#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 0.86 -0.41 1.64 5.08 -2.04 -2.43 114.58 117.28 2k3r h GLU 16 Ca 0.00 -0.28 -0.02 0.00 -1.00 0.00 0.00 59.36 58.06 2k3r h GLU 16 Cb 0.00 -0.07 -0.02 0.00 0.50 0.00 0.00 28.75 29.16 2k3r h GLU 16 CO 0.00 0.91 0.17 0.00 -1.00 0.00 0.00 179.01 179.09 2k3r h ARG 17 N 0.78 0.61 -0.35 2.33 3.08 -2.05 -2.24 114.38 116.55 2k3r h ARG 17 Ca 0.13 -0.11 -0.15 0.00 0.07 0.00 0.00 59.98 59.93 2k3r h ARG 17 Cb 0.58 -0.10 -0.01 0.00 0.08 0.00 0.00 29.97 30.52 2k3r h ARG 17 CO 0.04 0.56 -0.39 0.97 -1.07 0.00 0.00 179.97 180.08 2k3r h ILE 18 N 0.53 1.28 -0.68 2.04 2.10 -1.98 -3.26 117.51 117.53 2k3r h ILE 18 Ca 0.14 -1.57 -0.03 0.00 1.08 0.00 0.00 64.86 64.48 2k3r h ILE 18 Cb 0.17 1.43 -0.03 0.00 -1.09 0.00 0.00 36.82 37.30 2k3r h ILE 18 CO -0.01 0.52 0.30 -0.78 -1.08 0.00 0.00 178.15 177.09 2k3r h ASP 19 N 0.68 0.89 -0.52 2.19 1.82 -1.04 -0.79 116.42 119.66 2k3r h ASP 19 Ca 0.06 -0.11 -0.03 0.00 -0.39 0.00 0.00 57.03 56.56 2k3r h ASP 19 Cb 0.96 -0.23 -0.02 0.00 0.68 0.00 0.00 39.33 40.72 2k3r h ASP 19 CO 0.09 0.78 0.21 0.40 -1.61 0.00 0.00 179.24 179.11 2k3r h ILE 20 N 0.97 1.22 -0.79 2.25 1.08 -1.50 -1.75 117.51 118.99 2k3r h ILE 20 Ca 0.23 -0.67 -0.03 0.00 -0.39 0.00 0.00 64.86 64.01 2k3r h ILE 20 Cb 0.14 0.67 -0.04 0.00 -3.07 0.00 0.00 36.82 34.53 2k3r h ILE 20 CO -0.03 0.25 0.37 -0.07 -0.69 0.00 0.00 178.15 177.99 2k3r h LEU 21 N 0.71 1.04 -0.33 1.44 -0.00 -1.45 -1.03 115.31 115.69 2k3r h LEU 21 Ca 0.18 -0.14 0.00 0.00 -0.00 0.00 0.00 57.88 57.92 2k3r h LEU 21 Cb 0.19 -0.27 -0.02 0.00 -0.00 0.00 0.00 40.66 40.57 2k3r h LEU 21 CO -0.01 0.89 0.22 0.15 -0.00 0.00 0.00 178.44 179.68 2k3r h PHE 22 N 1.12 0.42 -0.79 1.13 3.57 -0.74 0.27 116.94 121.92 2k3r h PHE 22 Ca 0.27 0.01 -0.04 0.00 3.53 0.00 0.00 57.97 61.74 2k3r h PHE 22 Cb 0.13 -0.14 -0.04 0.00 2.79 0.00 0.00 35.95 38.69 2k3r h PHE 22 CO 0.01 0.27 0.33 0.66 -2.23 0.00 0.00 178.31 177.35 2k3r h SER 23 N 0.45 1.08 -0.66 0.41 4.64 -0.93 -1.43 113.55 117.11 2k3r h SER 23 Ca 0.12 -0.16 -0.04 0.00 -0.47 0.00 0.00 61.79 61.24 2k3r h SER 23 Cb -0.05 -0.28 -0.03 0.00 -0.31 0.00 0.00 62.40 61.73 2k3r h SER 23 CO -0.03 0.94 0.26 -0.07 -0.87 0.00 0.00 176.83 177.06 2k3r h LEU 24 N 1.14 0.92 -1.00 5.97 3.38 -1.02 -2.43 115.31 122.27 2k3r h LEU 24 Ca 0.27 -0.18 -0.04 0.00 0.09 0.00 0.00 57.88 58.02 2k3r h LEU 24 Cb 0.19 -0.24 -0.03 0.00 0.09 0.00 0.00 40.66 40.67 2k3r h LEU 24 CO -0.02 0.84 0.27 0.00 0.09 0.00 0.00 178.44 179.62 2k3r h ALA 25 N 1.11 1.21 -0.49 1.53 0.00 -0.00 -0.51 119.26 122.09 2k3r h ALA 25 Ca 0.22 -0.17 -0.09 0.00 0.00 0.00 0.00 54.91 54.87 2k3r h ALA 25 Cb 0.22 -0.27 -0.02 0.00 0.00 0.00 0.00 17.79 17.72 2k3r h ALA 25 CO -0.02 0.58 -0.04 1.49 0.00 0.00 0.00 179.25 181.27 2k3r h GLU 26 N 0.97 0.89 -0.39 0.00 4.81 -1.15 -1.69 114.58 118.02 