#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kaw s ALA 32 N 0.00 2.30 0.16 1.69 0.00 -1.26 -4.80 121.76 119.85 3kaw s ALA 32 Ca 0.00 0.75 -0.13 0.00 0.00 0.00 0.00 51.96 52.58 3kaw s ALA 32 Cb 0.00 -3.40 0.06 0.00 0.00 0.00 0.00 23.12 19.78 3kaw s ALA 32 CO 0.00 -1.57 1.73 -1.00 0.00 0.00 0.00 175.76 174.92 3kaw h PRO 33 N -0.06 0.82 -0.13 0.00 0.13 -1.99 -0.52 132.00 130.24 3kaw h PRO 33 Ca -0.47 -0.14 -0.04 0.00 -0.87 0.00 0.00 66.00 64.47 3kaw h PRO 33 Cb 1.27 -0.14 -0.01 0.00 0.13 0.00 0.00 31.00 32.26 3kaw h PRO 33 CO 0.52 0.71 -0.10 0.93 -0.23 0.00 0.00 178.00 179.83 3kaw h GLU 34 N 0.76 0.20 -0.19 0.86 3.07 -1.94 -2.01 114.58 115.33 3kaw h GLU 34 Ca 0.19 -0.04 -0.15 0.00 -0.50 0.00 0.00 59.36 58.85 3kaw h GLU 34 Cb 0.18 -0.03 0.00 0.00 -0.84 0.00 0.00 28.75 28.06 3kaw h GLU 34 CO -0.02 0.32 -0.48 1.49 -1.40 0.00 0.00 179.01 178.92 3kaw h GLU 35 N 0.20 0.67 -0.34 2.33 4.57 -1.78 -1.42 114.58 118.81 3kaw h GLU 35 Ca 0.04 -0.46 -0.11 0.00 -1.18 0.00 0.00 59.36 57.66 3kaw h GLU 35 Cb 0.30 0.07 -0.01 0.00 -0.16 0.00 0.00 28.75 28.95 3kaw h GLU 35 CO 0.02 1.08 -0.23 0.07 -1.18 0.00 0.00 179.01 178.77 3kaw h ARG 36 N 0.36 0.67 -0.57 1.92 0.11 -0.88 -0.16 114.38 115.82 3kaw h ARG 36 Ca -0.01 -0.26 -0.10 0.00 0.10 0.00 0.00 59.98 59.71 3kaw h ARG 36 Cb 1.09 -0.03 -0.02 0.00 1.11 0.00 0.00 29.97 32.12 3kaw h ARG 36 CO 0.10 0.84 -0.04 0.00 0.10 0.00 0.00 179.97 180.98 3kaw h ARG 38 N 0.93 0.65 -0.69 0.00 2.43 -0.88 0.37 114.38 117.18 3kaw h ARG 38 Ca 0.16 -0.15 -0.01 0.00 -0.81 0.00 0.00 59.98 59.16 3kaw h ARG 38 Cb 0.60 -0.09 -0.03 0.00 -0.42 0.00 0.00 29.97 30.03 3kaw h ARG 38 CO 0.04 0.67 0.40 -0.07 -1.51 0.00 0.00 179.97 179.49 3kaw h LEU 39 N 0.52 0.85 -1.35 3.80 -0.00 -0.74 0.26 115.31 118.65 3kaw h LEU 39 Ca 0.13 -0.08 -0.05 0.00 -0.00 0.00 0.00 57.88 57.87 3kaw h LEU 39 Cb 0.31 -0.22 -0.01 0.00 -0.00 0.00 0.00 40.66 40.74 3kaw h LEU 39 CO 0.00 0.68 -0.26 0.00 -0.00 0.00 0.00 178.44 178.87 3kaw h ALA 40 N 1.20 1.16 -0.10 1.53 0.00 -0.63 -1.18 119.26 121.25 3kaw h ALA 40 Ca 0.25 -0.24 -0.13 0.00 0.00 0.00 0.00 54.91 54.79 3kaw h ALA 40 Cb 0.01 -0.04 0.01 0.00 0.00 0.00 0.00 17.79 17.76 3kaw h ALA 40 CO -0.04 0.32 -0.44 0.00 0.00 0.00 0.00 179.25 179.09 3kaw h ALA 41 N 1.74 0.19 -0.04 0.00 0.00 0.17 -2.27 119.26 119.05 3kaw h ALA 41 Ca -0.00 -0.48 -0.05 0.00 0.00 0.00 0.00 54.91 54.38 3kaw h ALA 41 Cb 0.64 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.41 3kaw h ALA 41 CO 0.03 0.33 -0.21 1.96 0.00 0.00 0.00 179.25 181.37 3kaw h GLN 42 N 0.06 0.06 -0.23 0.00 4.20 -0.18 -1.58 115.11 117.44 3kaw h GLN 42 Ca -0.03 -0.01 -0.13 0.00 0.06 0.00 0.00 58.65 58.54 3kaw h GLN 42 Cb 1.08 -0.01 -0.00 0.00 0.30 0.00 0.00 27.48 28.86 3kaw h GLN 42 CO 0.09 0.26 -0.35 0.00 -0.67 0.00 0.00 178.83 178.17 3kaw h ALA 43 N 1.74 0.35 -0.42 3.87 0.00 -1.19 -2.21 119.26 121.40 3kaw h ALA 43 Ca 0.01 -0.43 -0.01 0.00 0.00 0.00 0.00 54.91 54.48 3kaw h ALA 43 Cb 0.40 -0.06 -0.02 0.00 0.00 0.00 