#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kaw n ALA 32 N 0.00 1.65 -0.34 1.69 0.00 -1.26 -4.74 120.51 117.51 3kaw n ALA 32 Ca 0.00 0.21 0.13 0.00 0.00 0.00 0.00 53.44 53.78 3kaw n ALA 32 Cb 0.00 -2.34 0.32 0.00 0.00 0.00 0.00 19.45 17.43 3kaw n ALA 32 CO 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 177.50 176.50 3kaw h PRO 33 N 1.94 0.64 -0.47 0.00 0.13 -1.98 -0.01 132.00 132.25 3kaw h PRO 33 Ca -0.50 -0.04 -0.09 0.00 -0.87 0.00 0.00 66.00 64.50 3kaw h PRO 33 Cb 1.29 -0.15 -0.02 0.00 0.13 0.00 0.00 31.00 32.26 3kaw h PRO 33 CO 0.59 0.43 -0.08 0.93 -0.23 0.00 0.00 178.00 179.64 3kaw h GLU 34 N 0.66 0.88 -0.27 0.86 3.07 -1.92 -0.84 114.58 117.02 3kaw h GLU 34 Ca 0.58 -0.32 -0.07 0.00 -0.50 0.00 0.00 59.36 59.04 3kaw h GLU 34 Cb 0.95 -0.06 -0.02 0.00 -0.84 0.00 0.00 28.75 28.79 3kaw h GLU 34 CO -0.42 0.96 -0.15 1.49 -1.40 0.00 0.00 179.01 179.49 3kaw h GLU 35 N 0.72 0.47 0.06 2.33 4.57 -1.57 0.32 114.58 121.48 3kaw h GLU 35 Ca 0.12 -0.14 -0.00 0.00 -1.18 0.00 0.00 59.36 58.16 3kaw h GLU 35 Cb 0.61 -0.05 0.00 0.00 -0.16 0.00 0.00 28.75 29.16 3kaw h GLU 35 CO 0.04 0.61 -0.03 -0.09 -1.18 0.00 0.00 179.01 178.36 3kaw h ARG 36 N 0.43 -0.07 -0.76 1.92 2.43 -0.80 -1.77 114.38 115.77 3kaw h ARG 36 Ca 0.08 0.01 0.03 0.00 -0.81 0.00 0.00 59.98 59.28 3kaw h ARG 36 Cb 0.52 0.02 -0.04 0.00 -0.42 0.00 0.00 29.97 30.05 3kaw h ARG 36 CO 0.03 0.29 0.50 0.00 -1.51 0.00 0.00 179.97 179.28 3kaw h ARG 38 N 0.93 0.69 -0.40 0.00 2.43 -0.76 0.54 114.38 117.81 3kaw h ARG 38 Ca 0.30 -0.10 -0.08 0.00 -0.81 0.00 0.00 59.98 59.29 3kaw h ARG 38 Cb 0.04 -0.12 -0.01 0.00 -0.42 0.00 0.00 29.97 29.45 3kaw h ARG 38 CO -0.09 0.58 -0.05 -0.07 -1.51 0.00 0.00 179.97 178.83 3kaw h LEU 39 N 0.63 0.74 -1.48 3.80 -0.00 -0.54 -1.08 115.31 117.38 3kaw h LEU 39 Ca 0.16 -0.34 -0.03 0.00 -0.00 0.00 0.00 57.88 57.68 3kaw h LEU 39 Cb 0.11 -0.20 -0.02 0.00 -0.00 0.00 0.00 40.66 40.56 3kaw h LEU 39 CO -0.02 0.90 0.07 0.00 -0.00 0.00 0.00 178.44 179.39 3kaw h ALA 40 N 0.86 1.59 0.08 1.53 0.00 -0.86 -0.28 119.26 122.19 3kaw h ALA 40 Ca 0.11 -0.12 -0.00 0.00 0.00 0.00 0.00 54.91 54.89 3kaw h ALA 40 Cb 0.56 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 18.22 3kaw h ALA 40 CO 0.03 0.32 -0.04 0.00 0.00 0.00 0.00 179.25 179.56 3kaw h ALA 41 N 1.67 -0.11 -0.57 0.00 0.00 -0.47 -1.07 119.26 118.71 3kaw h ALA 41 Ca 0.10 -0.19 0.03 0.00 0.00 0.00 0.00 54.91 54.85 3kaw h ALA 41 Cb 0.16 0.04 -0.03 0.00 0.00 0.00 0.00 17.79 17.97 3kaw h ALA 41 CO -0.00 -0.37 0.38 1.96 0.00 0.00 0.00 179.25 181.21 3kaw h GLN 42 N -0.50 0.64 -0.31 0.00 4.20 -0.88 0.14 115.11 118.41 3kaw h GLN 42 Ca -0.01 -0.04 -0.14 0.00 0.06 0.00 0.00 58.65 58.52 3kaw h GLN 42 Cb 0.42 -0.14 -0.01 0.00 0.30 0.00 0.00 27.48 28.05 3kaw h GLN 42 CO 0.02 0.42 -0.38 0.00 -0.67 0.00 0.00 178.83 178.22 3kaw h ALA 43 N 1.67 0.75 -0.35 3.87 0.00 -0.94 -1.30 119.26 122.96 3kaw h ALA 43 Ca 0.23 -0.44 -0.12 0.00 0.00 0.00 0.00 