#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 1.53 0.00 1.61 -0.02 -1.26 -4.88 135.00 131.98 2h45 n PRO 2 Ca 0.00 0.55 0.15 0.00 -2.02 0.00 0.00 63.50 62.18 2h45 n PRO 2 Cb 0.00 -2.25 0.77 0.00 -0.02 0.00 0.00 33.50 32.01 2h45 n PRO 2 CO 0.00 0.00 0.00 1.28 1.98 0.00 0.00 175.50 178.76 2h45 n LEU 3 N 0.03 0.09 0.00 2.45 4.77 -1.26 -4.96 117.00 118.12 2h45 n LEU 3 Ca 0.09 0.17 0.00 0.00 -0.03 0.00 0.00 56.01 56.24 2h45 n LEU 3 Cb 0.41 -0.20 0.00 0.00 -2.33 0.00 0.00 43.42 41.30 2h45 n LEU 3 CO 0.56 0.02 0.00 0.61 -1.33 0.00 0.00 177.39 177.25 2h45 n GLY 4 N 1.22 4.17 5.67 -0.72 0.00 -1.26 -5.13 105.19 109.14 2h45 n GLY 4 Ca 0.16 -1.37 0.00 0.00 0.00 0.00 0.00 46.02 44.82 2h45 n GLY 4 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 2h45 n SER 5 N 0.00 0.00 -4.17 1.61 2.88 -1.26 -4.89 113.62 107.79 2h45 n SER 5 Ca 0.00 0.00 -0.11 0.00 -1.33 0.00 0.00 58.87 57.43 2h45 n SER 5 Cb 0.00 -0.05 -0.10 0.00 -0.75 0.00 0.00 64.21 63.31 2h45 n SER 5 CO 0.00 0.00 0.00 -1.00 -1.23 0.00 0.00 175.04 172.81 2h45 s HIS 6 N -0.10 0.90 0.17 0.66 0.09 -1.26 -5.06 115.29 110.69 2h45 s HIS 6 Ca 0.00 -0.96 -0.26 0.00 -0.00 0.00 0.00 55.06 53.84 2h45 s HIS 6 Cb 0.00 -0.53 -0.08 0.00 -0.00 0.00 0.00 32.58 31.97 2h45 s HIS 6 CO 0.00 -0.20 0.79 -1.17 -0.00 0.00 0.00 174.74 174.16 2h45 s LEU 7 N -3.05 4.60 0.10 0.89 2.96 -1.26 -5.05 118.68 117.86 2h45 s LEU 7 Ca 0.14 1.67 -0.21 0.00 -0.22 0.00 0.00 54.13 55.50 2h45 s LEU 7 Cb 0.06 -3.32 -0.07 0.00 0.50 0.00 0.00 46.19 43.36 2h45 s LEU 7 CO -0.04 0.20 0.63 -0.69 -1.32 0.00 0.00 176.35 175.13 2h45 s VAL 8 N -1.11 4.64 0.46 1.68 1.01 -1.26 -5.01 120.40 120.80 2h45 s VAL 8 Ca 0.36 1.35 -0.20 0.00 0.00 0.00 0.00 61.98 63.49 2h45 s VAL 8 Cb -0.23 -3.97 -0.13 0.00 0.00 0.00 0.00 36.38 32.05 2h45 s VAL 8 CO 0.27 0.54 0.35 0.00 0.00 0.00 0.00 175.10 176.26 2h45 n ALA 9 N 1.70 -1.96 -2.73 5.51 0.00 -1.26 -4.10 120.51 117.68 2h45 n ALA 9 Ca -0.09 0.08 -0.04 0.00 0.00 0.00 0.00 53.44 53.39 2h45 n ALA 9 Cb 0.50 -1.67 -0.03 0.00 0.00 0.00 0.00 19.45 18.25 2h45 n ALA 9 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.50 177.75 2h45 n THR 10 N -1.18-10.32 0.00 0.00 -2.24 -1.26 -4.96 114.28 94.33 2h45 n THR 10 Ca 0.11 2.10 0.00 0.00 -2.27 0.00 0.00 64.05 63.99 2h45 n THR 10 Cb 0.43 -5.76 0.00 0.00 -2.10 0.00 0.00 70.33 62.89 2h45 n THR 10 CO 0.00 0.00 0.00 -1.20 -0.57 0.00 0.00 175.07 173.30 2h45 n SER 11 N 1.72 0.00 -4.70 3.42 7.64 -1.26 -4.72 113.62 115.72 2h45 n SER 11 Ca -0.28 0.58 -0.40 0.00 1.01 0.00 0.00 58.87 59.77 2h45 n SER 11 Cb 0.46 -0.18 0.02 0.00 -1.01 0.00 0.00 64.21 63.50 2h45 n SER 11 CO 0.00 0.00 0.00 -0.62 -3.01 0.00 0.00 175.04 171.41 2h45 n GLU 12 N -1.03 1.85 0.10 1.43 1.02 -1.26 -4.81 120.64 117.93 2h45 n GLU 12 Ca 0.00 0.66 0.08 0.00 -0.02 0.00 0.00 57.16 57.88 2h45 n GLU 12 Cb 0.00 -2.40 0.39 0.00 -0.02 0.00 0.00 31.44 29.41 2h45 n GLU 12 CO 0.00 0.00 0.00 -1.13 1.18 0.00 0.00 177.13 177.18 2h45 n SER 13 N -0.01 0.38 -4.35 1.62 3.41 -1.26 -4.43 113.62 108.98 2h45 n SER 13 Ca 0.07 0.65 -0.33 