0.00 17.79 18.10 3kaw h ALA 43 CO 0.03 0.41 0.24 0.00 0.00 0.00 0.00 179.25 179.92 3kaw h ILE 45 N 0.55 0.90 -0.38 0.00 2.04 -1.26 0.29 117.51 119.66 3kaw h ILE 45 Ca 0.15 -0.13 -0.00 0.00 1.00 0.00 0.00 64.86 65.88 3kaw h ILE 45 Cb 0.04 0.49 -0.02 0.00 -0.74 0.00 0.00 36.82 36.59 3kaw h ILE 45 CO -0.02 0.07 0.23 0.03 0.00 0.00 0.00 178.15 178.46 3kaw h ARG 46 N 0.38 0.51 -0.60 2.37 3.08 -1.10 -0.30 114.38 118.73 3kaw h ARG 46 Ca 0.21 -0.04 -0.10 0.00 0.07 0.00 0.00 59.98 60.11 3kaw h ARG 46 Cb 0.16 -0.11 -0.02 0.00 0.08 0.00 0.00 29.97 30.08 3kaw h ARG 46 CO -0.18 0.37 -0.03 0.00 -1.07 0.00 0.00 179.97 179.06 3kaw h ALA 47 N 1.11 0.81 -0.58 0.04 0.00 -0.67 -2.07 119.26 117.89 3kaw h ALA 47 Ca 0.14 -0.33 -0.06 0.00 0.00 0.00 0.00 54.91 54.66 3kaw h ALA 47 Cb -0.01 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 17.54 3kaw h ALA 47 CO -0.03 0.67 0.11 0.00 0.00 0.00 0.00 179.25 180.01 3kaw h GLU 49 N 0.85 0.63 -0.46 0.00 5.08 -1.00 -1.56 114.58 118.12 3kaw h GLU 49 Ca 0.18 -0.21 -0.13 0.00 -1.00 0.00 0.00 59.36 58.20 3kaw h GLU 49 Cb 0.40 -0.05 -0.01 0.00 0.50 0.00 0.00 28.75 29.58 3kaw h GLU 49 CO 0.01 0.76 -0.22 -0.09 -1.00 0.00 0.00 179.01 178.47 3kaw h ARG 50 N 0.56 0.94 0.20 2.33 2.43 -1.14 -2.68 114.38 117.04 3kaw h ARG 50 Ca 0.09 -0.40 -0.01 0.00 -0.81 0.00 0.00 59.98 58.85 3kaw h ARG 50 Cb 0.60 -0.03 0.00 0.00 -0.42 0.00 0.00 29.97 30.12 3kaw h ARG 50 CO 0.04 1.06 -0.10 -0.92 -1.51 0.00 0.00 179.97 178.55 3kaw h TYR 51 N 0.82 -0.25 0.00 2.20 3.20 -0.84 -0.55 116.97 121.55 3kaw h TYR 51 Ca 0.11 -0.01 0.00 0.00 3.14 0.00 0.00 58.73 61.97 3kaw h TYR 51 Cb 0.78 0.08 0.00 0.00 1.54 0.00 0.00 36.73 39.13 3kaw h TYR 51 CO 0.05 0.04 0.00 1.47 -1.64 0.00 0.00 178.16 178.07 3kaw n LEU 52 N -5.09 0.00 -0.01 2.82 -0.00 -0.61 -1.86 117.00 112.25 3kaw n LEU 52 Ca -0.09 0.00 -0.00 0.00 -0.00 0.00 0.00 56.01 55.92 3kaw n LEU 52 Cb 0.21 0.00 -0.01 0.00 -0.00 0.00 0.00 43.42 43.62 3kaw n LEU 52 CO 0.33 0.00 -0.54 0.00 -0.00 0.00 0.00 177.39 177.18 3kaw n ALA 53 N -0.69 1.99 -0.04 1.47 0.00 -1.01 -4.86 120.51 117.36 3kaw n ALA 53 Ca 0.07 -0.08 -0.05 0.00 0.00 0.00 0.00 53.44 53.39 3kaw n ALA 53 Cb 0.03 0.16 -0.07 0.00 0.00 0.00 0.00 19.45 19.57 3kaw n ALA 53 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 3kaw n LEU 54 N -1.93 0.51 -4.73 0.00 7.99 -0.23 -5.00 117.00 113.60 3kaw n LEU 54 Ca -0.02 -0.01 -0.42 0.00 -0.01 0.00 0.00 56.01 55.56 3kaw n LEU 54 Cb 0.42 0.11 -0.03 0.00 -0.11 0.00 0.00 43.42 43.82 3kaw n LEU 54 CO 0.03 0.29 1.10 0.00 -1.51 0.00 0.00 177.39 177.30 3kaw n THR 56 N 2.98 0.00 -0.66 0.00 -1.04 -1.26 -4.40 114.28 109.91 3kaw n THR 56 Ca 0.09 -0.17 0.09 0.00 -2.04 0.00 0.00 64.05 62.02 3kaw n THR 56 Cb 0.41 0.74 0.36 0.00 -1.82 0.00 0.00 70.33 70.02 3kaw n THR 56 CO 0.00 0.00 0.00 -0.62 -0.64 0.00 0.00 175.07 173.81 3kaw n GLU 57 N -1.62 3.84 -2.91 -2.82 4.71 -1.26 -4.99 120.64 115.58 3kaw n GLU 57 Ca 0.01 -2.91 -0.36 0.00 -0.01 0.00 0.00 57.16 53.90 3kaw n GLU 