#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 0.14 -2.64 1.61 -0.04 -1.26 -4.70 135.00 128.10 2h45 n PRO 2 Ca 0.00 0.00 -0.36 0.00 -0.04 0.00 0.00 63.50 63.10 2h45 n PRO 2 Cb 0.00 -1.33 -0.05 0.00 -0.04 0.00 0.00 33.50 32.08 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 -1.66 4.12 0.00 1.53 1.43 -1.26 -4.85 118.68 117.99 2h45 s LEU 3 Ca 0.04 1.93 0.00 0.00 -1.03 0.00 0.00 54.13 55.07 2h45 s LEU 3 Cb 0.02 -4.24 0.00 0.00 0.03 0.00 0.00 46.19 42.00 2h45 s LEU 3 CO 0.03 -0.40 0.00 0.61 0.23 0.00 0.00 176.35 176.82 2h45 n GLY 4 N 0.17 -2.19 0.29 -3.19 0.00 -1.26 -4.93 105.19 94.08 2h45 n GLY 4 Ca 0.05 0.78 0.13 0.00 0.00 0.00 0.00 46.02 46.98 2h45 n GLY 4 CO 0.00 0.00 0.00 0.23 0.00 0.00 0.00 173.32 173.55 2h45 h SER 5 N 0.00 0.00 -3.68 1.61 0.87 -1.95 -3.48 113.55 106.92 2h45 h SER 5 Ca 0.00 0.00 0.28 0.00 -1.23 0.00 0.00 61.79 60.84 2h45 h SER 5 Cb 0.00 0.00 -0.16 0.00 -0.44 0.00 0.00 62.40 61.80 2h45 h SER 5 CO 0.00 0.00 -1.22 1.41 -0.53 0.00 0.00 176.83 176.49 2h45 n HIS 6 N -4.07 -3.92 1.19 2.24 -0.00 -1.26 -4.30 115.22 105.09 2h45 n HIS 6 Ca -0.03 2.16 0.11 0.00 -0.00 0.00 0.00 57.72 59.96 2h45 n HIS 6 Cb 0.08 -3.52 0.60 0.00 -0.00 0.00 0.00 29.99 27.16 2h45 n HIS 6 CO 0.00 0.00 0.00 1.28 -0.00 0.00 0.00 176.34 177.62 2h45 n LEU 7 N -4.01 0.00 -4.33 2.41 7.99 -1.26 -4.69 117.00 113.11 2h45 n LEU 7 Ca -0.08 0.17 -0.31 0.00 -0.01 0.00 0.00 56.01 55.78 2h45 n LEU 7 Cb 0.64 -0.17 -0.16 0.00 -0.11 0.00 0.00 43.42 43.63 2h45 n LEU 7 CO 0.03 -0.05 -0.55 0.54 -1.51 0.00 0.00 177.39 175.85 2h45 s VAL 8 N -2.35 2.22 -0.11 4.08 0.11 -1.26 -5.12 120.40 117.98 2h45 s VAL 8 Ca 0.26 -1.04 -0.20 0.00 -2.93 0.00 0.00 61.98 58.07 2h45 s VAL 8 Cb 0.15 -1.79 -0.04 0.00 -1.53 0.00 0.00 36.38 33.17 2h45 s VAL 8 CO 0.31 0.58 0.54 0.00 -3.33 0.00 0.00 175.10 173.20 2h45 s ALA 9 N -0.59 3.44 0.09 1.54 0.00 -1.26 -5.00 121.76 119.98 2h45 s ALA 9 Ca 0.09 -0.12 0.04 0.00 0.00 0.00 0.00 51.96 51.98 2h45 s ALA 9 Cb -0.10 -2.74 -0.03 0.00 0.00 0.00 0.00 23.12 20.24 2h45 s ALA 9 CO -0.00 -0.06 -0.11 -0.08 0.00 0.00 0.00 175.76 175.51 2h45 s THR 10 N 0.74 0.97 0.00 0.00 -1.32 -1.26 -4.73 115.64 110.04 2h45 s THR 10 Ca 0.29 -1.59 0.00 0.00 -1.21 0.00 0.00 61.69 59.18 2h45 s THR 10 Cb -0.16 -1.31 0.00 0.00 -1.51 0.00 0.00 72.50 69.53 2h45 s THR 10 CO 0.12 -0.51 0.00 -0.24 -2.21 0.00 0.00 174.62 171.79 2h45 n SER 11 N 0.67 -1.89 -1.39 8.08 2.88 -1.26 -4.42 113.62 116.29 2h45 n SER 11 Ca -0.17 0.00 0.01 0.00 -1.33 0.00 0.00 58.87 57.38 2h45 n SER 11 Cb 0.57 -1.72 -0.00 0.00 -0.75 0.00 0.00 64.21 62.31 2h45 n SER 11 CO 0.00 0.00 0.00 1.21 -1.23 0.00 0.00 175.04 175.02 2h45 n GLU 12 N 0.14 -2.76 0.17 -1.46 2.13 -1.26 -4.63 120.64 112.96 2h45 n GLU 12 Ca 0.00 2.15 -0.14 0.00 0.66 0.00 0.00 57.16 59.83 2h45 n GLU 12 Cb 0.16 -2.88 -0.07 0.00 0.27 0.00 0.00 31.44 28.92 2h45 n GLU 12 CO 0.00 0.00 0.00 0.77 -0.41 0.00 0.00 177.13 177.49 2h45 h SER 13 N 0.01 -0.60 -3.23 4.31 0.02 -1.99 -3.41 113.55 108.66 2h45 h SER 13 Ca -0.01 0.05 -0.63 0.00 -0.84 0.00 0.00 61.79 