#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 1.79 -1.05 1.61 -0.04 -1.26 -4.66 135.00 131.39 2h45 n PRO 2 Ca 0.00 0.63 0.10 0.00 -0.04 0.00 0.00 63.50 64.19 2h45 n PRO 2 Cb 0.00 -2.13 -0.05 0.00 -0.04 0.00 0.00 33.50 31.27 2h45 n PRO 2 CO 0.00 0.00 0.00 1.28 -0.04 0.00 0.00 175.50 176.74 2h45 n LEU 3 N 1.15 -0.57 0.00 1.53 4.77 -1.26 -4.87 117.00 117.74 2h45 n LEU 3 Ca 0.08 1.33 0.00 0.00 -0.03 0.00 0.00 56.01 57.39 2h45 n LEU 3 Cb 0.33 -2.65 0.00 0.00 -2.33 0.00 0.00 43.42 38.78 2h45 n LEU 3 CO 0.61 -1.35 0.00 0.61 -1.33 0.00 0.00 177.39 175.93 2h45 n GLY 4 N -3.67 0.65 0.31 -0.72 0.00 -1.26 -4.94 105.19 95.57 2h45 n GLY 4 Ca -0.05 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.98 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 0.70 -4.72 1.61 7.64 -1.26 -4.71 113.62 112.87 2h45 n SER 5 Ca 0.00 -2.02 -0.24 0.00 1.01 0.00 0.00 58.87 57.62 2h45 n SER 5 Cb 0.00 -0.27 -0.07 0.00 -1.01 0.00 0.00 64.21 62.86 2h45 n SER 5 CO 0.00 0.00 0.00 -1.38 -3.01 0.00 0.00 175.04 170.65 2h45 s HIS 6 N -1.52 2.64 0.00 1.43 -3.43 -1.26 -4.49 115.29 108.67 2h45 s HIS 6 Ca 0.02 -0.47 0.00 0.00 -0.80 0.00 0.00 55.06 53.81 2h45 s HIS 6 Cb 0.02 -1.76 0.00 0.00 -1.43 0.00 0.00 32.58 29.41 2h45 s HIS 6 CO 0.01 0.29 0.00 -0.11 -2.00 0.00 0.00 174.74 172.93 2h45 n LEU 7 N -1.17 0.42 -0.20 5.38 7.94 -1.26 -4.57 117.00 123.54 2h45 n LEU 7 Ca -0.02 0.00 0.09 0.00 -1.11 0.00 0.00 56.01 54.97 2h45 n LEU 7 Cb 0.63 -0.89 0.15 0.00 0.53 0.00 0.00 43.42 43.84 2h45 n LEU 7 CO 0.44 -0.21 0.51 1.33 -1.11 0.00 0.00 177.39 178.35 2h45 n VAL 8 N -2.00 1.89 -0.56 1.96 0.24 -1.26 -4.61 118.33 113.98 2h45 n VAL 8 Ca 0.00 -2.39 -0.25 0.00 -2.04 0.00 0.00 64.34 59.66 2h45 n VAL 8 Cb 0.00 -0.21 0.17 0.00 -1.47 0.00 0.00 33.84 32.33 2h45 n VAL 8 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 2h45 n ALA 9 N -1.32 -2.48 -1.90 2.33 0.00 -1.25 -4.91 120.51 110.98 2h45 n ALA 9 Ca 0.16 -1.22 -0.29 0.00 0.00 0.00 0.00 53.44 52.10 2h45 n ALA 9 Cb 0.66 -1.16 0.09 0.00 0.00 0.00 0.00 19.45 19.03 2h45 n ALA 9 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.50 178.45 2h45 s THR 10 N -2.13 2.13 0.00 0.00 -4.23 -1.26 -3.78 115.64 106.37 2h45 s THR 10 Ca 0.46 0.01 0.00 0.00 -1.18 0.00 0.00 61.69 60.97 2h45 s THR 10 Cb -0.08 -3.03 0.00 0.00 1.34 0.00 0.00 72.50 70.73 2h45 s THR 10 CO 0.48 -0.04 0.00 -1.54 -0.54 0.00 0.00 174.62 172.98 2h45 n SER 11 N -3.26 0.00 0.31 3.99 3.41 -1.26 -1.14 113.62 115.67 2h45 n SER 11 Ca 0.08 0.00 0.17 0.00 -0.26 0.00 0.00 58.87 58.86 2h45 n SER 11 Cb 0.61 0.00 1.01 0.00 -0.26 0.00 0.00 64.21 65.57 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 0.00 0.00 4.33 3.07 -2.01 -3.44 114.58 116.53 2h45 h GLU 12 Ca 0.00 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.86 2h45 h GLU 12 Cb 0.00 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 27.91 2h45 h GLU 12 CO 0.00 0.00 0.00 -1.13 -1.40 0.00 0.00 179.01 176.48 2h45 n SER 13 N -3.63 0.00 -4.42 1.42 3.41 -0.29 -4.70 113.62 105.41 2h45 n SER 13 Ca -0.03 0.00 -0.33 