0.00 -0.26 0.00 0.00 58.87 59.01 2h45 n SER 13 Cb 0.41 -0.71 -0.15 0.00 -0.26 0.00 0.00 64.21 63.50 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 -3.30 2.79 0.00 -3.33 1.01 -1.26 -4.82 120.40 111.48 2h45 s VAL 14 Ca 0.01 -0.77 0.00 0.00 0.00 0.00 0.00 61.98 61.22 2h45 s VAL 14 Cb 0.06 -2.13 0.00 0.00 0.00 0.00 0.00 36.38 34.30 2h45 s VAL 14 CO 0.20 0.54 0.00 0.41 0.00 0.00 0.00 175.10 176.25 2h45 n THR 15 N 3.33 0.00 -1.55 3.92 -1.04 -1.26 -4.97 114.28 112.71 2h45 n THR 15 Ca -0.18 0.00 -0.54 0.00 -2.04 0.00 0.00 64.05 61.29 2h45 n THR 15 Cb 0.53 -0.57 -0.06 0.00 -1.82 0.00 0.00 70.33 68.40 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 -0.51 0.70 0.00 -2.82 -0.58 -1.26 -4.84 120.64 111.33 2h45 n GLU 16 Ca 0.00 0.25 0.00 0.00 -0.42 0.00 0.00 57.16 56.99 2h45 n GLU 16 Cb 0.00 -1.80 0.00 0.00 -0.57 0.00 0.00 31.44 29.07 2h45 n GLU 16 CO 0.00 0.00 0.00 -0.89 -0.48 0.00 0.00 177.13 175.76 2h45 n ILE 17 N 1.94 0.00 -1.67 -3.67 5.41 -1.26 -4.15 119.36 115.95 2h45 n ILE 17 Ca 0.18 0.00 -0.44 0.00 1.00 0.00 0.00 62.75 63.49 2h45 n ILE 17 Cb 0.16 -0.08 -0.02 0.00 -0.71 0.00 0.00 39.64 38.99 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 -1.21 1.36 -1.67 1.39 -1.04 -1.26 0.60 114.28 112.45 2h45 n THR 18 Ca 0.00 -0.34 -0.17 0.00 -2.04 0.00 0.00 64.05 61.50 2h45 n THR 18 Cb 0.14 -1.43 -0.06 0.00 -1.82 0.00 0.00 70.33 67.15 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 1.26 -0.31 -3.39 2.41 0.00 -1.26 -1.43 120.51 117.79 2h45 n ALA 19 Ca 0.09 0.25 -0.24 0.00 0.00 0.00 0.00 53.44 53.54 2h45 n ALA 19 Cb 0.33 -1.82 0.04 0.00 0.00 0.00 0.00 19.45 18.00 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 -0.90 -5.51 -4.56 0.00 3.41 0.20 -1.55 113.62 104.72 2h45 n SER 20 Ca -0.18 -0.46 -0.29 0.00 -0.26 0.00 0.00 58.87 57.68 2h45 n SER 20 Cb 0.59 -4.43 0.22 0.00 -0.26 0.00 0.00 64.21 60.33 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 -2.96 1.66 0.09 4.04 1.04 -0.52 -4.56 113.70 112.49 2h45 s SER 21 Ca 0.46 1.80 0.03 0.00 0.48 0.00 0.00 55.95 58.72 2h45 s SER 21 Cb -0.22 -2.43 -0.03 0.00 0.10 0.00 0.00 66.02 63.44 2h45 s SER 21 CO 0.56 -3.83 -0.10 -0.36 0.98 0.00 0.00 173.24 170.50 2h45 s PHE 22 N -2.52 1.01 -0.27 5.02 0.08 -0.68 -4.46 117.98 116.16 2h45 s PHE 22 Ca 0.68 -0.65 -0.01 0.00 0.12 0.00 0.00 56.93 57.07 2h45 s PHE 22 Cb -0.24 -0.56 0.08 0.00 -0.57 0.00 0.00 43.02 41.73 2h45 s PHE 22 CO 0.62 -0.02 0.06 0.08 -0.10 0.00 0.00 175.22 175.86 2h45 s VAL 23 N -2.34 0.91 -0.08 -0.44 1.01 -1.26 -0.04 120.40 118.16 2h45 s VAL 23 Ca 0.04 -1.16 0.02 0.00 0.00 0.00 0.00 61.98 60.87 2h45 s VAL 23 Cb -0.03 -1.54 -0.02 0.00 0.00 0.00 0.00 36.38 34.79 2h45 s VAL 23 CO -0.00 -0.46 -0.13 -0.69 0.00 0.00 0.00 175.10 173.82 2h45 s VAL 24 N 1.63 3.18 0.12 2.92 1.01 -0.94 -4.63 120.40 123.68 2h45 s VAL 24 Ca 0.04 -0.66 0.09 0.00 0.00 0.00 0.00 61.98 61.46 2h45 s VAL 24 Cb -0.17 -2.28 -0.04 0.00 0.00 0.00 0.00 36.38 33.88 2h45 s VAL 24 CO -0.17 0.57 -0.22 -0.94 0.00 0.00 0.00 175.10 174.34 2h45 s SER 25 N -0.40 2.82 0.15 3.32 1.04 -1.26 -1.99 113.70 117.37 2h45 s SER 25 Ca 0.05 -0.74 0.01 0.00 0.48 0.00 0.00 55.95 55.75 2h45 s SER 25 Cb -0.12 -0.17 -0.00 0.00 0.10 0.00 0.00 66.02 65.83 2h45 s SER 25 CO 0.02 0.08 0.18 -2.67 0.98 0.00 0.00 173.24 171.83 2h45 n TRP 26 N 0.89 -0.67 -4.51 5.02 2.14 -0.67 -5.00 117.44 114.64 2h45 n TRP 26 Ca -0.18 -1.09 -0.34 0.00 2.07 0.00 0.00 57.50 57.97 2h45 n TRP 26 Cb 0.54 0.19 -0.11 0.00 -0.81 0.00 0.00 31.31 31.12 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 -2.59 3.84 0.66 -1.67 1.01 -1.26 -4.77 120.40 115.62 2h45 s VAL 27 Ca 0.14 -0.41 0.30 0.00 0.00 0.00 0.00 61.98 62.02 2h45 s VAL 27 Cb 0.00 -2.62 0.31 0.00 0.00 0.00 0.00 36.38 34.07 2h45 s VAL 27 CO 0.10 0.55 1.94 0.77 0.00 0.00 0.00 175.10 178.46 2h45 h SER 28 N 5.90 0.00 -3.51 3.32 4.64 -1.93 -3.43 113.55 118.54 2h45 h SER 28 Ca -0.41 0.00 -0.03 0.00 -0.47 0.00 0.00 61.79 60.88 2h45 h SER 28 Cb 1.18 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 63.25 2h45 h SER 28 CO 0.57 0.00 -0.05 0.00 -0.87 0.00 0.00 176.83 176.48 2h45 n ALA 29 N -1.94 -0.59 0.00 5.18 0.00 -1.26 -4.59 120.51 117.31 2h45 n ALA 29 Ca -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 53.44 53.42 2h45 n ALA 29 Cb 0.39 -0.40 0.00 0.00 0.00 0.00 0.00 19.45 19.44 2h45 n ALA 29 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 2h45 n SER 30 N -0.89 0.00 -0.07 0.00 7.64 -1.26 -5.01 113.62 114.04 2h45 n SER 30 Ca 0.01 0.00 0.13 0.00 1.01 0.00 0.00 58.87 60.02 2h45 n SER 30 Cb 0.29 0.00 0.41 0.00 -1.01 0.00 0.00 64.21 63.90 2h45 n SER 30 CO 0.00 0.00 0.00 0.47 -3.01 0.00 0.00 175.04 172.50 2h45 n ASP 31 N 0.00 0.50 -0.13 6.43 8.00 -1.26 -3.41 116.55 126.67 2h45 n ASP 31 Ca 0.00 -0.29 0.14 0.00 0.71 0.00 0.00 54.79 55.35 2h45 n ASP 31 Cb 0.00 0.03 0.62 0.00 -0.02 0.00 0.00 41.12 41.75 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 -1.99 -3.53 -2.24 -1.26 -4.87 114.28 99.15 2h45 n THR 32 Ca 0.09 -0.07 -0.41 0.00 -2.27 0.00 0.00 64.05 61.39 2h45 n THR 32 Cb 0.33 -0.08 -0.02 0.00 -2.10 0.00 0.00 70.33 68.46 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 -2.44 2.55 -0.60 2.28 0.11 -1.22 -2.62 120.40 118.46 2h45 s VAL 33 Ca 0.30 0.48 0.23 0.00 -2.93 0.00 0.00 61.98 60.06 2h45 s VAL 33 Cb 0.20 -3.31 -0.14 0.00 -1.53 0.00 0.00 36.38 31.61 2h45 s VAL 33 CO 0.47 0.09 0.98 -1.20 -3.33 0.00 0.00 175.10 172.11 2h45 n SER 34 N 1.84 0.60 0.00 3.54 7.64 1.15 -4.61 113.62 123.78 2h45 n SER 34 Ca 0.05 -0.25 0.00 0.00 1.01 0.00 0.00 58.87 59.68 2h45 n SER 34 Cb 0.40 0.89 0.00 0.00 -1.01 0.00 0.00 64.21 64.49 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 1.37 -1.33 3.25 0.23 0.00 -1.16 -3.24 105.19 104.31 2h45 n GLY 35 Ca 0.02 -1.05 -0.21 0.00 0.00 0.00 0.00 46.02 44.77 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 -2.01 1.57 -0.09 1.61 0.08 0.39 -0.46 117.98 119.05 2h45 s PHE 36 Ca 0.00 -0.44 0.01 0.00 0.12 0.00 0.00 56.93 56.61 2h45 s PHE 36 Cb 0.00 -0.86 0.02 0.00 -0.57 0.00 0.00 43.02 41.61 2h45 s PHE 36 CO 0.00 0.16 -0.10 0.50 -0.10 0.00 0.00 175.22 175.68 2h45 s ARG 37 N -1.94 1.60 -0.14 0.44 3.52 0.10 0.13 118.95 122.66 2h45 s ARG 37 Ca 0.04 -0.33 -0.02 0.00 -0.13 0.00 0.00 55.73 55.29 2h45 s ARG 37 Cb -0.09 -1.49 -0.02 0.00 -1.56 0.00 0.00 34.95 31.78 2h45 s ARG 37 CO 0.04 -0.13 -0.07 0.08 -0.81 0.00 0.00 175.30 174.41 2h45 s VAL 38 N 1.21 3.60 -0.06 7.11 1.01 0.43 -0.33 120.40 133.37 2h45 s VAL 38 Ca -0.04 -0.47 0.05 0.00 0.00 0.00 0.00 61.98 61.51 2h45 s VAL 38 Cb -0.14 -2.55 -0.00 0.00 0.00 0.00 0.00 36.38 33.69 2h45 s VAL 38 CO -0.03 0.52 -0.20 -0.70 0.00 0.00 0.00 175.10 174.69 2h45 s GLU 39 N 0.21 2.27 -0.01 2.72 2.12 -0.28 -0.54 118.70 125.19 2h45 s GLU 39 Ca -0.04 -0.73 -0.01 0.00 0.36 0.00 0.00 54.97 54.55 2h45 s GLU 39 Cb -0.14 -1.87 0.01 0.00 0.26 0.00 0.00 34.13 32.38 2h45 s GLU 39 CO 0.04 0.25 0.03 1.52 -0.54 0.00 0.00 175.26 176.55 2h45 s TYR 40 N 0.11 -0.02 0.17 5.30 1.13 -0.97 -0.94 117.35 122.13 2h45 s TYR 40 Ca -0.08 0.08 -0.09 0.00 -1.41 0.00 0.00 57.07 55.56 2h45 s TYR 40 Cb -0.14 -0.02 -0.01 0.00 -1.10 0.00 0.00 41.96 40.69 2h45 s TYR 40 CO 0.04 -0.02 0.30 -1.83 -2.51 0.00 0.00 175.55 171.53 2h45 s GLU 41 N 0.15 1.19 0.02 -3.49 -1.05 -0.98 -2.46 118.70 112.08 2h45 s GLU 41 Ca -0.01 -1.17 -0.30 0.00 -0.15 0.00 0.00 54.97 53.33 2h45 s GLU 41 Cb -0.02 0.39 -0.05 0.00 -0.44 0.00 0.00 34.13 34.01 2h45 s GLU 41 CO -0.00 -0.44 1.27 -0.51 0.95 0.00 0.00 175.26 176.52 2h45 s LEU 42 N -2.97 4.33 0.23 1.83 1.43 -1.26 0.21 118.68 122.49 2h45 s LEU 42 Ca 0.17 2.02 0.01 0.00 -1.03 0.00 0.00 54.13 55.30 2h45 s LEU 42 Cb 0.03 -3.57 0.24 0.00 0.03 0.00 0.00 46.19 42.92 2h45 s LEU 42 CO 0.01 -0.58 1.58 0.77 0.23 0.00 0.00 176.35 178.36 2h45 h SER 43 N 7.22 0.46 0.00 2.29 4.64 0.75 -3.28 113.55 125.64 2h45 h SER 43 Ca -0.39 -0.23 -0.00 0.00 -0.47 0.00 0.00 61.79 60.70 2h45 h SER 43 Cb 1.19 -0.13 -0.00 0.00 -0.31 0.00 0.00 62.40 63.15 2h45 h SER 43 CO 0.86 0.88 -0.01 -0.33 -0.87 0.00 0.00 176.83 177.36 2h45 h GLU 44 N 0.34 0.00 -6.09 4.77 5.08 -1.91 -3.46 114.58 113.31 2h45 h GLU 44 Ca 0.02 0.00 -0.59 0.00 -1.00 0.00 0.00 59.36 57.78 2h45 h GLU 44 Cb 0.98 0.00 -0.05 0.00 0.50 0.00 0.00 28.75 30.18 2h45 h GLU 44 CO 0.09 0.91 -0.26 -1.21 -1.00 0.00 0.00 179.01 177.54 2h45 s GLU 45 N -2.16 3.75 -0.08 2.33 2.02 -1.24 -4.97 118.70 118.35 2h45 s GLU 45 Ca -0.17 0.16 0.03 0.00 0.02 0.00 0.00 54.97 55.00 2h45 s GLU 45 Cb -0.03 -3.01 0.19 0.00 0.10 0.00 0.00 34.13 31.39 2h45 s GLU 45 CO 0.63 0.57 0.97 0.41 0.02 0.00 0.00 175.26 177.86 2h45 n GLY 46 N 0.94 2.16 2.90 -1.39 0.00 -1.26 -3.98 105.19 104.55 2h45 n GLY 46 Ca -0.08 -0.25 -0.14 0.00 0.00 0.00 0.00 46.02 45.56 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 0.13 -2.51 -4.79 1.61 2.03 -1.26 -4.88 116.55 106.88 2h45 n ASP 47 Ca 0.10 -0.13 -0.37 0.00 0.52 0.00 0.00 54.79 54.91 2h45 n ASP 47 Cb 0.61 -0.60 -0.06 0.00 -0.72 0.00 0.00 41.12 40.34 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 -2.53 4.48 0.55 -0.67 1.03 -1.26 -4.80 118.70 115.50 2h45 s GLU 48 Ca 0.20 1.13 -0.17 0.00 0.03 0.00 0.00 54.97 56.16 2h45 s GLU 48 Cb -0.01 -2.97 -0.05 0.00 -0.80 0.00 