#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 0.89 -3.49 4.61 0.00 -1.95 -3.45 119.26 115.87 2ooc h ALA 9 Ca 0.00 -0.53 -0.67 0.00 0.00 0.00 0.00 54.91 53.71 2ooc h ALA 9 Cb 0.00 -0.09 -0.29 0.00 0.00 0.00 0.00 17.79 17.41 2ooc h ALA 9 CO 0.00 0.71 -0.83 0.08 0.00 0.00 0.00 179.25 179.22 2ooc s VAL 10 N -3.80 2.54 -0.91 0.00 1.01 -1.26 -4.00 120.40 113.99 2ooc s VAL 10 Ca -0.04 -0.86 -0.22 0.00 0.00 0.00 0.00 61.98 60.87 2ooc s VAL 10 Cb 0.12 -2.01 0.08 0.00 0.00 0.00 0.00 36.38 34.58 2ooc s VAL 10 CO 0.79 0.55 1.23 -0.62 0.00 0.00 0.00 175.10 177.06 2ooc s ASP 11 N 0.18 6.48 0.49 3.32 -1.08 -0.19 -4.85 116.67 121.02 2ooc s ASP 11 Ca -0.11 -1.55 0.31 0.00 -0.52 0.00 0.00 52.55 50.68 2ooc s ASP 11 Cb -0.16 -2.48 1.15 0.00 -1.46 0.00 0.00 42.92 39.97 2ooc s ASP 11 CO 0.06 -1.34 1.89 -0.26 0.52 0.00 0.00 175.17 176.04 2ooc h PHE 12 N 9.39 0.00 -0.87 -5.34 0.04 -1.89 -1.99 116.94 116.28 2ooc h PHE 12 Ca 0.07 0.00 -0.03 0.00 2.80 0.00 0.00 57.97 60.82 2ooc h PHE 12 Cb 1.03 0.00 -0.04 0.00 2.20 0.00 0.00 35.95 39.14 2ooc h PHE 12 CO 1.18 0.00 0.44 0.00 -0.60 0.00 0.00 178.31 179.33 2ooc h ALA 13 N 2.04 1.12 -0.20 2.45 0.00 -1.97 0.89 119.26 123.60 2ooc h ALA 13 Ca 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 54.91 54.76 2ooc h ALA 13 Cb 0.58 -0.34 -0.01 0.00 0.00 0.00 0.00 17.79 18.02 2ooc h ALA 13 CO 0.00 0.66 0.13 -0.92 0.00 0.00 0.00 179.25 179.11 2ooc h TYR 14 N 1.23 0.25 -0.58 0.00 5.03 -1.72 0.89 116.97 122.07 2ooc h TYR 14 Ca 0.30 0.00 -0.08 0.00 2.58 0.00 0.00 58.73 61.54 2ooc h TYR 14 Cb 0.08 -0.08 -0.02 0.00 1.55 0.00 0.00 36.73 38.26 2ooc h TYR 14 CO 0.01 0.17 0.06 1.25 -1.32 0.00 0.00 178.16 178.33 2ooc h LEU 15 N 0.26 0.95 -1.00 2.82 5.85 -1.36 -0.66 115.31 122.17 2ooc h LEU 15 Ca 0.07 -0.28 -0.05 0.00 0.84 0.00 0.00 57.88 58.46 2ooc h LEU 15 Cb -0.02 -0.25 -0.02 0.00 0.37 0.00 0.00 40.66 40.74 2ooc h LEU 15 CO -0.01 0.99 0.12 -0.33 -0.34 0.00 0.00 178.44 178.86 2ooc h GLU 16 N 0.87 0.84 -0.47 1.25 5.08 -0.67 -1.33 114.58 120.16 2ooc h GLU 16 Ca 0.17 -0.18 -0.03 0.00 -1.00 0.00 0.00 59.36 58.32 2ooc h GLU 16 Cb 0.47 -0.12 -0.02 0.00 0.50 0.00 0.00 28.75 29.58 2ooc h GLU 16 CO 0.02 0.77 0.18 0.78 -1.00 0.00 0.00 179.01 179.76 2ooc h GLY 17 N 0.98 0.75 0.19 -3.84 0.00 -0.26 0.85 103.07 101.74 2ooc h GLY 17 Ca 0.18 -0.42 0.20 0.00 0.00 0.00 0.00 47.33 47.29 2ooc h GLY 17 CO 0.00 0.39 0.62 -2.75 0.00 0.00 0.00 176.54 174.80 2ooc h PHE 18 N 0.61 0.75 -0.00 5.60 3.04 -0.66 -0.50 116.94 125.79 2ooc h PHE 18 Ca 0.15 0.02 0.00 0.00 3.98 0.00 0.00 57.97 62.13 2ooc h PHE 18 Cb 0.21 -0.23 0.00 0.00 2.56 0.00 0.00 35.95 38.49 2ooc h PHE 18 CO 0.00 0.17 -0.01 0.00 -2.02 0.00 0.00 178.31 176.46 2ooc n ALA 19 N -2.44 2.66 -3.36 2.41 0.00 -0.55 -4.90 120.51 114.32 2ooc n ALA 19 Ca 0.21 -0.28 -0.23 0.00 0.00 0.00 0.00 53.44 53.14 2ooc n ALA 19 Cb 0.67 -1.39 -0.00 0.00 0.00 0.00 0.00 19.45 18.72 2ooc n ALA 19 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2ooc n ALA 20 N -0.65 -1.06 -0.70 0.00 0.00 -0.20 -1.32 120.51 116.58 2ooc n ALA 20 Ca 0.21 0.08 0.00 0.00 0.00 0.00 0.00 53.44 53.74 2ooc n ALA 20 Cb 0.20 -2.79 0.00 0.00 0.00 0.00 0.00 19.45 16.87 2ooc n ALA 20 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2ooc n GLY 21 N -1.18 0.94 3.59 0.00 0.00 0.22 -4.99 105.19 103.77 