54.91 54.58 3kaw h ALA 43 Cb 0.10 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 17.76 3kaw h ALA 43 CO -0.06 0.66 -0.27 0.00 0.00 0.00 0.00 179.25 179.58 3kaw h ILE 45 N 0.63 0.47 -0.57 0.00 2.04 -0.52 -1.01 117.51 118.55 3kaw h ILE 45 Ca 0.08 -0.20 0.06 0.00 1.00 0.00 0.00 64.86 65.80 3kaw h ILE 45 Cb 0.78 0.56 -0.06 0.00 -0.74 0.00 0.00 36.82 37.36 3kaw h ILE 45 CO 0.06 0.03 0.27 0.03 0.00 0.00 0.00 178.15 178.55 3kaw h ARG 46 N -0.81 0.49 -0.63 2.37 3.08 -1.23 -1.28 114.38 116.37 3kaw h ARG 46 Ca -0.07 -0.03 -0.02 0.00 0.07 0.00 0.00 59.98 59.93 3kaw h ARG 46 Cb 0.58 -0.11 -0.03 0.00 0.08 0.00 0.00 29.97 30.49 3kaw h ARG 46 CO 0.11 0.33 0.33 0.00 -1.07 0.00 0.00 179.97 179.67 3kaw h ALA 47 N 1.34 0.81 0.09 0.04 0.00 -1.33 -1.10 119.26 119.11 3kaw h ALA 47 Ca 0.27 -0.12 -0.00 0.00 0.00 0.00 0.00 54.91 55.06 3kaw h ALA 47 Cb 0.23 -0.25 0.00 0.00 0.00 0.00 0.00 17.79 17.77 3kaw h ALA 47 CO -0.21 0.34 -0.04 0.00 0.00 0.00 0.00 179.25 179.34 3kaw h GLU 49 N -0.27 1.04 -0.53 0.00 5.08 -1.19 0.94 114.58 119.64 3kaw h GLU 49 Ca -0.01 -0.06 -0.07 0.00 -1.00 0.00 0.00 59.36 58.22 3kaw h GLU 49 Cb 0.23 -0.23 -0.02 0.00 0.50 0.00 0.00 28.75 29.23 3kaw h GLU 49 CO 0.02 0.69 0.06 -0.09 -1.00 0.00 0.00 179.01 178.69 3kaw h ARG 50 N 1.07 0.90 0.70 2.33 2.43 -0.98 -2.36 114.38 118.46 3kaw h ARG 50 Ca 0.31 -0.26 -0.03 0.00 -0.81 0.00 0.00 59.98 59.20 3kaw h ARG 50 Cb -0.05 -0.10 0.01 0.00 -0.42 0.00 0.00 29.97 29.41 3kaw h ARG 50 CO -0.08 0.89 -0.34 -0.92 -1.51 0.00 0.00 179.97 178.01 3kaw h TYR 51 N 0.78 -0.87 0.00 2.20 3.20 0.45 -2.19 116.97 120.53 3kaw h TYR 51 Ca 0.16 -0.02 0.00 0.00 3.14 0.00 0.00 58.73 62.01 3kaw h TYR 51 Cb 0.45 0.29 0.00 0.00 1.54 0.00 0.00 36.73 39.00 3kaw h TYR 51 CO 0.03 -0.51 0.00 1.47 -1.64 0.00 0.00 178.16 177.51 3kaw n LEU 52 N -5.44 0.00 -0.01 2.82 -0.00 0.20 -1.92 117.00 112.66 3kaw n LEU 52 Ca -0.13 0.00 0.01 0.00 -0.00 0.00 0.00 56.01 55.89 3kaw n LEU 52 Cb 0.39 0.00 -0.01 0.00 -0.00 0.00 0.00 43.42 43.80 3kaw n LEU 52 CO 0.34 0.00 0.04 0.00 -0.00 0.00 0.00 177.39 177.77 3kaw n ALA 53 N -0.80 2.26 0.00 1.47 0.00 -0.89 -4.86 120.51 117.68 3kaw n ALA 53 Ca 0.09 -0.12 0.00 0.00 0.00 0.00 0.00 53.44 53.41 3kaw n ALA 53 Cb 0.04 -0.06 0.00 0.00 0.00 0.00 0.00 19.45 19.43 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 -0.87 1.98 -4.77 0.00 4.32 -0.84 -5.06 117.00 111.77 3kaw n LEU 54 Ca 0.00 0.00 -0.40 0.00 -0.02 0.00 0.00 56.01 55.59 3kaw n LEU 54 Cb 0.03 0.00 0.01 0.00 -1.62 0.00 0.00 43.42 41.84 3kaw n LEU 54 CO 0.03 0.32 1.09 0.00 -1.22 0.00 0.00 177.39 177.61 3kaw n THR 56 N 0.14 0.00 1.13 0.00 -1.04 -1.26 -4.47 114.28 108.78 3kaw n THR 56 Ca 0.03 -0.41 0.12 0.00 -2.04 0.00 0.00 64.05 61.76 3kaw n THR 56 Cb 0.41 1.13 0.20 0.00 -1.82 0.00 0.00 70.33 70.25 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 -0.17 2.08 -2.37 -2.82 4.71 -1.26 -4.97 120.64 115.83 3kaw n GLU 57 Ca 0.04 -1.62 -0.38 0.00 -0.01 0.00 0.00 