#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2h45 n PRO 2 N 0.00 0.03 -0.15 1.61 -0.04 -1.26 -4.15 135.00 131.05 2h45 n PRO 2 Ca 0.00 -0.02 0.03 0.00 -0.04 0.00 0.00 63.50 63.47 2h45 n PRO 2 Cb 0.00 -1.50 0.32 0.00 -0.04 0.00 0.00 33.50 32.28 2h45 n PRO 2 CO 0.00 0.00 0.00 -0.07 -0.04 0.00 0.00 175.50 175.39 2h45 h LEU 3 N 0.04 0.71 0.00 1.53 3.38 -2.08 -3.44 115.31 115.45 2h45 h LEU 3 Ca 0.00 -0.01 0.00 0.00 0.09 0.00 0.00 57.88 57.96 2h45 h LEU 3 Cb 0.50 -0.17 0.00 0.00 0.09 0.00 0.00 40.66 41.08 2h45 h LEU 3 CO 0.00 0.50 0.00 0.61 0.09 0.00 0.00 178.44 179.64 2h45 n GLY 4 N -1.44 3.30 5.78 0.83 0.00 -1.26 -5.05 105.19 107.35 2h45 n GLY 4 Ca 0.07 -1.70 0.00 0.00 0.00 0.00 0.00 46.02 44.39 2h45 n GLY 4 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 2h45 n SER 5 N 0.00 0.00 -3.42 1.61 7.64 -1.26 -4.81 113.62 113.38 2h45 n SER 5 Ca 0.00 0.00 -0.20 0.00 1.01 0.00 0.00 58.87 59.68 2h45 n SER 5 Cb 0.00 0.00 0.08 0.00 -1.01 0.00 0.00 64.21 63.28 2h45 n SER 5 CO 0.00 0.00 0.00 1.41 -3.01 0.00 0.00 175.04 173.44 2h45 n HIS 6 N 0.00 -2.43 -0.29 1.43 8.25 -1.26 -4.87 115.22 116.04 2h45 n HIS 6 Ca 0.00 0.94 0.12 0.00 -0.26 0.00 0.00 57.72 58.53 2h45 n HIS 6 Cb 0.00 -4.96 0.37 0.00 1.12 0.00 0.00 29.99 26.52 2h45 n HIS 6 CO 0.00 0.00 0.00 1.25 0.64 0.00 0.00 176.34 178.23 2h45 h LEU 7 N -2.20 0.68 0.00 2.41 6.46 -2.02 -3.38 115.31 117.26 2h45 h LEU 7 Ca -0.56 0.05 0.00 0.00 -0.12 0.00 0.00 57.88 57.25 2h45 h LEU 7 Cb 1.34 -0.08 0.00 0.00 -0.73 0.00 0.00 40.66 41.19 2h45 h LEU 7 CO 0.51 0.33 -0.10 0.55 -0.62 0.00 0.00 178.44 179.10 2h45 n VAL 8 N -4.59 0.00 -1.84 1.05 3.14 -1.26 -5.10 118.33 109.73 2h45 n VAL 8 Ca 0.19 0.00 -0.37 0.00 -2.96 0.00 0.00 64.34 61.19 2h45 n VAL 8 Cb 0.50 -0.18 0.04 0.00 -1.06 0.00 0.00 33.84 33.14 2h45 n VAL 8 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 2h45 s ALA 9 N -1.31 2.65 0.00 1.55 0.00 -1.26 -4.62 121.76 118.76 2h45 s ALA 9 Ca 0.00 1.22 0.00 0.00 0.00 0.00 0.00 51.96 53.18 2h45 s ALA 9 Cb 0.00 -3.53 0.00 0.00 0.00 0.00 0.00 23.12 19.59 2h45 s ALA 9 CO 0.00 -1.36 0.00 -2.37 0.00 0.00 0.00 175.76 172.03 2h45 n THR 10 N -1.35 0.00 0.00 0.00 5.66 -1.26 -4.74 114.28 112.59 2h45 n THR 10 Ca 0.12 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 61.12 2h45 n THR 10 Cb 0.47 0.00 0.00 0.00 -1.55 0.00 0.00 70.33 69.25 2h45 n THR 10 CO 0.00 0.00 0.00 -1.54 -3.05 0.00 0.00 175.07 170.48 2h45 n SER 11 N 0.00 3.53 0.12 1.09 3.41 -1.26 -5.01 113.62 115.50 2h45 n SER 11 Ca 0.00 0.00 -0.00 0.00 -0.26 0.00 0.00 58.87 58.61 2h45 n SER 11 Cb 0.00 0.00 0.28 0.00 -0.26 0.00 0.00 64.21 64.23 2h45 n SER 11 CO 0.00 0.00 0.00 -0.33 -0.16 0.00 0.00 175.04 174.55 2h45 h GLU 12 N 0.00 0.19 0.00 4.33 5.08 -2.00 -3.45 114.58 118.73 2h45 h GLU 12 Ca 0.00 -0.08 0.00 0.00 -1.00 0.00 0.00 59.36 58.28 2h45 h GLU 12 Cb 0.00 -0.01 0.00 0.00 0.50 0.00 0.00 28.75 29.24 2h45 h GLU 12 CO 0.00 0.53 0.00 -1.13 -1.00 0.00 0.00 179.01 177.41 2h45 n SER 13 N -4.08 -1.44 0.12 1.42 3.41 -1.26 -4.23 113.62 107.57 2h45 n SER 13 Ca -0.01 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.60 2h45 n SER 13 Cb 0.43 -1.75 0.00 0.00 -0.26 0.00 