57 Cb 0.33 -1.92 -0.06 0.00 -1.01 0.00 0.00 31.44 28.78 3kaw n GLU 57 CO 0.00 0.00 0.00 -1.54 0.09 0.00 0.00 177.13 175.68 3kaw s SER 58 N -0.93 7.13 0.49 1.62 1.04 -1.26 -5.07 113.70 116.72 3kaw s SER 58 Ca 0.51 1.64 0.00 0.00 0.48 0.00 0.00 55.95 58.58 3kaw s SER 58 Cb 0.34 -2.51 0.01 0.00 0.10 0.00 0.00 66.02 63.96 3kaw s SER 58 CO 0.23 -0.11 0.72 -0.94 0.98 0.00 0.00 173.24 174.12 3kaw s SER 59 N -1.80 5.61 0.51 7.02 1.04 -1.26 -4.92 113.70 119.89 3kaw s SER 59 Ca 0.51 0.18 0.19 0.00 0.48 0.00 0.00 55.95 57.31 3kaw s SER 59 Cb -0.15 -1.28 1.31 0.00 0.10 0.00 0.00 66.02 66.00 3kaw s SER 59 CO 0.20 -0.89 2.11 0.08 0.98 0.00 0.00 173.24 175.73 3kaw h ARG 60 N 0.25 0.00 -0.23 4.02 0.11 -1.99 -0.81 114.38 115.74 3kaw h ARG 60 Ca -0.45 0.00 -0.15 0.00 0.10 0.00 0.00 59.98 59.48 3kaw h ARG 60 Cb 1.27 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.35 3kaw h ARG 60 CO 0.55 0.07 -0.45 1.49 0.10 0.00 0.00 179.97 181.74 3kaw h GLU 61 N 0.00 0.71 -0.31 0.08 4.57 -1.99 -2.22 114.58 115.42 3kaw h GLU 61 Ca -0.00 -0.45 -0.11 0.00 -1.18 0.00 0.00 59.36 57.61 3kaw h GLU 61 Cb 0.14 0.06 -0.01 0.00 -0.16 0.00 0.00 28.75 28.77 3kaw h GLU 61 CO 0.01 1.08 -0.27 1.96 -1.18 0.00 0.00 179.01 180.60 3kaw h GLN 62 N 0.43 0.62 -0.17 1.92 4.20 -1.66 -1.62 115.11 118.83 3kaw h GLN 62 Ca 0.01 -0.26 -0.09 0.00 0.06 0.00 0.00 58.65 58.37 3kaw h GLN 62 Cb 1.05 -0.02 -0.01 0.00 0.30 0.00 0.00 27.48 28.79 3kaw h GLN 62 CO 0.10 0.83 -0.29 0.00 -0.67 0.00 0.00 178.83 178.80 3kaw h ARG 63 N 0.54 0.33 -0.27 1.46 3.08 -1.15 -1.31 114.38 117.05 3kaw h ARG 63 Ca 0.07 -0.12 -0.10 0.00 0.07 0.00 0.00 59.98 59.90 3kaw h ARG 63 Cb 0.75 -0.02 -0.01 0.00 0.08 0.00 0.00 29.97 30.77 3kaw h ARG 63 CO 0.06 0.59 -0.21 0.37 -1.07 0.00 0.00 179.97 179.71 3kaw h GLN 64 N 0.29 0.62 -0.07 0.04 -0.00 -1.00 0.20 115.11 115.19 3kaw h GLN 64 Ca 0.04 -0.30 0.00 0.00 -0.00 0.00 0.00 58.65 58.39 3kaw h GLN 64 Cb 0.66 0.00 -0.00 0.00 0.00 0.00 0.00 27.48 28.14 3kaw h GLN 64 CO 0.05 0.90 0.04 0.45 0.00 0.00 0.00 178.83 180.27 3kaw h HIS 65 N 0.34 0.09 -0.38 3.99 3.86 -1.09 0.15 115.15 122.11 3kaw h HIS 65 Ca 0.05 0.00 -0.06 0.00 -1.16 0.00 0.00 60.37 59.20 3kaw h HIS 65 Cb 0.76 -0.03 -0.01 0.00 1.06 0.00 0.00 27.41 29.19 3kaw h HIS 65 CO 0.07 0.08 -0.01 0.00 0.86 0.00 0.00 177.93 178.93 3kaw h ALA 66 N 1.00 0.52 -0.42 2.45 0.00 -1.24 -0.69 119.26 120.88 3kaw h ALA 66 Ca 0.02 -0.26 -0.07 0.00 0.00 0.00 0.00 54.91 54.60 3kaw h ALA 66 Cb 0.01 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 17.65 3kaw h ALA 66 CO -0.00 0.30 -0.03 0.78 0.00 0.00 0.00 179.25 180.30 3kaw h GLY 67 N 0.50 0.81 1.38 0.00 0.00 -0.84 -1.66 103.07 103.26 3kaw h GLY 67 Ca 0.11 -0.62 -0.14 0.00 0.00 0.00 0.00 47.33 46.68 3kaw h GLY 67 CO 0.02 0.57 -0.40 -0.55 0.00 0.00 0.00 176.54 176.17 3kaw h ASP 68 N 0.58 0.73 -0.59 0.19 3.32 -0.70 -2.64 116.42 117.31 3kaw h ASP 68 Ca 0.11 -0.33 0.02 0.00 0.02 0.00 0.00 57.03 56.85 3kaw h ASP 68 Cb 0.52 -0.20 -0.03 0.00 0.22 