0.00 -0.26 0.00 0.00 58.87 58.25 2h45 n SER 13 Cb 0.08 0.00 -0.13 0.00 -0.26 0.00 0.00 64.21 63.89 2h45 n SER 13 CO 0.00 0.00 0.00 -0.69 -0.16 0.00 0.00 175.04 174.19 2h45 s VAL 14 N 0.00 3.40 0.00 -3.33 1.01 -1.26 -3.84 120.40 116.38 2h45 s VAL 14 Ca 0.00 -0.53 0.00 0.00 0.00 0.00 0.00 61.98 61.45 2h45 s VAL 14 Cb 0.00 -2.46 0.00 0.00 0.00 0.00 0.00 36.38 33.92 2h45 s VAL 14 CO 0.00 0.51 0.00 0.41 0.00 0.00 0.00 175.10 176.02 2h45 n THR 15 N 3.57 0.00 -3.35 3.92 -1.04 -1.26 -5.04 114.28 111.07 2h45 n THR 15 Ca -0.18 0.00 -0.24 0.00 -2.04 0.00 0.00 64.05 61.59 2h45 n THR 15 Cb 0.53 0.00 0.01 0.00 -1.82 0.00 0.00 70.33 69.05 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 -1.32 0.00 -2.82 1.02 -1.26 -4.94 120.64 111.32 2h45 n GLU 16 Ca 0.00 0.76 0.00 0.00 -0.02 0.00 0.00 57.16 57.90 2h45 n GLU 16 Cb 0.00 -1.68 0.00 0.00 -0.02 0.00 0.00 31.44 29.74 2h45 n GLU 16 CO 0.00 0.00 0.00 -0.89 1.18 0.00 0.00 177.13 177.42 2h45 n ILE 17 N -1.51 0.00 -2.26 -3.67 5.41 -0.78 -4.24 119.36 112.30 2h45 n ILE 17 Ca -0.20 0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.55 2h45 n ILE 17 Cb 0.55 0.00 0.00 0.00 -0.71 0.00 0.00 39.64 39.48 2h45 n ILE 17 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 176.55 176.96 2h45 n THR 18 N 0.00 -0.99 -1.77 1.39 -1.04 -1.26 0.30 114.28 110.91 2h45 n THR 18 Ca 0.00 0.14 -0.05 0.00 -2.04 0.00 0.00 64.05 62.10 2h45 n THR 18 Cb 0.00 -1.91 -0.01 0.00 -1.82 0.00 0.00 70.33 66.59 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 1.67 -0.13 -1.78 2.41 0.00 -1.26 -2.43 120.51 118.98 2h45 n ALA 19 Ca 0.00 0.06 -0.17 0.00 0.00 0.00 0.00 53.44 53.33 2h45 n ALA 19 Cb 0.14 -0.93 -0.05 0.00 0.00 0.00 0.00 19.45 18.61 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 1.01 -4.62 -4.72 0.00 3.41 -1.08 -1.85 113.62 105.77 2h45 n SER 20 Ca -0.06 0.31 -0.43 0.00 -0.26 0.00 0.00 58.87 58.43 2h45 n SER 20 Cb 0.42 -4.07 -0.01 0.00 -0.26 0.00 0.00 64.21 60.28 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 -1.24 3.34 -4.86 4.04 3.41 0.89 -4.56 113.62 114.65 2h45 n SER 21 Ca -0.18 1.17 -0.33 0.00 -0.26 0.00 0.00 58.87 59.28 2h45 n SER 21 Cb 0.59 -1.53 -0.05 0.00 -0.26 0.00 0.00 64.21 62.95 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 -0.40 3.44 -0.28 7.33 0.40 -0.57 -1.87 117.98 126.04 2h45 s PHE 22 Ca 0.62 0.27 -0.01 0.00 -0.60 0.00 0.00 56.93 57.21 2h45 s PHE 22 Cb -0.55 -1.77 0.08 0.00 0.51 0.00 0.00 43.02 41.29 2h45 s PHE 22 CO 0.54 0.60 0.06 0.08 0.70 0.00 0.00 175.22 177.19 2h45 s VAL 23 N -1.33 1.03 -0.07 -0.44 1.01 -1.26 0.45 120.40 119.79 2h45 s VAL 23 Ca 0.28 -1.27 0.03 0.00 0.00 0.00 0.00 61.98 61.01 2h45 s VAL 23 Cb -0.12 -1.64 -0.02 0.00 0.00 0.00 0.00 36.38 34.59 2h45 s VAL 23 CO 0.19 -0.48 -0.13 -0.69 0.00 0.00 0.00 175.10 173.99 2h45 s VAL 24 N 1.57 3.12 0.10 2.92 1.01 -0.89 -4.96 120.40 123.28 2h45 s VAL 24 Ca 0.05 -0.69 0.07 0.00 0.00 0.00 0.00 61.98 61.41 2h45 s VAL 24 Cb -0.18 -2.24 -0.03 0.00 0.00 0.00 0.00 36.38 33.93 2h45 s VAL 24 CO -0.17 0.58 -0.17 -0.94 0.00 0.00 0.00 