#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3cw3 s LYS 2 N 0.00 0.58 -0.05 1.61 2.20 -0.21 -4.70 119.74 119.16 3cw3 s LYS 2 Ca 0.00 1.05 0.02 0.00 -0.36 0.00 0.00 55.97 56.69 3cw3 s LYS 2 Cb 0.00 0.08 0.01 0.00 -1.51 0.00 0.00 37.83 36.41 3cw3 s LYS 2 CO 0.00 -0.15 -0.11 0.54 -0.36 0.00 0.00 175.35 175.27 3cw3 s VAL 3 N 1.56 1.01 0.02 4.02 0.11 -0.80 -1.01 120.40 125.31 3cw3 s VAL 3 Ca -0.10 -0.43 0.06 0.00 -2.93 0.00 0.00 61.98 58.58 3cw3 s VAL 3 Cb -0.06 -0.92 -0.03 0.00 -1.53 0.00 0.00 36.38 33.83 3cw3 s VAL 3 CO -0.17 0.32 -0.16 0.68 -3.33 0.00 0.00 175.10 172.44 3cw3 s VAL 4 N 0.54 2.94 -0.18 2.04 -7.23 -0.29 -0.66 120.40 117.56 3cw3 s VAL 4 Ca -0.11 -1.07 0.01 0.00 -1.81 0.00 0.00 61.98 59.01 3cw3 s VAL 4 Cb -0.14 -2.23 0.02 0.00 0.56 0.00 0.00 36.38 34.59 3cw3 s VAL 4 CO 0.02 0.38 -0.17 -0.63 -0.31 0.00 0.00 175.10 174.39 3cw3 s ILE 5 N -0.91 1.91 -0.49 -0.62 1.01 0.07 -0.52 121.20 121.65 3cw3 s ILE 5 Ca 0.15 -0.91 -0.20 0.00 0.00 0.00 0.00 60.65 59.69 3cw3 s ILE 5 Cb -0.11 -1.77 0.05 0.00 0.01 0.00 0.00 42.46 40.64 3cw3 s ILE 5 CO 0.05 0.46 0.63 -0.31 0.00 0.00 0.00 174.94 175.77 3cw3 s TYR 6 N 1.34 3.05 0.11 3.97 1.51 -0.35 -0.55 117.35 126.43 3cw3 s TYR 6 Ca 0.04 -0.39 -0.16 0.00 -1.01 0.00 0.00 57.07 55.55 3cw3 s TYR 6 Cb -0.14 -3.47 -0.04 0.00 -0.11 0.00 0.00 41.96 38.21 3cw3 s TYR 6 CO -0.12 -0.99 1.57 0.77 -1.11 0.00 0.00 175.55 175.68 3cw3 h SER 7 N 8.96 0.59 -2.28 2.29 0.02 -1.87 -2.55 113.55 118.71 3cw3 h SER 7 Ca -0.27 -0.29 -0.63 0.00 -0.84 0.00 0.00 61.79 59.77 3cw3 h SER 7 Cb 1.10 -0.16 -0.40 0.00 0.14 0.00 0.00 62.40 63.07 3cw3 h SER 7 CO 0.94 0.73 -0.41 -1.84 -1.14 0.00 0.00 176.83 175.11 3cw3 n GLU 8 N -4.53 2.96 -1.99 3.45 0.28 -1.26 -4.13 120.64 115.42 3cw3 n GLU 8 Ca -0.01 -4.70 -0.43 0.00 -0.16 0.00 0.00 57.16 51.86 3cw3 n GLU 8 Cb 0.25 -2.29 -0.03 0.00 1.43 0.00 0.00 31.44 30.81 3cw3 n GLU 8 CO 0.00 0.00 0.00 -1.25 -0.16 0.00 0.00 177.13 175.72 3cw3 s PRO 9 N -2.76 3.67 0.00 3.44 0.04 -1.25 -4.92 135.00 133.22 3cw3 s PRO 9 Ca 0.41 1.77 0.00 0.00 0.04 0.00 0.00 61.00 63.21 3cw3 s PRO 9 Cb 0.16 -4.12 0.00 0.00 0.04 0.00 0.00 34.50 30.59 3cw3 s PRO 9 CO -0.02 -1.45 0.00 0.39 0.04 0.00 0.00 177.00 175.95 3cw3 n GLU 13 N 7.91 0.00 -1.86 4.56 1.02 -1.26 -5.14 120.64 125.88 3cw3 n GLU 13 Ca 0.21 0.00 -0.35 0.00 -0.02 0.00 0.00 57.16 57.00 3cw3 n GLU 13 Cb 0.45 0.00 0.05 0.00 -0.02 0.00 0.00 31.44 31.91 3cw3 n GLU 13 CO 0.00 0.00 0.00 0.15 1.18 0.00 0.00 177.13 178.46 3cw3 s LYS 14 N -0.42 2.80 0.14 3.49 1.02 -1.26 -5.05 119.74 120.47 3cw3 s LYS 14 Ca 0.00 1.65 -0.19 0.00 0.02 0.00 0.00 55.97 57.45 3cw3 s LYS 14 Cb 0.00 -1.93 0.05 0.00 -0.52 0.00 0.00 37.83 35.43 3cw3 s LYS 14 CO 0.00 -1.30 0.49 0.00 -0.92 0.00 0.00 175.35 173.62 3cw3 s ILE 16 N -3.78 5.13 -0.36 0.00 1.01 0.29 -4.88 121.20 118.60 3cw3 s ILE 16 Ca 0.02 0.64 -0.16 0.00 0.00 0.00 0.00 60.65 61.15 3cw3 s ILE 16 Cb 0.01 -3.76 -0.00 0.00 0.01 0.00 0.00 42.46 38.72 