#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2ooc h ALA 9 N 0.00 0.82 -3.20 4.61 0.00 -1.96 -3.43 119.26 116.10 2ooc h ALA 9 Ca 0.00 -0.13 -0.67 0.00 0.00 0.00 0.00 54.91 54.11 2ooc h ALA 9 Cb 0.00 -0.25 -0.33 0.00 0.00 0.00 0.00 17.79 17.21 2ooc h ALA 9 CO 0.00 0.37 -0.85 0.08 0.00 0.00 0.00 179.25 178.86 2ooc s VAL 10 N -5.73 2.28 -1.12 0.00 1.01 -1.26 -3.98 120.40 111.60 2ooc s VAL 10 Ca -0.13 -0.90 -0.19 0.00 0.00 0.00 0.00 61.98 60.75 2ooc s VAL 10 Cb 0.13 -1.93 0.09 0.00 0.00 0.00 0.00 36.38 34.67 2ooc s VAL 10 CO 0.79 0.54 1.48 -0.62 0.00 0.00 0.00 175.10 177.29 2ooc s ASP 11 N 0.81 6.71 0.46 3.32 -1.08 -0.20 -4.84 116.67 121.86 2ooc s ASP 11 Ca -0.06 -2.07 0.21 0.00 -0.52 0.00 0.00 52.55 50.10 2ooc s ASP 11 Cb -0.15 -2.52 1.13 0.00 -1.46 0.00 0.00 42.92 39.92 2ooc s ASP 11 CO -0.01 -1.23 1.98 -0.26 0.52 0.00 0.00 175.17 176.17 2ooc h PHE 12 N 8.58 0.00 -0.56 -5.34 0.04 -1.88 -2.67 116.94 115.11 2ooc h PHE 12 Ca 0.29 0.00 -0.04 0.00 2.80 0.00 0.00 57.97 61.01 2ooc h PHE 12 Cb 0.95 0.00 -0.02 0.00 2.20 0.00 0.00 35.95 39.08 2ooc h PHE 12 CO 1.28 0.20 0.19 0.00 -0.60 0.00 0.00 178.31 179.38 2ooc h ALA 13 N 1.80 0.74 -0.13 2.45 0.00 -1.98 0.20 119.26 122.34 2ooc h ALA 13 Ca -0.00 -0.19 0.05 0.00 0.00 0.00 0.00 54.91 54.77 2ooc h ALA 13 Cb 0.44 -0.22 -0.06 0.00 0.00 0.00 0.00 17.79 17.95 2ooc h ALA 13 CO 0.03 0.39 -0.24 -0.92 0.00 0.00 0.00 179.25 178.51 2ooc h TYR 14 N 0.78 -0.64 -0.37 0.00 3.20 -1.89 -0.63 116.97 117.43 2ooc h TYR 14 Ca 0.18 0.03 -0.11 0.00 3.14 0.00 0.00 58.73 61.97 2ooc h TYR 14 Cb 0.26 0.30 -0.01 0.00 1.54 0.00 0.00 36.73 38.83 2ooc h TYR 14 CO 0.02 -0.32 -0.19 1.25 -1.64 0.00 0.00 178.16 177.27 2ooc h LEU 15 N -0.31 0.81 -1.50 2.82 5.85 -1.36 -2.93 115.31 118.70 2ooc h LEU 15 Ca 0.10 -0.41 -0.05 0.00 0.84 0.00 0.00 57.88 58.36 2ooc h LEU 15 Cb 0.45 -0.22 -0.01 0.00 0.37 0.00 0.00 40.66 41.25 2ooc h LEU 15 CO -0.30 1.04 -0.26 -0.33 -0.34 0.00 0.00 178.44 178.25 2ooc h GLU 16 N 0.58 0.00 -0.48 1.25 5.08 -0.47 -2.53 114.58 118.01 2ooc h GLU 16 Ca 0.08 0.00 0.14 0.00 -1.00 0.00 0.00 59.36 58.58 2ooc h GLU 16 Cb 0.74 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.97 2ooc h GLU 16 CO 0.06 0.26 0.44 0.78 -1.00 0.00 0.00 179.01 179.54 2ooc h GLY 17 N 0.80 0.00 1.17 -3.84 0.00 -0.91 0.25 103.07 100.53 2ooc h GLY 17 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 2ooc h GLY 17 CO 0.03 0.00 -0.32 0.69 0.00 0.00 0.00 176.54 176.94 2ooc n PHE 18 N -3.93 0.00 -2.26 5.60 3.72 -0.95 -4.95 117.46 114.70 2ooc n PHE 18 Ca 0.09 0.00 -0.41 0.00 -0.05 0.00 0.00 57.45 57.08 2ooc n PHE 18 Cb 0.64 -0.29 -0.03 0.00 -0.94 0.00 0.00 39.48 38.85 2ooc n PHE 18 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 2ooc s ALA 19 N -2.90 3.47 -0.25 4.37 0.00 0.07 -4.98 121.76 121.54 2ooc s ALA 19 Ca 0.15 1.10 0.00 0.00 0.00 0.00 0.00 51.96 53.21 2ooc s ALA 19 Cb 0.18 -3.43 0.07 0.00 0.00 0.00 0.00 23.12 19.94 2ooc s ALA 19 CO 0.62 -0.46 0.00 0.00 0.00 0.00 0.00 175.76 175.92 2ooc s ALA 20 N -0.80 1.82 0.00 0.00 0.00 -1.26 -4.86 121.76 116.66 2ooc s ALA 20 Ca 0.50 -1.44 0.00 0.00 0.00 0.00 0.00 51.96 51.02 2ooc s ALA 20 Cb -0.36 -1.49 0.00 0.00 0.00 0.00 0.00 23.12 21.27 2ooc s ALA 20 CO 0.45 -1.34 0.00 0.41 0.00 0.00 0.00 175.76 175.28 2ooc n GLY 21 N 4.72 1.96 1.06 0.00 0.00 -1.26 -4.86 105.19 106.82 2ooc n GLY 21 Ca -0.08 -0.25 -0.04 