#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 1.00 -0.49 1.64 4.81 -2.04 -3.10 114.58 116.40 2k3r h GLU 16 Ca 0.00 -0.30 -0.03 0.00 -0.13 0.00 0.00 59.36 58.90 2k3r h GLU 16 Cb 0.00 -0.10 -0.02 0.00 0.63 0.00 0.00 28.75 29.26 2k3r h GLU 16 CO 0.00 0.98 0.19 -0.09 -0.73 0.00 0.00 179.01 179.36 2k3r h ARG 17 N 0.92 0.73 -0.37 1.92 2.43 -2.04 -2.75 114.38 115.22 2k3r h ARG 17 Ca 0.17 -0.14 -0.11 0.00 -0.81 0.00 0.00 59.98 59.09 2k3r h ARG 17 Cb 0.53 -0.12 -0.01 0.00 -0.42 0.00 0.00 29.97 29.95 2k3r h ARG 17 CO 0.03 0.66 -0.22 0.97 -1.51 0.00 0.00 179.97 179.90 2k3r h ILE 18 N 0.65 1.27 -0.46 1.20 2.10 -1.98 -2.92 117.51 117.37 2k3r h ILE 18 Ca 0.16 -1.31 -0.04 0.00 1.08 0.00 0.00 64.86 64.75 2k3r h ILE 18 Cb 0.20 1.22 -0.02 0.00 -1.09 0.00 0.00 36.82 37.13 2k3r h ILE 18 CO -0.01 0.44 0.13 0.44 -1.08 0.00 0.00 178.15 178.06 2k3r h ASP 19 N 0.64 0.63 -0.54 2.19 3.32 -1.44 -1.42 116.42 119.80 2k3r h ASP 19 Ca 0.09 -0.09 -0.04 0.00 0.02 0.00 0.00 57.03 57.01 2k3r h ASP 19 Cb 0.71 -0.16 -0.02 0.00 0.22 0.00 0.00 39.33 40.07 2k3r h ASP 19 CO 0.05 0.62 0.20 0.40 -1.72 0.00 0.00 179.24 178.79 2k3r h ILE 20 N 0.67 1.22 -0.77 0.35 2.04 -1.30 -1.84 117.51 117.89 2k3r h ILE 20 Ca 0.15 -0.72 -0.03 0.00 1.00 0.00 0.00 64.86 65.27 2k3r h ILE 20 Cb 0.23 0.68 -0.04 0.00 -0.74 0.00 0.00 36.82 36.95 2k3r h ILE 20 CO -0.01 0.27 0.37 -0.07 0.00 0.00 0.00 178.15 178.71 2k3r h LEU 21 N 0.74 1.01 -0.34 1.44 3.38 -1.42 -2.13 115.31 117.98 2k3r h LEU 21 Ca 0.18 -0.14 0.00 0.00 0.09 0.00 0.00 57.88 58.02 2k3r h LEU 21 Cb 0.23 -0.26 -0.02 0.00 0.09 0.00 0.00 40.66 40.70 2k3r h LEU 21 CO -0.01 0.87 0.23 0.15 0.09 0.00 0.00 178.44 179.76 2k3r h PHE 22 N 1.09 0.43 -0.74 1.13 3.57 -0.76 0.26 116.94 121.94 2k3r h PHE 22 Ca 0.26 0.01 -0.04 0.00 3.53 0.00 0.00 57.97 61.74 2k3r h PHE 22 Cb 0.12 -0.15 -0.03 0.00 2.79 0.00 0.00 35.95 38.68 2k3r h PHE 22 CO 0.01 0.28 0.32 0.66 -2.23 0.00 0.00 178.31 177.34 2k3r h SER 23 N 0.47 1.00 -0.65 0.41 4.64 -1.09 -1.39 113.55 116.94 2k3r h SER 23 Ca 0.13 -0.16 -0.04 0.00 -0.47 0.00 0.00 61.79 61.24 2k3r h SER 23 Cb -0.05 -0.26 -0.03 0.00 -0.31 0.00 0.00 62.40 61.75 2k3r h SER 23 CO -0.03 0.88 0.24 -0.07 -0.87 0.00 0.00 176.83 176.98 2k3r h LEU 24 N 1.05 0.92 -0.94 5.97 3.38 -1.21 -2.20 115.31 122.28 2k3r h LEU 24 Ca 0.25 -0.18 -0.05 0.00 0.09 0.00 0.00 57.88 57.99 2k3r h LEU 24 Cb 0.18 -0.24 -0.03 0.00 0.09 0.00 0.00 40.66 40.66 2k3r h LEU 24 CO -0.02 0.85 0.22 0.00 0.09 0.00 0.00 178.44 179.58 2k3r h ALA 25 N 1.10 1.14 -0.47 1.53 0.00 -0.15 -1.50 119.26 120.92 2k3r h ALA 25 Ca 0.21 -0.20 -0.08 0.00 0.00 0.00 0.00 54.91 54.85 2k3r h ALA 25 Cb 0.24 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 17.75 2k3r h ALA 25 CO -0.01 0.60 -0.03 1.49 0.00 0.00 0.00 179.25 181.30 2k3r h GLU 26 N 0.97 0.84 -0.39 0.00 4.81 -1.00 -1.98 114.58 