0.00 0.00 39.33 39.83 3kaw h ASP 68 CO 0.03 1.04 0.37 0.00 -1.72 0.00 0.00 179.24 178.96 3kaw h ALA 70 N 1.24 0.16 -0.88 0.00 0.00 -1.10 0.08 119.26 118.76 3kaw h ALA 70 Ca 0.23 0.06 -0.01 0.00 0.00 0.00 0.00 54.91 55.19 3kaw h ALA 70 Cb -0.02 0.11 -0.04 0.00 0.00 0.00 0.00 17.79 17.84 3kaw h ALA 70 CO -0.08 -0.45 0.51 -0.44 0.00 0.00 0.00 179.25 178.80 3kaw h ASP 71 N 0.04 1.08 -0.56 0.00 3.32 -1.08 -0.58 116.42 118.65 3kaw h ASP 71 Ca 0.10 -0.08 -0.06 0.00 0.02 0.00 0.00 57.03 57.00 3kaw h ASP 71 Cb 0.13 -0.27 -0.03 0.00 0.22 0.00 0.00 39.33 39.38 3kaw h ASP 71 CO -0.18 0.85 0.12 -0.07 -1.72 0.00 0.00 179.24 178.25 3kaw h LEU 72 N 1.23 0.89 -0.80 1.55 4.07 -0.34 -2.10 115.31 119.81 3kaw h LEU 72 Ca 0.31 -0.18 -0.05 0.00 0.08 0.00 0.00 57.88 58.05 3kaw h LEU 72 Cb -0.01 -0.23 -0.01 0.00 1.08 0.00 0.00 40.66 41.49 3kaw h LEU 72 CO -0.05 0.88 -0.22 0.00 -1.08 0.00 0.00 178.44 177.96 3kaw h ARG 74 N 0.00 -0.04 -0.09 0.00 9.65 -0.48 0.35 114.38 123.77 3kaw h ARG 74 Ca -0.00 0.00 -0.00 0.00 -1.10 0.00 0.00 59.98 58.88 3kaw h ARG 74 Cb 0.87 0.01 -0.00 0.00 -1.39 0.00 0.00 29.97 29.46 3kaw h ARG 74 CO 0.03 0.26 0.05 1.25 2.80 0.00 0.00 179.97 184.36 3kaw h LEU 75 N -0.35 0.11 -0.00 3.80 5.85 -1.30 -1.88 115.31 121.53 3kaw h LEU 75 Ca -0.00 -0.07 0.02 0.00 0.84 0.00 0.00 57.88 58.67 3kaw h LEU 75 Cb 0.33 -0.03 -0.02 0.00 0.37 0.00 0.00 40.66 41.31 3kaw h LEU 75 CO 0.01 0.14 -0.11 0.00 -0.34 0.00 0.00 178.44 178.14 3kaw h ALA 76 N 0.97 -0.12 -0.83 1.25 0.00 -1.38 -1.76 119.26 117.38 3kaw h ALA 76 Ca 0.03 0.01 0.19 0.00 0.00 0.00 0.00 54.91 55.13 3kaw h ALA 76 Cb 0.06 0.20 -0.11 0.00 0.00 0.00 0.00 17.79 17.93 3kaw h ALA 76 CO -0.01 -0.60 0.33 0.00 0.00 0.00 0.00 179.25 178.97 3kaw h ALA 77 N 0.78 1.25 0.08 0.00 0.00 -0.71 0.19 119.26 120.85 3kaw h ALA 77 Ca 0.04 0.15 -0.00 0.00 0.00 0.00 0.00 54.91 55.10 3kaw h ALA 77 Cb 0.24 0.15 0.00 0.00 0.00 0.00 0.00 17.79 18.18 3kaw h ALA 77 CO -0.11 -0.29 -0.04 -0.07 0.00 0.00 0.00 179.25 178.73 3kaw h LEU 78 N 0.40 -0.10 -1.44 0.00 3.38 -0.79 -1.32 115.31 115.44 3kaw h LEU 78 Ca 0.49 -0.16 -0.06 0.00 0.09 0.00 0.00 57.88 58.24 3kaw h LEU 78 Cb 0.87 0.02 -0.01 0.00 0.09 0.00 0.00 40.66 41.64 3kaw h LEU 78 CO -0.49 0.11 -0.28 -0.07 0.09 0.00 0.00 178.44 177.80 3kaw h LEU 79 N -0.30 0.00 0.10 1.67 3.38 -0.62 -2.53 115.31 117.01 3kaw h LEU 79 Ca -0.01 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 57.95 3kaw h LEU 79 Cb 0.25 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.01 3kaw h LEU 79 CO 0.02 0.28 -0.05 -0.07 0.09 0.00 0.00 178.44 178.71 3kaw h LEU 80 N 0.00 -0.11 -1.09 1.67 4.07 -0.37 -0.59 115.31 118.89 3kaw h LEU 80 Ca -0.00 -0.26 0.13 0.00 0.08 0.00 0.00 57.88 57.83 3kaw h LEU 80 Cb 0.52 0.03 -0.08 0.00 1.08 0.00 0.00 40.66 42.21 3kaw h LEU 80 CO 0.04 0.21 0.61 -0.33 -1.08 0.00 0.00 178.44 177.89 3kaw h GLU 81 N -0.43 0.87 -0.17 1.13 5.08 -1.00 0.58 114.58 120.64 3kaw h GLU 81 Ca -0.01 -0.05 0.00 0.00 -1.00 0.00 0.00 59.36 58.29 