#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 0.26 -2.28 1.61 -0.04 -1.26 -4.79 135.00 128.50 2h45 n PRO 2 Ca 0.00 0.00 -0.38 0.00 -0.04 0.00 0.00 63.50 63.08 2h45 n PRO 2 Cb 0.00 -1.10 -0.02 0.00 -0.04 0.00 0.00 33.50 32.34 2h45 n PRO 2 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 2h45 s LEU 3 N -0.20 4.18 0.00 1.53 2.01 -1.26 -3.01 118.68 121.93 2h45 s LEU 3 Ca 0.00 2.36 0.00 0.00 0.01 0.00 0.00 54.13 56.50 2h45 s LEU 3 Cb 0.00 -4.03 0.00 0.00 0.01 0.00 0.00 46.19 42.17 2h45 s LEU 3 CO 0.00 -0.69 0.00 0.61 1.01 0.00 0.00 176.35 177.28 2h45 n GLY 4 N 0.62 0.55 0.14 -3.19 0.00 -1.26 -4.90 105.19 97.14 2h45 n GLY 4 Ca 0.04 -0.14 0.14 0.00 0.00 0.00 0.00 46.02 46.06 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 0.26 0.54 0.00 1.61 3.41 -1.16 -4.68 113.62 113.60 2h45 n SER 5 Ca 0.00 -0.69 0.00 0.00 -0.26 0.00 0.00 58.87 57.92 2h45 n SER 5 Cb 0.00 -0.05 0.00 0.00 -0.26 0.00 0.00 64.21 63.90 2h45 n SER 5 CO 0.00 0.00 0.00 1.41 -0.16 0.00 0.00 175.04 176.29 2h45 n HIS 6 N -0.86 0.00 -1.28 7.33 8.25 -1.26 -4.57 115.22 122.83 2h45 n HIS 6 Ca 0.15 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.61 2h45 n HIS 6 Cb 0.27 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.38 2h45 n HIS 6 CO 0.00 0.00 0.00 1.28 0.64 0.00 0.00 176.34 178.26 2h45 n LEU 7 N 0.00 0.00 0.05 2.41 4.32 -1.26 -4.61 117.00 117.91 2h45 n LEU 7 Ca 0.00 0.14 0.09 0.00 -0.02 0.00 0.00 56.01 56.22 2h45 n LEU 7 Cb 0.00 -0.55 0.38 0.00 -1.62 0.00 0.00 43.42 41.62 2h45 n LEU 7 CO 0.00 0.00 0.78 0.52 -1.22 0.00 0.00 177.39 177.47 2h45 n VAL 8 N -1.25 0.93 0.00 4.08 0.31 -1.26 -4.81 118.33 116.33 2h45 n VAL 8 Ca 0.00 0.24 0.00 0.00 -0.01 0.00 0.00 64.34 64.57 2h45 n VAL 8 Cb 0.14 -1.06 0.00 0.00 -0.91 0.00 0.00 33.84 32.02 2h45 n VAL 8 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 2h45 n ALA 9 N -1.60 0.00 -2.77 3.52 0.00 -1.26 -4.84 120.51 113.56 2h45 n ALA 9 Ca 0.03 0.00 -0.36 0.00 0.00 0.00 0.00 53.44 53.11 2h45 n ALA 9 Cb 0.19 0.00 -0.08 0.00 0.00 0.00 0.00 19.45 19.56 2h45 n ALA 9 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 2h45 s THR 10 N -0.04 4.83 0.00 0.00 2.01 -1.26 -5.02 115.64 116.15 2h45 s THR 10 Ca 0.00 -0.05 0.00 0.00 0.31 0.00 0.00 61.69 61.95 2h45 s THR 10 Cb 0.00 -3.07 0.00 0.00 0.01 0.00 0.00 72.50 69.44 2h45 s THR 10 CO 0.00 0.60 0.00 -1.54 -0.69 0.00 0.00 174.62 172.99 2h45 n SER 11 N 2.19 0.00 -0.04 3.53 3.41 -1.26 -4.96 113.62 116.49 2h45 n SER 11 Ca -0.19 0.00 -0.15 0.00 -0.26 0.00 0.00 58.87 58.27 2h45 n SER 11 Cb 0.54 0.00 -0.08 0.00 -0.26 0.00 0.00 64.21 64.41 2h45 n SER 11 CO 0.00 0.00 0.00 -0.08 -0.16 0.00 0.00 175.04 174.80 2h45 h GLU 12 N 0.00 0.50 0.00 4.33 4.57 -2.03 -3.46 114.58 118.49 2h45 h GLU 12 Ca 0.00 -0.37 0.00 0.00 -1.18 0.00 0.00 59.36 57.81 2h45 h GLU 12 Cb 0.00 0.07 0.00 0.00 -0.16 0.00 0.00 28.75 28.66 2h45 h GLU 12 CO 0.00 1.00 0.00 0.43 -1.18 0.00 0.00 179.01 179.26 2h45 n SER 13 N -4.29 0.00 -4.36 1.04 7.64 -1.26 -4.82 113.62 107.56 2h45 n SER 13 Ca -0.07 0.00 -0.33 0.00 1.01 0.00 0.00 58.87 59.48 2h45 