#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2h45 s PRO 2 N 0.00 4.22 0.00 1.61 0.02 -1.26 -4.99 135.00 134.60 2h45 s PRO 2 Ca 0.00 2.39 0.00 0.00 0.02 0.00 0.00 61.00 63.41 2h45 s PRO 2 Cb 0.00 -3.10 0.00 0.00 0.02 0.00 0.00 34.50 31.42 2h45 s PRO 2 CO 0.00 -0.53 0.00 1.28 -0.33 0.00 0.00 177.00 177.42 2h45 n LEU 3 N 2.77 0.00 -1.76 -5.54 4.77 -1.26 -5.04 117.00 110.95 2h45 n LEU 3 Ca 0.09 0.00 -0.19 0.00 -0.03 0.00 0.00 56.01 55.88 2h45 n LEU 3 Cb 0.39 0.00 0.08 0.00 -2.33 0.00 0.00 43.42 41.56 2h45 n LEU 3 CO 0.62 0.00 0.47 0.61 -1.33 0.00 0.00 177.39 177.75 2h45 n GLY 4 N 3.27 5.94 3.75 -0.72 0.00 -1.26 -4.97 105.19 111.20 2h45 n GLY 4 Ca 0.00 -2.22 -0.26 0.00 0.00 0.00 0.00 46.02 43.54 2h45 n GLY 4 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 2h45 n SER 5 N -0.86 -2.89 -4.68 1.61 3.41 -1.26 -4.91 113.62 104.04 2h45 n SER 5 Ca 0.42 -0.80 -0.19 0.00 -0.26 0.00 0.00 58.87 58.04 2h45 n SER 5 Cb 0.90 -1.05 0.08 0.00 -0.26 0.00 0.00 64.21 63.88 2h45 n SER 5 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 2h45 n HIS 6 N -3.05 -2.53 -2.06 7.33 1.44 -1.26 -5.07 115.22 110.03 2h45 n HIS 6 Ca -0.13 -1.91 -0.38 0.00 -2.01 0.00 0.00 57.72 53.30 2h45 n HIS 6 Cb 0.41 -0.58 0.01 0.00 0.12 0.00 0.00 29.99 29.95 2h45 n HIS 6 CO 0.00 0.00 0.00 -0.51 -2.81 0.00 0.00 176.34 173.02 2h45 s LEU 7 N 0.00 4.01 0.00 2.39 1.02 -1.26 -4.92 118.68 119.92 2h45 s LEU 7 Ca 0.59 2.53 0.00 0.00 0.02 0.00 0.00 54.13 57.28 2h45 s LEU 7 Cb -0.04 -4.17 0.00 0.00 0.02 0.00 0.00 46.19 42.00 2h45 s LEU 7 CO 0.38 -1.11 0.00 0.55 0.02 0.00 0.00 176.35 176.20 2h45 n VAL 8 N -0.51 0.00 -3.63 -1.59 3.14 -1.26 -5.11 118.33 109.37 2h45 n VAL 8 Ca 0.07 -0.05 -0.04 0.00 -2.96 0.00 0.00 64.34 61.37 2h45 n VAL 8 Cb 0.46 0.50 -0.04 0.00 -1.06 0.00 0.00 33.84 33.70 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 -0.34 -2.08 -1.93 1.55 0.00 -1.26 -4.98 121.76 112.71 2h45 s ALA 9 Ca 0.00 1.84 0.00 0.00 0.00 0.00 0.00 51.96 53.80 2h45 s ALA 9 Cb 0.00 -1.36 0.00 0.00 0.00 0.00 0.00 23.12 21.76 2h45 s ALA 9 CO 0.00 -0.26 0.38 2.41 0.00 0.00 0.00 175.76 178.30 2h45 n THR 10 N 0.55 0.00 -1.12 0.00 -1.04 -1.26 -4.77 114.28 106.64 2h45 n THR 10 Ca -0.02 0.00 -0.16 0.00 -2.04 0.00 0.00 64.05 61.83 2h45 n THR 10 Cb 0.59 -0.29 -0.17 0.00 -1.82 0.00 0.00 70.33 68.63 2h45 n THR 10 CO 0.00 0.00 0.00 -1.54 -0.64 0.00 0.00 175.07 172.89 2h45 n SER 11 N -0.45 -1.13 -4.58 8.00 3.41 -1.26 -4.79 113.62 112.83 2h45 n SER 11 Ca 0.00 -0.44 -0.40 0.00 -0.26 0.00 0.00 58.87 57.77 2h45 n SER 11 Cb 0.01 -0.40 -0.08 0.00 -0.26 0.00 0.00 64.21 63.47 2h45 n SER 11 CO 0.00 0.00 0.00 -0.70 -0.16 0.00 0.00 175.04 174.18 2h45 s GLU 12 N 5.24 3.77 0.00 4.33 2.12 -1.26 -4.91 118.70 128.00 2h45 s GLU 12 Ca 0.97 -0.08 0.24 0.00 0.36 0.00 0.00 54.97 56.45 2h45 s GLU 12 Cb -0.62 -3.75 0.23 0.00 0.26 0.00 0.00 34.13 30.25 2h45 s GLU 12 CO 0.42 -0.49 1.21 -1.13 -0.54 0.00 0.00 175.26 174.73 2h45 n SER 13 N 5.55 0.68 0.26 -1.70 3.41 -1.26 -4.00 113.62 116.56 2h45 n SER 13 Ca -0.06 -0.49 0.15 0.00 -0.26 0.00 0.00 58.87 58.21 