57.16 55.19 3kaw n GLU 57 Cb 0.21 -1.47 -0.03 0.00 -1.01 0.00 0.00 31.44 29.15 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 -2.03 6.73 0.52 1.62 1.04 -1.26 -5.05 113.70 115.27 3kaw s SER 58 Ca 0.30 2.28 0.04 0.00 0.48 0.00 0.00 55.95 59.05 3kaw s SER 58 Cb 0.20 -2.61 0.03 0.00 0.10 0.00 0.00 66.02 63.74 3kaw s SER 58 CO 0.33 -0.52 0.72 -0.94 0.98 0.00 0.00 173.24 173.81 3kaw s SER 59 N -1.14 5.33 0.27 7.02 1.04 -1.26 -4.91 113.70 120.05 3kaw s SER 59 Ca 0.54 -0.21 -0.00 0.00 0.48 0.00 0.00 55.95 56.76 3kaw s SER 59 Cb -0.30 -0.69 0.49 0.00 0.10 0.00 0.00 66.02 65.63 3kaw s SER 59 CO 0.37 -1.08 1.85 0.08 0.98 0.00 0.00 173.24 175.44 3kaw h ARG 60 N 0.22 1.00 -0.57 4.02 -0.00 -1.99 -1.30 114.38 115.76 3kaw h ARG 60 Ca -0.40 -0.06 -0.05 0.00 -0.00 0.00 0.00 59.98 59.47 3kaw h ARG 60 Cb 1.29 -0.23 -0.02 0.00 -0.00 0.00 0.00 29.97 31.01 3kaw h ARG 60 CO 0.48 0.66 0.16 1.49 -0.00 0.00 0.00 179.97 182.77 3kaw h GLU 61 N 1.03 0.90 -0.71 0.08 4.81 -1.99 -1.62 114.58 117.08 3kaw h GLU 61 Ca 0.47 -0.20 -0.07 0.00 -0.13 0.00 0.00 59.36 59.42 3kaw h GLU 61 Cb 0.38 -0.12 -0.03 0.00 0.63 0.00 0.00 28.75 29.61 3kaw h GLU 61 CO -0.24 0.82 0.17 1.96 -0.73 0.00 0.00 179.01 181.00 3kaw h GLN 62 N 0.81 1.14 -0.39 1.92 4.20 -1.69 -0.28 115.11 120.82 3kaw h GLN 62 Ca 0.18 -0.27 -0.09 0.00 0.06 0.00 0.00 58.65 58.53 3kaw h GLN 62 Cb 0.31 -0.15 -0.02 0.00 0.30 0.00 0.00 27.48 27.93 3kaw h GLN 62 CO -0.00 1.00 -0.13 0.00 -0.67 0.00 0.00 178.83 179.03 3kaw h ARG 63 N 1.08 0.69 -0.49 1.46 3.08 -1.10 -0.40 114.38 118.70 3kaw h ARG 63 Ca 0.22 -0.23 -0.11 0.00 0.07 0.00 0.00 59.98 59.94 3kaw h ARG 63 Cb 0.37 -0.06 -0.02 0.00 0.08 0.00 0.00 29.97 30.35 3kaw h ARG 63 CO 0.00 0.79 -0.13 0.37 -1.07 0.00 0.00 179.97 179.94 3kaw h GLN 64 N 0.63 0.91 -0.11 0.04 -0.00 -0.89 0.12 115.11 115.81 3kaw h GLN 64 Ca 0.11 -0.34 -0.03 0.00 -0.00 0.00 0.00 58.65 58.39 3kaw h GLN 64 Cb 0.58 -0.06 -0.00 0.00 0.00 0.00 0.00 27.48 28.00 3kaw h GLN 64 CO 0.04 0.99 -0.04 0.45 0.00 0.00 0.00 178.83 180.26 3kaw h HIS 65 N 0.81 0.25 -0.42 3.99 3.86 -0.66 -0.36 115.15 122.62 3kaw h HIS 65 Ca 0.13 -0.06 -0.10 0.00 -1.16 0.00 0.00 60.37 59.18 3kaw h HIS 65 Cb 0.67 -0.06 -0.02 0.00 1.06 0.00 0.00 27.41 29.06 3kaw h HIS 65 CO 0.04 0.55 -0.14 0.00 0.86 0.00 0.00 177.93 179.24 3kaw h ALA 66 N 0.66 0.97 -0.29 2.45 0.00 -1.04 -0.60 119.26 121.42 3kaw h ALA 66 Ca 0.03 -0.33 -0.09 0.00 0.00 0.00 0.00 54.91 54.52 3kaw h ALA 66 Cb 0.48 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 18.09 3kaw h ALA 66 CO 0.01 0.61 -0.17 0.78 0.00 0.00 0.00 179.25 180.48 3kaw h GLY 67 N 0.97 0.67 1.13 0.00 0.00 -0.71 -2.23 103.07 102.91 3kaw h GLY 67 Ca 0.11 -0.62 -0.19 0.00 0.00 0.00 0.00 47.33 46.63 3kaw h GLY 67 CO 0.04 0.56 -0.60 -0.55 0.00 0.00 0.00 176.54 176.00 3kaw h ASP 68 N 0.36 0.95 -0.27 0.19 3.32 -1.02 -2.90 116.42 117.06 3kaw h ASP 68 Ca 0.06 -0.56 0.06 0.00 0.02 0.00 0.00 57.03 56.61 3kaw h ASP 68 