n SER 13 Cb 0.55 0.00 -0.15 0.00 -1.01 0.00 0.00 64.21 63.60 2h45 n SER 13 CO 0.00 0.00 0.00 -0.69 -3.01 0.00 0.00 175.04 171.34 2h45 s VAL 14 N 0.00 2.90 0.00 0.44 1.01 -1.26 -4.35 120.40 119.13 2h45 s VAL 14 Ca 0.00 -0.73 0.00 0.00 0.00 0.00 0.00 61.98 61.25 2h45 s VAL 14 Cb 0.00 -2.19 0.00 0.00 0.00 0.00 0.00 36.38 34.19 2h45 s VAL 14 CO 0.00 0.54 0.00 0.41 0.00 0.00 0.00 175.10 176.05 2h45 n THR 15 N 3.36 0.00 -1.36 3.92 -1.04 -1.26 -4.91 114.28 112.99 2h45 n THR 15 Ca -0.18 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 61.83 2h45 n THR 15 Cb 0.53 0.00 0.00 0.00 -1.82 0.00 0.00 70.33 69.04 2h45 n THR 15 CO 0.00 0.00 0.00 -0.62 -0.64 0.00 0.00 175.07 173.81 2h45 n GLU 16 N 0.00 -0.43 0.30 -2.82 -0.58 -1.26 -4.56 120.64 111.29 2h45 n GLU 16 Ca 0.00 -0.15 0.18 0.00 -0.42 0.00 0.00 57.16 56.78 2h45 n GLU 16 Cb 0.00 0.27 0.93 0.00 -0.57 0.00 0.00 31.44 32.07 2h45 n GLU 16 CO 0.00 0.00 0.00 0.82 -0.48 0.00 0.00 177.13 177.47 2h45 h ILE 17 N 1.01 0.17 -2.54 -3.67 2.04 -1.91 -2.62 117.51 109.99 2h45 h ILE 17 Ca 0.00 -0.28 -0.60 0.00 1.00 0.00 0.00 64.86 64.98 2h45 h ILE 17 Cb 0.00 1.23 0.08 0.00 -0.74 0.00 0.00 36.82 37.39 2h45 h ILE 17 CO 0.00 0.03 0.52 0.41 0.00 0.00 0.00 178.15 179.12 2h45 n THR 18 N -3.27 1.00 -1.33 -0.27 -1.04 -1.26 0.16 114.28 108.27 2h45 n THR 18 Ca -0.02 -0.25 -0.11 0.00 -2.04 0.00 0.00 64.05 61.63 2h45 n THR 18 Cb 0.18 -1.33 -0.05 0.00 -1.82 0.00 0.00 70.33 67.31 2h45 n THR 18 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 2h45 n ALA 19 N 1.72 -0.17 -2.32 2.41 0.00 -1.26 -1.86 120.51 119.03 2h45 n ALA 19 Ca 0.12 0.18 -0.21 0.00 0.00 0.00 0.00 53.44 53.54 2h45 n ALA 19 Cb 0.30 -1.50 -0.02 0.00 0.00 0.00 0.00 19.45 18.23 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 -0.54 -5.83 -4.72 0.00 3.41 0.43 -1.81 113.62 104.56 2h45 n SER 20 Ca -0.11 0.03 -0.42 0.00 -0.26 0.00 0.00 58.87 58.10 2h45 n SER 20 Cb 0.47 -4.86 -0.03 0.00 -0.26 0.00 0.00 64.21 59.53 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 -2.13 6.41 0.05 4.04 1.04 -0.77 -4.60 113.70 117.74 2h45 s SER 21 Ca 0.00 2.82 -0.08 0.00 0.48 0.00 0.00 55.95 59.17 2h45 s SER 21 Cb 0.00 -2.60 -0.05 0.00 0.10 0.00 0.00 66.02 63.47 2h45 s SER 21 CO 0.00 -0.96 0.34 -0.36 0.98 0.00 0.00 173.24 173.25 2h45 s PHE 22 N 1.31 3.58 -0.32 5.02 0.08 -0.74 -4.03 117.98 122.90 2h45 s PHE 22 Ca 0.75 0.69 0.04 0.00 0.12 0.00 0.00 56.93 58.53 2h45 s PHE 22 Cb -0.49 -2.08 0.09 0.00 -0.57 0.00 0.00 43.02 39.97 2h45 s PHE 22 CO 0.32 0.56 0.01 0.08 -0.10 0.00 0.00 175.22 176.09 2h45 s VAL 23 N -1.35 2.21 -0.07 -0.44 1.01 -1.26 0.24 120.40 120.74 2h45 s VAL 23 Ca 0.30 -2.12 0.03 0.00 0.00 0.00 0.00 61.98 60.19 2h45 s VAL 23 Cb -0.14 -2.55 -0.02 0.00 0.00 0.00 0.00 36.38 33.67 2h45 s VAL 23 CO 0.17 -0.44 -0.14 -0.69 0.00 0.00 0.00 175.10 174.01 2h45 s VAL 24 N 0.98 3.11 0.13 2.92 1.01 -0.91 -4.41 120.40 123.21 2h45 s VAL 24 Ca 0.05 -0.69 0.08 0.00 0.00 0.00 0.00 61.98 61.41 2h45 s VAL 24 Cb -0.19 -2.24 -0.04 0.00 0.00 0.00 0.00 36.38 33.91 2h45 s VAL 24 CO -0.07 0.58 -0.18 -0.94 