3cw3 s ILE 16 CO -0.12 0.11 0.40 -1.61 0.00 0.00 0.00 174.94 173.72 3cw3 s GLU 17 N 2.16 3.46 -0.27 2.79 2.02 -1.26 -0.75 118.70 126.84 3cw3 s GLU 17 Ca 0.17 -0.46 -0.09 0.00 0.02 0.00 0.00 54.97 54.60 3cw3 s GLU 17 Cb -0.16 -3.85 -0.03 0.00 0.10 0.00 0.00 34.13 30.19 3cw3 s GLU 17 CO 0.10 -0.62 0.14 0.08 0.02 0.00 0.00 175.26 174.97 3cw3 s VAL 18 N 2.10 4.80 -1.21 2.63 1.01 0.16 -4.94 120.40 124.96 3cw3 s VAL 18 Ca 0.13 -0.06 0.10 0.00 0.00 0.00 0.00 61.98 62.14 3cw3 s VAL 18 Cb -0.16 -3.30 0.09 0.00 0.00 0.00 0.00 36.38 33.00 3cw3 s VAL 18 CO 0.12 0.25 0.83 0.49 0.00 0.00 0.00 175.10 176.80 3cw3 n PHE 19 N 5.00 0.02 -3.84 5.22 3.72 -1.26 -1.90 117.46 124.42 3cw3 n PHE 19 Ca -0.15 -0.02 -0.08 0.00 -0.05 0.00 0.00 57.45 57.14 3cw3 n PHE 19 Cb 0.51 -0.00 0.01 0.00 -0.94 0.00 0.00 39.48 39.06 3cw3 n PHE 19 CO 0.00 0.00 0.00 -1.54 -0.05 0.00 0.00 176.76 175.17 3cw3 s SER 20 N -0.83 -0.05 0.35 4.37 1.04 -1.26 -4.79 113.70 112.54 3cw3 s SER 20 Ca 0.12 -0.98 -0.29 0.00 0.48 0.00 0.00 55.95 55.28 3cw3 s SER 20 Cb 0.08 0.80 -0.11 0.00 0.10 0.00 0.00 66.02 66.89 3cw3 s SER 20 CO 0.12 -1.55 1.50 0.47 0.98 0.00 0.00 173.24 174.76 3cw3 n ASP 21 N -1.08 3.72 -3.83 7.02 8.00 -1.26 -4.71 116.55 124.41 3cw3 n ASP 21 Ca -0.06 1.21 -0.29 0.00 0.71 0.00 0.00 54.79 56.35 3cw3 n ASP 21 Cb 0.60 -1.60 -0.16 0.00 -0.02 0.00 0.00 41.12 39.94 3cw3 n ASP 21 CO 0.00 0.00 0.00 -0.63 -0.39 0.00 0.00 177.20 176.18 3cw3 s ILE 22 N -0.82 1.12 -0.21 0.53 -1.09 -0.10 -4.99 121.20 115.64 3cw3 s ILE 22 Ca 0.56 -1.18 0.28 0.00 -2.23 0.00 0.00 60.65 58.08 3cw3 s ILE 22 Cb -0.49 -1.62 0.31 0.00 -1.58 0.00 0.00 42.46 39.08 3cw3 s ILE 22 CO 0.60 -0.34 1.84 1.56 -1.23 0.00 0.00 174.94 177.37 3cw3 h GLN 23 N 8.05 0.00 -1.83 2.79 4.20 -1.91 -0.46 115.11 125.94 3cw3 h GLN 23 Ca -0.15 0.00 -0.17 0.00 0.06 0.00 0.00 58.65 58.38 3cw3 h GLN 23 Cb 1.06 0.00 -0.29 0.00 0.30 0.00 0.00 27.48 28.55 3cw3 h GLN 23 CO 0.42 0.00 -0.51 0.34 -0.67 0.00 0.00 178.83 178.41 3cw3 s ASP 24 N -4.85 0.38 0.00 1.46 -1.08 -1.25 0.55 116.67 111.87 3cw3 s ASP 24 Ca 0.03 -0.06 0.13 0.00 -0.52 0.00 0.00 52.55 52.12 3cw3 s ASP 24 Cb 0.09 1.08 0.29 0.00 -1.46 0.00 0.00 42.92 42.93 3cw3 s ASP 24 CO 0.45 -0.33 1.20 0.00 0.52 0.00 0.00 175.17 177.02 3cw3 h SER 26 N 2.41 0.00 0.87 0.00 4.64 -1.51 -1.24 113.55 118.71 3cw3 h SER 26 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 3cw3 h SER 26 Cb 0.71 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.80 3cw3 h SER 26 CO 0.00 0.01 -0.16 -1.54 -0.87 0.00 0.00 176.83 174.27 3cw3 n SER 27 N -3.26 0.19 -4.67 4.97 3.41 -1.26 -4.83 113.62 108.17 3cw3 n SER 27 Ca -0.03 0.28 -0.42 0.00 -0.26 0.00 0.00 58.87 58.44 3cw3 n SER 27 Cb 0.10 -0.28 -0.03 0.00 -0.26 0.00 0.00 64.21 63.75 3cw3 n SER 27 CO 0.00 0.00 0.00 0.26 -0.16 0.00 0.00 175.04 175.14 3cw3 s TRP 28 N -3.01 2.38 -0.44 7.33 0.52 -0.47 -4.98 118.94 120.28 3cw3 s TRP 28 Ca 0.13 0.50 -0.17 0.00 0.02 0.00 0.00 56.10 56.58 3cw3 s