Cb 0.70 -0.27 -0.06 0.00 0.22 0.00 0.00 39.33 39.91 3kaw h ASP 68 CO 0.05 1.34 -0.16 0.00 -1.72 0.00 0.00 179.24 178.75 3kaw h ALA 70 N 1.05 0.32 -0.72 0.00 0.00 -1.37 0.17 119.26 118.71 3kaw h ALA 70 Ca 0.14 0.20 -0.05 0.00 0.00 0.00 0.00 54.91 55.21 3kaw h ALA 70 Cb 0.35 0.43 -0.03 0.00 0.00 0.00 0.00 17.79 18.54 3kaw h ALA 70 CO -0.35 -0.45 0.25 -0.44 0.00 0.00 0.00 179.25 178.26 3kaw h ASP 71 N -0.02 1.03 -0.74 0.00 3.32 -1.13 -1.02 116.42 117.86 3kaw h ASP 71 Ca 0.25 -0.19 -0.05 0.00 0.02 0.00 0.00 57.03 57.06 3kaw h ASP 71 Cb 0.41 -0.27 -0.03 0.00 0.22 0.00 0.00 39.33 39.66 3kaw h ASP 71 CO -0.55 0.95 0.26 -0.07 -1.72 0.00 0.00 179.24 178.11 3kaw h LEU 72 N 1.05 1.05 -0.96 1.55 4.07 0.68 -1.79 115.31 120.97 3kaw h LEU 72 Ca 0.24 -0.19 -0.09 0.00 0.08 0.00 0.00 57.88 57.92 3kaw h LEU 72 Cb 0.27 -0.27 -0.01 0.00 1.08 0.00 0.00 40.66 41.72 3kaw h LEU 72 CO -0.01 0.95 -0.41 0.00 -1.08 0.00 0.00 178.44 177.89 3kaw h ARG 74 N 0.00 0.38 0.29 0.00 2.43 -0.68 0.88 114.38 117.68 3kaw h ARG 74 Ca -0.00 -0.14 -0.01 0.00 -0.81 0.00 0.00 59.98 59.01 3kaw h ARG 74 Cb 0.90 -0.03 0.00 0.00 -0.42 0.00 0.00 29.97 30.42 3kaw h ARG 74 CO 0.05 0.61 -0.14 1.25 -1.51 0.00 0.00 179.97 180.23 3kaw h LEU 75 N 0.12 -0.34 -0.01 3.80 5.85 -1.13 -1.77 115.31 121.84 3kaw h LEU 75 Ca 0.05 0.01 0.03 0.00 0.84 0.00 0.00 57.88 58.81 3kaw h LEU 75 Cb 0.46 0.09 -0.03 0.00 0.37 0.00 0.00 40.66 41.54 3kaw h LEU 75 CO 0.02 -0.24 -0.17 0.00 -0.34 0.00 0.00 178.44 177.70 3kaw h ALA 76 N 0.31 -0.20 -0.79 1.25 0.00 -1.43 -1.11 119.26 117.28 3kaw h ALA 76 Ca -0.04 0.01 0.19 0.00 0.00 0.00 0.00 54.91 55.07 3kaw h ALA 76 Cb 0.30 0.30 -0.13 0.00 0.00 0.00 0.00 17.79 18.27 3kaw h ALA 76 CO 0.07 -0.66 0.13 0.00 0.00 0.00 0.00 179.25 178.78 3kaw h ALA 77 N 0.65 0.99 -0.11 0.00 0.00 -0.63 0.58 119.26 120.75 3kaw h ALA 77 Ca 0.06 0.22 -0.00 0.00 0.00 0.00 0.00 54.91 55.18 3kaw h ALA 77 Cb 0.35 0.33 -0.01 0.00 0.00 0.00 0.00 17.79 18.47 3kaw h ALA 77 CO -0.17 -0.41 0.06 -0.07 0.00 0.00 0.00 179.25 178.66 3kaw h LEU 78 N 0.18 0.14 -0.93 0.00 3.38 -0.67 -0.11 115.31 117.30 3kaw h LEU 78 Ca 0.46 -0.08 -0.11 0.00 0.09 0.00 0.00 57.88 58.24 3kaw h LEU 78 Cb 0.85 -0.04 -0.01 0.00 0.09 0.00 0.00 40.66 41.55 3kaw h LEU 78 CO -0.62 0.18 -0.46 -0.07 0.09 0.00 0.00 178.44 177.56 3kaw h LEU 79 N 0.08 0.17 -0.39 1.67 3.38 0.15 -2.58 115.31 117.80 3kaw h LEU 79 Ca 0.04 -0.08 -0.07 0.00 0.09 0.00 0.00 57.88 57.87 3kaw h LEU 79 Cb 0.08 -0.05 -0.01 0.00 0.09 0.00 0.00 40.66 40.76 3kaw h LEU 79 CO -0.01 0.61 -0.01 -0.07 0.09 0.00 0.00 178.44 179.05 3kaw h LEU 80 N 0.13 0.68 -1.02 1.67 4.07 0.35 -0.67 115.31 120.54 3kaw h LEU 80 Ca 0.01 -0.32 -0.06 0.00 0.08 0.00 0.00 57.88 57.59 3kaw h LEU 80 Cb 0.87 -0.18 -0.02 0.00 1.08 0.00 0.00 40.66 42.40 3kaw h LEU 80 CO 0.07 0.84 0.01 -0.33 -1.08 0.00 0.00 178.44 177.95 3kaw h GLU 81 N 0.51 0.72 -0.05 1.13 5.08 -0.88 -2.05 114.58 119.04 3kaw h GLU 81 Ca 0.11 -0.18 0.00 