0.00 0.00 0.00 175.10 174.49 2h45 s SER 25 N -0.51 2.39 0.09 3.32 1.04 -1.26 -1.64 113.70 117.13 2h45 s SER 25 Ca 0.07 -0.77 0.01 0.00 0.48 0.00 0.00 55.95 55.73 2h45 s SER 25 Cb -0.12 -0.12 -0.00 0.00 0.10 0.00 0.00 66.02 65.88 2h45 s SER 25 CO 0.02 -0.03 0.10 -2.67 0.98 0.00 0.00 173.24 171.63 2h45 n TRP 26 N 0.68 -0.47 -4.77 5.02 2.14 -0.72 -5.00 117.44 114.31 2h45 n TRP 26 Ca -0.16 -0.67 -0.33 0.00 2.07 0.00 0.00 57.50 58.41 2h45 n TRP 26 Cb 0.56 0.11 -0.14 0.00 -0.81 0.00 0.00 31.31 31.03 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 -2.45 3.11 0.42 -1.67 1.01 -1.26 -4.80 120.40 114.76 2h45 s VAL 27 Ca 0.09 -0.65 0.17 0.00 0.00 0.00 0.00 61.98 61.59 2h45 s VAL 27 Cb 0.00 -2.30 0.37 0.00 0.00 0.00 0.00 36.38 34.46 2h45 s VAL 27 CO 0.06 0.53 1.88 -1.28 0.00 0.00 0.00 175.10 176.29 2h45 h SER 28 N 6.54 0.40 0.00 3.32 0.87 -1.93 -3.44 113.55 119.31 2h45 h SER 28 Ca -0.28 0.03 0.00 0.00 -1.23 0.00 0.00 61.79 60.31 2h45 h SER 28 Cb 1.21 -0.04 0.00 0.00 -0.44 0.00 0.00 62.40 63.12 2h45 h SER 28 CO 0.55 0.17 0.00 0.00 -0.53 0.00 0.00 176.83 177.03 2h45 n ALA 29 N -2.52 0.00 -3.64 6.23 0.00 -1.26 -4.76 120.51 114.56 2h45 n ALA 29 Ca 0.18 0.00 -0.05 0.00 0.00 0.00 0.00 53.44 53.57 2h45 n ALA 29 Cb 0.65 -0.59 -0.07 0.00 0.00 0.00 0.00 19.45 19.43 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 -2.05 -0.56 0.00 0.00 0.01 -1.26 -5.01 113.70 104.82 2h45 s SER 30 Ca 0.00 0.94 0.17 0.00 1.31 0.00 0.00 55.95 58.37 2h45 s SER 30 Cb 0.00 1.15 0.58 0.00 0.21 0.00 0.00 66.02 67.96 2h45 s SER 30 CO 0.00 -0.15 1.44 0.47 0.41 0.00 0.00 173.24 175.41 2h45 n ASP 31 N 3.39 1.84 -0.39 2.44 8.00 -1.26 -3.56 116.55 127.01 2h45 n ASP 31 Ca -0.17 -1.83 0.12 0.00 0.71 0.00 0.00 54.79 53.62 2h45 n ASP 31 Cb 0.57 -0.16 0.22 0.00 -0.02 0.00 0.00 41.12 41.73 2h45 n ASP 31 CO 0.00 0.00 0.00 0.41 -0.39 0.00 0.00 177.20 177.22 2h45 n THR 32 N 0.46 0.00 -1.93 -3.53 -1.04 -1.26 -4.93 114.28 102.04 2h45 n THR 32 Ca 0.15 -0.20 -0.41 0.00 -2.04 0.00 0.00 64.05 61.54 2h45 n THR 32 Cb 0.33 0.79 -0.01 0.00 -1.82 0.00 0.00 70.33 69.62 2h45 n THR 32 CO 0.00 0.00 0.00 0.54 -0.64 0.00 0.00 175.07 174.97 2h45 s VAL 33 N -2.44 2.36 -0.71 12.58 0.11 -1.23 -2.82 120.40 128.25 2h45 s VAL 33 Ca 0.23 0.34 0.23 0.00 -2.93 0.00 0.00 61.98 59.85 2h45 s VAL 33 Cb 0.19 -3.22 -0.14 0.00 -1.53 0.00 0.00 36.38 31.68 2h45 s VAL 33 CO 0.52 0.07 1.01 -1.20 -3.33 0.00 0.00 175.10 172.17 2h45 n SER 34 N 1.11 0.64 0.00 3.54 7.64 1.66 -4.57 113.62 123.66 2h45 n SER 34 Ca 0.03 -0.38 0.00 0.00 1.01 0.00 0.00 58.87 59.52 2h45 n SER 34 Cb 0.40 0.85 0.00 0.00 -1.01 0.00 0.00 64.21 64.45 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 1.41 -0.55 3.29 0.23 0.00 -1.15 -3.24 105.19 105.18 2h45 n GLY 35 Ca 0.02 -1.02 -0.23 0.00 0.00 0.00 0.00 46.02 44.80 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 1.75 -0.11 1.61 0.08 0.38 0.35 117.98 120.04 2h45 s PHE 36 Ca 0.00 -0.44 0.00 0.00 0.12 0.00 0.00 56.93 56.61 2h45 s PHE 36 Cb 0.00 -0.93 0.02 0.00 -0.57 0.00 0.00 43.02 41.54 2h45 s PHE 36 CO 0.00 0.23 -0.09 