#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 0.93 -0.52 1.97 5.08 -2.05 -1.47 114.58 118.52 2k3r h GLU 16 Ca 0.00 -0.28 -0.03 0.00 -1.00 0.00 0.00 59.36 58.05 2k3r h GLU 16 Cb 0.00 -0.09 -0.02 0.00 0.50 0.00 0.00 28.75 29.14 2k3r h GLU 16 CO 0.00 0.93 0.20 0.00 -1.00 0.00 0.00 179.01 179.14 2k3r h ARG 17 N 0.86 0.78 -0.42 2.33 3.08 -2.04 -0.39 114.38 118.57 2k3r h ARG 17 Ca 0.16 -0.15 -0.14 0.00 0.07 0.00 0.00 59.98 59.92 2k3r h ARG 17 Cb 0.53 -0.12 -0.01 0.00 0.08 0.00 0.00 29.97 30.45 2k3r h ARG 17 CO 0.03 0.69 -0.28 0.97 -1.07 0.00 0.00 179.97 180.31 2k3r h ILE 18 N 0.70 1.27 -0.54 2.04 2.10 -1.95 -2.48 117.51 118.65 2k3r h ILE 18 Ca 0.17 -1.44 -0.06 0.00 1.08 0.00 0.00 64.86 64.61 2k3r h ILE 18 Cb 0.21 1.27 -0.02 0.00 -1.09 0.00 0.00 36.82 37.19 2k3r h ILE 18 CO -0.01 0.49 0.09 0.44 -1.08 0.00 0.00 178.15 178.07 2k3r h ASP 19 N 0.76 0.80 -0.45 2.19 3.32 -1.01 0.59 116.42 122.64 2k3r h ASP 19 Ca 0.09 -0.16 -0.05 0.00 0.02 0.00 0.00 57.03 56.93 2k3r h ASP 19 Cb 0.86 -0.21 -0.02 0.00 0.22 0.00 0.00 39.33 40.18 2k3r h ASP 19 CO 0.08 0.81 0.10 0.40 -1.72 0.00 0.00 179.24 178.91 2k3r h ILE 20 N 0.81 1.24 -0.80 0.35 2.04 -1.05 -2.21 117.51 117.89 2k3r h ILE 20 Ca 0.17 -0.84 -0.03 0.00 1.00 0.00 0.00 64.86 65.16 2k3r h ILE 20 Cb 0.36 0.93 -0.04 0.00 -0.74 0.00 0.00 36.82 37.33 2k3r h ILE 20 CO 0.01 0.29 0.38 0.25 0.00 0.00 0.00 178.15 179.08 2k3r h LEU 21 N 0.59 1.05 -0.56 1.44 6.46 -1.12 -2.51 115.31 120.67 2k3r h LEU 21 Ca 0.14 -0.14 0.03 0.00 -0.12 0.00 0.00 57.88 57.79 2k3r h LEU 21 Cb 0.34 -0.27 -0.04 0.00 -0.73 0.00 0.00 40.66 39.96 2k3r h LEU 21 CO 0.00 0.90 0.32 0.15 -0.62 0.00 0.00 178.44 179.19 2k3r h PHE 22 N 1.14 0.60 -0.79 1.25 3.57 0.33 -0.39 116.94 122.64 2k3r h PHE 22 Ca 0.27 0.02 0.02 0.00 3.53 0.00 0.00 57.97 61.81 2k3r h PHE 22 Cb 0.13 -0.19 -0.04 0.00 2.79 0.00 0.00 35.95 38.63 2k3r h PHE 22 CO 0.01 0.33 0.52 0.77 -2.23 0.00 0.00 178.31 177.71 2k3r h SER 23 N 0.63 0.87 -0.68 0.41 0.02 -1.07 -1.08 113.55 112.65 2k3r h SER 23 Ca 0.23 -0.01 -0.04 0.00 -0.84 0.00 0.00 61.79 61.13 2k3r h SER 23 Cb 0.06 -0.21 -0.03 0.00 0.14 0.00 0.00 62.40 62.37 2k3r h SER 23 CO -0.12 0.62 0.28 -0.07 -1.14 0.00 0.00 176.83 176.40 2k3r h LEU 24 N 1.03 0.93 -1.10 5.07 3.38 -0.95 -1.57 115.31 122.10 2k3r h LEU 24 Ca 0.30 -0.16 -0.03 0.00 0.09 0.00 0.00 57.88 58.08 2k3r h LEU 24 Cb -0.06 -0.24 -0.03 0.00 0.09 0.00 0.00 40.66 40.42 2k3r h LEU 24 CO -0.09 0.84 0.25 0.00 0.09 0.00 0.00 178.44 179.54 2k3r h ALA 25 N 1.13 1.29 -0.52 1.53 0.00 -0.87 -1.69 119.26 120.13 2k3r h ALA 25 Ca 0.23 -0.15 -0.08 0.00 0.00 0.00 0.00 54.91 54.91 2k3r h ALA 25 Cb 0.19 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 17.72 2k3r h ALA 25 CO -0.02 0.53 0.03 1.49 0.00 0.00 0.00 179.25 181.28 2k3r h GLU 26 N 0.87 0.90 -0.39 0.00 4.81 -0.81 -1.32 114.58 118.64 2k3r h GLU 26 Ca 0.21 -0.27 -0.03 0.00 -0.13 0.00 0.00 59.36 59.13 2k3r h GLU 26 Cb 0.16 -0.09 -0.02 0.00 0.63 0.00 0.00 28.75 29.44 2k3r h GLU 26 CO -0.02 0.91 0.11 0.00 -0.73 0.00 0.00 179.01 179.27 2k3r h ARG 27 N 0.77 0.61 -0.40 1.92 3.08 -0.42 -3.26 114.38 116.68 2k3r h ARG 27 Ca 0.15 -0.14 -0.09 0.00 0.07 0.00 0.00 59.98 59.97 2k3r h ARG 27 Cb 0.48 -0.08 -0.02 0.00 0.08 0.00 0.00 29.97 30.43 2k3r h ARG 27 CO 0.02 0.63 -0.13 -0.24 -1.07 0.00 0.00 179.97 179.19 2k3r h VAL 28 N 0.48 1.26 -0.28 2.04 3.04 -1.42 -3.27 116.25 118.09 2k3r h VAL 28 Ca 0.12 -1.16 0.05 0.00 -1.01 0.00 0.00 66.70 64.69 2k3r h VAL 28 Cb 0.29 1.09 -0.08 0.00 -2.01 0.00 0.00 31.29 30.58 2k3r h VAL 28 CO -0.00 0.39 -0.52 0.15 -1.01 0.00 0.00 177.57 176.59 2k3r h PHE 29 N 0.65 -1.54 -0.31 3.17 3.57 -1.27 0.12 116.94 121.33 2k3r h PHE 29 Ca 0.11 0.07 -0.01 0.00 3.53 0.00 0.00 57.97 61.67 2k3r h PHE 29 Cb 0.59 0.71 -0.02 0.00 2.79 0.00 0.00 35.95 40.02 2k3r h PHE 29 CO 0.03 -0.50 0.14 -1.00 -2.23 0.00 0.00 178.31 174.75 2k3r h PRO 30 N -0.47 0.42 -0.19 6.41 0.13 -1.70 -3.16 132.00 133.44 2k3r h PRO 30 Ca 0.07 -0.04 -0.01 0.00 -0.87 0.00 0.00 66.00 65.15 2k3r h PRO 30 Cb 0.63 -0.09 -0.01 0.00 0.13 0.00 0.00 31.00 31.67 2k3r h PRO 30 CO -0.52 0.34 0.08 -0.92 -0.23 0.00 0.00 178.00 176.75 2k3r h TYR 31 N 0.43 0.29 -1.23 1.56 3.20 -1.27 -3.45 116.97 116.50 2k3r h TYR 31 Ca 0.11 -0.02 0.13 0.00 3.14 0.00 0.00 58.73 62.09 2k3r h TYR 31 Cb 0.06 -0.09 -0.22 0.00 1.54 0.00 0.00 36.73 38.02 2k3r h TYR 31 CO 0.00 0.33 -0.02 -1.12 -1.64 0.00 0.00 178.16 175.71 2k3r s SER 32 N -5.58 -0.94 0.28 -2.11 0.01 0.29 -5.05 113.70 100.59 2k3r s SER 32 Ca -0.14 1.00 0.01 0.00 1.31 0.00 0.00 55.95 58.13 2k3r s SER 32 Cb 0.07 1.95 0.55 0.00 0.21 0.00 0.00 66.02 68.81 2k3r s SER 32 CO 0.71 -0.18 1.82 -0.65 0.41 0.00 0.00 173.24 175.35 2k3r h PRO 33 N 7.85 0.90 -0.41 12.44 0.11 -1.79 -1.98 132.00 149.12 2k3r h PRO 33 Ca -0.18 -0.05 -0.09 0.00 0.11 0.00 0.00 66.00 65.79 2k3r h PRO 33 Cb 1.13 -0.20 -0.01 0.00 0.11 0.00 0.00 31.00 32.02 2k3r h PRO 33 CO 0.11 0.59 -0.09 0.93 -0.21 0.00 0.00 178.00 179.33 2k3r h GLU 34 N 0.92 0.78 -0.65 1.05 5.08 -1.92 0.29 114.58 120.13 2k3r h GLU 34 Ca 0.49 -0.30 -0.04 0.00 -1.00 0.00 0.00 59.36 58.51 2k3r h GLU 34 Cb 0.53 -0.05 -0.03 0.00 0.50 0.00 0.00 28.75 29.70 2k3r h GLU 34 CO -0.28 0.91 0.25 -0.07 -1.00 0.00 0.00 179.01 178.82 2k3r h LEU 35 N 0.60 0.91 -1.18 1.33 3.38 -1.81 -2.67 115.31 115.88 2k3r h LEU 35 Ca 0.10 -0.18 -0.04 0.00 0.09 0.00 0.00 57.88 57.86 2k3r h LEU 35 Cb 0.62 -0.24 -0.02 0.00 0.09 0.00 0.00 40.66 41.10 2k3r h LEU 35 CO 0.04 0.85 0.14 0.00 0.09 0.00 0.00 178.44 179.56 2k3r h ALA 36 N 1.10 1.34 -0.62 1.53 0.00 -1.01 -0.33 119.26 121.28 2k3r h ALA 36 Ca 0.22 -0.17 0.00 0.00 0.00 0.00 0.00 54.91 54.96 