117.84 2k3r h GLU 26 Ca 0.22 -0.28 -0.05 0.00 -0.13 0.00 0.00 59.36 59.12 2k3r h GLU 26 Cb 0.25 -0.07 -0.02 0.00 0.63 0.00 0.00 28.75 29.55 2k3r h GLU 26 CO -0.01 0.90 0.06 -0.09 -0.73 0.00 0.00 179.01 179.14 2k3r h ARG 27 N 0.69 0.64 -0.62 1.92 2.43 -1.03 -3.29 114.38 115.12 2k3r h ARG 27 Ca 0.13 -0.17 -0.09 0.00 -0.81 0.00 0.00 59.98 59.04 2k3r h ARG 27 Cb 0.54 -0.07 -0.02 0.00 -0.42 0.00 0.00 29.97 29.99 2k3r h ARG 27 CO 0.03 0.70 0.05 -0.24 -1.51 0.00 0.00 179.97 179.00 2k3r h VAL 28 N 0.48 1.26 -0.25 0.20 3.04 -1.35 -3.27 116.25 116.36 2k3r h VAL 28 Ca 0.12 -1.08 0.05 0.00 -1.01 0.00 0.00 66.70 64.77 2k3r h VAL 28 Cb 0.37 0.73 -0.08 0.00 -2.01 0.00 0.00 31.29 30.30 2k3r h VAL 28 CO 0.01 0.40 -0.47 0.15 -1.01 0.00 0.00 177.57 176.64 2k3r h PHE 29 N 0.97 -1.39 -0.11 3.17 3.57 -1.42 0.14 116.94 121.88 2k3r h PHE 29 Ca 0.18 0.06 -0.02 0.00 3.53 0.00 0.00 57.97 61.73 2k3r h PHE 29 Cb 0.49 0.64 -0.01 0.00 2.79 0.00 0.00 35.95 39.86 2k3r h PHE 29 CO 0.03 -0.49 -0.01 -1.00 -2.23 0.00 0.00 178.31 174.62 2k3r h PRO 30 N -0.46 0.16 -0.42 6.41 0.13 -1.70 -2.85 132.00 133.27 2k3r h PRO 30 Ca 0.08 -0.02 -0.02 0.00 -0.87 0.00 0.00 66.00 65.17 2k3r h PRO 30 Cb 0.63 -0.03 -0.02 0.00 0.13 0.00 0.00 31.00 31.71 2k3r h PRO 30 CO -0.49 0.18 0.18 1.88 -0.23 0.00 0.00 178.00 179.53 2k3r h TYR 31 N 0.16 0.62 -1.58 1.56 0.05 -1.14 -3.46 116.97 113.19 2k3r h TYR 31 Ca 0.04 -0.04 0.12 0.00 0.05 0.00 0.00 58.73 58.90 2k3r h TYR 31 Cb 0.13 -0.19 -0.22 0.00 1.01 0.00 0.00 36.73 37.46 2k3r h TYR 31 CO 0.00 0.53 0.03 -1.12 -1.05 0.00 0.00 178.16 176.55 2k3r s SER 32 N -5.84 -0.90 0.31 3.88 0.01 0.33 -5.02 113.70 106.47 2k3r s SER 32 Ca -0.13 1.24 0.04 0.00 1.31 0.00 0.00 55.95 58.41 2k3r s SER 32 Cb 0.10 2.00 0.65 0.00 0.21 0.00 0.00 66.02 68.98 2k3r s SER 32 CO 0.75 -0.17 1.86 -0.65 0.41 0.00 0.00 173.24 175.44 2k3r h PRO 33 N 7.73 0.86 -0.33 12.44 0.11 -1.81 -2.27 132.00 148.75 2k3r h PRO 33 Ca -0.17 -0.05 -0.06 0.00 0.11 0.00 0.00 66.00 65.82 2k3r h PRO 33 Cb 1.11 -0.19 -0.01 0.00 0.11 0.00 0.00 31.00 32.02 2k3r h PRO 33 CO 0.10 0.57 -0.05 0.93 -0.21 0.00 0.00 178.00 179.34 2k3r h GLU 34 N 0.89 0.61 -0.62 1.05 5.08 -1.94 0.83 114.58 120.48 2k3r h GLU 34 Ca 0.46 -0.22 -0.05 0.00 -1.00 0.00 0.00 59.36 58.56 2k3r h GLU 34 Cb 0.53 -0.04 -0.03 0.00 0.50 0.00 0.00 28.75 29.71 2k3r h GLU 34 CO -0.23 0.77 0.21 -0.07 -1.00 0.00 0.00 179.01 178.69 2k3r h LEU 35 N 0.39 0.89 -1.33 1.33 3.38 -1.88 -2.85 115.31 115.24 2k3r h LEU 35 Ca 0.09 -0.20 -0.02 0.00 0.09 0.00 0.00 57.88 57.84 2k3r h LEU 35 Cb 0.53 -0.23 -0.02 0.00 0.09 0.00 0.00 40.66 41.02 2k3r h LEU 35 CO 0.03 0.85 0.18 0.00 0.09 0.00 0.00 178.44 179.58 2k3r h ALA 36 N 1.08 1.48 -0.40 1.53 0.00 -0.98 0.14 119.26 122.11 2k3r h ALA 36 Ca 0.20 -0.12 0.00 0.00 0.00 0.00 0.00 54.91 54.99 2k3r h ALA 36 Cb 0.27 