60.36 2h45 h SER 13 Cb 0.68 0.20 -0.15 0.00 0.14 0.00 0.00 62.40 63.26 2h45 h SER 13 CO 0.00 -0.34 -0.58 0.68 -1.14 0.00 0.00 176.83 175.46 2h45 s VAL 14 N -6.09 4.68 0.40 2.27 -7.23 -1.26 -4.89 120.40 108.28 2h45 s VAL 14 Ca -0.16 -0.08 0.08 0.00 -1.81 0.00 0.00 61.98 60.01 2h45 s VAL 14 Cb 0.06 -3.07 -0.04 0.00 0.56 0.00 0.00 36.38 33.89 2h45 s VAL 14 CO 0.64 0.51 0.23 -0.89 -0.31 0.00 0.00 175.10 175.28 2h45 s THR 15 N 0.01 2.49 -1.43 5.32 2.01 -1.26 -4.46 115.64 118.32 2h45 s THR 15 Ca 0.05 -1.60 0.00 0.00 0.31 0.00 0.00 61.69 60.45 2h45 s THR 15 Cb -0.12 -3.00 0.00 0.00 0.01 0.00 0.00 72.50 69.39 2h45 s THR 15 CO 0.01 -0.02 0.00 -0.62 -0.69 0.00 0.00 174.62 173.30 2h45 n GLU 16 N -1.31 -1.38 0.00 4.92 -0.58 -1.26 -4.48 120.64 116.55 2h45 n GLU 16 Ca -0.00 0.96 0.00 0.00 -0.42 0.00 0.00 57.16 57.69 2h45 n GLU 16 Cb 0.63 -5.23 0.00 0.00 -0.57 0.00 0.00 31.44 26.27 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 -2.39 0.00 0.00 -3.67 -0.00 -1.26 -3.39 119.36 108.65 2h45 n ILE 17 Ca -0.13 0.90 0.00 0.00 -0.00 0.00 0.00 62.75 63.51 2h45 n ILE 17 Cb 0.55 -1.34 0.00 0.00 -0.00 0.00 0.00 39.64 38.85 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 -0.95 0.00 0.27 1.39 -2.24 -1.26 0.36 114.28 111.84 2h45 n THR 18 Ca 0.00 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.78 2h45 n THR 18 Cb 0.00 0.00 0.00 0.00 -2.10 0.00 0.00 70.33 68.23 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 3.27 2.15 -2.89 6.98 0.00 -1.26 -4.58 120.51 124.18 2h45 n ALA 19 Ca 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 53.44 53.22 2h45 n ALA 19 Cb 0.00 -1.15 0.02 0.00 0.00 0.00 0.00 19.45 18.32 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 1.05 -5.64 -4.73 0.00 3.41 1.11 -1.44 113.62 107.37 2h45 n SER 20 Ca 0.00 -0.21 -0.37 0.00 -0.26 0.00 0.00 58.87 58.03 2h45 n SER 20 Cb 0.23 -4.61 0.06 0.00 -0.26 0.00 0.00 64.21 59.63 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 -2.52 4.71 0.03 4.04 1.04 0.36 -4.64 113.70 116.72 2h45 s SER 21 Ca 0.23 2.65 0.04 0.00 0.48 0.00 0.00 55.95 59.34 2h45 s SER 21 Cb -0.11 -2.62 -0.04 0.00 0.10 0.00 0.00 66.02 63.36 2h45 s SER 21 CO 0.28 -1.94 -0.05 -0.36 0.98 0.00 0.00 173.24 172.16 2h45 s PHE 22 N -1.38 2.93 -0.32 5.02 0.08 -0.31 -4.20 117.98 119.79 2h45 s PHE 22 Ca 0.81 -0.03 0.01 0.00 0.12 0.00 0.00 56.93 57.84 2h45 s PHE 22 Cb -0.38 -1.59 0.08 0.00 -0.57 0.00 0.00 43.02 40.56 2h45 s PHE 22 CO 0.41 0.41 0.03 0.08 -0.10 0.00 0.00 175.22 176.05 2h45 s VAL 23 N -1.09 2.63 -0.06 -0.44 1.01 -1.26 0.43 120.40 121.62 2h45 s VAL 23 Ca 0.19 -1.88 0.02 0.00 0.00 0.00 0.00 61.98 60.31 2h45 s VAL 23 Cb -0.11 -2.71 -0.03 0.00 0.00 0.00 0.00 36.38 33.53 2h45 s VAL 23 CO 0.10 -0.36 -0.12 -0.69 0.00 0.00 0.00 175.10 174.04 2h45 s VAL 24 N 1.08 3.27 0.12 2.92 1.01 -0.63 -4.94 120.40 123.24 2h45 s VAL 24 Ca 0.02 -0.64 0.07 0.00 0.00 0.00 0.00 61.98 61.42 2h45 s VAL 24 Cb -0.20 -2.31 -0.04 0.00 0.00 0.00 0.00 36.38 33.83 2h45 s VAL 24 CO -0.05 0.59 -0.16 -0.94 0.00 0.00 0.00 175.10 174.54 2h45 s SER 25 N -0.66 