2k3r h ALA 36 Cb 0.23 -0.20 -0.03 0.00 0.00 0.00 0.00 17.79 17.79 2k3r h ALA 36 CO -0.02 0.48 0.40 -0.22 0.00 0.00 0.00 179.25 179.89 2k3r h LYS 37 N 0.70 0.82 -0.55 0.00 1.63 -0.72 0.62 116.57 119.08 2k3r h LYS 37 Ca 0.16 -0.06 -0.02 0.00 -0.85 0.00 0.00 60.65 59.89 2k3r h LYS 37 Cb 0.22 -0.18 -0.02 0.00 -0.60 0.00 0.00 32.23 31.65 2k3r h LYS 37 CO -0.01 0.56 0.26 -0.09 -3.45 0.00 0.00 179.45 176.72 2k3r h ARG 38 N 0.84 0.79 -0.79 1.90 2.43 -0.74 -1.84 114.38 116.96 2k3r h ARG 38 Ca 0.22 -0.12 -0.05 0.00 -0.81 0.00 0.00 59.98 59.23 2k3r h ARG 38 Cb -0.07 -0.14 -0.03 0.00 -0.42 0.00 0.00 29.97 29.30 2k3r h ARG 38 CO -0.05 0.65 0.32 1.88 -1.51 0.00 0.00 179.97 181.26 2k3r h TYR 39 N 0.74 1.20 -0.36 2.20 0.05 -0.63 -2.23 116.97 117.94 2k3r h TYR 39 Ca 0.19 -0.09 -0.01 0.00 0.05 0.00 0.00 58.73 58.87 2k3r h TYR 39 Cb 0.12 -0.36 -0.02 0.00 1.01 0.00 0.00 36.73 37.49 2k3r h TYR 39 CO -0.00 0.91 0.18 0.28 -1.05 0.00 0.00 178.16 178.47 2k3r h VAL 40 N 1.14 1.16 -0.35 -2.88 2.07 0.44 0.22 116.25 118.05 2k3r h VAL 40 Ca 0.26 -0.44 -0.08 0.00 0.82 0.00 0.00 66.70 67.27 2k3r h VAL 40 Cb 0.22 0.79 -0.02 0.00 -1.52 0.00 0.00 31.29 30.76 2k3r h VAL 40 CO -0.02 0.17 -0.10 -0.33 0.02 0.00 0.00 177.57 177.30 2k3r h GLU 41 N 0.44 0.60 -0.61 1.57 5.08 -1.17 0.36 114.58 120.87 2k3r h GLU 41 Ca 0.12 -0.18 -0.02 0.00 -1.00 0.00 0.00 59.36 58.29 2k3r h GLU 41 Cb 0.10 -0.06 -0.03 0.00 0.50 0.00 0.00 28.75 29.26 2k3r h GLU 41 CO -0.02 0.70 0.31 1.25 -1.00 0.00 0.00 179.01 180.25 2k3r h LEU 42 N 0.56 0.77 -0.64 1.33 5.85 -1.37 -0.88 115.31 120.93 2k3r h LEU 42 Ca 0.10 -0.11 -0.06 0.00 0.84 0.00 0.00 57.88 58.64 2k3r h LEU 42 Cb 0.51 -0.20 -0.03 0.00 0.37 0.00 0.00 40.66 41.31 2k3r h LEU 42 CO 0.03 0.67 0.15 0.00 -0.34 0.00 0.00 178.44 178.95 2k3r h ALA 43 N 1.14 0.85 -0.62 1.25 0.00 0.30 -0.24 119.26 121.93 2k3r h ALA 43 Ca 0.21 -0.24 -0.04 0.00 0.00 0.00 0.00 54.91 54.84 2k3r h ALA 43 Cb 0.08 -0.25 -0.03 0.00 0.00 0.00 0.00 17.79 17.60 2k3r h ALA 43 CO -0.03 0.57 0.24 -0.07 0.00 0.00 0.00 179.25 179.96 2k3r h LEU 44 N 0.96 0.87 -0.72 0.00 -0.00 -0.55 0.12 115.31 116.00 2k3r h LEU 44 Ca 0.20 -0.18 -0.04 0.00 -0.00 0.00 0.00 57.88 57.87 2k3r h LEU 44 Cb 0.37 -0.23 -0.03 0.00 -0.00 0.00 0.00 40.66 40.77 2k3r h LEU 44 CO 0.00 0.81 0.31 -0.07 -0.00 0.00 0.00 178.44 179.50 2k3r h LEU 45 N 0.88 0.98 -0.42 1.67 3.38 -0.84 -1.85 115.31 119.10 2k3r h LEU 45 Ca 0.21 -0.16 -0.02 0.00 0.09 0.00 0.00 57.88 58.00 2k3r h LEU 45 Cb 0.22 -0.25 -0.02 0.00 0.09 0.00 0.00 40.66 40.70 2k3r h LEU 45 CO -0.01 0.86 0.18 0.58 0.09 0.00 0.00 178.44 180.14 2k3r h VAL 46 N 1.02 1.19 -0.47 1.22 2.07 -0.77 -2.92 116.25 117.59 2k3r h VAL 46 Ca 0.24 -0.57 -0.04 0.00 0.82 0.00 0.00 66.70 67.15 2k3r h VAL 46 Cb 0.18 0.80 -0.02 0.00 -1.52 0.00 0.00 31.29 30.72 2k3r h VAL 46 CO -0.02 0.21 0.15 -0.61 0.02 0.00 0.00 177.57 177.32 2k3r h GLN 47 N 0.53 0.72 -0.46 1.57 4.15 -0.38 0.42 115.11 121.67 2k3r h GLN 47 Ca 0.14 -0.15 -0.08 0.00 0.77 0.00 0.00 58.65 59.33 2k3r h GLN 47 Cb 0.17 -0.11 -0.02 0.00 0.21 0.00 0.00 27.48 27.73 2k3r h GLN 47 CO -0.01 0.69 -0.02 -0.56 -1.93 0.00 0.00 178.83 176.99 2k3r h GLN 48 N 0.62 0.83 -0.56 1.69 3.07 -1.45 -0.21 115.11 119.10 2k3r h GLN 48 Ca 0.15 -0.28 -0.05 0.00 0.09 0.00 0.00 58.65 58.56 2k3r h GLN 48 Cb 0.26 -0.07 -0.02 0.00 0.08 0.00 0.00 27.48 27.73 2k3r h GLN 48 CO -0.01 0.90 0.16 0.87 0.09 0.00 0.00 178.83 180.84 2k3r h LYS 49 N 0.67 0.88 0.00 0.06 1.57 -1.30 -0.02 116.57 118.43 2k3r h LYS 49 Ca 0.13 -0.20 0.00 0.00 -1.87 0.00 0.00 60.65 58.71 2k3r h LYS 49 Cb 0.54 -0.12 0.00 0.00 0.08 0.00 0.00 32.23 32.73 2k3r h LYS 49 CO 0.03 0.81 0.00 0.00 -0.57 0.00 0.00 179.45 179.72 2k3r n ALA 50 N -2.39 1.94 -3.57 3.86 0.00 0.12 -4.93 120.51 115.54 2k3r n ALA 50 Ca 0.03 0.01 -0.22 0.00 0.00 0.00 0.00 53.44 53.25 2k3r n ALA 50 Cb 0.22 -1.40 0.05 0.00 0.00 0.00 0.00 19.45 18.31 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 -2.03 -3.56 -5.08 0.00 4.81 -0.02 -4.99 118.16 107.28 2k3r n LYS 51 Ca 0.04 0.66 -0.32 0.00 -0.87 0.00 0.00 58.31 57.82 2k3r n LYS 51 Cb 0.30 -5.13 -0.16 0.00 0.02 0.00 0.00 35.03 30.05 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 -3.53 2.38 0.24 3.15 -7.23 -1.01 -5.05 120.40 109.35 2k3r s VAL 52 Ca 0.22 -0.91 -0.26 0.00 -1.81 0.00 0.00 61.98 59.22 2k3r s VAL 52 Cb -0.05 -1.94 -0.09 0.00 0.56 0.00 0.00 36.38 34.86 2k3r s VAL 52 CO 0.80 0.55 0.85 -0.54 -0.31 0.00 0.00 175.10 176.46 2k3r s LYS 53 N 0.30 4.60 -0.27 4.82 1.02 -1.26 -4.82 119.74 124.13 2k3r s LYS 53 Ca -0.15 1.24 0.00 0.00 0.02 0.00 0.00 55.97 57.08 2k3r s LYS 53 Cb -0.17 -3.08 0.08 0.00 -0.52 0.00 0.00 37.83 34.14 2k3r s LYS 53 CO 0.08 0.45 0.02 0.42 -0.92 0.00 0.00 175.35 175.40 2k3r s ILE 54 N -1.34 1.35 0.27 2.17 1.01 -1.26 -5.01 121.20 118.38 2k3r s ILE 54 Ca 0.42 -1.41 -0.01 0.00 0.00 0.00 0.00 60.65 59.65 2k3r s ILE 54 Cb -0.22 -1.83 0.25 0.00 0.01 0.00 0.00 42.46 40.68 2k3r s ILE 54 CO 0.26 -0.39 1.83 -0.65 0.00 0.00 0.00 174.94 175.99 2k3r h PRO 55 N 7.97 0.90 0.00 2.79 0.11 -2.01 -3.39 132.00 138.36 2k3r h PRO 55 Ca -0.14 -0.05 0.00 0.00 0.11 0.00 0.00 66.00 65.92 2k3r h PRO 55 Cb 1.05 -0.20 0.00 0.00 0.11 0.00 0.00 31.00 31.96 2k3r h PRO 55 CO 0.44 0.59 -0.15 0.54 -0.21 0.00 0.00 178.00 179.22 2k3r n ARG 56 N -4.66 0.49 -0.15 1.05 1.74 -1.26 -4.63 116.66 109.23 2k3r n ARG 56 Ca 0.17 0.00 -0.09 0.00 -0.77 0.00 0.00 57.85 57.16 2k3r n ARG 56 Cb 0.31 -0.58 0.00 0.00 -1.02 0.00 0.00 32.46 31.18 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 0.00 0.66 0.00 5.56 1.57 -1.98 -1.87 116.57 120.52 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 0.15 -0.11 -0.07 0.00 0.08 0.00 0.00 32.23 32.28 2k3r h LYS 57 CO 0.00 0.59 -2.41 0.91 -0.57 0.00 0.00 179.45 177.97 2k3r n TRP 58 N -4.62 0.00 -0.22 -1.35 7.02 -1.26 -4.40 117.44 112.61 2k3r n TRP 58 Ca 0.01 0.00 -0.08 0.00 -1.02 0.00 0.00 57.50 56.41 2k3r n TRP 58 Cb 0.14 -1.00 0.03 0.00 -2.42 0.00 0.00 31.31 28.05 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 0.97 -0.03 -0.99 3.64 -1.73 -0.91 116.57 117.52 2k3r h LYS 59 Ca -0.56 -0.23 0.00 0.00 -1.27 0.00 0.00 60.65 58.59 2k3r h LYS 59 Cb 2.18 -0.13 0.00 0.00 -0.41 0.00 0.00 32.23 33.88 2k3r h LYS 59 CO 0.01 0.88 -0.02 0.54 -2.27 0.00 0.00 179.45 178.59 2k3r n ARG 60 N -4.35 2.10 -0.21 1.90 5.12 -0.71 -4.59 116.66 115.92 2k3r n ARG 60 Ca 0.03 -1.62 0.08 0.00 -1.93 0.00 0.00 57.85 54.41 2k3r n ARG 60 Cb 0.24 -1.47 0.17 0.00 -1.16 0.00 0.00 32.46 30.25 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 0.97 2.16 -4.04 5.56 1.74 -0.35 -4.95 116.66 117.74 2k3r n ARG 61 Ca 0.15 -2.55 -0.09 0.00 -0.77 0.00 0.00 57.85 54.60 2k3r n ARG 61 Cb 0.53 -1.57 -0.09 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 -2.56 0.55 0.38 -1.55 -0.85 -1.18 0.73 117.35 112.87 2k3r s TYR 62 Ca 0.32 -0.98 -0.26 0.00 -0.52 0.00 0.00 57.07 55.63 2k3r s TYR 62 Cb 0.27 -0.30 -0.09 0.00 0.38 0.00 0.00 41.96 42.22 2k3r s TYR 62 CO 0.06 -0.51 1.23 0.00 -1.52 0.00 0.00 175.55 174.80 2k3r h LYS 64 N 2.87 0.84 0.01 0.00 3.64 -1.95 0.46 116.57 122.43 2k3r h LYS 64 Ca -0.49 -0.18 -0.00 0.00 -1.27 0.00 0.00 60.65 58.71 2k3r h LYS 64 Cb 1.24 -0.12 0.00 0.00 -0.41 0.00 0.00 32.23 32.94 2k3r h LYS 64 CO 0.63 0.78 -0.00 -0.22 -2.27 0.00 0.00 179.45 178.36 2k3r h LYS 65 N 0.75 -0.01 0.07 1.90 3.64 -2.00 -3.40 116.57 117.52 2k3r h LYS 65 Ca 0.17 0.00 -0.25 0.00 -1.27 0.00 0.00 60.65 59.31 2k3r h LYS 65 Cb 0.29 0.00 -0.00 0.00 -0.41 0.00 0.00 32.23 32.11 2k3r h LYS 65 CO -0.00 0.82 -1.10 0.00 -2.27 0.00 0.00 179.45 176.90 2k3r n HIS 67 N -3.57 0.00 -2.26 0.00 8.25 0.16 -4.70 115.22 113.10 2k3r n HIS 67 Ca -0.06 0.00 -0.35 0.00 -0.26 0.00 0.00 57.72 57.05 2k3r n HIS 67 Cb 0.94 -1.28 0.00 0.00 1.12 0.00 0.00 29.99 30.78 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 -1.51 2.71 0.16 -1.41 0.00 -1.26 -4.33 121.76 116.12 2k3r s ALA 68 Ca 0.00 0.83 -0.32 0.00 0.00 0.00 0.00 51.96 52.48 2k3r s ALA 68 Cb 0.00 -3.36 -0.10 0.00 0.00 0.00 0.00 23.12 19.65 2k3r s ALA 68 CO 0.00 -0.76 1.62 0.12 0.00 0.00 0.00 175.76 176.74 2k3r s PHE 69 N -1.75 2.91 -0.52 0.00 2.19 -1.26 -1.29 117.98 118.26 2k3r s PHE 69 Ca 0.72 0.50 -0.17 0.00 0.33 0.00 0.00 56.93 58.31 2k3r s PHE 69 Cb -0.24 -3.99 0.09 0.00 -1.31 0.00 0.00 43.02 37.57 2k3r s PHE 69 CO 0.27 -3.74 0.51 -0.51 1.83 0.00 0.00 175.22 173.58 2k3r s LEU 70 N 1.40 5.68 -0.04 6.12 2.01 0.22 -4.75 118.68 129.33 2k3r s LEU 70 Ca 0.72 -1.44 0.01 0.00 0.01 0.00 0.00 54.13 53.43 