TRP 28 Cb 0.18 -3.79 0.03 0.00 -1.15 0.00 0.00 33.47 28.75 3cw3 s TRP 28 CO 0.59 -3.13 0.45 0.45 0.02 0.00 0.00 176.95 175.32 3cw3 s SER 29 N 2.66 6.19 0.00 2.95 0.15 -1.26 -4.81 113.70 119.57 3cw3 s SER 29 Ca 0.68 -0.80 0.00 0.00 0.70 0.00 0.00 55.95 56.53 3cw3 s SER 29 Cb -0.31 -2.22 0.00 0.00 -1.71 0.00 0.00 66.02 61.77 3cw3 s SER 29 CO 0.26 -0.62 0.00 0.18 1.20 0.00 0.00 173.24 174.26 3cw3 n LEU 30 N 5.59 0.00 -4.01 3.45 4.77 -1.26 -5.08 117.00 120.46 3cw3 n LEU 30 Ca -0.08 0.00 -0.10 0.00 -0.03 0.00 0.00 56.01 55.80 3cw3 n LEU 30 Cb 0.47 0.00 -0.07 0.00 -2.33 0.00 0.00 43.42 41.49 3cw3 n LEU 30 CO 0.47 0.00 0.02 -0.44 -1.33 0.00 0.00 177.39 176.11 3cw3 s SER 31 N -0.71 0.00 0.49 -1.43 0.01 -1.26 -4.85 113.70 105.96 3cw3 s SER 31 Ca 0.00 -0.98 0.19 0.00 1.31 0.00 0.00 55.95 56.47 3cw3 s SER 31 Cb 0.00 0.49 1.23 0.00 0.21 0.00 0.00 66.02 67.94 3cw3 s SER 31 CO 0.00 -0.98 2.07 -0.65 0.41 0.00 0.00 173.24 174.09 3cw3 h PRO 32 N 2.44 0.00 -3.93 12.44 0.11 -1.84 0.11 132.00 141.33 3cw3 h PRO 32 Ca -0.30 0.00 -0.49 0.00 0.11 0.00 0.00 66.00 65.32 3cw3 h PRO 32 Cb 1.24 0.00 -0.38 0.00 0.11 0.00 0.00 31.00 31.97 3cw3 h PRO 32 CO 0.44 0.11 -0.78 0.08 -0.21 0.00 0.00 178.00 177.64 3cw3 s VAL 33 N -4.67 0.71 0.16 3.15 1.01 -1.26 -4.12 120.40 115.38 3cw3 s VAL 33 Ca -0.04 -0.17 0.07 0.00 0.00 0.00 0.00 61.98 61.84 3cw3 s VAL 33 Cb 0.16 -0.85 -0.04 0.00 0.00 0.00 0.00 36.38 35.65 3cw3 s VAL 33 CO 0.66 0.25 -0.15 0.27 0.00 0.00 0.00 175.10 176.13 3cw3 s ILE 34 N 1.83 1.55 -0.25 2.22 -4.36 -0.30 -4.50 121.20 117.39 3cw3 s ILE 34 Ca 0.04 -1.97 -0.05 0.00 -0.26 0.00 0.00 60.65 58.41 3cw3 s ILE 34 Cb -0.13 -1.81 -0.00 0.00 1.25 0.00 0.00 42.46 41.77 3cw3 s ILE 34 CO -0.07 -0.50 0.01 -0.22 0.24 0.00 0.00 174.94 174.41 3cw3 s LEU 35 N -2.87 3.35 -0.28 0.37 2.96 -0.96 0.06 118.68 121.30 3cw3 s LEU 35 Ca 0.16 -0.54 -0.12 0.00 -0.22 0.00 0.00 54.13 53.42 3cw3 s LEU 35 Cb -0.03 -1.81 -0.05 0.00 0.50 0.00 0.00 46.19 44.81 3cw3 s LEU 35 CO 0.05 -0.10 0.22 -0.63 -1.32 0.00 0.00 176.35 174.57 3cw3 s ILE 36 N 1.49 5.29 -0.33 6.68 -1.09 0.19 -1.21 121.20 132.21 3cw3 s ILE 36 Ca 0.04 0.19 0.02 0.00 -2.23 0.00 0.00 60.65 58.67 3cw3 s ILE 36 Cb -0.16 -3.57 0.09 0.00 -1.58 0.00 0.00 42.46 37.24 3cw3 s ILE 36 CO -0.00 0.22 0.03 -0.75 -1.23 0.00 0.00 174.94 173.20 3cw3 s LYS 37 N 1.80 1.83 -0.50 2.79 2.20 0.32 -0.75 119.74 127.43 3cw3 s LYS 37 Ca 0.08 -1.69 -0.28 0.00 -0.36 0.00 0.00 55.97 53.72 3cw3 s LYS 37 Cb -0.16 -3.19 0.03 0.00 -1.51 0.00 0.00 37.83 32.99 3cw3 s LYS 37 CO 0.11 -0.85 1.12 0.08 -0.36 0.00 0.00 175.35 175.45 3cw3 s VAL 38 N 1.02 4.20 0.08 4.02 1.01 0.31 -1.13 120.40 129.91 3cw3 s VAL 38 Ca 0.04 1.06 -0.13 0.00 0.00 0.00 0.00 61.98 62.95 3cw3 s VAL 38 Cb -0.20 -4.61 -0.24 0.00 0.00 0.00 0.00 36.38 31.33 3cw3 s VAL 38 CO -0.06 -1.07 1.19 0.58 0.00 0.00 0.00 175.10 175.74 3cw3 h VAL 39 N 6.20 1.28 -2.16 2.92 2.07 -1.35 -1.30 116.25 123.91 3cw3 h VAL 39 Ca -0.24 -2.29 -0.01 0.00 0.82 0.00 0.00 66.70 64.99 3cw3 h VAL 39 Cb 1.06 2.42 -0.18 0.00 -1.52 0.00 0.00 31.29 33.08 3cw3 h VAL 39 CO 1.13 0.70 0.29 0.00 0.02 0.00 0.00 177.57 179.71 3cw3 s ARG 40 N -3.27 0.99 0.74 1.57 1.70 -1.07 -4.87 118.95 114.74 3cw3 s ARG 40 Ca -0.10 0.03 0.00 0.00 -0.47 0.00 0.00 55.73 55.19 3cw3 s ARG 40 Cb 0.07 0.46 0.00 0.00 -0.57 0.00 0.00 34.95 34.91 3cw3 s ARG 40 CO 0.92 -0.35 0.00 0.41 -1.08 0.00 0.00 175.30 175.20 3cw3 n GLY 41 N 0.48 -1.84 3.15 3.88 0.00 -1.26 -1.05 105.19 108.55 3cw3 n GLY 41 Ca -0.16 -1.68 -0.20 0.00 0.00 0.00 0.00 46.02 43.98 3cw3 n GLY 41 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3cw3 s TRP 43 N -0.87 0.74 -0.05 0.00 0.52 0.19 -1.51 118.94 117.96 3cw3 s TRP 43 Ca 0.02 -1.09 0.00 0.00 0.02 0.00 0.00 56.10 55.04 3cw3 s TRP 43 Cb -0.08 -0.34 0.02 0.00 -1.15 0.00 0.00 33.47 31.92 3cw3 s TRP 43 CO 0.01 -0.60 -0.02 0.42 0.02 0.00 0.00 176.95 176.78 3cw3 s ILE 44 N -4.03 0.40 -0.21 2.03 1.01 -0.67 0.10 121.20 119.83 3cw3 s ILE 44 Ca 0.23 0.00 -0.12 0.00 0.00 0.00 0.00 60.65 60.77 3cw3 s ILE 44 Cb 0.06 -0.48 -0.05 0.00 0.01 0.00 0.00 42.46 42.00 3cw3 s ILE 44 CO 0.02 0.21 0.21 -0.76 0.00 0.00 0.00 174.94 174.63 3cw3 s LEU 45 N 1.24 4.18 0.04 2.97 1.43 -0.11 -1.04 118.68 127.39 3cw3 s LEU 45 Ca -0.06 0.28 0.05 0.00 -1.03 0.00 0.00 54.13 53.37 3cw3 s LEU 45 Cb -0.14 -2.21 -0.04 0.00 0.03 0.00 0.00 46.19 43.84 3cw3 s LEU 45 CO -0.02 0.09 -0.08 -0.31 0.23 0.00 0.00 176.35 176.26 3cw3 s TYR 46 N 0.73 2.82 0.29 0.29 1.51 0.25 -0.33 117.35 122.91 3cw3 s TYR 46 Ca 0.11 -0.09 0.05 0.00 -1.01 0.00 0.00 57.07 56.13 3cw3 s TYR 46 Cb -0.13 -1.54 0.43 0.00 -0.11 0.00 0.00 41.96 40.61 3cw3 s TYR 46 CO 0.03 0.38 1.69 1.49 -1.11 0.00 0.00 175.55 178.03 3cw3 h GLU 47 N 4.19 0.29 -5.89 -0.62 4.81 -1.17 0.26 114.58 116.45 3cw3 h GLU 47 Ca -0.48 -0.14 -0.55 0.00 -0.13 0.00 0.00 59.36 58.06 3cw3 h GLU 47 Cb 1.17 -0.00 -0.14 0.00 0.63 0.00 0.00 28.75 30.40 3cw3 h GLU 47 CO 0.53 0.65 -0.73 -0.65 -0.73 0.00 0.00 179.01 178.08 3cw3 s GLN 48 N -4.19 1.59 0.93 1.92 -0.21 -0.76 -2.90 119.66 116.03 3cw3 s GLN 48 Ca -0.05 -1.75 -0.10 0.00 0.02 0.00 0.00 55.36 53.48 3cw3 s GLN 48 Cb 0.13 -1.49 0.15 0.00 1.00 0.00 0.00 33.01 32.80 3cw3 s GLN 48 CO 0.78 0.22 1.12 -2.14 -2.12 0.00 0.00 175.29 173.15 3cw3 s PRO 49 N -3.59 0.93 -1.60 2.91 0.02 -1.23 -3.31 135.00 129.13 3cw3 s PRO 49 Ca 0.28 1.40 -0.01 0.00 0.02 0.00 0.00 61.00 62.69 3cw3 s PRO 49 Cb -0.01 -1.73 0.00 0.00 0.02 0.00 0.00 34.50 32.78 3cw3 s PRO 49 CO 0.13 -2.64 0.18 0.09 -0.33 0.00 0.00 177.00 174.42 3cw3 n ASN 50 N -4.23 -5.66 -3.61 2.53 3.02 0.19 -3.41 115.26 104.09 3cw3 n ASN 50 Ca 0.10 -0.09 -0.21 0.00 -0.03 0.00 0.00 54.58 54.35 3cw3 n ASN 50 Cb 0.53 -4.63 0.05 0.00 -0.61 0.00 0.00 39.78 35.11 3cw3 n ASN 50 CO 0.00 0.00 0.00 0.49 -2.62 0.00 0.00 177.26 175.13 3cw3 n PHE 51 N -4.15 -2.01 -4.46 3.10 3.01 -1.23 -5.01 117.46 106.70 3cw3 n PHE 51 Ca -0.19 0.81 -0.22 0.00 1.01 0.00 0.00 