0.00 0.00 0.00 0.00 46.02 45.65 2ooc n GLY 21 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 2ooc n ASP 22 N 2.92 -0.47 -1.33 1.61 5.68 -1.26 -5.06 116.55 118.64 2ooc n ASP 22 Ca 0.00 -1.58 0.09 0.00 -0.50 0.00 0.00 54.79 52.81 2ooc n ASP 22 Cb 0.00 0.85 0.31 0.00 -1.14 0.00 0.00 41.12 41.14 2ooc n ASP 22 CO 0.00 0.00 0.00 0.49 -1.33 0.00 0.00 177.20 176.36 2ooc n PHE 23 N -0.18 1.16 -0.26 2.11 3.72 -1.26 -4.66 117.46 118.08 2ooc n PHE 23 Ca -0.00 -0.59 0.05 0.00 -0.05 0.00 0.00 57.45 56.86 2ooc n PHE 23 Cb 0.18 -0.15 0.19 0.00 -0.94 0.00 0.00 39.48 38.76 2ooc n PHE 23 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 2ooc h ALA 24 N 3.63 1.10 0.19 4.37 0.00 -1.97 0.54 119.26 127.12 2ooc h ALA 24 Ca 0.00 0.10 -0.32 0.00 0.00 0.00 0.00 54.91 54.69 2ooc h ALA 24 Cb 1.22 0.05 0.03 0.00 0.00 0.00 0.00 17.79 19.10 2ooc h ALA 24 CO 0.14 -0.17 -1.37 0.28 0.00 0.00 0.00 179.25 178.13 2ooc h VAL 25 N 0.50 1.29 -0.51 0.00 2.07 -1.98 -1.10 116.25 116.52 2ooc h VAL 25 Ca 0.42 -2.61 0.07 0.00 0.82 0.00 0.00 66.70 65.40 2ooc h VAL 25 Cb 0.61 2.88 -0.06 0.00 -1.52 0.00 0.00 31.29 33.21 2ooc h VAL 25 CO -0.38 0.79 0.18 0.58 0.02 0.00 0.00 177.57 178.76 2ooc h VAL 26 N 0.20 0.82 -0.68 2.57 2.07 -1.79 -0.52 116.25 118.93 2ooc h VAL 26 Ca -0.22 -0.12 -0.05 0.00 0.82 0.00 0.00 66.70 67.13 2ooc h VAL 26 Cb 2.05 0.43 -0.03 0.00 -1.52 0.00 0.00 31.29 32.22 2ooc h VAL 26 CO 0.26 0.07 0.24 0.44 0.02 0.00 0.00 177.57 178.59 2ooc h ASP 27 N 0.36 0.94 -0.21 0.57 3.32 -0.79 -2.57 116.42 118.03 2ooc h ASP 27 Ca 0.25 -0.15 -0.02 0.00 0.02 0.00 0.00 57.03 57.13 2ooc h ASP 27 Cb 0.27 -0.24 -0.01 0.00 0.22 0.00 0.00 39.33 39.56 2ooc h ASP 27 CO -0.25 0.86 0.08 -0.08 -1.72 0.00 0.00 179.24 178.13 2ooc h GLU 28 N 0.99 0.33 -0.22 3.56 4.81 -0.41 -0.52 114.58 123.12 2ooc h GLU 28 Ca 0.22 -0.07 -0.07 0.00 -0.13 0.00 0.00 59.36 59.32 2ooc h GLU 28 Cb 0.24 -0.05 -0.01 0.00 0.63 0.00 0.00 28.75 29.56 2ooc h GLU 28 CO -0.01 0.41 -0.15 -0.39 -0.73 0.00 0.00 179.01 178.13 2ooc h VAL 29 N 0.18 1.22 -0.29 0.32 -1.51 -0.92 -0.06 116.25 115.20 2ooc h VAL 29 Ca 0.07 -0.98 -0.15 0.00 -1.23 0.00 0.00 66.70 64.41 2ooc h VAL 29 Cb 0.21 1.22 -0.00 0.00 -2.13 0.00 0.00 31.29 30.59 2ooc h VAL 29 CO -0.00 0.31 -0.40 -0.07 -1.23 0.00 0.00 177.57 176.18 2ooc h LEU 30 N 0.34 0.86 -0.91 4.19 3.38 -1.31 -2.12 115.31 119.74 2ooc h LEU 30 Ca 0.06 -0.50 -0.03 0.00 0.09 0.00 0.00 57.88 57.50 2ooc h LEU 30 Cb 0.48 -0.24 -0.04 0.00 0.09 0.00 0.00 40.66 40.95 2ooc h LEU 30 CO 0.03 1.19 0.39 0.00 0.09 0.00 0.00 178.44 180.14 2ooc h ALA 31 N 0.69 1.15 -0.29 1.53 0.00 -0.55 -1.29 119.26 120.49 2ooc h ALA 31 Ca 0.03 -0.16 -0.15 0.00 0.00 0.00 0.00 54.91 54.63 2ooc h ALA 31 Cb 0.99 -0.32 -0.01 0.00 0.00 0.00 0.00 17.79 18.45 2ooc h ALA 31 CO 0.09 0.64 -0.43 -0.07 0.00 0.00 0.00 179.25 179.49 2ooc h LEU 32 N 1.16 0.79 -0.06 0.00 3.38 -1.01 0.12 115.31 119.68 2ooc h LEU 32 Ca 0.28 -0.37 0.03 0.00 0.09 0.00 0.00 57.88 57.91 2ooc h LEU 32 Cb 0.12 -0.22 -0.03 0.00 0.09 0.00 0.00 40.66 40.62 2ooc h LEU 32 CO -0.03 1.11 -0.10 0.15 0.09 0.00 0.00 178.44 179.65 2ooc h PHE 33 N 0.59 -0.25 -0.65 1.13 3.04 -1.03 -2.10 116.94 117.67 2ooc h PHE 33 Ca 0.04 0.01 -0.01 0.00 3.98 0.00 0.00 57.97 61.99 2ooc h PHE 33 Cb 0.98 0.12 -0.03 0.00 2.56 0.00 0.00 35.95 39.58 2ooc h PHE 33 CO 0.05 -0.15 0.37 -0.09 -2.02 0.00 0.00 178.31 176.46 