2.15 0.00 3.32 1.04 -1.26 -0.79 113.70 117.50 2h45 s SER 25 Ca 0.10 -0.78 0.00 0.00 0.48 0.00 0.00 55.95 55.75 2h45 s SER 25 Cb -0.11 -0.09 0.00 0.00 0.10 0.00 0.00 66.02 65.92 2h45 s SER 25 CO 0.01 -0.09 0.00 -2.67 0.98 0.00 0.00 173.24 171.47 2h45 n TRP 26 N 0.66 -0.23 -5.10 5.02 2.14 -0.07 -4.98 117.44 114.87 2h45 n TRP 26 Ca -0.16 0.00 -0.32 0.00 2.07 0.00 0.00 57.50 59.09 2h45 n TRP 26 Cb 0.56 0.00 -0.16 0.00 -0.81 0.00 0.00 31.31 30.90 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 -2.13 2.39 0.52 -1.67 1.01 -1.26 -4.79 120.40 114.47 2h45 s VAL 27 Ca 0.00 -0.93 0.31 0.00 0.00 0.00 0.00 61.98 61.36 2h45 s VAL 27 Cb 0.00 -1.92 0.48 0.00 0.00 0.00 0.00 36.38 34.94 2h45 s VAL 27 CO 0.00 0.56 1.86 0.28 0.00 0.00 0.00 175.10 177.80 2h45 h SER 28 N 6.31 0.07 0.00 3.32 0.02 -1.92 -3.43 113.55 117.92 2h45 h SER 28 Ca -0.28 0.01 0.00 0.00 -0.84 0.00 0.00 61.79 60.68 2h45 h SER 28 Cb 1.20 -0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.74 2h45 h SER 28 CO 0.49 0.02 0.00 0.00 -1.14 0.00 0.00 176.83 176.20 2h45 n ALA 29 N -2.69 0.00 -3.59 3.77 0.00 -1.26 -4.75 120.51 111.99 2h45 n ALA 29 Ca 0.20 0.00 -0.13 0.00 0.00 0.00 0.00 53.44 53.52 2h45 n ALA 29 Cb 0.99 -0.63 -0.06 0.00 0.00 0.00 0.00 19.45 19.75 2h45 n ALA 29 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 2h45 s SER 30 N -1.11 -0.53 -0.01 0.00 0.15 -1.26 -5.03 113.70 105.91 2h45 s SER 30 Ca 0.00 0.79 0.18 0.00 0.70 0.00 0.00 55.95 57.61 2h45 s SER 30 Cb 0.00 0.71 -0.21 0.00 -1.71 0.00 0.00 66.02 64.81 2h45 s SER 30 CO 0.00 -0.35 0.67 -0.67 1.20 0.00 0.00 173.24 174.09 2h45 n ASP 31 N 1.49 0.83 -0.16 5.45 -0.08 -1.26 -4.25 116.55 118.56 2h45 n ASP 31 Ca -0.14 -0.70 0.14 0.00 -1.51 0.00 0.00 54.79 52.58 2h45 n ASP 31 Cb 0.57 1.20 0.52 0.00 2.34 0.00 0.00 41.12 45.74 2h45 n ASP 31 CO 0.00 0.00 0.00 0.35 0.12 0.00 0.00 177.20 177.67 2h45 n THR 32 N -1.59 0.00 -1.89 5.18 -2.24 -1.26 -4.89 114.28 107.59 2h45 n THR 32 Ca 0.02 -0.09 -0.41 0.00 -2.27 0.00 0.00 64.05 61.30 2h45 n THR 32 Cb 0.32 0.09 -0.02 0.00 -2.10 0.00 0.00 70.33 68.63 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 -2.49 2.30 -0.63 2.28 0.11 -1.26 -3.39 120.40 117.33 2h45 s VAL 33 Ca 0.27 0.27 0.22 0.00 -2.93 0.00 0.00 61.98 59.81 2h45 s VAL 33 Cb 0.20 -3.17 -0.17 0.00 -1.53 0.00 0.00 36.38 31.71 2h45 s VAL 33 CO 0.49 0.05 0.93 -1.20 -3.33 0.00 0.00 175.10 172.04 2h45 n SER 34 N 1.73 0.61 0.00 3.54 7.64 0.69 -4.59 113.62 123.24 2h45 n SER 34 Ca 0.05 -0.36 0.00 0.00 1.01 0.00 0.00 58.87 59.57 2h45 n SER 34 Cb 0.39 1.00 0.00 0.00 -1.01 0.00 0.00 64.21 64.59 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 1.39 -0.22 3.33 0.23 0.00 -1.14 -3.18 105.19 105.59 2h45 n GLY 35 Ca 0.02 -0.97 -0.25 0.00 0.00 0.00 0.00 46.02 44.81 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 1.97 -0.09 1.61 0.08 0.46 0.22 117.98 120.23 2h45 s PHE 36 Ca 0.00 -0.41 0.00 0.00 0.12 0.00 0.00 56.93 56.64 2h45 s PHE 36 Cb 0.00 -1.06 0.02 0.00 -0.57 0.00 0.00 43.02 41.41 2h45 s PHE 36 CO 0.00 0.27 -0.07 0.50 -0.10 0.00 0.00 