 0.37 0.00 0.00 40.66 41.14 2k3r h LEU 42 CO 0.02 0.67 0.18 0.00 -0.34 0.00 0.00 178.44 178.97 2k3r h ALA 43 N 1.17 0.86 -0.62 1.25 0.00 0.15 0.46 119.26 122.53 2k3r h ALA 43 Ca 0.23 -0.22 -0.04 0.00 0.00 0.00 0.00 54.91 54.87 2k3r h ALA 43 Cb 0.04 -0.25 -0.03 0.00 0.00 0.00 0.00 17.79 17.55 2k3r h ALA 43 CO -0.04 0.56 0.25 -0.07 0.00 0.00 0.00 179.25 179.95 2k3r h LEU 44 N 0.96 0.86 -0.71 0.00 4.07 0.24 0.33 115.31 121.07 2k3r h LEU 44 Ca 0.21 -0.17 -0.04 0.00 0.08 0.00 0.00 57.88 57.95 2k3r h LEU 44 Cb 0.33 -0.22 -0.03 0.00 1.08 0.00 0.00 40.66 41.81 2k3r h LEU 44 CO -0.00 0.80 0.27 -0.07 -1.08 0.00 0.00 178.44 178.36 2k3r h LEU 45 N 0.87 0.99 -0.49 1.67 3.38 -0.47 -2.66 115.31 118.60 2k3r h LEU 45 Ca 0.21 -0.18 -0.02 0.00 0.09 0.00 0.00 57.88 57.98 2k3r h LEU 45 Cb 0.21 -0.26 -0.02 0.00 0.09 0.00 0.00 40.66 40.68 2k3r h LEU 45 CO -0.02 0.90 0.24 0.58 0.09 0.00 0.00 178.44 180.23 2k3r h VAL 46 N 1.02 1.19 -0.63 1.22 2.07 0.21 -2.23 116.25 119.09 2k3r h VAL 46 Ca 0.23 -0.53 -0.02 0.00 0.82 0.00 0.00 66.70 67.20 2k3r h VAL 46 Cb 0.23 0.64 -0.03 0.00 -1.52 0.00 0.00 31.29 30.60 2k3r h VAL 46 CO -0.02 0.21 0.30 -0.61 0.02 0.00 0.00 177.57 177.47 2k3r h GLN 47 N 0.65 0.91 -0.55 1.57 4.15 -0.05 0.74 115.11 122.53 2k3r h GLN 47 Ca 0.17 -0.14 -0.10 0.00 0.77 0.00 0.00 58.65 59.35 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 0.73 -0.05 -0.56 -1.93 0.00 0.00 178.83 177.00 2k3r h GLN 48 N 0.87 1.00 -0.59 1.69 3.07 -1.49 0.27 115.11 119.93 2k3r h GLN 48 Ca 0.22 -0.34 -0.04 0.00 0.09 0.00 0.00 58.65 58.58 2k3r h GLN 48 Cb 0.12 -0.08 -0.03 0.00 0.08 0.00 0.00 27.48 27.58 2k3r h GLN 48 CO -0.03 1.02 0.23 0.87 0.09 0.00 0.00 178.83 181.02 2k3r h LYS 49 N 0.88 0.89 0.00 0.06 1.79 -0.77 -2.57 116.57 116.84 2k3r h LYS 49 Ca 0.15 -0.17 0.00 0.00 -2.18 0.00 0.00 60.65 58.45 2k3r h LYS 49 Cb 0.60 -0.14 0.00 0.00 -1.58 0.00 0.00 32.23 31.11 2k3r h LYS 49 CO 0.04 0.77 0.00 0.00 -1.08 0.00 0.00 179.45 179.17 2k3r n ALA 50 N -2.37 2.07 -3.83 3.86 0.00 0.25 -4.93 120.51 115.55 2k3r n ALA 50 Ca 0.03 -0.03 -0.25 0.00 0.00 0.00 0.00 53.44 53.20 2k3r n ALA 50 Cb 0.17 -1.41 0.02 0.00 0.00 0.00 0.00 19.45 18.22 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 -1.90 -4.57 -4.40 0.00 4.76 0.01 -4.88 118.16 107.18 2k3r n LYS 51 Ca 0.05 0.55 -0.34 0.00 -2.87 0.00 0.00 58.31 55.70 2k3r n LYS 51 Cb 0.32 -5.08 -0.12 0.00 -1.84 0.00 0.00 35.03 28.30 2k3r n LYS 51 CO 0.00 0.00 0.00 0.08 -1.37 0.00 0.00 177.40 176.11 2k3r s VAL 52 N -3.64 3.82 0.13 -0.18 1.01 -0.78 -5.03 120.40 115.74 2k3r s VAL 52 Ca 0.18 -0.38 -0.25 0.00 0.00 0.00 0.00 61.98 61.53 2k3r s VAL 52 Cb -0.09 -2.67 -0.07 0.00 0.00 0.00 0.00 36.38 33.54 2k3r s VAL 52 CO 0.84 0.49 0.78 -0.54 0.00 0.00 0.00 175.10 176.67 2k3r s LYS 53 N 0.42 4.55 -0.26 2.72 1.02 -1.26 -4.83 119.74 122.10 2k3r s LYS 53 Ca -0.04 1.14 -0.03 0.00 0.02 0.00 0.00 55.97 57.07 2k3r s LYS 53 Cb -0.14 -3.29 0.08 0.00 -0.52 0.00 0.00 37.83 33.96 2k3r s LYS 53 CO 0.03 0.49 0.08 0.42 -0.92 0.00 0.00 175.35 175.46 2k3r s ILE 54 N -0.85 0.46 0.22 2.17 1.09 -1.26 -5.03 121.20 118.00 2k3r s ILE 54 Ca 0.37 -0.87 -0.08 0.00 -1.10 0.00 0.00 60.65 58.96 2k3r s ILE 54 Cb -0.22 -1.21 0.16 0.00 -1.06 0.00 0.00 42.46 40.13 2k3r s ILE 54 CO 0.26 -0.50 1.80 -0.65 -0.10 0.00 0.00 174.94 175.75 2k3r h PRO 55 N 8.24 0.67 0.00 2.79 0.11 -2.02 -3.41 132.00 138.38 2k3r h PRO 55 Ca -0.16 -0.04 0.00 0.00 0.11 0.00 0.00 66.00 65.91 2k3r h PRO 55 Cb 1.06 -0.15 0.00 0.00 0.11 0.00 0.00 31.00 32.02 2k3r h PRO 55 CO 0.41 0.45 -0.09 2.89 -0.21 0.00 0.00 178.00 181.44 2k3r n ARG 56 N -4.79 4.78 -0.18 1.05 1.85 -1.26 -4.66 116.66 113.45 2k3r n ARG 56 Ca 0.10 0.00 -0.08 0.00 -1.00 0.00 0.00 57.85 56.87 2k3r n ARG 56 Cb 0.21 -0.55 0.01 0.00 -1.05 0.00 0.00 32.46 31.09 2k3r n ARG 56 CO 0.00 0.00 0.00 0.87 -0.01 0.00 0.00 177.63 178.49 2k3r h LYS 57 N 0.00 0.73 0.00 2.89 1.57 -1.97 0.39 116.57 120.19 2k3r h LYS 57 Ca 0.00 -0.11 -0.37 0.00 -1.87 0.00 0.00 60.65 58.30 2k3r h LYS 57 Cb 0.01 -0.13 -0.07 0.00 0.08 0.00 0.00 32.23 32.12 2k3r h LYS 57 CO 0.00 0.61 -2.36 0.91 -0.57 0.00 0.00 179.45 178.04 2k3r n TRP 58 N -4.60 0.07 -0.14 -1.35 7.02 -1.26 -4.31 117.44 112.88 2k3r n TRP 58 Ca 0.02 0.02 -0.09 0.00 -1.02 0.00 0.00 57.50 56.43 2k3r n TRP 58 Cb 0.12 -1.01 -0.01 0.00 -2.42 0.00 0.00 31.31 27.99 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 0.64 -0.02 -0.99 3.64 -1.74 -1.99 116.57 116.11 2k3r h LYS 59 Ca -0.54 -0.15 0.00 0.00 -1.27 0.00 0.00 60.65 58.70 2k3r h LYS 59 Cb 2.17 -0.09 0.00 0.00 -0.41 0.00 0.00 32.23 33.90 2k3r h LYS 59 CO 0.01 0.65 -0.24 0.54 -2.27 0.00 0.00 179.45 178.14 2k3r n ARG 60 N -4.58 1.39 -2.34 1.90 5.12 0.11 -4.52 116.66 113.74 2k3r n ARG 60 Ca -0.00 -1.02 -0.26 0.00 -1.93 0.00 0.00 57.85 54.64 2k3r n ARG 60 Cb 0.19 -1.48 0.01 0.00 -1.16 0.00 0.00 32.46 30.02 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 0.09 3.45 -3.85 5.56 1.74 -0.75 -4.91 116.66 117.98 2k3r n ARG 61 Ca 0.13 -4.38 -0.09 0.00 -0.77 0.00 0.00 57.85 52.73 2k3r n ARG 61 Cb 0.44 -2.24 -0.07 0.00 -1.02 0.00 0.00 32.46 29.57 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 -3.55 0.16 0.18 -1.55 1.13 -1.19 -1.12 117.35 111.41 2k3r s TYR 62 Ca 0.49 -0.57 -0.16 0.00 -1.41 0.00 0.00 57.07 55.42 2k3r s TYR 62 Cb 0.40 -0.02 -0.07 0.00 -1.10 0.00 0.00 41.96 41.17 2k3r s TYR 62 CO -0.12 -0.60 0.62 0.00 -2.51 0.00 0.00 175.55 172.94 2k3r h LYS 64 N 3.43 0.95 0.00 0.00 1.57 -1.98 0.07 116.57 120.60 2k3r h LYS 64 Ca -0.48 -0.19 -0.18 0.00 -1.87 0.00 0.00 60.65 57.92 2k3r h LYS 64 Cb 1.19 -0.14 -0.03 0.00 0.08 0.00 0.00 32.23 33.33 2k3r h LYS 64 CO 0.66 0.83 -1.06 -0.22 -0.57 0.00 0.00 179.45 179.09 2k3r h LYS 65 N 0.88 0.00 -0.05 3.15 3.64 -2.00 -3.41 116.57 118.79 2k3r h LYS 65 Ca 0.20 0.00 -0.17 0.00 -1.27 0.00 0.00 60.65 59.42 2k3r h LYS 65 Cb 0.26 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 32.07 2k3r h LYS 65 CO -0.01 0.86 -0.70 0.00 -2.27 0.00 0.00 179.45 177.32 2k3r n HIS 67 N -3.80 -1.50 -4.39 0.00 8.25 0.01 -4.78 115.22 109.02 2k3r n HIS 67 Ca -0.03 0.58 -0.23 0.00 -0.26 0.00 0.00 57.72 57.78 2k3r n HIS 67 Cb 0.69 -3.76 -0.13 0.00 1.12 0.00 0.00 29.99 27.90 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 -3.24 1.59 -0.22 -1.41 0.00 -1.26 -4.25 121.76 112.97 2k3r s ALA 68 Ca 0.15 -1.08 -0.29 0.00 0.00 0.00 0.00 51.96 50.74 2k3r s ALA 68 Cb -0.02 -0.24 -0.02 0.00 0.00 0.00 0.00 23.12 22.84 2k3r s ALA 68 CO 0.47 0.32 1.43 0.12 0.00 0.00 0.00 175.76 178.10 2k3r s PHE 69 N -1.02 2.46 -0.84 0.00 5.36 -1.25 -2.20 117.98 120.50 2k3r s PHE 69 Ca 0.05 0.73 -0.18 0.00 -0.96 0.00 0.00 