2k3r h GLU 26 Ca 0.23 -0.30 -0.05 0.00 -0.13 0.00 0.00 59.36 59.11 2k3r h GLU 26 Cb 0.18 -0.07 -0.02 0.00 0.63 0.00 0.00 28.75 29.48 2k3r h GLU 26 CO -0.02 0.95 0.07 -0.09 -0.73 0.00 0.00 179.01 179.19 2k3r h ARG 27 N 0.75 0.65 -0.57 1.92 2.43 -0.87 -3.27 114.38 115.41 2k3r h ARG 27 Ca 0.13 -0.17 -0.08 0.00 -0.81 0.00 0.00 59.98 59.05 2k3r h ARG 27 Cb 0.57 -0.08 -0.02 0.00 -0.42 0.00 0.00 29.97 30.02 2k3r h ARG 27 CO 0.03 0.69 0.03 -0.24 -1.51 0.00 0.00 179.97 178.98 2k3r h VAL 28 N 0.50 1.26 -0.19 0.20 3.04 -1.19 -3.23 116.25 116.63 2k3r h VAL 28 Ca 0.12 -1.05 0.04 0.00 -1.01 0.00 0.00 66.70 64.80 2k3r h VAL 28 Cb 0.36 0.78 -0.07 0.00 -2.01 0.00 0.00 31.29 30.35 2k3r h VAL 28 CO 0.01 0.38 -0.51 0.15 -1.01 0.00 0.00 177.57 176.59 2k3r h PHE 29 N 0.89 -1.50 -0.21 3.17 3.57 -1.35 0.17 116.94 121.68 2k3r h PHE 29 Ca 0.17 0.06 -0.02 0.00 3.53 0.00 0.00 57.97 61.71 2k3r h PHE 29 Cb 0.48 0.68 -0.01 0.00 2.79 0.00 0.00 35.95 39.88 2k3r h PHE 29 CO 0.03 -0.52 0.03 -1.00 -2.23 0.00 0.00 178.31 174.62 2k3r h PRO 30 N -0.52 0.29 -0.14 6.41 0.13 -1.70 -3.20 132.00 133.28 2k3r h PRO 30 Ca 0.06 -0.04 -0.01 0.00 -0.87 0.00 0.00 66.00 65.14 2k3r h PRO 30 Cb 0.65 -0.05 -0.01 0.00 0.13 0.00 0.00 31.00 31.72 2k3r h PRO 30 CO -0.46 0.30 0.06 -0.92 -0.23 0.00 0.00 178.00 176.75 2k3r h TYR 31 N 0.29 0.20 -1.39 1.56 3.20 -1.16 -3.45 116.97 116.23 2k3r h TYR 31 Ca 0.07 -0.01 0.13 0.00 3.14 0.00 0.00 58.73 62.06 2k3r h TYR 31 Cb 0.15 -0.06 -0.22 0.00 1.54 0.00 0.00 36.73 38.14 2k3r h TYR 31 CO 0.00 0.26 0.06 0.45 -1.64 0.00 0.00 178.16 177.29 2k3r s SER 32 N -5.49 -0.84 0.34 -2.11 0.15 0.46 -5.05 113.70 101.16 2k3r s SER 32 Ca -0.14 1.10 0.05 0.00 0.70 0.00 0.00 55.95 57.67 2k3r s SER 32 Cb 0.07 1.93 0.70 0.00 -1.71 0.00 0.00 66.02 67.01 2k3r s SER 32 CO 0.69 -0.16 1.92 -0.65 1.20 0.00 0.00 173.24 176.24 2k3r h PRO 33 N 7.74 0.79 -0.56 5.44 0.11 -1.76 -2.47 132.00 141.29 2k3r h PRO 33 Ca -0.17 -0.05 -0.08 0.00 0.11 0.00 0.00 66.00 65.81 2k3r h PRO 33 Cb 1.11 -0.18 -0.02 0.00 0.11 0.00 0.00 31.00 32.02 2k3r h PRO 33 CO 0.09 0.52 0.02 0.93 -0.21 0.00 0.00 178.00 179.36 2k3r h GLU 34 N 0.82 0.97 -0.67 1.05 5.08 -1.92 0.59 114.58 120.50 2k3r h GLU 34 Ca 0.38 -0.30 -0.04 0.00 -1.00 0.00 0.00 59.36 58.40 2k3r h GLU 34 Cb 0.39 -0.09 -0.03 0.00 0.50 0.00 0.00 28.75 29.51 2k3r h GLU 34 CO -0.15 0.96 0.25 -0.07 -1.00 0.00 0.00 179.01 179.01 2k3r h LEU 35 N 0.85 0.93 -1.27 1.33 3.38 -1.86 -2.87 115.31 115.81 2k3r h LEU 35 Ca 0.16 -0.18 -0.03 0.00 0.09 0.00 0.00 57.88 57.93 2k3r h LEU 35 Cb 0.51 -0.24 -0.02 0.00 0.09 0.00 0.00 40.66 40.99 2k3r h LEU 35 CO 0.02 0.86 0.20 0.00 0.09 0.00 0.00 178.44 179.62 2k3r h ALA 36 N 1.11 1.43 -0.33 1.53 0.00 -0.37 -1.04 119.26 121.59 2k3r h ALA 36 Ca 0.22 -0.13 0.00 0.00 0.00 0.00 0.00 54.91 55.00 2k3r h ALA 36 Cb 0.23 