0.00 64.21 62.63 2h45 n SER 13 CO 0.00 0.00 0.00 0.52 -0.16 0.00 0.00 175.04 175.40 2h45 n VAL 14 N -0.89 0.29 0.00 -3.33 0.31 -1.26 -5.05 118.33 108.40 2h45 n VAL 14 Ca 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 64.34 64.43 2h45 n VAL 14 Cb 0.12 -0.77 0.00 0.00 -0.91 0.00 0.00 33.84 32.28 2h45 n VAL 14 CO 0.00 0.00 0.00 0.41 -1.32 0.00 0.00 176.83 175.92 2h45 n THR 15 N -3.46 0.00 -4.15 2.52 -1.04 -1.26 -4.76 114.28 102.13 2h45 n THR 15 Ca 0.00 0.00 -0.33 0.00 -2.04 0.00 0.00 64.05 61.68 2h45 n THR 15 Cb 0.01 0.00 -0.03 0.00 -1.82 0.00 0.00 70.33 68.49 2h45 n THR 15 CO 0.00 0.00 0.00 -1.84 -0.64 0.00 0.00 175.07 172.59 2h45 n GLU 16 N 0.00 -3.08 0.00 -2.82 0.28 -1.26 -4.92 120.64 108.84 2h45 n GLU 16 Ca 0.00 0.37 0.00 0.00 -0.16 0.00 0.00 57.16 57.37 2h45 n GLU 16 Cb 0.00 -4.85 0.00 0.00 1.43 0.00 0.00 31.44 28.02 2h45 n GLU 16 CO 0.00 0.00 0.00 -0.89 -0.16 0.00 0.00 177.13 176.08 2h45 n ILE 17 N -4.40 0.00 -2.24 3.84 5.41 -1.11 -3.99 119.36 116.87 2h45 n ILE 17 Ca -0.06 0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.69 2h45 n ILE 17 Cb 0.56 0.00 0.00 0.00 -0.71 0.00 0.00 39.64 39.49 2h45 n ILE 17 CO 0.00 0.00 0.00 0.35 0.00 0.00 0.00 176.55 176.90 2h45 n THR 18 N 0.00 -0.57 -1.59 1.39 -2.24 -1.26 0.14 114.28 110.15 2h45 n THR 18 Ca 0.00 0.00 -0.12 0.00 -2.27 0.00 0.00 64.05 61.66 2h45 n THR 18 Cb 0.00 -1.79 -0.04 0.00 -2.10 0.00 0.00 70.33 66.40 2h45 n THR 18 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 2h45 n ALA 19 N 2.15 -0.24 -1.71 6.98 0.00 -1.26 -1.52 120.51 124.91 2h45 n ALA 19 Ca 0.00 0.17 -0.16 0.00 0.00 0.00 0.00 53.44 53.45 2h45 n ALA 19 Cb 0.00 -1.45 -0.05 0.00 0.00 0.00 0.00 19.45 17.95 2h45 n ALA 19 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.50 176.37 2h45 n SER 20 N -0.10 -4.37 -4.71 0.00 3.41 -1.10 -2.22 113.62 104.53 2h45 n SER 20 Ca -0.13 0.32 -0.42 0.00 -0.26 0.00 0.00 58.87 58.38 2h45 n SER 20 Cb 0.46 -3.89 -0.03 0.00 -0.26 0.00 0.00 64.21 60.49 2h45 n SER 20 CO 0.00 0.00 0.00 -0.94 -0.16 0.00 0.00 175.04 173.94 2h45 s SER 21 N -2.28 6.46 0.03 4.04 1.04 0.38 -4.44 113.70 118.93 2h45 s SER 21 Ca 0.00 2.74 -0.15 0.00 0.48 0.00 0.00 55.95 59.02 2h45 s SER 21 Cb 0.00 -2.58 -0.06 0.00 0.10 0.00 0.00 66.02 63.48 2h45 s SER 21 CO 0.00 -0.94 0.45 -0.36 0.98 0.00 0.00 173.24 173.36 2h45 s PHE 22 N 1.83 3.74 -0.27 5.02 0.40 0.07 -2.77 117.98 126.00 2h45 s PHE 22 Ca 0.76 1.05 0.02 0.00 -0.60 0.00 0.00 56.93 58.16 2h45 s PHE 22 Cb -0.46 -2.33 0.07 0.00 0.51 0.00 0.00 43.02 40.81 2h45 s PHE 22 CO 0.33 0.62 -0.05 0.08 0.70 0.00 0.00 175.22 176.90 2h45 s VAL 23 N -1.12 1.93 -0.07 -0.44 1.01 -1.26 0.76 120.40 121.22 2h45 s VAL 23 Ca 0.26 -1.63 0.04 0.00 0.00 0.00 0.00 61.98 60.65 2h45 s VAL 23 Cb -0.17 -2.18 -0.01 0.00 0.00 0.00 0.00 36.38 34.02 2h45 s VAL 23 CO 0.15 -0.19 -0.20 -0.69 0.00 0.00 0.00 175.10 174.17 2h45 s VAL 24 N 1.18 2.49 0.12 2.92 1.01 -0.92 -4.96 120.40 122.23 2h45 s VAL 24 Ca -0.03 -0.91 0.09 0.00 0.00 0.00 0.00 61.98 61.13 2h45 s VAL 24 Cb -0.19 -1.95 -0.04 0.00 0.00 0.00 0.00 36.38 34.20 2h45 s VAL 24 CO -0.07 0.57 -0.21 -0.94 0.00 0.00 0.00 175.10 174.44 2h45 s SER 25 N -0.18 2.67 