56.93 56.57 2k3r s PHE 69 Cb -0.09 -3.85 0.14 0.00 -0.34 0.00 0.00 43.02 38.88 2k3r s PHE 69 CO 0.03 -2.31 0.98 -1.17 -1.46 0.00 0.00 175.22 171.29 2k3r s LEU 70 N 4.44 5.39 -0.09 6.12 1.98 -0.28 -4.87 118.68 131.37 2k3r s LEU 70 Ca 0.62 -2.00 -0.01 0.00 -2.89 0.00 0.00 54.13 49.85 2k3r s LEU 70 Cb -0.22 -2.35 0.03 0.00 0.66 0.00 0.00 46.19 44.31 2k3r s LEU 70 CO 0.24 -1.00 -0.04 -0.69 -1.89 0.00 0.00 176.35 172.97 2k3r s VAL 71 N 2.29 0.71 0.48 1.68 1.01 -1.26 -4.87 120.40 120.43 2k3r s VAL 71 Ca 0.26 -0.09 -0.24 0.00 0.00 0.00 0.00 61.98 61.91 2k3r s VAL 71 Cb -0.10 -0.79 -0.07 0.00 0.00 0.00 0.00 36.38 35.42 2k3r s VAL 71 CO -0.06 0.31 1.37 -2.84 0.00 0.00 0.00 175.10 173.89 2k3r s PRO 72 N 1.81 3.55 0.00 2.72 0.02 -1.26 -3.34 135.00 138.50 2k3r s PRO 72 Ca 0.05 2.29 0.00 0.00 0.02 0.00 0.00 61.00 63.36 2k3r s PRO 72 Cb -0.12 -2.53 0.00 0.00 0.02 0.00 0.00 34.50 31.87 2k3r s PRO 72 CO -0.07 -0.88 0.00 0.41 -0.33 0.00 0.00 177.00 176.13 2k3r n GLY 73 N 0.63 3.39 0.13 0.52 0.00 0.62 -4.91 105.19 105.56 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 -1.74 0.00 1.00 -0.61 5.41 -1.21 -4.78 119.36 117.43 2k3r n ILE 74 Ca 0.00 0.16 0.11 0.00 1.00 0.00 0.00 62.75 64.02 2k3r n ILE 74 Cb 0.00 -1.08 0.03 0.00 -0.71 0.00 0.00 39.64 37.88 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 -1.87 2.36 -3.65 4.38 6.94 -1.26 -4.73 115.26 117.44 2k3r n ASN 75 Ca 0.00 -1.68 -0.14 0.00 -0.02 0.00 0.00 54.58 52.73 2k3r n ASN 75 Cb 0.00 0.32 -0.07 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 -2.32 -1.17 0.03 -2.53 0.00 -1.25 0.85 121.76 115.37 2k3r s ALA 76 Ca 0.22 0.62 0.05 0.00 0.00 0.00 0.00 51.96 52.85 2k3r s ALA 76 Cb 0.19 0.16 -0.02 0.00 0.00 0.00 0.00 23.12 23.45 2k3r s ALA 76 CO 0.48 -0.37 -0.16 0.50 0.00 0.00 0.00 175.76 176.21 2k3r s ARG 77 N -1.73 1.09 -0.06 0.00 3.52 0.43 0.23 118.95 122.42 2k3r s ARG 77 Ca -0.10 -0.76 0.04 0.00 -0.13 0.00 0.00 55.73 54.79 2k3r s ARG 77 Cb -0.02 -1.11 -0.00 0.00 -1.56 0.00 0.00 34.95 32.25 2k3r s ARG 77 CO 0.03 0.28 -0.20 0.54 -0.81 0.00 0.00 175.30 175.15 2k3r s VAL 78 N -0.74 1.66 -0.17 7.11 0.11 -1.26 -0.66 120.40 126.45 2k3r s VAL 78 Ca 0.04 -0.82 -0.05 0.00 -2.93 0.00 0.00 