2ooc n GLY 21 Ca -0.02 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.59 2ooc n GLY 21 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 2ooc s ASP 22 N -3.03 6.44 0.54 1.61 -1.08 -0.43 -4.95 116.67 115.78 2ooc s ASP 22 Ca 0.00 0.28 0.35 0.00 -0.52 0.00 0.00 52.55 52.66 2ooc s ASP 22 Cb 0.00 -2.31 1.54 0.00 -1.46 0.00 0.00 42.92 40.68 2ooc s ASP 22 CO 0.00 -0.49 2.03 -0.26 0.52 0.00 0.00 175.17 176.97 2ooc h PHE 23 N 8.29 0.00 -0.44 -5.34 0.04 -1.94 -1.89 116.94 115.67 2ooc h PHE 23 Ca -0.27 0.00 -0.11 0.00 2.80 0.00 0.00 57.97 60.39 2ooc h PHE 23 Cb 1.12 0.00 -0.02 0.00 2.20 0.00 0.00 35.95 39.25 2ooc h PHE 23 CO 0.75 0.00 -0.16 0.00 -0.60 0.00 0.00 178.31 178.30 2ooc h ALA 24 N 2.02 0.90 -0.16 2.45 0.00 -1.96 -0.82 119.26 121.70 2ooc h ALA 24 Ca 0.00 -0.35 -0.21 0.00 0.00 0.00 0.00 54.91 54.36 2ooc h ALA 24 Cb 0.39 -0.17 0.01 0.00 0.00 0.00 0.00 17.79 18.02 2ooc h ALA 24 CO 0.00 0.63 -0.70 0.28 0.00 0.00 0.00 179.25 179.46 2ooc h VAL 25 N 0.73 1.29 -0.33 0.00 2.07 -1.70 -1.99 116.25 116.32 2ooc h VAL 25 Ca 0.11 -1.91 0.06 0.00 0.82 0.00 0.00 66.70 65.78 2ooc h VAL 25 Cb 0.67 1.97 -0.05 0.00 -1.52 0.00 0.00 31.29 32.36 2ooc h VAL 25 CO 0.05 0.60 -0.01 0.58 0.02 0.00 0.00 177.57 178.81 2ooc h VAL 26 N 0.48 0.75 -0.80 2.57 2.07 -1.32 -0.79 116.25 119.22 2ooc h VAL 26 Ca -0.04 -0.03 0.03 0.00 0.82 0.00 0.00 66.70 67.48 2ooc h VAL 26 Cb 1.33 0.65 -0.05 0.00 -1.52 0.00 0.00 31.29 31.71 2ooc h VAL 26 CO 0.15 0.02 0.51 0.44 0.02 0.00 0.00 177.57 178.71 2ooc h ASP 27 N 0.09 0.86 -0.37 0.57 3.32 -1.09 -0.77 116.42 119.03 2ooc h ASP 27 Ca 0.16 -0.01 -0.14 0.00 0.02 0.00 0.00 57.03 57.06 2ooc h ASP 27 Cb 0.22 -0.20 -0.01 0.00 0.22 0.00 0.00 39.33 39.56 2ooc h ASP 27 CO -0.28 0.60 -0.30 -0.08 -1.72 0.00 0.00 179.24 177.47 2ooc h GLU 28 N 1.01 0.90 -0.48 3.56 4.57 -0.85 -1.53 114.58 121.76 2ooc h GLU 28 Ca 0.31 -0.42 -0.10 0.00 -1.18 0.00 0.00 59.36 57.98 2ooc h GLU 28 Cb -0.02 -0.01 -0.02 0.00 -0.16 0.00 0.00 28.75 28.54 2ooc h GLU 28 CO -0.10 1.07 -0.08 0.28 -1.18 0.00 0.00 179.01 178.99 2ooc h VAL 29 N 0.76 1.27 -0.73 0.32 2.07 -0.63 -0.52 116.25 118.79 2ooc h VAL 29 Ca 0.08 -1.20 0.01 0.00 0.82 0.00 0.00 66.70 66.42 2ooc h VAL 29 Cb 0.86 1.06 -0.04 0.00 -1.52 0.00 0.00 31.29 31.66 2ooc h VAL 29 CO 0.08 0.42 0.48 -0.07 0.02 0.00 0.00 177.57 178.49 2ooc h LEU 30 N 0.75 0.83 -0.80 2.57 3.38 -1.10 -0.18 115.31 120.77 2ooc h LEU 30 Ca 0.13 -0.02 -0.08 0.00 0.09 0.00 0.00 57.88 58.00 2ooc h LEU 30 Cb 0.62 -0.20 -0.02 0.00 0.09 0.00 0.00 40.66 41.15 2ooc h LEU 30 CO 0.04 0.60 0.07 0.00 0.09 0.00 0.00 178.44 179.24 2ooc h ALA 31 N 1.27 1.01 -0.72 1.53 0.00 -0.94 -1.37 119.26 120.05 2ooc h ALA 31 Ca 0.27 -0.26 -0.04 0.00 0.00 0.00 0.00 54.91 54.87 2ooc h ALA 31 Cb -0.10 -0.23 -0.03 0.00 0.00 0.00 0.00 17.79 17.43 2ooc h ALA 31 CO -0.07 0.63 0.28 -0.07 0.00 0.00 0.00 179.25 180.02 2ooc h LEU 32 N 0.92 1.00 -0.55 0.00 3.38 -0.63 -1.51 115.31 117.92 2ooc h LEU 32 Ca 0.18 -0.18 -0.07 0.00 0.09 0.00 0.00 57.88 57.91 2ooc h LEU 32 Cb 0.43 -0.26 -0.02 0.00 0.09 0.00 0.00 40.66 40.90 2ooc h LEU 32 CO 0.01 0.91 0.09 0.15 0.09 0.00 0.00 178.44 179.69 2ooc h PHE 33 N 1.03 0.97 -0.60 1.13 3.57 -0.77 -0.65 116.94 121.62 2ooc h PHE 33 Ca 0.24 -0.14 -0.04 0.00 3.53 0.00 0.00 57.97 61.57 2ooc h PHE 33 Cb 0.23 -0.27 -0.03 0.00 2.79 0.00 0.00 35.95 38.67 2ooc h PHE 33 CO 0.02 0.86 0.23 0.00 -2.23 0.00 0.00 178.31 177.18 2ooc h ARG 34 N 0.80 0.88 -0.25 1.11 3.08 -0.96 0.53 114.38 119.58 2ooc h ARG 34 Ca 0.17 -0.14 -0.04 0.00 0.07 0.00 0.00 59.98 60.03 2ooc h ARG 34 Cb 0.41 -0.15 -0.01 0.00 0.08 0.00 0.00 29.97 30.30 2ooc h ARG 34 CO 0.01 0.73 -0.02 0.93 -1.07 0.00 0.00 179.97 180.55 2ooc h GLU 35 N 0.86 0.45 -0.54 0.04 5.08 -0.78 -0.48 114.58 119.21 2ooc h GLU 35 Ca 0.20 -0.15 -0.01 0.00 -1.00 0.00 0.00 59.36 58.40 2ooc h GLU 35 Cb 0.19 -0.04 -0.03 0.00 0.50 0.00 0.00 28.75 29.37 2ooc h GLU 35 CO -0.02 0.64 0.31 1.96 -1.00 0.00 0.00 179.01 180.91 2ooc h GLN 36 N 0.22 0.75 -0.48 2.33 1.08 -0.82 -2.00 115.11 116.19 2ooc h GLN 36 Ca 0.07 -0.08 0.01 0.00 -1.45 0.00 0.00 58.65 57.20 2ooc h GLN 36 Cb 0.45 -0.15 -0.03 0.00 -0.05 0.00 0.00 27.48 27.70 2ooc h GLN 36 CO 0.02 0.56 0.31 0.00 -0.95 0.00 0.00 178.83 178.77 2ooc h ALA 37 N 1.15 0.62 -0.67 3.87 0.00 -0.75 -0.45 119.26 123.02 2ooc h ALA 37 Ca 0.19 -0.03 0.03 0.00 0.00 0.00 0.00 54.91 55.11 2ooc h ALA 37 Cb 0.02 -0.18 -0.04 0.00 0.00 0.00 0.00 17.79 17.59 2ooc h ALA 37 CO -0.03 0.04 0.45 0.00 0.00 0.00 0.00 179.25 179.70 2ooc h ALA 38 N 1.19 1.60 0.01 0.00 0.00 -0.79 -0.19 119.26 121.07 2ooc h ALA 38 Ca 0.18 -0.04 -0.00 0.00 0.00 0.00 0.00 54.91 55.06 2ooc h ALA 38 Cb -0.05 -0.24 0.00 0.00 0.00 0.00 0.00 17.79 17.51 2ooc h ALA 38 CO -0.05 0.33 -0.00 1.25 0.00 0.00 0.00 179.25 180.78 2ooc h LEU 39 N 0.83 -0.01 0.00 0.00 5.85 -0.86 -3.39 115.31 117.73 2ooc h LEU 39 Ca 0.26 -0.48 -0.19 0.00 0.84 0.00 0.00 57.88 58.31 2ooc h LEU 39 Cb 0.03 0.00 -0.03 0.00 0.37 0.00 0.00 40.66 41.03 2ooc h LEU 39 CO -0.07 0.48 -1.66 0.79 -0.34 0.00 0.00 178.44 177.64 2ooc n TRP 40 N -4.86 0.71 -0.26 1.25 7.02 -0.22 -4.43 117.44 116.64 2ooc n TRP 40 Ca -0.08 0.24 0.00 0.00 -1.02 0.00 0.00 57.50 56.64 2ooc n TRP 40 Cb 0.25 -1.01 0.22 0.00 -2.42 0.00 0.00 31.31 28.34 2ooc n TRP 40 CO 0.00 0.00 0.00 0.00 -2.02 0.00 0.00 177.69 175.67 2ooc h ALA 41 N 1.39 1.43 0.00 6.99 0.00 -1.22 -3.30 119.26 124.55 2ooc h ALA 41 Ca -0.22 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 54.64 2ooc h ALA 41 Cb 1.66 -0.32 0.00 0.00 0.00 0.00 0.00 17.79 19.12 2ooc h ALA 41 CO 0.04 0.52 0.13 -2.30 0.00 0.00 0.00 179.25 177.64 2ooc n PRO 42 N -4.42 0.00 -3.47 0.00 -0.02 -1.26 -4.77 135.00 121.06 2ooc n PRO 42 Ca 0.10 0.00 -0.16 0.00 -2.02 0.00 0.00 63.50 61.42 2ooc n PRO 42 Cb 0.04 -1.39 0.01 0.00 -0.02 0.00 0.00 33.50 32.14 2ooc n PRO 42 CO 0.00 0.00 0.00 1.28 1.98 0.00 0.00 175.50 178.76 2ooc n LEU 44 N 2.17 -4.07 -3.68 2.45 4.77 -1.24 -5.01 117.00 112.38 2ooc n LEU 44 Ca 0.00 -0.62 -0.10 0.00 -0.03 0.00 0.00 56.01 55.27 2ooc n LEU 44 Cb 0.00 -2.47 -0.10 0.00 -2.33 0.00 0.00 43.42 38.52 2ooc n LEU 44 CO 0.07 -0.21 0.07 -0.62 -1.33 0.00 0.00 177.39 175.37 2ooc s ASP 45 N -3.09 -0.50 0.55 -1.43 -1.08 -1.26 -4.81 116.67 105.05 2ooc s ASP 45 Ca 0.10 0.96 0.37 0.00 -0.52 0.00 0.00 52.55 53.45 2ooc s ASP 45 Cb -0.03 0.92 1.94 0.00 -1.46 0.00 0.00 42.92 44.29 2ooc s ASP 45 CO 0.83 -0.20 2.12 1.55 0.52 0.00 0.00 175.17 179.99 2ooc h PRO 46 N 7.32 0.00 -0.19 4.34 0.13 -1.99 -0.16 132.00 141.45 2ooc h PRO 46 Ca -0.32 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.81 2ooc h PRO 46 Cb 1.17 