2ooc h ARG 34 N -0.14 0.90 -0.86 1.11 2.43 -0.90 -2.37 114.38 114.55 2ooc h ARG 34 Ca 0.06 -0.10 0.03 0.00 -0.81 0.00 0.00 59.98 59.16 2ooc h ARG 34 Cb 0.23 -0.18 -0.05 0.00 -0.42 0.00 0.00 29.97 29.55 2ooc h ARG 34 CO -0.15 0.67 0.56 0.93 -1.51 0.00 0.00 179.97 180.47 2ooc h GLU 35 N 0.89 1.05 0.00 0.20 5.08 -0.86 -2.60 114.58 118.34 2ooc h GLU 35 Ca 0.23 -0.06 -0.04 0.00 -1.00 0.00 0.00 59.36 58.49 2ooc h GLU 35 Cb 0.02 -0.24 -0.01 0.00 0.50 0.00 0.00 28.75 29.03 2ooc h GLU 35 CO -0.04 0.70 -0.17 1.96 -1.00 0.00 0.00 179.01 180.46 2ooc h GLN 36 N 1.09 0.00 0.00 2.33 4.20 -0.85 -3.09 115.11 118.79 2ooc h GLN 36 Ca 0.34 0.00 -0.04 0.00 0.06 0.00 0.00 58.65 59.01 2ooc h GLN 36 Cb -0.01 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 27.77 2ooc h GLN 36 CO -0.11 0.17 -0.21 0.00 -0.67 0.00 0.00 178.83 178.01 2ooc h ALA 37 N 1.83 1.21 -0.59 3.87 0.00 -1.26 -1.74 119.26 122.58 2ooc h ALA 37 Ca -0.00 -0.19 0.02 0.00 0.00 0.00 0.00 54.91 54.74 2ooc h ALA 37 Cb 0.50 -0.03 -0.03 0.00 0.00 0.00 0.00 17.79 18.23 2ooc h ALA 37 CO 0.02 0.26 0.39 0.00 0.00 0.00 0.00 179.25 179.92 2ooc h ALA 38 N 1.79 1.63 0.06 0.00 0.00 -1.69 -1.51 119.26 119.55 2ooc h ALA 38 Ca -0.00 -0.03 -0.32 0.00 0.00 0.00 0.00 54.91 54.55 2ooc h ALA 38 Cb 0.53 -0.22 -0.03 0.00 0.00 0.00 0.00 17.79 18.08 2ooc h ALA 38 CO 0.03 0.32 -1.80 1.25 0.00 0.00 0.00 179.25 179.05 2ooc h LEU 39 N 0.74 0.21 -0.57 0.00 5.85 -1.71 -3.36 115.31 116.48 2ooc h LEU 39 Ca 0.23 -0.45 0.09 0.00 0.84 0.00 0.00 57.88 58.58 2ooc h LEU 39 Cb -0.01 -0.07 -0.07 0.00 0.37 0.00 0.00 40.66 40.88 2ooc h LEU 39 CO -0.06 1.40 0.19 -0.50 -0.34 0.00 0.00 178.44 179.14 2ooc h TRP 40 N 0.04 0.33 0.08 1.25 6.55 -1.04 -3.21 115.95 119.95 2ooc h TRP 40 Ca -0.33 0.03 0.02 0.00 0.95 0.00 0.00 58.89 59.56 2ooc h TRP 40 Cb 2.02 -0.06 -0.03 0.00 -0.86 0.00 0.00 29.16 30.23 2ooc h TRP 40 CO 0.04 0.08 -0.22 0.00 -1.05 0.00 0.00 178.44 177.29 2ooc h ALA 41 N 1.40 -0.35 0.00 1.49 0.00 -1.43 -0.68 119.26 119.69 2ooc h ALA 41 Ca 0.28 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.17 2ooc h ALA 41 Cb 0.35 0.36 0.00 0.00 0.00 0.00 0.00 17.79 18.50 2ooc h ALA 41 CO -0.30 -0.74 0.00 -0.35 0.00 0.00 0.00 179.25 177.86 2ooc n PRO 42 N -5.34 0.32 -3.25 0.00 -0.04 -1.21 -4.52 135.00 120.95 2ooc n PRO 42 Ca -0.06 0.00 -0.03 0.00 -0.04 0.00 0.00 63.50 63.37 2ooc n PRO 42 Cb 0.26 -1.34 0.00 0.00 -0.04 0.00 0.00 33.50 32.38 2ooc n PRO 42 CO 0.00 0.00 0.00 1.28 -0.04 0.00 0.00 175.50 176.74 2ooc n LEU 44 N 1.74 -0.08 -3.70 1.53 4.77 -0.26 -4.83 117.00 116.17 2ooc n LEU 44 Ca 0.00 -0.11 -0.11 0.00 -0.03 0.00 0.00 56.01 55.76 2ooc n LEU 44 Cb 0.16 -0.14 -0.12 0.00 -2.33 0.00 0.00 43.42 40.99 2ooc n LEU 44 CO 0.00 0.06 -0.02 -0.62 -1.33 0.00 0.00 177.39 175.48 2ooc s ASP 45 N -3.63 -0.31 0.00 -1.43 -1.08 -1.26 -4.81 116.67 104.15 2ooc s ASP 45 Ca 0.02 0.77 0.21 0.00 -0.52 0.00 0.00 52.55 53.03 2ooc s ASP 45 Cb -0.01 0.74 1.02 0.00 -1.46 0.00 0.00 42.92 43.21 2ooc s ASP 45 CO 0.08 -0.20 1.66 -0.81 0.52 0.00 0.00 175.17 176.43 2ooc n PRO 46 N 4.53 0.26 0.00 4.34 -0.04 -1.26 -0.84 135.00 141.99 2ooc n PRO 46 Ca -0.20 0.10 0.13 0.00 -0.04 0.00 0.00 63.50 63.49 2ooc n PRO 46 Cb 0.53 -1.50 0.36 0.00 -0.04 0.00 0.00 33.50 32.85 2ooc n PRO 46 CO 0.00 0.00 0.00 0.25 -0.04 0.00 0.00 175.50 175.71 2ooc n THR 47 N -1.31 0.00 -2.87 0.52 -2.24 -1.26 -4.81 114.28 