57.45 58.85 3cw3 n PHE 51 Cb 0.66 -4.33 -0.11 0.00 -0.01 0.00 0.00 39.48 35.69 3cw3 n PHE 51 CO 0.00 0.00 0.00 -1.21 1.01 0.00 0.00 176.76 176.56 3cw3 s GLU 52 N -5.70 1.65 1.25 -1.08 0.41 -1.21 -5.04 118.70 108.98 3cw3 s GLU 52 Ca 0.12 -1.90 0.00 0.00 -0.41 0.00 0.00 54.97 52.78 3cw3 s GLU 52 Cb -0.03 -1.03 0.00 0.00 -1.78 0.00 0.00 34.13 31.29 3cw3 s GLU 52 CO 0.80 -0.11 0.00 0.41 -0.49 0.00 0.00 175.26 175.87 3cw3 n GLY 53 N -0.69 -1.84 3.70 -1.39 0.00 -1.26 -1.83 105.19 101.88 3cw3 n GLY 53 Ca -0.04 -1.46 -0.33 0.00 0.00 0.00 0.00 46.02 44.20 3cw3 n GLY 53 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3cw3 s HIS 54 N 0.00 1.87 0.04 1.61 3.76 -1.26 -4.70 115.29 116.61 3cw3 s HIS 54 Ca 0.00 1.68 -0.01 0.00 -0.15 0.00 0.00 55.06 56.59 3cw3 s HIS 54 Cb 0.00 -3.40 -0.03 0.00 1.11 0.00 0.00 32.58 30.26 3cw3 s HIS 54 CO 0.00 -2.69 -0.03 -1.54 -0.85 0.00 0.00 174.74 169.63 3cw3 s SER 55 N -2.38 0.39 -0.24 1.40 1.04 -1.26 -1.08 113.70 111.57 3cw3 s SER 55 Ca 0.70 -0.80 -0.01 0.00 0.48 0.00 0.00 55.95 56.32 3cw3 s SER 55 Cb -0.26 0.16 0.07 0.00 0.10 0.00 0.00 66.02 66.09 3cw3 s SER 55 CO 0.52 -0.48 0.01 -0.63 0.98 0.00 0.00 173.24 173.63 3cw3 s ILE 56 N -2.96 1.09 0.31 -1.02 1.01 0.55 -4.96 121.20 115.22 3cw3 s ILE 56 Ca -0.02 -1.05 -0.27 0.00 0.00 0.00 0.00 60.65 59.31 3cw3 s ILE 56 Cb 0.01 -1.53 -0.09 0.00 0.01 0.00 0.00 42.46 40.85 3cw3 s ILE 56 CO -0.06 -0.25 1.01 -2.16 0.00 0.00 0.00 174.94 173.47 3cw3 s PRO 57 N 1.58 4.55 0.00 2.79 0.04 -1.26 -0.93 135.00 141.77 3cw3 s PRO 57 Ca -0.01 1.52 0.01 0.00 0.04 0.00 0.00 61.00 62.56 3cw3 s PRO 57 Cb -0.18 -2.93 -0.00 0.00 0.04 0.00 0.00 34.50 31.43 3cw3 s PRO 57 CO -0.10 0.21 -0.02 -0.51 0.04 0.00 0.00 177.00 176.62 3cw3 s LEU 58 N -1.86 2.01 0.47 -3.56 1.43 0.12 -4.96 118.68 112.32 3cw3 s LEU 58 Ca 0.49 -0.05 0.03 0.00 -1.03 0.00 0.00 54.13 53.56 3cw3 s LEU 58 Cb -0.24 -0.08 -0.02 0.00 0.03 0.00 0.00 46.19 45.88 3cw3 s LEU 58 CO 0.31 0.01 0.04 -1.61 0.23 0.00 0.00 176.35 175.32 3cw3 s GLU 59 N -0.11 2.08 0.03 1.70 2.02 -1.26 -0.64 118.70 122.53 3cw3 s GLU 59 Ca -0.00 -2.29 -0.38 0.00 0.02 0.00 0.00 54.97 52.31 3cw3 s GLU 59 Cb -0.01 -1.24 -0.18 0.00 0.10 0.00 0.00 34.13 32.79 3cw3 s GLU 59 CO -0.00 -0.36 1.22 -1.91 0.02 0.00 0.00 175.26 174.23 3cw3 n GLU 60 N -1.11 0.59 -0.54 1.61 2.13 -1.23 -4.68 120.64 117.41 3cw3 n GLU 60 Ca -0.13 0.21 0.00 0.00 0.66 0.00 0.00 57.16 57.90 3cw3 n GLU 60 Cb 0.66 -1.79 0.00 0.00 0.27 0.00 0.00 31.44 30.59 3cw3 n GLU 60 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 3cw3 n GLY 61 N 2.07 0.53 3.45 8.31 0.00 -0.49 -4.96 105.19 114.10 3cw3 n GLY 61 Ca 0.19 -1.86 -0.32 0.00 0.00 0.00 0.00 46.02 44.03 3cw3 n GLY 61 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3cw3 s GLU 62 N -1.29 2.39 -0.04 1.61 2.02 -1.26 -0.53 118.70 121.59 3cw3 s GLU 62 Ca 0.00 -0.77 -0.02 0.00 0.02 0.00 0.00 54.97 54.21 3cw3 s GLU 62 Cb 0.00 -2.30 0.03 0.00 0.10 0.00 0.00 34.13 31.96 3cw3 