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 17.85 2k3r h ALA 36 CO -0.01 0.40 0.26 -0.22 0.00 0.00 0.00 179.25 179.68 2k3r h LYS 37 N 0.63 0.52 -0.32 0.00 3.11 -0.62 -0.58 116.57 119.31 2k3r h LYS 37 Ca 0.15 -0.03 -0.03 0.00 -2.81 0.00 0.00 60.65 57.93 2k3r h LYS 37 Cb 0.13 -0.12 -0.01 0.00 -1.00 0.00 0.00 32.23 31.23 2k3r h LYS 37 CO -0.02 0.35 0.07 0.00 -2.81 0.00 0.00 179.45 177.05 2k3r h ARG 38 N 0.54 0.52 -0.30 1.90 3.08 -0.85 -2.11 114.38 117.16 2k3r h ARG 38 Ca 0.14 -0.13 -0.03 0.00 0.07 0.00 0.00 59.98 60.04 2k3r h ARG 38 Cb -0.06 -0.07 -0.01 0.00 0.08 0.00 0.00 29.97 29.91 2k3r h ARG 38 CO -0.03 0.59 0.08 1.88 -1.07 0.00 0.00 179.97 181.41 2k3r h TYR 39 N 0.37 0.49 -0.42 3.04 0.05 -1.10 -1.99 116.97 117.41 2k3r h TYR 39 Ca 0.10 -0.06 -0.04 0.00 0.05 0.00 0.00 58.73 58.78 2k3r h TYR 39 Cb 0.30 -0.14 -0.02 0.00 1.01 0.00 0.00 36.73 37.89 2k3r h TYR 39 CO 0.02 0.53 0.09 0.28 -1.05 0.00 0.00 178.16 178.03 2k3r h VAL 40 N 0.31 1.23 -0.19 -2.88 2.07 -1.10 -2.20 116.25 113.49 2k3r h VAL 40 Ca 0.09 -0.82 -0.06 0.00 0.82 0.00 0.00 66.70 66.74 2k3r h VAL 40 Cb 0.28 0.97 -0.01 0.00 -1.52 0.00 0.00 31.29 31.01 2k3r h VAL 40 CO 0.00 0.28 -0.13 -0.08 0.02 0.00 0.00 177.57 177.66 2k3r h GLU 41 N 0.54 0.31 -0.59 1.57 4.81 -1.21 0.71 114.58 120.72 2k3r h GLU 41 Ca 0.13 -0.08 -0.01 0.00 -0.13 0.00 0.00 59.36 59.27 2k3r h GLU 41 Cb 0.33 -0.04 -0.03 0.00 0.63 0.00 0.00 28.75 29.64 2k3r h GLU 41 CO 0.00 0.45 0.33 1.25 -0.73 0.00 0.00 179.01 180.31 2k3r h LEU 42 N 0.29 0.73 -0.70 1.64 5.85 -1.41 -2.09 115.31 119.62 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 0.41 -0.18 -0.03 0.00 0.37 0.00 0.00 40.66 41.23 2k3r h LEU 42 CO 0.02 0.60 0.17 0.00 -0.34 0.00 0.00 178.44 178.89 2k3r h ALA 43 N 1.15 0.92 -0.66 1.25 0.00 0.91 -0.85 119.26 121.99 2k3r h ALA 43 Ca 0.21 -0.25 -0.04 0.00 0.00 0.00 0.00 54.91 54.83 2k3r h ALA 43 Cb 0.03 -0.27 -0.03 0.00 0.00 0.00 0.00 17.79 17.53 2k3r h ALA 43 CO -0.03 0.65 0.25 -0.07 0.00 0.00 0.00 179.25 180.04 2k3r h LEU 44 N 1.06 0.92 -0.68 0.00 4.07 -0.41 0.42 115.31 120.69 2k3r h LEU 44 Ca 0.22 -0.18 -0.03 0.00 0.08 0.00 0.00 57.88 57.97 2k3r h LEU 44 Cb 0.38 -0.24 -0.03 0.00 1.08 0.00 0.00 40.66 41.85 2k3r h LEU 44 CO 0.00 0.85 0.30 0.25 -1.08 0.00 0.00 178.44 178.77 2k3r h LEU 45 N 0.93 0.91 -0.51 1.67 6.46 -1.09 -2.15 115.31 121.53 2k3r h LEU 45 Ca 0.22 -0.15 -0.02 0.00 -0.12 0.00 0.00 57.88 57.81 2k3r h LEU 45 Cb 0.23 -0.23 -0.02 0.00 -0.73 0.00 0.00 40.66 39.90 2k3r h LEU 45 CO -0.01 0.80 0.25 0.58 -0.62 0.00 0.00 178.44 179.44 2k3r h VAL 46 N 0.95 1.19 -0.63 1.05 2.07 -0.91 -2.92 116.25 117.04 2k3r h VAL 46 Ca 0.23 -0.52 -0.02 0.00 0.82 0.00 0.00 66.70 67.21 2k3r h VAL 46 Cb 0.16 0.60 -0.03 0.00 -1.52 0.00 0.00 31.29 30.50 2k3r h VAL 46 CO -0.02 0.21 0.32 -0.61 0.02 0.00 0.00 177.57 177.48 2k3r h GLN 47 N 0.68 0.90 -0.58 1.57 4.15 0.39 0.52 115.11 122.74 2k3r h GLN 47 Ca 0.18 -0.13 -0.09 0.00 0.77 0.00 0.00 58.65 59.38 2k3r h GLN 47 Cb 0.10 -0.17 -0.02 0.00 0.21 0.00 0.00 27.48 27.60 2k3r h GLN 47 CO -0.02 0.71 0.00 -0.56 -1.93 0.00 0.00 178.83 177.03 2k3r h GLN 48 N 0.87 1.02 -0.65 1.69 3.07 -1.47 -0.15 115.11 119.48 2k3r h GLN 48 Ca 0.22 -0.32 -0.04 0.00 0.09 0.00 0.00 58.65 58.60 2k3r h GLN 48 Cb 0.10 -0.09 -0.03 0.00 0.08 0.00 0.00 27.48 27.54 2k3r h GLN 48 CO -0.03 1.01 0.26 0.87 0.09 0.00 0.00 178.83 181.02 2k3r h LYS 49 N 0.91 0.97 0.00 0.06 1.79 -1.20 -1.10 116.57 118.00 2k3r h LYS 49 Ca 0.16 -0.18 0.00 0.00 -2.18 0.00 0.00 60.65 58.46 2k3r h LYS 49 Cb 0.55 -0.16 0.00 0.00 -1.58 0.00 0.00 32.23 31.04 2k3r h LYS 49 CO 0.03 0.82 0.00 0.00 -1.08 0.00 0.00 179.45 179.22 2k3r n ALA 50 N -2.38 1.88 -3.51 3.86 0.00 0.18 -4.94 120.51 115.59 2k3r n ALA 50 Ca 0.04 0.00 -0.22 0.00 0.00 0.00 0.00 53.44 53.27 2k3r n ALA 50 Cb 0.17 -1.38 0.05 0.00 0.00 0.00 0.00 19.45 18.30 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 -1.97 -2.93 -5.10 0.00 4.81 -0.09 -5.00 118.16 107.88 2k3r n LYS 51 Ca 0.04 0.67 -0.32 0.00 -0.87 0.00 0.00 58.31 57.83 2k3r n LYS 51 Cb 0.27 -5.13 -0.16 0.00 0.02 0.00 0.00 35.03 30.03 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 -3.48 2.34 -0.24 3.15 -7.23 -1.06 -5.06 120.40 108.82 2k3r s VAL 52 Ca 0.31 -0.92 -0.12 0.00 -1.81 0.00 0.00 61.98 59.44 2k3r s VAL 52 Cb -0.07 -1.92 -0.05 0.00 0.56 0.00 0.00 36.38 34.90 2k3r s VAL 52 CO 0.80 0.55 0.22 -0.54 -0.31 0.00 0.00 175.10 175.82 2k3r s LYS 53 N 0.26 4.06 -0.25 4.82 -0.14 -1.26 -4.82 119.74 122.41 2k3r s LYS 53 Ca -0.15 -0.18 -0.02 0.00 -1.36 0.00 0.00 55.97 54.26 2k3r s LYS 53 Cb -0.17 -3.57 0.11 0.00 -1.68 0.00 0.00 37.83 32.52 2k3r s LYS 53 CO 0.07 -0.03 0.24 0.96 -0.76 0.00 0.00 175.35 175.84 2k3r s ILE 54 N 1.32 -0.33 0.32 2.17 -4.36 -1.26 -5.01 121.20 114.06 2k3r s ILE 54 Ca 0.10 -0.36 0.31 0.00 -0.26 0.00 0.00 60.65 60.43 2k3r s ILE 54 Cb -0.14 -0.85 0.33 0.00 1.25 0.00 0.00 42.46 43.04 2k3r s ILE 54 CO 0.07 -0.39 2.05 1.55 0.24 0.00 0.00 174.94 178.46 2k3r h PRO 55 N 8.30 0.00 0.00 0.37 0.13 -1.99 -3.33 132.00 135.48 2k3r h PRO 55 Ca -0.16 0.00 -0.23 0.00 -0.87 0.00 0.00 66.00 64.74 2k3r h PRO 55 Cb 1.10 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 32.20 2k3r h PRO 55 CO 0.33 0.09 -1.68 0.54 -0.23 0.00 0.00 178.00 177.05 2k3r n ARG 56 N -3.38 0.43 -0.13 0.86 1.74 -1.26 -3.90 116.66 111.02 2k3r n ARG 56 Ca -0.01 0.18 -0.10 0.00 -0.77 0.00 0.00 57.85 57.16 2k3r n ARG 56 Cb 0.26 -1.24 -0.01 0.00 -1.02 0.00 0.00 32.46 30.45 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 -0.76 0.63 0.00 5.56 1.57 -1.99 -2.82 116.57 118.75 2k3r h LYS 57 Ca -0.35 -0.16 -0.38 0.00 -1.87 0.00 0.00 60.65 57.90 2k3r h LYS 57 Cb 1.22 -0.08 -0.07 0.00 0.08 0.00 0.00 32.23 33.38 