#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1y0h h MET 2 N 0.00 0.00 -0.01 1.61 1.85 -2.01 -2.65 114.93 113.72 1y0h h MET 2 Ca 0.00 0.00 0.00 0.00 -0.61 0.00 0.00 59.70 59.09 1y0h h MET 2 Cb 0.00 0.00 0.00 0.00 0.43 0.00 0.00 31.60 32.03 1y0h h MET 2 CO 0.00 0.09 -0.29 0.25 -0.40 0.00 0.00 176.91 176.55 1y0h n THR 3 N -3.18 0.00 -2.84 -0.77 -2.24 -1.26 -1.97 114.28 102.01 1y0h n THR 3 Ca 0.01 -0.13 -0.38 0.00 -2.27 0.00 0.00 64.05 61.28 1y0h n THR 3 Cb 0.40 0.46 -0.06 0.00 -2.10 0.00 0.00 70.33 69.03 1y0h n THR 3 CO 0.00 0.00 0.00 -0.44 -0.57 0.00 0.00 175.07 174.06 1y0h s SER 4 N -2.53 7.39 0.70 3.42 0.01 -1.00 -4.52 113.70 117.17 1y0h s SER 4 Ca 0.23 1.78 -0.17 0.00 1.31 0.00 0.00 55.95 59.11 1y0h s SER 4 Cb 0.19 -2.55 0.01 0.00 0.21 0.00 0.00 66.02 63.88 1y0h s SER 4 CO 0.54 0.04 1.21 -2.65 0.41 0.00 0.00 173.24 172.79 1y0h n PRO 5 N 0.97 0.79 -4.11 12.44 -0.02 -1.15 -2.36 135.00 141.56 1y0h n PRO 5 Ca -0.01 0.33 -0.08 0.00 -2.02 0.00 0.00 63.50 61.73 1y0h n PRO 5 Cb 0.49 -2.45 -0.10 0.00 -0.02 0.00 0.00 33.50 31.42 1y0h n PRO 5 CO 0.00 0.00 0.00 0.14 1.98 0.00 0.00 175.50 177.62 1y0h s VAL 6 N -1.63 0.26 0.25 -1.45 -7.23 -0.82 -4.41 120.40 105.37 1y0h s VAL 6 Ca 0.79 -1.84 0.06 0.00 -1.81 0.00 0.00 61.98 59.19 1y0h s VAL 6 Cb -0.36 -1.61 -0.05 0.00 0.56 0.00 0.00 36.38 34.93 1y0h s VAL 6 CO 0.44 -0.92 -0.07 0.00 -0.31 0.00 0.00 175.10 174.25 1y0h s ALA 7 N -3.90 2.18 -0.01 1.32 0.00 -0.38 -0.72 121.76 120.25 1y0h s ALA 7 Ca 0.10 -1.82 0.00 0.00 0.00 0.00 0.00 51.96 50.24 1y0h s ALA 7 Cb 0.08 0.18 0.01 0.00 0.00 0.00 0.00 23.12 23.38 1y0h s ALA 7 CO -0.08 -0.07 -0.00 0.08 0.00 0.00 0.00 175.76 175.69 1y0h s VAL 8 N -3.07 0.09 -0.16 0.00 1.01 0.62 -0.17 120.40 118.72 1y0h s VAL 8 Ca 0.28 0.03 -0.04 0.00 0.00 0.00 0.00 61.98 62.25 1y0h s VAL 8 Cb 0.03 -0.13 -0.03 0.00 0.00 0.00 0.00 36.38 36.25 1y0h s VAL 8 CO 0.10 0.07 -0.04 -0.63 0.00 0.00 0.00 175.10 174.60 1y0h s ILE 9 N 0.41 3.83 -0.11 2.22 1.01 -0.26 -0.81 121.20 127.49 1y0h s ILE 9 Ca -0.04 -0.38 0.02 0.00 0.00 0.00 0.00 60.65 60.25 1y0h s ILE 9 Cb -0.06 -2.68 0.02 0.00 0.01 0.00 0.00 42.46 39.75 1y0h s ILE 9 CO -0.01 0.49 -0.15 0.00 0.00 0.00 0.00 174.94 175.27 1y0h s ALA 10 N 0.42 1.70 -0.13 9.38 0.00 -0.58 -0.66 121.76 131.90 1y0h s ALA 10 Ca -0.04 -0.75 -0.01 0.00 0.00 0.00 0.00 51.96 51.16 1y0h s ALA 10 Cb -0.14 -0.86 -0.02 0.00 0.00 0.00 0.00 23.12 22.10 1y0h s ALA 10 CO 0.03 -0.11 -0.10 1.03 0.00 0.00 0.00 175.76 176.61 1y0h s ARG 11 N 1.05 3.36 -0.09 0.00 0.52 0.47 -0.67 118.95 123.59 1y0h s ARG 11 Ca -0.05 -0.62 0.04 0.00 -0.52 0.00 0.00 55.73 54.57 1y0h s ARG 11 Cb -0.15 -2.70 0.00 0.00 0.52 0.00 0.00 34.95 32.63 1y0h s ARG 11 CO -0.03 0.29 -0.22 -0.06 0.02 0.00 0.00 175.30 175.30 1y0h s PHE 12 N 0.18 2.36 -0.65 -0.53 0.40 0.50 -1.27 117.98 118.97 1y0h s PHE 12 Ca -0.05 -0.93 0.03 0.00 -0.60 0.00 0.00 56.93 55.38 1y0h s PHE 12 Cb -0.15 -1.59 0.16 0.00 0.51 0.00 0.00 43.02 41.96 1y0h s PHE 12 CO 0.04 -0.37 0.43 -1.64 0.70 0.00 0.00 175.22 174.39 1y0h s MET 13 N 0.33 2.40 0.61 0.44 -1.94 -1.26 -1.05 119.30 118.84 1y0h s MET 13 Ca -0.16 -2.95 -0.17 0.00 -1.71 0.00 0.00 55.69 50.70 1y0h s MET 13 Cb -0.17 -3.50 -0.02 0.00 2.01 0.00 0.00 34.83 33.15 1y0h s MET 13 CO 0.08 -1.20 1.12 -1.25 -0.01 0.00 0.00 175.02 173.75 1y0h s PRO 14 N -0.80 