#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 0.67 -1.84 1.61 -0.04 -1.26 -4.54 135.00 129.60 2h45 n PRO 2 Ca 0.00 0.25 0.00 0.00 -0.04 0.00 0.00 63.50 63.71 2h45 n PRO 2 Cb 0.00 -1.67 0.00 0.00 -0.04 0.00 0.00 33.50 31.79 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 0.83 -4.68 -3.57 1.53 4.77 -1.26 -5.07 117.00 109.54 2h45 n LEU 3 Ca 0.11 2.71 -0.09 0.00 -0.03 0.00 0.00 56.01 58.72 2h45 n LEU 3 Cb 0.43 -2.79 -0.04 0.00 -2.33 0.00 0.00 43.42 38.68 2h45 n LEU 3 CO 0.53 -0.64 0.82 -0.83 -1.33 0.00 0.00 177.39 175.95 2h45 s GLY 4 N -1.52 -0.26 0.00 -0.72 0.00 -1.26 -5.01 107.32 98.55 2h45 s GLY 4 Ca 0.00 1.92 0.00 0.00 0.00 0.00 0.00 44.72 46.64 2h45 s GLY 4 CO 0.00 0.89 0.00 -1.26 0.00 0.00 0.00 173.10 172.73 2h45 n SER 5 N 0.49 0.00 -4.84 1.64 2.88 -1.26 -4.65 113.62 107.88 2h45 n SER 5 Ca -0.08 0.00 -0.32 0.00 -1.33 0.00 0.00 58.87 57.14 2h45 n SER 5 Cb 0.59 0.00 -0.05 0.00 -0.75 0.00 0.00 64.21 64.00 2h45 n SER 5 CO 0.00 0.00 0.00 -1.38 -1.23 0.00 0.00 175.04 172.43 2h45 s HIS 6 N 0.00 3.41 -0.91 0.66 0.00 -1.26 -3.37 115.29 113.82 2h45 s HIS 6 Ca 0.00 1.47 0.00 0.00 -3.00 0.00 0.00 55.06 53.53 2h45 s HIS 6 Cb 0.00 -2.77 0.00 0.00 -4.00 0.00 0.00 32.58 25.81 2h45 s HIS 6 CO 0.00 -0.25 0.00 1.28 -1.00 0.00 0.00 174.74 174.77 2h45 n LEU 7 N -1.21 -0.21 -4.70 5.38 4.77 -1.26 -4.87 117.00 114.90 2h45 n LEU 7 Ca 0.06 0.21 -0.43 0.00 -0.03 0.00 0.00 56.01 55.82 2h45 n LEU 7 Cb 0.54 -2.28 -0.02 0.00 -2.33 0.00 0.00 43.42 39.33 2h45 n LEU 7 CO 0.43 -0.85 1.07 0.55 -1.33 0.00 0.00 177.39 177.26 2h45 n VAL 8 N -1.88 1.13 -1.84 4.08 3.14 -1.22 -4.84 118.33 116.92 2h45 n VAL 8 Ca -0.09 -0.28 0.00 0.00 -2.96 0.00 0.00 64.34 61.01 2h45 n VAL 8 Cb 0.48 -1.65 0.00 0.00 -1.06 0.00 0.00 33.84 31.61 2h45 n VAL 8 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 2h45 n ALA 9 N 1.74 1.46 1.02 1.55 0.00 -1.26 -4.91 120.51 120.11 2h45 n ALA 9 Ca 0.09 0.00 0.12 0.00 0.00 0.00 0.00 53.44 53.66 2h45 n ALA 9 Cb 0.34 0.00 0.11 0.00 0.00 0.00 0.00 19.45 19.90 2h45 n ALA 9 CO 0.00 0.00 0.00 -2.37 0.00 0.00 0.00 177.50 175.13 2h45 n THR 10 N 0.00 0.00 -0.81 0.00 5.66 -1.26 -4.99 114.28 112.88 2h45 n THR 10 Ca 0.00 -0.47 -0.33 0.00 -3.05 0.00 0.00 64.05 60.20 2h45 n THR 10 Cb 0.44 1.44 0.11 0.00 -1.55 0.00 0.00 70.33 70.77 2h45 n THR 10 CO 0.00 0.00 0.00 -0.24 -3.05 0.00 0.00 175.07 171.78 2h45 n SER 11 N 1.20 -2.43 0.00 1.09 2.88 -1.26 -2.96 113.62 112.14 2h45 n SER 11 Ca 0.14 0.31 0.00 0.00 -1.33 0.00 0.00 58.87 57.99 2h45 n SER 11 Cb 0.58 -1.17 0.00 0.00 -0.75 0.00 0.00 64.21 62.87 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 -1.35 0.00 0.00 -1.46 2.13 -1.26 -4.36 120.64 114.34 2h45 n GLU 12 Ca 0.06 0.00 0.00 0.00 0.66 0.00 0.00 57.16 57.88 2h45 n GLU 12 Cb 0.54 -1.31 0.00 0.00 0.27 0.00 0.00 31.44 30.93 2h45 n GLU 12 CO 0.00 0.00 0.00 -1.13 -0.41 0.00 0.00 177.13 175.59 2h45 n SER 13 N 0.00 0.00 -4.67 4.31 3.41 -1.16 -4.84 113.62 110.67 2h45 n SER 13 Ca 0.00 0.00 -0.35 0.00 -0.26 0.00 0.00 58.87 58.26 2h45 n SER 13 Cb 0.00 -0.34 -0.10 0.00 -0.26 0.00 0.00 64.21 63.51 2h45 n SER 13 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 175.04 175.42 2h45 s VAL 14 N -0.00 4.29 0.00 -3.33 0.11 -1.26 -4.94 120.40 115.26 2h45 s VAL 14 Ca 0.00 -0.25 0.00 0.00 -2.93 0.00 0.00 61.98 58.80 2h45 s VAL 14 Cb 0.00 -2.80 0.00 0.00 -1.53 0.00 0.00 36.38 32.05 2h45 s VAL 14 CO 0.00 0.60 0.00 0.41 -3.33 0.00 0.00 175.10 172.78 2h45 n THR 15 N 2.21 0.00 -1.59 5.04 -1.04 -1.26 -4.92 114.28 112.72 2h45 n THR 15 Ca -0.19 0.02 -0.48 0.00 -2.04 0.00 0.00 64.05 61.36 2h45 n THR 15 Cb 0.54 -0.68 -0.04 0.00 -1.82 0.00 0.00 70.33 68.32 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 -1.19 1.25 0.00 -2.82 4.71 -1.26 -4.86 120.64 116.47 2h45 n GLU 16 Ca 0.00 0.45 0.00 0.00 -0.01 0.00 0.00 57.16 57.60 2h45 n GLU 16 Cb 0.00 -1.96 0.00 0.00 -1.01 0.00 0.00 31.44 28.47 2h45 n GLU 16 CO 0.00 0.00 0.00 -0.89 0.09 0.00 0.00 177.13 176.33 2h45 n ILE 17 N 1.53 0.00 -1.41 -3.67 5.41 -1.26 -4.19 119.36 115.78 2h45 n ILE 17 Ca 0.15 0.00 -0.50 0.00 1.00 0.00 0.00 62.75 63.40 2h45 n ILE 17 Cb 0.25 -0.18 -0.04 0.00 -0.71 0.00 0.00 39.64 38.97 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 -1.18 1.64 -1.78 1.39 -2.24 -1.26 0.33 114.28 111.18 2h45 n THR 18 Ca 0.00 -0.41 -0.12 0.00 -2.27 0.00 0.00 64.05 61.25 2h45 n THR 18 Cb 0.16 0.00 -0.03 0.00 -2.10 0.00 0.00 70.33 68.36 2h45 n THR 18 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 2h45 n ALA 19 N 0.26 -0.42 -3.42 6.98 0.00 -1.26 0.48 120.51 123.12 2h45 n ALA 19 Ca 0.18 0.16 -0.19 0.00 0.00 0.00 0.00 53.44 53.59 2h45 n ALA 19 Cb 0.22 -1.37 0.08 0.00 0.00 0.00 0.00 19.45 18.38 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 -0.94 -3.96 -4.71 0.00 3.41 0.99 -1.15 113.62 107.25 2h45 n SER 20 Ca -0.13 -0.54 -0.32 0.00 -0.26 0.00 0.00 58.87 57.62 2h45 n SER 20 Cb 0.48 -4.78 0.13 0.00 -0.26 0.00 0.00 64.21 59.78 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 -3.81 3.61 0.17 4.04 1.04 0.18 -4.52 113.70 114.40 2h45 s SER 21 Ca 0.26 2.15 0.08 0.00 0.48 0.00 0.00 55.95 58.92 2h45 s SER 21 Cb -0.11 -2.56 -0.04 0.00 0.10 0.00 0.00 66.02 63.40 2h45 s SER 21 CO 0.68 -2.64 -0.17 -0.36 0.98 0.00 0.00 173.24 171.72 2h45 s PHE 22 N -2.54 1.76 -0.26 5.02 0.08 -0.51 -4.34 117.98 117.19 2h45 s PHE 22 Ca 0.67 -0.49 -0.00 0.00 0.12 0.00 0.00 56.93 57.23 2h45 s PHE 22 Cb -0.23 -0.87 0.07 0.00 -0.57 0.00 0.00 43.02 41.42 2h45 s PHE 22 CO 0.54 0.32 0.02 0.08 -0.10 0.00 0.00 175.22 176.08 2h45 s VAL 23 N -2.20 1.20 -0.08 -0.44 1.01 -1.26 0.15 120.40 118.78 2h45 s VAL 23 Ca 0.16 -1.23 0.01 0.00 0.00 0.00 0.00 61.98 60.92 2h45 s VAL 23 Cb -0.05 -1.68 -0.03 0.00 0.00 0.00 0.00 36.38 34.63 2h45 s VAL 23 CO 0.06 -0.33 -0.10 -0.69 0.00 0.00 0.00 175.10 174.04 2h45 s VAL 24 N 1.51 3.44 0.11 2.92 1.01 -0.71 -4.77 120.40 123.91 2h45 s VAL 24 Ca 0.01 -0.57 0.06 0.00 0.00 0.00 0.00 61.98 61.48 2h45 s VAL 24 Cb -0.18 -2.40 -0.04 0.00 0.00 0.00 0.00 36.38 33.76 2h45 s VAL 24 CO -0.12 0.57 -0.15 -0.94 0.00 0.00 0.00 175.10 174.47 2h45 s SER 25 N -0.50 2.01 0.00 3.32 1.04 -1.26 -1.41 113.70 116.90 2h45 s SER 25 Ca 0.07 -0.77 0.00 0.00 0.48 0.00 0.00 55.95 55.73 2h45 s SER 25 Cb -0.12 -0.07 0.00 0.00 0.10 0.00 0.00 66.02 65.93 2h45 s SER 25 CO 0.02 -0.12 0.00 -2.67 0.98 0.00 0.00 173.24 171.45 2h45 n TRP 26 N 0.69 -0.10 -4.27 5.02 2.14 -0.46 -4.99 117.44 115.47 2h45 n TRP 26 Ca -0.17 0.00 -0.27 0.00 2.07 0.00 0.00 57.50 59.14 2h45 n TRP 26 Cb 0.56 0.00 -0.17 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 -1.83 1.23 -0.73 -1.67 1.01 -1.26 -4.82 120.40 112.33 2h45 s VAL 27 Ca 0.00 -0.47 -0.30 0.00 0.00 0.00 0.00 61.98 61.21 2h45 s VAL 27 Cb 0.00 -1.16 -0.15 0.00 0.00 0.00 0.00 36.38 35.06 2h45 s VAL 27 CO 0.00 0.39 2.53 -1.20 0.00 0.00 0.00 175.10 176.82 2h45 n SER 28 N 4.39 1.26 0.00 3.32 7.64 -1.26 -4.70 113.62 124.27 2h45 n SER 28 Ca -0.18 -0.06 0.08 0.00 1.01 0.00 0.00 58.87 59.73 2h45 n SER 28 Cb 0.51 -1.21 0.50 0.00 -1.01 0.00 0.00 64.21 63.00 2h45 n SER 28 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 2h45 n ALA 29 N 12.50 2.42 -3.34 -0.43 0.00 -1.26 -4.60 120.51 125.79 2h45 n ALA 29 Ca 0.52 -0.11 0.02 0.00 0.00 0.00 0.00 53.44 53.88 2h45 n ALA 29 Cb 0.25 -1.27 -0.03 0.00 0.00 0.00 0.00 19.45 18.39 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 -1.71 -0.68 0.03 0.00 0.01 -1.26 -5.00 113.70 105.09 2h45 s SER 30 Ca 0.25 0.76 0.18 0.00 1.31 0.00 0.00 55.95 58.45 2h45 s SER 30 Cb 0.12 1.70 0.75 0.00 0.21 0.00 0.00 66.02 68.80 2h45 s SER 30 CO 0.19 -0.13 1.56 0.47 0.41 0.00 0.00 173.24 175.75 2h45 n ASP 31 N 5.16 0.08 -0.11 2.44 8.00 -1.26 -1.90 116.55 128.95 2h45 n ASP 31 Ca -0.08 0.52 0.15 0.00 0.71 0.00 0.00 54.79 56.09 2h45 n ASP 31 Cb 0.52 -0.53 0.83 0.00 -0.02 0.00 0.00 41.12 41.92 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 -1.58 0.00 -1.96 -3.53 -2.24 -1.26 -4.86 114.28 98.84 2h45 n THR 32 Ca 0.04 -0.06 -0.41 0.00 -2.27 0.00 0.00 64.05 61.35 2h45 n THR 32 Cb 0.21 -0.26 -0.02 0.00 -2.10 0.00 0.00 70.33 68.16 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 -2.07 2.45 -0.54 2.28 0.11 -0.80 -2.97 120.40 118.87 2h45 s VAL 33 Ca 0.43 0.42 0.23 0.00 -2.93 0.00 0.00 61.98 60.13 2h45 s VAL 33 Cb 0.22 -3.27 -0.11 0.00 -1.53 0.00 0.00 36.38 31.68 2h45 s VAL 33 CO 0.38 0.09 1.00 -1.20 -3.33 0.00 0.00 175.10 172.03 2h45 n SER 34 N 1.36 0.60 0.00 3.54 7.64 1.67 -4.60 113.62 123.83 2h45 n SER 34 Ca 0.03 -0.14 0.00 0.00 1.01 0.00 0.00 58.87 59.77 2h45 n SER 34 Cb 0.40 0.83 0.00 0.00 -1.01 0.00 0.00 64.21 64.43 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 -0.50 3.30 0.23 0.00 -1.12 -3.33 105.19 105.12 2h45 n GLY 35 Ca 0.01 -0.99 -0.22 0.00 0.00 0.00 0.00 46.02 44.82 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 1.77 -0.08 1.61 0.08 0.41 0.59 117.98 120.36 2h45 s PHE 36 Ca 0.00 -0.45 0.00 0.00 0.12 0.00 0.00 56.93 56.60 2h45 s PHE 36 Cb 0.00 -0.92 0.02 0.00 -0.57 0.00 0.00 43.02 41.55 2h45 s PHE 36 CO 0.00 0.26 -0.07 0.50 -0.10 0.00 0.00 175.22 175.82 2h45 s ARG 37 N -2.40 1.25 -0.13 0.44 3.52 0.96 0.30 118.95 122.89 2h45 s ARG 37 Ca 0.11 -0.19 -0.02 0.00 -0.13 0.00 0.00 