61.98 58.22 2k3r s VAL 78 Cb -0.08 -1.44 -0.03 0.00 -1.53 0.00 0.00 36.38 33.31 2k3r s VAL 78 CO 0.01 0.47 -0.00 -0.60 -3.33 0.00 0.00 175.10 171.65 2k3r s ARG 79 N 0.18 3.76 -0.31 1.54 3.52 -0.58 -4.94 118.95 122.12 2k3r s ARG 79 Ca -0.09 -0.47 -0.09 0.00 -0.13 0.00 0.00 55.73 54.95 2k3r s ARG 79 Cb -0.14 -3.04 -0.01 0.00 -1.56 0.00 0.00 34.95 30.20 2k3r s ARG 79 CO 0.04 0.21 0.14 -0.51 -0.81 0.00 0.00 175.30 174.38 2k3r s LEU 80 N 0.48 4.05 0.06 -0.88 1.02 -1.26 -1.88 118.68 120.27 2k3r s LEU 80 Ca -0.01 -0.50 -0.15 0.00 0.02 0.00 0.00 54.13 53.48 2k3r s LEU 80 Cb -0.14 -1.99 -0.06 0.00 0.02 0.00 0.00 46.19 44.02 2k3r s LEU 80 CO 0.02 -0.18 0.48 -0.13 0.02 0.00 0.00 176.35 176.56 2k3r s ARG 81 N 1.61 3.98 0.00 1.70 0.52 -0.67 -5.04 118.95 121.05 2k3r s ARG 81 Ca 0.05 0.48 0.00 0.00 -0.52 0.00 0.00 55.73 55.74 2k3r s ARG 81 Cb -0.17 -3.14 0.00 0.00 0.52 0.00 0.00 34.95 32.17 2k3r s ARG 81 CO 0.06 0.62 0.00 1.04 0.02 0.00 0.00 175.30 177.04 2k3r n GLN 82 N 1.46 -0.99 -2.37 3.54 6.02 -1.26 -4.40 117.38 119.38 2k3r n GLN 82 Ca -0.10 0.00 -0.38 0.00 -0.01 0.00 0.00 57.00 56.51 2k3r n GLN 82 Cb 0.52 0.00 -0.03 0.00 1.02 0.00 0.00 30.24 31.74 2k3r n GLN 82 CO 0.00 0.00 0.00 0.15 -1.01 0.00 0.00 177.06 176.20 2k3r s LYS 83 N -2.48 3.11 0.00 -1.09 1.02 -1.26 -4.74 119.74 114.30 2k3r s LYS 83 Ca 0.00 -0.40 0.00 0.00 0.02 0.00 0.00 55.97 55.59 2k3r s LYS 83 Cb 0.00 -4.78 0.00 0.00 -0.52 0.00 0.00 37.83 32.53 2k3r s LYS 83 CO 0.00 -2.50 0.00 2.89 -0.92 0.00 0.00 175.35 174.82 2k3r n ARG 84 N 9.08 2.83 -2.42 1.68 1.85 -1.26 -5.04 116.66 123.39 2k3r n ARG 84 Ca 0.23 0.00 -0.41 0.00 -1.00 0.00 0.00 57.85 56.67 2k3r n ARG 84 Cb 0.50 0.00 -0.03 0.00 -1.05 0.00 0.00 32.46 31.88 2k3r n ARG 84 CO 0.00 0.00 0.00 -1.64 -0.01 0.00 0.00 177.63 175.98 2k3r s MET 85 N 1.70 3.23 0.46 2.89 -1.94 -1.26 -4.91 119.30 119.47 2k3r s MET 85 Ca 0.00 0.28 -0.25 0.00 -1.71 0.00 0.00 55.69 54.01 2k3r s MET 85 Cb 0.00 -4.15 -0.08 0.00 2.01 0.00 0.00 34.83 32.61 2k3r s MET 85 CO 0.00 -2.04 1.40 -2.14 -0.01 0.00 0.00 175.02 172.23 2k3r s PRO 86 N 5.65 3.64 0.00 2.03 0.02 -1.06 -4.87 135.00 140.41 2k3r s PRO 86 Ca 0.48 2.36 0.01 0.00 0.02 0.00 0.00 61.00 63.87 