0.00 -1.00 0.00 0.00 59.36 58.29 3kaw h GLU 81 Cb 0.49 -0.09 0.00 0.00 0.50 0.00 0.00 28.75 29.65 3kaw h GLU 81 CO 0.02 0.72 0.00 0.54 -1.00 0.00 0.00 179.01 179.30 3kaw n ARG 82 N -4.24 1.44 -3.99 2.33 1.74 -0.99 -4.91 116.66 108.05 3kaw n ARG 82 Ca 0.02 -0.65 -0.30 0.00 -0.77 0.00 0.00 57.85 56.15 3kaw n ARG 82 Cb 0.28 -1.43 0.01 0.00 -1.02 0.00 0.00 32.46 30.30 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 -4.50 -2.23 5.56 3.00 -0.65 -4.90 116.66 112.77 3kaw n ARG 83 Ca 0.18 0.51 -0.39 0.00 -0.01 0.00 0.00 57.85 58.15 3kaw n ARG 83 Cb 0.25 -5.22 -0.02 0.00 0.00 0.00 0.00 32.46 27.47 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 -3.55 6.47 0.00 0.55 0.15 -0.35 -4.90 113.70 112.06 3kaw s SER 84 Ca 0.53 2.43 0.17 0.00 0.70 0.00 0.00 55.95 59.78 3kaw s SER 84 Cb -0.28 -2.62 0.83 0.00 -1.71 0.00 0.00 66.02 62.24 3kaw s SER 84 CO 0.86 -0.72 1.53 -0.81 1.20 0.00 0.00 173.24 175.31 3kaw n PRO 85 N 0.11 0.16 -0.06 5.44 -0.04 -1.26 -1.86 135.00 137.48 3kaw n PRO 85 Ca 0.04 0.15 0.12 0.00 -0.04 0.00 0.00 63.50 63.77 3kaw n PRO 85 Cb 0.46 -1.50 0.13 0.00 -0.04 0.00 0.00 33.50 32.55 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 -1.36 0.15 -0.01 0.54 8.01 -1.26 -4.51 117.44 119.00 3kaw n TRP 86 Ca 0.07 -0.08 -0.10 0.00 -1.31 0.00 0.00 57.50 56.08 3kaw n TRP 86 Cb 0.16 -0.00 -0.04 0.00 -2.01 0.00 0.00 31.31 29.42 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 4.64 0.09 -0.97 6.99 0.00 -1.66 -2.50 119.26 125.85 3kaw h ALA 87 Ca 0.00 0.05 0.16 0.00 0.00 0.00 0.00 54.91 55.11 3kaw h ALA 87 Cb 1.00 0.09 -0.10 0.00 0.00 0.00 0.00 17.79 18.78 3kaw h ALA 87 CO 0.00 -0.48 0.58 -1.00 0.00 0.00 0.00 179.25 178.35 3kaw h PRO 88 N 0.00 0.78 -0.44 0.00 0.13 -1.81 0.21 132.00 130.88 3kaw h PRO 88 Ca 0.06 -0.05 -0.08 0.00 -0.87 0.00 0.00 66.00 65.07 3kaw h PRO 88 Cb 0.09 -0.18 -0.02 0.00 0.13 0.00 0.00 31.00 31.02 3kaw h PRO 88 CO -0.13 0.52 -0.03 0.00 -0.23 0.00 0.00 178.00 178.13 3kaw h ALA 89 N 1.59 1.11 -0.38 -0.56 0.00 -1.81 -0.16 119.26 119.06 3kaw h ALA 89 Ca 0.53 -0.27 -0.09 0.00 0.00 0.00 0.00 54.91 55.08 3kaw h ALA 89 Cb 0.71 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 18.31 3kaw h ALA 89 CO -0.34 0.56 -0.10 0.00 0.00 0.00 0.00 179.25 179.37 3kaw h ALA 90 N 1.27 0.52 -0.32 0.00 0.00 -0.48 -2.76 119.26 117.50 3kaw h ALA 90 Ca 0.13 -0.32 -0.06 0.00 0.00 0.00 0.00 54.91 54.66 3kaw h ALA 90 Cb 0.47 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 18.11 3kaw h ALA 90 CO 0.02 0.39 -0.08 0.00 0.00 0.00 0.00 179.25 179.59 3kaw h GLU 92 N 0.48 0.11 -0.10 0.00 4.57 -0.87 0.73 114.58 119.50 3kaw h GLU 92 Ca 0.10 -0.01 -0.02 0.00 -1.18 0.00 0.00 59.36 58.25 3kaw h GLU 92 Cb 0.43 -0.02 -0.00 0.00 -0.16 0.00 0.00 28.75 28.99 3kaw h GLU 92 CO 0.02 0.07 0.00 1.25 -1.18 0.00 0.00 179.01 179.18 3kaw h LEU 93 N 0.11 0.18 -0.91 1.64 5.85 -1.20 -1.72 115.31 119.26 3kaw h LEU 93 Ca 0.08 -0.30 -0.05 0.00 0.84 0.00 0.00 57.88 58.45 3kaw h