0.00 3.32 1.04 -1.26 -1.61 113.70 117.69 2h45 s SER 25 Ca -0.02 -0.72 0.00 0.00 0.48 0.00 0.00 55.95 55.69 2h45 s SER 25 Cb -0.14 -0.15 0.00 0.00 0.10 0.00 0.00 66.02 65.83 2h45 s SER 25 CO 0.03 0.06 0.00 -2.67 0.98 0.00 0.00 173.24 171.65 2h45 n TRP 26 N 0.94 -0.13 -5.16 5.02 2.14 0.13 -4.98 117.44 115.40 2h45 n TRP 26 Ca -0.18 0.00 -0.32 0.00 2.07 0.00 0.00 57.50 59.07 2h45 n TRP 26 Cb 0.54 0.00 -0.16 0.00 -0.81 0.00 0.00 31.31 30.88 2h45 n TRP 26 CO 0.00 0.00 0.00 0.08 2.07 0.00 0.00 177.69 179.84 2h45 s VAL 27 N -1.88 2.27 0.55 -1.67 1.01 -1.26 -4.81 120.40 114.62 2h45 s VAL 27 Ca 0.00 -0.97 0.32 0.00 0.00 0.00 0.00 61.98 61.32 2h45 s VAL 27 Cb 0.00 -1.86 0.47 0.00 0.00 0.00 0.00 36.38 34.99 2h45 s VAL 27 CO 0.00 0.56 1.86 0.77 0.00 0.00 0.00 175.10 178.29 2h45 h SER 28 N 6.29 0.00 0.00 3.32 4.64 -1.93 -3.43 113.55 122.44 2h45 h SER 28 Ca -0.28 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.04 2h45 h SER 28 Cb 1.20 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.29 2h45 h SER 28 CO 0.48 0.00 0.00 0.00 -0.87 0.00 0.00 176.83 176.44 2h45 n ALA 29 N -2.62 0.00 -3.34 5.18 0.00 -1.26 -4.65 120.51 113.82 2h45 n ALA 29 Ca 0.17 0.00 0.02 0.00 0.00 0.00 0.00 53.44 53.64 2h45 n ALA 29 Cb 0.95 -0.20 -0.03 0.00 0.00 0.00 0.00 19.45 20.17 2h45 n ALA 29 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.50 176.38 2h45 s SER 30 N -0.28 -0.67 0.00 0.00 0.01 -1.26 -5.00 113.70 106.50 2h45 s SER 30 Ca 0.00 0.75 0.28 0.00 1.31 0.00 0.00 55.95 58.29 2h45 s SER 30 Cb 0.00 1.69 1.07 0.00 0.21 0.00 0.00 66.02 68.99 2h45 s SER 30 CO 0.00 -0.13 1.78 0.47 0.41 0.00 0.00 173.24 175.77 2h45 n ASP 31 N 5.15 0.33 -0.37 2.44 8.00 -1.26 -2.98 116.55 127.87 2h45 n ASP 31 Ca -0.08 -0.19 0.14 0.00 0.71 0.00 0.00 54.79 55.38 2h45 n ASP 31 Cb 0.52 -0.12 0.58 0.00 -0.02 0.00 0.00 41.12 42.08 2h45 n ASP 31 CO 0.00 0.00 0.00 0.35 -0.39 0.00 0.00 177.20 177.16 2h45 n THR 32 N -1.24 0.00 -2.10 -3.53 -2.24 -1.26 -4.90 114.28 99.01 2h45 n THR 32 Ca 0.10 -0.19 -0.41 0.00 -2.27 0.00 0.00 64.05 61.28 2h45 n THR 32 Cb 0.31 0.31 -0.02 0.00 -2.10 0.00 0.00 70.33 68.82 2h45 n THR 32 CO 0.00 0.00 0.00 0.54 -0.57 0.00 0.00 175.07 175.04 2h45 s VAL 33 N -2.07 2.80 -0.43 2.28 0.11 -1.16 -2.91 120.40 119.02 2h45 s VAL 33 Ca 0.38 0.72 0.22 0.00 -2.93 0.00 0.00 61.98 60.37 2h45 s VAL 33 Cb 0.21 -3.46 -0.15 0.00 -1.53 0.00 0.00 36.38 31.45 2h45 s VAL 33 CO 0.36 0.14 0.89 -1.20 -3.33 0.00 0.00 175.10 171.97 2h45 n SER 34 N 1.68 0.54 0.00 3.54 7.64 1.60 -4.62 113.62 123.99 2h45 n SER 34 Ca 0.03 -0.12 0.00 0.00 1.01 0.00 0.00 58.87 59.80 2h45 n SER 34 Cb 0.41 1.03 0.00 0.00 -1.01 0.00 0.00 64.21 64.64 2h45 n SER 34 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2h45 n GLY 35 N 1.32 -0.81 3.27 0.23 0.00 -1.08 -3.02 105.19 105.10 2h45 n GLY 35 Ca 0.00 -1.01 -0.22 0.00 0.00 0.00 0.00 46.02 44.79 2h45 n GLY 35 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 2h45 s PHE 36 N -2.00 1.68 -0.08 1.61 0.08 0.17 0.25 117.98 119.70 2h45 s PHE 36 Ca 0.00 -0.44 0.01 0.00 0.12 0.00 0.00 56.93 56.62 2h45 s PHE 36 Cb 0.00 -0.91 0.02 0.00 -0.57 0.00 0.00 43.02 41.56 2h45 s PHE 36 CO 0.00 0.20 -0.08 0.50 -0.10 0.00 0.00 175.22 175.74 2h45 s ARG 37 N -2.10 1.41 -0.14 0.44 3.52 0.15 0.38 118.95 122.61 2h45 s ARG 37 Ca 0.07 -0.27 -0.03 0.00 -0.13 0.00 0.00 55.73 55.37 2h45 s ARG 37 Cb -0.09 -1.34 -0.03 0.00 -1.56 0.00 0.00 34.95 31.93 2h45 s ARG 37 CO 0.04 -0.12 -0.04 0.08 -0.81 0.00 0.00 175.30 174.45 2h45 s VAL 38 N 1.18 3.89 -0.13 7.11 1.01 0.73 -0.46 120.40 133.73 2h45 s VAL 38 Ca -0.06 -0.37 0.03 0.00 0.00 0.00 0.00 61.98 61.58 2h45 s VAL 38 Cb -0.14 -2.69 0.01 0.00 0.00 0.00 0.00 36.38 33.56 2h45 s VAL 38 CO -0.02 0.51 -0.21 -0.70 0.00 0.00 0.00 175.10 174.68 2h45 s GLU 39 N 0.17 2.87 -0.01 2.72 2.12 -0.38 -0.46 118.70 125.74 2h45 s GLU 39 Ca -0.02 -0.81 0.01 0.00 0.36 0.00 0.00 54.97 54.52 2h45 s GLU 39 Cb -0.14 -2.30 0.01 0.00 0.26 0.00 0.00 34.13 31.96 2h45 s GLU 39 CO 0.03 0.02 -0.02 1.52 -0.54 0.00 0.00 175.26 176.26 2h45 s TYR 40 N 0.74 0.29 0.19 5.30 1.13 -0.84 -1.15 117.35 123.02 2h45 s TYR 40 Ca -0.10 -0.04 -0.08 0.00 -1.41 0.00 0.00 57.07 55.44 2h45 s TYR 40 Cb -0.16 -0.25 -0.01 0.00 -1.10 0.00 0.00 41.96 40.44 2h45 s TYR 40 CO 0.00 -0.04 0.31 -1.83 -2.51 0.00 0.00 175.55 171.48 2h45 s GLU 41 N 0.24 1.27 -0.00 -3.49 -1.05 -0.96 -2.27 118.70 112.44 2h45 s GLU 41 Ca -0.02 -1.29 -0.30 0.00 -0.15 0.00 0.00 54.97 53.21 2h45 s GLU 41 Cb -0.05 0.38 -0.04 0.00 -0.44 0.00 0.00 34.13 33.99 2h45 s GLU 41 CO -0.01 -0.48 1.10 -0.51 0.95 0.00 0.00 175.26 176.32 2h45 s LEU 42 N -3.02 4.34 0.29 1.83 1.43 -1.26 -0.24 118.68 122.05 2h45 s LEU 42 Ca 0.23 1.80 0.26 0.00 -1.03 0.00 0.00 54.13 55.39 2h45 s LEU 42 Cb 0.03 -3.57 0.84 0.00 0.03 0.00 0.00 46.19 43.52 2h45 s LEU 42 CO 0.05 -0.42 1.75 0.77 0.23 0.00 0.00 176.35 178.74 2h45 h SER 43 N 6.96 0.00 0.00 2.29 4.64 -0.75 -1.80 113.55 124.89 2h45 h SER 43 Ca -0.39 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.93 2h45 h SER 43 Cb 1.20 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.29 2h45 h SER 43 CO 0.81 0.00 0.00 -0.62 -0.87 0.00 0.00 176.83 176.15 2h45 n GLU 44 N -2.47 0.00 0.00 4.77 -0.58 -1.26 -4.59 120.64 116.52 2h45 n GLU 44 Ca 0.04 0.10 0.01 0.00 -0.42 0.00 0.00 57.16 56.89 2h45 n GLU 44 Cb 0.38 -0.45 0.33 0.00 -0.57 0.00 0.00 31.44 31.14 2h45 n GLU 44 CO 0.00 0.00 0.00 0.93 -0.48 0.00 0.00 177.13 177.58 2h45 h GLU 45 N 0.00 0.52 -1.93 3.49 4.39 -1.92 -3.46 114.58 115.67 2h45 h GLU 45 Ca 0.00 -0.09 -0.15 0.00 0.34 0.00 0.00 59.36 59.46 2h45 h GLU 45 Cb 0.00 -0.09 0.02 0.00 -0.10 0.00 0.00 28.75 28.58 2h45 h GLU 45 CO 0.00 0.49 -0.22 0.41 -1.16 0.00 0.00 179.01 178.53 2h45 n GLY 46 N -1.05 0.23 3.40 -3.84 0.00 -0.68 -5.01 105.19 98.24 2h45 n GLY 46 Ca 0.02 -0.45 -0.29 0.00 0.00 0.00 0.00 46.02 45.29 2h45 n GLY 46 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 2h45 n ASP 47 N 0.19 -2.07 -4.76 1.61 8.00 -1.26 -4.87 116.55 113.39 2h45 n ASP 47 Ca -0.04 -0.20 -0.41 0.00 0.71 0.00 0.00 54.79 54.85 2h45 n ASP 47 Cb 0.55 -1.15 -0.01 0.00 -0.02 0.00 0.00 41.12 40.48 2h45 n ASP 47 CO 0.00 0.00 0.00 -1.83 -0.39 0.00 0.00 177.20 174.98 2h45 s GLU 48 N -4.09 4.14 0.66 -1.24 1.03 -1.26 -4.57 118.70 113.36 2h45 s GLU 48 Ca 0.65 2.54 -0.17 0.00 0.03 0.00 0.00 54.97 58.03 2h45 