175.10 174.40 2h45 s SER 25 N -0.55 2.19 0.00 3.32 1.04 -1.26 -1.48 113.70 116.96 2h45 s SER 25 Ca 0.08 -0.71 0.00 0.00 0.48 0.00 0.00 55.95 55.80 2h45 s SER 25 Cb -0.12 -0.10 0.00 0.00 0.10 0.00 0.00 66.02 65.90 2h45 s SER 25 CO 0.01 -0.03 0.00 -2.67 0.98 0.00 0.00 173.24 171.53 2h45 n TRP 26 N 0.94 -0.12 -4.20 5.02 2.14 -0.04 -4.99 117.44 116.19 2h45 n TRP 26 Ca -0.18 0.00 -0.24 0.00 2.07 0.00 0.00 57.50 59.15 2h45 n TRP 26 Cb 0.55 0.00 -0.17 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 -1.86 0.89 -0.36 -1.67 1.01 -1.26 -4.81 120.40 112.34 2h45 s VAL 27 Ca 0.00 -0.28 -0.41 0.00 0.00 0.00 0.00 61.98 61.29 2h45 s VAL 27 Cb 0.00 -0.88 -0.16 0.00 0.00 0.00 0.00 36.38 35.34 2h45 s VAL 27 CO 0.00 0.32 1.84 -1.54 0.00 0.00 0.00 175.10 175.72 2h45 n SER 28 N 4.35 1.94 -0.28 3.32 3.41 -1.26 -4.77 113.62 120.32 2h45 n SER 28 Ca -0.19 0.95 0.10 0.00 -0.26 0.00 0.00 58.87 59.47 2h45 n SER 28 Cb 0.51 -1.08 0.47 0.00 -0.26 0.00 0.00 64.21 63.85 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 6.08 2.57 -3.64 7.33 0.00 -1.26 -4.81 120.51 126.78 2h45 n ALA 29 Ca 0.33 -0.33 -0.08 0.00 0.00 0.00 0.00 53.44 53.36 2h45 n ALA 29 Cb 0.09 -1.20 -0.07 0.00 0.00 0.00 0.00 19.45 18.27 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 -1.60 -0.42 0.00 0.00 0.01 -1.26 -5.01 113.70 105.43 2h45 s SER 30 Ca 0.31 0.79 0.28 0.00 1.31 0.00 0.00 55.95 58.64 2h45 s SER 30 Cb 0.15 0.83 1.09 0.00 0.21 0.00 0.00 66.02 68.30 2h45 s SER 30 CO 0.24 -0.14 1.77 0.47 0.41 0.00 0.00 173.24 176.00 2h45 n ASP 31 N 2.25 1.03 -0.52 2.44 8.00 -1.26 -3.38 116.55 125.11 2h45 n ASP 31 Ca -0.13 -1.12 0.13 0.00 0.71 0.00 0.00 54.79 54.39 2h45 n ASP 31 Cb 0.56 0.02 0.38 0.00 -0.02 0.00 0.00 41.12 42.06 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 -0.37 0.00 -1.82 -3.53 -2.24 -1.26 -4.93 114.28 100.12 2h45 n THR 32 Ca 0.17 -0.27 -0.41 0.00 -2.27 0.00 0.00 64.05 61.27 2h45 n THR 32 Cb 0.31 0.71 -0.01 0.00 -2.10 0.00 0.00 70.33 69.25 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 -2.14 2.13 -0.47 2.28 0.11 -1.22 -3.24 120.40 117.86 2h45 s VAL 33 Ca 0.32 0.12 0.22 0.00 -2.93 0.00 0.00 61.98 59.71 2h45 s VAL 33 Cb 0.20 -3.08 -0.18 0.00 -1.53 0.00 0.00 36.38 31.79 2h45 s VAL 33 CO 0.38 0.02 0.86 -1.20 -3.33 0.00 0.00 175.10 171.83 2h45 n SER 34 N 1.36 0.52 0.00 3.54 7.64 0.72 -4.60 113.62 122.80 2h45 n SER 34 Ca 0.04 -0.21 0.00 0.00 1.01 0.00 0.00 58.87 59.71 2h45 n SER 34 Cb 0.39 1.13 0.00 0.00 -1.01 0.00 0.00 64.21 64.71 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 1.34 -0.62 3.31 0.23 0.00 -1.16 -2.89 105.19 105.40 2h45 n GLY 35 Ca 0.00 -1.00 -0.22 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 1.79 -0.04 1.61 0.08 0.39 0.28 117.98 120.09 2h45 s PHE 36 Ca 0.00 -0.45 0.02 0.00 0.12 0.00 0.00 56.93 56.62 2h45 s PHE 36 Cb 0.00 -0.93 0.01 0.00 -0.57 0.00 0.00 43.02 41.53 2h45 s PHE 36 CO 0.00 0.27 -0.08 0.50 -0.10 0.00 0.00 175.22 175.81 2h45 s ARG 37 N -2.42 1.10 -0.09 0.44 3.52 0.12 0.46 118.95 122.08 2h45 s ARG 37 Ca 0.12 -0.26 0.01 