55.73 55.50 2h45 s ARG 37 Cb -0.08 -1.27 -0.03 0.00 -1.56 0.00 0.00 34.95 32.02 2h45 s ARG 37 CO 0.05 -0.17 -0.04 0.08 -0.81 0.00 0.00 175.30 174.42 2h45 s VAL 38 N 1.35 3.92 -0.06 7.11 1.01 0.75 -0.74 120.40 133.73 2h45 s VAL 38 Ca -0.03 -0.37 0.04 0.00 0.00 0.00 0.00 61.98 61.62 2h45 s VAL 38 Cb -0.14 -2.68 0.00 0.00 0.00 0.00 0.00 36.38 33.57 2h45 s VAL 38 CO -0.03 0.53 -0.18 -0.70 0.00 0.00 0.00 175.10 174.72 2h45 s GLU 39 N -0.09 2.15 -0.03 2.72 2.12 -0.78 -0.19 118.70 124.61 2h45 s GLU 39 Ca 0.02 -0.66 0.00 0.00 0.36 0.00 0.00 54.97 54.70 2h45 s GLU 39 Cb -0.13 -1.76 0.03 0.00 0.26 0.00 0.00 34.13 32.53 2h45 s GLU 39 CO 0.03 0.19 -0.00 1.52 -0.54 0.00 0.00 175.26 176.45 2h45 s TYR 40 N 0.25 0.30 0.18 5.30 1.13 -0.94 -1.69 117.35 121.88 2h45 s TYR 40 Ca -0.10 -0.00 -0.08 0.00 -1.41 0.00 0.00 57.07 55.48 2h45 s TYR 40 Cb -0.14 -0.39 -0.01 0.00 -1.10 0.00 0.00 41.96 40.31 2h45 s TYR 40 CO 0.04 -0.12 0.28 -1.83 -2.51 0.00 0.00 175.55 171.41 2h45 s GLU 41 N 0.97 1.21 0.04 -3.49 -1.05 -1.09 -2.70 118.70 112.58 2h45 s GLU 41 Ca -0.10 -1.26 -0.30 0.00 -0.15 0.00 0.00 54.97 53.15 2h45 s GLU 41 Cb -0.13 0.37 -0.05 0.00 -0.44 0.00 0.00 34.13 33.87 2h45 s GLU 41 CO -0.02 -0.44 1.24 -0.51 0.95 0.00 0.00 175.26 176.48 2h45 s LEU 42 N -3.01 4.35 0.40 1.83 1.43 -1.26 -0.09 118.68 122.33 2h45 s LEU 42 Ca 0.21 2.01 0.17 0.00 -1.03 0.00 0.00 54.13 55.50 2h45 s LEU 42 Cb 0.03 -3.57 0.86 0.00 0.03 0.00 0.00 46.19 43.54 2h45 s LEU 42 CO 0.03 -0.53 1.85 0.77 0.23 0.00 0.00 176.35 178.70 2h45 h SER 43 N 7.03 0.00 0.00 2.29 4.64 -0.94 -3.37 113.55 123.21 2h45 h SER 43 Ca -0.40 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.92 2h45 h SER 43 Cb 1.20 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.29 2h45 h SER 43 CO 0.84 0.32 0.00 -0.62 -0.87 0.00 0.00 176.83 176.50 2h45 n GLU 44 N -3.84 0.00 -2.00 4.77 1.02 -1.26 -4.94 120.64 114.39 2h45 n GLU 44 Ca -0.01 0.08 -0.39 0.00 -0.02 0.00 0.00 57.16 56.81 2h45 n GLU 44 Cb 0.40 -0.40 0.01 0.00 -0.02 0.00 0.00 31.44 31.42 2h45 n GLU 44 CO 0.00 0.00 0.00 -1.21 1.18 0.00 0.00 177.13 177.10 2h45 s GLU 45 N -0.48 3.74 -0.56 3.49 2.02 -1.26 -4.90 118.70 120.75 2h45 s GLU 45 Ca 0.00 2.14 -0.02 0.00 0.02 0.00 0.00 54.97 57.12 2h45 s GLU 45 Cb 0.00 -2.59 0.34 0.00 0.10 0.00 0.00 34.13 31.98 2h45 s GLU 45 CO 0.00 -0.68 2.07 0.41 0.02 0.00 0.00 175.26 177.08 2h45 n GLY 46 N 0.63 5.19 3.44 -1.39 0.00 -1.26 -4.10 105.19 107.69 2h45 n GLY 46 Ca 0.06 -1.90 -0.28 0.00 0.00 0.00 0.00 46.02 43.89 2h45 n GLY 46 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 2h45 n ASP 47 N -0.38 -1.94 -4.75 1.61 8.00 -1.26 -4.91 116.55 112.92 2h45 n ASP 47 Ca 0.51 -0.20 -0.41 0.00 0.71 0.00 0.00 54.79 55.39 2h45 n ASP 47 Cb 0.59 -1.22 -0.03 0.00 -0.02 0.00 0.00 41.12 40.45 2h45 n ASP 47 CO 0.00 0.00 0.00 -1.83 -0.39 0.00 0.00 177.20 174.98 2h45 s GLU 48 N -4.30 4.41 0.63 -1.24 1.03 -1.26 -4.76 118.70 113.21 2h45 s GLU 48 Ca 0.68 2.09 -0.14 0.00 0.03 0.00 0.00 54.97 57.62 2h45 s GLU 48 Cb -0.25 -3.15 -0.02 0.00 -0.80 0.00 0.00 34.13 29.92 