2k3r s LEU 70 Cb -0.45 -2.25 0.02 0.00 0.01 0.00 0.00 46.19 43.53 2k3r s LEU 70 CO 0.32 -0.82 -0.04 -0.69 1.01 0.00 0.00 176.35 176.13 2k3r s VAL 71 N 1.92 0.47 0.49 -1.59 1.01 -1.26 -4.80 120.40 116.64 2k3r s VAL 71 Ca 0.06 -0.09 -0.24 0.00 0.00 0.00 0.00 61.98 61.71 2k3r s VAL 71 Cb -0.25 -0.51 -0.07 0.00 0.00 0.00 0.00 36.38 35.55 2k3r s VAL 71 CO 0.06 0.21 1.36 -2.84 0.00 0.00 0.00 175.10 173.89 2k3r s PRO 72 N 0.88 3.48 0.00 2.72 0.02 -1.26 -3.27 135.00 137.58 2k3r s PRO 72 Ca -0.11 2.26 0.00 0.00 0.02 0.00 0.00 61.00 63.16 2k3r s PRO 72 Cb -0.14 -2.47 0.00 0.00 0.02 0.00 0.00 34.50 31.90 2k3r s PRO 72 CO 0.00 -0.92 0.00 0.41 -0.33 0.00 0.00 177.00 176.16 2k3r n GLY 73 N 0.64 3.46 0.09 0.52 0.00 0.60 -4.94 105.19 105.56 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 -1.91 0.00 0.26 -0.61 5.41 -1.20 -4.80 119.36 116.51 2k3r n ILE 74 Ca 0.00 0.20 0.09 0.00 1.00 0.00 0.00 62.75 64.03 2k3r n ILE 74 Cb 0.00 -1.15 0.15 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 -1.93 2.89 -3.59 4.38 6.94 -1.26 -4.73 115.26 117.96 2k3r n ASN 75 Ca 0.00 -1.85 -0.16 0.00 -0.02 0.00 0.00 54.58 52.55 2k3r n ASN 75 Cb 0.00 -0.17 -0.06 0.00 -2.36 0.00 0.00 39.78 37.19 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 -1.23 -1.42 0.01 -2.53 0.00 -1.26 -0.64 121.76 114.70 2k3r s ALA 76 Ca 0.27 0.90 0.05 0.00 0.00 0.00 0.00 51.96 53.18 2k3r s ALA 76 Cb 0.16 0.11 -0.02 0.00 0.00 0.00 0.00 23.12 23.38 2k3r s ALA 76 CO 0.23 -0.38 -0.14 0.50 0.00 0.00 0.00 175.76 175.97 2k3r s ARG 77 N -1.53 1.05 -0.09 0.00 3.52 -0.20 0.22 118.95 121.92 2k3r s ARG 77 Ca -0.10 -0.61 0.04 0.00 -0.13 0.00 0.00 55.73 54.92 2k3r s ARG 77 Cb -0.01 -1.03 0.00 0.00 -1.56 0.00 0.00 34.95 32.34 2k3r s ARG 77 CO 0.06 0.27 -0.21 0.54 -0.81 0.00 0.00 175.30 175.15 2k3r s VAL 78 N -0.55 1.81 -0.14 7.11 0.11 -1.26 -1.76 120.40 125.72 2k3r s VAL 78 Ca 0.04 -0.88 -0.07 0.00 -2.93 0.00 0.00 61.98 58.14 2k3r s VAL 78 Cb -0.06 -1.58 -0.04 0.00 -1.53 0.00 0.00 36.38 33.17 2k3r s VAL 78 CO 0.00 0.50 0.12 -0.13 -3.33 0.00 0.00 175.10 172.27 2k3r s ARG 79 N 0.39 3.63 -0.20 1.54 0.52 -0.93 -4.96 118.95 118.94 2k3r s ARG 79 Ca -0.17 -0.19 -0.04 0.00 -0.52 0.00 0.00 55.73 54.82 2k3r s ARG 79 Cb -0.17 -3.22 -0.02 0.00 0.52 0.00 0.00 34.95 32.06 2k3r s ARG 79 CO 0.07 0.62 -0.04 -0.51 0.02 0.00 0.00 175.30 175.47 2k3r s LEU 80 N -0.58 3.03 -0.10 2.53 1.02 -1.26 -1.27 118.68 122.04 2k3r s LEU 80 Ca 0.12 -0.30 -0.01 0.00 0.02 0.00 0.00 54.13 53.96 2k3r s LEU 80 Cb -0.12 -1.76 -0.03 0.00 0.02 0.00 0.00 46.19 44.31 2k3r s LEU 80 CO 0.02 0.05 -0.04 -0.13 0.02 0.00 0.00 176.35 176.27 2k3r s ARG 81 N 1.08 3.09 -0.82 1.70 0.52 -0.51 -5.03 118.95 118.99 2k3r s ARG 81 Ca 0.01 -0.50 0.02 0.00 -0.52 0.00 0.00 55.73 54.74 2k3r s ARG 81 Cb -0.15 -2.74 0.28 0.00 0.52 0.00 0.00 34.95 32.87 