0.00 -0.13 0.00 0.00 55.73 55.47 2h45 s ARG 37 Cb -0.07 -1.00 -0.02 0.00 -1.56 0.00 0.00 34.95 32.29 2h45 s ARG 37 CO 0.05 0.02 -0.12 0.08 -0.81 0.00 0.00 175.30 174.53 2h45 s VAL 38 N 0.58 3.25 -0.05 7.11 1.01 0.71 -0.48 120.40 132.52 2h45 s VAL 38 Ca -0.09 -0.62 0.04 0.00 0.00 0.00 0.00 61.98 61.30 2h45 s VAL 38 Cb -0.13 -2.33 0.00 0.00 0.00 0.00 0.00 36.38 33.92 2h45 s VAL 38 CO 0.01 0.56 -0.16 -0.70 0.00 0.00 0.00 175.10 174.81 2h45 s GLU 39 N -0.21 1.79 -0.03 2.72 2.12 -0.69 -1.05 118.70 123.34 2h45 s GLU 39 Ca 0.01 -0.55 -0.05 0.00 0.36 0.00 0.00 54.97 54.74 2h45 s GLU 39 Cb -0.13 -1.51 0.01 0.00 0.26 0.00 0.00 34.13 32.75 2h45 s GLU 39 CO 0.03 0.17 0.12 1.52 -0.54 0.00 0.00 175.26 176.56 2h45 s TYR 40 N 0.24 -0.07 0.15 5.30 1.13 -1.10 -1.56 117.35 121.45 2h45 s TYR 40 Ca -0.08 0.17 -0.12 0.00 -1.41 0.00 0.00 57.07 55.63 2h45 s TYR 40 Cb -0.13 0.01 0.01 0.00 -1.10 0.00 0.00 41.96 40.75 2h45 s TYR 40 CO 0.03 -0.13 0.35 -1.83 -2.51 0.00 0.00 175.55 171.46 2h45 s GLU 41 N -0.38 1.15 -0.03 -3.49 -1.05 -1.13 -2.05 118.70 111.72 2h45 s GLU 41 Ca -0.05 -1.00 -0.30 0.00 -0.15 0.00 0.00 54.97 53.48 2h45 s GLU 41 Cb -0.03 0.42 -0.04 0.00 -0.44 0.00 0.00 34.13 34.04 2h45 s GLU 41 CO 0.00 -0.44 1.26 -0.51 0.95 0.00 0.00 175.26 176.52 2h45 s LEU 42 N -2.90 4.29 0.35 1.83 1.43 -1.25 -0.93 118.68 121.49 2h45 s LEU 42 Ca 0.11 1.91 0.06 0.00 -1.03 0.00 0.00 54.13 55.18 2h45 s LEU 42 Cb 0.02 -3.56 0.64 0.00 0.03 0.00 0.00 46.19 43.32 2h45 s LEU 42 CO -0.04 -0.61 1.88 0.77 0.23 0.00 0.00 176.35 178.57 2h45 h SER 43 N 7.52 0.41 0.00 2.29 4.64 -1.05 0.16 113.55 127.53 2h45 h SER 43 Ca -0.36 -0.08 0.00 0.00 -0.47 0.00 0.00 61.79 60.88 2h45 h SER 43 Cb 1.17 -0.11 0.00 0.00 -0.31 0.00 0.00 62.40 63.15 2h45 h SER 43 CO 0.88 0.52 0.00 -0.62 -0.87 0.00 0.00 176.83 176.74 2h45 n GLU 44 N -4.27 0.00 -0.08 4.77 1.02 -1.26 -4.51 120.64 116.31 2h45 n GLU 44 Ca 0.01 0.29 -0.00 0.00 -0.02 0.00 0.00 57.16 57.44 2h45 n GLU 44 Cb 0.26 -0.78 0.27 0.00 -0.02 0.00 0.00 31.44 31.18 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 0.70 0.00 3.49 5.08 -1.90 -3.46 114.58 118.49 2h45 h GLU 45 Ca 0.00 -0.11 0.00 0.00 -1.00 0.00 0.00 59.36 58.25 2h45 h GLU 45 Cb 0.00 -0.12 0.00 0.00 0.50 0.00 0.00 28.75 29.13 2h45 h GLU 45 CO 0.00 0.61 0.00 0.41 -1.00 0.00 0.00 179.01 179.03 2h45 n GLY 46 N -1.04 1.64 3.14 -3.84 0.00 0.56 -4.97 105.19 100.68 2h45 n GLY 46 Ca 0.04 -0.23 0.00 0.00 0.00 0.00 0.00 46.02 45.83 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 1.96 0.00 -4.57 1.61 2.03 -1.26 -3.95 116.55 112.37 2h45 n ASP 47 Ca 0.00 0.00 -0.34 0.00 0.52 0.00 0.00 54.79 54.97 2h45 n ASP 47 Cb 0.00 0.00 -0.11 0.00 -0.72 0.00 0.00 41.12 40.29 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 0.00 3.27 0.60 -0.67 -1.05 -1.26 -4.90 118.70 114.68 2h45 s GLU 48 Ca 0.00 -0.49 -0.19 0.00 -0.15 0.00 0.00 54.97 54.14 2h45 s GLU 48 Cb 0.00 -2.81 -0.03 0.00 -0.44 0.00 0.00 34.13 30.85 2h45 s GLU 48 CO 0.00 0.47 1.23 -1.25 0.95 0.00 0.00 175.26 176.66 2h45 s PRO 49 N -0.26 2.93 0.14 -4.83 0.04 -1.26 -4.83 135.00 126.93 2h45 s PRO 49 Ca 0.05 1.88 0.10 0.00 0.04 0.00 0.00 61.00 63.07 2h45 s PRO 49 Cb -0.13 -1.94 -0.04 0.00 0.04 0.00 0.00 34.50 32.44 2h45 s PRO 49 CO 0.02 -1.25 -0.25 -0.65 0.04 0.00 0.00 177.00 174.91 2h45 s GLN 50 N -3.31 1.36 -0.02 4.56 -0.21 -0.87 -4.97 119.66 116.20 2h45 s GLN 50 Ca 0.78 -1.35 0.05 0.00 0.02 0.00 0.00 55.36 54.86 2h45 s GLN 50 Cb -0.32 -1.75 -0.01 0.00 1.00 0.00 0.00 33.01 31.93 2h45 s GLN 50 CO 0.35 0.40 -0.17 0.71 -2.12 0.00 0.00 175.29 174.46 2h45 s TYR 51 N -1.25 1.56 -0.06 0.91 2.02 -1.26 -2.70 117.35 116.58 2h45 s TYR 51 Ca 0.14 -0.31 0.02 0.00 -0.37 0.00 0.00 57.07 56.55 2h45 s TYR 51 Cb -0.09 -1.01 0.01 0.00 -0.40 0.00 0.00 41.96 40.47 2h45 s TYR 51 CO 0.06 -0.04 -0.11 -0.51 -1.57 0.00 0.00 175.55 173.38 2h45 s LEU 52 N -0.35 1.61 -0.13 -1.29 1.43 -0.22 -4.95 118.68 114.77 2h45 s LEU 52 Ca 0.05 -0.28 -0.04 0.00 -1.03 0.00 0.00 54.13 52.83 2h45 s LEU 52 Cb -0.07 -0.78 -0.03 0.00 0.03 0.00 0.00 46.19 45.33 2h45 s LEU 52 CO -0.00 0.02 0.02 -1.81 0.23 0.00 0.00 176.35 174.81 2h45 s ASP 53 N 0.70 5.32 0.13 2.29 1.01 -1.26 -0.21 116.67 124.65 2h45 s ASP 53 Ca -0.14 0.08 0.06 0.00 0.71 0.00 0.00 52.55 53.25 2h45 s ASP 53 Cb -0.16 -1.74 -0.04 0.00 1.01 0.00 0.00 42.92 42.00 2h45 s ASP 53 CO 0.03 0.27 -0.13 -0.76 0.21 0.00 0.00 175.17 174.79 2h45 s LEU 54 N -0.20 2.43 0.80 1.23 1.43 0.17 -4.96 118.68 119.58 2h45 s LEU 54 Ca 0.06 -0.85 -0.10 0.00 -1.03 0.00 0.00 54.13 52.20 2h45 s LEU 54 Cb -0.12 -0.52 0.07 0.00 0.03 0.00 0.00 46.19 45.65 2h45 s LEU 54 CO 0.02 -0.18 1.10 -2.16 0.23 0.00 0.00 176.35 175.36 2h45 s PRO 55 N -2.88 2.04 0.19 1.29 0.04 -1.26 0.15 135.00 134.56 2h45 s PRO 55 Ca 0.11 1.24 0.10 0.00 0.04 0.00 0.00 61.00 62.49 2h45 s PRO 55 Cb -0.03 -1.87 0.56 0.00 0.04 0.00 0.00 34.50 33.20 2h45 s PRO 55 CO 0.03 -1.82 1.25 -1.13 0.04 0.00 0.00 177.00 175.37 2h45 n SER 56 N -3.63 0.27 -0.19 6.66 3.41 -1.14 0.83 113.62 119.82 2h45 n SER 56 Ca 0.10 0.56 0.12 0.00 -0.26 0.00 0.00 58.87 59.38 2h45 n SER 56 Cb 0.53 -0.57 0.19 0.00 -0.26 0.00 0.00 64.21 64.10 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 -1.85 0.00 -2.69 6.66 -2.24 -1.26 -4.86 114.28 108.04 2h45 n THR 57 Ca -0.01 -0.10 -0.42 0.00 -2.27 0.00 0.00 64.05 61.26 2h45 n THR 57 Cb 0.14 0.62 -0.03 0.00 -2.10 0.00 0.00 70.33 68.95 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 -2.71 3.18 -0.02 6.98 0.00 0.24 -4.90 121.76 124.53 2h45 s ALA 58 Ca 0.17 0.56 0.02 0.00 0.00 0.00 0.00 51.96 52.72 2h45 s ALA 58 Cb 0.18 -3.35 0.03 0.00 0.00 0.00 0.00 23.12 19.99 2h45 s ALA 58 CO 0.63 -0.24 0.82 0.25 0.00 0.00 0.00 175.76 177.22 2h45 n THR 59 N 3.87 0.56 -3.57 0.00 -2.24 -1.26 -4.85 114.28 106.78 2h45 n THR 59 Ca 0.06 -0.60 -0.13 0.00 -2.27 0.00 0.00 64.05 61.11 2h45 n THR 59 Cb 0.51 0.61 -0.06 0.00 -2.10 0.00 0.00 70.33 69.29 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 -0.82 -0.51 -0.05 3.42 1.04 -1.26 -0.86 113.70 114.66 2h45 s SER 60 Ca 0.04 0.67 -0.14 0.00 0.48 0.00 0.00 55.95 