102.30 2ooc n THR 47 Ca 0.09 -0.04 -0.41 0.00 -2.27 0.00 0.00 64.05 61.41 2ooc n THR 47 Cb 0.17 0.19 -0.04 0.00 -2.10 0.00 0.00 70.33 68.56 2ooc n THR 47 CO 0.00 0.00 0.00 -2.28 -0.57 0.00 0.00 175.07 172.22 2ooc s HIS 48 N -2.80 3.43 0.62 4.78 5.04 -0.02 -4.93 115.29 121.40 2ooc s HIS 48 Ca 0.17 1.28 0.33 0.00 -1.54 0.00 0.00 55.06 55.31 2ooc s HIS 48 Cb 0.18 -3.03 1.92 0.00 0.04 0.00 0.00 32.58 31.70 2ooc s HIS 48 CO 0.61 -0.24 2.22 -1.00 -2.34 0.00 0.00 174.74 173.99 2ooc h PRO 49 N 7.31 0.00 -0.49 2.88 0.13 -1.87 -2.20 132.00 137.76 2ooc h PRO 49 Ca -0.29 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.84 2ooc h PRO 49 Cb 1.13 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.26 2ooc h PRO 49 CO 0.84 0.00 0.00 0.41 -0.23 0.00 0.00 178.00 179.02 2ooc n GLY 50 N -1.28 1.17 0.29 1.56 0.00 -1.26 -4.60 105.19 101.06 2ooc n GLY 50 Ca -0.02 -0.42 -0.04 0.00 0.00 0.00 0.00 46.02 45.54 2ooc n GLY 50 CO 0.00 0.00 0.00 0.11 0.00 0.00 0.00 173.32 173.43 2ooc h TRP 51 N 2.14 0.83 -0.49 1.61 5.08 -1.65 -0.89 115.95 122.59 2ooc h TRP 51 Ca 0.00 -0.11 -0.08 0.00 1.08 0.00 0.00 58.89 59.78 2ooc h TRP 51 Cb 0.71 -0.23 -0.02 0.00 -3.00 0.00 0.00 29.16 26.62 2ooc h TRP 51 CO 0.34 0.76 -0.02 0.87 -1.28 0.00 0.00 178.44 179.11 2ooc h LYS 52 N 0.73 0.83 -0.82 0.12 1.57 -1.85 0.18 116.57 117.33 2ooc h LYS 52 Ca 0.15 -0.24 -0.02 0.00 -1.87 0.00 0.00 60.65 58.67 2ooc h LYS 52 Cb 0.43 -0.09 -0.04 0.00 0.08 0.00 0.00 32.23 32.61 2ooc h LYS 52 CO 0.02 0.84 0.44 -0.44 -0.57 0.00 0.00 179.45 179.74 2ooc h ASP 53 N 0.77 1.02 -0.39 0.86 3.32 -1.70 -2.06 116.42 118.23 2ooc h ASP 53 Ca 0.14 -0.09 -0.15 0.00 0.02 0.00 0.00 57.03 56.96 2ooc h ASP 53 Cb 0.49 -0.26 -0.01 0.00 0.22 0.00 0.00 39.33 39.77 2ooc h ASP 53 CO 0.02 0.82 -0.34 0.00 -1.72 0.00 0.00 179.24 178.03 2ooc h ALA 54 N 1.34 0.56 -0.33 3.45 0.00 -0.60 -1.02 119.26 122.67 2ooc h ALA 54 Ca 0.29 -0.44 -0.01 0.00 0.00 0.00 0.00 54.91 54.76 2ooc h ALA 54 Cb 0.03 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 17.68 2ooc h ALA 54 CO -0.05 0.64 0.18 0.28 0.00 0.00 0.00 179.25 180.30 2ooc h VAL 55 N 0.73 1.14 -0.75 0.00 2.07 -0.73 0.07 116.25 118.77 2ooc h VAL 55 Ca 0.07 -0.35 0.07 0.00 0.82 0.00 0.00 66.70 67.30 2ooc h VAL 55 Cb 0.93 0.76 -0.06 0.00 -1.52 0.00 0.00 31.29 31.40 2ooc h VAL 55 CO 0.09 0.14 0.43 -0.74 0.02 0.00 0.00 177.57 177.51 2ooc h HIS 56 N 0.42 0.79 -0.20 1.57 6.17 -1.19 -0.94 115.15 121.77 2ooc h HIS 56 Ca 0.12 0.03 -0.06 0.00 0.71 0.00 0.00 60.37 61.17 2ooc h HIS 56 Cb 0.06 -0.25 -0.01 0.00 2.52 0.00 0.00 27.41 29.74 2ooc h HIS 56 CO -0.03 0.37 -0.09 1.15 0.71 0.00 0.00 177.93 180.04 2ooc h THR 57 N 0.78 1.30 -0.68 6.26 2.02 -0.85 -2.68 112.91 119.05 2ooc h THR 57 Ca 0.34 -1.14 0.05 0.00 0.77 0.00 0.00 66.41 66.43 2ooc h THR 57 Cb 0.22 1.63 -0.05 0.00 -1.74 0.00 0.00 68.15 68.21 2ooc h THR 57 CO -0.20 0.35 0.40 0.58 0.37 0.00 0.00 175.52 177.02 2ooc h VAL 58 N 0.12 1.01 -0.31 3.16 2.07 -0.89 -1.05 116.25 120.36 2ooc h VAL 58 Ca 0.05 -0.26 0.05 0.00 0.82 0.00 0.00 66.70 67.36 2ooc h VAL 58 Cb 0.57 0.20 -0.05 0.00 -1.52 0.00 0.00 31.29 30.49 2ooc h VAL 58 CO 0.03 0.14 0.02 0.50 0.02 0.00 0.00 177.57 178.27 2ooc h LYS 59 N 0.75 0.11 -0.52 1.57 3.64 -0.96 0.19 116.57 121.35 2ooc h LYS 59 Ca 0.30 -0.01 -0.05 0.00 -1.27 0.00 0.00 60.65 59.62 2ooc h LYS 59 Cb 0.14 -0.02 -0.02 0.00 -0.41 0.00 0.00 