2h45 s GLU 48 CO 0.66 -0.17 1.06 -1.25 -1.33 0.00 0.00 175.26 174.23 2h45 s PRO 49 N -0.90 3.13 0.04 -4.83 0.04 -1.26 -4.91 135.00 126.32 2h45 s PRO 49 Ca 0.52 1.16 0.09 0.00 0.04 0.00 0.00 61.00 62.81 2h45 s PRO 49 Cb -0.37 -2.01 -0.03 0.00 0.04 0.00 0.00 34.50 32.13 2h45 s PRO 49 CO 0.44 -0.96 -0.26 -0.65 0.04 0.00 0.00 177.00 175.61 2h45 s GLN 50 N -4.34 1.80 -0.01 4.56 -0.21 -1.10 -5.00 119.66 115.37 2h45 s GLN 50 Ca 0.62 -1.09 0.06 0.00 0.02 0.00 0.00 55.36 54.98 2h45 s GLN 50 Cb -0.16 -1.96 -0.02 0.00 1.00 0.00 0.00 33.01 31.88 2h45 s GLN 50 CO 0.42 0.51 -0.20 0.71 -2.12 0.00 0.00 175.29 174.61 2h45 s TYR 51 N -0.79 1.82 -0.09 0.91 2.02 -1.26 -2.21 117.35 117.76 2h45 s TYR 51 Ca 0.11 -0.35 0.03 0.00 -0.37 0.00 0.00 57.07 56.50 2h45 s TYR 51 Cb -0.10 -1.16 0.01 0.00 -0.40 0.00 0.00 41.96 40.31 2h45 s TYR 51 CO 0.02 -0.02 -0.17 -0.51 -1.57 0.00 0.00 175.55 173.29 2h45 s LEU 52 N -0.53 1.84 -0.18 -1.29 1.43 0.74 -4.94 118.68 115.75 2h45 s LEU 52 Ca 0.08 -0.42 -0.08 0.00 -1.03 0.00 0.00 54.13 52.67 2h45 s LEU 52 Cb -0.08 -1.10 -0.04 0.00 0.03 0.00 0.00 46.19 45.00 2h45 s LEU 52 CO -0.01 0.08 0.10 -1.81 0.23 0.00 0.00 176.35 174.95 2h45 s ASP 53 N 0.58 6.01 0.13 2.29 1.01 -1.26 -0.18 116.67 125.24 2h45 s ASP 53 Ca -0.15 0.21 0.05 0.00 0.71 0.00 0.00 52.55 53.37 2h45 s ASP 53 Cb -0.17 -2.02 -0.04 0.00 1.01 0.00 0.00 42.92 41.70 2h45 s ASP 53 CO 0.05 0.22 -0.13 -0.76 0.21 0.00 0.00 175.17 174.76 2h45 s LEU 54 N 0.12 2.43 0.71 1.23 1.43 0.15 -4.96 118.68 119.77 2h45 s LEU 54 Ca 0.08 -0.84 -0.13 0.00 -1.03 0.00 0.00 54.13 52.20 2h45 s LEU 54 Cb -0.12 -0.49 0.02 0.00 0.03 0.00 0.00 46.19 45.64 2h45 s LEU 54 CO -0.00 -0.19 1.11 -2.16 0.23 0.00 0.00 176.35 175.34 2h45 s PRO 55 N -2.86 2.52 0.11 1.29 0.04 -1.26 0.15 135.00 134.99 2h45 s PRO 55 Ca 0.10 1.35 0.06 0.00 0.04 0.00 0.00 61.00 62.55 2h45 s PRO 55 Cb -0.03 -1.92 0.31 0.00 0.04 0.00 0.00 34.50 32.89 2h45 s PRO 55 CO 0.02 -1.46 1.08 -1.13 0.04 0.00 0.00 177.00 175.56 2h45 n SER 56 N -2.84 0.15 -0.16 6.66 3.41 -1.21 0.14 113.62 119.77 2h45 n SER 56 Ca 0.10 0.48 0.12 0.00 -0.26 0.00 0.00 58.87 59.31 2h45 n SER 56 Cb 0.52 -0.48 0.25 0.00 -0.26 0.00 0.00 64.21 64.24 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 -1.64 0.00 -2.80 6.66 -2.24 -1.26 -4.88 114.28 108.11 2h45 n THR 57 Ca -0.00 -0.08 -0.41 0.00 -2.27 0.00 0.00 64.05 61.28 2h45 n THR 57 Cb 0.13 0.48 -0.04 0.00 -2.10 0.00 0.00 70.33 68.80 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 -2.73 3.24 0.00 6.98 0.00 0.38 -4.91 121.76 124.72 2h45 s ALA 58 Ca 0.17 0.46 0.00 0.00 0.00 0.00 0.00 51.96 52.59 2h45 s ALA 58 Cb 0.18 -3.22 0.00 0.00 0.00 0.00 0.00 23.12 20.09 2h45 s ALA 58 CO 0.62 -0.10 0.71 0.25 0.00 0.00 0.00 175.76 177.24 2h45 n THR 59 N 3.34 0.45 -3.57 0.00 -2.24 -1.26 -4.90 114.28 106.09 2h45 n THR 59 Ca 0.02 -0.47 -0.14 0.00 -2.27 0.00 0.00 64.05 61.20 2h45 n THR 59 Cb 0.50 0.81 -0.06 0.00 -2.10 0.00 0.00 70.33 69.48 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 -0.45 -0.55 0.02 3.42 1.04 -1.26 -1.35 113.70 