2h45 n SER 13 Cb 0.50 0.54 0.63 0.00 -0.26 0.00 0.00 64.21 65.61 2h45 n SER 13 CO 0.00 0.00 0.00 0.58 -0.16 0.00 0.00 175.04 175.46 2h45 h VAL 14 N 0.00 0.18 0.00 -3.33 2.07 -1.98 -3.40 116.25 109.79 2h45 h VAL 14 Ca 0.00 -0.68 0.00 0.00 0.82 0.00 0.00 66.70 66.84 2h45 h VAL 14 Cb 0.52 1.57 0.00 0.00 -1.52 0.00 0.00 31.29 31.86 2h45 h VAL 14 CO 0.00 0.07 0.00 0.41 0.02 0.00 0.00 177.57 178.07 2h45 n THR 15 N -3.20 0.00 -1.57 2.57 -1.04 -1.26 -4.34 114.28 105.44 2h45 n THR 15 Ca 0.00 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 62.01 2h45 n THR 15 Cb 0.33 -0.23 0.00 0.00 -1.82 0.00 0.00 70.33 68.62 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 -1.99 0.00 -2.82 0.28 -1.26 -4.71 120.64 110.13 2h45 n GLU 16 Ca 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 57.00 2h45 n GLU 16 Cb 0.00 -2.75 0.00 0.00 1.43 0.00 0.00 31.44 30.12 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 -1.41 0.00 0.00 3.84 5.41 -1.26 -2.44 119.36 123.51 2h45 n ILE 17 Ca 0.00 0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.75 2h45 n ILE 17 Cb 0.26 -0.12 0.00 0.00 -0.71 0.00 0.00 39.64 39.07 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 -0.55 0.00 -2.16 1.39 -2.24 -1.26 0.39 114.28 109.85 2h45 n THR 18 Ca 0.00 0.00 -0.09 0.00 -2.27 0.00 0.00 64.05 61.69 2h45 n THR 18 Cb 0.00 0.00 -0.01 0.00 -2.10 0.00 0.00 70.33 68.22 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 0.60 -0.27 -1.80 6.98 0.00 -1.26 -2.46 120.51 122.29 2h45 n ALA 19 Ca 0.00 0.08 -0.16 0.00 0.00 0.00 0.00 53.44 53.35 2h45 n ALA 19 Cb 0.00 -1.26 -0.05 0.00 0.00 0.00 0.00 19.45 18.14 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 0.21 -4.49 -3.21 0.00 3.41 0.12 -1.86 113.62 107.79 2h45 n SER 20 Ca -0.11 0.30 -0.23 0.00 -0.26 0.00 0.00 58.87 58.56 2h45 n SER 20 Cb 0.58 -3.97 0.22 0.00 -0.26 0.00 0.00 64.21 60.78 2h45 n SER 20 CO 0.00 0.00 0.00 -1.54 -0.16 0.00 0.00 175.04 173.34 2h45 n SER 21 N -1.22 -3.13 -3.79 4.04 3.41 1.26 -4.52 113.62 109.67 2h45 n SER 21 Ca -0.17 -0.78 -0.13 0.00 -0.26 0.00 0.00 58.87 57.53 2h45 n SER 21 Cb 0.58 -0.77 -0.10 0.00 -0.26 0.00 0.00 64.21 63.65 2h45 n SER 21 CO 0.00 0.00 0.00 -0.36 -0.16 0.00 0.00 175.04 174.52 2h45 s PHE 22 N -2.06 -0.21 -0.36 7.33 0.08 -0.82 -4.16 117.98 117.77 2h45 s PHE 22 Ca 0.53 0.47 0.00 0.00 0.12 0.00 0.00 56.93 58.04 2h45 s PHE 22 Cb -0.08 0.08 0.10 0.00 -0.57 0.00 0.00 43.02 42.54 2h45 s PHE 22 CO 0.43 -0.23 0.11 0.08 -0.10 0.00 0.00 175.22 175.50 2h45 s VAL 23 N -0.50 2.83 -0.10 -0.44 1.01 -1.26 -0.00 120.40 121.93 2h45 s VAL 23 Ca -0.06 -2.06 -0.00 0.00 0.00 0.00 0.00 61.98 59.85 2h45 s VAL 23 Cb -0.04 -2.94 -0.03 0.00 0.00 0.00 0.00 36.38 33.38 2h45 s VAL 23 CO 0.02 -0.56 -0.08 -0.69 0.00 0.00 0.00 175.10 173.79 2h45 s VAL 24 N 1.06 3.56 0.15 2.92 1.01 -0.88 -4.98 120.40 123.24 2h45 s VAL 24 Ca 0.07 -0.51 0.08 0.00 0.00 0.00 0.00 61.98 61.62 2h45 s VAL 24 Cb -0.21 -2.49 -0.04 0.00 0.00 0.00 0.00 36.38 33.64 2h45 s VAL 24 CO -0.05 0.55 -0.18 -0.94 0.00 0.00 0.00 175.10 174.48 2h45 s SER 25 N -0.24 2.59 0.32 3.32 1.04 -1.26 -1.72 113.70 117.75 2h45 s SER 25 Ca 0.03 -0.83 0.03 0.00 0.48 0.00 0.00 55.95 55.67 2h45 s SER 25 Cb -0.13 -0.15 -0.01 0.00 0.10 0.00 0.00 66.02 65.83 2h45 s SER 25 CO 0.03 -0.03 0.36 -2.67 0.98 0.00 0.00 173.24 171.90 2h45 n TRP 26 N 0.45 -1.04 -5.06 5.02 2.14 -0.25 -4.99 117.44 113.70 2h45 n TRP 26 Ca -0.14 -2.47 -0.32 0.00 2.07 0.00 0.00 57.50 56.63 2h45 n TRP 26 Cb 0.56 0.39 -0.16 0.00 -0.81 0.00 0.00 31.31 31.29 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 -3.07 2.26 0.00 -1.67 1.01 -1.26 -4.76 120.40 112.91 2h45 s VAL 27 Ca 0.33 -0.94 -0.37 0.00 0.00 0.00 0.00 61.98 61.00 2h45 s VAL 27 Cb 0.01 -1.89 -0.16 0.00 0.00 0.00 0.00 36.38 34.34 2h45 s VAL 27 CO 0.24 0.55 1.52 -1.54 0.00 0.00 0.00 175.10 175.86 2h45 n SER 28 N 3.59 2.20 -0.58 3.32 3.41 -1.26 -4.82 113.62 119.47 2h45 n SER 28 Ca -0.19 1.09 0.11 0.00 -0.26 0.00 0.00 58.87 59.63 2h45 n SER 28 Cb 0.53 -1.23 0.39 0.00 -0.26 0.00 0.00 64.21 63.64 2h45 n SER 28 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 2h45 n ALA 29 N 3.66 2.52 -3.60 7.33 0.00 -1.26 -4.91 120.51 124.26 2h45 n ALA 29 Ca 0.20 -0.54 -0.06 0.00 0.00 0.00 0.00 53.44 53.05 2h45 n ALA 29 Cb 0.20 -1.08 -0.04 0.00 0.00 0.00 0.00 19.45 18.53 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 -1.67 -0.18 0.00 0.00 0.01 -1.26 -5.02 113.70 105.58 2h45 s SER 30 Ca 0.34 0.13 0.24 0.00 1.31 0.00 0.00 55.95 57.97 2h45 s SER 30 Cb 0.19 0.16 0.40 0.00 0.21 0.00 0.00 66.02 66.97 2h45 s SER 30 CO 0.28 -0.21 1.38 0.47 0.41 0.00 0.00 173.24 175.57 2h45 n ASP 31 N 0.35 2.86 -0.61 2.44 8.00 -1.26 -3.96 116.55 124.37 2h45 n ASP 31 Ca -0.03 -1.92 0.13 0.00 0.71 0.00 0.00 54.79 53.67 2h45 n ASP 31 Cb 0.58 -0.08 0.25 0.00 -0.02 0.00 0.00 41.12 41.86 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 1.18 0.00 -1.77 -3.53 -2.24 -1.26 -4.95 114.28 101.71 2h45 n THR 32 Ca 0.16 -0.32 -0.41 0.00 -2.27 0.00 0.00 64.05 61.21 2h45 n THR 32 Cb 0.56 0.97 -0.00 0.00 -2.10 0.00 0.00 70.33 69.75 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 -2.18 2.00 -0.50 2.28 0.11 -1.25 -3.54 120.40 117.32 2h45 s VAL 33 Ca 0.29 0.00 0.23 0.00 -2.93 0.00 0.00 61.98 59.57 2h45 s VAL 33 Cb 0.20 -3.00 -0.09 0.00 -1.53 0.00 0.00 36.38 31.96 2h45 s VAL 33 CO 0.40 0.00 1.03 -1.20 -3.33 0.00 0.00 175.10 172.00 2h45 n SER 34 N 0.87 0.62 0.00 3.54 7.64 1.71 -4.62 113.62 123.38 2h45 n SER 34 Ca 0.03 -0.05 0.00 0.00 1.01 0.00 0.00 58.87 59.85 2h45 n SER 34 Cb 0.39 0.74 0.00 0.00 -1.01 0.00 0.00 64.21 64.33 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 -1.46 3.33 0.23 0.00 -1.08 -3.35 105.19 104.18 2h45 n GLY 35 Ca 0.01 -1.04 -0.26 0.00 0.00 0.00 0.00 46.02 44.73 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 -2.22 2.03 -0.14 1.61 0.08 0.47 0.44 117.98 120.24 2h45 s PHE 36 Ca 0.00 -0.40 -0.00 0.00 0.12 0.00 0.00 56.93 56.65 2h45 s PHE 36 Cb 0.00 -1.12 0.03 0.00 -0.57 0.00 0.00 43.02 41.36 2h45 s PHE 36 CO 0.00 0.25 -0.09 0.50 -0.10 0.00 0.00 175.22 175.78 2h45 s ARG 37 N -1.89 1.79 -0.16 0.44 3.52 0.14 0.14 118.95 122.93 2h45 s ARG 37 Ca 0.10 -0.44 -0.07 0.00 -0.13 0.00 0.00 55.73 55.19 2h45 s ARG 37 Cb -0.10 -1.89 -0.04 0.00 -1.56 0.00 0.00 34.95 31.36 2h45 s ARG 37 CO 0.05 -0.30 0.07 0.08 -0.81 0.00 0.00 175.30 174.38 2h45 s VAL 38 N 1.60 4.85 -0.06 7.11 1.01 0.60 -0.24 120.40 135.28 2h45 s VAL 38 Ca 0.04 -0.02 0.05 0.00 0.00 0.00 0.00 61.98 62.05 2h45 s VAL 38 Cb -0.13 -3.16 -0.01 0.00 0.00 0.00 0.00 36.38 33.08 2h45 s VAL 38 CO -0.09 0.50 -0.22 -0.70 0.00 0.00 0.00 175.10 174.59 2h45 s GLU 39 N 0.04 2.32 -0.02 2.72 2.12 0.93 -0.41 118.70 126.40 2h45 s GLU 39 Ca 0.06 -0.80 -0.01 0.00 0.36 0.00 0.00 54.97 54.58 2h45 s GLU 39 Cb -0.12 -1.97 0.01 0.00 0.26 0.00 0.00 34.13 32.32 2h45 s GLU 39 CO 0.01 0.32 0.04 1.52 -0.54 0.00 0.00 175.26 176.61 2h45 s TYR 40 N -0.06 -0.03 0.11 5.30 -0.85 -0.89 -0.34 117.35 120.60 2h45 s TYR 40 Ca -0.05 0.12 -0.11 0.00 -0.52 0.00 0.00 57.07 56.52 2h45 s TYR 40 Cb -0.13 -0.05 0.01 0.00 0.38 0.00 0.00 41.96 42.16 2h45 s TYR 40 CO 0.04 -0.04 0.27 -1.83 -1.52 0.00 0.00 175.55 172.46 2h45 s GLU 41 N 0.33 0.96 0.00 -3.49 -1.05 -0.95 -1.91 118.70 112.60 2h45 s GLU 41 Ca -0.03 -0.92 -0.30 0.00 -0.15 0.00 0.00 54.97 53.57 2h45 s GLU 41 Cb -0.04 0.39 -0.05 0.00 -0.44 0.00 0.00 34.13 33.99 2h45 s GLU 41 CO -0.01 -0.34 1.22 -0.51 0.95 0.00 0.00 175.26 176.57 2h45 s LEU 42 N -2.86 4.32 0.45 1.83 1.43 -1.26 -0.02 118.68 122.57 2h45 s LEU 42 Ca 0.06 1.94 0.24 0.00 -1.03 0.00 0.00 54.13 55.34 2h45 s LEU 42 Cb 0.04 -3.57 0.97 0.00 0.03 0.00 0.00 46.19 43.66 2h45 s LEU 42 CO -0.10 -0.55 1.85 0.77 0.23 0.00 0.00 176.35 178.55 2h45 h SER 43 N 7.21 0.00 0.00 2.29 4.64 -0.93 -0.38 113.55 126.37 2h45 h SER 43 Ca -0.38 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.94 2h45 h SER 43 Cb 1.19 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.28 2h45 h SER 43 CO 0.85 0.22 0.00 -0.62 -0.87 0.00 0.00 176.83 176.41 2h45 n GLU 44 N -3.41 0.00 -0.12 4.77 1.02 -1.26 -4.45 120.64 117.18 2h45 n GLU 44 Ca -0.00 0.19 0.07 0.00 -0.02 0.00 0.00 57.16 57.39 2h45 n GLU 44 Cb 0.41 -0.61 0.39 0.00 -0.02 0.00 0.00 31.44 31.61 2h45 n GLU 44 CO 0.00 0.00 0.00 0.93 1.18 0.00 0.00 177.13 179.24 2h45 h GLU 45 N 0.00 0.63 -0.36 3.49 5.08 -1.92 -3.45 114.58 118.05 2h45 h GLU 45 Ca 0.00 -0.04 -0.15 0.00 -1.00 0.00 0.00 59.36 58.17 2h45 h GLU 45 Cb 0.00 -0.14 -0.06 0.00 0.50 0.00 0.00 28.75 29.05 2h45 h GLU 45 CO 0.00 0.42 -0.14 0.41 -1.00 0.00 0.00 179.01 178.70 2h45 n GLY 46 N -1.47 0.93 2.46 -3.84 0.00 -0.15 -4.98 105.19 98.13 2h45 n GLY 46 Ca 0.09 -0.41 -0.09 0.00 0.00 0.00 0.00 46.02 45.61 2h45 n GLY 46 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 2h45 n ASP 47 N 0.12 -2.41 -4.76 1.61 2.03 -1.26 -4.82 116.55 107.05 2h45 n ASP 47 Ca -0.08 -0.24 -0.41 0.00 0.52 0.00 0.00 54.79 54.58 2h45 n ASP 47 Cb 0.31 -0.56 -0.03 0.00 -0.72 0.00 0.00 41.12 40.12 2h45 n ASP 47 CO 0.00 0.00 0.00 -1.83 -1.92 0.00 0.00 177.20 173.45 2h45 s GLU 48 N -2.70 4.42 0.62 -0.67 -1.05 -1.26 -4.67 118.70 113.38 2h45 s GLU 48 Ca 0.19 2.11 -0.16 0.00 -0.15 0.00 0.00 54.97 56.95 2h45 s GLU 48 Cb -0.03 -3.11 -0.02 0.00 -0.44 0.00 0.00 34.13 