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.30 2ooc h PRO 46 CO 0.25 0.00 0.00 0.25 -0.23 0.00 0.00 178.00 178.27 2ooc n THR 47 N -2.82 0.23 -3.65 1.56 -2.24 -1.26 -4.73 114.28 101.37 2ooc n THR 47 Ca -0.02 -0.45 -0.39 0.00 -2.27 0.00 0.00 64.05 60.92 2ooc n THR 47 Cb 0.09 0.68 -0.12 0.00 -2.10 0.00 0.00 70.33 68.88 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 -1.77 3.18 0.65 4.78 5.04 -0.07 -4.98 115.29 122.13 2ooc s HIS 48 Ca 0.34 -0.62 0.27 0.00 -1.54 0.00 0.00 55.06 53.51 2ooc s HIS 48 Cb 0.20 -2.36 1.42 0.00 0.04 0.00 0.00 32.58 31.88 2ooc s HIS 48 CO 0.29 -0.48 1.81 -1.35 -2.34 0.00 0.00 174.74 172.67 2ooc h PRO 49 N 8.36 0.00 0.00 2.88 0.11 -1.85 -0.86 132.00 140.64 2ooc h PRO 49 Ca -0.31 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.80 2ooc h PRO 49 Cb 1.14 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.25 2ooc h PRO 49 CO 0.62 0.00 0.00 0.41 -0.21 0.00 0.00 178.00 178.82 2ooc n GLY 50 N -1.31 -0.83 0.35 -0.55 0.00 -1.26 -4.34 105.19 97.25 2ooc n GLY 50 Ca 0.01 -0.04 0.03 0.00 0.00 0.00 0.00 46.02 46.01 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 0.00 1.10 -0.22 1.61 5.08 -1.40 0.33 115.95 122.44 2ooc h TRP 51 Ca 0.00 0.03 -0.11 0.00 1.08 0.00 0.00 58.89 59.90 2ooc h TRP 51 Cb 0.17 -0.35 -0.00 0.00 -3.00 0.00 0.00 29.16 25.98 2ooc h TRP 51 CO 0.00 0.52 -0.28 -0.22 -1.28 0.00 0.00 178.44 177.19 2ooc h LYS 52 N 1.04 0.57 -0.68 0.12 1.63 -1.84 -0.02 116.57 117.39 2ooc h LYS 52 Ca 0.43 -0.32 -0.06 0.00 -0.85 0.00 0.00 60.65 59.85 2ooc h LYS 52 Cb 0.26 0.02 -0.03 0.00 -0.60 0.00 0.00 32.23 31.89 2ooc h LYS 52 CO -0.20 0.92 0.19 -0.44 -3.45 0.00 0.00 179.45 176.47 2ooc h ASP 53 N 0.25 0.99 -0.26 4.20 3.32 -1.74 -2.15 116.42 121.03 2ooc h ASP 53 Ca 0.03 -0.19 0.02 0.00 0.02 0.00 0.00 57.03 56.91 2ooc h ASP 53 Cb 0.85 -0.26 -0.02 0.00 0.22 0.00 0.00 39.33 40.12 2ooc h ASP 53 CO 0.07 0.93 0.13 0.00 -1.72 0.00 0.00 179.24 178.65 2ooc h ALA 54 N 1.20 0.31 -0.48 3.45 0.00 -0.64 -0.98 119.26 122.12 2ooc h ALA 54 Ca 0.22 0.01 -0.00 0.00 0.00 0.00 0.00 54.91 55.13 2ooc h ALA 54 Cb 0.31 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 18.04 2ooc h ALA 54 CO -0.00 -0.26 0.30 0.28 0.00 0.00 0.00 179.25 179.56 2ooc h VAL 55 N 0.28 1.14 -0.47 0.00 2.07 -0.81 0.76 116.25 119.23 2ooc h VAL 55 Ca 0.11 -0.32 0.03 0.00 0.82 0.00 0.00 66.70 67.34 2ooc h VAL 55 Cb 0.03 0.49 -0.03 0.00 -1.52 0.00 0.00 31.29 30.25 2ooc h VAL 55 CO -0.07 0.15 0.26 -0.74 0.02 0.00 0.00 177.57 177.19 2ooc h HIS 56 N 0.64 0.49 -0.18 1.57 6.17 -1.24 -0.45 115.15 122.15 2ooc h HIS 56 Ca 0.17 0.02 -0.07 0.00 0.71 0.00 0.00 60.37 61.20 2ooc h HIS 56 Cb -0.02 -0.15 -0.00 0.00 2.52 0.00 0.00 27.41 29.76 2ooc h HIS 56 CO -0.03 0.27 -0.18 1.15 0.71 0.00 0.00 177.93 179.85 2ooc h THR 57 N 0.52 1.34 -1.01 6.26 2.02 -0.81 -2.59 112.91 118.64 2ooc h THR 57 Ca 0.19 -1.35 0.04 0.00 0.77 0.00 0.00 66.41 66.07 2ooc h THR 57 Cb 0.05 1.82 -0.06 0.00 -1.74 0.00 0.00 68.15 68.22 2ooc h THR 57 CO -0.11 0.40 0.66 0.58 0.37 0.00 0.00 175.52 177.42 2ooc h VAL 58 N 0.09 1.16 -0.33 3.16 2.07 -0.78 -1.39 116.25 120.22 2ooc h VAL 58 Ca 0.03 -0.43 0.01 0.00 0.82 0.00 0.00 66.70 67.13 2ooc h VAL 58 Cb 0.72 -0.21 -0.02 0.00 -1.52 0.00 0.00 31.29 30.26 2ooc h VAL 58 CO 0.04 0.23 0.19 0.50 0.02 0.00 0.00 177.57 178.56 2ooc