3.01 0.52 2.03 0.04 -1.26 -0.90 135.00 137.64 1y0h s PRO 14 Ca 0.21 1.48 -0.22 0.00 0.04 0.00 0.00 61.00 62.51 1y0h s PRO 14 Cb -0.15 -1.97 -0.05 0.00 0.04 0.00 0.00 34.50 32.36 1y0h s PRO 14 CO -0.08 -1.10 1.31 1.03 0.04 0.00 0.00 177.00 178.20 1y0h s ARG 15 N -3.78 3.30 0.26 4.56 0.52 -0.60 -4.63 118.95 118.58 1y0h s ARG 15 Ca 0.69 2.12 -0.02 0.00 -0.52 0.00 0.00 55.73 58.00 1y0h s ARG 15 Cb -0.22 -2.30 0.54 0.00 0.52 0.00 0.00 34.95 33.50 1y0h s ARG 15 CO 0.36 -1.02 1.72 -1.35 0.02 0.00 0.00 175.30 175.02 1y0h h PRO 16 N 1.61 0.42 0.00 3.54 0.11 -1.94 0.54 132.00 136.28 1y0h h PRO 16 Ca -0.50 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.58 1y0h h PRO 16 Cb 1.29 -0.09 0.00 0.00 0.11 0.00 0.00 31.00 32.30 1y0h h PRO 16 CO 0.58 0.28 0.00 0.38 -0.21 0.00 0.00 178.00 179.03 1y0h h ASP 17 N 0.43 0.00 -0.12 -2.05 2.03 -1.96 -2.92 116.42 111.84 1y0h h ASP 17 Ca 0.46 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 56.76 1y0h h ASP 17 Cb 0.76 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 39.26 1y0h h ASP 17 CO -0.45 0.00 0.00 0.00 -1.03 0.00 0.00 179.24 177.76 1y0h n ALA 18 N -1.91 2.45 -0.01 4.15 0.00 0.15 -4.66 120.51 120.67 1y0h n ALA 18 Ca 0.01 -0.76 -0.11 0.00 0.00 0.00 0.00 53.44 52.59 1y0h n ALA 18 Cb 0.26 -0.73 -0.05 0.00 0.00 0.00 0.00 19.45 18.92 1y0h n ALA 18 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 177.50 177.41 1y0h h ARG 19 N 4.11 0.16 -0.47 0.00 2.43 -1.26 0.28 114.38 119.63 1y0h h ARG 19 Ca 0.00 -0.01 -0.03 0.00 -0.81 0.00 0.00 59.98 59.12 1y0h h ARG 19 Cb 0.89 -0.03 -0.02 0.00 -0.42 0.00 0.00 29.97 30.38 1y0h h ARG 19 CO 0.00 0.15 0.15 0.66 -1.51 0.00 0.00 179.97 179.42 1y0h h SER 20 N 0.13 0.63 -0.64 -3.80 4.64 -1.83 -0.46 113.55 112.23 1y0h h SER 20 Ca 0.04 -0.09 -0.06 0.00 -0.47 0.00 0.00 61.79 61.22 1y0h h SER 20 Cb 0.03 -0.16 -0.03 0.00 -0.31 0.00 0.00 62.40 61.93 1y0h h SER 20 CO -0.01 0.60 0.16 0.00 -0.87 0.00 0.00 176.83 176.71 1y0h h ALA 21 N 1.49 0.84 -0.37 5.18 0.00 -1.73 -1.92 119.26 122.76 1y0h h ALA 21 Ca 0.16 -0.23 -0.05 0.00 0.00 0.00 0.00 54.91 54.79 1y0h h ALA 21 Cb 0.20 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 17.73 1y0h h ALA 21 CO -0.01 0.55 0.04 1.25 0.00 0.00 0.00 179.25 181.08 1y0h h LEU 22 N 0.94 0.61 -0.62 0.00 5.85 -0.44 -1.46 115.31 120.19 1y0h h LEU 22 Ca 0.20 -0.28 0.07 0.00 0.84 0.00 0.00 57.88 58.72 1y0h h LEU 22 Cb 0.36 -0.16 -0.06 0.00 0.37 0.00 0.00 40.66 41.16 1y0h h LEU 22 CO 0.00 0.73 0.30 -0.09 -0.34 0.00 0.00 178.44 179.04 1y0h h ARG 23 N 0.46 0.53 -0.80 1.25 9.65 -0.93 -0.07 114.38 124.47 1y0h h ARG 23 Ca 0.11 -0.03 -0.03 0.00 -1.10 0.00 0.00 59.98 58.93 1y0h h ARG 23 Cb 0.39 -0.12 -0.04 0.00 -1.39 0.00 0.00 29.97 28.82 1y0h h ARG 23 CO 0.01 0.35 0.37 0.00 2.80 0.00 0.00 179.97 183.50 1y0h h ALA 24 N 1.37 1.03 -0.27 2.80 0.00 -1.11 0.27 119.26 123.36 1y0h h ALA 24 Ca 0.29 -0.17 -0.01 0.00 0.00 0.00 0.00 54.91 55.02 1y0h h ALA 24 Cb 0.26 -0.31 -0.01 0.00 0.00 0.00 0.00 17.79 17.73 1y0h h ALA 24 CO -0.23 0.61 0.12 1.25 0.00 0.00 0.00 179.25 181.01 1y0h h LEU 25 N 1.14 0.35 -0.50 0.00 5.85 -0.54 -2.46 115.31 119.15 1y0h h LEU 25 Ca 0.27 -0.13 -0.16 0.00 0.84 0.00 0.00 57.88 58.70 1y0h h LEU 25 Cb 0.14 -0.09 -0.01 0.00 0.37 0.00 0.00 40.66 41.08 1y0h h LEU 25 CO -0.03 0.39 -0.51 -0.07 -0.34 0.00 0.00 178.44 177.88 