30.52 2h45 s GLU 48 CO 0.16 -0.11 1.11 -1.25 0.95 0.00 0.00 175.26 176.11 2h45 s PRO 49 N -1.48 3.02 0.03 -4.83 0.04 -1.26 -4.86 135.00 125.67 2h45 s PRO 49 Ca 0.49 1.42 0.06 0.00 0.04 0.00 0.00 61.00 63.01 2h45 s PRO 49 Cb -0.38 -1.98 -0.03 0.00 0.04 0.00 0.00 34.50 32.15 2h45 s PRO 49 CO 0.48 -1.08 -0.15 -0.65 0.04 0.00 0.00 177.00 175.64 2h45 s GLN 50 N -3.87 2.19 -0.04 4.56 -0.21 -0.80 -4.96 119.66 116.52 2h45 s GLN 50 Ca 0.68 -0.92 0.05 0.00 0.02 0.00 0.00 55.36 55.19 2h45 s GLN 50 Cb -0.21 -2.26 -0.01 0.00 1.00 0.00 0.00 33.01 31.53 2h45 s GLN 50 CO 0.37 0.55 -0.20 0.71 -2.12 0.00 0.00 175.29 174.60 2h45 s TYR 51 N -0.95 1.92 -0.09 0.91 2.02 -1.26 -2.09 117.35 117.81 2h45 s TYR 51 Ca 0.15 -0.52 0.04 0.00 -0.37 0.00 0.00 57.07 56.38 2h45 s TYR 51 Cb -0.11 -1.27 -0.00 0.00 -0.40 0.00 0.00 41.96 40.18 2h45 s TYR 51 CO 0.06 -0.15 -0.24 -0.51 -1.57 0.00 0.00 175.55 173.14 2h45 s LEU 52 N -0.13 2.09 -0.17 -1.29 1.43 0.45 -4.93 118.68 116.13 2h45 s LEU 52 Ca -0.01 -0.54 -0.07 0.00 -1.03 0.00 0.00 54.13 52.48 2h45 s LEU 52 Cb -0.11 -1.40 -0.04 0.00 0.03 0.00 0.00 46.19 44.66 2h45 s LEU 52 CO 0.02 0.18 0.06 -1.81 0.23 0.00 0.00 176.35 175.03 2h45 s ASP 53 N 0.21 5.68 0.13 2.29 1.01 -1.26 -0.29 116.67 124.43 2h45 s ASP 53 Ca -0.15 0.13 0.06 0.00 0.71 0.00 0.00 52.55 53.30 2h45 s ASP 53 Cb -0.17 -1.93 -0.04 0.00 1.01 0.00 0.00 42.92 41.80 2h45 s ASP 53 CO 0.08 0.22 -0.13 -0.76 0.21 0.00 0.00 175.17 174.78 2h45 s LEU 54 N 0.09 2.42 0.83 1.23 1.43 0.12 -4.95 118.68 119.86 2h45 s LEU 54 Ca 0.05 -0.84 -0.10 0.00 -1.03 0.00 0.00 54.13 52.21 2h45 s LEU 54 Cb -0.12 -0.52 0.09 0.00 0.03 0.00 0.00 46.19 45.67 2h45 s LEU 54 CO 0.01 -0.17 1.11 -2.16 0.23 0.00 0.00 176.35 175.36 2h45 s PRO 55 N -2.84 1.76 0.28 1.29 0.04 -1.26 0.18 135.00 134.44 2h45 s PRO 55 Ca 0.10 1.27 0.17 0.00 0.04 0.00 0.00 61.00 62.57 2h45 s PRO 55 Cb -0.04 -1.83 0.90 0.00 0.04 0.00 0.00 34.50 33.57 2h45 s PRO 55 CO 0.03 -2.03 1.47 -1.13 0.04 0.00 0.00 177.00 175.38 2h45 n SER 56 N -3.79 0.43 -0.03 6.66 3.41 -1.21 0.80 113.62 119.88 2h45 n SER 56 Ca 0.10 0.67 0.12 0.00 -0.26 0.00 0.00 58.87 59.49 2h45 n SER 56 Cb 0.53 -0.69 0.23 0.00 -0.26 0.00 0.00 64.21 64.02 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 -2.10 0.00 -2.88 6.66 -2.24 -1.26 -4.86 114.28 107.61 2h45 n THR 57 Ca -0.01 -0.01 -0.41 0.00 -2.27 0.00 0.00 64.05 61.34 2h45 n THR 57 Cb 0.11 0.33 -0.04 0.00 -2.10 0.00 0.00 70.33 68.63 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 -2.95 3.30 -0.02 6.98 0.00 0.24 -4.90 121.76 124.41 2h45 s ALA 58 Ca 0.12 0.29 0.03 0.00 0.00 0.00 0.00 51.96 52.40 2h45 s ALA 58 Cb 0.18 -3.17 0.04 0.00 0.00 0.00 0.00 23.12 20.17 2h45 s ALA 58 CO 0.69 -0.26 0.84 0.25 0.00 0.00 0.00 175.76 177.28 2h45 n THR 59 N 4.01 0.49 -3.62 0.00 -2.24 -1.26 -4.81 114.28 106.86 2h45 n THR 59 Ca 0.03 -0.55 -0.13 0.00 -2.27 0.00 0.00 64.05 61.13 2h45 n THR 59 Cb 0.51 0.57 -0.07 0.00 -2.10 0.00 0.00 70.33 69.24 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 -0.92 -0.62 -0.06 3.42 1.04 -1.26 -1.09 113.70 114.21 2h45 s