114.57 2h45 s SER 60 Ca 0.00 0.76 -0.16 0.00 0.48 0.00 0.00 55.95 57.03 2h45 s SER 60 Cb 0.00 0.67 0.03 0.00 0.10 0.00 0.00 66.02 66.81 2h45 s SER 60 CO 0.00 -0.39 0.35 0.54 0.98 0.00 0.00 173.24 174.72 2h45 s VAL 61 N -0.69 0.06 -0.19 5.02 0.11 -0.50 -5.00 120.40 119.21 2h45 s VAL 61 Ca -0.04 -0.52 -0.06 0.00 -2.93 0.00 0.00 61.98 58.43 2h45 s VAL 61 Cb -0.02 -0.82 -0.03 0.00 -1.53 0.00 0.00 36.38 33.98 2h45 s VAL 61 CO 0.03 -0.29 0.02 0.21 -3.33 0.00 0.00 175.10 171.75 2h45 s ASN 62 N -1.72 5.13 -0.47 3.54 3.04 -1.26 -1.74 114.94 121.47 2h45 s ASN 62 Ca -0.09 -0.10 -0.15 0.00 0.04 0.00 0.00 52.86 52.57 2h45 s ASN 62 Cb -0.02 -1.88 0.08 0.00 -1.54 0.00 0.00 41.25 37.88 2h45 s ASN 62 CO 0.01 0.10 0.38 -0.63 -3.04 0.00 0.00 177.10 173.92 2h45 s ILE 63 N 0.77 5.09 0.72 -5.21 1.01 0.12 -4.91 121.20 118.80 2h45 s ILE 63 Ca 0.01 -1.13 -0.02 0.00 0.00 0.00 0.00 60.65 59.52 2h45 s ILE 63 Cb -0.14 -4.06 0.15 0.00 0.01 0.00 0.00 42.46 38.42 2h45 s ILE 63 CO 0.02 -0.58 0.99 -0.81 0.00 0.00 0.00 174.94 174.56 2h45 n PRO 64 N 5.16 -0.19 -3.54 2.79 -0.04 -1.26 -1.42 135.00 136.51 2h45 n PRO 64 Ca -0.12 -2.56 -0.25 0.00 -0.04 0.00 0.00 63.50 60.53 2h45 n PRO 64 Cb 0.43 -0.70 0.06 0.00 -0.04 0.00 0.00 33.50 33.26 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 -2.99 -6.06 -4.84 3.54 8.00 -1.26 -4.95 116.55 107.99 2h45 n ASP 65 Ca 0.16 -0.53 -0.36 0.00 0.71 0.00 0.00 54.79 54.77 2h45 n ASP 65 Cb 0.57 -4.80 -0.06 0.00 -0.02 0.00 0.00 41.12 36.81 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 -7.19 4.38 0.02 0.64 1.43 -0.30 -5.05 118.68 112.60 2h45 s LEU 66 Ca 0.55 1.09 -0.30 0.00 -1.03 0.00 0.00 54.13 54.44 2h45 s LEU 66 Cb -0.25 -3.16 -0.04 0.00 0.03 0.00 0.00 46.19 42.77 2h45 s LEU 66 CO 0.68 0.14 1.06 -0.76 0.23 0.00 0.00 176.35 177.70 2h45 s LEU 67 N -1.78 4.37 0.34 1.79 1.43 -1.26 -4.18 118.68 119.38 2h45 s LEU 67 Ca 0.35 1.78 -0.28 0.00 -1.03 0.00 0.00 54.13 54.95 2h45 s LEU 67 Cb -0.16 -3.57 -0.10 0.00 0.03 0.00 0.00 46.19 42.39 2h45 s LEU 67 CO 0.19 -0.34 1.22 -2.16 0.23 0.00 0.00 176.35 175.49 2h45 s PRO 68 N 1.07 4.35 -0.91 1.29 0.04 -1.26 -3.13 135.00 136.45 2h45 s PRO 68 Ca 0.54 2.03 0.00 0.00 0.04 0.00 0.00 61.00 63.61 2h45 s PRO 68 Cb -0.24 -3.01 0.00 0.00 0.04 0.00 0.00 34.50 31.30 2h45 s PRO 68 CO 0.28 -0.12 0.00 0.41 0.04 0.00 0.00 177.00 177.61 2h45 n GLY 69 N 0.86 0.19 3.24 0.56 0.00 -1.25 -5.01 105.19 103.79 2h45 n GLY 69 Ca 0.01 -0.48 -0.23 0.00 0.00 0.00 0.00 46.02 45.31 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 -4.17 1.12 -0.19 1.61 1.81 -1.18 -4.90 118.95 113.03 2h45 s ARG 70 Ca 0.00 -1.02 -0.09 0.00 -1.72 0.00 0.00 55.73 52.89 2h45 s ARG 70 Cb 0.00 -1.27 -0.05 0.00 -0.45 0.00 0.00 34.95 33.18 2h45 s ARG 70 CO 0.00 0.30 0.13 0.21 -0.68 0.00 0.00 175.30 175.26 2h45 s LYS 71 N -1.59 4.09 0.15 3.54 2.20 -1.26 -0.19 119.74 126.67 2h45 s LYS 71 Ca 0.05 -0.22 0.11 0.00 -0.36 0.00 0.00 55.97 55.55 2h45 s LYS 71 Cb -0.09 -3.38 -0.04 0.00 -1.51 0.00 0.00 37.83 32.81 2h45 s LYS 71 CO 0.03 0.35 -0.26 0.71 -0.36 0.00 0.00 