0.50 -0.10 0.00 0.00 175.22 175.76 2h45 s ARG 37 N -2.19 1.67 -0.14 0.44 3.52 0.12 0.23 118.95 122.60 2h45 s ARG 37 Ca 0.09 -0.33 -0.04 0.00 -0.13 0.00 0.00 55.73 55.32 2h45 s ARG 37 Cb -0.09 -1.63 -0.03 0.00 -1.56 0.00 0.00 34.95 31.64 2h45 s ARG 37 CO 0.05 -0.21 0.01 0.08 -0.81 0.00 0.00 175.30 174.41 2h45 s VAL 38 N 1.50 4.30 -0.06 7.11 1.01 0.56 -0.43 120.40 134.39 2h45 s VAL 38 Ca 0.02 -0.22 0.05 0.00 0.00 0.00 0.00 61.98 61.82 2h45 s VAL 38 Cb -0.13 -2.88 -0.00 0.00 0.00 0.00 0.00 36.38 33.36 2h45 s VAL 38 CO -0.07 0.52 -0.20 -0.70 0.00 0.00 0.00 175.10 174.65 2h45 s GLU 39 N -0.00 2.19 -0.01 2.72 2.12 -0.05 -0.38 118.70 125.29 2h45 s GLU 39 Ca 0.03 -0.73 -0.00 0.00 0.36 0.00 0.00 54.97 54.63 2h45 s GLU 39 Cb -0.13 -1.83 0.01 0.00 0.26 0.00 0.00 34.13 32.44 2h45 s GLU 39 CO 0.02 0.27 0.01 1.52 -0.54 0.00 0.00 175.26 176.54 2h45 s TYR 40 N 0.05 0.00 0.08 5.30 1.13 -1.06 -0.74 117.35 122.12 2h45 s TYR 40 Ca -0.06 0.05 -0.10 0.00 -1.41 0.00 0.00 57.07 55.55 2h45 s TYR 40 Cb -0.13 -0.06 0.00 0.00 -1.10 0.00 0.00 41.96 40.67 2h45 s TYR 40 CO 0.04 -0.03 0.21 -1.83 -2.51 0.00 0.00 175.55 171.43 2h45 s GLU 41 N 0.31 0.84 0.11 -3.49 -1.05 -0.92 -2.46 118.70 112.04 2h45 s GLU 41 Ca -0.03 -0.86 -0.30 0.00 -0.15 0.00 0.00 54.97 53.63 2h45 s GLU 41 Cb -0.04 0.34 -0.07 0.00 -0.44 0.00 0.00 34.13 33.93 2h45 s GLU 41 CO -0.01 -0.27 1.17 -0.51 0.95 0.00 0.00 175.26 176.60 2h45 s LEU 42 N -2.70 4.41 0.17 1.83 1.43 -1.26 0.17 118.68 122.73 2h45 s LEU 42 Ca 0.03 2.07 0.26 0.00 -1.03 0.00 0.00 54.13 55.46 2h45 s LEU 42 Cb 0.03 -3.59 0.91 0.00 0.03 0.00 0.00 46.19 43.57 2h45 s LEU 42 CO -0.10 -0.39 1.78 -1.54 0.23 0.00 0.00 176.35 176.33 2h45 n SER 43 N 3.27 0.60 0.00 2.29 3.41 0.18 -2.00 113.62 121.37 2h45 n SER 43 Ca 0.06 0.58 0.00 0.00 -0.26 0.00 0.00 58.87 59.25 2h45 n SER 43 Cb 0.46 -0.73 0.00 0.00 -0.26 0.00 0.00 64.21 63.68 2h45 n SER 43 CO 0.00 0.00 0.00 -0.62 -0.16 0.00 0.00 175.04 174.26 2h45 n GLU 44 N -2.09 0.00 -0.02 4.33 1.02 -1.26 -4.64 120.64 117.98 2h45 n GLU 44 Ca 0.05 0.02 0.04 0.00 -0.02 0.00 0.00 57.16 57.25 2h45 n GLU 44 Cb 0.36 -0.37 0.40 0.00 -0.02 0.00 0.00 31.44 31.82 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 0.58 -0.21 3.49 4.39 -1.92 -3.46 114.58 117.45 2h45 h GLU 45 Ca 0.00 -0.04 -0.09 0.00 0.34 0.00 0.00 59.36 59.57 2h45 h GLU 45 Cb 0.00 -0.13 -0.04 0.00 -0.10 0.00 0.00 28.75 28.48 2h45 h GLU 45 CO 0.00 0.39 -0.08 0.41 -1.16 0.00 0.00 179.01 178.57 2h45 n GLY 46 N -1.45 0.73 2.94 -3.84 0.00 -0.85 -4.99 105.19 97.73 2h45 n GLY 46 Ca 0.04 -0.70 -0.26 0.00 0.00 0.00 0.00 46.02 45.10 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 0.93 -2.66 -4.77 1.61 2.03 -1.26 -4.79 116.55 107.64 2h45 n ASP 47 Ca -0.04 -0.03 -0.41 0.00 0.52 0.00 0.00 54.79 54.83 2h45 n ASP 47 Cb 0.17 -0.54 -0.02 0.00 -0.72 0.00 0.00 41.12 40.00 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 -2.17 4.34 0.42 -0.67 -1.05 -1.26 -4.59 118.70 113.72 2h45 s GLU 48 Ca 0.27 2.19 -0.23 0.00 -0.15 0.00 0.00 54.97 57.04 2h45 s GLU 48 Cb 0.05 -3.05 -0.08 0.00 -0.44 0.00 0.00 34.13 30.61 2h45 s GLU 48 CO 0.45 -0.19 1.09 -1.25 0.95 0.00 0.00 175.26 176.30 2h45 s PRO 49 N -1.82 4.00 0.07 -4.83 0.04 -1.26 -4.85 135.00 126.36 2h45 s PRO 49 Ca 0.49 1.59 0.06 0.00 0.04 0.00 0.00 61.00 63.19 2h45 s PRO 49 Cb -0.39 -2.47 -0.04 0.00 0.04 0.00 0.00 34.50 31.64 2h45 s PRO 49 CO 0.52 -0.30 -0.11 -0.65 0.04 0.00 0.00 177.00 176.50 2h45 s GLN 50 N -2.61 2.20 -0.04 4.56 1.11 -1.03 -4.96 119.66 118.89 2h45 s GLN 50 Ca 0.60 -0.96 0.06 0.00 0.01 0.00 0.00 55.36 55.07 2h45 s GLN 50 Cb -0.24 -2.32 -0.01 0.00 -1.01 0.00 0.00 33.01 29.43 2h45 s GLN 50 CO 0.30 0.53 -0.22 0.71 0.01 0.00 0.00 175.29 176.62 2h45 s TYR 51 N -1.12 2.09 -0.11 0.91 2.02 -1.26 -2.55 117.35 117.33 2h45 s TYR 51 Ca 0.19 -0.58 0.03 0.00 -0.37 0.00 0.00 57.07 56.35 2h45 s TYR 51 Cb -0.11 -1.38 0.00 0.00 -0.40 0.00 0.00 41.96 40.08 2h45 s TYR 51 CO 0.11 -0.17 -0.23 -0.51 -1.57 0.00 0.00 175.55 173.19 2h45 s LEU 52 N -0.16 2.06 -0.19 -1.29 1.43 0.49 -4.93 118.68 116.10 2h45 s LEU 52 Ca -0.01 -0.56 -0.09 0.00 -1.03 0.00 0.00 54.13 52.43 2h45 s LEU 52 Cb -0.12 -1.38 -0.05 0.00 0.03 0.00 0.00 46.19 44.67 2h45 s LEU 52 CO 0.02 0.12 0.12 -1.81 0.23 0.00 0.00 176.35 175.04 2h45 s ASP 53 N 0.53 6.12 0.15 2.29 1.01 -1.26 -0.33 116.67 125.18 2h45 s ASP 53 Ca -0.15 0.22 0.07 0.00 0.71 0.00 0.00 52.55 53.40 2h45 s ASP 53 Cb -0.17 -2.06 -0.04 0.00 1.01 0.00 0.00 42.92 41.66 2h45 s ASP 53 CO 0.05 0.19 -0.15 -0.76 0.21 0.00 0.00 175.17 174.71 2h45 s LEU 54 N 0.28 2.44 0.71 1.23 1.43 0.14 -4.95 118.68 119.95 2h45 s LEU 54 Ca 0.08 -0.87 -0.14 0.00 -1.03 0.00 0.00 54.13 52.17 2h45 s LEU 54 Cb -0.11 -0.64 0.02 0.00 0.03 0.00 0.00 46.19 45.49 2h45 s LEU 54 CO -0.01 -0.13 1.12 -2.16 0.23 0.00 0.00 176.35 175.40 2h45 s PRO 55 N -2.92 2.50 0.27 1.29 0.04 -1.26 0.14 135.00 135.06 2h45 s PRO 55 Ca 0.13 1.41 0.17 0.00 0.04 0.00 0.00 61.00 62.76 2h45 s PRO 55 Cb -0.04 -1.91 0.95 0.00 0.04 0.00 0.00 34.50 33.53 2h45 s PRO 55 CO 0.04 -1.49 1.52 -1.13 0.04 0.00 0.00 177.00 175.98 2h45 n SER 56 N -2.78 0.45 -0.06 6.66 3.41 -1.20 0.57 113.62 120.67 2h45 n SER 56 Ca 0.11 0.69 0.12 0.00 -0.26 0.00 0.00 58.87 59.53 2h45 n SER 56 Cb 0.52 -0.74 0.28 0.00 -0.26 0.00 0.00 64.21 64.01 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 -2.12 0.00 -2.97 6.66 -2.24 -1.26 -4.86 114.28 107.50 2h45 n THR 57 Ca -0.01 -0.03 -0.40 0.00 -2.27 0.00 0.00 64.05 61.34 2h45 n THR 57 Cb 0.07 0.28 -0.05 0.00 -2.10 0.00 0.00 70.33 68.53 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 -2.88 3.34 -0.02 6.98 0.00 0.19 -4.93 121.76 124.43 2h45 s ALA 58 Ca 0.14 0.27 0.03 0.00 0.00 0.00 0.00 51.96 52.40 2h45 s ALA 58 Cb 0.18 -3.02 0.04 0.00 0.00 0.00 0.00 23.12 20.32 2h45 s ALA 58 CO 0.66 -0.01 0.86 0.25 0.00 0.00 0.00 175.76 177.52 2h45 n THR 59 N 3.16 0.69 -3.56 0.00 -2.24 -1.26 -4.87 114.28 106.19 2h45 n THR 59 Ca -0.01 -0.75 -0.14 0.00 -2.27 0.00 0.00 64.05 60.88 2h45 n THR 59 Cb 0.51 0.55 -0.06 0.00 -2.10 0.00 0.00 70.33 69.23 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 -0.96 -0.52 -0.07 3.42 1.04 -1.26 -1.76 113.70 113.59 2h45 s SER 60 Ca 0.05 0.63 -0.19 0.00 0.48 0.00 0.00 55.95 56.92 2h45 s SER 60 Cb 0.04 0.51 0.04 0.00 0.10 0.00 0.00 66.02 66.72 2h45 s SER 60 CO 0.00 -0.43 0.43 0.54 0.98 0.00 0.00 173.24 174.76 2h45 s VAL 61 N -0.95 0.03 -0.20 5.02 0.11 -0.65 -5.01 120.40 118.75 2h45 s VAL 61 Ca -0.05 -0.24 -0.08 0.00 -2.93 0.00 0.00 61.98 58.68 2h45 s VAL 61 Cb -0.01 -0.70 -0.04 0.00 -1.53 0.00 0.00 36.38 34.10 2h45 s VAL 61 CO 0.04 -0.13 0.09 0.21 -3.33 0.00 0.00 175.10 171.98 2h45 s ASN 62 N -0.86 5.73 -0.49 3.54 3.04 -1.26 -2.15 114.94 122.50 2h45 s ASN 62 Ca -0.09 0.07 -0.16 0.00 0.04 0.00 0.00 52.86 52.72 2h45 s ASN 62 Cb -0.04 -2.00 0.08 0.00 -1.54 0.00 0.00 41.25 37.75 2h45 s ASN 62 CO 0.04 0.13 0.44 -0.63 -3.04 0.00 0.00 177.10 174.05 2h45 s ILE 63 N 0.63 5.18 0.71 -5.21 1.01 0.14 -4.92 121.20 118.74 2h45 s ILE 63 Ca 0.05 -1.04 -0.03 0.00 0.00 0.00 0.00 60.65 59.62 2h45 s ILE 63 Cb -0.13 -4.18 0.10 0.00 0.01 0.00 0.00 42.46 38.27 2h45 s ILE 63 CO 0.01 -0.65 0.99 -2.16 0.00 0.00 0.00 174.94 173.14 2h45 s PRO 64 N 1.78 1.83 -1.34 2.79 0.04 -1.26 -1.79 135.00 137.05 2h45 s PRO 64 Ca 0.05 -0.79 -0.07 0.00 0.04 0.00 0.00 61.00 60.23 2h45 s PRO 64 Cb -0.24 -2.27 0.01 0.00 0.04 0.00 0.00 34.50 32.03 2h45 s PRO 64 CO 0.07 -1.38 0.92 -0.25 0.04 0.00 0.00 177.00 176.40 2h45 n ASP 65 N -2.87 -6.02 -4.83 6.66 8.00 -1.26 -4.97 116.55 111.26 2h45 n ASP 65 Ca 0.12 -0.42 -0.37 0.00 0.71 0.00 0.00 54.79 54.83 2h45 n ASP 65 Cb 0.60 -4.71 -0.06 0.00 -0.02 0.00 0.00 41.12 36.93 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 -6.67 4.43 0.03 0.64 1.43 -0.75 -5.05 118.68 112.74 2h45 s LEU 66 Ca 0.46 1.12 -0.30 0.00 -1.03 0.00 0.00 54.13 54.37 2h45 s LEU 66 Cb -0.20 -3.02 -0.04 0.00 0.03 0.00 0.00 46.19 42.96 2h45 s LEU 66 CO 0.56 0.20 1.03 -0.76 0.23 0.00 0.00 176.35 177.61 2h45 s LEU 67 N -1.52 4.39 0.00 1.79 1.43 -1.26 -4.21 118.68 119.29 2h45 s LEU 67 Ca 0.32 1.76 -0.07 0.00 -1.03 0.00 0.00 54.13 55.12 2h45 s LEU 67 Cb -0.17 -3.58 0.11 0.00 0.03 0.00 0.00 46.19 42.59 2h45 s LEU 67 CO 0.18 -0.28 0.25 -2.65 0.23 0.00 0.00 176.35 174.08 2h45 n PRO 68 N 3.71 -1.10 -1.30 1.29 -0.02 -1.26 -3.22 135.00 133.09 2h45 n PRO 68 Ca 0.06 -0.41 0.00 0.00 -2.02 0.00 0.00 63.50 61.13 2h45 n PRO 68 Cb 0.50 -0.75 0.00 0.00 -0.02 0.00 0.00 33.50 33.22 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 -1.01 0.00 3.18 -1.23 0.00 0.36 -4.78 105.19 101.71 2h45 n GLY 69 Ca 0.04 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.82 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 -0.90 1.25 -0.17 1.61 1.81 -1.20 -4.88 118.95 116.47 2h45 s ARG 70 Ca 0.00 -0.73 -0.08 0.00 -1.72 0.00 0.00 55.73 53.20 2h45 s ARG 70 Cb 0.00 -1.27 -0.05 0.00 -0.45 0.00 0.00 34.95 33.19 2h45 s ARG 70 CO 0.00 0.33 0.11 0.21 -0.68 0.00 0.00 175.30 175.27 2h45 s LYS 71 N -0.79 3.94 0.20 3.54 2.20 -1.26 0.15 119.74 127.73 2h45 s LYS 71 Ca 0.05 -0.24 0.11 0.00 -0.36 0.00 0.00 55.97 55.53 2h45 s LYS 71 Cb -0.07 -3.30 -0.04 0.00 -1.51 0.00 0.00 37.83 32.90 2h45 s LYS 71 CO 0.00 0.41 -0.22 0.71 -0.36 0.00 0.00 175.35 175.89 2h45 s TYR 72 N 0.03 2.18 -0.20 4.03 1.51 -0.11 0.48 117.35 125.28 2h45 s TYR 72 Ca 0.08 -0.38 -0.04 0.00 -1.01 0.00 0.00 57.07 55.72 2h45 s TYR 72 Cb -0.12 -1.05 -0.02 0.00 -0.11 0.00 0.00 41.96 40.67 2h45 s TYR 72 CO -0.00 0.50 -0.04 0.42 -1.11 0.00 0.00 175.55 175.32 2h45 s ILE 73 N -1.95 3.59 -0.10 2.71 1.01 0.13 -1.35 121.20 125.24 2h45 s ILE 73 Ca 0.21 -0.44 0.01 0.00 0.00 0.00 0.00 60.65 60.44 2h45 s ILE 73 Cb -0.07 -2.61 -0.02 0.00 0.01 0.00 0.00 42.46 39.77 2h45 s ILE 73 CO 0.10 0.44 -0.14 -0.69 0.00 0.00 0.00 174.94 174.66 2h45 s VAL 74 N 1.07 3.05 -0.06 2.92 1.01 0.12 -2.16 120.40 126.35 2h45 s VAL 74 Ca 0.01 -0.69 0.00 0.00 0.00 0.00 0.00 61.98 61.31 2h45 s VAL 74 Cb -0.15 -2.24 0.02 0.00 0.00 0.00 0.00 36.38 34.01 2h45 s VAL 74 CO 0.00 0.55 -0.05 0.20 0.00 0.00 0.00 175.10 175.81 2h45 s ASN 75 N -0.11 1.39 -0.15 3.32 0.01 0.08 -0.50 114.94 118.98 2h45 s ASN 75 Ca -0.02 -0.17 -0.04 0.00 -0.71 0.00 0.00 52.86 51.92 2h45 s ASN 75 Cb -0.14 -0.56 -0.03 0.00 0.41 0.00 0.00 41.25 40.93 2h45 s ASN 75 CO 0.04 -0.08 -0.01 -0.69 -1.51 0.00 0.00 177.10 174.84 2h45 s VAL 76 N 1.23 4.15 0.01 1.60 1.01 0.25 -0.87 120.40 127.77 2h45 s VAL 76 Ca -0.06 -0.27 0.08 0.00 0.00 0.00 0.00 61.98 61.73 2h45 s VAL 76 Cb -0.14 -2.82 -0.02 0.00 0.00 0.00 0.00 36.38 33.40 2h45 s VAL 76 CO -0.02 0.50 -0.24 -0.31 0.00 0.00 0.00 175.10 175.04 2h45 s TYR 77 N 0.19 2.08 -0.13 5.22 2.02 0.43 -1.58 117.35 125.58 2h45 s TYR 77 Ca -0.00 -0.39 -0.06 0.00 -0.37 0.00 0.00 57.07 56.25 2h45 s TYR 77 Cb -0.13 -1.29 -0.04 0.00 -0.40 0.00 0.00 41.96 40.09 2h45 s TYR 77 CO 0.02 0.04 0.08 1.14 -1.57 0.00 0.00 175.55 175.26 2h45 s GLN 78 N -0.88 3.45 -0.26 -0.62 -2.07 -0.79 0.13 119.66 118.62 2h45 s GLN 78 Ca 0.09 -0.26 -0.10 0.00 -1.82 0.00 0.00 55.36 53.27 2h45 s GLN 78 Cb -0.09 -3.08 -0.05 0.00 -1.09 0.00 0.00 33.01 28.70 2h45 s GLN 78 CO 0.01 0.63 0.16 0.42 -1.32 0.00 0.00 175.29 175.19 2h45 s ILE 79 N -0.63 5.17 0.73 3.63 1.01 0.16 -2.52 121.20 128.75 2h45 s ILE 79 Ca 0.12 0.12 -0.10 0.00 0.00 0.00 0.00 60.65 60.79 2h45 s ILE 79 Cb -0.12 -3.44 0.05 0.00 0.01 0.00 0.00 42.46 38.96 2h45 s ILE 79 CO 0.02 0.29 1.09 -0.94 0.00 0.00 0.00 174.94 175.40 2h45 s SER 80 N 1.52 4.92 0.64 3.58 1.04 0.11 0.47 113.70 125.98 2h45 s SER 80 Ca 0.07 0.77 0.35 0.00 0.48 0.00 0.00 55.95 57.62 2h45 s SER 80 Cb -0.15 -1.43 1.97 0.00 0.10 0.00 0.00 66.02 66.51 2h45 s SER 80 CO 0.08 -1.60 2.19 -0.33 0.98 0.00 0.00 173.24 174.56 2h45 h GLU 81 N -0.75 0.00 -0.02 4.02 5.08 -1.86 0.43 114.58 121.49 2h45 h GLU 81 Ca -0.45 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 57.91 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 0.63 0.00 -0.03 -0.40 -1.00 0.00 0.00 179.01 178.21 2h45 n ASP 82 N -3.34 1.86 0.00 1.42 5.68 -1.26 -4.92 116.55 115.99 2h45 n ASP 82 Ca -0.01 -1.58 0.00 0.00 -0.50 0.00 0.00 54.79 52.69 2h45 n ASP 82 Cb 0.21 0.02 0.00 0.00 -1.14 0.00 0.00 41.12 40.21 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 1.24 0.68 3.76 6.12 0.00 0.15 -5.05 105.19 112.09 