s GLU 48 Cb -0.21 -3.01 0.00 0.00 -0.80 0.00 0.00 34.13 30.11 2h45 s GLU 48 CO 0.66 -0.56 1.19 -1.25 -1.33 0.00 0.00 175.26 173.98 2h45 s PRO 49 N -1.25 2.60 0.04 -4.83 0.04 -1.26 -4.89 135.00 125.45 2h45 s PRO 49 Ca 0.58 1.74 0.09 0.00 0.04 0.00 0.00 61.00 63.44 2h45 s PRO 49 Cb -0.46 -1.89 -0.03 0.00 0.04 0.00 0.00 34.50 32.15 2h45 s PRO 49 CO 0.55 -1.48 -0.24 -0.65 0.04 0.00 0.00 177.00 175.22 2h45 s GLN 50 N -3.69 1.89 0.02 4.56 -0.21 -0.96 -4.97 119.66 116.30 2h45 s GLN 50 Ca 0.75 -1.07 0.08 0.00 0.02 0.00 0.00 55.36 55.14 2h45 s GLN 50 Cb -0.28 -2.05 -0.02 0.00 1.00 0.00 0.00 33.01 31.65 2h45 s GLN 50 CO 0.39 0.52 -0.25 0.71 -2.12 0.00 0.00 175.29 174.55 2h45 s TYR 51 N -0.85 2.20 -0.08 0.91 2.02 -1.26 -1.98 117.35 118.31 2h45 s TYR 51 Ca 0.13 -0.41 0.01 0.00 -0.37 0.00 0.00 57.07 56.43 2h45 s TYR 51 Cb -0.10 -1.35 0.02 0.00 -0.40 0.00 0.00 41.96 40.13 2h45 s TYR 51 CO 0.03 0.07 -0.10 -0.51 -1.57 0.00 0.00 175.55 173.47 2h45 s LEU 52 N -1.02 1.43 -0.17 -1.29 1.43 0.40 -4.95 118.68 114.52 2h45 s LEU 52 Ca 0.10 -0.29 -0.09 0.00 -1.03 0.00 0.00 54.13 52.83 2h45 s LEU 52 Cb -0.10 -0.81 -0.05 0.00 0.03 0.00 0.00 46.19 45.27 2h45 s LEU 52 CO 0.01 -0.04 0.12 -1.81 0.23 0.00 0.00 176.35 174.87 2h45 s ASP 53 N 1.12 6.19 0.18 2.29 1.11 -1.26 -0.19 116.67 126.11 2h45 s ASP 53 Ca -0.06 0.29 0.06 0.00 0.18 0.00 0.00 52.55 53.02 2h45 s ASP 53 Cb -0.14 -2.05 -0.05 0.00 1.07 0.00 0.00 42.92 41.75 2h45 s ASP 53 CO -0.02 0.26 -0.12 -0.76 1.18 0.00 0.00 175.17 175.72 2h45 s LEU 54 N -0.13 2.53 0.66 1.23 1.43 0.16 -4.97 118.68 119.60 2h45 s LEU 54 Ca 0.10 -1.03 -0.12 0.00 -1.03 0.00 0.00 54.13 52.05 2h45 s LEU 54 Cb -0.11 -0.51 -0.01 0.00 0.03 0.00 0.00 46.19 45.59 2h45 s LEU 54 CO 0.00 -0.26 1.05 -2.16 0.23 0.00 0.00 176.35 175.21 2h45 s PRO 55 N -3.70 3.10 0.15 1.29 0.04 -1.26 0.43 135.00 135.05 2h45 s PRO 55 Ca 0.20 0.97 0.09 0.00 0.04 0.00 0.00 61.00 62.30 2h45 s PRO 55 Cb 0.01 -2.01 0.48 0.00 0.04 0.00 0.00 34.50 33.02 2h45 s PRO 55 CO 0.04 -0.97 1.22 -1.13 0.04 0.00 0.00 177.00 176.20 2h45 n SER 56 N -2.87 0.23 -0.13 6.66 3.41 -1.17 0.15 113.62 119.91 2h45 n SER 56 Ca 0.07 0.56 0.12 0.00 -0.26 0.00 0.00 58.87 59.36 2h45 n SER 56 Cb 0.53 -0.57 0.16 0.00 -0.26 0.00 0.00 64.21 64.07 2h45 n SER 56 CO 0.00 0.00 0.00 0.35 -0.16 0.00 0.00 175.04 175.23 2h45 n THR 57 N -1.79 0.00 -2.86 6.66 -2.24 -1.26 -4.87 114.28 107.92 2h45 n THR 57 Ca -0.01 -0.07 -0.40 0.00 -2.27 0.00 0.00 64.05 61.31 2h45 n THR 57 Cb 0.09 0.60 -0.06 0.00 -2.10 0.00 0.00 70.33 68.87 2h45 n THR 57 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 2h45 s ALA 58 N -2.81 3.37 0.00 6.98 0.00 0.12 -4.94 121.76 124.48 2h45 s ALA 58 Ca 0.14 0.48 0.00 0.00 0.00 0.00 0.00 51.96 52.58 2h45 s ALA 58 Cb 0.18 -3.10 0.00 0.00 0.00 0.00 0.00 23.12 20.19 2h45 s ALA 58 CO 0.68 0.19 0.53 0.25 0.00 0.00 0.00 175.76 177.41 2h45 n THR 59 N 1.88 0.28 -3.57 0.00 -2.24 -1.26 -4.87 114.28 104.50 2h45 n THR 59 Ca -0.03 -0.38 -0.14 0.00 -2.27 0.00 0.00 64.05 61.23 2h45 n THR 59 Cb 0.48 1.08 -0.06 0.00 -2.10 0.00 0.00 70.33 69.74 2h45 n THR 59 CO 0.00 0.00 0.00 -0.94 -0.57 0.00 0.00 175.07 173.56 2h45 s SER 60 N -0.28 -0.57 -0.03 3.42 1.04 -1.26 -0.69 113.70 115.32 2h45 s SER 60 Ca 0.00 0.79 -0.10 0.00 0.48 0.00 0.00 55.95 57.12 2h45 s SER 60 Cb 0.00 0.70 0.02 0.00 0.10 0.00 0.00 66.02 66.83 2h45 s SER 60 CO 0.00 -0.41 0.22 0.54 0.98 0.00 0.00 173.24 174.57 2h45 s VAL 61 N -0.69 0.05 -0.19 5.02 0.11 -0.63 -5.00 120.40 119.07 2h45 s VAL 61 Ca -0.05 -0.40 -0.08 0.00 -2.93 0.00 0.00 61.98 58.52 2h45 s VAL 61 Cb -0.02 -0.46 -0.04 0.00 -1.53 0.00 0.00 36.38 34.33 2h45 s VAL 61 CO 0.04 -0.22 0.07 0.21 -3.33 0.00 0.00 175.10 171.87 2h45 s ASN 62 N -0.88 5.64 -0.50 3.54 3.84 -1.26 -2.17 114.94 123.15 2h45 s ASN 62 Ca -0.10 0.06 -0.10 0.00 0.21 0.00 0.00 52.86 52.93 2h45 s ASN 62 Cb -0.05 -1.98 0.13 0.00 -0.55 0.00 0.00 41.25 38.80 2h45 s ASN 62 CO 0.02 0.14 0.39 -0.63 -2.79 0.00 0.00 177.10 174.23 2h45 s ILE 63 N 0.56 4.43 0.72 -5.21 1.01 0.23 -4.92 121.20 118.02 2h45 s ILE 63 Ca 0.04 -1.78 -0.04 0.00 0.00 0.00 0.00 60.65 58.87 2h45 s ILE 63 Cb -0.13 -3.90 0.10 0.00 0.01 0.00 0.00 42.46 38.55 2h45 s ILE 63 CO 0.01 -0.80 1.01 -2.16 0.00 0.00 0.00 174.94 172.99 2h45 s PRO 64 N 1.34 1.81 -0.98 2.79 0.04 -1.26 -0.75 135.00 137.99 2h45 s PRO 64 Ca 0.06 -0.74 -0.05 0.00 0.04 0.00 0.00 61.00 60.31 2h45 s PRO 64 Cb -0.26 -2.25 0.01 0.00 0.04 0.00 0.00 34.50 32.03 2h45 s PRO 64 CO -0.00 -1.40 0.62 -0.25 0.04 0.00 0.00 177.00 176.00 2h45 n ASP 65 N -2.90 -4.82 -4.91 6.66 8.00 -1.25 -4.94 116.55 112.39 2h45 n ASP 65 Ca 0.12 -0.28 -0.28 0.00 0.71 0.00 0.00 54.79 55.06 2h45 n ASP 65 Cb 0.60 -3.54 -0.02 0.00 -0.02 0.00 0.00 41.12 38.15 2h45 n ASP 65 CO 0.00 0.00 0.00 -0.76 -0.39 0.00 0.00 177.20 176.05 2h45 s LEU 66 N -4.98 3.86 -0.44 0.64 1.43 -0.94 -5.04 118.68 113.20 2h45 s LEU 66 Ca 0.31 0.82 -0.21 0.00 -1.03 0.00 0.00 54.13 54.02 2h45 s LEU 66 Cb -0.14 -3.71 0.02 0.00 0.03 0.00 0.00 46.19 42.40 2h45 s LEU 66 CO 0.38 -0.38 0.67 -0.76 0.23 0.00 0.00 176.35 176.49 2h45 s LEU 67 N -4.15 4.45 0.44 1.79 1.43 -1.26 -4.48 118.68 116.90 2h45 s LEU 67 Ca 0.46 -0.29 -0.25 0.00 -1.03 0.00 0.00 54.13 53.02 2h45 s LEU 67 Cb -0.10 -2.78 -0.09 0.00 0.03 0.00 0.00 46.19 43.25 2h45 s LEU 67 CO 0.36 -0.81 1.23 -2.65 0.23 0.00 0.00 176.35 174.72 2h45 n PRO 68 N 6.36 1.79 -1.02 1.29 -0.02 -1.26 -2.42 135.00 139.71 2h45 n PRO 68 Ca -0.01 0.64 -0.01 0.00 -2.02 0.00 0.00 63.50 62.10 2h45 n PRO 68 Cb 0.48 -2.34 -0.00 0.00 -0.02 0.00 0.00 33.50 31.61 2h45 n PRO 68 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 2h45 n GLY 69 N 0.88 0.46 3.29 -1.23 0.00 -1.26 -5.03 105.19 102.30 2h45 n GLY 69 Ca 0.08 -0.82 -0.23 0.00 0.00 0.00 0.00 46.02 45.05 2h45 n GLY 69 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2h45 s ARG 70 N -1.64 1.15 -0.18 1.61 1.81 -1.02 -4.95 118.95 115.74 2h45 s ARG 70 Ca 0.00 -1.22 -0.10 0.00 -1.72 0.00 0.00 55.73 52.70 2h45 s ARG 70 Cb 0.00 -1.37 -0.05 0.00 -0.45 0.00 0.00 34.95 33.08 2h45 s ARG 70 CO 0.00 0.31 0.14 0.21 -0.68 0.00 0.00 175.30 175.28 2h45 s LYS 71 N -2.11 4.05 0.17 3.54 2.20 -1.26 -1.79 119.74 124.55 2h45 s LYS 71 Ca 0.08 -0.19 0.11 0.00 -0.36 0.00 0.00 55.97 55.61 2h45 s LYS 71 Cb -0.09 -3.38 -0.04 0.00 -1.51 0.00 0.00 37.83 32.81 2h45 s LYS 71 CO 0.05 