56.99 2h45 s SER 60 Cb 0.03 0.57 0.03 0.00 0.10 0.00 0.00 66.02 66.75 2h45 s SER 60 CO 0.00 -0.39 0.33 0.54 0.98 0.00 0.00 173.24 174.71 2h45 s VAL 61 N -0.79 0.04 -0.18 5.02 0.11 -0.55 -5.00 120.40 119.05 2h45 s VAL 61 Ca -0.04 -0.33 -0.05 0.00 -2.93 0.00 0.00 61.98 58.63 2h45 s VAL 61 Cb -0.01 -0.59 -0.03 0.00 -1.53 0.00 0.00 36.38 34.22 2h45 s VAL 61 CO 0.03 -0.18 -0.00 0.21 -3.33 0.00 0.00 175.10 171.83 2h45 s ASN 62 N -0.90 4.98 -0.45 3.54 3.04 -1.26 -2.11 114.94 121.79 2h45 s ASN 62 Ca -0.10 -0.11 -0.14 0.00 0.04 0.00 0.00 52.86 52.55 2h45 s ASN 62 Cb -0.04 -1.84 0.07 0.00 -1.54 0.00 0.00 41.25 37.90 2h45 s ASN 62 CO 0.03 0.13 0.35 -0.63 -3.04 0.00 0.00 177.10 173.94 2h45 s ILE 63 N 0.60 4.97 0.75 -5.21 1.01 0.17 -4.92 121.20 118.58 2h45 s ILE 63 Ca -0.01 -1.11 -0.05 0.00 0.00 0.00 0.00 60.65 59.49 2h45 s ILE 63 Cb -0.14 -3.96 0.12 0.00 0.01 0.00 0.00 42.46 38.49 2h45 s ILE 63 CO 0.02 -0.53 1.05 -2.16 0.00 0.00 0.00 174.94 173.32 2h45 s PRO 64 N 1.59 1.64 -1.37 2.79 0.04 -1.26 -1.50 135.00 136.93 2h45 s PRO 64 Ca 0.04 -0.77 -0.08 0.00 0.04 0.00 0.00 61.00 60.23 2h45 s PRO 64 Cb -0.23 -2.21 0.01 0.00 0.04 0.00 0.00 34.50 32.10 2h45 s PRO 64 CO 0.06 -1.54 1.06 -0.25 0.04 0.00 0.00 177.00 176.36 2h45 n ASP 65 N -3.00 -6.26 -4.88 6.66 8.00 -1.26 -4.96 116.55 110.85 2h45 n ASP 65 Ca 0.13 -0.48 -0.30 0.00 0.71 0.00 0.00 54.79 54.85 2h45 n ASP 65 Cb 0.60 -4.92 -0.04 0.00 -0.02 0.00 0.00 41.12 36.74 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 -7.05 3.98 -0.43 0.64 1.43 -0.77 -5.05 118.68 111.43 2h45 s LEU 66 Ca 0.52 0.97 -0.21 0.00 -1.03 0.00 0.00 54.13 54.38 2h45 s LEU 66 Cb -0.23 -3.80 0.02 0.00 0.03 0.00 0.00 46.19 42.21 2h45 s LEU 66 CO 0.65 -0.26 0.68 -0.76 0.23 0.00 0.00 176.35 176.89 2h45 s LEU 67 N -3.50 4.40 0.51 1.79 1.43 -1.26 -4.39 118.68 117.66 2h45 s LEU 67 Ca 0.48 -0.22 -0.23 0.00 -1.03 0.00 0.00 54.13 53.14 2h45 s LEU 67 Cb -0.11 -2.80 -0.06 0.00 0.03 0.00 0.00 46.19 43.25 2h45 s LEU 67 CO 0.28 -0.80 1.33 -2.65 0.23 0.00 0.00 176.35 174.74 2h45 n PRO 68 N 6.37 1.80 -0.99 1.29 -0.02 -1.26 -2.74 135.00 139.45 2h45 n PRO 68 Ca -0.00 0.65 0.00 0.00 -2.02 0.00 0.00 63.50 62.13 2h45 n PRO 68 Cb 0.48 -2.53 0.00 0.00 -0.02 0.00 0.00 33.50 31.43 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 0.76 0.42 3.19 -1.23 0.00 -1.17 -5.03 105.19 102.12 2h45 n GLY 69 Ca 0.09 -0.84 -0.21 0.00 0.00 0.00 0.00 46.02 45.06 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 -1.53 0.99 -0.14 1.61 1.81 -1.11 -4.96 118.95 115.61 2h45 s ARG 70 Ca 0.00 -0.90 -0.10 0.00 -1.72 0.00 0.00 55.73 53.01 2h45 s ARG 70 Cb 0.00 -1.05 -0.05 0.00 -0.45 0.00 0.00 34.95 33.41 2h45 s ARG 70 CO 0.00 0.25 0.20 0.21 -0.68 0.00 0.00 175.30 175.28 2h45 s LYS 71 N -1.44 3.88 0.17 3.54 2.20 -1.26 -1.84 119.74 124.98 2h45 s LYS 71 Ca 0.02 -0.05 0.11 0.00 -0.36 0.00 0.00 55.97 55.69 2h45 s LYS 71 Cb -0.09 -3.31 -0.04 0.00 -1.51 0.00 0.00 37.83 32.88 2h45 s LYS 71 CO 0.02 0.52 -0.24 0.71 -0.36 0.00 0.00 175.35 176.00 2h45 s TYR 72 N -0.33 2.20 -0.13 4.03 1.51 -0.48 -0.42 117.35 123.73 2h45 s TYR 72 Ca 0.14 -0.38 -0.01 0.00 -1.01 0.00 0.00 57.07 55.81 2h45 s TYR 72 Cb -0.12 -1.13 -0.02 0.00 -0.11 0.00 0.00 41.96 40.58 2h45 s TYR 72 CO 0.03 0.41 -0.09 0.42 -1.11 0.00 0.00 175.55 175.22 2h45 s ILE 73 N -1.51 3.45 -0.07 2.71 1.01 -0.11 -1.74 121.20 124.94 2h45 s ILE 73 Ca 0.17 -0.52 0.05 0.00 0.00 0.00 0.00 60.65 60.34 2h45 s ILE 73 Cb -0.08 -2.47 -0.01 0.00 0.01 0.00 0.00 42.46 39.90 2h45 s ILE 73 CO 0.08 0.52 -0.22 -0.69 0.00 0.00 0.00 174.94 174.63 2h45 s VAL 74 N 0.21 2.35 -0.06 2.92 1.01 0.15 -2.82 120.40 124.15 2h45 s VAL 74 Ca -0.05 -0.95 -0.00 0.00 0.00 0.00 0.00 61.98 60.97 2h45 s VAL 74 Cb -0.15 -1.89 0.03 0.00 0.00 0.00 0.00 36.38 34.37 2h45 s VAL 74 CO 0.04 0.57 -0.01 0.20 0.00 0.00 0.00 175.10 175.89 2h45 s ASN 75 N -0.13 1.31 -0.17 3.32 0.01 -0.60 -0.40 114.94 118.27 2h45 s ASN 75 Ca -0.04 -0.10 -0.07 0.00 -0.71 0.00 0.00 52.86 51.94 2h45 s ASN 75 Cb -0.14 -0.43 -0.04 0.00 0.41 0.00 0.00 41.25 41.05 2h45 s ASN 75 CO 0.04 -0.14 0.06 -0.69 -1.51 0.00 0.00 177.10 174.86 2h45 s VAL 76 N 1.56 4.81 -0.02 1.60 1.01 0.18 -1.69 120.40 127.84 2h45 s VAL 76 Ca -0.01 -0.03 0.07 0.00 0.00 0.00 0.00 61.98 62.01 2h45 s VAL 76 Cb -0.13 -3.16 -0.02 0.00 0.00 0.00 0.00 36.38 33.08 2h45 s VAL 76 CO -0.03 0.48 -0.22 -0.31 0.00 0.00 0.00 175.10 175.01 2h45 s TYR 77 N 0.23 2.05 -0.16 5.22 2.02 0.37 -1.41 117.35 125.67 2h45 s TYR 77 Ca 0.04 -0.43 -0.08 0.00 -0.37 0.00 0.00 57.07 56.23 2h45 s TYR 77 Cb -0.12 -1.33 -0.04 0.00 -0.40 0.00 0.00 41.96 40.07 2h45 s TYR 77 CO 0.00 -0.07 0.12 1.14 -1.57 0.00 0.00 175.55 175.17 2h45 s GLN 78 N -0.44 3.76 -0.24 -0.62 -2.07 -0.73 0.14 119.66 119.46 2h45 s GLN 78 Ca 0.06 -0.21 -0.12 0.00 -1.82 0.00 0.00 55.36 53.27 2h45 s GLN 78 Cb -0.10 -3.25 -0.05 0.00 -1.09 0.00 0.00 33.01 28.53 2h45 s GLN 78 CO -0.00 0.53 0.25 0.42 -1.32 0.00 0.00 175.29 175.17 2h45 s ILE 79 N -0.33 5.29 0.66 3.63 1.01 0.14 -2.26 121.20 129.34 2h45 s ILE 79 Ca 0.11 0.35 -0.08 0.00 0.00 0.00 0.00 60.65 61.03 2h45 s ILE 79 Cb -0.12 -3.58 0.03 0.00 0.01 0.00 0.00 42.46 38.80 2h45 s ILE 79 CO 0.01 0.29 1.00 -0.94 0.00 0.00 0.00 174.94 175.30 2h45 s SER 80 N 1.22 5.30 0.59 3.58 1.04 0.20 0.26 113.70 125.89 2h45 s SER 80 Ca 0.11 0.79 0.35 0.00 0.48 0.00 0.00 55.95 57.67 2h45 s SER 80 Cb -0.14 -1.61 1.88 0.00 0.10 0.00 0.00 66.02 66.25 2h45 s SER 80 CO 0.07 -1.32 2.05 -0.33 0.98 0.00 0.00 173.24 174.69 2h45 h GLU 81 N -0.47 0.00 -0.02 4.02 5.08 -1.89 0.46 114.58 121.77 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 1.27 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.52 2h45 h GLU 81 CO 0.62 0.00 -0.07 -0.40 -1.00 0.00 0.00 179.01 178.16 2h45 n ASP 82 N -2.82 1.66 0.00 1.42 5.68 -1.26 -4.92 116.55 116.31 2h45 n ASP 82 Ca -0.02 -1.47 0.00 0.00 -0.50 0.00 0.00 54.79 52.80 2h45 n ASP 82 Cb 0.17 0.04 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 1.24 0.64 3.81 6.12 0.00 0.16 -5.05 105.19 112.11 2h45 n GLY 83 Ca 0.17 -0.27 -0.37 0.00 0.00 0.00 0.00 46.02 45.55 