2h45 n GLY 83 Ca 0.17 -0.13 -0.40 0.00 0.00 0.00 0.00 46.02 45.66 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 -0.55 4.61 -0.05 1.61 0.41 -1.25 -4.72 118.70 118.76 2h45 s GLU 84 Ca 0.00 1.22 -0.00 0.00 -0.41 0.00 0.00 54.97 55.78 2h45 s GLU 84 Cb 0.00 -3.29 -0.03 0.00 -1.78 0.00 0.00 34.13 29.03 2h45 s GLU 84 CO 0.00 0.49 0.01 -0.65 -0.49 0.00 0.00 175.26 174.62 2h45 s GLN 85 N -0.89 2.92 -0.01 1.61 -0.21 -1.26 -0.71 119.66 121.11 2h45 s GLN 85 Ca 0.38 -0.49 0.01 0.00 0.02 0.00 0.00 55.36 55.27 2h45 s GLN 85 Cb -0.23 -2.75 0.01 0.00 1.00 0.00 0.00 33.01 31.04 2h45 s GLN 85 CO 0.27 0.67 -0.01 0.45 -2.12 0.00 0.00 175.29 174.55 2h45 s SER 86 N -1.21 0.29 -0.18 5.90 0.15 -1.05 -4.92 113.70 112.69 2h45 s SER 86 Ca 0.16 -0.03 -0.29 0.00 0.70 0.00 0.00 55.95 56.50 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 0.06 -0.03 1.37 -0.22 1.20 0.00 0.00 173.24 175.62 2h45 s LEU 87 N 0.45 4.12 -0.03 3.45 2.96 -1.26 -1.88 118.68 126.48 2h45 s LEU 87 Ca -0.04 1.69 0.09 0.00 -0.22 0.00 0.00 54.13 55.65 2h45 s LEU 87 Cb -0.07 -3.54 -0.14 0.00 0.50 0.00 0.00 46.19 42.94 2h45 s LEU 87 CO -0.01 -0.90 0.17 2.30 -1.32 0.00 0.00 176.35 176.60 2h45 n ILE 88 N 5.65 0.15 -3.66 6.68 -5.35 -0.61 -4.99 119.36 117.22 2h45 n ILE 88 Ca 0.15 -0.26 -0.07 0.00 -0.27 0.00 0.00 62.75 62.29 2h45 n ILE 88 Cb 0.45 0.02 -0.08 0.00 -1.74 0.00 0.00 39.64 38.29 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 -3.92 -0.66 -0.08 7.28 2.96 -1.21 -4.81 118.68 118.24 2h45 s LEU 89 Ca -0.04 1.19 -0.01 0.00 -0.22 0.00 0.00 54.13 55.05 2h45 s LEU 89 Cb 0.05 1.76 0.03 0.00 0.50 0.00 0.00 46.19 48.53 2h45 s LEU 89 CO 0.40 -0.22 0.01 -0.55 -1.32 0.00 0.00 176.35 174.67 2h45 s SER 90 N 2.13 1.67 0.08 3.68 0.15 -1.26 0.84 113.70 120.99 2h45 s SER 90 Ca -0.06 -0.13 -0.12 0.00 0.70 0.00 0.00 55.95 56.33 2h45 s SER 90 Cb -0.10 -0.44 0.02 0.00 -1.71 0.00 0.00 66.02 63.79 2h45 s SER 90 CO -0.16 -0.21 0.29 0.28 1.20 0.00 0.00 173.24 174.65 2h45 s THR 91 N 1.97 0.10 0.19 6.45 -1.32 0.34 -4.99 115.64 118.38 2h45 s THR 91 Ca 0.05 -0.84 0.10 0.00 -1.21 0.00 0.00 61.69 59.78 2h45 s THR 91 Cb -0.13 -1.15 -0.04 0.00 -1.51 0.00 0.00 72.50 69.67 2h45 s THR 91 CO -0.05 -0.46 -0.13 -0.94 -2.21 0.00 0.00 174.62 170.83 2h45 s SER 92 N -2.57 4.06 0.06 8.08 1.04 -1.26 0.16 113.70 123.27 2h45 s SER 92 Ca 0.01 -0.65 -0.03 0.00 0.48 0.00 0.00 55.95 55.75 2h45 s SER 92 Cb 0.02 -0.61 -0.03 0.00 0.10 0.00 0.00 66.02 65.50 2h45 s SER 92 CO -0.09 0.10 0.04 -1.10 0.98 0.00 0.00 173.24 173.17 2h45 s GLN 93 N -2.83 0.68 -0.23 4.02 -0.21 -0.46 -4.98 119.66 115.65 2h45 s GLN 93 Ca 0.24 -1.13 0.01 0.00 0.02 0.00 0.00 55.36 54.51 2h45 s GLN 93 Cb -0.08 0.25 0.04 0.00 1.00 0.00 0.00 33.01 34.21 2h45 s GLN 93 CO 0.14 -0.16 -0.14 0.99 -2.12 0.00 0.00 175.29 174.01 2h45 s THR 94 N -3.85 2.25 -2.00 -0.19 2.01 -1.26 -0.93 115.64 111.66 2h45 s THR 94 Ca 0.06 -1.26 0.09 0.00 0.31 0.00 0.00 61.69 60.89 2h45 s THR 94 Cb 0.07 -2.15 0.25 0.00 0.01 0.00 0.00 72.50 70.68 2h45 s THR 94 CO -0.10 0.23 0.97 0.35 -0.69 0.00 0.00 174.62 175.39