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 17.80 2k3r h ALA 36 CO -0.02 0.44 0.21 -0.22 0.00 0.00 0.00 179.25 179.66 2k3r h LYS 37 N 0.70 0.44 -0.33 0.00 3.11 0.23 0.15 116.57 120.87 2k3r h LYS 37 Ca 0.17 -0.03 -0.06 0.00 -2.81 0.00 0.00 60.65 57.92 2k3r h LYS 37 Cb 0.13 -0.10 -0.01 0.00 -1.00 0.00 0.00 32.23 31.26 2k3r h LYS 37 CO -0.02 0.32 -0.02 0.00 -2.81 0.00 0.00 179.45 176.92 2k3r h ARG 38 N 0.44 0.60 -0.31 1.90 3.08 -1.28 -2.94 114.38 115.86 2k3r h ARG 38 Ca 0.12 -0.20 -0.03 0.00 0.07 0.00 0.00 59.98 59.94 2k3r h ARG 38 Cb -0.02 -0.05 -0.01 0.00 0.08 0.00 0.00 29.97 29.97 2k3r h ARG 38 CO -0.02 0.74 0.09 1.88 -1.07 0.00 0.00 179.97 181.58 2k3r h TYR 39 N 0.39 0.50 -0.43 3.04 -1.99 -0.74 -2.31 116.97 115.43 2k3r h TYR 39 Ca 0.09 -0.06 -0.04 0.00 2.00 0.00 0.00 58.73 60.72 2k3r h TYR 39 Cb 0.48 -0.14 -0.02 0.00 2.00 0.00 0.00 36.73 39.05 2k3r h TYR 39 CO 0.04 0.53 0.10 0.28 -0.00 0.00 0.00 178.16 179.10 2k3r h VAL 40 N 0.34 1.23 -0.41 -2.88 2.07 -0.75 -1.48 116.25 114.37 2k3r h VAL 40 Ca 0.10 -0.81 -0.03 0.00 0.82 0.00 0.00 66.70 66.77 2k3r h VAL 40 Cb 0.27 0.95 -0.02 0.00 -1.52 0.00 0.00 31.29 30.96 2k3r h VAL 40 CO -0.00 0.29 0.12 -0.33 0.02 0.00 0.00 177.57 177.67 2k3r h GLU 41 N 0.56 0.60 -0.53 1.57 5.08 -1.34 1.22 114.58 121.73 2k3r h GLU 41 Ca 0.13 -0.09 -0.01 0.00 -1.00 0.00 0.00 59.36 58.39 2k3r h GLU 41 Cb 0.33 -0.11 -0.03 0.00 0.50 0.00 0.00 28.75 29.45 2k3r h GLU 41 CO 0.00 0.53 0.29 1.25 -1.00 0.00 0.00 179.01 180.08 2k3r h LEU 42 N 0.59 0.67 -0.42 1.33 5.85 -1.36 0.41 115.31 122.39 2k3r h LEU 42 Ca 0.14 -0.10 -0.06 0.00 0.84 0.00 0.00 57.88 58.70 2k3r h LEU 42 Cb 0.19 -0.17 -0.02 0.00 0.37 0.00 0.00 40.66 41.03 2k3r h LEU 42 CO -0.01 0.58 0.04 0.00 -0.34 0.00 0.00 178.44 178.71 2k3r h ALA 43 N 1.12 0.56 -0.54 1.25 0.00 -0.10 0.37 119.26 121.93 2k3r h ALA 43 Ca 0.19 -0.24 -0.05 0.00 0.00 0.00 0.00 54.91 54.80 2k3r h ALA 43 Cb 0.06 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 17.67 2k3r h ALA 43 CO -0.03 0.31 0.13 1.25 0.00 0.00 0.00 179.25 180.91 2k3r h LEU 44 N 0.56 0.82 -0.85 0.00 5.85 0.23 -0.34 115.31 121.57 2k3r h LEU 44 Ca 0.12 -0.23 -0.04 0.00 0.84 0.00 0.00 57.88 58.57 2k3r h LEU 44 Cb 0.43 -0.22 -0.04 0.00 0.37 0.00 0.00 40.66 41.20 2k3r h LEU 44 CO 0.01 0.84 0.35 -0.07 -0.34 0.00 0.00 178.44 179.24 2k3r h LEU 45 N 0.76 1.09 -0.49 2.25 4.07 -0.07 -2.09 115.31 120.82 2k3r h LEU 45 Ca 0.17 -0.15 -0.00 0.00 0.08 0.00 0.00 57.88 57.97 2k3r h LEU 45 Cb 0.34 -0.28 -0.02 0.00 1.08 0.00 0.00 40.66 41.78 2k3r h LEU 45 CO 0.00 0.95 0.29 0.58 -1.08 0.00 0.00 178.44 179.18 2k3r h VAL 46 N 1.17 1.15 -0.39 1.22 2.07 -0.67 -2.98 116.25 117.81 2k3r h VAL 46 Ca 0.27 -0.35 -0.01 0.00 0.82 0.00 0.00 66.70 67.44 2k3r h VAL 46 Cb 0.18 0.50 -0.02 0.00 -1.52 0.00 0.00 31.29 30.43 2k3r h VAL 46 CO -0.03 0.16 0.20 -0.61 0.02 0.00 0.00 177.57 