32.23 31.91 2ooc h LYS 59 CO -0.16 0.07 0.12 0.78 -2.27 0.00 0.00 179.45 178.00 2ooc h GLY 60 N 0.11 0.90 0.99 5.01 0.00 -1.28 -1.90 103.07 106.90 2ooc h GLY 60 Ca 0.15 -0.57 -0.05 0.00 0.00 0.00 0.00 47.33 46.86 2ooc h GLY 60 CO -0.24 0.53 0.15 0.00 0.00 0.00 0.00 176.54 176.98 2ooc h ALA 61 N 1.00 0.69 0.06 3.60 0.00 -0.81 0.39 119.26 124.20 2ooc h ALA 61 Ca 0.16 -0.20 0.01 0.00 0.00 0.00 0.00 54.91 54.88 2ooc h ALA 61 Cb 0.34 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 17.91 2ooc h ALA 61 CO 0.00 0.37 -0.11 0.00 0.00 0.00 0.00 179.25 179.51 2ooc h ALA 62 N 1.02 -0.18 -0.46 0.00 0.00 -0.56 -1.96 119.26 117.13 2ooc h ALA 62 Ca 0.17 -0.01 -0.07 0.00 0.00 0.00 0.00 54.91 54.99 2ooc h ALA 62 Cb 0.31 0.18 -0.02 0.00 0.00 0.00 0.00 17.79 18.25 2ooc h ALA 62 CO -0.00 -0.62 -0.02 0.00 0.00 0.00 0.00 179.25 178.60 2ooc h ARG 63 N -0.22 0.76 -0.67 0.00 3.08 -1.15 0.46 114.38 116.64 2ooc h ARG 63 Ca 0.02 -0.21 0.09 0.00 0.07 0.00 0.00 59.98 59.96 2ooc h ARG 63 Cb 0.24 -0.09 -0.07 0.00 0.08 0.00 0.00 29.97 30.13 2ooc h ARG 63 CO -0.07 0.79 0.31 0.78 -1.07 0.00 0.00 179.97 180.71 2ooc h GLY 64 N 0.97 0.99 -1.61 0.04 0.00 -0.56 -2.82 103.07 100.07 2ooc h GLY 64 Ca 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 47.33 47.28 2ooc h GLY 64 CO 0.02 0.03 0.00 3.33 0.00 0.00 0.00 176.54 179.92 2ooc n VAL 65 N -4.91 0.33 -0.72 4.60 0.24 -0.77 -4.95 118.33 112.15 2ooc n VAL 65 Ca 0.10 -0.55 0.00 0.00 -2.04 0.00 0.00 64.34 61.85 2ooc n VAL 65 Cb 0.28 0.75 0.00 0.00 -1.47 0.00 0.00 33.84 33.40 2ooc n VAL 65 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 2ooc n GLY 66 N 1.33 0.61 2.65 7.63 0.00 -0.86 -4.66 105.19 111.89 2ooc n GLY 66 Ca 0.18 -0.29 -0.41 0.00 0.00 0.00 0.00 46.02 45.50 2ooc n GLY 66 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2ooc n ALA 67 N 0.15 6.09 -0.19 4.61 0.00 0.10 -1.03 120.51 130.24 2ooc n ALA 67 Ca 0.00 -3.97 -0.08 0.00 0.00 0.00 0.00 53.44 49.39 2ooc n ALA 67 Cb 0.00 -3.23 0.05 0.00 0.00 0.00 0.00 19.45 16.27 2ooc n ALA 67 CO 0.00 0.00 0.00 0.74 0.00 0.00 0.00 177.50 178.24 2ooc h PHE 68 N 5.51 1.11 -0.50 0.00 0.04 -1.76 -1.89 116.94 119.46 2ooc h PHE 68 Ca 0.60 -0.19 0.00 0.00 2.80 0.00 0.00 57.97 61.18 2ooc h PHE 68 Cb 0.51 -0.29 -0.02 0.00 2.20 0.00 0.00 35.95 38.35 2ooc h PHE 68 CO 1.50 0.99 0.31 -0.97 -0.60 0.00 0.00 178.31 179.54 2ooc h ASN 69 N 0.93 0.59 -0.93 2.17 -1.24 -1.86 -1.28 115.58 113.96 2ooc h ASN 69 Ca 0.16 -0.04 0.06 0.00 0.71 0.00 0.00 56.30 57.19 2ooc h ASN 69 Cb 0.56 -0.15 -0.06 0.00 0.73 0.00 0.00 38.32 39.40 2ooc h ASN 69 CO 0.03 0.45 0.59 0.25 -1.29 0.00 0.00 177.43 177.47 2ooc h LEU 70 N 0.67 0.95 -1.07 0.34 5.85 -1.78 -0.72 115.31 119.55 2ooc h LEU 70 Ca 0.18 0.01 0.02 0.00 0.84 0.00 0.00 57.88 58.93 2ooc h LEU 70 Cb -0.03 -0.19 -0.05 0.00 0.37 0.00 0.00 40.66 40.75 2ooc h LEU 70 CO -0.04 0.61 0.63 1.23 -0.34 0.00 0.00 178.44 180.54 2ooc h GLY 71 N 1.09 1.36 1.06 3.75 0.00 -0.71 -0.62 103.07 109.00 2ooc h GLY 71 Ca 0.40 -0.49 -0.14 0.00 0.00 0.00 0.00 47.33 47.10 2ooc h GLY 71 CO -0.16 0.45 -0.29 0.83 0.00 0.00 0.00 176.54 177.37 2ooc h GLU 72 N 1.25 0.86 -0.41 4.80 4.39 -0.34 -1.63 114.58 123.50 2ooc h GLU 72 Ca 0.36 -0.42 -0.01 0.00 0.34 0.00 0.00 59.36 59.63 2ooc h GLU 72 Cb -0.08 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 28.55 2ooc h GLU 72 CO -0.09 1.07 0.23 0.28 -1.16 0.00 