1y0h h LEU 26 N 0.29 0.70 -0.89 2.25 3.38 -0.79 -3.08 115.31 117.17 1y0h h LEU 26 Ca 0.09 -0.36 0.11 0.00 0.09 0.00 0.00 57.88 57.81 1y0h h LEU 26 Cb 0.13 -0.20 -0.08 0.00 0.09 0.00 0.00 40.66 40.60 1y0h h LEU 26 CO -0.01 1.08 0.53 0.44 0.09 0.00 0.00 178.44 180.57 1y0h h ASP 27 N 0.50 0.75 0.62 -0.43 3.32 -0.32 -1.48 116.42 119.38 1y0h h ASP 27 Ca 0.02 0.05 0.00 0.00 0.02 0.00 0.00 57.03 57.12 1y0h h ASP 27 Cb 1.05 -0.09 0.00 0.00 0.22 0.00 0.00 39.33 40.51 1y0h h ASP 27 CO 0.10 0.41 0.00 0.00 -1.72 0.00 0.00 179.24 178.03 1y0h h ALA 28 N 1.49 1.00 0.00 3.45 0.00 -1.35 -2.18 119.26 121.67 1y0h h ALA 28 Ca 0.44 0.00 -0.08 0.00 0.00 0.00 0.00 54.91 55.27 1y0h h ALA 28 Cb 0.43 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.21 1y0h h ALA 28 CO -0.26 0.00 -0.55 0.52 0.00 0.00 0.00 179.25 178.96 1y0h h MET 29 N 0.00 0.00 0.36 0.00 2.86 -1.32 -3.41 114.93 113.42 1y0h h MET 29 Ca 0.00 0.00 -0.02 0.00 -2.06 0.00 0.00 59.70 57.62 1y0h h MET 29 Cb 0.31 0.00 0.00 0.00 0.06 0.00 0.00 31.60 31.97 1y0h h MET 29 CO 0.00 0.30 -0.17 0.82 1.06 0.00 0.00 176.91 178.92 1y0h h ILE 30 N 0.00 0.62 0.41 -1.22 2.04 -1.41 -1.38 117.51 116.57 1y0h h ILE 30 Ca -0.02 -0.49 -0.01 0.00 1.00 0.00 0.00 64.86 65.33 1y0h h ILE 30 Cb 1.28 0.85 -0.01 0.00 -0.74 0.00 0.00 36.82 38.21 1y0h h ILE 30 CO 0.04 0.09 -0.26 0.74 0.00 0.00 0.00 178.15 178.76 1y0h h THR 31 N -0.78 0.47 -0.26 -0.27 2.02 -1.79 -0.43 112.91 111.87 1y0h h THR 31 Ca -0.05 0.00 -0.04 0.00 0.77 0.00 0.00 66.41 67.09 1y0h h THR 31 Cb 0.52 0.47 -0.01 0.00 -1.74 0.00 0.00 68.15 67.38 1y0h h THR 31 CO 0.08 0.00 -0.01 1.55 0.37 0.00 0.00 175.52 177.51 1y0h h PRO 32 N -0.64 0.39 -0.10 6.66 0.13 -1.79 -1.53 132.00 135.11 1y0h h PRO 32 Ca -0.05 -0.07 -0.08 0.00 -0.87 0.00 0.00 66.00 64.94 1y0h h PRO 32 Cb 0.53 -0.06 0.00 0.00 0.13 0.00 0.00 31.00 31.60 1y0h h PRO 32 CO 0.04 0.43 -0.24 1.15 -0.23 0.00 0.00 178.00 179.16 1y0h h THR 33 N 0.38 1.40 0.00 1.56 2.02 -1.13 -2.86 112.91 114.28 1y0h h THR 33 Ca 0.09 -1.55 -0.00 0.00 0.77 0.00 0.00 66.41 65.71 1y0h h THR 33 Cb 0.27 2.15 -0.00 0.00 -1.74 0.00 0.00 68.15 68.83 1y0h h THR 33 CO 0.01 0.45 -0.02 0.03 0.37 0.00 0.00 175.52 176.35 1y0h h ARG 34 N -0.12 0.00 0.00 6.66 3.08 -0.94 -1.79 114.38 121.28 1y0h h ARG 34 Ca -0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.05 1y0h h ARG 34 Cb 0.84 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.89 1y0h h ARG 34 CO 0.05 0.02 0.00 0.00 -1.07 0.00 0.00 179.97 178.97 1y0h h ALA 35 N 1.98 1.00 -2.45 0.04 0.00 -1.11 -3.45 119.26 115.26 1y0h h ALA 35 Ca -0.00 0.00 -0.55 0.00 0.00 0.00 0.00 54.91 54.36 1y0h h ALA 35 Cb 0.04 0.00 0.06 0.00 0.00 0.00 0.00 17.79 17.89 1y0h h ALA 35 CO 0.00 0.00 0.90 0.39 0.00 0.00 0.00 179.25 180.54 1y0h n GLU 36 N -2.62 2.45 -0.33 0.00 1.02 -0.67 -4.87 120.64 115.61 1y0h n GLU 36 Ca 0.03 0.88 0.18 0.00 -0.02 0.00 0.00 57.16 58.24 1y0h n GLU 36 Cb 0.38 -2.69 0.42 0.00 -0.02 0.00 0.00 31.44 29.54 1y0h n GLU 36 CO 0.00 0.00 0.00 0.22 1.18 0.00 0.00 177.13 178.53 1y0h h ASP 37 N 6.30 0.60 -0.14 1.62 3.58 -1.89 -1.48 116.42 125.02 1y0h h ASP 37 Ca -0.44 0.10 0.00 0.00 0.42 0.00 0.00 57.03 57.11 1y0h h ASP 37 Cb 1.23 0.00 0.00 0.00 1.72 0.00 0.00 39.33 42.28 1y0h h ASP 37 CO 0.92 0.14 0.00 0.61 -2.88 0.00 0.00 179.24 178.03 1y0h n GLY 38 N -1.39 0.59 3.57 -0.78 