3kaw h GLU 81 Cb 0.36 -0.20 0.00 0.00 0.50 0.00 0.00 28.75 29.41 3kaw h GLU 81 CO 0.02 0.58 0.00 0.54 -1.00 0.00 0.00 179.01 179.15 3kaw n ARG 82 N -4.61 1.62 -3.96 2.33 1.74 -0.97 -4.92 116.66 107.88 3kaw n ARG 82 Ca 0.19 -0.93 -0.27 0.00 -0.77 0.00 0.00 57.85 56.06 3kaw n ARG 82 Cb 0.40 -1.34 -0.01 0.00 -1.02 0.00 0.00 32.46 30.48 3kaw n ARG 82 CO 0.00 0.00 0.00 0.54 -1.52 0.00 0.00 177.63 176.65 3kaw n ARG 83 N 0.18 -3.68 -2.39 5.56 3.00 0.19 -4.90 116.66 114.62 3kaw n ARG 83 Ca 0.14 0.44 -0.40 0.00 -0.01 0.00 0.00 57.85 58.03 3kaw n ARG 83 Cb 0.27 -4.79 -0.04 0.00 0.00 0.00 0.00 32.46 27.91 3kaw n ARG 83 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.63 178.08 3kaw s SER 84 N -4.10 7.05 0.19 0.55 0.15 -0.29 -4.91 113.70 112.34 3kaw s SER 84 Ca 0.18 2.34 0.19 0.00 0.70 0.00 0.00 55.95 59.36 3kaw s SER 84 Cb -0.10 -2.63 0.84 0.00 -1.71 0.00 0.00 66.02 62.43 3kaw s SER 84 CO 0.88 -0.30 1.59 -0.81 1.20 0.00 0.00 173.24 175.79 3kaw n PRO 85 N 0.89 0.12 -0.14 5.44 -0.04 -1.26 -1.17 135.00 138.84 3kaw n PRO 85 Ca 0.00 0.42 0.12 0.00 -0.04 0.00 0.00 63.50 64.00 3kaw n PRO 85 Cb 0.45 -1.77 0.23 0.00 -0.04 0.00 0.00 33.50 32.37 3kaw n PRO 85 CO 0.00 0.00 0.00 0.91 -0.04 0.00 0.00 175.50 176.37 3kaw n TRP 86 N -2.00 0.38 -0.13 0.54 8.01 -1.26 -4.41 117.44 118.57 3kaw n TRP 86 Ca 0.02 -0.19 -0.09 0.00 -1.31 0.00 0.00 57.50 55.93 3kaw n TRP 86 Cb 0.16 0.00 -0.01 0.00 -2.01 0.00 0.00 31.31 29.46 3kaw n TRP 86 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.69 176.68 3kaw h ALA 87 N 4.47 0.50 -0.69 6.99 0.00 -1.43 -2.73 119.26 126.37 3kaw h ALA 87 Ca 0.00 -0.13 0.12 0.00 0.00 0.00 0.00 54.91 54.90 3kaw h ALA 87 Cb 0.90 -0.15 -0.04 0.00 0.00 0.00 0.00 17.79 18.49 3kaw h ALA 87 CO 0.00 0.09 0.46 -1.00 0.00 0.00 0.00 179.25 178.80 3kaw h PRO 88 N 0.48 0.45 -0.31 0.00 0.13 -1.79 0.16 132.00 131.13 3kaw h PRO 88 Ca 0.13 -0.03 -0.15 0.00 -0.87 0.00 0.00 66.00 65.08 3kaw h PRO 88 Cb 0.16 -0.10 -0.01 0.00 0.13 0.00 0.00 31.00 31.18 3kaw h PRO 88 CO -0.01 0.30 -0.42 0.00 -0.23 0.00 0.00 178.00 177.64 3kaw h ALA 89 N 1.66 0.69 -0.25 -0.56 0.00 -1.81 -0.57 119.26 118.41 3kaw h ALA 89 Ca 0.32 -0.46 -0.11 0.00 0.00 0.00 0.00 54.91 54.67 3kaw h ALA 89 Cb 0.64 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.30 3kaw h ALA 89 CO -0.10 0.67 -0.30 0.00 0.00 0.00 0.00 179.25 179.51 3kaw h ALA 90 N 0.91 1.01 -0.23 0.00 0.00 -0.81 -2.31 119.26 117.83 3kaw h ALA 90 Ca 0.05 -0.38 -0.11 0.00 0.00 0.00 0.00 54.91 54.47 3kaw h ALA 90 Cb 0.97 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.63 3kaw h ALA 90 CO 0.09 0.59 -0.31 0.00 0.00 0.00 0.00 179.25 179.62 3kaw h GLU 92 N 0.40 0.16 -0.39 0.00 4.57 -0.73 0.27 114.58 118.86 3kaw h GLU 92 Ca 0.05 -0.02 -0.04 0.00 -1.18 0.00 0.00 59.36 58.16 3kaw h GLU 92 Cb 0.75 -0.03 -0.02 0.00 -0.16 0.00 0.00 28.75 29.29 3kaw h GLU 92 CO 0.06 0.22 0.07 1.25 -1.18 0.00 0.00 179.01 179.42 3kaw h LEU 93 N 0.06 0.62 -0.23 1.64 5.85 -1.32 -2.18 115.31 119.75 3kaw