0.00 179.01 179.34 2ooc h VAL 73 N 0.66 1.14 -0.07 3.13 2.07 -0.70 -0.30 116.25 122.18 2ooc h VAL 73 Ca 0.07 -0.35 0.01 0.00 0.82 0.00 0.00 66.70 67.25 2ooc h VAL 73 Cb 0.87 0.64 -0.01 0.00 -1.52 0.00 0.00 31.29 31.26 2ooc h VAL 73 CO 0.08 0.15 -0.02 0.00 0.02 0.00 0.00 177.57 177.79 2ooc h GLU 75 N -0.01 0.42 -0.89 0.00 4.81 -0.99 -0.82 114.58 117.10 2ooc h GLU 75 Ca 0.04 -0.03 0.04 0.00 -0.13 0.00 0.00 59.36 59.28 2ooc h GLU 75 Cb 0.06 -0.10 -0.05 0.00 0.63 0.00 0.00 28.75 29.29 2ooc h GLU 75 CO -0.08 0.28 0.57 0.00 -0.73 0.00 0.00 179.01 179.05 2ooc h ARG 76 N 0.43 1.07 -0.69 1.92 3.08 -0.83 -2.15 114.38 117.21 2ooc h ARG 76 Ca 0.32 -0.06 -0.01 0.00 0.07 0.00 0.00 59.98 60.30 2ooc h ARG 76 Cb 0.41 -0.24 -0.03 0.00 0.08 0.00 0.00 29.97 30.18 2ooc h ARG 76 CO -0.31 0.71 0.39 0.00 -1.07 0.00 0.00 179.97 179.69 2ooc h GLU 78 N 0.94 0.00 -0.15 0.00 5.08 -0.66 -1.21 114.58 118.57 2ooc h GLU 78 Ca 0.24 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.60 2ooc h GLU 78 Cb 0.01 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.26 2ooc h GLU 78 CO -0.04 0.07 0.00 0.00 -1.00 0.00 0.00 179.01 178.03 2ooc n ALA 79 N -2.45 2.52 -2.20 3.43 0.00 -0.57 -4.93 120.51 116.31 2ooc n ALA 79 Ca -0.03 -0.52 -0.11 0.00 0.00 0.00 0.00 53.44 52.78 2ooc n ALA 79 Cb 0.15 -1.09 -0.01 0.00 0.00 0.00 0.00 19.45 18.50 2ooc n ALA 79 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2ooc n GLY 80 N 1.14 -0.07 0.00 0.00 0.00 -0.46 -4.94 105.19 100.87 2ooc n GLY 80 Ca 0.16 -0.44 0.00 0.00 0.00 0.00 0.00 46.02 45.75 2ooc n GLY 80 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 2ooc n GLN 81 N -2.03 0.38 -4.01 1.61 6.02 0.05 -5.01 117.38 114.39 2ooc n GLN 81 Ca -0.13 -0.80 -0.09 0.00 -0.01 0.00 0.00 57.00 55.98 2ooc n GLN 81 Cb 0.60 -0.96 -0.08 0.00 1.02 0.00 0.00 30.24 30.81 2ooc n GLN 81 CO 0.00 0.00 0.00 -1.21 -1.01 0.00 0.00 177.06 174.84 2ooc s GLU 82 N -0.32 0.89 0.29 -1.09 0.41 -1.20 -4.80 118.70 112.88 2ooc s GLU 82 Ca 0.00 -1.19 0.05 0.00 -0.41 0.00 0.00 54.97 53.42 2ooc s GLU 82 Cb 0.00 0.30 -0.02 0.00 -1.78 0.00 0.00 34.13 32.62 2ooc s GLU 82 CO 0.00 -0.27 0.42 -1.54 -0.49 0.00 0.00 175.26 173.38 2ooc s SER 83 N -2.95 6.19 0.36 -0.19 1.04 -1.26 -4.50 113.70 112.40 2ooc s SER 83 Ca 0.13 0.03 0.03 0.00 0.48 0.00 0.00 55.95 56.63 2ooc s SER 83 Cb 0.06 -1.67 0.66 0.00 0.10 0.00 0.00 66.02 65.17 2ooc s SER 83 CO -0.05 -0.22 1.99 -0.07 0.98 0.00 0.00 173.24 175.87 2ooc h LEU 84 N 1.02 0.64 -0.98 2.42 3.38 -1.97 -1.26 115.31 118.56 2ooc h LEU 84 Ca -0.50 -0.04 -0.01 0.00 0.09 0.00 0.00 57.88 57.43 2ooc h LEU 84 Cb 1.24 -0.16 -0.04 0.00 0.09 0.00 0.00 40.66 41.78 2ooc h LEU 84 CO 0.58 0.51 0.56 -0.08 0.09 0.00 0.00 178.44 180.10 2ooc h GLU 85 N 0.74 1.26 -0.87 1.13 4.22 -1.95 -0.43 114.58 118.68 2ooc h GLU 85 Ca 0.19 -0.11 -0.02 0.00 0.08 0.00 0.00 59.36 59.50 2ooc h GLU 85 Cb -0.01 -0.26 -0.04 0.00 0.50 0.00 0.00 28.75 28.94 2ooc h GLU 85 CO -0.03 0.88 0.48 0.78 -2.18 0.00 0.00 179.01 178.94 2ooc h GLY 86 N 1.29 1.29 0.89 1.92 0.00 -1.66 0.28 103.07 107.08 2ooc h GLY 86 Ca 0.33 -0.57 -0.02 0.00 0.00 0.00 0.00 47.33 47.07 2ooc h GLY 86 CO -0.06 0.55 0.07 -2.08 0.00 0.00 0.00 176.54 175.02 2ooc h VAL 87 N 1.21 1.21 -0.86 4.60 2.07 -0.50 -1.83 116.25 122.14 2ooc h VAL 87 Ca 0.31 -0.67 0.01 0.00 0.82 0.00 0.00 66.70 67.17 2ooc h VAL 87 Cb 0.01 1.14 -0.04 0.00 -1.52 0.00 