177.31 2k3r h GLN 47 N 0.65 0.56 -0.20 1.57 4.15 -0.37 1.35 115.11 122.82 2k3r h GLN 47 Ca 0.18 -0.07 -0.03 0.00 0.77 0.00 0.00 58.65 59.50 2k3r h GLN 47 Cb -0.00 -0.10 -0.01 0.00 0.21 0.00 0.00 27.48 27.57 2k3r h GLN 47 CO -0.03 0.47 0.02 -0.56 -1.93 0.00 0.00 178.83 176.80 2k3r h GLN 48 N 0.50 0.34 -0.45 1.69 3.07 -1.59 0.67 115.11 119.35 2k3r h GLN 48 Ca 0.14 -0.10 -0.06 0.00 0.09 0.00 0.00 58.65 58.72 2k3r h GLN 48 Cb 0.09 -0.04 -0.02 0.00 0.08 0.00 0.00 27.48 27.59 2k3r h GLN 48 CO -0.02 0.51 0.05 -0.22 0.09 0.00 0.00 178.83 179.24 2k3r h LYS 49 N 0.13 0.76 0.00 0.06 3.64 -1.22 0.42 116.57 120.36 2k3r h LYS 49 Ca 0.06 -0.22 0.00 0.00 -1.27 0.00 0.00 60.65 59.22 2k3r h LYS 49 Cb 0.34 -0.08 0.00 0.00 -0.41 0.00 0.00 32.23 32.08 2k3r h LYS 49 CO 0.01 0.79 0.00 0.00 -2.27 0.00 0.00 179.45 177.98 2k3r n ALA 50 N -2.40 2.02 -3.47 5.00 0.00 0.46 -4.95 120.51 117.18 2k3r n ALA 50 Ca 0.00 -0.01 -0.21 0.00 0.00 0.00 0.00 53.44 53.22 2k3r n ALA 50 Cb 0.26 -1.41 0.06 0.00 0.00 0.00 0.00 19.45 18.36 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 -2.00 -2.66 -4.47 0.00 4.81 0.22 -4.95 118.16 109.11 2k3r n LYS 51 Ca 0.05 0.70 -0.34 0.00 -0.87 0.00 0.00 58.31 57.85 2k3r n LYS 51 Cb 0.32 -5.19 -0.13 0.00 0.02 0.00 0.00 35.03 30.05 2k3r n LYS 51 CO 0.00 0.00 0.00 0.08 1.17 0.00 0.00 177.40 178.65 2k3r s VAL 52 N -3.45 3.69 0.11 3.15 1.01 -0.52 -5.03 120.40 119.35 2k3r s VAL 52 Ca 0.36 -0.43 -0.30 0.00 0.00 0.00 0.00 61.98 61.61 2k3r s VAL 52 Cb -0.08 -2.61 -0.06 0.00 0.00 0.00 0.00 36.38 33.63 2k3r s VAL 52 CO 0.79 0.50 1.03 -0.75 0.00 0.00 0.00 175.10 176.67 2k3r s LYS 53 N 0.40 4.62 -0.23 2.72 2.20 -1.26 -4.88 119.74 123.30 2k3r s LYS 53 Ca -0.05 1.56 -0.04 0.00 -0.36 0.00 0.00 55.97 57.08 2k3r s LYS 53 Cb -0.15 -3.36 0.08 0.00 -1.51 0.00 0.00 37.83 32.90 2k3r s LYS 53 CO 0.03 0.08 0.14 0.42 -0.36 0.00 0.00 175.35 175.66 2k3r s ILE 54 N 0.19 -0.14 0.23 5.43 1.01 -1.26 -5.04 121.20 121.62 2k3r s ILE 54 Ca 0.50 -0.39 -0.07 0.00 0.00 0.00 0.00 60.65 60.69 2k3r s ILE 54 Cb -0.25 -0.76 0.18 0.00 0.01 0.00 0.00 42.46 41.64 2k3r s ILE 54 CO 0.31 -0.44 1.81 -0.65 0.00 0.00 0.00 174.94 175.97 2k3r h PRO 55 N 8.39 0.74 0.00 2.79 0.11 -2.03 -3.41 132.00 138.60 2k3r h PRO 55 Ca -0.17 -0.04 0.00 0.00 0.11 0.00 0.00 66.00 65.90 2k3r h PRO 55 Cb 1.10 -0.17 0.00 0.00 0.11 0.00 0.00 31.00 32.04 2k3r h PRO 55 CO 0.34 0.49 -0.06 0.54 -0.21 0.00 0.00 178.00 179.10 2k3r n ARG 56 N -4.75 4.17 -0.21 1.05 1.74 -1.26 -4.78 116.66 112.62 2k3r n ARG 56 Ca 0.11 0.00 -0.07 0.00 -0.77 0.00 0.00 57.85 57.12 2k3r n ARG 56 Cb 0.22 -0.53 0.03 0.00 -1.02 0.00 0.00 32.46 31.15 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 0.86 0.00 5.56 1.57 -1.97 -0.49 116.57 122.11 2k3r h LYS 57 Ca 0.00 -0.15 -0.35 0.00 -1.87 0.00 0.00 60.65 58.28 2k3r h LYS 57 Cb 0.02 -0.14 -0.07 