SER 60 Ca 0.05 1.12 -0.15 0.00 0.48 0.00 0.00 55.95 57.45 2h45 s SER 60 Cb 0.04 1.11 0.03 0.00 0.10 0.00 0.00 66.02 67.30 2h45 s SER 60 CO 0.00 -0.26 0.35 0.54 0.98 0.00 0.00 173.24 174.85 2h45 s VAL 61 N 0.08 0.03 -0.21 5.02 0.11 -0.70 -5.01 120.40 119.73 2h45 s VAL 61 Ca -0.00 -0.29 -0.08 0.00 -2.93 0.00 0.00 61.98 58.68 2h45 s VAL 61 Cb -0.04 -0.59 -0.04 0.00 -1.53 0.00 0.00 36.38 34.17 2h45 s VAL 61 CO -0.00 -0.16 0.09 0.21 -3.33 0.00 0.00 175.10 171.91 2h45 s ASN 62 N -0.78 5.69 -0.47 3.54 3.04 -1.26 -2.08 114.94 122.62 2h45 s ASN 62 Ca -0.09 0.05 -0.13 0.00 0.04 0.00 0.00 52.86 52.73 2h45 s ASN 62 Cb -0.04 -2.00 0.09 0.00 -1.54 0.00 0.00 41.25 37.76 2h45 s ASN 62 CO 0.03 0.12 0.37 -0.63 -3.04 0.00 0.00 177.10 173.95 2h45 s ILE 63 N 0.73 4.87 0.72 -5.21 1.01 1.00 -4.91 121.20 119.40 2h45 s ILE 63 Ca 0.05 -1.30 -0.02 0.00 0.00 0.00 0.00 60.65 59.37 2h45 s ILE 63 Cb -0.13 -3.99 0.15 0.00 0.01 0.00 0.00 42.46 38.49 2h45 s ILE 63 CO 0.02 -0.63 0.98 -0.81 0.00 0.00 0.00 174.94 174.50 2h45 n PRO 64 N 5.11 -0.23 -3.02 2.79 -0.04 -1.26 -1.95 135.00 136.39 2h45 n PRO 64 Ca -0.12 -2.46 -0.21 0.00 -0.04 0.00 0.00 63.50 60.67 2h45 n PRO 64 Cb 0.42 -0.72 0.04 0.00 -0.04 0.00 0.00 33.50 33.20 2h45 n PRO 64 CO 0.00 0.00 0.00 -0.25 -0.04 0.00 0.00 175.50 175.21 2h45 n ASP 65 N -3.04 -5.85 -4.88 3.54 8.00 -1.25 -4.92 116.55 108.14 2h45 n ASP 65 Ca 0.16 -0.29 -0.30 0.00 0.71 0.00 0.00 54.79 55.06 2h45 n ASP 65 Cb 0.55 -4.65 -0.04 0.00 -0.02 0.00 0.00 41.12 36.96 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 -6.28 4.03 -0.42 0.64 1.43 -0.78 -5.04 118.68 112.26 2h45 s LEU 66 Ca 0.31 0.95 -0.25 0.00 -1.03 0.00 0.00 54.13 54.11 2h45 s LEU 66 Cb -0.14 -3.76 0.02 0.00 0.03 0.00 0.00 46.19 42.34 2h45 s LEU 66 CO 0.38 -0.22 0.87 -0.76 0.23 0.00 0.00 176.35 176.85 2h45 s LEU 67 N -3.36 4.08 0.34 1.79 1.43 -1.26 -4.38 118.68 117.32 2h45 s LEU 67 Ca 0.48 0.20 -0.28 0.00 -1.03 0.00 0.00 54.13 53.50 2h45 s LEU 67 Cb -0.11 -3.12 -0.12 0.00 0.03 0.00 0.00 46.19 42.87 2h45 s LEU 67 CO 0.26 -0.92 1.32 -2.65 0.23 0.00 0.00 176.35 174.60 2h45 n PRO 68 N 6.84 2.21 -0.96 1.29 -0.02 -1.26 -2.25 135.00 140.85 2h45 n PRO 68 Ca 0.05 0.77 0.00 0.00 -2.02 0.00 0.00 63.50 62.30 2h45 n PRO 68 Cb 0.48 -2.38 0.00 0.00 -0.02 0.00 0.00 33.50 31.58 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 0.78 0.42 3.28 -1.23 0.00 0.75 -5.03 105.19 104.16 2h45 n GLY 69 Ca 0.04 -0.93 -0.24 0.00 0.00 0.00 0.00 46.02 44.89 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 -1.70 1.18 -0.17 1.61 1.81 -0.96 -4.93 118.95 115.80 2h45 s ARG 70 Ca 0.00 -1.11 -0.10 0.00 -1.72 0.00 0.00 55.73 52.81 2h45 s ARG 70 Cb 0.00 -1.41 -0.05 0.00 -0.45 0.00 0.00 34.95 33.04 2h45 s ARG 70 CO 0.00 0.34 0.16 0.21 -0.68 0.00 0.00 175.30 175.33 2h45 s LYS 71 N -1.73 4.02 0.13 3.54 2.20 -1.26 -1.71 119.74 124.94 2h45 s LYS 71 Ca 0.07 -0.14 0.10 0.00 -0.36 0.00 0.00 55.97 55.63 2h45 s LYS 71 Cb -0.10 -3.36 -0.04 0.00 -1.51 0.00 0.00 37.83 32.82 2h45 s LYS 71 CO 0.04 0.41 -0.25 0.71 -0.36 0.00 0.00 175.35 175.90 2h45 s TYR 72 N 