2k3r s PRO 86 Cb -0.10 -2.61 -0.00 0.00 0.02 0.00 0.00 34.50 31.81 2k3r s PRO 86 CO 0.22 -0.83 -0.03 -1.01 -0.33 0.00 0.00 177.00 175.02 2k3r s HIS 87 N -1.23 0.22 -0.06 6.54 3.76 -1.26 -0.31 115.29 122.95 2k3r s HIS 87 Ca 0.62 -0.07 0.04 0.00 -0.15 0.00 0.00 55.06 55.50 2k3r s HIS 87 Cb -0.42 -0.14 -0.00 0.00 1.11 0.00 0.00 32.58 33.12 2k3r s HIS 87 CO 0.54 -0.01 -0.20 0.96 -0.85 0.00 0.00 174.74 175.18 2k3r s ILE 88 N -0.15 1.67 -0.11 0.60 -4.36 0.74 -1.66 121.20 117.92 2k3r s ILE 88 Ca -0.00 -0.83 0.03 0.00 -0.26 0.00 0.00 60.65 59.58 2k3r s ILE 88 Cb -0.02 -1.44 -0.01 0.00 1.25 0.00 0.00 42.46 42.24 2k3r s ILE 88 CO -0.00 0.47 -0.20 0.68 0.24 0.00 0.00 174.94 176.14 2k3r s VAL 89 N 0.16 2.45 -0.10 8.37 -7.23 -0.79 0.69 120.40 123.96 2k3r s VAL 89 Ca -0.09 -0.88 0.04 0.00 -1.81 0.00 0.00 61.98 59.23 2k3r s VAL 89 Cb -0.14 -1.97 -0.00 0.00 0.56 0.00 0.00 36.38 34.82 2k3r s VAL 89 CO 0.04 0.55 -0.23 -0.69 -0.31 0.00 0.00 175.10 174.46 2k3r s VAL 90 N 0.28 2.10 -0.13 1.32 1.01 0.35 -1.53 120.40 123.82 2k3r s VAL 90 Ca -0.14 -1.00 0.02 0.00 0.00 0.00 0.00 61.98 60.85 2k3r s VAL 90 Cb -0.17 -1.80 0.01 0.00 0.00 0.00 0.00 36.38 34.42 2k3r s VAL 90 CO 0.07 0.56 -0.18 -1.59 0.00 0.00 0.00 175.10 173.96 2k3r s LYS 91 N 0.36 2.59 -0.17 2.72 0.00 0.17 0.78 119.74 126.19 2k3r s LYS 91 Ca -0.18 -0.70 -0.02 0.00 0.00 0.00 0.00 55.97 55.07 2k3r s LYS 91 Cb -0.18 -2.15 -0.01 0.00 0.00 0.00 0.00 37.83 35.49 2k3r s LYS 91 CO 0.08 -0.05 -0.08 0.00 0.00 0.00 0.00 175.35 175.30 2k3r h LEU 93 N 7.31 1.11 -1.13 0.00 3.38 0.14 0.27 115.31 126.40 2k3r h LEU 93 Ca -0.34 -0.17 -0.04 0.00 0.09 0.00 0.00 57.88 57.42 2k3r h LEU 93 Cb 1.19 -0.29 -0.03 0.00 0.09 0.00 0.00 40.66 41.62 2k3r h LEU 93 CO 0.59 0.98 0.17 -0.33 0.09 0.00 0.00 178.44 179.94 2k3r h GLU 94 N 1.17 0.79 0.09 1.13 5.08 -1.94 0.10 114.58 121.00 2k3r h GLU 94 Ca 0.27 -0.14 -0.26 0.00 -1.00 0.00 0.00 59.36 58.23 2k3r h GLU 94 Cb 0.21 -0.13 0.00 0.00 0.50 0.00 0.00 28.75 29.34 2k3r h GLU 94 CO -0.02 0.68 -1.15 0.00 -1.00 0.00 0.00 179.01 177.52 2k3r n GLY 96 N 1.37 0.54 3.36 0.00 0.00 0.88 -5.02 105.19 106.32 2k3r n GLY 96 Ca -0.07 -0.24 -0.28 0.00 0.00 0.00 0.00 46.02 45.43 