0.00 0.08 0.00 0.00 32.23 32.12 2k3r h LYS 57 CO 0.00 0.73 -2.31 0.91 -0.57 0.00 0.00 179.45 178.21 2k3r n TRP 58 N -4.50 0.00 -0.19 -1.35 7.02 -1.26 -4.41 117.44 112.75 2k3r n TRP 58 Ca 0.03 0.00 -0.09 0.00 -1.02 0.00 0.00 57.50 56.43 2k3r n TRP 58 Cb 0.15 -0.93 0.02 0.00 -2.42 0.00 0.00 31.31 28.13 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 0.87 -0.02 -0.99 1.57 -1.81 -2.61 116.57 113.58 2k3r h LYS 59 Ca -0.52 -0.21 0.00 0.00 -1.87 0.00 0.00 60.65 58.05 2k3r h LYS 59 Cb 2.09 -0.12 0.00 0.00 0.08 0.00 0.00 32.23 34.28 2k3r h LYS 59 CO 0.00 0.82 -0.18 0.54 -0.57 0.00 0.00 179.45 180.06 2k3r n ARG 60 N -4.42 1.64 -2.05 3.15 5.12 -0.20 -4.42 116.66 115.48 2k3r n ARG 60 Ca 0.02 -1.24 -0.24 0.00 -1.93 0.00 0.00 57.85 54.46 2k3r n ARG 60 Cb 0.23 -1.47 0.02 0.00 -1.16 0.00 0.00 32.46 30.07 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 0.40 3.61 -3.86 5.56 1.74 -0.99 -4.91 116.66 118.21 2k3r n ARG 61 Ca 0.13 -4.19 -0.09 0.00 -0.77 0.00 0.00 57.85 52.93 2k3r n ARG 61 Cb 0.47 -2.28 -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 -3.60 0.19 0.50 -1.55 1.13 -1.22 -0.45 117.35 112.35 2k3r s TYR 62 Ca 0.51 -0.58 -0.09 0.00 -1.41 0.00 0.00 57.07 55.50 2k3r s TYR 62 Cb 0.41 -0.02 -0.05 0.00 -1.10 0.00 0.00 41.96 41.20 2k3r s TYR 62 CO 0.02 -0.62 0.86 0.00 -2.51 0.00 0.00 175.55 173.30 2k3r h LYS 64 N 0.35 1.20 0.00 0.00 3.64 -2.00 -2.84 116.57 116.93 2k3r h LYS 64 Ca -0.46 -0.18 -0.04 0.00 -1.27 0.00 0.00 60.65 58.69 2k3r h LYS 64 Cb 1.20 -0.21 -0.01 0.00 -0.41 0.00 0.00 32.23 32.79 2k3r h LYS 64 CO 0.62 0.93 -1.35 1.17 -2.27 0.00 0.00 179.45 178.55 2k3r n LYS 65 N -4.30 1.32 -0.10 1.90 4.81 -1.26 -4.67 118.16 115.86 2k3r n LYS 65 Ca 0.08 -0.04 -0.08 0.00 -0.87 0.00 0.00 58.31 57.40 2k3r n LYS 65 Cb 0.15 -1.16 0.07 0.00 0.02 0.00 0.00 35.03 34.11 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 -0.74 -4.27 0.00 8.25 -1.07 -4.69 115.22 108.59 2k3r n HIS 67 Ca 0.00 0.00 -0.16 0.00 -0.26 0.00 0.00 57.72 57.30 2k3r n HIS 67 Cb 0.44 -3.23 -0.10 0.00 1.12 0.00 0.00 29.99 28.22 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 -2.78 1.59 0.19 -1.41 0.00 -1.26 -3.63 121.76 114.46 2k3r s ALA 68 Ca 0.00 -1.49 -0.32 0.00 0.00 0.00 0.00 51.96 50.15 2k3r s ALA 68 Cb -0.00 -0.01 -0.11 0.00 0.00 0.00 0.00 23.12 23.00 2k3r s ALA 68 CO 0.00 -0.02 1.71 0.12 0.00 0.00 0.00 175.76 177.57 2k3r s PHE 69 N -3.01 2.86 -0.39 0.00 2.19 -1.25 -2.68 117.98 115.69 2k3r s PHE 69 Ca 0.17 0.36 -0.11 0.00 0.33 0.00 0.00 56.93 57.67 2k3r s PHE 69 Cb 0.00 -4.10 0.04 0.00 -1.31 0.00 0.00 43.02 37.65 2k3r s PHE 69 CO 0.03 -4.21 0.22 -1.17 1.83 0.00 0.00 175.22 171.92 2k3r s LEU 70 N 1.34 4.84 -0.01 6.12 1.98 0.41 -4.80 118.68 128.55 2k3r s LEU 70 Ca 0.75 -1.10 0.02 0.00 -2.89 0.00 0.00 54.13 50.90 2k3r s LEU 70 Cb -0.48 -2.02 0.00 0.00 0.66 0.00 0.00 46.19 