0.00 -1.26 -4.84 105.19 101.08 1y0h n GLY 38 Ca 0.25 -0.53 -0.41 0.00 0.00 0.00 0.00 46.02 45.32 1y0h n GLY 38 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1y0h h ARG 40 N 8.40 0.27 -3.37 0.00 2.43 -0.95 -3.46 114.38 117.70 1y0h h ARG 40 Ca -0.27 -0.36 -0.05 0.00 -0.81 0.00 0.00 59.98 58.49 1y0h h ARG 40 Cb 1.12 0.12 -0.13 0.00 -0.42 0.00 0.00 29.97 30.66 1y0h h ARG 40 CO 0.79 1.10 -0.07 -1.54 -1.51 0.00 0.00 179.97 178.74 1y0h s SER 41 N -6.67 -0.24 -0.29 -3.80 1.04 -0.86 -4.96 113.70 97.92 1y0h s SER 41 Ca -0.15 -0.30 0.04 0.00 0.48 0.00 0.00 55.95 56.02 1y0h s SER 41 Cb 0.01 0.47 0.19 0.00 0.10 0.00 0.00 66.02 66.79 1y0h s SER 41 CO 0.79 -0.85 0.54 -0.47 0.98 0.00 0.00 173.24 174.23 1y0h s TYR 42 N -3.76 -1.57 -0.02 5.02 6.14 -1.26 -0.85 117.35 121.06 1y0h s TYR 42 Ca 0.03 0.98 0.05 0.00 0.64 0.00 0.00 57.07 58.77 1y0h s TYR 42 Cb 0.02 0.23 -0.01 0.00 0.42 0.00 0.00 41.96 42.61 1y0h s TYR 42 CO -0.12 -1.02 -0.18 -0.51 0.64 0.00 0.00 175.55 174.37 1y0h s ASP 43 N 2.75 2.10 -0.13 4.32 1.01 -0.36 -4.95 116.67 121.42 1y0h s ASP 43 Ca 0.12 -0.33 -0.03 0.00 0.71 0.00 0.00 52.55 53.02 1y0h s ASP 43 Cb -0.12 -0.29 -0.03 0.00 1.01 0.00 0.00 42.92 43.49 1y0h s ASP 43 CO -0.26 0.21 -0.03 -0.22 0.21 0.00 0.00 175.17 175.08 1y0h s LEU 44 N -0.34 3.31 0.20 1.23 2.96 -1.26 -1.22 118.68 123.56 1y0h s LEU 44 Ca 0.05 -0.05 0.04 0.00 -0.22 0.00 0.00 54.13 53.95 1y0h s LEU 44 Cb -0.08 -1.78 -0.05 0.00 0.50 0.00 0.00 46.19 44.79 1y0h s LEU 44 CO -0.00 0.25 -0.04 -0.31 -1.32 0.00 0.00 176.35 174.92 1y0h s TYR 45 N -0.11 1.48 0.07 5.38 1.51 0.51 -5.00 117.35 121.19 1y0h s TYR 45 Ca 0.03 -0.85 0.07 0.00 -1.01 0.00 0.00 57.07 55.31 1y0h s TYR 45 Cb -0.13 -0.82 -0.04 0.00 -0.11 0.00 0.00 41.96 40.86 1y0h s TYR 45 CO 0.02 0.03 -0.14 -1.83 -1.11 0.00 0.00 175.55 172.52 1y0h s GLU 46 N -3.81 2.10 0.61 -0.62 -1.05 -1.26 -0.71 118.70 113.97 1y0h s GLU 46 Ca 0.24 -1.00 -0.17 0.00 -0.15 0.00 0.00 54.97 53.89 1y0h s GLU 46 Cb 0.04 -2.26 -0.02 0.00 -0.44 0.00 0.00 34.13 31.45 1y0h s GLU 46 CO 0.06 0.53 1.15 -1.54 0.95 0.00 0.00 175.26 176.40 1y0h s SER 47 N -1.83 5.23 0.52 0.83 1.04 0.27 -4.89 113.70 114.87 1y0h s SER 47 Ca 0.18 2.18 0.19 0.00 0.48 0.00 0.00 55.95 58.98 1y0h s SER 47 Cb -0.11 -2.58 1.30 0.00 0.10 0.00 0.00 66.02 64.73 1y0h s SER 47 CO 0.09 -1.56 2.10 0.00 0.98 0.00 0.00 173.24 174.86 1y0h h ALA 48 N 0.57 2.14 -0.02 5.32 0.00 -2.00 0.19 119.26 125.46 1y0h h ALA 48 Ca -0.49 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.42 1y0h h ALA 48 Cb 1.27 0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.07 1y0h h ALA 48 CO 0.55 -0.19 0.00 -0.40 0.00 0.00 0.00 179.25 179.21 1y0h n ASP 49 N -4.49 1.35 0.00 0.00 3.85 -1.26 -4.94 116.55 111.06 1y0h n ASP 49 Ca 0.01 -1.45 0.00 0.00 -0.71 0.00 0.00 54.79 52.64 1y0h n ASP 49 Cb 0.25 -0.00 0.00 0.00 -1.35 0.00 0.00 41.12 40.02 1y0h n ASP 49 CO 0.00 0.00 0.00 0.61 -1.01 0.00 0.00 177.20 176.80 1y0h n GLY 50 N 1.16 1.67 0.18 6.12 0.00 0.65 -4.88 105.19 110.09 1y0h n GLY 50 Ca 0.19 0.00 0.07 0.00 0.00 0.00 0.00 46.02 46.28 1y0h n GLY 50 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 173.32 171.99 1y0h h GLY 51 N 0.00 0.00 -4.40 -0.02 0.00 -1.93 -3.46 103.07 93.26 1y0h h GLY 51 Ca 0.00 0.00 -0.50 0.00 0.00 0.00 0.00 47.33 46.83 1y0h h GLY 51 CO 0.00 0.00 -0.81 -0.54 0.00 