175.35 175.83 2h45 s TYR 72 N 0.20 2.32 -0.23 4.03 1.51 -0.01 -0.27 117.35 124.90 2h45 s TYR 72 Ca 0.08 -0.37 -0.07 0.00 -1.01 0.00 0.00 57.07 55.70 2h45 s TYR 72 Cb -0.11 -1.22 -0.03 0.00 -0.11 0.00 0.00 41.96 40.48 2h45 s TYR 72 CO -0.01 0.39 0.07 0.42 -1.11 0.00 0.00 175.55 175.31 2h45 s ILE 73 N -1.25 4.53 -0.13 2.71 1.01 0.87 -1.48 121.20 127.46 2h45 s ILE 73 Ca 0.16 -0.11 -0.01 0.00 0.00 0.00 0.00 60.65 60.69 2h45 s ILE 73 Cb -0.09 -3.09 -0.02 0.00 0.01 0.00 0.00 42.46 39.26 2h45 s ILE 73 CO 0.07 0.38 -0.09 -0.69 0.00 0.00 0.00 174.94 174.61 2h45 s VAL 74 N 1.17 3.46 -0.06 2.92 1.01 0.12 -2.67 120.40 126.35 2h45 s VAL 74 Ca 0.05 -0.52 0.00 0.00 0.00 0.00 0.00 61.98 61.51 2h45 s VAL 74 Cb -0.14 -2.47 0.02 0.00 0.00 0.00 0.00 36.38 33.79 2h45 s VAL 74 CO 0.03 0.52 -0.04 0.20 0.00 0.00 0.00 175.10 175.82 2h45 s ASN 75 N 0.22 1.29 -0.21 3.32 0.01 -0.68 -0.58 114.94 118.31 2h45 s ASN 75 Ca -0.05 -0.14 -0.07 0.00 -0.71 0.00 0.00 52.86 51.88 2h45 s ASN 75 Cb -0.15 -0.50 -0.04 0.00 0.41 0.00 0.00 41.25 40.97 2h45 s ASN 75 CO 0.04 -0.10 0.07 -0.69 -1.51 0.00 0.00 177.10 174.91 2h45 s VAL 76 N 1.29 4.64 0.00 1.60 1.01 0.14 -1.86 120.40 127.23 2h45 s VAL 76 Ca -0.05 -0.08 0.08 0.00 0.00 0.00 0.00 61.98 61.93 2h45 s VAL 76 Cb -0.14 -3.12 -0.02 0.00 0.00 0.00 0.00 36.38 33.10 2h45 s VAL 76 CO -0.02 0.41 -0.24 -0.31 0.00 0.00 0.00 175.10 174.95 2h45 s TYR 77 N 0.80 2.40 -0.13 5.22 2.02 0.08 -1.81 117.35 125.93 2h45 s TYR 77 Ca 0.04 -0.38 -0.05 0.00 -0.37 0.00 0.00 57.07 56.32 2h45 s TYR 77 Cb -0.14 -1.48 -0.04 0.00 -0.40 0.00 0.00 41.96 39.91 2h45 s TYR 77 CO 0.02 0.07 0.03 1.14 -1.57 0.00 0.00 175.55 175.25 2h45 s GLN 78 N -0.91 3.45 -0.26 -0.62 -2.07 -0.86 -0.03 119.66 118.36 2h45 s GLN 78 Ca 0.11 -0.36 -0.12 0.00 -1.82 0.00 0.00 55.36 53.17 2h45 s GLN 78 Cb -0.10 -2.99 -0.05 0.00 -1.09 0.00 0.00 33.01 28.78 2h45 s GLN 78 CO 0.01 0.52 0.25 0.42 -1.32 0.00 0.00 175.29 175.17 2h45 s ILE 79 N -0.36 5.28 0.75 3.63 1.01 0.20 -2.52 121.20 129.19 2h45 s ILE 79 Ca 0.08 0.33 -0.09 0.00 0.00 0.00 0.00 60.65 60.96 2h45 s ILE 79 Cb -0.12 -3.58 0.07 0.00 0.01 0.00 0.00 42.46 38.83 2h45 s ILE 79 CO 0.02 0.26 1.10 -0.94 0.00 0.00 0.00 174.94 175.37 2h45 s SER 80 N 1.43 4.72 0.66 3.58 1.04 -0.16 0.47 113.70 125.43 2h45 s SER 80 Ca 0.10 0.66 0.40 0.00 0.48 0.00 0.00 55.95 57.59 2h45 s SER 80 Cb -0.15 -1.25 2.20 0.00 0.10 0.00 0.00 66.02 66.92 2h45 s SER 80 CO 0.08 -1.72 2.26 -0.33 0.98 0.00 0.00 173.24 174.51 2h45 h GLU 81 N -0.81 0.00 -0.01 4.02 5.08 -1.87 0.44 114.58 121.43 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 1.32 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.57 2h45 h GLU 81 CO 0.63 0.00 -0.14 -0.40 -1.00 0.00 0.00 179.01 178.10 2h45 n ASP 82 N -3.10 1.53 0.00 1.42 5.75 -1.26 -4.93 116.55 115.96 2h45 n ASP 82 Ca -0.03 -1.32 0.00 0.00 -0.01 0.00 0.00 54.79 53.43 2h45 n ASP 82 Cb 0.15 0.09 0.00 0.00 -1.03 0.00 0.00 41.12 40.34 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 1.28 0.63 3.82 6.12 0.00 0.15 -5.05 105.19 112.13 2h45 n