44.35 2k3r s LEU 70 CO 0.32 -0.43 -0.05 -0.69 -1.89 0.00 0.00 176.35 173.62 2k3r s VAL 71 N 1.53 0.45 0.49 1.68 1.01 -1.26 -4.72 120.40 119.59 2k3r s VAL 71 Ca 0.02 -0.19 -0.23 0.00 0.00 0.00 0.00 61.98 61.57 2k3r s VAL 71 Cb -0.20 -0.41 -0.07 0.00 0.00 0.00 0.00 36.38 35.70 2k3r s VAL 71 CO 0.06 0.15 1.35 -2.84 0.00 0.00 0.00 175.10 173.82 2k3r s PRO 72 N 0.18 3.47 0.00 2.72 0.02 -1.26 -3.22 135.00 136.91 2k3r s PRO 72 Ca -0.02 2.24 0.00 0.00 0.02 0.00 0.00 61.00 63.24 2k3r s PRO 72 Cb -0.06 -2.45 0.00 0.00 0.02 0.00 0.00 34.50 32.01 2k3r s PRO 72 CO -0.00 -0.93 0.00 0.41 -0.33 0.00 0.00 177.00 176.15 2k3r n GLY 73 N 0.64 3.37 0.10 0.52 0.00 0.55 -4.92 105.19 105.45 2k3r n GLY 73 Ca 0.08 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.10 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 -1.58 0.00 1.06 -0.61 5.41 -1.20 -4.75 119.36 117.70 2k3r n ILE 74 Ca 0.00 0.22 0.12 0.00 1.00 0.00 0.00 62.75 64.09 2k3r n ILE 74 Cb 0.00 -1.18 0.13 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 -2.01 2.44 -3.58 4.38 6.94 -1.26 -4.79 115.26 117.38 2k3r n ASN 75 Ca 0.00 -1.74 -0.16 0.00 -0.02 0.00 0.00 54.58 52.66 2k3r n ASN 75 Cb 0.00 0.15 -0.06 0.00 -2.36 0.00 0.00 39.78 37.51 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 -2.17 -1.43 -0.01 -2.53 0.00 -1.26 -0.50 121.76 113.86 2k3r s ALA 76 Ca 0.26 0.87 0.05 0.00 0.00 0.00 0.00 51.96 53.14 2k3r s ALA 76 Cb 0.19 0.16 -0.01 0.00 0.00 0.00 0.00 23.12 23.47 2k3r s ALA 76 CO 0.40 -0.40 -0.17 0.50 0.00 0.00 0.00 175.76 176.08 2k3r s ARG 77 N -1.70 1.42 -0.06 0.00 3.52 -0.19 0.21 118.95 122.14 2k3r s ARG 77 Ca -0.09 -0.62 0.04 0.00 -0.13 0.00 0.00 55.73 54.93 2k3r s ARG 77 Cb -0.01 -1.37 -0.00 0.00 -1.56 0.00 0.00 34.95 32.01 2k3r s ARG 77 CO 0.04 0.37 -0.19 0.54 -0.81 0.00 0.00 175.30 175.25 2k3r s VAL 78 N -0.39 1.63 -0.15 7.11 0.11 -1.26 -0.14 120.40 127.31 2k3r s VAL 78 Ca 0.06 -0.80 -0.03 0.00 -2.93 0.00 0.00 61.98 58.29 2k3r s VAL 78 Cb -0.07 -1.41 -0.02 0.00 -1.53 0.00 0.00 36.38 33.35 2k3r s VAL 78 CO -0.01 0.46 -0.06 -0.60 -3.33 0.00 0.00 175.10 171.57 2k3r s ARG 79 N 0.21 3.58 -0.31 1.54 3.52 -0.50 -4.93 118.95 122.06 2k3r s ARG 79 Ca -0.10 -0.56 -0.09 0.00 -0.13 0.00 0.00 55.73 54.85 2k3r s ARG 79 Cb -0.14 -2.84 -0.01 0.00 -1.56 0.00 0.00 34.95 30.40 2k3r s ARG 79 CO 0.04 0.25 0.15 -0.51 -0.81 0.00 0.00 175.30 174.42 2k3r s LEU 80 N 0.32 4.10 -0.14 -0.88 1.02 -1.26 -1.86 118.68 119.98 2k3r s LEU 80 Ca -0.05 -0.53 -0.06 0.00 0.02 0.00 0.00 54.13 53.51 2k3r s LEU 80 Cb -0.14 -2.00 -0.04 0.00 0.02 0.00 0.00 46.19 44.03 2k3r s LEU 80 CO 0.04 -0.19 0.06 -0.13 0.02 0.00 0.00 176.35 176.14 2k3r s ARG 81 N 1.61 3.57 -0.31 1.70 0.52 -0.57 -5.04 118.95 120.43 2k3r s ARG 81 Ca 0.04 -0.32 0.00 0.00 -0.52 0.00 0.00 55.73 54.93 2k3r s ARG 81 Cb -0.17 -3.08 0.07 0.00 0.52 0.00 0.00 34.95 