LEU 93 Cb 0.07 -0.05 -0.03 0.00 0.37 0.00 0.00 40.66 41.02 3kaw h LEU 93 CO -0.10 0.44 0.23 0.00 -0.34 0.00 0.00 178.44 178.67 3kaw h ALA 94 N 0.75 1.12 -0.25 1.25 0.00 -0.87 -2.44 119.26 118.83 3kaw h ALA 94 Ca 0.03 -0.20 -0.03 0.00 0.00 0.00 0.00 54.91 54.71 3kaw h ALA 94 Cb 0.35 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 17.86 3kaw h ALA 94 CO 0.00 0.61 0.05 0.00 0.00 0.00 0.00 179.25 179.91 3kaw h ALA 95 N 1.25 0.33 -0.05 0.00 0.00 0.54 0.04 119.26 121.37 3kaw h ALA 95 Ca 0.22 -0.18 0.03 0.00 0.00 0.00 0.00 54.91 54.99 3kaw h ALA 95 Cb 0.25 -0.09 -0.06 0.00 0.00 0.00 0.00 17.79 17.89 3kaw h ALA 95 CO -0.01 -0.00 -0.51 -0.09 0.00 0.00 0.00 179.25 178.64 3kaw h ARG 96 N 0.22 -0.60 0.00 0.00 2.43 -1.07 -0.28 114.38 115.08 3kaw h ARG 96 Ca 0.08 0.04 0.00 0.00 -0.81 0.00 0.00 59.98 59.29 3kaw h ARG 96 Cb 0.31 0.14 0.00 0.00 -0.42 0.00 0.00 29.97 30.00 3kaw h ARG 96 CO 0.00 -0.40 0.00 0.66 -1.51 0.00 0.00 179.97 178.72 3kaw n TYR 97 N -5.45 0.00 -0.01 2.20 4.01 -0.94 -2.94 117.16 114.03 3kaw n TYR 97 Ca -0.06 0.00 -0.17 0.00 -0.16 0.00 0.00 57.90 57.51 3kaw n TYR 97 Cb 0.39 -0.40 -0.10 0.00 -0.31 0.00 0.00 39.34 38.92 3kaw n TYR 97 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 3kaw h ALA 98 N 2.88 0.11 -0.19 -0.72 0.00 0.80 -1.79 119.26 120.35 3kaw h ALA 98 Ca 0.00 -0.54 -0.10 0.00 0.00 0.00 0.00 54.91 54.27 3kaw h ALA 98 Cb 0.29 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.09 3kaw h ALA 98 CO 0.00 0.34 -0.31 1.37 0.00 0.00 0.00 179.25 180.65 3kaw h LEU 99 N -0.06 0.39 -0.94 0.00 8.10 -1.30 -0.67 115.31 120.84 3kaw h LEU 99 Ca -0.06 -0.14 -0.04 0.00 0.11 0.00 0.00 57.88 57.75 3kaw h LEU 99 Cb 1.24 -0.11 -0.03 0.00 -0.44 0.00 0.00 40.66 41.32 3kaw h LEU 99 CO 0.11 0.69 0.27 0.00 -4.11 0.00 0.00 178.44 175.40 3kaw h ALA 100 N 1.34 1.15 0.31 0.17 0.00 -1.51 -0.01 119.26 120.71 3kaw h ALA 100 Ca 0.04 -0.18 -0.02 0.00 0.00 0.00 0.00 54.91 54.75 3kaw h ALA 100 Cb 0.72 -0.28 0.00 0.00 0.00 0.00 0.00 17.79 18.23 3kaw h ALA 100 CO 0.06 0.61 -0.15 0.00 0.00 0.00 0.00 179.25 179.76 3kaw h ALA 102 N -0.22 1.64 -0.04 0.00 0.00 -0.98 0.28 119.26 119.95 3kaw h ALA 102 Ca -0.04 -0.01 -0.10 0.00 0.00 0.00 0.00 54.91 54.75 3kaw h ALA 102 Cb 0.50 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 18.07 3kaw h ALA 102 CO 0.07 0.20 -0.44 0.93 0.00 0.00 0.00 179.25 180.01 3kaw h GLU 103 N 0.86 0.10 0.00 0.00 5.08 -1.00 -2.37 114.58 117.25 3kaw h GLU 103 Ca 0.38 -0.05 0.00 0.00 -1.00 0.00 0.00 59.36 58.69 3kaw h GLU 103 Cb 0.34 -0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.59 3kaw h GLU 103 CO -0.15 0.52 -1.53 0.54 -1.00 0.00 0.00 179.01 177.40 3kaw n ARG 104 N -4.01 0.35 0.00 2.33 1.74 -0.76 -4.44 116.66 111.88 3kaw n ARG 104 Ca -0.02 -0.10 0.09 0.00 -0.77 0.00 0.00 57.85 57.05 3kaw n ARG 104 Cb 0.48 -1.51 -0.03 0.00 -1.02 0.00 0.00 32.46 30.38 3kaw n ARG 104 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 3kaw s ASP 106 