h LYS 59 N 1.26 0.39 -0.20 1.57 3.64 -0.88 0.17 116.57 122.52 2ooc h LYS 59 Ca 0.41 -0.02 -0.16 0.00 -1.27 0.00 0.00 60.65 59.61 2ooc h LYS 59 Cb 0.03 -0.09 -0.01 0.00 -0.41 0.00 0.00 32.23 31.75 2ooc h LYS 59 CO -0.13 0.25 -0.52 0.78 -2.27 0.00 0.00 179.45 177.56 2ooc h GLY 60 N 0.40 0.63 1.01 5.01 0.00 -1.05 -2.00 103.07 107.07 2ooc h GLY 60 Ca 0.13 -0.71 -0.07 0.00 0.00 0.00 0.00 47.33 46.68 2ooc h GLY 60 CO -0.06 0.64 0.09 0.00 0.00 0.00 0.00 176.54 177.21 2ooc h ALA 61 N 0.98 0.74 -0.03 3.60 0.00 -0.91 -1.11 119.26 122.53 2ooc h ALA 61 Ca 0.01 -0.25 0.01 0.00 0.00 0.00 0.00 54.91 54.69 2ooc h ALA 61 Cb 1.06 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 18.63 2ooc h ALA 61 CO 0.10 0.48 -0.02 0.00 0.00 0.00 0.00 179.25 179.81 2ooc h ALA 62 N 1.00 0.00 0.00 0.00 0.00 -0.54 -2.31 119.26 117.41 2ooc h ALA 62 Ca 0.17 0.01 -0.04 0.00 0.00 0.00 0.00 54.91 55.06 2ooc h ALA 62 Cb 0.41 0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.24 2ooc h ALA 62 CO 0.01 -0.51 -0.17 0.00 0.00 0.00 0.00 179.25 178.58 2ooc h ARG 63 N -0.03 0.00 -0.26 0.00 3.08 -1.22 0.25 114.38 116.19 2ooc h ARG 63 Ca 0.02 0.00 -0.14 0.00 0.07 0.00 0.00 59.98 59.94 2ooc h ARG 63 Cb 0.06 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.10 2ooc h ARG 63 CO -0.05 0.17 -0.39 0.78 -1.07 0.00 0.00 179.97 179.41 2ooc h GLY 64 N 1.29 0.67 -1.70 0.04 0.00 -0.68 -3.27 103.07 99.43 2ooc h GLY 64 Ca -0.00 -0.67 0.00 0.00 0.00 0.00 0.00 47.33 46.66 2ooc h GLY 64 CO 0.02 0.60 0.00 3.33 0.00 0.00 0.00 176.54 180.50 2ooc n VAL 65 N -4.04 0.09 -0.21 4.60 0.24 -0.95 -4.95 118.33 113.11 2ooc n VAL 65 Ca -0.02 -0.54 0.00 0.00 -2.04 0.00 0.00 64.34 61.74 2ooc n VAL 65 Cb 0.52 1.34 0.00 0.00 -1.47 0.00 0.00 33.84 34.23 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 1.16 0.89 2.80 7.63 0.00 -0.82 -4.28 105.19 112.57 2ooc n GLY 66 Ca 0.13 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.73 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 -1.36 5.55 -0.09 4.61 0.00 0.01 -1.02 120.51 128.21 2ooc n ALA 67 Ca 0.00 -4.23 -0.11 0.00 0.00 0.00 0.00 53.44 49.10 2ooc n ALA 67 Cb 0.00 -3.04 0.03 0.00 0.00 0.00 0.00 19.45 16.44 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 5.67 0.98 -0.60 0.00 0.04 -1.77 -1.97 116.94 119.29 2ooc h PHE 68 Ca 0.45 -0.27 0.01 0.00 2.80 0.00 0.00 57.97 60.95 2ooc h PHE 68 Cb 0.60 -0.21 -0.03 0.00 2.20 0.00 0.00 35.95 38.50 2ooc h PHE 68 CO 1.32 1.05 0.40 -0.97 -0.60 0.00 0.00 178.31 179.50 2ooc h ASN 69 N 0.69 0.69 -0.55 2.17 -1.24 -1.87 -1.15 115.58 114.33 2ooc h ASN 69 Ca 0.07 -0.02 0.02 0.00 0.71 0.00 0.00 56.30 57.08 2ooc h ASN 69 Cb 0.90 -0.17 -0.03 0.00 0.73 0.00 0.00 38.32 39.74 2ooc h ASN 69 CO 0.08 0.50 0.33 0.25 -1.29 0.00 0.00 177.43 177.31 2ooc h LEU 70 N 0.82 0.55 -0.64 0.34 5.85 -1.78 -0.30 115.31 120.15 2ooc h LEU 70 Ca 0.22 0.00 0.09 0.00 0.84 0.00 0.00 57.88 59.03 2ooc h LEU 70 Cb -0.09 -0.12 -0.07 0.00 0.37 0.00 0.00 40.66 40.75 2ooc h LEU 70 CO -0.05 0.39 0.28 1.23 -0.34 0.00 0.00 178.44 179.95 2ooc h GLY 71 N 0.67 0.92 0.94 3.75 0.00 -0.96 -0.78 103.07 107.61 2ooc h GLY 71 Ca 0.22 -0.16 -0.02 0.00 0.00 0.00 0.00 47.33 47.37 2ooc h GLY 71 CO -0.09 0.02 0.16 0.83 0.00 0.00 0.00 176.54 177.46 2ooc h GLU 72 N 0.49 0.54 -0.84 4.80 3.07 -0.49 -1.45 114.58 120.70 2ooc h GLU 72 