32.29 2k3r s ARG 81 CO 0.06 0.50 0.01 -1.14 0.02 0.00 0.00 175.30 174.75 2k3r s GLN 82 N -0.28 2.13 0.27 3.54 2.00 -1.26 -3.36 119.66 122.71 2k3r s GLN 82 Ca 0.08 -1.50 0.02 0.00 -2.00 0.00 0.00 55.36 51.96 2k3r s GLN 82 Cb -0.12 -3.17 -0.05 0.00 0.80 0.00 0.00 33.01 30.47 2k3r s GLN 82 CO 0.02 -0.74 0.10 0.15 -0.50 0.00 0.00 175.29 174.31 2k3r s LYS 83 N 1.12 1.47 -1.34 1.67 1.02 -1.26 -4.99 119.74 117.43 2k3r s LYS 83 Ca -0.01 -1.81 -0.09 0.00 0.02 0.00 0.00 55.97 54.09 2k3r s LYS 83 Cb -0.20 -0.32 -0.07 0.00 -0.52 0.00 0.00 37.83 36.71 2k3r s LYS 83 CO -0.04 -0.30 2.94 0.54 -0.92 0.00 0.00 175.35 177.57 2k3r n ARG 84 N -0.51 3.62 -3.39 1.68 1.74 -1.26 -4.05 116.66 114.48 2k3r n ARG 84 Ca -0.00 -2.28 -0.13 0.00 -0.77 0.00 0.00 57.85 54.67 2k3r n ARG 84 Cb 0.66 -2.65 -0.09 0.00 -1.02 0.00 0.00 32.46 29.35 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 1.33 0.31 0.37 5.56 1.75 -1.26 -5.10 119.30 122.25 2k3r s MET 85 Ca 0.67 0.31 -0.28 0.00 -1.25 0.00 0.00 55.69 55.13 2k3r s MET 85 Cb 0.20 -0.70 -0.11 0.00 2.84 0.00 0.00 34.83 37.07 2k3r s MET 85 CO -0.06 -0.74 1.46 -2.14 -0.65 0.00 0.00 175.02 172.89 2k3r s PRO 86 N 2.46 4.15 -0.06 4.11 0.02 -1.15 -4.86 135.00 139.67 2k3r s PRO 86 Ca 0.10 2.51 -0.11 0.00 0.02 0.00 0.00 61.00 63.53 2k3r s PRO 86 Cb -0.15 -2.99 0.02 0.00 0.02 0.00 0.00 34.50 31.41 2k3r s PRO 86 CO -0.18 -0.48 0.27 -1.01 -0.33 0.00 0.00 177.00 175.27 2k3r s HIS 87 N -1.11 -0.21 0.03 6.54 3.76 -1.21 -1.98 115.29 121.11 2k3r s HIS 87 Ca 0.52 0.46 0.05 0.00 -0.15 0.00 0.00 55.06 55.95 2k3r s HIS 87 Cb -0.45 0.08 -0.02 0.00 1.11 0.00 0.00 32.58 33.29 2k3r s HIS 87 CO 0.61 -0.25 -0.16 0.96 -0.85 0.00 0.00 174.74 175.06 2k3r s ILE 88 N -0.56 1.27 -0.09 0.60 -4.36 -0.82 -1.51 121.20 115.73 2k3r s ILE 88 Ca -0.07 -0.99 0.04 0.00 -0.26 0.00 0.00 60.65 59.37 2k3r s ILE 88 Cb -0.04 -1.12 -0.00 0.00 1.25 0.00 0.00 42.46 42.55 2k3r s ILE 88 CO 0.02 0.11 -0.23 0.68 0.24 0.00 0.00 174.94 175.75 2k3r s VAL 89 N -0.76 2.16 -0.09 8.37 -7.23 -0.78 -0.93 120.40 121.15 2k3r s VAL 89 Ca 0.04 -1.00 0.04 0.00 -1.81 0.00 0.00 61.98 59.25 2k3r s VAL 89 Cb -0.08 -1.82 0.00 0.00 0.56 0.00 0.00 36.38 35.05 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 0.19 1.89 -0.04 1.32 1.01 0.21 -1.41 120.40 123.57 2k3r s VAL 90 Ca -0.14 -0.93 0.04 0.00 0.00 0.00 0.00 61.98 60.96 2k3r s VAL 90 Cb -0.17 -1.64 -0.02 0.00 0.00 0.00 0.00 36.38 34.55 2k3r s VAL 90 CO 0.07 0.52 -0.17 -1.59 0.00 0.00 0.00 175.10 173.94 2k3r s LYS 91 N 0.32 2.43 -0.21 2.72 0.00 0.80 0.70 119.74 126.50 2k3r s LYS 91 Ca -0.16 -0.74 -0.20 0.00 0.00 0.00 0.00 55.97 54.87 2k3r s LYS 91 Cb -0.17 -2.31 -0.03 0.00 0.00 0.00 0.00 37.83 35.32 2k3r s LYS 91 CO 0.07 0.61 0.60 0.00 0.00 0.00 0.00 175.35 176.64 2k3r h LEU 93 N 8.30 0.70 -0.08 0.00 3.38 -1.11 -0.55 115.31 125.95 2k3r h LEU 93 