0.00 31.29 30.88 2ooc h VAL 87 CO -0.05 0.22 0.57 0.03 0.02 0.00 0.00 177.57 178.35 2ooc h ARG 88 N 0.27 1.14 -0.24 1.57 3.08 -0.71 0.83 114.38 120.32 2ooc h ARG 88 Ca 0.09 -0.07 -0.02 0.00 0.07 0.00 0.00 59.98 60.04 2ooc h ARG 88 Cb 0.26 -0.26 -0.01 0.00 0.08 0.00 0.00 29.97 30.05 2ooc h ARG 88 CO -0.00 0.76 0.06 1.15 -1.07 0.00 0.00 179.97 180.87 2ooc h THR 89 N 1.17 1.21 -0.72 2.04 2.02 -0.81 0.27 112.91 118.09 2ooc h THR 89 Ca 0.32 -0.69 -0.06 0.00 0.77 0.00 0.00 66.41 66.75 2ooc h THR 89 Cb -0.13 1.22 -0.03 0.00 -1.74 0.00 0.00 68.15 67.47 2ooc h THR 89 CO -0.07 0.22 0.22 0.00 0.37 0.00 0.00 175.52 176.26 2ooc h ALA 90 N 0.87 1.03 -0.46 6.16 0.00 -0.88 -1.45 119.26 124.54 2ooc h ALA 90 Ca 0.07 -0.22 -0.03 0.00 0.00 0.00 0.00 54.91 54.73 2ooc h ALA 90 Cb 0.28 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 17.77 2ooc h ALA 90 CO 0.00 0.65 0.18 1.25 0.00 0.00 0.00 179.25 181.33 2ooc h LEU 91 N 1.07 0.64 -1.16 0.00 5.85 -0.60 -1.27 115.31 119.84 2ooc h LEU 91 Ca 0.23 -0.17 0.03 0.00 0.84 0.00 0.00 57.88 58.81 2ooc h LEU 91 Cb 0.30 -0.17 -0.05 0.00 0.37 0.00 0.00 40.66 41.12 2ooc h LEU 91 CO -0.01 0.63 0.57 0.44 -0.34 0.00 0.00 178.44 179.74 2ooc h ASP 92 N 0.60 0.95 -0.47 1.25 3.32 -0.58 -0.51 116.42 120.97 2ooc h ASP 92 Ca 0.15 -0.01 -0.09 0.00 0.02 0.00 0.00 57.03 57.10 2ooc h ASP 92 Cb 0.20 -0.22 -0.02 0.00 0.22 0.00 0.00 39.33 39.51 2ooc h ASP 92 CO -0.01 0.66 -0.06 0.00 -1.72 0.00 0.00 179.24 178.11 2ooc h ALA 93 N 1.48 0.65 -0.42 3.45 0.00 -0.91 -0.42 119.26 123.09 2ooc h ALA 93 Ca 0.34 -0.31 -0.00 0.00 0.00 0.00 0.00 54.91 54.93 2ooc h ALA 93 Cb -0.02 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 17.58 2ooc h ALA 93 CO -0.09 0.50 0.25 0.00 0.00 0.00 0.00 179.25 179.91 2ooc h ALA 94 N 0.90 0.54 -0.84 0.00 0.00 -0.69 -1.92 119.26 117.25 2ooc h ALA 94 Ca 0.13 -0.06 0.08 0.00 0.00 0.00 0.00 54.91 55.05 2ooc h ALA 94 Cb 0.59 -0.17 -0.07 0.00 0.00 0.00 0.00 17.79 18.15 2ooc h ALA 94 CO 0.04 0.03 0.50 -0.07 0.00 0.00 0.00 179.25 179.75 2ooc h LEU 95 N 0.56 0.76 -0.38 0.00 3.38 -0.83 -1.41 115.31 117.39 2ooc h LEU 95 Ca 0.15 0.03 -0.09 0.00 0.09 0.00 0.00 57.88 58.06 2ooc h LEU 95 Cb -0.00 -0.12 -0.01 0.00 0.09 0.00 0.00 40.66 40.61 2ooc h LEU 95 CO -0.03 0.47 -0.11 0.25 0.09 0.00 0.00 178.44 179.11 2ooc h LEU 96 N 0.89 0.76 -0.71 1.67 5.85 -0.82 -0.48 115.31 122.47 2ooc h LEU 96 Ca 0.38 -0.37 0.03 0.00 0.84 0.00 0.00 57.88 58.76 2ooc h LEU 96 Cb 0.25 -0.21 -0.05 0.00 0.37 0.00 0.00 40.66 41.03 2ooc h LEU 96 CO -0.20 0.96 0.44 -0.78 -0.34 0.00 0.00 178.44 178.51 2ooc h ASP 97 N 0.55 0.71 -0.74 1.25 3.58 -1.02 -0.62 116.42 120.13 2ooc h ASP 97 Ca 0.09 0.00 -0.03 0.00 0.42 0.00 0.00 57.03 57.52 2ooc h ASP 97 Cb 0.64 -0.15 -0.03 0.00 1.72 0.00 0.00 39.33 41.50 2ooc h ASP 97 CO 0.04 0.49 0.35 0.40 -2.88 0.00 0.00 179.24 177.64 2ooc h ILE 98 N 0.85 1.24 -0.38 2.25 2.04 -1.02 -1.40 117.51 121.09 2ooc h ILE 98 Ca 0.29 -0.70 -0.01 0.00 1.00 0.00 0.00 64.86 65.44 2ooc h ILE 98 Cb 0.05 0.29 -0.02 0.00 -0.74 0.00 0.00 36.82 36.40 2ooc h ILE 98 CO -0.12 0.29 0.20 0.00 0.00 0.00 0.00 178.15 178.52 2ooc h ALA 99 N 1.30 0.49 -0.48 1.87 0.00 -0.68 -2.18 119.26 119.59 2ooc h ALA 99 Ca 0.26 -0.09 -0.02 0.00 0.00 0.00 0.00 54.91 55.06 2ooc h ALA 99 Cb 0.13 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 17.74 2ooc h ALA 99 CO -0.03 0.04 0.21 0.00 0.00 