175.22 175.82 2h45 s ARG 37 N -2.08 1.39 -0.15 0.44 3.52 1.00 0.29 118.95 123.36 2h45 s ARG 37 Ca 0.10 -0.23 -0.05 0.00 -0.13 0.00 0.00 55.73 55.43 2h45 s ARG 37 Cb -0.09 -1.42 -0.03 0.00 -1.56 0.00 0.00 34.95 31.84 2h45 s ARG 37 CO 0.05 -0.21 0.01 0.08 -0.81 0.00 0.00 175.30 174.43 2h45 s VAL 38 N 1.49 4.38 -0.07 7.11 1.01 0.94 -0.07 120.40 135.20 2h45 s VAL 38 Ca 0.00 -0.19 0.04 0.00 0.00 0.00 0.00 61.98 61.83 2h45 s VAL 38 Cb -0.13 -2.92 -0.00 0.00 0.00 0.00 0.00 36.38 33.32 2h45 s VAL 38 CO -0.05 0.51 -0.21 -0.70 0.00 0.00 0.00 175.10 174.65 2h45 s GLU 39 N 0.05 2.39 0.00 2.72 2.12 -0.00 -0.41 118.70 125.57 2h45 s GLU 39 Ca 0.03 -0.75 -0.00 0.00 0.36 0.00 0.00 54.97 54.60 2h45 s GLU 39 Cb -0.13 -1.94 -0.00 0.00 0.26 0.00 0.00 34.13 32.32 2h45 s GLU 39 CO 0.02 0.24 0.00 1.52 -0.54 0.00 0.00 175.26 176.49 2h45 s TYR 40 N 0.16 0.02 0.16 5.30 1.13 -1.00 -1.09 117.35 122.03 2h45 s TYR 40 Ca -0.10 -0.05 -0.12 0.00 -1.41 0.00 0.00 57.07 55.39 2h45 s TYR 40 Cb -0.15 -0.02 0.01 0.00 -1.10 0.00 0.00 41.96 40.70 2h45 s TYR 40 CO 0.05 -0.02 0.36 -1.83 -2.51 0.00 0.00 175.55 171.59 2h45 s GLU 41 N -0.16 1.17 0.09 -3.49 -1.05 -1.01 -2.19 118.70 112.07 2h45 s GLU 41 Ca -0.02 -1.00 -0.30 0.00 -0.15 0.00 0.00 54.97 53.50 2h45 s GLU 41 Cb -0.01 0.43 -0.06 0.00 -0.44 0.00 0.00 34.13 34.04 2h45 s GLU 41 CO -0.00 -0.45 1.14 -0.51 0.95 0.00 0.00 175.26 176.39 2h45 s LEU 42 N -2.91 4.41 0.23 1.83 1.43 -1.26 -0.26 118.68 122.15 2h45 s LEU 42 Ca 0.12 2.00 0.26 0.00 -1.03 0.00 0.00 54.13 55.47 2h45 s LEU 42 Cb 0.02 -3.59 0.82 0.00 0.03 0.00 0.00 46.19 43.47 2h45 s LEU 42 CO -0.04 -0.36 1.77 -1.54 0.23 0.00 0.00 176.35 176.41 2h45 n SER 43 N 3.39 0.84 0.00 2.29 3.41 0.56 -2.52 113.62 121.58 2h45 n SER 43 Ca 0.06 0.59 0.00 0.00 -0.26 0.00 0.00 58.87 59.27 2h45 n SER 43 Cb 0.47 -0.81 0.00 0.00 -0.26 0.00 0.00 64.21 63.61 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 -2.30 0.00 0.26 4.33 -0.58 -1.26 -4.64 120.64 116.45 2h45 n GLU 44 Ca 0.05 0.00 0.11 0.00 -0.42 0.00 0.00 57.16 56.90 2h45 n GLU 44 Cb 0.41 -0.30 0.74 0.00 -0.57 0.00 0.00 31.44 31.72 2h45 n GLU 44 CO 0.00 0.00 0.00 0.93 -0.48 0.00 0.00 177.13 177.58 2h45 h GLU 45 N 0.00 0.00 -3.81 3.49 5.08 -1.91 -3.46 114.58 113.97 2h45 h GLU 45 Ca 0.00 0.00 -0.23 0.00 -1.00 0.00 0.00 59.36 58.13 2h45 h GLU 45 Cb 0.00 0.00 0.08 0.00 0.50 0.00 0.00 28.75 29.33 2h45 h GLU 45 CO 0.00 0.00 -0.39 0.41 -1.00 0.00 0.00 179.01 178.03 2h45 n GLY 46 N -1.47 0.09 3.09 -3.84 0.00 -1.05 -5.00 105.19 97.00 2h45 n GLY 46 Ca -0.02 -0.14 -0.30 0.00 0.00 0.00 0.00 46.02 45.57 2h45 n GLY 46 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 2h45 n ASP 47 N -1.13 -4.07 -4.77 1.61 5.68 -1.26 -4.91 116.55 107.70 2h45 n ASP 47 Ca 0.00 -0.86 -0.38 0.00 -0.50 0.00 0.00 54.79 53.05 2h45 n ASP 47 Cb 0.54 -0.96 -0.04 0.00 -1.14 0.00 0.00 41.12 39.51 2h45 n ASP 47 CO 0.00 0.00 0.00 -1.83 -1.33 0.00 0.00 177.20 174.04 2h45 s GLU 48 N -5.03 4.33 0.56 0.11 1.03 -1.26 -4.57 118.70 113.87 2h45 s GLU 48 Ca 0.65 1.68 -0.18 0.00 0.03 0.00 