s GLU 62 CO 0.00 0.60 0.04 -1.17 0.02 0.00 0.00 175.26 174.76 3cw3 s LEU 63 N -0.80 0.37 -0.59 1.80 2.96 0.07 -4.99 118.68 117.50 3cw3 s LEU 63 Ca 0.12 0.04 -0.25 0.00 -0.22 0.00 0.00 54.13 53.82 3cw3 s LEU 63 Cb -0.10 -0.20 0.04 0.00 0.50 0.00 0.00 46.19 46.43 3cw3 s LEU 63 CO 0.01 -0.22 1.01 -0.70 -1.32 0.00 0.00 176.35 175.13 3cw3 s GLU 64 N 1.97 3.31 0.09 1.98 2.12 -1.26 -0.64 118.70 126.27 3cw3 s GLU 64 Ca 0.03 -0.28 -0.17 0.00 0.36 0.00 0.00 54.97 54.92 3cw3 s GLU 64 Cb -0.12 -4.08 -0.07 0.00 0.26 0.00 0.00 34.13 30.12 3cw3 s GLU 64 CO -0.03 -1.62 0.53 -1.17 -0.54 0.00 0.00 175.26 172.43 3cw3 s LEU 65 N 4.26 4.45 0.21 2.70 0.20 0.11 -4.91 118.68 125.69 3cw3 s LEU 65 Ca 0.31 1.14 -0.22 0.00 0.69 0.00 0.00 54.13 56.06 3cw3 s LEU 65 Cb -0.12 -2.98 0.07 0.00 -0.43 0.00 0.00 46.19 42.73 3cw3 s LEU 65 CO 0.18 0.22 0.99 -0.94 -0.29 0.00 0.00 176.35 176.51 3cw3 s SER 66 N -1.33 -0.03 0.00 3.68 1.04 -1.26 -1.15 113.70 114.65 3cw3 s SER 66 Ca 0.31 -0.69 0.00 0.00 0.48 0.00 0.00 55.95 56.05 3cw3 s SER 66 Cb -0.17 0.55 0.00 0.00 0.10 0.00 0.00 66.02 66.49 3cw3 s SER 66 CO 0.18 -1.07 0.00 0.61 0.98 0.00 0.00 173.24 173.94 3cw3 n GLY 67 N -0.63 -2.06 3.51 7.32 0.00 -1.25 -4.91 105.19 107.16 3cw3 n GLY 67 Ca -0.04 -1.67 -0.30 0.00 0.00 0.00 0.00 46.02 44.00 3cw3 n GLY 67 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3cw3 s LEU 68 N 0.00 2.80 0.74 0.99 1.43 -1.26 -4.81 118.68 118.57 3cw3 s LEU 68 Ca 0.00 -0.44 -0.15 0.00 -1.03 0.00 0.00 54.13 52.51 3cw3 s LEU 68 Cb 0.00 -1.63 0.04 0.00 0.03 0.00 0.00 46.19 44.63 3cw3 s LEU 68 CO 0.00 0.21 1.24 0.26 0.23 0.00 0.00 176.35 178.29 3cw3 s TRP 69 N -1.09 1.93 0.00 0.29 0.52 -1.26 -4.79 118.94 114.55 3cw3 s TRP 69 Ca 0.18 1.60 0.00 0.00 0.02 0.00 0.00 56.10 57.89 3cw3 s TRP 69 Cb -0.11 -3.56 0.00 0.00 -1.15 0.00 0.00 33.47 28.66 3cw3 s TRP 69 CO 0.09 -2.84 0.00 0.41 0.02 0.00 0.00 176.95 174.63 3cw3 n GLY 70 N 0.61 -1.63 3.30 0.98 0.00 -1.26 -4.89 105.19 102.30 3cw3 n GLY 70 Ca 0.14 -1.40 -0.32 0.00 0.00 0.00 0.00 46.02 44.45 3cw3 n GLY 70 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3cw3 s ILE 71 N 0.00 2.47 -0.62 -0.61 -1.09 -1.26 -5.05 121.20 115.04 3cw3 s ILE 71 Ca 0.00 -0.89 0.05 0.00 -2.23 0.00 0.00 60.65 57.58 3cw3 s ILE 71 Cb 0.00 -1.97 0.17 0.00 -1.58 0.00 0.00 42.46 39.08 3cw3 s ILE 71 CO 0.00 0.55 0.44 -0.70 -1.23 0.00 0.00 174.94 174.00 3cw3 s GLU 72 N 0.17 2.02 0.05 2.79 2.12 -1.26 -5.03 118.70 119.56 3cw3 s GLU 72 Ca -0.11 -2.97 -0.05 0.00 0.36 0.00 0.00 54.97 52.20 3cw3 s GLU 72 Cb -0.16 -2.87 0.05 0.00 0.26 0.00 0.00 34.13 31.40 3cw3 s GLU 72 CO 0.06 -1.30 0.39 -0.25 -0.54 0.00 0.00 175.26 173.61 3cw3 n ASP 73 N 2.27 -0.18 0.23 -1.70 10.43 -1.26 -1.11 116.55 125.23 3cw3 n ASP 73 Ca 0.21 0.44 0.18 0.00 2.57 0.00 0.00 54.79 58.19 3cw3 n ASP 73 Cb 0.38 -0.09 0.86 0.00 1.84 0.00 0.00 41.12 44.11 3cw3 n ASP 73 CO 0.00 0.00 0.00 0.40 -1.07 0.00 0.00 177.20 176.53 3cw3 h ILE 74 N 0.00 0.35 -0.00 