0.00 0.00 179.25 179.47 2ooc h ALA 100 N 1.05 1.47 0.00 0.00 0.00 -0.85 -1.97 119.26 118.97 2ooc h ALA 100 Ca 0.13 -0.11 0.00 0.00 0.00 0.00 0.00 54.91 54.93 2ooc h ALA 100 Cb 0.09 -0.20 0.00 0.00 0.00 0.00 0.00 17.79 17.68 2ooc h ALA 100 CO -0.02 0.41 0.00 -0.92 0.00 0.00 0.00 179.25 178.73 2ooc h TYR 101 N 0.68 0.00 -0.37 0.00 3.20 -0.61 -2.71 116.97 117.17 2ooc h TYR 101 Ca 0.17 0.00 0.06 0.00 3.14 0.00 0.00 58.73 62.10 2ooc h TYR 101 Cb 0.10 0.00 -0.02 0.00 1.54 0.00 0.00 36.73 38.35 2ooc h TYR 101 CO 0.01 0.00 0.25 0.00 -1.64 0.00 0.00 178.16 176.78 2ooc h ALA 102 N 2.03 2.06 -0.23 1.82 0.00 -1.15 -1.61 119.26 122.18 2ooc h ALA 102 Ca 0.00 -0.01 0.05 0.00 0.00 0.00 0.00 54.91 54.95 2ooc h ALA 102 Cb 0.17 -0.05 -0.07 0.00 0.00 0.00 0.00 17.79 17.84 2ooc h ALA 102 CO 0.00 -0.13 -0.39 1.25 0.00 0.00 0.00 179.25 179.97 2ooc h HIS 103 N 0.22 -1.13 -0.59 0.00 -0.00 -1.66 -1.25 115.15 110.74 2ooc h HIS 103 Ca 0.16 0.05 -0.07 0.00 -0.00 0.00 0.00 60.37 60.51 2ooc h HIS 103 Cb 0.36 0.53 -0.02 0.00 -0.00 0.00 0.00 27.41 28.28 2ooc h HIS 103 CO -0.00 -0.44 0.08 1.49 -0.00 0.00 0.00 177.93 179.06 2ooc h GLU 104 N -0.41 0.96 -0.79 5.26 4.57 -1.50 -2.61 114.58 120.05 2ooc h GLU 104 Ca 0.10 -0.24 -0.04 0.00 -1.18 0.00 0.00 59.36 58.00 2ooc h GLU 104 Cb 0.59 -0.12 -0.04 0.00 -0.16 0.00 0.00 28.75 29.03 2ooc h GLU 104 CO -0.45 0.89 0.35 1.96 -1.18 0.00 0.00 179.01 180.58 2ooc h GLN 105 N 0.90 1.16 -0.47 1.92 4.20 -1.05 -1.19 115.11 120.58 2ooc h GLN 105 Ca 0.18 -0.19 -0.05 0.00 0.06 0.00 0.00 58.65 58.66 2ooc h GLN 105 Cb 0.41 -0.20 -0.02 0.00 0.30 0.00 0.00 27.48 27.97 2ooc h GLN 105 CO 0.01 0.91 0.12 0.00 -0.67 0.00 0.00 178.83 179.20 2ooc h ALA 106 N 1.24 0.62 0.04 3.87 0.00 -1.02 -1.37 119.26 122.64 2ooc h ALA 106 Ca 0.27 -0.20 0.02 0.00 0.00 0.00 0.00 54.91 55.00 2ooc h ALA 106 Cb 0.16 -0.18 -0.03 0.00 0.00 0.00 0.00 17.79 17.74 2ooc h ALA 106 CO -0.03 0.31 -0.19 1.25 0.00 0.00 0.00 179.25 180.59 2ooc h LEU 107 N 0.63 -0.55 -0.57 0.00 5.85 -1.22 -1.79 115.31 117.66 2ooc h LEU 107 Ca 0.15 0.07 -0.13 0.00 0.84 0.00 0.00 57.88 58.81 2ooc h LEU 107 Cb 0.32 0.22 -0.02 0.00 0.37 0.00 0.00 40.66 41.56 2ooc h LEU 107 CO 0.00 -0.26 -0.61 0.08 -0.34 0.00 0.00 178.44 177.31 2ooc h ARG 108 N -0.33 0.00 -0.81 1.25 0.11 -1.08 -2.17 114.38 111.34 2ooc h ARG 108 Ca 0.04 0.00 0.06 0.00 0.10 0.00 0.00 59.98 60.19 2ooc h ARG 108 Cb 0.38 0.00 -0.06 0.00 1.11 0.00 0.00 29.97 31.40 2ooc h ARG 108 CO -0.15 0.61 0.50 0.66 0.10 0.00 0.00 179.97 181.68 2ooc h SER 109 N 0.00 0.77 0.53 0.08 4.64 -1.01 -2.11 113.55 116.45 2ooc h SER 109 Ca -0.01 0.02 -0.04 0.00 -0.47 0.00 0.00 61.79 61.29 2ooc h SER 109 Cb 1.20 -0.14 -0.01 0.00 -0.31 0.00 0.00 62.40 63.15 2ooc h SER 109 CO 0.08 0.49 -0.21 -0.07 -0.87 0.00 0.00 176.83 176.25 2ooc h LEU 110 N 0.90 0.00 -0.75 5.97 3.38 -0.70 -1.89 115.31 122.23 2ooc h LEU 110 Ca 0.36 0.00 -0.05 0.00 0.09 0.00 0.00 57.88 58.28 2ooc h LEU 110 Cb 0.18 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.92 2ooc h LEU 110 CO -0.17 0.21 -0.25 0.11 0.09 0.00 0.00 178.44 178.43 2ooc h LYS 111 N 0.00 0.00 0.00 1.13 1.57 -1.01 -3.52 116.57 114.74 2ooc h LYS 111 Ca -0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 2ooc h LYS 111 Cb 0.54 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.85 2ooc h LYS 111 CO 0.03 0.25 0.00 0.41 -0.57 0.00 0.00 179.45 179.57