0.00 54.97 57.15 2h45 s GLU 48 Cb -0.11 -2.82 -0.05 0.00 -0.80 0.00 0.00 34.13 30.35 2h45 s GLU 48 CO 0.54 -0.03 1.09 -1.25 -1.33 0.00 0.00 175.26 174.29 2h45 s PRO 49 N -2.05 3.35 0.09 -4.83 0.04 -1.26 -4.81 135.00 125.53 2h45 s PRO 49 Ca 0.52 1.44 0.09 0.00 0.04 0.00 0.00 61.00 63.10 2h45 s PRO 49 Cb -0.27 -2.02 -0.03 0.00 0.04 0.00 0.00 34.50 32.21 2h45 s PRO 49 CO 0.35 -0.82 -0.23 -0.65 0.04 0.00 0.00 177.00 175.68 2h45 s GLN 50 N -3.56 1.35 -0.03 4.56 -0.21 -0.93 -4.98 119.66 115.87 2h45 s GLN 50 Ca 0.69 -1.17 0.05 0.00 0.02 0.00 0.00 55.36 54.95 2h45 s GLN 50 Cb -0.20 -1.65 -0.01 0.00 1.00 0.00 0.00 33.01 32.15 2h45 s GLN 50 CO 0.30 0.40 -0.17 0.71 -2.12 0.00 0.00 175.29 174.41 2h45 s TYR 51 N -1.01 1.64 -0.11 0.91 2.02 -1.26 -2.37 117.35 117.18 2h45 s TYR 51 Ca 0.10 -0.41 0.03 0.00 -0.37 0.00 0.00 57.07 56.41 2h45 s TYR 51 Cb -0.10 -1.09 0.01 0.00 -0.40 0.00 0.00 41.96 40.38 2h45 s TYR 51 CO 0.04 -0.11 -0.20 -0.51 -1.57 0.00 0.00 175.55 173.20 2h45 s LEU 52 N -0.12 1.96 -0.16 -1.29 1.43 0.45 -4.93 118.68 116.03 2h45 s LEU 52 Ca 0.00 -0.51 -0.07 0.00 -1.03 0.00 0.00 54.13 52.53 2h45 s LEU 52 Cb -0.10 -1.27 -0.04 0.00 0.03 0.00 0.00 46.19 44.81 2h45 s LEU 52 CO 0.01 0.09 0.08 -1.81 0.23 0.00 0.00 176.35 174.95 2h45 s ASP 53 N 0.63 5.79 0.13 2.29 1.01 -1.26 -0.04 116.67 125.22 2h45 s ASP 53 Ca -0.13 0.19 0.05 0.00 0.71 0.00 0.00 52.55 53.36 2h45 s ASP 53 Cb -0.16 -1.93 -0.04 0.00 1.01 0.00 0.00 42.92 41.80 2h45 s ASP 53 CO 0.03 0.25 -0.11 -0.76 0.21 0.00 0.00 175.17 174.80 2h45 s LEU 54 N -0.10 2.46 0.76 1.23 1.43 0.15 -4.95 118.68 119.65 2h45 s LEU 54 Ca 0.08 -0.90 -0.11 0.00 -1.03 0.00 0.00 54.13 52.17 2h45 s LEU 54 Cb -0.12 -0.39 0.05 0.00 0.03 0.00 0.00 46.19 45.76 2h45 s LEU 54 CO 0.01 -0.26 1.08 -2.16 0.23 0.00 0.00 176.35 175.25 2h45 s PRO 55 N -3.18 2.36 0.12 1.29 0.04 -1.26 0.17 135.00 134.54 2h45 s PRO 55 Ca 0.11 1.07 0.07 0.00 0.04 0.00 0.00 61.00 62.30 2h45 s PRO 55 Cb -0.01 -1.92 0.38 0.00 0.04 0.00 0.00 34.50 32.99 2h45 s PRO 55 CO 0.01 -1.55 1.15 -1.13 0.04 0.00 0.00 177.00 175.53 2h45 n SER 56 N -3.45 0.18 -0.14 6.66 3.41 -1.19 0.52 113.62 119.62 2h45 n SER 56 Ca 0.08 0.53 0.12 0.00 -0.26 0.00 0.00 58.87 59.34 2h45 n SER 56 Cb 0.53 -0.53 0.26 0.00 -0.26 0.00 0.00 64.21 64.21 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 -1.71 0.00 -2.80 6.66 -2.24 -1.26 -4.88 114.28 108.05 2h45 n THR 57 Ca -0.00 -0.07 -0.41 0.00 -2.27 0.00 0.00 64.05 61.30 2h45 n THR 57 Cb 0.10 0.43 -0.04 0.00 -2.10 0.00 0.00 70.33 68.72 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 -2.75 3.27 0.00 6.98 0.00 0.19 -4.92 121.76 124.52 2h45 s ALA 58 Ca 0.17 0.49 0.00 0.00 0.00 0.00 0.00 51.96 52.62 2h45 s ALA 58 Cb 0.18 -3.21 0.00 0.00 0.00 0.00 0.00 23.12 20.09 2h45 s ALA 58 CO 0.63 -0.02 0.71 0.25 0.00 0.00 0.00 175.76 177.33 2h45 n THR 59 N 2.89 0.51 -3.50 0.00 -2.24 -1.26 -4.87 114.28 105.81 2h45 n THR 59 Ca 0.01 -0.58 -0.14 0.00 -2.27 0.00 0.00 64.05 61.07 2h45 n THR 59 Cb 0.50 0.83 -0.04 0.00 -2.10 0.00 0.00 70.33 69.51 