Ca 0.32 -0.09 0.02 0.00 -0.50 0.00 0.00 59.36 59.11 2ooc h GLU 72 Cb 0.36 -0.09 -0.05 0.00 -0.84 0.00 0.00 28.75 28.13 2ooc h GLU 72 CO -0.28 0.50 0.54 0.28 -1.40 0.00 0.00 179.01 178.65 2ooc h VAL 73 N 0.45 1.17 -0.55 3.13 2.07 -0.77 -0.45 116.25 121.30 2ooc h VAL 73 Ca 0.12 -0.37 -0.02 0.00 0.82 0.00 0.00 66.70 67.26 2ooc h VAL 73 Cb 0.15 -0.01 -0.03 0.00 -1.52 0.00 0.00 31.29 29.88 2ooc h VAL 73 CO -0.01 0.20 0.28 0.00 0.02 0.00 0.00 177.57 178.05 2ooc h GLU 75 N 0.73 1.14 -0.25 0.00 4.81 -0.81 -1.50 114.58 118.71 2ooc h GLU 75 Ca 0.19 -0.10 -0.13 0.00 -0.13 0.00 0.00 59.36 59.19 2ooc h GLU 75 Cb 0.09 -0.24 -0.01 0.00 0.63 0.00 0.00 28.75 29.22 2ooc h GLU 75 CO -0.03 0.80 -0.39 0.00 -0.73 0.00 0.00 179.01 178.67 2ooc h ARG 76 N 1.16 0.58 -0.57 1.92 3.08 -0.74 -1.99 114.38 117.81 2ooc h ARG 76 Ca 0.30 -0.29 -0.02 0.00 0.07 0.00 0.00 59.98 60.05 2ooc h ARG 76 Cb -0.05 0.00 -0.03 0.00 0.08 0.00 0.00 29.97 29.97 2ooc h ARG 76 CO -0.06 0.87 0.29 0.00 -1.07 0.00 0.00 179.97 180.00 2ooc h GLU 78 N 0.78 0.00 -0.11 0.00 5.08 -0.90 -0.16 114.58 119.27 2ooc h GLU 78 Ca 0.20 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.56 2ooc h GLU 78 Cb 0.09 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.34 2ooc h GLU 78 CO -0.03 0.10 0.00 0.00 -1.00 0.00 0.00 179.01 178.08 2ooc n ALA 79 N -2.47 2.55 -1.16 3.43 0.00 -0.56 -4.91 120.51 117.39 2ooc n ALA 79 Ca -0.03 -0.39 -0.05 0.00 0.00 0.00 0.00 53.44 52.97 2ooc n ALA 79 Cb 0.18 -1.15 -0.02 0.00 0.00 0.00 0.00 19.45 18.45 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 1.02 0.75 0.95 0.00 0.00 -0.07 -4.91 105.19 102.93 2ooc n GLY 80 Ca 0.15 -0.32 0.10 0.00 0.00 0.00 0.00 46.02 45.96 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 -1.98 2.20 -3.90 1.61 1.13 0.85 -4.92 117.38 112.36 2ooc n GLN 81 Ca -0.05 -2.03 -0.10 0.00 -1.94 0.00 0.00 57.00 52.87 2ooc n GLN 81 Cb 0.29 -1.43 -0.10 0.00 0.11 0.00 0.00 30.24 29.11 2ooc n GLN 81 CO 0.00 0.00 0.00 -1.21 -1.44 0.00 0.00 177.06 174.41 2ooc s GLU 82 N -1.40 0.51 0.57 -1.09 0.41 -1.17 -4.84 118.70 111.70 2ooc s GLU 82 Ca 0.31 -0.55 -0.04 0.00 -0.41 0.00 0.00 54.97 54.28 2ooc s GLU 82 Cb 0.19 0.20 0.01 0.00 -1.78 0.00 0.00 34.13 32.76 2ooc s GLU 82 CO 0.27 -0.12 0.86 -1.54 -0.49 0.00 0.00 175.26 174.24 2ooc s SER 83 N -1.67 5.54 0.40 -0.19 1.04 -1.26 -4.23 113.70 113.34 2ooc s SER 83 Ca -0.11 0.57 0.08 0.00 0.48 0.00 0.00 55.95 56.97 2ooc s SER 83 Cb -0.06 -1.57 0.85 0.00 0.10 0.00 0.00 66.02 65.34 2ooc s SER 83 CO -0.01 -1.06 2.00 -0.07 0.98 0.00 0.00 173.24 175.09 2ooc h LEU 84 N -0.10 0.35 -1.16 2.42 3.38 -1.96 -1.53 115.31 116.70 2ooc h LEU 84 Ca -0.45 -0.03 0.01 0.00 0.09 0.00 0.00 57.88 57.50 2ooc h LEU 84 Cb 1.26 -0.09 -0.04 0.00 0.09 0.00 0.00 40.66 41.88 2ooc h LEU 84 CO 0.59 0.35 0.57 -0.08 0.09 0.00 0.00 178.44 179.96 2ooc h GLU 85 N 0.39 1.11 -0.61 1.13 4.81 -1.94 -0.27 114.58 119.20 2ooc h GLU 85 Ca 0.10 -0.07 -0.07 0.00 -0.13 0.00 0.00 59.36 59.18 2ooc h GLU 85 Cb 0.13 -0.25 -0.03 0.00 0.63 0.00 0.00 28.75 29.24 2ooc h GLU 85 CO -0.01 0.73 0.08 0.78 -0.73 0.00 0.00 179.01 179.87 2ooc h GLY 86 N 1.14 1.07 0.96 1.92 0.00 -1.67 -0.42 103.07 106.08 2ooc h GLY 86 Ca 0.32 -0.70 -0.01 0.00 0.00 0.00 0.00 47.33 46.94 2ooc h GLY 86 CO -0.08 0.65 0.18 -2.08 0.00 0.00 0.00 176.54 175.21 2ooc