0.00 0.00 176.54 175.19 1y0h s GLU 52 N -3.12 1.04 -0.04 4.80 2.02 -1.26 -4.31 118.70 117.82 1y0h s GLU 52 Ca 0.05 -1.00 -0.02 0.00 0.02 0.00 0.00 54.97 54.01 1y0h s GLU 52 Cb 0.07 -1.16 -0.04 0.00 0.10 0.00 0.00 34.13 33.10 1y0h s GLU 52 CO 0.70 0.27 0.09 -0.51 0.02 0.00 0.00 175.26 175.84 1y0h s LEU 53 N -1.63 3.99 -0.05 1.80 1.43 -0.21 -0.57 118.68 123.45 1y0h s LEU 53 Ca 0.03 0.23 0.01 0.00 -1.03 0.00 0.00 54.13 53.38 1y0h s LEU 53 Cb -0.09 -2.19 0.02 0.00 0.03 0.00 0.00 46.19 43.96 1y0h s LEU 53 CO 0.03 0.32 -0.06 -0.69 0.23 0.00 0.00 176.35 176.18 1y0h s VAL 54 N -1.12 0.65 -0.17 -1.59 1.01 0.12 -0.37 120.40 118.93 1y0h s VAL 54 Ca 0.20 -0.19 -0.08 0.00 0.00 0.00 0.00 61.98 61.91 1y0h s VAL 54 Cb -0.12 -0.66 -0.04 0.00 0.00 0.00 0.00 36.38 35.56 1y0h s VAL 54 CO 0.10 0.25 0.10 -0.76 0.00 0.00 0.00 175.10 174.79 1y0h s LEU 55 N 0.88 4.06 -0.19 3.92 1.43 0.16 -0.37 118.68 128.57 1y0h s LEU 55 Ca -0.12 0.22 -0.03 0.00 -1.03 0.00 0.00 54.13 53.17 1y0h s LEU 55 Cb -0.15 -2.02 -0.02 0.00 0.03 0.00 0.00 46.19 44.04 1y0h s LEU 55 CO 0.01 0.24 -0.05 0.12 0.23 0.00 0.00 176.35 176.89 1y0h s PHE 56 N -0.00 2.95 -0.02 0.29 2.19 -0.36 -1.53 117.98 121.51 1y0h s PHE 56 Ca 0.08 -0.67 0.05 0.00 0.33 0.00 0.00 56.93 56.73 1y0h s PHE 56 Cb -0.12 -2.02 -0.01 0.00 -1.31 0.00 0.00 43.02 39.56 1y0h s PHE 56 CO 0.00 -0.32 -0.18 -1.21 1.83 0.00 0.00 175.22 175.34 1y0h s GLU 57 N 0.95 1.51 -0.05 10.12 2.02 0.01 -1.22 118.70 132.04 1y0h s GLU 57 Ca -0.00 -0.65 0.02 0.00 0.02 0.00 0.00 54.97 54.36 1y0h s GLU 57 Cb -0.15 -1.44 0.01 0.00 0.10 0.00 0.00 34.13 32.65 1y0h s GLU 57 CO 0.01 0.38 -0.11 1.03 0.02 0.00 0.00 175.26 176.58 1y0h s ARG 58 N -0.38 1.41 0.09 1.61 0.52 -0.03 -0.28 118.95 121.90 1y0h s ARG 58 Ca 0.06 -0.37 0.09 0.00 -0.52 0.00 0.00 55.73 54.99 1y0h s ARG 58 Cb -0.07 -1.22 -0.03 0.00 0.52 0.00 0.00 34.95 34.14 1y0h s ARG 58 CO -0.00 0.07 -0.23 0.71 0.02 0.00 0.00 175.30 175.86 1y0h s TYR 59 N 0.49 2.02 0.10 -0.53 2.02 0.10 -0.28 117.35 121.26 1y0h s TYR 59 Ca -0.10 -0.40 0.34 0.00 -0.37 0.00 0.00 57.07 56.54 1y0h s TYR 59 Cb -0.13 -1.14 1.39 0.00 -0.40 0.00 0.00 41.96 41.68 1y0h s TYR 59 CO 0.02 0.21 1.99 0.00 -1.57 0.00 0.00 175.55 176.20 1y0h h ARG 60 N 4.27 0.00 -2.92 -0.62 3.08 -0.89 -2.17 114.38 115.13 1y0h h ARG 60 Ca -0.47 0.00 0.02 0.00 0.07 0.00 0.00 59.98 59.60 1y0h h ARG 60 Cb 1.17 0.00 -0.11 0.00 0.08 0.00 0.00 29.97 31.11 1y0h h ARG 60 CO 0.41 0.00 0.25 -1.54 -1.07 0.00 0.00 179.97 178.01 1y0h s SER 61 N -5.62 -0.47 0.34 7.04 1.04 -1.26 -2.95 113.70 111.81 1y0h s SER 61 Ca 0.01 -0.15 0.03 0.00 0.48 0.00 0.00 55.95 56.33 1y0h s SER 61 Cb 0.09 0.61 0.61 0.00 0.10 0.00 0.00 66.02 67.43 1y0h s SER 61 CO 0.53 -1.02 1.92 -0.09 0.98 0.00 0.00 173.24 175.56 1y0h h ARG 62 N 2.00 0.64 -0.81 4.02 9.65 -1.01 -2.32 114.38 126.55 1y0h h ARG 62 Ca -0.29 -0.10 0.08 0.00 -1.10 0.00 0.00 59.98 58.57 1y0h h ARG 62 Cb 1.29 -0.11 -0.07 0.00 -1.39 0.00 0.00 29.97 29.69 1y0h h ARG 62 CO 0.34 0.56 0.47 0.82 2.80 0.00 0.00 179.97 184.96 1y0h h ILE 63 N 0.63 0.94 -0.60 1.20 2.04 -1.84 -0.65 117.51 119.24 1y0h h ILE 63 Ca 0.15 -0.28 -0.05 0.00 1.00 0.00 0.00 64.86 65.68 1y0h h ILE 63 Cb 0.18 0.05 -0.03 0.00 -0.74 0.00 0.00 36.82 36.28 1y0h h ILE 63 CO -0.01 0.15 0.17 0.00 0.00 0.00 0.00 178.15 178.45 1y0h h ALA 64 N 1.43 1.17 -0.65 