N -2.33 4.60 0.01 0.00 -1.08 -0.90 -4.64 116.67 112.34 3kaw s ASP 106 Ca 0.14 1.68 -0.24 0.00 -0.52 0.00 0.00 52.55 53.61 3kaw s ASP 106 Cb 0.15 -2.43 0.08 0.00 -1.46 0.00 0.00 42.92 39.26 3kaw s ASP 106 CO 0.56 -1.95 1.08 0.61 0.52 0.00 0.00 175.17 175.99 3kaw n GLY 107 N -1.49 0.34 0.18 2.66 0.00 -1.23 -4.92 105.19 100.73 3kaw n GLY 107 Ca 0.08 -1.04 -0.08 0.00 0.00 0.00 0.00 46.02 44.98 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 1.73 0.43 -3.78 1.61 3.32 -1.96 -3.36 116.42 114.41 3kaw h ASP 108 Ca -0.19 -0.26 -0.56 0.00 0.02 0.00 0.00 57.03 56.03 3kaw h ASP 108 Cb 1.03 -0.12 0.15 0.00 0.22 0.00 0.00 39.33 40.60 3kaw h ASP 108 CO 0.28 0.97 0.38 -0.62 -1.72 0.00 0.00 179.24 178.53 3kaw n GLU 109 N -3.86 1.30 0.17 3.56 1.02 -1.26 -4.84 120.64 116.73 3kaw n GLU 109 Ca -0.03 0.49 -0.14 0.00 -0.02 0.00 0.00 57.16 57.45 3kaw n GLU 109 Cb 0.66 -2.38 -0.07 0.00 -0.02 0.00 0.00 31.44 29.64 3kaw n GLU 109 CO 0.00 0.00 0.00 -1.00 1.18 0.00 0.00 177.13 177.31 3kaw h PRO 110 N 0.99 -0.58 0.00 3.49 0.13 -2.00 -1.78 132.00 132.26 3kaw h PRO 110 Ca -0.49 0.04 -0.05 0.00 -0.87 0.00 0.00 66.00 64.63 3kaw h PRO 110 Cb 1.33 0.13 -0.01 0.00 0.13 0.00 0.00 31.00 32.59 3kaw h PRO 110 CO 0.54 -0.38 -0.22 -0.07 -0.23 0.00 0.00 178.00 177.64 3kaw h LEU 111 N -0.60 0.00 -0.94 1.56 4.07 -1.96 -0.48 115.31 116.97 3kaw h LEU 111 Ca 0.00 0.00 -0.11 0.00 0.08 0.00 0.00 57.88 57.85 3kaw h LEU 111 Cb 0.57 0.00 -0.01 0.00 1.08 0.00 0.00 40.66 42.30 3kaw h LEU 111 CO -0.10 0.22 -0.49 -0.33 -1.08 0.00 0.00 178.44 176.66 3kaw h GLU 112 N 0.00 0.11 0.00 1.13 5.08 -1.73 -2.83 114.58 116.34 3kaw h GLU 112 Ca -0.00 -0.06 -0.31 0.00 -1.00 0.00 0.00 59.36 57.99 3kaw h GLU 112 Cb 0.50 0.00 -0.05 0.00 0.50 0.00 0.00 28.75 29.70 3kaw h GLU 112 CO 0.03 0.57 -1.86 2.89 -1.00 0.00 0.00 179.01 179.64 3kaw n ARG 113 N -3.96 0.64 -0.32 2.33 1.85 -0.71 -3.39 116.66 113.11 3kaw n ARG 113 Ca -0.02 0.23 -0.04 0.00 -1.00 0.00 0.00 57.85 57.02 3kaw n ARG 113 Cb 0.52 -1.73 0.08 0.00 -1.05 0.00 0.00 32.46 30.27 3kaw n ARG 113 CO 0.00 0.00 0.00 0.93 -0.01 0.00 0.00 177.63 178.55 3kaw h GLU 114 N 0.00 1.22 -0.35 2.89 5.08 -1.11 0.24 114.58 122.55 3kaw h GLU 114 Ca -0.34 -0.15 -0.08 0.00 -1.00 0.00 0.00 59.36 57.79 3kaw h GLU 114 Cb 2.07 -0.24 -0.01 0.00 0.50 0.00 0.00 28.75 31.07 3kaw h GLU 114 CO 0.07 0.90 -0.09 0.00 -1.00 0.00 0.00 179.01 178.89 3kaw h ALA 116 N 0.82 1.25 -0.06 0.00 0.00 -1.45 -2.63 119.26 117.19 3kaw h ALA 116 Ca 0.09 -0.25 -0.03 0.00 0.00 0.00 0.00 54.91 54.72 3kaw h ALA 116 Cb 0.59 -0.15 -0.00 0.00 0.00 0.00 0.00 17.79 18.23 3kaw h ALA 116 CO 0.03 0.49 -0.07 0.78 0.00 0.00 0.00 179.25 180.49 3kaw h GLY 117 N 0.91 0.16 0.80 0.00 0.00 -0.39 -2.41 103.07 102.13 3kaw h GLY 117 Ca 0.10 -0.17 0.09 0.00 0.00 0.00 0.00 47.33 47.35 3kaw h GLY 117 CO 0.02 0.15 0.56 0.00 0.00 0.00 0.00 176.54 177.27 3kaw h ALA 118 N 0.53 1.64 -0.33 3.60 0.00 -1.24 -0.57 119.26 122.89 3kaw h ALA 118 