h VAL 87 N 0.93 1.14 -0.69 4.60 2.07 -0.93 -1.86 116.25 121.53 2ooc h VAL 87 Ca 0.19 -0.37 0.03 0.00 0.82 0.00 0.00 66.70 67.36 2ooc h VAL 87 Cb 0.43 0.78 -0.04 0.00 -1.52 0.00 0.00 31.29 30.94 2ooc h VAL 87 CO 0.01 0.14 0.43 0.03 0.02 0.00 0.00 177.57 178.21 2ooc h ARG 88 N 0.41 0.82 -0.00 1.57 3.08 -0.66 0.19 114.38 119.79 2ooc h ARG 88 Ca 0.12 -0.05 -0.16 0.00 0.07 0.00 0.00 59.98 59.96 2ooc h ARG 88 Cb 0.07 -0.19 -0.02 0.00 0.08 0.00 0.00 29.97 29.91 2ooc h ARG 88 CO -0.02 0.54 -0.75 1.79 -1.07 0.00 0.00 179.97 180.46 2ooc h THR 89 N 0.85 1.53 -0.58 2.04 1.35 -1.05 0.60 112.91 117.64 2ooc h THR 89 Ca 0.27 -2.54 -0.07 0.00 -0.55 0.00 0.00 66.41 63.53 2ooc h THR 89 Cb 0.01 2.37 -0.02 0.00 -1.73 0.00 0.00 68.15 68.78 2ooc h THR 89 CO -0.10 0.73 0.08 0.00 -0.25 0.00 0.00 175.52 175.97 2ooc h ALA 90 N 1.22 1.04 -0.41 6.62 0.00 -1.04 -2.19 119.26 124.50 2ooc h ALA 90 Ca -0.01 -0.26 -0.10 0.00 0.00 0.00 0.00 54.91 54.54 2ooc h ALA 90 Cb 1.33 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 18.88 2ooc h ALA 90 CO 0.10 0.61 -0.14 1.25 0.00 0.00 0.00 179.25 181.08 2ooc h LEU 91 N 0.89 0.83 -0.52 0.00 5.85 -0.65 -1.93 115.31 119.78 2ooc h LEU 91 Ca 0.18 -0.38 0.07 0.00 0.84 0.00 0.00 57.88 58.59 2ooc h LEU 91 Cb 0.42 -0.23 -0.06 0.00 0.37 0.00 0.00 40.66 41.16 2ooc h LEU 91 CO 0.01 1.02 0.18 0.44 -0.34 0.00 0.00 178.44 179.75 2ooc h ASP 92 N 0.63 0.17 -0.42 1.25 3.32 -0.68 0.60 116.42 121.29 2ooc h ASP 92 Ca 0.10 0.07 -0.06 0.00 0.02 0.00 0.00 57.03 57.15 2ooc h ASP 92 Cb 0.68 0.06 -0.02 0.00 0.22 0.00 0.00 39.33 40.26 2ooc h ASP 92 CO 0.05 0.12 0.05 0.00 -1.72 0.00 0.00 179.24 177.73 2ooc h ALA 93 N 1.36 1.16 -0.27 3.45 0.00 -1.09 -0.05 119.26 123.83 2ooc h ALA 93 Ca 0.25 -0.24 -0.16 0.00 0.00 0.00 0.00 54.91 54.76 2ooc h ALA 93 Cb 0.29 -0.20 0.00 0.00 0.00 0.00 0.00 17.79 17.88 2ooc h ALA 93 CO -0.27 0.55 -0.47 0.00 0.00 0.00 0.00 179.25 179.07 2ooc h ALA 94 N 1.31 0.42 -0.46 0.00 0.00 -0.62 -2.45 119.26 117.46 2ooc h ALA 94 Ca 0.15 -0.48 -0.06 0.00 0.00 0.00 0.00 54.91 54.52 2ooc h ALA 94 Cb 0.38 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 18.08 2ooc h ALA 94 CO 0.01 0.57 0.04 -0.07 0.00 0.00 0.00 179.25 179.81 2ooc h LEU 95 N 0.54 0.70 -0.35 0.00 3.38 -0.61 -0.36 115.31 118.60 2ooc h LEU 95 Ca 0.02 -0.14 0.03 0.00 0.09 0.00 0.00 57.88 57.87 2ooc h LEU 95 Cb 1.07 -0.18 -0.03 0.00 0.09 0.00 0.00 40.66 41.61 2ooc h LEU 95 CO 0.11 0.74 0.17 0.25 0.09 0.00 0.00 178.44 179.80 2ooc h LEU 96 N 0.70 0.24 -0.28 1.67 5.85 -0.90 0.02 115.31 122.61 2ooc h LEU 96 Ca 0.15 0.02 -0.17 0.00 0.84 0.00 0.00 57.88 58.71 2ooc h LEU 96 Cb 0.37 -0.02 0.00 0.00 0.37 0.00 0.00 40.66 41.38 2ooc h LEU 96 CO 0.01 0.18 -0.50 0.44 -0.34 0.00 0.00 178.44 178.23 2ooc h ASP 97 N 0.35 0.93 -0.42 1.25 5.19 -1.04 -2.15 116.42 120.53 2ooc h ASP 97 Ca 0.15 -0.53 -0.03 0.00 -0.62 0.00 0.00 57.03 56.00 2ooc h ASP 97 Cb 0.07 -0.27 -0.02 0.00 0.18 0.00 0.00 39.33 39.29 2ooc h ASP 97 CO -0.11 1.28 0.14 0.40 -3.12 0.00 0.00 179.24 177.83 2ooc h ILE 98 N 0.61 1.22 -0.82 0.35 2.04 -0.90 -0.86 117.51 119.15 2ooc h ILE 98 Ca 0.02 -0.71 -0.04 0.00 1.00 0.00 0.00 64.86 65.13 2ooc h ILE 98 Cb 1.11 0.88 -0.04 0.00 -0.74 0.00 0.00 36.82 38.04 2ooc h ILE 98 CO 0.11 0.25 0.35 0.00 0.00 0.00 0.00 178.15 178.87 2ooc h ALA 99 N 0.99 1.08 -0.35 1.87 0.00 -0.98 -1.89 119.26 119.98 2ooc h ALA 99 Ca 0.14 -0.18 -0.10 0.00 0.00 0.00 0.00 54.91 54.76 2ooc h ALA 99 Cb 0.25 -0.32 -0.01 0.00 0.00 0.00 0.00 17.79 17.71 2ooc h ALA 99 CO -0.01 0.67 -0.21 0.00 0.00 0.00 0.00 179.25 179.70 2ooc h ALA 100 N 1.20 0.99 -0.42 0.00 0.00 -1.10 -1.19 119.26 118.73 2ooc h ALA 100 Ca 0.28 -0.35 -0.06 0.00 0.00 0.00 0.00 54.91 54.78 2ooc h ALA 100 Cb 0.18 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 17.81 2ooc h ALA 100 CO -0.03 0.60 0.03 -0.92 0.00 0.00 0.00 179.25 178.93 2ooc h TYR 101 N 0.59 0.77 -0.78 0.00 5.03 -0.88 -0.34 116.97 121.36 2ooc h TYR 101 Ca 0.09 -0.12 0.00 0.00 2.58 0.00 0.00 58.73 61.28 2ooc h TYR 101 Cb 0.68 -0.21 -0.04 0.00 1.55 0.00 0.00 36.73 38.71 2ooc h TYR 101 CO 0.03 0.76 0.49 0.00 -1.32 0.00 0.00 178.16 178.12 2ooc h ALA 102 N 0.91 0.99 -0.52 1.82 0.00 -1.18 -1.80 119.26 119.48 2ooc h ALA 102 Ca 0.12 -0.07 -0.01 0.00 0.00 0.00 0.00 54.91 54.95 2ooc h ALA 102 Cb 0.43 -0.31 -0.02 0.00 0.00 0.00 0.00 17.79 17.88 2ooc h ALA 102 CO 0.02 0.43 0.29 1.25 0.00 0.00 0.00 179.25 181.24 2ooc h HIS 103 N 1.06 0.71 -0.83 0.00 -0.00 -0.95 -2.45 115.15 112.69 2ooc h HIS 103 Ca 0.28 -0.02 0.01 0.00 -0.00 0.00 0.00 60.37 60.64 2ooc h HIS 103 Cb -0.08 -0.23 -0.04 0.00 -0.00 0.00 0.00 27.41 27.06 2ooc h HIS 103 CO -0.01 0.52 0.54 1.49 -0.00 0.00 0.00 177.93 180.47 2ooc h GLU 104 N 0.70 1.10 -0.58 5.26 4.57 -0.79 -0.19 114.58 124.64 2ooc h GLU 104 Ca 0.18 -0.07 0.00 0.00 -1.18 0.00 0.00 59.36 58.30 2ooc h GLU 104 Cb 0.04 -0.25 -0.03 0.00 -0.16 0.00 0.00 28.75 28.36 2ooc h GLU 104 CO -0.03 0.74 0.38 1.96 -1.18 0.00 0.00 179.01 180.87 2ooc h GLN 105 N 1.13 0.78 -0.61 1.92 1.08 -0.97 -0.24 115.11 118.20 2ooc h GLN 105 Ca 0.30 -0.05 -0.10 0.00 -1.45 0.00 0.00 58.65 57.35 2ooc h GLN 105 Cb -0.12 -0.17 -0.02 0.00 -0.05 0.00 0.00 27.48 27.12 2ooc h GLN 105 CO -0.06 0.53 0.00 0.00 -0.95 0.00 0.00 178.83 178.34 2ooc h ALA 106 N 1.20 0.85 -0.59 3.87 0.00 -0.93 -1.31 119.26 122.35 2ooc h ALA 106 Ca 0.21 -0.31 -0.08 0.00 0.00 0.00 0.00 54.91 54.73 2ooc h ALA 106 Cb -0.07 -0.23 -0.02 0.00 0.00 0.00 0.00 17.79 17.47 2ooc h ALA 106 CO -0.04 0.67 0.05 -0.07 0.00 0.00 0.00 179.25 179.86 2ooc h LEU 107 N 0.98 0.96 -0.19 0.00 3.38 -0.70 -2.04 115.31 117.69 2ooc h LEU 107 Ca 0.17 -0.24 -0.01 0.00 0.09 0.00 0.00 57.88 57.90 2ooc h LEU 107 Cb 0.56 -0.25 -0.01 0.00 0.09 0.00 0.00 40.66 41.04 2ooc h LEU 107 CO 0.03 0.98 0.08 0.03 0.09 0.00 0.00 178.44 179.66 2ooc h ARG 108 N 0.92 0.28 -0.22 1.13 3.08 -0.69 -1.07 114.38 117.82 2ooc h ARG 108 Ca 0.18 -0.05 0.03 0.00 0.07 0.00 0.00 59.98 60.21 2ooc h ARG 108 Cb 0.47 -0.05 -0.01 0.00 0.08 0.00 0.00 29.97 30.46 2ooc h ARG 108 CO 0.02 0.33 0.15 0.66 -1.07 0.00 0.00 179.97 180.06 2ooc h SER 109 N 0.16 0.15 -0.03 7.04 4.64 -0.98 -2.68 113.55 121.86 2ooc h SER 109 Ca 0.06 -0.00 -0.12 0.00 -0.47 0.00 0.00 61.79 61.26 2ooc h SER 109 Cb 0.16 -0.04 0.01 0.00 -0.31 0.00 0.00 62.40 62.22 2ooc h SER 109 CO -0.01 0.11 -0.44 0.25 -0.87 0.00 0.00 176.83 175.87 2ooc h LEU 110 N 0.18 0.44 -1.92 5.97 5.85 -0.86 -3.51 115.31 121.45 2ooc h LEU 110 Ca 0.09 -0.72 0.00 0.00 0.84 0.00 0.00 57.88 58.09 2ooc h LEU 110 Cb 0.15 -0.13 0.00 0.00 0.37 0.00 0.00 40.66 41.05 2ooc h LEU 110 CO -0.02 1.10 0.00 0.29 -0.34 0.00 0.00 178.44 179.47