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 -0.51 -0.55 -0.07 3.42 1.04 -1.26 -0.89 113.70 114.88 2h45 s SER 60 Ca 0.00 0.37 -0.19 0.00 0.48 0.00 0.00 55.95 56.61 2h45 s SER 60 Cb 0.00 0.50 0.04 0.00 0.10 0.00 0.00 66.02 66.66 2h45 s SER 60 CO 0.00 -0.68 0.45 0.54 0.98 0.00 0.00 173.24 174.53 2h45 s VAL 61 N -2.16 0.03 -0.19 5.02 0.11 0.03 -5.00 120.40 118.24 2h45 s VAL 61 Ca -0.04 -0.22 -0.07 0.00 -2.93 0.00 0.00 61.98 58.72 2h45 s VAL 61 Cb -0.00 -0.72 -0.04 0.00 -1.53 0.00 0.00 36.38 34.08 2h45 s VAL 61 CO -0.00 -0.12 0.07 0.21 -3.33 0.00 0.00 175.10 171.92 2h45 s ASN 62 N -0.82 5.60 -0.49 3.54 2.47 -1.26 -1.60 114.94 122.38 2h45 s ASN 62 Ca -0.09 0.06 -0.10 0.00 0.42 0.00 0.00 52.86 53.14 2h45 s ASN 62 Cb -0.03 -1.96 0.12 0.00 -1.45 0.00 0.00 41.25 37.93 2h45 s ASN 62 CO 0.05 0.15 0.38 -0.63 -3.72 0.00 0.00 177.10 173.33 2h45 s ILE 63 N 0.50 4.39 0.00 -5.21 1.01 0.17 -4.91 121.20 117.15 2h45 s ILE 63 Ca 0.03 -1.78 0.00 0.00 0.00 0.00 0.00 60.65 58.90 2h45 s ILE 63 Cb -0.13 -3.88 0.00 0.00 0.01 0.00 0.00 42.46 38.47 2h45 s ILE 63 CO 0.01 -0.80 0.00 -0.81 0.00 0.00 0.00 174.94 173.34 2h45 n PRO 64 N 4.92 0.57 -3.28 2.79 -0.04 -1.26 -1.17 135.00 137.52 2h45 n PRO 64 Ca -0.08 0.00 -0.24 0.00 -0.04 0.00 0.00 63.50 63.14 2h45 n PRO 64 Cb 0.41 0.00 0.04 0.00 -0.04 0.00 0.00 33.50 33.90 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 -2.82 -5.70 -4.82 3.54 8.00 -1.26 -4.91 116.55 108.58 2h45 n ASP 65 Ca 0.00 -0.40 -0.38 0.00 0.71 0.00 0.00 54.79 54.72 2h45 n ASP 65 Cb 0.00 -4.59 -0.06 0.00 -0.02 0.00 0.00 41.12 36.45 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 -6.85 4.43 -0.38 0.64 1.43 -0.52 -5.05 118.68 112.38 2h45 s LEU 66 Ca 0.41 0.84 -0.25 0.00 -1.03 0.00 0.00 54.13 54.11 2h45 s LEU 66 Cb -0.19 -2.51 0.02 0.00 0.03 0.00 0.00 46.19 43.54 2h45 s LEU 66 CO 0.51 0.29 0.90 -0.76 0.23 0.00 0.00 176.35 177.52 2h45 s LEU 67 N -0.78 4.02 0.29 1.79 1.43 -1.26 -4.27 118.68 119.90 2h45 s LEU 67 Ca 0.22 0.50 -0.29 0.00 -1.03 0.00 0.00 54.13 53.53 2h45 s LEU 67 Cb -0.16 -3.22 -0.13 0.00 0.03 0.00 0.00 46.19 42.72 2h45 s LEU 67 CO 0.11 -0.85 1.27 -2.65 0.23 0.00 0.00 176.35 174.46 2h45 n PRO 68 N 6.75 1.92 -0.78 1.29 -0.02 -1.26 -2.20 135.00 140.69 2h45 n PRO 68 Ca 0.06 0.68 0.00 0.00 -2.02 0.00 0.00 63.50 62.22 2h45 n PRO 68 Cb 0.48 -2.24 0.00 0.00 -0.02 0.00 0.00 33.50 31.72 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 1.35 0.56 3.28 -1.23 0.00 -1.26 -5.03 105.19 102.85 2h45 n GLY 69 Ca 0.08 -0.43 -0.24 0.00 0.00 0.00 0.00 46.02 45.43 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 -0.89 1.20 -0.15 1.61 1.81 -0.93 -4.96 118.95 116.65 2h45 s ARG 70 Ca 0.00 -1.10 -0.10 0.00 -1.72 0.00 0.00 55.73 52.81 2h45 s ARG 70 Cb 0.00 -1.43 -0.05 0.00 -0.45 0.00 0.00 34.95 33.02 2h45 s ARG 70 CO 0.00 0.34 0.18 0.21 -0.68 0.00 0.00 175.30 175.35 2h45 s LYS 71 N -1.71 3.88 0.17 3.54 2.20 -1.26 -2.21 119.74 124.35 2h45 s LYS 71 Ca 0.07 -0.09 0.10 0.00 -0.36 0.00 0.00 55.97 55.69 2h45 s LYS 71 Cb -0.10 -3.31 -0.04 0.00 -1.51 0.00 0.00 37.83 32.87 