1.87 0.00 -1.74 -0.33 119.26 121.02 1y0h h ALA 64 Ca 0.38 -0.20 -0.08 0.00 0.00 0.00 0.00 54.91 55.01 1y0h h ALA 64 Cb 0.30 -0.24 -0.03 0.00 0.00 0.00 0.00 17.79 17.83 1y0h h ALA 64 CO -0.22 0.57 0.11 1.25 0.00 0.00 0.00 179.25 180.96 1y0h h LEU 65 N 0.88 1.03 -0.71 0.00 5.85 -1.06 -1.14 115.31 120.16 1y0h h LEU 65 Ca 0.19 -0.26 -0.04 0.00 0.84 0.00 0.00 57.88 58.61 1y0h h LEU 65 Cb 0.28 -0.27 -0.03 0.00 0.37 0.00 0.00 40.66 41.01 1y0h h LEU 65 CO -0.00 1.03 0.28 0.44 -0.34 0.00 0.00 178.44 179.84 1y0h h ASP 66 N 1.00 0.99 -0.92 1.25 3.32 -0.52 -1.44 116.42 120.09 1y0h h ASP 66 Ca 0.20 -0.18 0.00 0.00 0.02 0.00 0.00 57.03 57.08 1y0h h ASP 66 Cb 0.43 -0.26 -0.05 0.00 0.22 0.00 0.00 39.33 39.68 1y0h h ASP 66 CO 0.01 0.90 0.59 -0.33 -1.72 0.00 0.00 179.24 178.69 1y0h h GLU 67 N 1.02 1.23 -0.41 3.56 5.08 -0.82 -2.53 114.58 121.71 1y0h h GLU 67 Ca 0.24 -0.09 -0.00 0.00 -1.00 0.00 0.00 59.36 58.51 1y0h h GLU 67 Cb 0.22 -0.27 -0.02 0.00 0.50 0.00 0.00 28.75 29.18 1y0h h GLU 67 CO -0.02 0.83 0.25 1.25 -1.00 0.00 0.00 179.01 180.33 1y0h h HIS 68 N 1.26 0.54 0.00 4.33 2.76 -0.73 -2.31 115.15 121.00 1y0h h HIS 68 Ca 0.34 0.00 0.00 0.00 -2.20 0.00 0.00 60.37 58.51 1y0h h HIS 68 Cb -0.11 -0.18 0.00 0.00 1.55 0.00 0.00 27.41 28.67 1y0h h HIS 68 CO -0.00 0.38 0.00 0.54 -1.30 0.00 0.00 177.93 177.54 1y0h n ARG 69 N -4.76 0.08 -0.00 5.26 1.74 -0.59 -2.05 116.66 116.33 1y0h n ARG 69 Ca 0.01 0.33 0.10 0.00 -0.77 0.00 0.00 57.85 57.52 1y0h n ARG 69 Cb 0.05 -1.66 0.09 0.00 -1.02 0.00 0.00 32.46 29.92 1y0h n ARG 69 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1y0h n GLY 70 N -0.07 0.68 3.81 -0.13 0.00 -0.89 -4.73 105.19 103.87 1y0h n GLY 70 Ca 0.03 -0.60 -0.33 0.00 0.00 0.00 0.00 46.02 45.12 1y0h n GLY 70 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1y0h s SER 71 N -1.73 6.15 0.29 1.61 1.04 -0.87 -4.88 113.70 115.31 1y0h s SER 71 Ca 0.24 1.75 -0.02 0.00 0.48 0.00 0.00 55.95 58.40 1y0h s SER 71 Cb 0.17 -2.53 0.42 0.00 0.10 0.00 0.00 66.02 64.18 1y0h s SER 71 CO 0.26 -0.91 1.95 -0.65 0.98 0.00 0.00 173.24 174.87 1y0h h PRO 72 N 0.77 1.13 -0.48 4.02 0.11 -1.93 -0.77 132.00 134.84 1y0h h PRO 72 Ca -0.47 -0.07 -0.11 0.00 0.11 0.00 0.00 66.00 65.46 1y0h h PRO 72 Cb 1.21 -0.25 -0.01 0.00 0.11 0.00 0.00 31.00 32.05 1y0h h PRO 72 CO 0.59 0.74 -0.11 1.12 -0.21 0.00 0.00 178.00 180.13 1y0h h HIS 73 N 1.16 1.04 -0.39 0.65 2.07 -1.93 -2.06 115.15 115.70 1y0h h HIS 73 Ca 0.33 -0.22 -0.04 0.00 -2.85 0.00 0.00 60.37 57.59 1y0h h HIS 73 Cb -0.08 -0.26 -0.02 0.00 2.57 0.00 0.00 27.41 29.62 1y0h h HIS 73 CO -0.00 1.01 0.08 -0.92 -3.07 0.00 0.00 177.93 175.03 1y0h h TYR 74 N 0.78 0.66 -0.34 6.12 3.20 -1.67 -2.01 116.97 123.72 1y0h h TYR 74 Ca 0.12 -0.08 -0.08 0.00 3.14 0.00 0.00 58.73 61.83 1y0h h TYR 74 Cb 0.67 -0.18 -0.02 0.00 1.54 0.00 0.00 36.73 38.74 1y0h h TYR 74 CO 0.05 0.65 -0.11 -0.07 -1.64 0.00 0.00 178.16 177.04 1y0h h LEU 75 N 0.48 0.56 -0.31 2.82 3.38 -1.09 0.11 115.31 121.27 1y0h h LEU 75 Ca 0.12 -0.15 -0.02 0.00 0.09 0.00 0.00 57.88 57.92 1y0h h LEU 75 Cb 0.33 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 40.91 1y0h h LEU 75 CO 0.00 0.71 0.12 -1.13 0.09 0.00 0.00 178.44 178.23 1y0h h ASN 76 N 0.53 0.43 -0.35 -0.43 -1.24 -1.26 -2.64 115.58 110.63 1y0h h ASN 76 Ca 0.10 -0.17 -0.01 0.00 0.71 0.00 0.00 56.30 56.93 