h LEU 93 Ca 0.04 -0.26 -0.04 0.00 0.84 0.00 0.00 57.88 58.46 3kaw h LEU 93 Cb 0.11 -0.16 -0.01 0.00 0.37 0.00 0.00 40.66 40.97 3kaw h LEU 93 CO -0.01 0.71 -0.01 0.00 -0.34 0.00 0.00 178.44 178.79 3kaw h ALA 94 N 0.92 0.31 -0.78 1.25 0.00 -0.98 -2.68 119.26 117.29 3kaw h ALA 94 Ca 0.12 -0.23 0.03 0.00 0.00 0.00 0.00 54.91 54.83 3kaw h ALA 94 Cb 0.36 -0.08 -0.05 0.00 0.00 0.00 0.00 17.79 18.02 3kaw h ALA 94 CO 0.01 0.05 0.50 0.00 0.00 0.00 0.00 179.25 179.81 3kaw h ALA 95 N 0.79 1.02 0.25 0.00 0.00 -0.47 0.18 119.26 121.02 3kaw h ALA 95 Ca 0.06 -0.03 0.01 0.00 0.00 0.00 0.00 54.91 54.95 3kaw h ALA 95 Cb 0.44 -0.27 -0.03 0.00 0.00 0.00 0.00 17.79 17.92 3kaw h ALA 95 CO 0.01 0.32 -0.38 -0.09 0.00 0.00 0.00 179.25 179.11 3kaw h ARG 96 N 0.98 -0.68 0.00 0.00 2.43 -1.25 -2.28 114.38 113.58 3kaw h ARG 96 Ca 0.31 0.05 0.00 0.00 -0.81 0.00 0.00 59.98 59.53 3kaw h ARG 96 Cb -0.01 0.15 0.00 0.00 -0.42 0.00 0.00 29.97 29.70 3kaw h ARG 96 CO -0.11 -0.45 0.00 1.88 -1.51 0.00 0.00 179.97 179.78 3kaw h TYR 97 N -0.70 0.00 -0.27 2.20 0.05 -1.23 -3.01 116.97 114.01 3kaw h TYR 97 Ca -0.00 0.00 -0.17 0.00 0.05 0.00 0.00 58.73 58.60 3kaw h TYR 97 Cb 0.67 0.00 -0.00 0.00 1.01 0.00 0.00 36.73 38.41 3kaw h TYR 97 CO -0.27 0.00 -0.52 0.00 -1.05 0.00 0.00 178.16 176.32 3kaw h ALA 98 N 2.28 0.57 -0.20 3.88 0.00 -0.12 -0.42 119.26 125.25 3kaw h ALA 98 Ca 0.00 -0.50 -0.16 0.00 0.00 0.00 0.00 54.91 54.24 3kaw h ALA 98 Cb 0.58 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.28 3kaw h ALA 98 CO 0.00 0.68 -0.54 1.37 0.00 0.00 0.00 179.25 180.76 3kaw h LEU 99 N 0.60 0.67 -0.78 0.00 8.10 -1.31 0.12 115.31 122.72 3kaw h LEU 99 Ca 0.02 -0.36 0.01 0.00 0.11 0.00 0.00 57.88 57.67 3kaw h LEU 99 Cb 1.10 -0.19 -0.04 0.00 -0.44 0.00 0.00 40.66 41.09 3kaw h LEU 99 CO 0.11 1.08 0.51 0.00 -4.11 0.00 0.00 178.44 176.03 3kaw h ALA 100 N 0.93 0.99 -0.42 0.17 0.00 -1.39 0.07 119.26 119.61 3kaw h ALA 100 Ca 0.01 -0.05 -0.04 0.00 0.00 0.00 0.00 54.91 54.83 3kaw h ALA 100 Cb 1.10 -0.31 -0.02 0.00 0.00 0.00 0.00 17.79 18.56 3kaw h ALA 100 CO 0.11 0.39 0.09 0.00 0.00 0.00 0.00 179.25 179.83 3kaw h ALA 102 N 0.95 0.98 -0.03 0.00 0.00 0.32 0.38 119.26 121.86 3kaw h ALA 102 Ca 0.13 0.02 -0.20 0.00 0.00 0.00 0.00 54.91 54.86 3kaw h ALA 102 Cb 0.33 -0.14 -0.00 0.00 0.00 0.00 0.00 17.79 17.98 3kaw h ALA 102 CO 0.00 0.09 -0.83 0.93 0.00 0.00 0.00 179.25 179.44 3kaw h GLU 103 N 0.74 0.34 0.00 0.00 5.08 -0.95 -2.70 114.58 117.09 3kaw h GLU 103 Ca 0.33 -0.33 -0.08 0.00 -1.00 0.00 0.00 59.36 58.28 3kaw h GLU 103 Cb 0.21 0.08 -0.01 0.00 0.50 0.00 0.00 28.75 29.54 3kaw h GLU 103 CO -0.19 1.00 -0.46 -0.09 -1.00 0.00 0.00 179.01 178.27 3kaw h ARG 104 N 0.21 0.00 -0.22 2.33 2.43 -0.77 -3.34 114.38 115.02 3kaw h ARG 104 Ca -0.05 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.12 3kaw h ARG 104 Cb 1.44 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.99 3kaw h ARG 104 CO 0.14 0.35 0.00 0.00 -1.51 0.00 0.00 179.97 178.95 3kaw s ASP 106 