2k3r s ARG 81 CO 0.00 0.55 1.11 1.04 0.02 0.00 0.00 175.30 178.02 2k3r n GLN 82 N 2.60 3.50 -2.26 3.54 1.13 -1.26 -3.38 117.38 121.25 2k3r n GLN 82 Ca -0.18 -4.65 -0.25 0.00 -1.94 0.00 0.00 57.00 49.97 2k3r n GLN 82 Cb 0.53 -2.36 0.08 0.00 0.11 0.00 0.00 30.24 28.59 2k3r n GLN 82 CO 0.00 0.00 0.00 0.21 -1.44 0.00 0.00 177.06 175.83 2k3r s LYS 83 N -2.83 2.09 -1.26 -1.09 2.20 -1.26 -4.94 119.74 112.65 2k3r s LYS 83 Ca 0.38 -0.38 -0.08 0.00 -0.36 0.00 0.00 55.97 55.52 2k3r s LYS 83 Cb 0.13 -2.19 -0.07 0.00 -1.51 0.00 0.00 37.83 34.19 2k3r s LYS 83 CO 0.01 -1.28 2.95 0.54 -0.36 0.00 0.00 175.35 177.22 2k3r n ARG 84 N -2.91 3.55 -3.63 4.03 1.74 -1.26 -3.97 116.66 114.21 2k3r n ARG 84 Ca 0.09 -2.26 -0.12 0.00 -0.77 0.00 0.00 57.85 54.79 2k3r n ARG 84 Cb 0.60 -2.61 -0.12 0.00 -1.02 0.00 0.00 32.46 29.31 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 1.16 0.21 0.37 5.56 1.75 -1.26 -5.13 119.30 121.95 2k3r s MET 85 Ca 0.66 0.78 -0.28 0.00 -1.25 0.00 0.00 55.69 55.59 2k3r s MET 85 Cb 0.21 -0.04 -0.11 0.00 2.84 0.00 0.00 34.83 37.74 2k3r s MET 85 CO -0.07 -0.32 1.44 -2.14 -0.65 0.00 0.00 175.02 173.29 2k3r s PRO 86 N 2.47 4.17 -0.07 4.11 0.02 -1.21 -4.79 135.00 139.69 2k3r s PRO 86 Ca 0.02 2.49 -0.26 0.00 0.02 0.00 0.00 61.00 63.27 2k3r s PRO 86 Cb -0.12 -2.99 0.06 0.00 0.02 0.00 0.00 34.50 31.46 2k3r s PRO 86 CO -0.10 -0.45 0.58 -3.38 -0.33 0.00 0.00 177.00 173.32 2k3r s HIS 87 N -1.12 -0.55 0.03 6.54 -3.43 -1.22 -1.20 115.29 114.34 2k3r s HIS 87 Ca 0.52 1.02 0.04 0.00 -0.80 0.00 0.00 55.06 55.84 2k3r s HIS 87 Cb -0.45 0.31 -0.02 0.00 -1.43 0.00 0.00 32.58 30.99 2k3r s HIS 87 CO 0.61 -0.51 -0.13 0.96 -2.00 0.00 0.00 174.74 173.66 2k3r s ILE 88 N -0.97 1.04 -0.11 -5.38 -4.36 -0.42 -1.43 121.20 109.58 2k3r s ILE 88 Ca -0.10 -0.92 0.03 0.00 -0.26 0.00 0.00 60.65 59.40 2k3r s ILE 88 Cb -0.02 -0.94 -0.01 0.00 1.25 0.00 0.00 42.46 42.74 2k3r s ILE 88 CO 0.07 0.02 -0.20 0.68 0.24 0.00 0.00 174.94 175.75 2k3r s VAL 89 N -0.79 2.39 -0.08 8.37 -7.23 -0.40 -1.10 120.40 121.56 2k3r s VAL 89 Ca 0.01 -0.90 0.04 0.00 -1.81 0.00 0.00 61.98 59.32 2k3r s VAL 89 Cb -0.07 -1.94 0.00 0.00 0.56 0.00 0.00 36.38 34.92 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 0.30 1.87 -0.06 1.32 1.01 0.34 -2.18 120.40 123.00 2k3r s VAL 90 Ca -0.15 -0.92 0.04 0.00 0.00 0.00 0.00 61.98 60.95 2k3r s VAL 90 Cb -0.17 -1.62 0.00 0.00 0.00 0.00 0.00 36.38 34.59 2k3r s VAL 90 CO 0.08 0.52 -0.17 -1.59 0.00 0.00 0.00 175.10 173.93 2k3r s LYS 91 N 0.30 1.96 -0.04 2.72 0.00 -0.73 0.13 119.74 124.09 2k3r s LYS 91 Ca -0.15 -0.61 0.06 0.00 0.00 0.00 0.00 55.97 55.27 2k3r s LYS 91 Cb -0.17 -1.64 -0.01 0.00 0.00 0.00 0.00 37.83 36.01 2k3r s LYS 91 CO 0.07 0.20 -0.23 0.00 0.00 0.00 0.00 175.35 175.38 2k3r h LEU 93 N 5.83 1.10 -0.86 0.00 3.38 -1.22 0.17 115.31 123.72 