0.53 2.04 -2.03 -3.00 117.51 115.41 3cw3 h ILE 74 Ca 0.08 0.00 0.00 0.00 1.00 0.00 0.00 64.86 65.94 3cw3 h ILE 74 Cb 0.14 0.82 0.00 0.00 -0.74 0.00 0.00 36.82 37.04 3cw3 h ILE 74 CO -0.24 0.00 0.00 0.18 0.00 0.00 0.00 178.15 178.09 3cw3 n LEU 75 N -3.60 1.67 0.02 1.44 4.77 -0.27 -4.82 117.00 116.22 3cw3 n LEU 75 Ca 0.01 -1.67 -0.05 0.00 -0.03 0.00 0.00 56.01 54.27 3cw3 n LEU 75 Cb 0.33 -0.00 0.16 0.00 -2.33 0.00 0.00 43.42 41.58 3cw3 n LEU 75 CO 0.25 0.42 0.64 -0.33 -1.33 0.00 0.00 177.39 177.03 3cw3 h GLU 76 N 0.01 0.46 -7.30 3.23 4.39 -1.49 -3.39 114.58 110.48 3cw3 h GLU 76 Ca 0.00 -0.22 -0.51 0.00 0.34 0.00 0.00 59.36 58.97 3cw3 h GLU 76 Cb 0.34 -0.00 0.13 0.00 -0.10 0.00 0.00 28.75 29.11 3cw3 h GLU 76 CO 0.00 0.77 0.33 1.03 -1.16 0.00 0.00 179.01 179.98 3cw3 s ARG 77 N -4.27 2.36 0.00 2.33 0.52 -1.26 -4.19 118.95 114.44 3cw3 s ARG 77 Ca -0.06 1.18 0.00 0.00 -0.52 0.00 0.00 55.73 56.32 3cw3 s ARG 77 Cb 0.13 -1.91 0.00 0.00 0.52 0.00 0.00 34.95 33.69 3cw3 s ARG 77 CO 0.80 -1.56 0.00 0.72 0.02 0.00 0.00 175.30 175.28 3cw3 n HIS 78 N -3.37 0.00 -3.99 -0.53 8.25 -1.26 -4.84 115.22 109.49 3cw3 n HIS 78 Ca 0.09 0.00 -0.12 0.00 -0.26 0.00 0.00 57.72 57.43 3cw3 n HIS 78 Cb 0.53 0.00 -0.02 0.00 1.12 0.00 0.00 29.99 31.62 3cw3 n HIS 78 CO 0.00 0.00 0.00 -1.83 0.64 0.00 0.00 176.34 175.15 3cw3 s GLU 79 N 0.00 1.98 0.02 -0.41 -1.05 -1.26 -5.13 118.70 112.85 3cw3 s GLU 79 Ca 0.00 -1.60 -0.30 0.00 -0.15 0.00 0.00 54.97 52.92 3cw3 s GLU 79 Cb 0.00 0.51 -0.04 0.00 -0.44 0.00 0.00 34.13 34.15 3cw3 s GLU 79 CO 0.00 -0.86 1.14 -2.00 0.95 0.00 0.00 175.26 174.49 3cw3 s GLU 80 N -2.92 4.45 -0.39 -4.83 2.56 -1.26 -4.68 118.70 111.62 3cw3 s GLU 80 Ca 0.25 1.66 -0.29 0.00 0.00 0.00 0.00 54.97 56.58 3cw3 s GLU 80 Cb -0.02 -3.42 0.02 0.00 2.00 0.00 0.00 34.13 32.71 3cw3 s GLU 80 CO 0.16 -0.24 1.22 0.00 -0.56 0.00 0.00 175.26 175.84 3cw3 s ALA 81 N 1.29 3.25 0.88 6.30 0.00 -1.26 -4.88 121.76 127.34 3cw3 s ALA 81 Ca 0.56 -0.20 -0.11 0.00 0.00 0.00 0.00 51.96 52.22 3cw3 s ALA 81 Cb -0.26 -3.83 0.12 0.00 0.00 0.00 0.00 23.12 19.15 3cw3 s ALA 81 CO 0.27 -2.02 1.10 -1.21 0.00 0.00 0.00 175.76 173.90 3cw3 s GLU 82 N 4.32 1.36 0.06 0.00 2.02 -1.26 -3.87 118.70 121.33 3cw3 s GLU 82 Ca 0.52 1.11 -0.00 0.00 0.02 0.00 0.00 54.97 56.62 3cw3 s GLU 82 Cb -0.12 -1.80 -0.04 0.00 0.10 0.00 0.00 34.13 32.28 3cw3 s GLU 82 CO 0.27 -2.25 -0.04 0.45 0.02 0.00 0.00 175.26 173.70 3cw3 s SER 83 N -3.16 0.65 0.46 -0.19 0.15 -1.26 -4.84 113.70 105.51 3cw3 s SER 83 Ca 0.64 -0.96 0.25 0.00 0.70 0.00 0.00 55.95 56.58 3cw3 s SER 83 Cb -0.19 0.16 0.64 0.00 -1.71 0.00 0.00 66.02 64.92 3cw3 s SER 83 CO 0.58 -0.54 1.72 0.44 1.20 0.00 0.00 173.24 176.63 3cw3 h ASP 84 N 3.23 0.00 -3.46 5.45 3.32 -1.97 -3.44 116.42 119.55 3cw3 h ASP 84 Ca -0.34 0.00 -0.53 0.00 0.02 0.00 0.00 57.03 56.18 3cw3 h ASP 84 Cb 1.15 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 40.68 3cw3 h ASP 84 CO 0.64 0.05 0.36 -0.54 -1.72 0.00 