0.00 34.13 30.30 2h45 s GLU 48 CO 0.24 0.41 1.04 -1.25 -1.33 0.00 0.00 175.26 174.37 2h45 s PRO 49 N -1.74 3.54 0.06 -4.83 0.04 -1.26 -4.84 135.00 125.97 2h45 s PRO 49 Ca 0.43 1.20 0.08 0.00 0.04 0.00 0.00 61.00 62.75 2h45 s PRO 49 Cb -0.19 -2.07 -0.03 0.00 0.04 0.00 0.00 34.50 32.25 2h45 s PRO 49 CO 0.24 -0.63 -0.22 -0.65 0.04 0.00 0.00 177.00 175.78 2h45 s GLN 50 N -3.88 1.43 -0.02 4.56 -0.21 -1.03 -4.98 119.66 115.54 2h45 s GLN 50 Ca 0.64 -1.05 0.06 0.00 0.02 0.00 0.00 55.36 55.03 2h45 s GLN 50 Cb -0.15 -1.62 -0.01 0.00 1.00 0.00 0.00 33.01 32.23 2h45 s GLN 50 CO 0.32 0.41 -0.19 0.71 -2.12 0.00 0.00 175.29 174.41 2h45 s TYR 51 N -0.88 1.78 -0.09 0.91 2.02 -1.26 -2.29 117.35 117.53 2h45 s TYR 51 Ca 0.09 -0.37 0.03 0.00 -0.37 0.00 0.00 57.07 56.45 2h45 s TYR 51 Cb -0.09 -1.15 0.01 0.00 -0.40 0.00 0.00 41.96 40.32 2h45 s TYR 51 CO 0.03 -0.06 -0.19 -0.51 -1.57 0.00 0.00 175.55 173.25 2h45 s LEU 52 N -0.38 1.92 -0.18 -1.29 1.43 0.30 -4.93 118.68 115.55 2h45 s LEU 52 Ca 0.06 -0.47 -0.08 0.00 -1.03 0.00 0.00 54.13 52.60 2h45 s LEU 52 Cb -0.08 -1.20 -0.04 0.00 0.03 0.00 0.00 46.19 44.89 2h45 s LEU 52 CO -0.00 0.10 0.09 -1.81 0.23 0.00 0.00 176.35 174.96 2h45 s ASP 53 N 0.54 5.88 0.12 2.29 1.01 -1.26 -0.42 116.67 124.83 2h45 s ASP 53 Ca -0.16 0.16 0.06 0.00 0.71 0.00 0.00 52.55 53.33 2h45 s ASP 53 Cb -0.17 -2.00 -0.04 0.00 1.01 0.00 0.00 42.92 41.72 2h45 s ASP 53 CO 0.06 0.20 -0.14 -0.76 0.21 0.00 0.00 175.17 174.73 2h45 s LEU 54 N 0.23 2.41 0.72 1.23 1.43 0.12 -4.95 118.68 119.87 2h45 s LEU 54 Ca 0.06 -0.81 -0.13 0.00 -1.03 0.00 0.00 54.13 52.21 2h45 s LEU 54 Cb -0.12 -0.56 0.03 0.00 0.03 0.00 0.00 46.19 45.58 2h45 s LEU 54 CO -0.00 -0.14 1.12 -2.16 0.23 0.00 0.00 176.35 175.39 2h45 s PRO 55 N -2.69 2.42 0.09 1.29 0.04 -1.26 0.15 135.00 135.04 2h45 s PRO 55 Ca 0.09 1.38 0.05 0.00 0.04 0.00 0.00 61.00 62.56 2h45 s PRO 55 Cb -0.05 -1.90 0.27 0.00 0.04 0.00 0.00 34.50 32.86 2h45 s PRO 55 CO 0.03 -1.54 1.08 -1.13 0.04 0.00 0.00 177.00 175.47 2h45 n SER 56 N -2.92 0.13 -0.05 6.66 3.41 -1.20 0.84 113.62 120.48 2h45 n SER 56 Ca 0.10 0.49 0.11 0.00 -0.26 0.00 0.00 58.87 59.31 2h45 n SER 56 Cb 0.52 -0.49 0.13 0.00 -0.26 0.00 0.00 64.21 64.11 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 -1.62 0.00 -2.76 6.66 -2.24 -1.26 -4.89 114.28 108.16 2h45 n THR 57 Ca -0.00 -0.03 -0.41 0.00 -2.27 0.00 0.00 64.05 61.33 2h45 n THR 57 Cb 0.11 0.56 -0.04 0.00 -2.10 0.00 0.00 70.33 68.86 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 -2.92 3.22 -0.01 6.98 0.00 0.25 -4.91 121.76 124.36 2h45 s ALA 58 Ca 0.12 0.50 0.02 0.00 0.00 0.00 0.00 51.96 52.60 2h45 s ALA 58 Cb 0.17 -3.26 0.03 0.00 0.00 0.00 0.00 23.12 20.06 2h45 s ALA 58 CO 0.73 -0.13 0.82 0.25 0.00 0.00 0.00 175.76 177.42 2h45 n THR 59 N 3.46 0.59 -3.61 0.00 -2.24 -1.26 -4.89 114.28 106.32 2h45 n THR 59 Ca 0.04 -0.63 -0.12 0.00 -2.27 0.00 0.00 64.05 61.06 2h45 n THR 59 Cb 0.50 0.62 -0.07 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 -0.81 -0.56 -0.01 3.42 1.04 -1.26 -1.67 113.70 113.84 2h45 s