0.39 -0.22 0.71 -0.36 0.00 0.00 175.35 175.91 2h45 s TYR 72 N 0.10 2.37 -0.18 4.03 1.51 -0.56 -0.02 117.35 124.62 2h45 s TYR 72 Ca 0.10 -0.33 -0.04 0.00 -1.01 0.00 0.00 57.07 55.79 2h45 s TYR 72 Cb -0.11 -1.20 -0.02 0.00 -0.11 0.00 0.00 41.96 40.51 2h45 s TYR 72 CO -0.01 0.46 -0.04 0.42 -1.11 0.00 0.00 175.55 175.27 2h45 s ILE 73 N -1.51 3.70 -0.08 2.71 1.01 0.66 -1.89 121.20 125.81 2h45 s ILE 73 Ca 0.20 -0.41 0.04 0.00 0.00 0.00 0.00 60.65 60.48 2h45 s ILE 73 Cb -0.09 -2.64 -0.01 0.00 0.01 0.00 0.00 42.46 39.73 2h45 s ILE 73 CO 0.10 0.47 -0.21 -0.69 0.00 0.00 0.00 174.94 174.61 2h45 s VAL 74 N 0.72 2.41 -0.06 2.92 1.01 0.82 -2.28 120.40 125.95 2h45 s VAL 74 Ca -0.02 -0.92 0.00 0.00 0.00 0.00 0.00 61.98 61.04 2h45 s VAL 74 Cb -0.15 -1.92 0.02 0.00 0.00 0.00 0.00 36.38 34.33 2h45 s VAL 74 CO 0.02 0.56 -0.04 0.20 0.00 0.00 0.00 175.10 175.84 2h45 s ASN 75 N -0.04 1.22 -0.20 3.32 0.01 -0.30 -0.39 114.94 118.56 2h45 s ASN 75 Ca -0.06 -0.14 -0.07 0.00 -0.71 0.00 0.00 52.86 51.88 2h45 s ASN 75 Cb -0.15 -0.50 -0.03 0.00 0.41 0.00 0.00 41.25 40.98 2h45 s ASN 75 CO 0.05 -0.08 0.05 -0.69 -1.51 0.00 0.00 177.10 174.91 2h45 s VAL 76 N 1.18 4.48 -0.03 1.60 1.01 0.29 -1.25 120.40 127.68 2h45 s VAL 76 Ca -0.07 -0.14 0.07 0.00 0.00 0.00 0.00 61.98 61.85 2h45 s VAL 76 Cb -0.14 -3.03 -0.02 0.00 0.00 0.00 0.00 36.38 33.19 2h45 s VAL 76 CO -0.01 0.43 -0.25 -0.31 0.00 0.00 0.00 175.10 174.96 2h45 s TYR 77 N 0.74 2.38 -0.12 5.22 2.02 0.39 -1.60 117.35 126.38 2h45 s TYR 77 Ca 0.02 -0.42 -0.04 0.00 -0.37 0.00 0.00 57.07 56.26 2h45 s TYR 77 Cb -0.14 -1.52 -0.04 0.00 -0.40 0.00 0.00 41.96 39.87 2h45 s TYR 77 CO 0.02 -0.02 0.04 1.14 -1.57 0.00 0.00 175.55 175.15 2h45 s GLN 78 N -0.60 3.37 -0.24 -0.62 -2.07 -0.82 0.29 119.66 118.98 2h45 s GLN 78 Ca 0.09 -0.35 -0.10 0.00 -1.82 0.00 0.00 55.36 53.18 2h45 s GLN 78 Cb -0.10 -2.98 -0.05 0.00 -1.09 0.00 0.00 33.01 28.79 2h45 s GLN 78 CO -0.01 0.57 0.15 0.42 -1.32 0.00 0.00 175.29 175.10 2h45 s ILE 79 N -0.49 5.25 0.74 3.63 1.01 0.14 -2.54 121.20 128.94 2h45 s ILE 79 Ca 0.09 0.14 -0.07 0.00 0.00 0.00 0.00 60.65 60.81 2h45 s ILE 79 Cb -0.12 -3.45 0.09 0.00 0.01 0.00 0.00 42.46 38.99 2h45 s ILE 79 CO 0.02 0.35 1.05 -0.94 0.00 0.00 0.00 174.94 175.42 2h45 s SER 80 N 1.08 4.53 0.63 3.58 1.04 -0.55 0.45 113.70 124.47 2h45 s SER 80 Ca 0.07 0.33 0.40 0.00 0.48 0.00 0.00 55.95 57.23 2h45 s SER 80 Cb -0.14 -0.87 2.18 0.00 0.10 0.00 0.00 66.02 67.29 2h45 s SER 80 CO 0.05 -1.78 2.23 -0.33 0.98 0.00 0.00 173.24 174.38 2h45 h GLU 81 N -0.73 0.00 -0.01 4.02 5.08 -1.86 0.24 114.58 121.31 2h45 h GLU 81 Ca -0.43 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 57.93 2h45 h GLU 81 Cb 1.30 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.55 2h45 h GLU 81 CO 0.55 0.00 -0.14 -0.40 -1.00 0.00 0.00 179.01 178.02 2h45 n ASP 82 N -2.96 1.56 0.00 1.42 5.68 -1.26 -4.93 116.55 116.07 2h45 n ASP 82 Ca -0.03 -1.34 0.00 0.00 -0.50 0.00 0.00 54.79 52.92 2h45 n ASP 82 Cb 0.12 0.10 0.00 0.00 -1.14 0.00 0.00 41.12 40.20 2h45 n ASP 82 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 2h45 n GLY 83 N 1.28 0.62 3.79 6.12 0.00 0.84 -5.05 105.19 112.80 