0.00 179.24 178.03 3cw3 s LYS 85 N -3.35 4.60 0.49 3.56 1.02 -1.26 -4.75 119.74 120.05 3cw3 s LYS 85 Ca 0.05 1.42 -0.22 0.00 0.02 0.00 0.00 55.97 57.24 3cw3 s LYS 85 Cb 0.07 -3.43 -0.09 0.00 -0.52 0.00 0.00 37.83 33.86 3cw3 s LYS 85 CO 0.64 0.05 0.94 -2.30 -0.92 0.00 0.00 175.35 173.76 3cw3 n PRO 86 N 3.51 1.13 -1.86 -1.68 -0.02 -1.26 -4.43 135.00 130.39 3cw3 n PRO 86 Ca 0.05 0.42 -0.42 0.00 -2.02 0.00 0.00 63.50 61.52 3cw3 n PRO 86 Cb 0.50 -2.04 -0.02 0.00 -0.02 0.00 0.00 33.50 31.92 3cw3 n PRO 86 CO 0.00 0.00 0.00 0.08 1.98 0.00 0.00 175.50 177.56 3cw3 s VAL 87 N -1.39 2.34 -0.15 -1.45 1.01 0.39 -4.84 120.40 116.31 3cw3 s VAL 87 Ca 0.67 0.26 -0.01 0.00 0.00 0.00 0.00 61.98 62.91 3cw3 s VAL 87 Cb -0.50 -3.17 -0.01 0.00 0.00 0.00 0.00 36.38 32.70 3cw3 s VAL 87 CO 0.54 0.03 -0.13 -0.69 0.00 0.00 0.00 175.10 174.85 3cw3 s VAL 88 N 0.60 2.98 -0.15 2.92 1.01 -1.26 -4.31 120.40 122.18 3cw3 s VAL 88 Ca 0.67 -0.67 -0.02 0.00 0.00 0.00 0.00 61.98 61.96 3cw3 s VAL 88 Cb -0.46 -2.27 -0.02 0.00 0.00 0.00 0.00 36.38 33.64 3cw3 s VAL 88 CO 0.39 0.51 -0.08 -0.63 0.00 0.00 0.00 175.10 175.28 3cw3 s ILE 89 N 0.64 3.42 0.00 2.22 1.01 -1.26 -4.89 121.20 122.34 3cw3 s ILE 89 Ca -0.07 -0.52 -0.19 0.00 0.00 0.00 0.00 60.65 59.88 3cw3 s ILE 89 Cb -0.15 -2.48 -0.30 0.00 0.01 0.00 0.00 42.46 39.53 3cw3 s ILE 89 CO 0.03 0.50 1.00 1.23 0.00 0.00 0.00 174.94 177.70 3cw3 h GLY 90 N 6.95 0.52 -3.46 6.18 0.00 -0.35 -2.66 103.07 110.24 3cw3 h GLY 90 Ca -0.30 -1.17 0.04 0.00 0.00 0.00 0.00 47.33 45.89 3cw3 h GLY 90 CO 0.59 1.03 0.36 -1.35 0.00 0.00 0.00 176.54 177.18 3cw3 s SER 91 N -7.18 -0.47 -0.11 0.19 1.04 -1.07 -0.28 113.70 105.81 3cw3 s SER 91 Ca -0.11 0.15 0.01 0.00 0.48 0.00 0.00 55.95 56.47 3cw3 s SER 91 Cb 0.03 0.47 0.02 0.00 0.10 0.00 0.00 66.02 66.64 3cw3 s SER 91 CO 0.88 -0.70 -0.12 -0.63 0.98 0.00 0.00 173.24 173.65 3cw3 s ILE 92 N -2.81 1.29 -0.20 -1.02 1.01 -0.18 -0.58 121.20 118.70 3cw3 s ILE 92 Ca 0.01 -0.49 -0.09 0.00 0.00 0.00 0.00 60.65 60.08 3cw3 s ILE 92 Cb -0.01 -1.23 -0.05 0.00 0.01 0.00 0.00 42.46 41.19 3cw3 s ILE 92 CO -0.06 0.41 0.11 -0.60 0.00 0.00 0.00 174.94 174.79 3cw3 s ARG 93 N 1.31 4.09 -0.53 2.79 6.06 -0.20 -0.92 118.95 131.54 3cw3 s ARG 93 Ca -0.01 -0.27 -0.21 0.00 -2.50 0.00 0.00 55.73 52.74 3cw3 s ARG 93 Cb -0.14 -3.36 0.06 0.00 0.06 0.00 0.00 34.95 31.58 3cw3 s ARG 93 CO -0.05 0.26 0.74 -1.58 -2.50 0.00 0.00 175.30 172.16 3cw3 s HIS 94 N 0.46 2.95 -0.44 5.12 5.65 -1.26 -1.67 115.29 126.10 3cw3 s HIS 94 Ca 0.06 -0.43 -0.28 0.00 0.25 0.00 0.00 55.06 54.66 3cw3 s HIS 94 Cb -0.12 -3.76 -0.00 0.00 -1.18 0.00 0.00 32.58 27.51 3cw3 s HIS 94 CO -0.00 -1.18 1.63 0.08 -0.65 0.00 0.00 174.74 174.61 3cw3 s VAL 95 N 3.07 3.64 0.00 0.89 1.01 -0.57 -4.88 120.40 123.57 3cw3 s VAL 95 Ca 0.19 0.60 0.00 0.00 0.00 0.00 0.00 61.98 62.77 3cw3 s VAL 95 Cb -0.18 -4.00 0.00 0.00 0.00 0.00 0.00 36.38 32.20 3cw3 s VAL 95 CO 0.13 -0.73 0.00 0.52 0.00 0.00 0.00 175.10 175.02