2h45 s LYS 71 CO 0.04 0.51 -0.23 0.71 -0.36 0.00 0.00 175.35 176.02 2h45 s TYR 72 N -0.29 2.16 -0.19 4.03 1.51 -0.01 -0.33 117.35 124.23 2h45 s TYR 72 Ca 0.13 -0.39 -0.04 0.00 -1.01 0.00 0.00 57.07 55.76 2h45 s TYR 72 Cb -0.12 -1.09 -0.02 0.00 -0.11 0.00 0.00 41.96 40.62 2h45 s TYR 72 CO 0.02 0.42 -0.02 0.42 -1.11 0.00 0.00 175.55 175.28 2h45 s ILE 73 N -1.63 3.82 -0.14 2.71 1.01 0.64 -1.19 121.20 126.42 2h45 s ILE 73 Ca 0.18 -0.37 -0.00 0.00 0.00 0.00 0.00 60.65 60.46 2h45 s ILE 73 Cb -0.08 -2.71 -0.01 0.00 0.01 0.00 0.00 42.46 39.67 2h45 s ILE 73 CO 0.08 0.45 -0.13 -0.69 0.00 0.00 0.00 174.94 174.65 2h45 s VAL 74 N 0.87 2.98 -0.06 2.92 1.01 0.19 -2.40 120.40 125.91 2h45 s VAL 74 Ca 0.00 -0.68 -0.00 0.00 0.00 0.00 0.00 61.98 61.29 2h45 s VAL 74 Cb -0.14 -2.25 0.03 0.00 0.00 0.00 0.00 36.38 34.01 2h45 s VAL 74 CO 0.02 0.52 -0.01 0.20 0.00 0.00 0.00 175.10 175.83 2h45 s ASN 75 N 0.45 1.19 -0.20 3.32 0.01 -0.25 -0.43 114.94 119.03 2h45 s ASN 75 Ca -0.10 -0.08 -0.08 0.00 -0.71 0.00 0.00 52.86 51.89 2h45 s ASN 75 Cb -0.16 -0.40 -0.04 0.00 0.41 0.00 0.00 41.25 41.06 2h45 s ASN 75 CO 0.05 -0.14 0.08 -0.69 -1.51 0.00 0.00 177.10 174.89 2h45 s VAL 76 N 1.51 4.81 0.00 1.60 1.01 0.49 -0.82 120.40 129.00 2h45 s VAL 76 Ca -0.02 -0.02 0.07 0.00 0.00 0.00 0.00 61.98 62.01 2h45 s VAL 76 Cb -0.13 -3.19 -0.03 0.00 0.00 0.00 0.00 36.38 33.03 2h45 s VAL 76 CO -0.03 0.43 -0.21 -0.31 0.00 0.00 0.00 175.10 174.98 2h45 s TYR 77 N 0.62 2.49 -0.15 5.22 2.02 0.90 -2.30 117.35 126.15 2h45 s TYR 77 Ca 0.04 -0.31 -0.06 0.00 -0.37 0.00 0.00 57.07 56.37 2h45 s TYR 77 Cb -0.13 -1.50 -0.04 0.00 -0.40 0.00 0.00 41.96 39.89 2h45 s TYR 77 CO 0.01 0.13 0.07 1.14 -1.57 0.00 0.00 175.55 175.33 2h45 s GLN 78 N -0.99 3.70 -0.22 -0.62 -2.07 -0.13 -0.00 119.66 119.34 2h45 s GLN 78 Ca 0.12 -0.31 -0.12 0.00 -1.82 0.00 0.00 55.36 53.23 2h45 s GLN 78 Cb -0.10 -3.14 -0.05 0.00 -1.09 0.00 0.00 33.01 28.63 2h45 s GLN 78 CO 0.02 0.45 0.23 0.42 -1.32 0.00 0.00 175.29 175.09 2h45 s ILE 79 N -0.14 5.32 0.73 3.63 1.01 0.13 -1.17 121.20 130.71 2h45 s ILE 79 Ca 0.07 0.34 -0.09 0.00 0.00 0.00 0.00 60.65 60.97 2h45 s ILE 79 Cb -0.12 -3.56 0.05 0.00 0.01 0.00 0.00 42.46 38.84 2h45 s ILE 79 CO 0.01 0.34 1.07 -0.94 0.00 0.00 0.00 174.94 175.42 2h45 s SER 80 N 0.91 4.89 0.60 3.58 1.04 0.15 0.25 113.70 125.13 2h45 s SER 80 Ca 0.11 0.70 0.40 0.00 0.48 0.00 0.00 55.95 57.64 2h45 s SER 80 Cb -0.13 -1.36 2.08 0.00 0.10 0.00 0.00 66.02 66.70 2h45 s SER 80 CO 0.04 -1.60 2.21 -0.33 0.98 0.00 0.00 173.24 174.54 2h45 h GLU 81 N -0.71 0.00 -0.16 4.02 5.08 -1.88 -0.27 114.58 120.66 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 0.00 -0.40 -1.00 0.00 0.00 179.01 178.24 2h45 n ASP 82 N -2.97 2.24 0.00 1.42 5.68 -1.26 -4.92 116.55 116.75 2h45 n ASP 82 Ca -0.02 -1.77 0.00 0.00 -0.50 0.00 0.00 54.79 52.50 2h45 n ASP 82 Cb 0.11 -0.10 0.00 0.00 -1.14 0.00 0.00 41.12 40.00 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 1.26 0.70 3.81 6.12 0.00 -0.11 -5.06 105.19 111.91 2h45 n GLY 83 Ca 0.17 -0.12 -0.37 0.00 