2h45 n GLY 83 Ca 0.15 -0.27 -0.38 0.00 0.00 0.00 0.00 46.02 45.52 2h45 n GLY 83 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2h45 s GLU 84 N -0.69 4.44 -0.08 1.61 0.41 -1.26 -4.77 118.70 118.37 2h45 s GLU 84 Ca 0.00 1.05 -0.01 0.00 -0.41 0.00 0.00 54.97 55.61 2h45 s GLU 84 Cb 0.00 -3.08 -0.03 0.00 -1.78 0.00 0.00 34.13 29.24 2h45 s GLU 84 CO 0.00 0.48 -0.03 -0.65 -0.49 0.00 0.00 175.26 174.57 2h45 s GLN 85 N -1.54 2.88 -0.01 1.61 -0.21 -1.26 -1.48 119.66 119.66 2h45 s GLN 85 Ca 0.39 -0.48 0.01 0.00 0.02 0.00 0.00 55.36 55.31 2h45 s GLN 85 Cb -0.20 -2.70 0.00 0.00 1.00 0.00 0.00 33.01 31.11 2h45 s GLN 85 CO 0.24 0.68 -0.03 0.45 -2.12 0.00 0.00 175.29 174.50 2h45 s SER 86 N -0.83 0.48 -0.19 5.90 0.15 -1.05 -4.92 113.70 113.25 2h45 s SER 86 Ca 0.13 -0.07 -0.29 0.00 0.70 0.00 0.00 55.95 56.42 2h45 s SER 86 Cb -0.11 -0.10 -0.02 0.00 -1.71 0.00 0.00 66.02 64.08 2h45 s SER 86 CO 0.02 0.02 1.34 -0.22 1.20 0.00 0.00 173.24 175.60 2h45 s LEU 87 N 0.14 4.10 -0.04 3.45 2.96 -1.26 -1.94 118.68 126.09 2h45 s LEU 87 Ca -0.01 1.63 0.09 0.00 -0.22 0.00 0.00 54.13 55.63 2h45 s LEU 87 Cb -0.04 -3.54 -0.14 0.00 0.50 0.00 0.00 46.19 42.97 2h45 s LEU 87 CO -0.00 -0.89 0.16 2.30 -1.32 0.00 0.00 176.35 176.59 2h45 n ILE 88 N 5.66 0.20 -3.66 6.68 -5.35 -0.62 -5.00 119.36 117.27 2h45 n ILE 88 Ca 0.15 -0.28 -0.07 0.00 -0.27 0.00 0.00 62.75 62.28 2h45 n ILE 88 Cb 0.45 -0.05 -0.08 0.00 -1.74 0.00 0.00 39.64 38.22 2h45 n ILE 88 CO 0.00 0.00 0.00 -0.22 -1.76 0.00 0.00 176.55 174.57 2h45 s LEU 89 N -4.00 -0.70 -0.09 7.28 2.96 -1.19 -4.90 118.68 118.04 2h45 s LEU 89 Ca -0.04 1.24 -0.01 0.00 -0.22 0.00 0.00 54.13 55.10 2h45 s LEU 89 Cb 0.05 1.84 0.03 0.00 0.50 0.00 0.00 46.19 48.61 2h45 s LEU 89 CO 0.40 -0.22 -0.01 -0.55 -1.32 0.00 0.00 176.35 174.65 2h45 s SER 90 N 2.13 1.83 0.04 3.68 0.15 -1.26 0.10 113.70 120.37 2h45 s SER 90 Ca -0.07 -0.20 -0.19 0.00 0.70 0.00 0.00 55.95 56.19 2h45 s SER 90 Cb -0.09 -0.53 0.04 0.00 -1.71 0.00 0.00 66.02 63.73 2h45 s SER 90 CO -0.16 -0.19 0.44 0.28 1.20 0.00 0.00 173.24 174.80 2h45 s THR 91 N 1.91 0.05 0.20 6.45 -1.32 0.48 -5.01 115.64 118.41 2h45 s THR 91 Ca 0.04 -0.41 0.10 0.00 -1.21 0.00 0.00 61.69 60.22 2h45 s THR 91 Cb -0.13 -0.94 -0.04 0.00 -1.51 0.00 0.00 72.50 69.88 2h45 s THR 91 CO -0.06 -0.22 -0.14 -0.94 -2.21 0.00 0.00 174.62 171.04 2h45 s SER 92 N -1.95 3.96 0.15 8.08 1.04 -1.26 -0.13 113.70 123.59 2h45 s SER 92 Ca -0.06 -0.71 -0.07 0.00 0.48 0.00 0.00 55.95 55.60 2h45 s SER 92 Cb -0.01 -0.55 -0.02 0.00 0.10 0.00 0.00 66.02 65.55 2h45 s SER 92 CO -0.02 0.10 0.21 -1.10 0.98 0.00 0.00 173.24 173.41 2h45 s GLN 93 N -2.88 1.06 -0.25 4.02 -0.21 -0.79 -4.99 119.66 115.61 2h45 s GLN 93 Ca 0.24 -1.22 0.02 0.00 0.02 0.00 0.00 55.36 54.43 2h45 s GLN 93 Cb -0.08 0.34 0.06 0.00 1.00 0.00 0.00 33.01 34.33 2h45 s GLN 93 CO 0.14 -0.36 -0.08 0.99 -2.12 0.00 0.00 175.29 173.86 2h45 s THR 94 N -3.98 1.91 -0.28 -0.19 2.01 -1.26 -1.49 115.64 112.36 2h45 s THR 94 Ca 0.17 -1.50 0.00 0.00 0.31 0.00 0.00 61.69 60.67 2h45 s THR 94 Cb 0.05 -2.10 0.00 0.00 0.01 0.00 0.00 72.50 70.46 2h45 s THR 94 CO -0.01 -0.09 0.07 0.35 -0.69 0.00 0.00 174.62 174.25