2k3r h LYS 57 CO -0.21 0.66 -2.42 0.91 -0.57 0.00 0.00 179.45 177.83 2k3r n TRP 58 N -4.56 0.00 -0.10 -1.35 7.02 -1.26 -4.52 117.44 112.67 2k3r n TRP 58 Ca -0.01 0.00 -0.10 0.00 -1.02 0.00 0.00 57.50 56.37 2k3r n TRP 58 Cb 0.21 -1.00 -0.03 0.00 -2.42 0.00 0.00 31.31 28.07 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 0.49 0.00 -0.99 3.64 -1.67 -1.90 116.57 116.15 2k3r h LYS 59 Ca -0.56 -0.12 -0.02 0.00 -1.27 0.00 0.00 60.65 58.69 2k3r h LYS 59 Cb 2.14 -0.07 -0.00 0.00 -0.41 0.00 0.00 32.23 33.89 2k3r h LYS 59 CO -0.01 0.56 -0.08 0.00 -2.27 0.00 0.00 179.45 177.65 2k3r h ARG 60 N 0.34 0.00 -0.65 1.90 2.47 -1.61 -3.37 114.38 113.45 2k3r h ARG 60 Ca 0.10 0.00 0.00 0.00 -1.26 0.00 0.00 59.98 58.82 2k3r h ARG 60 Cb 0.28 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 28.60 2k3r h ARG 60 CO 0.00 0.08 0.00 0.54 0.56 0.00 0.00 179.97 181.15 2k3r n ARG 61 N -3.12 2.58 -3.94 0.04 1.74 -0.73 -4.91 116.66 108.32 2k3r n ARG 61 Ca 0.03 -2.37 -0.09 0.00 -0.77 0.00 0.00 57.85 54.66 2k3r n ARG 61 Cb 0.54 -1.53 -0.08 0.00 -1.02 0.00 0.00 32.46 30.37 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 -1.17 0.32 0.48 -1.55 1.13 -1.12 0.55 117.35 115.98 2k3r s TYR 62 Ca 0.44 -0.74 -0.17 0.00 -1.41 0.00 0.00 57.07 55.18 2k3r s TYR 62 Cb 0.23 -0.14 -0.09 0.00 -1.10 0.00 0.00 41.96 40.87 2k3r s TYR 62 CO 0.29 -0.56 0.96 0.00 -2.51 0.00 0.00 175.55 173.73 2k3r h LYS 64 N 1.24 1.17 0.00 0.00 3.64 -1.94 -3.13 116.57 117.56 2k3r h LYS 64 Ca -0.47 -0.19 -0.34 0.00 -1.27 0.00 0.00 60.65 58.37 2k3r h LYS 64 Cb 1.18 -0.20 -0.06 0.00 -0.41 0.00 0.00 32.23 32.74 2k3r h LYS 64 CO 0.62 0.93 -2.27 1.17 -2.27 0.00 0.00 179.45 177.62 2k3r n LYS 65 N -4.31 0.95 -0.08 1.90 4.81 -1.26 -4.55 118.16 115.61 2k3r n LYS 65 Ca 0.07 0.00 -0.08 0.00 -0.87 0.00 0.00 58.31 57.44 2k3r n LYS 65 Cb 0.16 -1.47 0.09 0.00 0.02 0.00 0.00 35.03 33.83 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 -4.11 -0.90 -4.22 0.00 8.25 -1.19 -4.70 115.22 108.34 2k3r n HIS 67 Ca 0.00 0.06 -0.18 0.00 -0.26 0.00 0.00 57.72 57.34 2k3r n HIS 67 Cb 0.43 -3.41 -0.12 0.00 1.12 0.00 0.00 29.99 28.01 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 -2.86 1.40 0.11 -1.41 0.00 -1.26 -2.80 121.76 114.94 2k3r s ALA 68 Ca 0.04 -1.18 -0.31 0.00 0.00 0.00 0.00 51.96 50.50 2k3r s ALA 68 Cb -0.02 -0.09 -0.08 0.00 0.00 0.00 0.00 23.12 22.93 2k3r s ALA 68 CO 0.05 0.14 1.41 0.12 0.00 0.00 0.00 175.76 177.48 2k3r s PHE 69 N -1.76 3.18 -0.24 0.00 2.19 -1.26 -2.26 117.98 117.82 2k3r s PHE 69 Ca 0.05 0.90 -0.03 0.00 0.33 0.00 0.00 56.93 58.18 2k3r s PHE 69 Cb -0.07 -3.71 0.02 0.00 -1.31 0.00 0.00 43.02 37.94 2k3r s PHE 69 CO 0.03 -2.52 -0.05 -1.17 1.83 0.00 0.00 175.22 173.33 2k3r s LEU 70 N 1.24 3.11 0.02 6.12 2.96 0.19 -4.74 118.68 127.58 2k3r s LEU 70 Ca 0.65 -0.72 0.02 0.00 -0.22 0.00 0.00 54.13 53.86 