SER 60 Ca 0.03 0.95 -0.12 0.00 0.48 0.00 0.00 55.95 57.30 2h45 s SER 60 Cb 0.03 0.92 0.02 0.00 0.10 0.00 0.00 66.02 67.09 2h45 s SER 60 CO 0.00 -0.28 0.25 0.54 0.98 0.00 0.00 173.24 174.73 2h45 s VAL 61 N -0.16 0.07 -0.19 5.02 0.11 -0.84 -5.02 120.40 119.39 2h45 s VAL 61 Ca -0.01 -0.54 -0.07 0.00 -2.93 0.00 0.00 61.98 58.44 2h45 s VAL 61 Cb -0.04 -0.55 -0.04 0.00 -1.53 0.00 0.00 36.38 34.23 2h45 s VAL 61 CO -0.00 -0.30 0.05 0.21 -3.33 0.00 0.00 175.10 171.73 2h45 s ASN 62 N -1.32 5.38 -0.48 3.54 3.04 -1.26 -2.23 114.94 121.61 2h45 s ASN 62 Ca -0.14 -0.01 -0.11 0.00 0.04 0.00 0.00 52.86 52.64 2h45 s ASN 62 Cb -0.06 -1.92 0.11 0.00 -1.54 0.00 0.00 41.25 37.84 2h45 s ASN 62 CO 0.03 0.13 0.37 -0.63 -3.04 0.00 0.00 177.10 173.96 2h45 s ILE 63 N 0.61 4.50 0.37 -5.21 1.01 0.95 -4.92 121.20 118.51 2h45 s ILE 63 Ca 0.02 -1.60 -0.02 0.00 0.00 0.00 0.00 60.65 59.05 2h45 s ILE 63 Cb -0.13 -3.89 0.08 0.00 0.01 0.00 0.00 42.46 38.53 2h45 s ILE 63 CO 0.02 -0.73 0.51 -0.81 0.00 0.00 0.00 174.94 173.93 2h45 n PRO 64 N 5.00 0.06 -3.25 2.79 -0.04 -1.26 -1.68 135.00 136.62 2h45 n PRO 64 Ca -0.10 -1.21 -0.23 0.00 -0.04 0.00 0.00 63.50 61.92 2h45 n PRO 64 Cb 0.41 -0.39 0.05 0.00 -0.04 0.00 0.00 33.50 33.53 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 -3.06 -6.21 -4.88 3.54 8.00 -1.26 -4.95 116.55 107.72 2h45 n ASP 65 Ca 0.08 -0.39 -0.31 0.00 0.71 0.00 0.00 54.79 54.88 2h45 n ASP 65 Cb 0.28 -4.97 -0.05 0.00 -0.02 0.00 0.00 41.12 36.37 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 -6.94 4.09 -0.45 0.64 1.43 -0.59 -5.05 118.68 111.80 2h45 s LEU 66 Ca 0.42 0.91 -0.18 0.00 -1.03 0.00 0.00 54.13 54.24 2h45 s LEU 66 Cb -0.18 -3.71 0.04 0.00 0.03 0.00 0.00 46.19 42.37 2h45 s LEU 66 CO 0.52 -0.16 0.53 -0.76 0.23 0.00 0.00 176.35 176.71 2h45 s LEU 67 N -3.16 4.89 0.33 1.79 1.43 -1.26 -4.32 118.68 118.38 2h45 s LEU 67 Ca 0.47 -0.73 -0.28 0.00 -1.03 0.00 0.00 54.13 52.56 2h45 s LEU 67 Cb -0.11 -2.45 -0.12 0.00 0.03 0.00 0.00 46.19 43.54 2h45 s LEU 67 CO 0.25 -0.71 1.28 -2.65 0.23 0.00 0.00 176.35 174.74 2h45 n PRO 68 N 5.85 2.07 -0.72 1.29 -0.02 -1.26 -2.24 135.00 139.98 2h45 n PRO 68 Ca -0.06 0.73 0.00 0.00 -2.02 0.00 0.00 63.50 62.14 2h45 n PRO 68 Cb 0.47 -2.30 0.00 0.00 -0.02 0.00 0.00 33.50 31.65 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 0.86 0.60 3.16 -1.23 0.00 -1.26 -5.05 105.19 102.27 2h45 n GLY 69 Ca 0.05 -0.37 -0.24 0.00 0.00 0.00 0.00 46.02 45.46 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 -0.82 1.30 -0.11 1.61 1.81 -0.95 -4.98 118.95 116.80 2h45 s ARG 70 Ca 0.00 -0.67 -0.13 0.00 -1.72 0.00 0.00 55.73 53.22 2h45 s ARG 70 Cb 0.00 -1.29 -0.05 0.00 -0.45 0.00 0.00 34.95 33.17 2h45 s ARG 70 CO 0.00 0.35 0.29 0.21 -0.68 0.00 0.00 175.30 175.47 2h45 s LYS 71 N -0.60 3.99 0.15 3.54 2.20 -1.26 -2.67 119.74 125.09 2h45 s LYS 71 Ca 0.06 0.13 0.10 0.00 -0.36 0.00 0.00 55.97 55.90 2h45 s LYS 71 Cb -0.07 -3.32 -0.04 0.00 -1.51 0.00 0.00 37.83 32.89 2h45 s LYS 71 CO -0.00 0.48 -0.20 0.71 -0.36 0.00 0.00 175.35 175.97 2h45 s TYR 72 N -0.27 