N -1.10 6.79 0.00 0.00 -1.08 -1.02 -4.58 116.67 115.69 3kaw s ASP 106 Ca 0.23 2.24 0.00 0.00 -0.52 0.00 0.00 52.55 54.49 3kaw s ASP 106 Cb 0.14 -2.61 0.00 0.00 -1.46 0.00 0.00 42.92 38.99 3kaw s ASP 106 CO 0.19 -0.48 0.00 0.61 0.52 0.00 0.00 175.17 176.01 3kaw n GLY 107 N 0.68 2.69 0.14 2.66 0.00 -1.26 -4.95 105.19 105.15 3kaw n GLY 107 Ca 0.03 -0.91 -0.22 0.00 0.00 0.00 0.00 46.02 44.92 3kaw n GLY 107 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 3kaw h ASP 108 N 0.00 0.48 -4.05 1.61 3.32 -1.95 -3.37 116.42 112.47 3kaw h ASP 108 Ca 0.00 -0.91 -0.54 0.00 0.02 0.00 0.00 57.03 55.60 3kaw h ASP 108 Cb 0.00 -0.16 0.12 0.00 0.22 0.00 0.00 39.33 39.52 3kaw h ASP 108 CO 0.00 1.76 0.57 -1.61 -1.72 0.00 0.00 179.24 178.24 3kaw s GLU 109 N -2.54 3.21 0.15 3.56 2.02 -1.26 -4.78 118.70 119.06 3kaw s GLU 109 Ca -0.19 2.12 -0.20 0.00 0.02 0.00 0.00 54.97 56.72 3kaw s GLU 109 Cb 0.05 -2.24 0.05 0.00 0.10 0.00 0.00 34.13 32.09 3kaw s GLU 109 CO 0.80 -1.10 1.66 -1.00 0.02 0.00 0.00 175.26 175.64 3kaw h PRO 110 N 1.48 -0.10 -0.91 0.39 0.13 -1.98 -0.49 132.00 130.52 3kaw h PRO 110 Ca -0.51 0.01 0.19 0.00 -0.87 0.00 0.00 66.00 64.82 3kaw h PRO 110 Cb 1.29 0.02 -0.11 0.00 0.13 0.00 0.00 31.00 32.34 3kaw h PRO 110 CO 0.57 -0.06 0.48 -0.07 -0.23 0.00 0.00 178.00 178.69 3kaw h LEU 111 N -0.10 0.55 -0.13 1.56 3.38 -1.98 0.91 115.31 119.50 3kaw h LEU 111 Ca 0.15 0.11 -0.06 0.00 0.09 0.00 0.00 57.88 58.17 3kaw h LEU 111 Cb 0.33 0.03 -0.00 0.00 0.09 0.00 0.00 40.66 41.11 3kaw h LEU 111 CO -0.35 0.16 -0.17 -0.33 0.09 0.00 0.00 178.44 177.83 3kaw h GLU 112 N 0.59 0.34 -0.30 1.13 5.08 -1.66 -2.25 114.58 117.50 3kaw h GLU 112 Ca 0.53 -0.20 -0.10 0.00 -1.00 0.00 0.00 59.36 58.59 3kaw h GLU 112 Cb 0.88 0.02 -0.01 0.00 0.50 0.00 0.00 28.75 30.13 3kaw h GLU 112 CO -0.42 0.77 -0.24 -0.09 -1.00 0.00 0.00 179.01 178.02 3kaw h ARG 113 N -0.06 0.59 -0.04 2.33 2.43 -0.02 -1.88 114.38 117.72 3kaw h ARG 113 Ca 0.01 -0.23 -0.13 0.00 -0.81 0.00 0.00 59.98 58.82 3kaw h ARG 113 Cb 0.73 -0.03 -0.01 0.00 -0.42 0.00 0.00 29.97 30.23 3kaw h ARG 113 CO 0.04 0.78 -0.58 0.93 -1.51 0.00 0.00 179.97 179.63 3kaw h GLU 114 N 0.52 0.14 -0.17 0.20 5.08 0.79 -0.65 114.58 120.50 3kaw h GLU 114 Ca 0.07 -0.09 -0.22 0.00 -1.00 0.00 0.00 59.36 58.12 3kaw h GLU 114 Cb 0.69 0.01 0.01 0.00 0.50 0.00 0.00 28.75 29.96 3kaw h GLU 114 CO 0.05 0.68 -0.75 0.00 -1.00 0.00 0.00 179.01 177.99 3kaw h ALA 116 N 0.58 0.72 0.08 0.00 0.00 -1.24 -2.76 119.26 116.63 3kaw h ALA 116 Ca -0.05 -0.39 -0.00 0.00 0.00 0.00 0.00 54.91 54.47 3kaw h ALA 116 Cb 1.38 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 19.01 3kaw h ALA 116 CO 0.16 0.67 -0.04 0.78 0.00 0.00 0.00 179.25 180.82 3kaw h GLY 117 N 0.89 -0.11 0.64 0.00 0.00 -1.09 -1.98 103.07 101.42 3kaw h GLY 117 Ca 0.11 0.04 0.08 0.00 0.00 0.00 0.00 47.33 47.56 3kaw h GLY 117 CO 0.07 -0.04 0.59 0.00 0.00 0.00 0.00 176.54 177.16 3kaw h ALA 118 N 0.63 1.34 0.38 3.60 0.00 -1.44 0.55 119.26 124.32 3kaw h ALA 