2k3r s LEU 70 Cb -0.37 -1.69 -0.01 0.00 0.50 0.00 0.00 46.19 44.61 2k3r s LEU 70 CO 0.30 -0.10 -0.06 -0.69 -1.32 0.00 0.00 176.35 174.48 2k3r s VAL 71 N 1.38 0.45 0.48 1.68 1.01 -1.26 -4.47 120.40 119.67 2k3r s VAL 71 Ca 0.02 -0.58 -0.24 0.00 0.00 0.00 0.00 61.98 61.18 2k3r s VAL 71 Cb -0.16 -0.45 -0.07 0.00 0.00 0.00 0.00 36.38 35.70 2k3r s VAL 71 CO -0.04 -0.10 1.37 -2.84 0.00 0.00 0.00 175.10 173.50 2k3r s PRO 72 N -0.73 3.52 0.00 2.72 0.02 -1.26 -3.22 135.00 136.04 2k3r s PRO 72 Ca -0.03 2.29 0.00 0.00 0.02 0.00 0.00 61.00 63.27 2k3r s PRO 72 Cb -0.05 -2.50 0.00 0.00 0.02 0.00 0.00 34.50 31.96 2k3r s PRO 72 CO 0.00 -0.91 0.00 0.41 -0.33 0.00 0.00 177.00 176.17 2k3r n GLY 73 N 0.64 3.33 0.12 0.52 0.00 0.59 -4.94 105.19 105.44 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 -1.46 0.00 0.21 -0.61 5.41 -1.20 -4.77 119.36 116.94 2k3r n ILE 74 Ca 0.00 0.21 0.10 0.00 1.00 0.00 0.00 62.75 64.06 2k3r n ILE 74 Cb 0.00 -1.16 0.19 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 -1.99 3.22 -3.49 4.38 6.94 -1.26 -4.74 115.26 118.32 2k3r n ASN 75 Ca 0.00 -1.93 -0.16 0.00 -0.02 0.00 0.00 54.58 52.47 2k3r n ASN 75 Cb 0.00 -0.23 -0.05 0.00 -2.36 0.00 0.00 39.78 37.15 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 -1.31 -1.73 0.03 -2.53 0.00 -1.26 0.12 121.76 115.07 2k3r s ALA 76 Ca 0.33 1.09 0.04 0.00 0.00 0.00 0.00 51.96 53.42 2k3r s ALA 76 Cb 0.20 0.24 -0.02 0.00 0.00 0.00 0.00 23.12 23.54 2k3r s ALA 76 CO 0.27 -0.49 -0.12 0.50 0.00 0.00 0.00 175.76 175.92 2k3r s ARG 77 N -1.94 0.87 -0.09 0.00 3.52 0.04 0.22 118.95 121.56 2k3r s ARG 77 Ca -0.07 -0.65 0.04 0.00 -0.13 0.00 0.00 55.73 54.92 2k3r s ARG 77 Cb -0.00 -0.84 0.00 0.00 -1.56 0.00 0.00 34.95 32.55 2k3r s ARG 77 CO 0.03 0.21 -0.21 0.54 -0.81 0.00 0.00 175.30 175.06 2k3r s VAL 78 N -0.73 1.85 -0.15 7.11 0.11 -1.26 -1.84 120.40 125.49 2k3r s VAL 78 Ca 0.01 -0.90 -0.07 0.00 -2.93 0.00 0.00 61.98 58.09 2k3r s VAL 78 Cb -0.07 -1.61 -0.04 0.00 -1.53 0.00 0.00 36.38 33.13 2k3r s VAL 78 CO 0.01 0.51 0.10 -0.13 -3.33 0.00 0.00 175.10 172.26 2k3r s ARG 79 N 0.40 3.70 -0.19 1.54 0.52 -0.65 -4.94 118.95 119.33 2k3r s ARG 79 Ca -0.18 -0.25 -0.02 0.00 -0.52 0.00 0.00 55.73 54.76 2k3r s ARG 79 Cb -0.17 -3.20 -0.01 0.00 0.52 0.00 0.00 34.95 32.09 2k3r s ARG 79 CO 0.08 0.52 -0.08 -0.51 0.02 0.00 0.00 175.30 175.33 2k3r s LEU 80 N -0.31 2.79 -0.08 2.53 1.02 -1.26 -1.25 118.68 122.12 2k3r s LEU 80 Ca 0.10 -0.39 0.01 0.00 0.02 0.00 0.00 54.13 53.87 2k3r s LEU 80 Cb -0.12 -1.68 -0.03 0.00 0.02 0.00 0.00 46.19 44.38 2k3r s LEU 80 CO 0.01 0.04 -0.10 -0.13 0.02 0.00 0.00 176.35 176.20 2k3r s ARG 81 N 1.11 2.85 -0.78 1.70 0.52 -0.81 -5.04 118.95 118.50 2k3r s ARG 81 Ca 0.01 -0.61 0.03 0.00 -0.52 0.00 0.00 55.73 54.64 2k3r s ARG 81 Cb -0.15 -2.56 0.28 0.00 0.52 0.00 0.00 34.95 33.04 2k3r s ARG 81 CO -0.02 