0.03 2.15 -0.21 4.03 1.51 -0.47 -0.25 117.35 124.14 2h45 s TYR 72 Ca 0.11 -0.39 -0.06 0.00 -1.01 0.00 0.00 57.07 55.72 2h45 s TYR 72 Cb -0.12 -1.15 -0.03 0.00 -0.11 0.00 0.00 41.96 40.56 2h45 s TYR 72 CO 0.00 0.33 0.02 0.42 -1.11 0.00 0.00 175.55 175.21 2h45 s ILE 73 N -1.23 4.08 -0.14 2.71 1.01 0.97 -1.48 121.20 127.11 2h45 s ILE 73 Ca 0.13 -0.26 -0.03 0.00 0.00 0.00 0.00 60.65 60.49 2h45 s ILE 73 Cb -0.09 -2.86 -0.03 0.00 0.01 0.00 0.00 42.46 39.49 2h45 s ILE 73 CO 0.06 0.41 -0.05 -0.69 0.00 0.00 0.00 174.94 174.66 2h45 s VAL 74 N 1.13 3.75 -0.04 2.92 1.01 0.19 -2.23 120.40 127.13 2h45 s VAL 74 Ca 0.03 -0.42 0.01 0.00 0.00 0.00 0.00 61.98 61.60 2h45 s VAL 74 Cb -0.14 -2.62 0.02 0.00 0.00 0.00 0.00 36.38 33.64 2h45 s VAL 74 CO 0.02 0.51 -0.03 0.20 0.00 0.00 0.00 175.10 175.80 2h45 s ASN 75 N 0.19 0.88 -0.14 3.32 0.01 0.54 -0.27 114.94 119.47 2h45 s ASN 75 Ca -0.03 -0.11 -0.02 0.00 -0.71 0.00 0.00 52.86 51.99 2h45 s ASN 75 Cb -0.14 -0.40 -0.03 0.00 0.41 0.00 0.00 41.25 41.09 2h45 s ASN 75 CO 0.03 -0.07 -0.06 -0.69 -1.51 0.00 0.00 177.10 174.80 2h45 s VAL 76 N 1.00 3.74 0.03 1.60 1.01 0.12 -0.05 120.40 127.85 2h45 s VAL 76 Ca -0.10 -0.42 0.07 0.00 0.00 0.00 0.00 61.98 61.54 2h45 s VAL 76 Cb -0.14 -2.61 -0.02 0.00 0.00 0.00 0.00 36.38 33.60 2h45 s VAL 76 CO -0.01 0.51 -0.22 -0.31 0.00 0.00 0.00 175.10 175.08 2h45 s TYR 77 N 0.18 1.94 -0.14 5.22 1.51 0.67 -1.72 117.35 125.01 2h45 s TYR 77 Ca -0.03 -0.38 -0.08 0.00 -1.01 0.00 0.00 57.07 55.57 2h45 s TYR 77 Cb -0.14 -1.18 -0.04 0.00 -0.11 0.00 0.00 41.96 40.48 2h45 s TYR 77 CO 0.03 0.06 0.15 1.14 -1.11 0.00 0.00 175.55 175.83 2h45 s GLN 78 N -0.99 3.72 -0.24 -0.62 -2.07 -1.03 0.28 119.66 118.70 2h45 s GLN 78 Ca 0.08 -0.13 -0.10 0.00 -1.82 0.00 0.00 55.36 53.40 2h45 s GLN 78 Cb -0.09 -3.27 -0.05 0.00 -1.09 0.00 0.00 33.01 28.51 2h45 s GLN 78 CO 0.01 0.61 0.15 0.42 -1.32 0.00 0.00 175.29 175.16 2h45 s ILE 79 N -0.55 5.23 0.75 3.63 1.01 0.17 -3.03 121.20 128.41 2h45 s ILE 79 Ca 0.13 0.14 -0.07 0.00 0.00 0.00 0.00 60.65 60.85 2h45 s ILE 79 Cb -0.12 -3.45 0.09 0.00 0.01 0.00 0.00 42.46 39.00 2h45 s ILE 79 CO 0.03 0.33 1.06 -0.94 0.00 0.00 0.00 174.94 175.42 2h45 s SER 80 N 1.19 4.48 0.59 3.58 1.04 -0.75 0.47 113.70 124.30 2h45 s SER 80 Ca 0.07 0.31 0.32 0.00 0.48 0.00 0.00 55.95 57.13 2h45 s SER 80 Cb -0.14 -0.83 1.85 0.00 0.10 0.00 0.00 66.02 67.00 2h45 s SER 80 CO 0.05 -1.82 2.23 -0.33 0.98 0.00 0.00 173.24 174.36 2h45 h GLU 81 N -0.76 0.00 -0.02 4.02 4.39 -1.90 -0.28 114.58 120.03 2h45 h GLU 81 Ca -0.43 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.27 2h45 h GLU 81 Cb 1.30 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.95 2h45 h GLU 81 CO 0.54 0.03 -0.11 -0.40 -1.16 0.00 0.00 179.01 177.91 2h45 n ASP 82 N -3.62 1.81 0.00 1.42 5.68 -1.26 -4.93 116.55 115.64 2h45 n ASP 82 Ca -0.03 -1.49 0.00 0.00 -0.50 0.00 0.00 54.79 52.78 2h45 n ASP 82 Cb 0.12 0.09 0.00 0.00 -1.14 0.00 0.00 41.12 40.19 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 0.66 3.73 6.12 0.00 -0.12 -5.05 105.19 111.81 2h45 n GLY 83 Ca 0.15 -0.39 -0.40 0.00 0.00 0.00 0.00 46.02 45.38 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 -0.87 4.48 -0.07 1.61 0.41 -1.26 -4.77 118.70 118.22 2h45 s GLU 84 Ca 0.00 1.04 -0.02 0.00 -0.41 0.00 0.00 54.97 55.58 2h45 s GLU 84 Cb 0.00 -3.42 -0.04 0.00 -1.78 0.00 0.00 34.13 28.90 2h45 s GLU 84 CO 0.00 0.13 0.04 -0.65 -0.49 0.00 0.00 175.26 174.29 2h45 s GLN 85 N 0.49 3.07 -0.02 1.61 -0.21 -1.26 -1.82 119.66 121.52 2h45 s GLN 85 Ca 0.40 -0.38 0.01 0.00 0.02 0.00 0.00 55.36 55.41 2h45 s GLN 85 Cb -0.19 -2.87 0.01 0.00 1.00 0.00 0.00 33.01 30.96 2h45 s GLN 85 CO 0.22 0.70 -0.03 0.45 -2.12 0.00 0.00 175.29 174.51 2h45 s SER 86 N -1.08 0.61 -0.17 5.90 0.15 -1.17 -4.94 113.70 113.00 2h45 s SER 86 Ca 0.15 -0.08 -0.29 0.00 0.70 0.00 0.00 55.95 56.43 2h45 s SER 86 Cb -0.12 -0.23 -0.02 0.00 -1.71 0.00 0.00 66.02 63.94 2h45 s SER 86 CO 0.05 -0.03 1.43 -0.22 1.20 0.00 0.00 173.24 175.67 2h45 s LEU 87 N 0.57 4.12 -0.02 3.45 2.96 -1.26 -2.46 118.68 126.04 2h45 s LEU 87 Ca -0.06 1.75 0.11 0.00 -0.22 0.00 0.00 54.13 55.70 2h45 s LEU 87 Cb -0.10 -3.54 -0.17 0.00 0.50 0.00 0.00 46.19 42.89 2h45 s LEU 87 CO -0.01 -0.93 0.23 2.30 -1.32 0.00 0.00 176.35 176.62 2h45 n ILE 88 N 5.70 0.04 -3.66 6.68 -5.35 -0.70 -4.99 119.36 117.08 2h45 n ILE 88 Ca 0.16 -0.26 -0.07 0.00 -0.27 0.00 0.00 62.75 62.30 2h45 n ILE 88 Cb 0.45 0.19 -0.08 0.00 -1.74 0.00 0.00 39.64 38.46 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 -3.81 -0.64 -0.08 7.28 2.96 -1.19 -4.91 118.68 118.29 2h45 s LEU 89 Ca -0.04 1.18 -0.00 0.00 -0.22 0.00 0.00 54.13 55.05 2h45 s LEU 89 Cb 0.07 1.73 0.02 0.00 0.50 0.00 0.00 46.19 48.52 2h45 s LEU 89 CO 0.45 -0.22 -0.06 -0.55 -1.32 0.00 0.00 176.35 174.65 2h45 s SER 90 N 2.12 1.74 0.01 3.68 0.15 -1.26 0.15 113.70 120.30 2h45 s SER 90 Ca -0.06 -0.21 -0.20 0.00 0.70 0.00 0.00 55.95 56.17 2h45 s SER 90 Cb -0.10 -0.66 0.04 0.00 -1.71 0.00 0.00 66.02 63.60 2h45 s SER 90 CO -0.15 -0.11 0.46 0.28 1.20 0.00 0.00 173.24 174.91 2h45 s THR 91 N 1.50 0.04 0.18 6.45 -1.32 0.63 -5.01 115.64 118.10 2h45 s THR 91 Ca -0.00 -0.34 0.10 0.00 -1.21 0.00 0.00 61.69 60.24 2h45 s THR 91 Cb -0.13 -0.89 -0.04 0.00 -1.51 0.00 0.00 72.50 69.93 2h45 s THR 91 CO -0.04 -0.19 -0.20 -0.94 -2.21 0.00 0.00 174.62 171.04 2h45 s SER 92 N -1.69 3.68 0.07 8.08 1.04 -1.26 0.52 113.70 124.14 2h45 s SER 92 Ca -0.08 -0.75 -0.04 0.00 0.48 0.00 0.00 55.95 55.56 2h45 s SER 92 Cb -0.02 -0.40 -0.03 0.00 0.10 0.00 0.00 66.02 65.68 2h45 s SER 92 CO 0.02 0.13 0.06 -1.10 0.98 0.00 0.00 173.24 173.32 2h45 s GLN 93 N -2.59 0.73 -0.22 4.02 -0.21 -0.55 -4.97 119.66 115.87 2h45 s GLN 93 Ca 0.21 -1.14 0.01 0.00 0.02 0.00 0.00 55.36 54.45 2h45 s GLN 93 Cb -0.09 0.26 0.03 0.00 1.00 0.00 0.00 33.01 34.22 2h45 s GLN 93 CO 0.11 -0.18 -0.13 0.99 -2.12 0.00 0.00 175.29 173.95 2h45 s THR 94 N -3.91 2.35 -2.00 -0.19 2.01 -1.26 -1.36 115.64 111.27 2h45 s THR 94 Ca 0.08 -1.15 0.08 0.00 0.31 0.00 0.00 61.69 61.01 2h45 s THR 94 Cb 0.07 -2.16 0.22 0.00 0.01 0.00 0.00 72.50 70.64 2h45 s THR 94 CO -0.09 0.29 0.92 0.35 -0.69 0.00 0.00 174.62 175.39