GLY 83 Ca 0.15 -0.33 -0.36 0.00 0.00 0.00 0.00 46.02 45.48 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 -0.78 4.24 -0.08 1.61 0.41 -1.26 -4.74 118.70 118.10 2h45 s GLU 84 Ca 0.00 0.84 -0.00 0.00 -0.41 0.00 0.00 54.97 55.40 2h45 s GLU 84 Cb 0.00 -2.92 -0.03 0.00 -1.78 0.00 0.00 34.13 29.40 2h45 s GLU 84 CO 0.00 0.42 -0.04 -0.65 -0.49 0.00 0.00 175.26 174.50 2h45 s GLN 85 N -1.90 2.86 -0.01 1.61 -0.21 -1.26 -0.99 119.66 119.77 2h45 s GLN 85 Ca 0.42 -0.50 0.01 0.00 0.02 0.00 0.00 55.36 55.30 2h45 s GLN 85 Cb -0.17 -2.67 0.01 0.00 1.00 0.00 0.00 33.01 31.18 2h45 s GLN 85 CO 0.21 0.66 -0.02 0.45 -2.12 0.00 0.00 175.29 174.47 2h45 s SER 86 N -0.79 0.36 -0.22 5.90 0.15 -1.05 -4.91 113.70 113.14 2h45 s SER 86 Ca 0.12 -0.04 -0.29 0.00 0.70 0.00 0.00 55.95 56.44 2h45 s SER 86 Cb -0.11 -0.11 -0.02 0.00 -1.71 0.00 0.00 66.02 64.07 2h45 s SER 86 CO 0.02 -0.02 1.42 -0.22 1.20 0.00 0.00 173.24 175.65 2h45 s LEU 87 N 0.35 4.00 -0.04 3.45 2.96 -1.26 -2.03 118.68 126.11 2h45 s LEU 87 Ca -0.03 1.56 0.12 0.00 -0.22 0.00 0.00 54.13 55.55 2h45 s LEU 87 Cb -0.06 -3.54 -0.18 0.00 0.50 0.00 0.00 46.19 42.92 2h45 s LEU 87 CO -0.01 -1.04 0.22 2.30 -1.32 0.00 0.00 176.35 176.50 2h45 n ILE 88 N 5.99 0.18 -3.66 6.68 -5.35 -0.75 -4.99 119.36 117.46 2h45 n ILE 88 Ca 0.16 -0.32 -0.07 0.00 -0.27 0.00 0.00 62.75 62.25 2h45 n ILE 88 Cb 0.45 0.01 -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 -4.07 -0.72 -0.08 7.28 2.96 -1.21 -4.90 118.68 117.94 2h45 s LEU 89 Ca -0.05 1.27 -0.00 0.00 -0.22 0.00 0.00 54.13 55.13 2h45 s LEU 89 Cb 0.07 1.90 0.03 0.00 0.50 0.00 0.00 46.19 48.69 2h45 s LEU 89 CO 0.50 -0.22 -0.03 -0.55 -1.32 0.00 0.00 176.35 174.72 2h45 s SER 90 N 2.05 1.61 0.06 3.68 0.15 -1.26 0.24 113.70 120.23 2h45 s SER 90 Ca -0.07 -0.16 -0.13 0.00 0.70 0.00 0.00 55.95 56.29 2h45 s SER 90 Cb -0.09 -0.56 0.02 0.00 -1.71 0.00 0.00 66.02 63.68 2h45 s SER 90 CO -0.17 -0.14 0.29 0.28 1.20 0.00 0.00 173.24 174.71 2h45 s THR 91 N 1.63 0.09 0.17 6.45 -1.32 0.26 -5.01 115.64 117.91 2h45 s THR 91 Ca 0.01 -0.77 0.10 0.00 -1.21 0.00 0.00 61.69 59.82 2h45 s THR 91 Cb -0.13 -1.04 -0.04 0.00 -1.51 0.00 0.00 72.50 69.78 2h45 s THR 91 CO -0.05 -0.43 -0.19 -0.94 -2.21 0.00 0.00 174.62 170.81 2h45 s SER 92 N -2.31 3.76 0.05 8.08 1.04 -1.26 0.14 113.70 123.19 2h45 s SER 92 Ca -0.02 -0.71 -0.02 0.00 0.48 0.00 0.00 55.95 55.68 2h45 s SER 92 Cb 0.01 -0.45 -0.03 0.00 0.10 0.00 0.00 66.02 65.65 2h45 s SER 92 CO -0.06 0.13 0.00 -1.10 0.98 0.00 0.00 173.24 173.19 2h45 s GLN 93 N -2.55 0.59 -0.31 4.02 -0.21 -0.55 -4.98 119.66 115.68 2h45 s GLN 93 Ca 0.21 -1.08 -0.01 0.00 0.02 0.00 0.00 55.36 54.50 2h45 s GLN 93 Cb -0.09 0.21 0.06 0.00 1.00 0.00 0.00 33.01 34.19 2h45 s GLN 93 CO 0.11 -0.12 0.01 0.99 -2.12 0.00 0.00 175.29 174.16 2h45 s THR 94 N -3.51 2.85 -1.36 -0.19 2.01 -1.26 -0.83 115.64 113.35 2h45 s THR 94 Ca 0.03 -1.56 0.00 0.00 0.31 0.00 0.00 61.69 60.47 2h45 s THR 94 Cb 0.05 -2.71 0.00 0.00 0.01 0.00 0.00 72.50 69.85 2h45 s THR 94 CO -0.09 -0.19 0.34 0.35 -0.69 0.00 0.00 174.62 174.34