Ca -0.31 -0.23 -0.11 0.00 0.09 0.00 0.00 57.88 57.32 2k3r h LEU 93 Cb 1.14 -0.18 0.00 0.00 0.09 0.00 0.00 40.66 41.71 2k3r h LEU 93 CO 0.76 0.74 -0.38 -0.33 0.09 0.00 0.00 178.44 179.33 2k3r h GLU 94 N 0.63 0.41 -0.00 1.13 5.08 -1.92 -3.26 114.58 116.63 2k3r h GLU 94 Ca 0.15 -0.33 -0.18 0.00 -1.00 0.00 0.00 59.36 58.00 2k3r h GLU 94 Cb 0.31 0.07 -0.01 0.00 0.50 0.00 0.00 28.75 29.61 2k3r h GLU 94 CO 0.00 0.96 -0.83 0.00 -1.00 0.00 0.00 179.01 178.14 2k3r n GLY 96 N 0.79 0.56 3.29 0.00 0.00 -0.23 -5.02 105.19 104.59 2k3r n GLY 96 Ca -0.03 -0.21 -0.25 0.00 0.00 0.00 0.00 46.02 45.53 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 1.86 -0.16 1.61 3.76 -1.14 -4.85 115.29 114.38 2k3r s HIS 97 Ca 0.00 -0.40 -0.17 0.00 -0.15 0.00 0.00 55.06 54.34 2k3r s HIS 97 Cb 0.00 -1.04 -0.04 0.00 1.11 0.00 0.00 32.58 32.61 2k3r s HIS 97 CO 0.00 0.19 0.43 -1.50 -0.85 0.00 0.00 174.74 173.01 2k3r s ILE 98 N -1.06 5.20 -0.11 0.60 1.10 -1.26 0.20 121.20 125.87 2k3r s ILE 98 Ca 0.08 0.83 0.00 0.00 -0.51 0.00 0.00 60.65 61.04 2k3r s ILE 98 Cb -0.10 -3.77 -0.02 0.00 0.15 0.00 0.00 42.46 38.72 2k3r s ILE 98 CO 0.04 0.30 -0.11 -0.32 -2.11 0.00 0.00 174.94 172.74 2k3r s MET 99 N 0.91 3.19 -0.15 3.50 -2.45 0.22 -4.98 119.30 119.54 2k3r s MET 99 Ca 0.22 -0.64 -0.08 0.00 -1.25 0.00 0.00 55.69 53.94 2k3r s MET 99 Cb -0.15 -2.63 -0.04 0.00 1.25 0.00 0.00 34.83 33.26 2k3r s MET 99 CO 0.08 0.35 0.13 1.03 1.05 0.00 0.00 175.02 177.67 2k3r s ARG 100 N -0.00 3.69 -0.34 4.11 0.52 -1.26 0.64 118.95 126.31 2k3r s ARG 100 Ca -0.03 -0.18 0.03 0.00 -0.52 0.00 0.00 55.73 55.03 2k3r s ARG 100 Cb -0.14 -3.25 0.10 0.00 0.52 0.00 0.00 34.95 32.18 2k3r s ARG 100 CO 0.04 0.60 0.07 -0.47 0.02 0.00 0.00 175.30 175.56 2k3r s TYR 101 N -0.52 3.20 0.46 -0.53 6.14 -0.11 -4.96 117.35 121.04 2k3r s TYR 101 Ca 0.12 -2.67 -0.24 0.00 0.64 0.00 0.00 57.07 54.91 2k3r s TYR 101 Cb -0.12 -2.60 -0.08 0.00 0.42 0.00 0.00 41.96 39.59 2k3r s TYR 101 CO 0.02 -0.93 1.37 -2.14 0.64 0.00 0.00 175.55 174.51 2k3r s PRO 102 N 1.06 3.63 -0.02 4.97 0.02 -1.26 -1.95 135.00 141.45 2k3r s PRO 102 Ca 0.11 2.28 0.00 0.00 0.02 0.00 0.00 61.00 63.41 2k3r s PRO 102 Cb -0.19 -2.57 0.03 0.00 0.02 0.00 0.00 34.50 31.78 2k3r s PRO 102 CO -0.12 -0.81 0.02 -0.47 -0.33 0.00 0.00 177.00 175.29 2k3r s TYR 103 N -1.26 0.10 -0.15 6.54 5.04 -0.84 -4.93 117.35 121.86 2k3r s TYR 103 Ca 0.63 0.09 -0.02 0.00 -2.44 0.00 0.00 57.07 55.32 2k3r s TYR 103 Cb -0.41 -0.27 -0.02 0.00 0.35 0.00 0.00 41.96 41.62 2k3r s TYR 103 CO 0.51 -0.09 -0.08 0.42 -1.34 0.00 0.00 175.55 174.97 2k3r s ILE 104 N 0.97 3.46 0.00 3.14 1.01 -1.26 -2.91 121.20 125.61 2k3r s ILE 104 Ca -0.09 -0.51 0.00 0.00 0.00 0.00 0.00 60.65 60.06 2k3r s ILE 104 Cb -0.12 -2.50 0.00 0.00 0.01 0.00 0.00 42.46 39.85 2k3r s ILE 104 CO -0.02 0.50 0.00 0.29 0.00 0.00 0.00 174.94 175.71