0.55 1.05 1.04 0.02 0.00 0.00 175.30 177.94 2k3r n GLN 82 N 2.55 3.36 -3.05 3.54 6.02 -1.26 -3.53 117.38 125.01 2k3r n GLN 82 Ca -0.18 -4.67 -0.22 0.00 -0.01 0.00 0.00 57.00 51.93 2k3r n GLN 82 Cb 0.53 -2.34 0.01 0.00 1.02 0.00 0.00 30.24 29.45 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 -2.81 3.04 -1.39 -1.09 -0.14 -1.26 -4.96 119.74 111.13 2k3r s LYS 83 Ca 0.38 -0.61 -0.09 0.00 -1.36 0.00 0.00 55.97 54.30 2k3r s LYS 83 Cb 0.14 -2.60 -0.08 0.00 -1.68 0.00 0.00 37.83 33.61 2k3r s LYS 83 CO 0.00 -0.24 2.96 0.54 -0.76 0.00 0.00 175.35 177.86 2k3r n ARG 84 N -2.02 3.61 -3.41 1.68 1.74 -1.26 -3.95 116.66 113.06 2k3r n ARG 84 Ca 0.02 -2.23 -0.13 0.00 -0.77 0.00 0.00 57.85 54.73 2k3r n ARG 84 Cb 0.58 -2.68 -0.10 0.00 -1.02 0.00 0.00 32.46 29.24 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 1.54 0.29 0.36 5.56 1.00 -1.26 -5.02 119.30 121.76 2k3r s MET 85 Ca 0.67 0.39 -0.28 0.00 0.00 0.00 0.00 55.69 56.47 2k3r s MET 85 Cb 0.20 -0.77 -0.11 0.00 0.00 0.00 0.00 34.83 34.15 2k3r s MET 85 CO -0.06 -0.65 1.47 -2.14 0.00 0.00 0.00 175.02 173.63 2k3r s PRO 86 N 2.46 4.15 -0.08 2.03 0.02 -1.15 -4.85 135.00 137.58 2k3r s PRO 86 Ca 0.10 2.51 -0.27 0.00 0.02 0.00 0.00 61.00 63.37 2k3r s PRO 86 Cb -0.16 -2.99 0.06 0.00 0.02 0.00 0.00 34.50 31.43 2k3r s PRO 86 CO -0.15 -0.49 0.61 -3.38 -0.33 0.00 0.00 177.00 173.27 2k3r s HIS 87 N -0.99 -0.59 0.03 6.54 -3.43 -1.23 -1.66 115.29 113.95 2k3r s HIS 87 Ca 0.53 1.11 0.04 0.00 -0.80 0.00 0.00 55.06 55.94 2k3r s HIS 87 Cb -0.45 0.33 -0.02 0.00 -1.43 0.00 0.00 32.58 31.00 2k3r s HIS 87 CO 0.60 -0.52 -0.13 0.96 -2.00 0.00 0.00 174.74 173.64 2k3r s ILE 88 N -0.92 1.03 -0.09 -5.38 -4.36 -0.48 -1.92 121.20 109.08 2k3r s ILE 88 Ca -0.09 -0.90 0.04 0.00 -0.26 0.00 0.00 60.65 59.44 2k3r s ILE 88 Cb -0.02 -0.93 -0.00 0.00 1.25 0.00 0.00 42.46 42.76 2k3r s ILE 88 CO 0.07 0.03 -0.24 0.68 0.24 0.00 0.00 174.94 175.72 2k3r s VAL 89 N -0.77 2.10 -0.08 8.37 -7.23 -0.38 -1.00 120.40 121.41 2k3r s VAL 89 Ca 0.01 -1.02 0.04 0.00 -1.81 0.00 0.00 61.98 59.21 2k3r s VAL 89 Cb -0.07 -1.79 -0.00 0.00 0.56 0.00 0.00 36.38 35.08 2k3r s VAL 89 CO 0.01 0.56 -0.22 -0.69 -0.31 0.00 0.00 175.10 174.45 2k3r s VAL 90 N 0.20 1.85 -0.00 1.32 1.01 0.24 -1.64 120.40 123.38 2k3r s VAL 90 Ca -0.14 -0.91 0.02 0.00 0.00 0.00 0.00 61.98 60.94 2k3r s VAL 90 Cb -0.17 -1.60 -0.01 0.00 0.00 0.00 0.00 36.38 34.61 2k3r s VAL 90 CO 0.07 0.51 -0.07 -1.59 0.00 0.00 0.00 175.10 174.03 2k3r s LYS 91 N 0.26 0.57 -0.08 2.72 0.00 -0.76 0.15 119.74 122.59 2k3r s LYS 91 Ca -0.14 -0.27 -0.03 0.00 0.00 0.00 0.00 55.97 55.53 2k3r s LYS 91 Cb -0.16 -0.54 -0.04 0.00 0.00 0.00 0.00 37.83 37.09 2k3r s LYS 91 CO 0.06 0.15 0.07 0.00 0.00 0.00 0.00 175.35 175.63 2k3r h LEU 93 N 4.89 0.91 -0.33 0.00 3.38 0.51 0.76 115.31 125.43 2k3r h LEU 93 Ca -0.52 -0.18 -0.08 0.00 