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 -0.70 4.32 -0.07 1.61 0.41 -1.25 -4.77 118.70 118.25 2h45 s GLU 84 Ca 0.00 0.93 -0.01 0.00 -0.41 0.00 0.00 54.97 55.48 2h45 s GLU 84 Cb 0.00 -2.98 -0.03 0.00 -1.78 0.00 0.00 34.13 29.34 2h45 s GLU 84 CO 0.00 0.44 -0.02 -0.65 -0.49 0.00 0.00 175.26 174.54 2h45 s GLN 85 N -1.75 2.89 -0.03 1.61 -0.21 -1.26 -0.63 119.66 120.28 2h45 s GLN 85 Ca 0.41 -0.47 0.01 0.00 0.02 0.00 0.00 55.36 55.33 2h45 s GLN 85 Cb -0.18 -2.72 0.02 0.00 1.00 0.00 0.00 33.01 31.12 2h45 s GLN 85 CO 0.22 0.69 -0.04 0.45 -2.12 0.00 0.00 175.29 174.48 2h45 s SER 86 N -0.92 0.79 -0.17 5.90 0.15 -0.96 -4.92 113.70 113.57 2h45 s SER 86 Ca 0.14 -0.11 -0.29 0.00 0.70 0.00 0.00 55.95 56.38 2h45 s SER 86 Cb -0.11 -0.31 -0.02 0.00 -1.71 0.00 0.00 66.02 63.87 2h45 s SER 86 CO 0.03 -0.02 1.36 -0.22 1.20 0.00 0.00 173.24 175.59 2h45 s LEU 87 N 0.62 4.15 -0.02 3.45 2.96 -1.26 -1.77 118.68 126.80 2h45 s LEU 87 Ca -0.08 1.72 0.08 0.00 -0.22 0.00 0.00 54.13 55.64 2h45 s LEU 87 Cb -0.11 -3.54 -0.13 0.00 0.50 0.00 0.00 46.19 42.91 2h45 s LEU 87 CO -0.00 -0.87 0.17 2.30 -1.32 0.00 0.00 176.35 176.63 2h45 n ILE 88 N 5.58 0.08 -3.66 6.68 -5.35 -0.50 -5.00 119.36 117.19 2h45 n ILE 88 Ca 0.15 -0.22 -0.06 0.00 -0.27 0.00 0.00 62.75 62.35 2h45 n ILE 88 Cb 0.45 0.14 -0.07 0.00 -1.74 0.00 0.00 39.64 38.42 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 -3.75 -0.82 -0.09 7.28 2.96 -1.21 -4.93 118.68 118.13 2h45 s LEU 89 Ca -0.03 1.33 -0.01 0.00 -0.22 0.00 0.00 54.13 55.20 2h45 s LEU 89 Cb 0.05 1.98 0.03 0.00 0.50 0.00 0.00 46.19 48.75 2h45 s LEU 89 CO 0.36 -0.22 -0.04 -0.55 -1.32 0.00 0.00 176.35 174.57 2h45 s SER 90 N 2.25 1.86 0.06 3.68 0.15 -1.26 0.47 113.70 120.91 2h45 s SER 90 Ca -0.07 -0.20 -0.18 0.00 0.70 0.00 0.00 55.95 56.20 2h45 s SER 90 Cb -0.09 -0.66 0.04 0.00 -1.71 0.00 0.00 66.02 63.59 2h45 s SER 90 CO -0.17 -0.14 0.42 0.28 1.20 0.00 0.00 173.24 174.83 2h45 s THR 91 N 1.74 0.05 0.18 6.45 -1.32 0.47 -4.99 115.64 118.22 2h45 s THR 91 Ca 0.04 -0.45 0.10 0.00 -1.21 0.00 0.00 61.69 60.17 2h45 s THR 91 Cb -0.13 -0.99 -0.04 0.00 -1.51 0.00 0.00 72.50 69.84 2h45 s THR 91 CO -0.06 -0.25 -0.22 -0.94 -2.21 0.00 0.00 174.62 170.94 2h45 s SER 92 N -2.12 3.18 0.07 8.08 1.04 -1.26 0.30 113.70 122.99 2h45 s SER 92 Ca -0.04 -0.86 -0.09 0.00 0.48 0.00 0.00 55.95 55.44 2h45 s SER 92 Cb -0.00 -0.22 -0.00 0.00 0.10 0.00 0.00 66.02 65.89 2h45 s SER 92 CO -0.04 0.08 0.19 -1.10 0.98 0.00 0.00 173.24 173.34 2h45 s GLN 93 N -2.67 0.78 -0.25 4.02 -0.21 -0.71 -4.99 119.66 115.62 2h45 s GLN 93 Ca 0.19 -0.83 -0.05 0.00 0.02 0.00 0.00 55.36 54.68 2h45 s GLN 93 Cb -0.07 0.32 -0.01 0.00 1.00 0.00 0.00 33.01 34.25 2h45 s GLN 93 CO 0.09 -0.24 0.02 0.99 -2.12 0.00 0.00 175.29 174.03 2h45 s THR 94 N -3.35 3.77 -1.32 -0.19 2.01 -1.26 -1.38 115.64 113.92 2h45 s THR 94 Ca 0.01 -0.49 0.00 0.00 0.31 0.00 0.00 61.69 61.52 2h45 s THR 94 Cb 0.03 -2.80 0.00 0.00 0.01 0.00 0.00 72.50 69.73 2h45 s THR 94 CO -0.08 0.29 0.33 0.35 -0.69 0.00 0.00 174.62 174.82