0.00 0.00 0.00 46.02 45.70 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 4.24 0.03 1.61 0.41 -1.26 -4.78 118.70 118.40 2h45 s GLU 84 Ca 0.00 0.81 0.01 0.00 -0.41 0.00 0.00 54.97 55.38 2h45 s GLU 84 Cb 0.00 -3.05 -0.04 0.00 -1.78 0.00 0.00 34.13 29.26 2h45 s GLU 84 CO 0.00 0.51 0.07 -0.65 -0.49 0.00 0.00 175.26 174.70 2h45 s GLN 85 N -1.60 2.96 -0.05 1.61 -0.21 -1.26 0.34 119.66 121.46 2h45 s GLN 85 Ca 0.37 -0.58 -0.01 0.00 0.02 0.00 0.00 55.36 55.16 2h45 s GLN 85 Cb -0.18 -2.78 0.03 0.00 1.00 0.00 0.00 33.01 31.07 2h45 s GLN 85 CO 0.21 0.61 0.01 -1.54 -2.12 0.00 0.00 175.29 172.46 2h45 s SER 86 N -1.99 1.03 -0.26 5.90 1.04 -0.32 -4.89 113.70 114.22 2h45 s SER 86 Ca 0.25 -0.04 -0.29 0.00 0.48 0.00 0.00 55.95 56.35 2h45 s SER 86 Cb -0.12 -0.31 -0.01 0.00 0.10 0.00 0.00 66.02 65.68 2h45 s SER 86 CO 0.17 -0.16 1.40 -0.22 0.98 0.00 0.00 173.24 175.41 2h45 s LEU 87 N 1.57 3.92 -0.02 2.42 2.96 -1.26 -0.95 118.68 127.32 2h45 s LEU 87 Ca -0.02 1.40 0.11 0.00 -0.22 0.00 0.00 54.13 55.40 2h45 s LEU 87 Cb -0.13 -3.54 -0.17 0.00 0.50 0.00 0.00 46.19 42.85 2h45 s LEU 87 CO -0.03 -1.10 0.24 2.30 -1.32 0.00 0.00 176.35 176.44 2h45 n ILE 88 N 6.17 0.02 -3.66 6.68 -5.35 -0.97 -4.98 119.36 117.27 2h45 n ILE 88 Ca 0.16 -0.26 -0.07 0.00 -0.27 0.00 0.00 62.75 62.31 2h45 n ILE 88 Cb 0.46 0.22 -0.08 0.00 -1.74 0.00 0.00 39.64 38.50 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 -3.80 -0.72 -0.11 7.28 2.96 -1.22 -4.93 118.68 118.15 2h45 s LEU 89 Ca -0.04 1.20 -0.01 0.00 -0.22 0.00 0.00 54.13 55.06 2h45 s LEU 89 Cb 0.07 1.74 0.03 0.00 0.50 0.00 0.00 46.19 48.53 2h45 s LEU 89 CO 0.46 -0.22 -0.04 -0.55 -1.32 0.00 0.00 176.35 174.68 2h45 s SER 90 N 2.34 2.06 0.15 3.68 0.15 -1.26 -0.38 113.70 120.45 2h45 s SER 90 Ca -0.05 -0.28 -0.15 0.00 0.70 0.00 0.00 55.95 56.16 2h45 s SER 90 Cb -0.10 -0.69 0.03 0.00 -1.71 0.00 0.00 66.02 63.54 2h45 s SER 90 CO -0.15 -0.16 0.42 0.28 1.20 0.00 0.00 173.24 174.83 2h45 s THR 91 N 1.80 0.06 0.17 6.45 -1.32 0.43 -5.01 115.64 118.22 2h45 s THR 91 Ca 0.04 -0.77 0.11 0.00 -1.21 0.00 0.00 61.69 59.87 2h45 s THR 91 Cb -0.13 -1.40 -0.04 0.00 -1.51 0.00 0.00 72.50 69.42 2h45 s THR 91 CO -0.07 -0.26 -0.24 -0.94 -2.21 0.00 0.00 174.62 170.90 2h45 s SER 92 N -2.85 3.35 0.06 8.08 1.04 -1.26 0.55 113.70 122.67 2h45 s SER 92 Ca 0.07 -0.83 0.00 0.00 0.48 0.00 0.00 55.95 55.67 2h45 s SER 92 Cb 0.01 -0.24 -0.04 0.00 0.10 0.00 0.00 66.02 65.86 2h45 s SER 92 CO -0.07 0.13 -0.05 -1.10 0.98 0.00 0.00 173.24 173.13 2h45 s GLN 93 N -2.50 0.62 -0.20 4.02 -0.21 -0.34 -4.96 119.66 116.10 2h45 s GLN 93 Ca 0.19 -1.10 0.01 0.00 0.02 0.00 0.00 55.36 54.48 2h45 s GLN 93 Cb -0.08 -0.00 0.04 0.00 1.00 0.00 0.00 33.01 33.96 2h45 s GLN 93 CO 0.09 -0.05 -0.13 0.99 -2.12 0.00 0.00 175.29 174.07 2h45 s THR 94 N -3.10 1.77 -2.00 -0.19 2.01 -1.26 -0.83 115.64 112.03 2h45 s THR 94 Ca 0.03 -1.02 0.01 0.00 0.31 0.00 0.00 61.69 61.01 2h45 s THR 94 Cb 0.02 -1.78 0.02 0.00 0.01 0.00 0.00 72.50 70.77 2h45 s THR 94 CO -0.06 0.25 0.54 0.35 -0.69 0.00 0.00 174.62 175.01