2k3r h LEU 93 Ca -0.37 -0.17 -0.07 0.00 0.09 0.00 0.00 57.88 57.36 2k3r h LEU 93 Cb 1.15 -0.29 -0.03 0.00 0.09 0.00 0.00 40.66 41.59 2k3r h LEU 93 CO 0.47 0.98 0.10 -0.33 0.09 0.00 0.00 178.44 179.75 2k3r h GLU 94 N 1.16 0.95 0.04 1.13 4.39 -1.93 0.84 114.58 121.17 2k3r h GLU 94 Ca 0.27 -0.23 -0.24 0.00 0.34 0.00 0.00 59.36 59.49 2k3r h GLU 94 Cb 0.22 -0.12 0.01 0.00 -0.10 0.00 0.00 28.75 28.75 2k3r h GLU 94 CO -0.02 0.88 -1.04 0.00 -1.16 0.00 0.00 179.01 177.66 2k3r n GLY 96 N 1.13 0.49 3.28 0.00 0.00 0.54 -5.01 105.19 105.61 2k3r n GLY 96 Ca -0.08 -0.12 -0.24 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 1.79 -0.15 1.61 3.76 -1.22 -4.94 115.29 114.15 2k3r s HIS 97 Ca 0.00 -0.41 -0.17 0.00 -0.15 0.00 0.00 55.06 54.33 2k3r s HIS 97 Cb 0.00 -1.00 -0.04 0.00 1.11 0.00 0.00 32.58 32.65 2k3r s HIS 97 CO 0.00 0.18 0.45 -1.50 -0.85 0.00 0.00 174.74 173.02 2k3r s ILE 98 N -1.07 5.19 -0.08 0.60 1.10 -1.26 -2.79 121.20 122.88 2k3r s ILE 98 Ca 0.07 0.87 0.02 0.00 -0.51 0.00 0.00 60.65 61.10 2k3r s ILE 98 Cb -0.10 -3.79 -0.02 0.00 0.15 0.00 0.00 42.46 38.71 2k3r s ILE 98 CO 0.04 0.30 -0.14 -0.04 -2.11 0.00 0.00 174.94 172.99 2k3r s MET 99 N 0.84 2.89 -0.12 3.50 -1.94 0.35 -4.96 119.30 119.86 2k3r s MET 99 Ca 0.24 -0.70 -0.04 0.00 -1.71 0.00 0.00 55.69 53.47 2k3r s MET 99 Cb -0.15 -2.48 -0.04 0.00 2.01 0.00 0.00 34.83 34.18 2k3r s MET 99 CO 0.09 0.44 0.04 1.03 -0.01 0.00 0.00 175.02 176.61 2k3r s ARG 100 N -0.24 3.36 -0.32 2.03 0.52 -1.26 0.13 118.95 123.16 2k3r s ARG 100 Ca 0.01 -0.35 -0.00 0.00 -0.52 0.00 0.00 55.73 54.87 2k3r s ARG 100 Cb -0.13 -2.97 0.10 0.00 0.52 0.00 0.00 34.95 32.47 2k3r s ARG 100 CO 0.03 0.58 0.10 -0.47 0.02 0.00 0.00 175.30 175.55 2k3r s TYR 101 N -0.51 1.97 0.46 -0.53 6.14 -0.26 -4.98 117.35 119.64 2k3r s TYR 101 Ca 0.10 -1.92 -0.24 0.00 0.64 0.00 0.00 57.07 55.64 2k3r s TYR 101 Cb -0.12 -1.87 -0.08 0.00 0.42 0.00 0.00 41.96 40.32 2k3r s TYR 101 CO 0.02 -0.88 1.36 -2.14 0.64 0.00 0.00 175.55 174.55 2k3r s PRO 102 N 1.47 3.64 0.10 4.97 0.02 -1.26 -1.30 135.00 142.65 2k3r s PRO 102 Ca 0.10 2.26 0.08 0.00 0.02 0.00 0.00 61.00 63.46 2k3r s PRO 102 Cb -0.18 -2.57 -0.03 0.00 0.02 0.00 0.00 34.50 31.73 2k3r s PRO 102 CO -0.22 -0.79 -0.20 0.71 -0.33 0.00 0.00 177.00 176.17 2k3r s TYR 103 N -1.27 1.70 -0.18 6.54 1.51 -0.34 -4.93 117.35 120.38 2k3r s TYR 103 Ca 0.62 -0.43 -0.05 0.00 -1.01 0.00 0.00 57.07 56.21 2k3r s TYR 103 Cb -0.40 -0.93 -0.03 0.00 -0.11 0.00 0.00 41.96 40.49 2k3r s TYR 103 CO 0.51 0.19 -0.01 0.42 -1.11 0.00 0.00 175.55 175.54 2k3r s ILE 104 N -1.22 3.98 0.00 2.71 1.01 -1.26 -3.34 121.20 123.07 2k3r s ILE 104 Ca 0.05 -0.31 0.00 0.00 0.00 0.00 0.00 60.65 60.39 2k3r s ILE 104 Cb -0.10 -2.78 0.00 0.00 0.01 0.00 0.00 42.46 39.60 2k3r s ILE 104 CO 0.04 0.46 0.00 0.29 0.00 0.00 0.00 174.94 175.73