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 2.22 -0.19 1.61 3.76 -1.20 -4.91 115.29 114.58 2k3r s HIS 97 Ca 0.00 -0.39 -0.07 0.00 -0.15 0.00 0.00 55.06 54.45 2k3r s HIS 97 Cb 0.00 -1.23 -0.04 0.00 1.11 0.00 0.00 32.58 32.42 2k3r s HIS 97 CO 0.00 0.27 0.05 -1.50 -0.85 0.00 0.00 174.74 172.71 2k3r s ILE 98 N -1.01 4.62 -0.05 0.60 1.10 -1.26 -1.80 121.20 123.40 2k3r s ILE 98 Ca 0.12 -0.09 0.03 0.00 -0.51 0.00 0.00 60.65 60.20 2k3r s ILE 98 Cb -0.10 -3.09 -0.03 0.00 0.15 0.00 0.00 42.46 39.39 2k3r s ILE 98 CO 0.05 0.44 -0.13 -0.04 -2.11 0.00 0.00 174.94 173.15 2k3r s MET 99 N 0.58 2.56 -0.14 3.50 -1.94 0.23 -4.96 119.30 119.13 2k3r s MET 99 Ca 0.03 -0.67 -0.06 0.00 -1.71 0.00 0.00 55.69 53.27 2k3r s MET 99 Cb -0.13 -2.41 -0.04 0.00 2.01 0.00 0.00 34.83 34.25 2k3r s MET 99 CO 0.01 0.62 0.08 1.03 -0.01 0.00 0.00 175.02 176.76 2k3r s ARG 100 N -0.72 3.60 -0.33 2.03 0.52 -1.26 0.13 118.95 122.92 2k3r s ARG 100 Ca 0.11 -0.27 0.01 0.00 -0.52 0.00 0.00 55.73 55.06 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 0.54 0.09 0.71 0.02 0.00 0.00 175.30 176.67 2k3r s TYR 101 N -0.38 2.53 0.47 -0.53 1.51 0.22 -4.98 117.35 116.19 2k3r s TYR 101 Ca 0.10 -2.28 -0.24 0.00 -1.01 0.00 0.00 57.07 53.64 2k3r s TYR 101 Cb -0.12 -2.21 -0.07 0.00 -0.11 0.00 0.00 41.96 39.45 2k3r s TYR 101 CO 0.02 -0.90 1.35 -2.14 -1.11 0.00 0.00 175.55 172.77 2k3r s PRO 102 N 1.26 3.58 0.02 -1.71 0.02 -1.26 -0.19 135.00 136.72 2k3r s PRO 102 Ca 0.11 2.24 0.00 0.00 0.02 0.00 0.00 61.00 63.37 2k3r s PRO 102 Cb -0.18 -2.53 -0.02 0.00 0.02 0.00 0.00 34.50 31.79 2k3r s PRO 102 CO -0.17 -0.84 -0.03 -0.47 -0.33 0.00 0.00 177.00 175.16 2k3r s TYR 103 N -1.28 0.26 -0.09 6.54 5.04 0.58 -4.91 117.35 123.50 2k3r s TYR 103 Ca 0.64 -0.46 0.04 0.00 -2.44 0.00 0.00 57.07 54.85 2k3r s TYR 103 Cb -0.40 -0.18 0.00 0.00 0.35 0.00 0.00 41.96 41.73 2k3r s TYR 103 CO 0.50 -0.16 -0.20 0.42 -1.34 0.00 0.00 175.55 174.77 2k3r s ILE 104 N -1.25 1.76 -2.62 3.14 -1.09 -1.26 -2.57 121.20 117.30 2k3r s ILE 104 Ca -0.13 -0.85 0.27 0.00 -2.23 0.00 0.00 60.65 57.71 2k3r s ILE 104 Cb -0.09 -1.54 0.46 0.00 -1.58 0.00 0.00 42.46 39.72 2k3r s ILE 104 CO -0.01 0.49 1.62 0.29 -1.23 0.00 0.00 174.94 176.11