Ca 0.01 -0.01 -0.07 0.00 0.00 0.00 0.00 54.91 54.83 3kaw h ALA 118 Cb 0.59 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 18.15 3kaw h ALA 118 CO 0.02 0.20 -0.07 0.00 0.00 0.00 0.00 179.25 179.39 3kaw h ARG 120 N 0.43 0.49 -0.77 0.00 2.47 -0.81 -0.88 114.38 115.30 3kaw h ARG 120 Ca 0.09 -0.03 -0.01 0.00 -1.26 0.00 0.00 59.98 58.76 3kaw h ARG 120 Cb 0.57 -0.11 -0.04 0.00 -1.65 0.00 0.00 29.97 28.74 3kaw h ARG 120 CO 0.03 0.33 0.43 0.00 0.56 0.00 0.00 179.97 181.32 3kaw h ARG 121 N 0.50 1.06 -0.03 0.04 3.08 -1.04 -1.86 114.38 116.13 3kaw h ARG 121 Ca 0.14 -0.11 -0.00 0.00 0.07 0.00 0.00 59.98 60.07 3kaw h ARG 121 Cb -0.05 -0.21 -0.00 0.00 0.08 0.00 0.00 29.97 29.78 3kaw h ARG 121 CO -0.03 0.77 0.01 0.35 -1.07 0.00 0.00 179.97 180.00 3kaw h PHE 122 N 1.07 0.06 -0.84 3.04 3.57 -0.61 -2.06 116.94 121.17 3kaw h PHE 122 Ca 0.27 -0.01 0.13 0.00 3.53 0.00 0.00 57.97 61.89 3kaw h PHE 122 Cb 0.01 -0.02 -0.06 0.00 2.79 0.00 0.00 35.95 38.67 3kaw h PHE 122 CO 0.01 0.27 0.55 0.28 -2.23 0.00 0.00 178.31 177.18 3kaw h VAL 123 N -0.17 0.87 -0.08 1.41 2.07 -0.90 -2.06 116.25 117.39 3kaw h VAL 123 Ca 0.01 -0.23 -0.01 0.00 0.82 0.00 0.00 66.70 67.29 3kaw h VAL 123 Cb 0.24 0.14 -0.00 0.00 -1.52 0.00 0.00 31.29 30.14 3kaw h VAL 123 CO 0.00 0.12 0.01 -0.33 0.02 0.00 0.00 177.57 177.39 3kaw h GLU 124 N 0.68 0.14 0.00 1.57 4.39 -1.04 -2.81 114.58 117.50 3kaw h GLU 124 Ca 0.41 -0.04 0.00 0.00 0.34 0.00 0.00 59.36 60.07 3kaw h GLU 124 Cb 0.63 -0.01 0.00 0.00 -0.10 0.00 0.00 28.75 29.26 3kaw h GLU 124 CO -0.17 0.37 0.00 0.00 -1.16 0.00 0.00 179.01 178.05 3kaw h ALA 125 N 0.76 1.00 0.00 3.43 0.00 -0.69 -1.89 119.26 121.87 3kaw h ALA 125 Ca 0.02 0.00 -0.09 0.00 0.00 0.00 0.00 54.91 54.84 3kaw h ALA 125 Cb 0.30 0.00 -0.02 0.00 0.00 0.00 0.00 17.79 18.08 3kaw h ALA 125 CO 0.00 0.00 -0.80 0.00 0.00 0.00 0.00 179.25 178.45 3kaw h ARG 127 N 0.00 -0.10 0.00 0.00 2.47 -1.22 0.12 114.38 115.64 3kaw h ARG 127 Ca -0.05 0.01 0.00 0.00 -1.26 0.00 0.00 59.98 58.67 3kaw h ARG 127 Cb 1.34 0.02 0.00 0.00 -1.65 0.00 0.00 29.97 29.68 3kaw h ARG 127 CO 0.04 -0.07 0.00 -0.35 0.56 0.00 0.00 179.97 180.15 3kaw n PRO 128 N -5.44 0.62 0.00 0.04 -0.04 -1.26 -2.98 135.00 125.95 3kaw n PRO 128 Ca 0.05 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.51 3kaw n PRO 128 Cb 0.34 -1.21 0.00 0.00 -0.04 0.00 0.00 33.50 32.59 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 -0.71 0.03 -4.71 1.53 4.77 -0.09 -5.05 117.00 112.77 3kaw n LEU 129 Ca 0.06 -0.37 -0.42 0.00 -0.03 0.00 0.00 56.01 55.26 3kaw n LEU 129 Cb 0.03 0.00 -0.03 0.00 -2.33 0.00 0.00 43.42 41.09 3kaw n LEU 129 CO 0.05 0.01 1.24 -0.76 -1.33 0.00 0.00 177.39 176.60 3kaw s LEU 130 N -1.35 4.37 0.00 2.23 1.43 -0.52 -4.63 118.68 120.20 3kaw s LEU 130 Ca 0.00 2.56 0.05 0.00 -1.03 0.00 0.00 54.13 55.71 3kaw s LEU 130 Cb 0.00 -3.58 0.30 0.00 0.03 0.00 0.00 46.19 42.94 3kaw s LEU 130 CO 0.00 -0.83 0.78 -0.81 0.23 0.00 0.00 176.35 175.72