118 Ca -0.01 -0.00 -0.02 0.00 0.00 0.00 0.00 54.91 54.88 3kaw h ALA 118 Cb 0.24 -0.24 0.00 0.00 0.00 0.00 0.00 17.79 17.79 3kaw h ALA 118 CO 0.02 0.31 -0.18 0.00 0.00 0.00 0.00 179.25 179.39 3kaw h ARG 120 N -0.61 0.42 -0.60 0.00 2.47 -0.88 -0.45 114.38 114.72 3kaw h ARG 120 Ca -0.05 -0.02 0.00 0.00 -1.26 0.00 0.00 59.98 58.65 3kaw h ARG 120 Cb 0.45 -0.09 -0.03 0.00 -1.65 0.00 0.00 29.97 28.65 3kaw h ARG 120 CO 0.08 0.27 0.39 0.00 0.56 0.00 0.00 179.97 181.28 3kaw h ARG 121 N 0.43 0.79 -0.16 0.04 3.08 -0.66 -0.55 114.38 117.34 3kaw h ARG 121 Ca 0.31 -0.05 -0.06 0.00 0.07 0.00 0.00 59.98 60.25 3kaw h ARG 121 Cb 0.37 -0.18 -0.00 0.00 0.08 0.00 0.00 29.97 30.24 3kaw h ARG 121 CO -0.30 0.53 -0.12 0.35 -1.07 0.00 0.00 179.97 179.37 3kaw h PHE 122 N 0.81 0.43 -0.65 3.04 3.57 0.44 -1.95 116.94 122.64 3kaw h PHE 122 Ca 0.22 -0.12 0.05 0.00 3.53 0.00 0.00 57.97 61.65 3kaw h PHE 122 Cb -0.08 -0.09 -0.05 0.00 2.79 0.00 0.00 35.95 38.52 3kaw h PHE 122 CO 0.00 0.72 0.36 0.28 -2.23 0.00 0.00 178.31 177.44 3kaw h VAL 123 N 0.01 0.98 0.00 1.41 2.07 -0.77 -0.41 116.25 119.54 3kaw h VAL 123 Ca 0.03 -0.23 -0.04 0.00 0.82 0.00 0.00 66.70 67.28 3kaw h VAL 123 Cb 0.63 0.25 -0.01 0.00 -1.52 0.00 0.00 31.29 30.64 3kaw h VAL 123 CO 0.03 0.12 -0.20 -0.33 0.02 0.00 0.00 177.57 177.22 3kaw h GLU 124 N 0.67 0.00 0.00 1.57 4.39 -1.05 -2.35 114.58 117.81 3kaw h GLU 124 Ca 0.29 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.99 3kaw h GLU 124 Cb 0.16 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.81 3kaw h GLU 124 CO -0.17 0.20 -0.06 0.00 -1.16 0.00 0.00 179.01 177.81 3kaw n ALA 125 N -2.49 2.41 0.92 3.43 0.00 -0.24 -3.23 120.51 121.31 3kaw n ALA 125 Ca -0.02 -0.09 0.12 0.00 0.00 0.00 0.00 53.44 53.45 3kaw n ALA 125 Cb 0.26 -1.43 0.19 0.00 0.00 0.00 0.00 19.45 18.47 3kaw n ALA 125 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3kaw h ARG 127 N 0.00 -0.34 0.00 0.00 3.08 -1.52 0.23 114.38 115.84 3kaw h ARG 127 Ca 0.00 0.02 0.00 0.00 0.07 0.00 0.00 59.98 60.07 3kaw h ARG 127 Cb 0.55 0.08 0.00 0.00 0.08 0.00 0.00 29.97 30.67 3kaw h ARG 127 CO 0.00 -0.22 0.00 -0.35 -1.07 0.00 0.00 179.97 178.33 3kaw n PRO 128 N -5.28 0.14 -0.03 0.04 -0.04 -1.26 -2.42 135.00 126.15 3kaw n PRO 128 Ca -0.08 0.59 0.02 0.00 -0.04 0.00 0.00 63.50 63.99 3kaw n PRO 128 Cb 0.20 -1.91 -0.10 0.00 -0.04 0.00 0.00 33.50 31.64 3kaw n PRO 128 CO 0.00 0.00 0.00 1.28 -0.04 0.00 0.00 175.50 176.74 3kaw n LEU 129 N -2.21 0.00 -4.74 1.53 4.77 -0.96 -5.00 117.00 110.39 3kaw n LEU 129 Ca -0.01 0.00 -0.41 0.00 -0.03 0.00 0.00 56.01 55.56 3kaw n LEU 129 Cb 0.07 0.12 -0.02 0.00 -2.33 0.00 0.00 43.42 41.26 3kaw n LEU 129 CO 0.11 0.12 1.16 -0.76 -1.33 0.00 0.00 177.39 176.69 3kaw s LEU 130 N -4.33 4.37 0.00 2.23 1.43 0.77 -4.77 118.68 118.39 3kaw s LEU 130 Ca -0.06 2.74 0.23 0.00 -1.03 0.00 0.00 54.13 56.01 3kaw s LEU 130 Cb 0.07 -3.62 1.36 0.00 0.03 0.00 0.00 46.19 44.03 3kaw s LEU 130 CO 0.55 -0.78 1.73 -0.81 0.23 0.00 0.00 176.35 177.28