1y0h h ASN 76 Cb 0.51 -0.11 -0.02 0.00 0.73 0.00 0.00 38.32 39.43 1y0h h ASN 76 CO 0.03 0.49 0.20 0.22 -1.29 0.00 0.00 177.43 177.07 1y0h h TYR 77 N 0.35 0.47 -0.24 0.67 3.20 -0.87 -3.04 116.97 117.50 1y0h h TYR 77 Ca 0.10 -0.01 -0.02 0.00 3.14 0.00 0.00 58.73 61.94 1y0h h TYR 77 Cb 0.20 -0.15 -0.01 0.00 1.54 0.00 0.00 36.73 38.30 1y0h h TYR 77 CO -0.00 0.36 0.06 -0.09 -1.64 0.00 0.00 178.16 176.85 1y0h h ARG 78 N 0.44 0.34 0.00 1.82 9.65 -0.69 -1.18 114.38 124.77 1y0h h ARG 78 Ca 0.12 -0.04 0.00 0.00 -1.10 0.00 0.00 59.98 58.96 1y0h h ARG 78 Cb 0.04 -0.06 0.00 0.00 -1.39 0.00 0.00 29.97 28.56 1y0h h ARG 78 CO -0.02 0.32 0.00 0.00 2.80 0.00 0.00 179.97 183.07 1y0h h ALA 79 N 1.73 1.00 0.00 2.80 0.00 -1.35 -3.34 119.26 120.10 1y0h h ALA 79 Ca 0.08 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.99 1y0h h ALA 79 Cb 0.14 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.93 1y0h h ALA 79 CO -0.00 0.00 -0.91 1.04 0.00 0.00 0.00 179.25 179.38 1y0h n GLN 80 N -2.80 1.35 -0.15 0.00 6.02 -0.70 -4.85 117.38 116.25 1y0h n GLN 80 Ca 0.01 0.00 -0.09 0.00 -0.01 0.00 0.00 57.00 56.90 1y0h n GLN 80 Cb 0.25 -0.96 -0.00 0.00 1.02 0.00 0.00 30.24 30.55 1y0h n GLN 80 CO 0.00 0.00 0.00 -0.24 -1.01 0.00 0.00 177.06 175.81 1y0h h VAL 81 N 0.00 1.24 -0.51 5.09 3.04 -1.38 -3.24 116.25 120.49 1y0h h VAL 81 Ca 0.00 -0.84 0.06 0.00 -1.01 0.00 0.00 66.70 64.90 1y0h h VAL 81 Cb 0.24 0.95 -0.03 0.00 -2.01 0.00 0.00 31.29 30.44 1y0h h VAL 81 CO 0.00 0.30 0.34 1.23 -1.01 0.00 0.00 177.57 178.43 1y0h h GLY 82 N 0.58 0.57 2.00 3.17 0.00 -1.86 -1.28 103.07 106.26 1y0h h GLY 82 Ca 0.14 -0.19 0.00 0.00 0.00 0.00 0.00 47.33 47.28 1y0h h GLY 82 CO 0.00 0.15 0.00 1.18 0.00 0.00 0.00 176.54 177.87 1y0h n GLU 83 N -4.47 0.06 0.00 4.80 4.71 -1.22 -2.26 120.64 122.25 1y0h n GLU 83 Ca 0.07 0.32 0.11 0.00 -0.01 0.00 0.00 57.16 57.65 1y0h n GLU 83 Cb 0.23 -1.61 -0.03 0.00 -1.01 0.00 0.00 31.44 29.01 1y0h n GLU 83 CO 0.00 0.00 0.00 1.28 0.09 0.00 0.00 177.13 178.50 1y0h n LEU 84 N -1.72 1.76 -4.64 -4.62 4.77 -0.48 -5.03 117.00 107.05 1y0h n LEU 84 Ca 0.03 -0.69 -0.24 0.00 -0.03 0.00 0.00 56.01 55.08 1y0h n LEU 84 Cb 0.17 0.00 -0.07 0.00 -2.33 0.00 0.00 43.42 41.19 1y0h n LEU 84 CO 0.14 0.34 -0.34 -0.76 -1.33 0.00 0.00 177.39 175.45 1y0h s LEU 85 N -2.59 3.18 0.12 2.23 1.43 -0.96 -1.55 118.68 120.53 1y0h s LEU 85 Ca 0.16 -0.62 0.26 0.00 -1.03 0.00 0.00 54.13 52.90 1y0h s LEU 85 Cb 0.17 -1.73 0.73 0.00 0.03 0.00 0.00 46.19 45.40 1y0h s LEU 85 CO 0.64 0.02 1.64 0.35 0.23 0.00 0.00 176.35 179.23 1y0h n THR 86 N -0.74 0.34 -3.47 5.49 -2.24 -0.08 -4.69 114.28 108.89 1y0h n THR 86 Ca -0.07 -0.19 -0.10 0.00 -2.27 0.00 0.00 64.05 61.42 1y0h n THR 86 Cb 0.58 -0.34 -0.02 0.00 -2.10 0.00 0.00 70.33 68.45 1y0h n THR 86 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1y0h s ARG 87 N -3.09 1.06 0.83 -0.78 1.70 -1.26 -5.09 118.95 112.33 1y0h s ARG 87 Ca 0.10 -0.40 -0.12 0.00 -0.47 0.00 0.00 55.73 54.84 1y0h s ARG 87 Cb 0.15 0.48 0.10 0.00 -0.57 0.00 0.00 34.95 35.11 1y0h s ARG 87 CO 0.63 -0.46 1.19 -1.25 -1.08 0.00 0.00 175.30 174.32 1y0h s PRO 88 N -3.43 1.48 0.25 3.89 0.04 -1.26 -4.70 135.00 131.27 1y0h s PRO 88 Ca 0.03 1.68 -0.31 0.00 0.04 0.00 0.00 61.00 62.44 1y0h s PRO 88 Cb -0.01 -1.77 -0.13 0.00 0.04 0.00 0.00 34.50 32.63 1y0h s PRO 88 CO -0.10 -2.31 