2.44 -0.19 4.03 1.51 0.44 0.13 117.35 125.43 2h45 s TYR 72 Ca 0.18 -0.31 -0.04 0.00 -1.01 0.00 0.00 57.07 55.89 2h45 s TYR 72 Cb -0.14 -1.26 -0.02 0.00 -0.11 0.00 0.00 41.96 40.43 2h45 s TYR 72 CO 0.06 0.42 -0.03 0.42 -1.11 0.00 0.00 175.55 175.32 2h45 s ILE 73 N -1.35 3.70 -0.12 2.71 1.01 0.13 -0.62 121.20 126.67 2h45 s ILE 73 Ca 0.19 -0.40 -0.00 0.00 0.00 0.00 0.00 60.65 60.44 2h45 s ILE 73 Cb -0.09 -2.66 -0.02 0.00 0.01 0.00 0.00 42.46 39.70 2h45 s ILE 73 CO 0.10 0.44 -0.11 -0.69 0.00 0.00 0.00 174.94 174.68 2h45 s VAL 74 N 1.01 3.27 -0.07 2.92 1.01 0.21 -2.33 120.40 126.42 2h45 s VAL 74 Ca 0.01 -0.60 -0.00 0.00 0.00 0.00 0.00 61.98 61.39 2h45 s VAL 74 Cb -0.15 -2.37 0.02 0.00 0.00 0.00 0.00 36.38 33.89 2h45 s VAL 74 CO 0.01 0.54 -0.04 0.20 0.00 0.00 0.00 175.10 175.81 2h45 s ASN 75 N 0.07 1.44 -0.18 3.32 0.01 -0.12 -0.67 114.94 118.81 2h45 s ASN 75 Ca -0.04 -0.15 -0.06 0.00 -0.71 0.00 0.00 52.86 51.90 2h45 s ASN 75 Cb -0.14 -0.54 -0.03 0.00 0.41 0.00 0.00 41.25 40.95 2h45 s ASN 75 CO 0.04 -0.11 0.02 -0.69 -1.51 0.00 0.00 177.10 174.85 2h45 s VAL 76 N 1.42 4.27 -0.05 1.60 1.01 0.11 -1.12 120.40 127.64 2h45 s VAL 76 Ca -0.03 -0.21 0.06 0.00 0.00 0.00 0.00 61.98 61.80 2h45 s VAL 76 Cb -0.13 -2.92 -0.02 0.00 0.00 0.00 0.00 36.38 33.31 2h45 s VAL 76 CO -0.03 0.45 -0.24 -0.31 0.00 0.00 0.00 175.10 174.97 2h45 s TYR 77 N 0.63 2.45 -0.15 5.22 2.02 0.55 -1.23 117.35 126.84 2h45 s TYR 77 Ca 0.01 -0.55 -0.08 0.00 -0.37 0.00 0.00 57.07 56.08 2h45 s TYR 77 Cb -0.14 -1.58 -0.04 0.00 -0.40 0.00 0.00 41.96 39.80 2h45 s TYR 77 CO 0.02 -0.10 0.12 1.14 -1.57 0.00 0.00 175.55 175.16 2h45 s GLN 78 N -0.37 3.68 -0.24 -0.62 -2.07 -0.63 0.01 119.66 119.42 2h45 s GLN 78 Ca 0.03 -0.19 -0.10 0.00 -1.82 0.00 0.00 55.36 53.28 2h45 s GLN 78 Cb -0.12 -3.24 -0.05 0.00 -1.09 0.00 0.00 33.01 28.51 2h45 s GLN 78 CO 0.02 0.59 0.15 0.42 -1.32 0.00 0.00 175.29 175.16 2h45 s ILE 79 N -0.50 5.34 0.62 3.63 1.01 0.39 -2.24 121.20 129.46 2h45 s ILE 79 Ca 0.12 0.17 -0.07 0.00 0.00 0.00 0.00 60.65 60.87 2h45 s ILE 79 Cb -0.12 -3.49 0.01 0.00 0.01 0.00 0.00 42.46 38.88 2h45 s ILE 79 CO 0.02 0.36 0.95 -0.94 0.00 0.00 0.00 174.94 175.32 2h45 s SER 80 N 0.99 5.49 0.66 3.58 1.04 0.06 0.36 113.70 125.89 2h45 s SER 80 Ca 0.07 0.78 0.41 0.00 0.48 0.00 0.00 55.95 57.69 2h45 s SER 80 Cb -0.13 -1.70 2.21 0.00 0.10 0.00 0.00 66.02 66.50 2h45 s SER 80 CO 0.04 -1.17 2.26 -0.33 0.98 0.00 0.00 173.24 175.02 2h45 h GLU 81 N -0.31 0.00 -0.02 4.02 5.08 -1.83 0.55 114.58 122.07 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 1.26 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.51 2h45 h GLU 81 CO 0.61 0.00 -0.09 -0.40 -1.00 0.00 0.00 179.01 178.13 2h45 n ASP 82 N -3.08 1.61 0.00 1.42 5.75 -1.26 -4.92 116.55 116.07 2h45 n ASP 82 Ca -0.03 -1.41 0.00 0.00 -0.01 0.00 0.00 54.79 53.34 2h45 n ASP 82 Cb 0.15 0.06 0.00 0.00 -1.03 0.00 0.00 41.12 40.30 2h45 n ASP 82 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 2h45 n GLY 83 N 1.25 0.68 3.74 6.12 0.00 0.19 -5.05 105.19 112.13 2h45 n GLY 83 