0.09 0.00 0.00 57.88 57.20 2k3r h LEU 93 Cb 1.20 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 41.71 2k3r h LEU 93 CO 0.57 0.84 -0.10 -0.33 0.09 0.00 0.00 178.44 179.52 2k3r h GLU 94 N 0.92 0.64 0.02 1.13 4.39 -1.92 -2.86 114.58 116.91 2k3r h GLU 94 Ca 0.22 -0.25 -0.22 0.00 0.34 0.00 0.00 59.36 59.44 2k3r h GLU 94 Cb 0.22 -0.03 -0.00 0.00 -0.10 0.00 0.00 28.75 28.83 2k3r h GLU 94 CO -0.02 0.83 -0.95 0.00 -1.16 0.00 0.00 179.01 177.71 2k3r n GLY 96 N 1.00 0.82 3.45 0.00 0.00 0.26 -5.01 105.19 105.71 2k3r n GLY 96 Ca -0.05 -0.75 -0.30 0.00 0.00 0.00 0.00 46.02 44.92 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 -2.20 2.47 -0.16 1.61 3.76 -1.17 -4.88 115.29 114.72 2k3r s HIS 97 Ca 0.00 -0.30 -0.04 0.00 -0.15 0.00 0.00 55.06 54.57 2k3r s HIS 97 Cb 0.00 -1.35 -0.03 0.00 1.11 0.00 0.00 32.58 32.31 2k3r s HIS 97 CO 0.00 0.33 -0.03 -1.50 -0.85 0.00 0.00 174.74 172.69 2k3r s ILE 98 N -1.06 3.99 0.09 0.60 1.10 -1.26 -2.08 121.20 122.58 2k3r s ILE 98 Ca 0.16 -0.32 0.08 0.00 -0.51 0.00 0.00 60.65 60.06 2k3r s ILE 98 Cb -0.10 -2.75 -0.03 0.00 0.15 0.00 0.00 42.46 39.72 2k3r s ILE 98 CO 0.08 0.49 -0.21 -0.04 -2.11 0.00 0.00 174.94 173.14 2k3r s MET 99 N 0.36 1.23 -0.08 3.50 -1.94 0.39 -4.96 119.30 117.81 2k3r s MET 99 Ca -0.03 -1.12 0.03 0.00 -1.71 0.00 0.00 55.69 52.86 2k3r s MET 99 Cb -0.14 -1.48 0.01 0.00 2.01 0.00 0.00 34.83 35.23 2k3r s MET 99 CO 0.03 0.35 -0.18 0.50 -0.01 0.00 0.00 175.02 175.71 2k3r s ARG 100 N -1.71 2.34 -0.40 2.03 3.52 -1.26 0.82 118.95 124.29 2k3r s ARG 100 Ca 0.07 -0.63 0.01 0.00 -0.13 0.00 0.00 55.73 55.05 2k3r s ARG 100 Cb -0.10 -1.84 0.11 0.00 -1.56 0.00 0.00 34.95 31.57 2k3r s ARG 100 CO 0.04 0.09 0.16 -0.47 -0.81 0.00 0.00 175.30 174.30 2k3r s TYR 101 N 0.54 3.62 0.48 5.12 5.04 -0.17 -4.98 117.35 127.01 2k3r s TYR 101 Ca -0.16 -2.75 -0.22 0.00 -2.44 0.00 0.00 57.07 51.50 2k3r s TYR 101 Cb -0.17 -3.07 -0.07 0.00 0.35 0.00 0.00 41.96 39.01 2k3r s TYR 101 CO 0.06 -0.94 1.16 -1.25 -1.34 0.00 0.00 175.55 173.24 2k3r s PRO 102 N 0.84 3.68 -0.02 4.97 0.04 -1.26 -1.38 135.00 141.87 2k3r s PRO 102 Ca 0.11 1.75 0.02 0.00 0.04 0.00 0.00 61.00 62.92 2k3r s PRO 102 Cb -0.21 -2.33 0.00 0.00 0.04 0.00 0.00 34.50 32.00 2k3r s PRO 102 CO -0.05 -0.61 -0.08 -0.47 0.04 0.00 0.00 177.00 175.82 2k3r s TYR 103 N -1.59 0.82 -0.23 0.56 5.04 -0.67 -4.95 117.35 116.34 2k3r s TYR 103 Ca 0.65 -0.18 -0.15 0.00 -2.44 0.00 0.00 57.07 54.95 2k3r s TYR 103 Cb -0.28 -0.57 -0.04 0.00 0.35 0.00 0.00 41.96 41.42 2k3r s TYR 103 CO 0.33 -0.06 0.38 0.96 -1.34 0.00 0.00 175.55 175.82 2k3r s ILE 104 N 0.07 5.20 0.00 3.14 -4.36 -1.26 -2.95 121.20 121.03 2k3r s ILE 104 Ca -0.01 0.63 0.00 0.00 -0.26 0.00 0.00 60.65 61.02 2k3r s ILE 104 Cb -0.06 -3.71 0.00 0.00 1.25 0.00 0.00 42.46 39.94 2k3r s ILE 104 CO 0.00 0.22 0.00 0.29 0.24 0.00 0.00 174.94 175.69