1.48 0.28 0.04 0.00 0.00 177.00 176.38 1y0h n VAL 89 N -3.56 0.88 -3.36 -0.36 0.31 -1.26 -4.88 118.33 106.10 1y0h n VAL 89 Ca 0.13 -0.22 -0.43 0.00 -0.01 0.00 0.00 64.34 63.81 1y0h n VAL 89 Cb 0.51 -1.63 -0.09 0.00 -0.91 0.00 0.00 33.84 31.72 1y0h n VAL 89 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1y0h s ALA 90 N 0.06 3.44 -0.14 3.52 0.00 -0.40 -4.93 121.76 123.31 1y0h s ALA 90 Ca 0.68 -1.51 0.01 0.00 0.00 0.00 0.00 51.96 51.14 1y0h s ALA 90 Cb -0.61 -2.99 -0.00 0.00 0.00 0.00 0.00 23.12 19.52 1y0h s ALA 90 CO 0.48 -1.50 -0.17 0.08 0.00 0.00 0.00 175.76 174.65 1y0h s VAL 91 N 2.04 2.55 -0.13 0.00 1.01 -1.26 -0.40 120.40 124.22 1y0h s VAL 91 Ca 0.11 -0.82 0.02 0.00 0.00 0.00 0.00 61.98 61.29 1y0h s VAL 91 Cb -0.17 -2.05 0.01 0.00 0.00 0.00 0.00 36.38 34.17 1y0h s VAL 91 CO 0.13 0.53 -0.19 -0.89 0.00 0.00 0.00 175.10 174.68 1y0h s THR 92 N 0.61 1.82 -0.04 3.92 2.01 0.17 -5.00 115.64 119.14 1y0h s THR 92 Ca -0.10 -0.84 -0.17 0.00 0.31 0.00 0.00 61.69 60.90 1y0h s THR 92 Cb -0.16 -1.63 -0.05 0.00 0.01 0.00 0.00 72.50 70.67 1y0h s THR 92 CO 0.03 0.50 0.46 -0.69 -0.69 0.00 0.00 174.62 174.24 1y0h s VAL 93 N 0.87 5.04 -0.03 3.82 1.01 -1.26 -1.10 120.40 128.75 1y0h s VAL 93 Ca -0.07 0.95 0.06 0.00 0.00 0.00 0.00 61.98 62.92 1y0h s VAL 93 Cb -0.15 -3.79 -0.01 0.00 0.00 0.00 0.00 36.38 32.43 1y0h s VAL 93 CO -0.01 0.47 -0.22 -0.76 0.00 0.00 0.00 175.10 174.58 1y0h s LEU 94 N -0.37 2.02 -0.24 3.92 1.43 0.76 -4.99 118.68 121.20 1y0h s LEU 94 Ca 0.25 -0.42 -0.08 0.00 -1.03 0.00 0.00 54.13 52.86 1y0h s LEU 94 Cb -0.17 -1.16 -0.04 0.00 0.03 0.00 0.00 46.19 44.86 1y0h s LEU 94 CO 0.13 0.23 0.09 0.00 0.23 0.00 0.00 176.35 177.03 1y0h s ALA 95 N -0.28 3.29 0.33 4.21 0.00 -1.26 -1.24 121.76 126.81 1y0h s ALA 95 Ca 0.02 -1.02 -0.29 0.00 0.00 0.00 0.00 51.96 50.67 1y0h s ALA 95 Cb -0.11 -2.11 -0.11 0.00 0.00 0.00 0.00 23.12 20.79 1y0h s ALA 95 CO 0.01 -0.32 1.53 -2.30 0.00 0.00 0.00 175.76 174.68 1y0h n PRO 96 N 4.58 2.65 -0.08 0.00 -0.02 -1.26 -4.91 135.00 135.96 1y0h n PRO 96 Ca -0.16 0.94 -0.13 0.00 -2.02 0.00 0.00 63.50 62.13 1y0h n PRO 96 Cb 0.52 -2.68 -0.07 0.00 -0.02 0.00 0.00 33.50 31.25 1y0h n PRO 96 CO 0.00 0.00 0.00 1.28 1.98 0.00 0.00 175.50 178.76 1y0h n LEU 97 N 1.30 2.36 -3.37 2.45 4.77 -1.26 -4.92 117.00 118.33 1y0h n LEU 97 Ca 0.05 0.01 -0.16 0.00 -0.03 0.00 0.00 56.01 55.88 1y0h n LEU 97 Cb 0.38 -0.52 -0.08 0.00 -2.33 0.00 0.00 43.42 40.87 1y0h n LEU 97 CO 0.64 0.62 -0.15 -0.62 -1.33 0.00 0.00 177.39 176.55 1y0h s ASP 98 N -5.83 1.21 -0.23 -1.43 -1.08 -1.26 -5.12 116.67 102.93 1y0h s ASP 98 Ca -0.22 -1.21 0.01 0.00 -0.52 0.00 0.00 52.55 50.62 1y0h s ASP 98 Cb 0.07 0.61 0.04 0.00 -1.46 0.00 0.00 42.92 42.18 1y0h s ASP 98 CO 0.33 -0.31 -0.12 -0.70 0.52 0.00 0.00 175.17 174.89 1y0h s GLU 99 N 1.82 2.62 0.60 4.34 2.12 -1.26 -5.11 118.70 123.82 1y0h s GLU 99 Ca 0.14 -1.10 -0.17 0.00 0.36 0.00 0.00 54.97 54.20 1y0h s GLU 99 Cb -0.14 -2.82 -0.03 0.00 0.26 0.00 0.00 34.13 31.40 1y0h s GLU 99 CO -0.15 -0.42 1.11 0.00 -0.54 0.00 0.00 175.26 175.26 1y0h s ALA 100 N 1.22 2.60 -2.00 6.30 0.00 -1.26 -5.15 121.76 123.46 1y0h s ALA 100 Ca -0.02 0.66 0.31 0.00 0.00 0.00 0.00 51.96 52.91 1y0h s ALA 100 Cb -0.17 -3.33 1.86 0.00 0.00 0.00 0.00 23.12 21.48 1y0h s ALA 100 CO -0.07 -0.98 2.18 -1.13 0.00 0.00 0.00 175.76 175.75