Ca 0.16 -0.20 -0.40 0.00 0.00 0.00 0.00 46.02 45.58 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 -0.64 4.57 -0.08 1.61 0.41 -1.25 -4.72 118.70 118.59 2h45 s GLU 84 Ca 0.00 1.20 -0.03 0.00 -0.41 0.00 0.00 54.97 55.73 2h45 s GLU 84 Cb 0.00 -3.35 -0.04 0.00 -1.78 0.00 0.00 34.13 28.96 2h45 s GLU 84 CO 0.00 0.30 0.04 -0.65 -0.49 0.00 0.00 175.26 174.47 2h45 s GLN 85 N -0.19 3.10 -0.02 1.61 -0.21 -1.26 -0.76 119.66 121.93 2h45 s GLN 85 Ca 0.41 -0.35 0.01 0.00 0.02 0.00 0.00 55.36 55.44 2h45 s GLN 85 Cb -0.22 -2.89 0.02 0.00 1.00 0.00 0.00 33.01 30.92 2h45 s GLN 85 CO 0.26 0.71 -0.02 0.45 -2.12 0.00 0.00 175.29 174.57 2h45 s SER 86 N -1.02 0.55 -0.15 5.90 0.15 -0.95 -4.91 113.70 113.27 2h45 s SER 86 Ca 0.15 -0.06 -0.29 0.00 0.70 0.00 0.00 55.95 56.44 2h45 s SER 86 Cb -0.12 -0.22 -0.03 0.00 -1.71 0.00 0.00 66.02 63.94 2h45 s SER 86 CO 0.04 -0.04 1.44 -0.22 1.20 0.00 0.00 173.24 175.66 2h45 s LEU 87 N 0.65 4.17 -0.04 3.45 2.96 -1.26 -1.60 118.68 127.00 2h45 s LEU 87 Ca -0.07 1.83 0.12 0.00 -0.22 0.00 0.00 54.13 55.78 2h45 s LEU 87 Cb -0.10 -3.54 -0.17 0.00 0.50 0.00 0.00 46.19 42.88 2h45 s LEU 87 CO -0.01 -0.90 0.20 2.30 -1.32 0.00 0.00 176.35 176.62 2h45 n ILE 88 N 5.60 0.23 -3.66 6.68 -5.35 -0.37 -4.99 119.36 117.51 2h45 n ILE 88 Ca 0.16 -0.34 -0.06 0.00 -0.27 0.00 0.00 62.75 62.24 2h45 n ILE 88 Cb 0.44 -0.05 -0.07 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 -4.13 -0.78 -0.17 7.28 2.96 -1.21 -4.85 118.68 117.77 2h45 s LEU 89 Ca -0.05 1.32 -0.02 0.00 -0.22 0.00 0.00 54.13 55.17 2h45 s LEU 89 Cb 0.06 1.99 0.05 0.00 0.50 0.00 0.00 46.19 48.79 2h45 s LEU 89 CO 0.49 -0.22 0.00 -0.55 -1.32 0.00 0.00 176.35 174.75 2h45 s SER 90 N 2.09 2.78 0.08 3.68 0.15 -1.26 0.07 113.70 121.30 2h45 s SER 90 Ca -0.07 -0.71 -0.08 0.00 0.70 0.00 0.00 55.95 55.79 2h45 s SER 90 Cb -0.09 -0.70 -0.01 0.00 -1.71 0.00 0.00 66.02 63.52 2h45 s SER 90 CO -0.17 -0.26 0.17 0.28 1.20 0.00 0.00 173.24 174.46 2h45 s THR 91 N 1.78 0.15 0.18 6.45 -1.32 0.16 -5.00 115.64 118.04 2h45 s THR 91 Ca -0.00 -1.22 0.10 0.00 -1.21 0.00 0.00 61.69 59.36 2h45 s THR 91 Cb -0.16 -1.32 -0.04 0.00 -1.51 0.00 0.00 72.50 69.46 2h45 s THR 91 CO -0.07 -0.67 -0.17 -0.94 -2.21 0.00 0.00 174.62 170.55 2h45 s SER 92 N -2.81 3.82 0.04 8.08 1.04 -1.26 0.64 113.70 123.25 2h45 s SER 92 Ca 0.04 -0.71 -0.00 0.00 0.48 0.00 0.00 55.95 55.76 2h45 s SER 92 Cb 0.05 -0.48 -0.03 0.00 0.10 0.00 0.00 66.02 65.65 2h45 s SER 92 CO -0.10 0.12 -0.03 -1.10 0.98 0.00 0.00 173.24 173.10 2h45 s GLN 93 N -2.67 0.52 -0.27 4.02 -0.21 0.21 -4.97 119.66 116.30 2h45 s GLN 93 Ca 0.22 -0.99 0.02 0.00 0.02 0.00 0.00 55.36 54.63 2h45 s GLN 93 Cb -0.09 0.12 0.07 0.00 1.00 0.00 0.00 33.01 34.12 2h45 s GLN 93 CO 0.12 -0.08 -0.05 0.99 -2.12 0.00 0.00 175.29 174.15 2h45 s THR 94 N -2.92 1.88 -1.41 -0.19 2.01 -1.26 -0.42 115.64 113.33 2h45 s THR 94 Ca -0.01 -1.59 0.00 0.00 0.31 0.00 0.00 61.69 60.39 2h45 s THR 94 Cb 0.01 -2.14 0.00 0.00 0.01 0.00 0.00 72.50 70.38 2h45 s THR 94 CO -0.06 -0.18 0.35 0.35 -0.69 0.00 0.00 174.62 174.39