#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1r6y s LEU 2 N 0.00 4.24 -0.15 -0.89 1.43 -0.56 -4.75 118.68 118.00 1r6y s LEU 2 Ca 0.00 0.30 -0.03 0.00 -1.03 0.00 0.00 54.13 53.36 1r6y s LEU 2 Cb 0.00 -2.07 -0.03 0.00 0.03 0.00 0.00 46.19 44.12 1r6y s LEU 2 CO 0.00 0.25 -0.04 -0.89 0.23 0.00 0.00 176.35 175.91 1r6y s THR 3 N -0.09 3.90 -0.17 5.49 2.01 -0.60 -1.34 115.64 124.83 1r6y s THR 3 Ca 0.10 -0.36 -0.02 0.00 0.31 0.00 0.00 61.69 61.72 1r6y s THR 3 Cb -0.11 -2.70 -0.01 0.00 0.01 0.00 0.00 72.50 69.68 1r6y s THR 3 CO 0.00 0.50 -0.08 -0.69 -0.69 0.00 0.00 174.62 173.66 1r6y s VAL 4 N 0.25 3.30 -0.27 3.82 1.01 -0.43 0.27 120.40 128.35 1r6y s VAL 4 Ca -0.03 -0.55 -0.01 0.00 0.00 0.00 0.00 61.98 61.40 1r6y s VAL 4 Cb -0.14 -2.44 0.04 0.00 0.00 0.00 0.00 36.38 33.84 1r6y s VAL 4 CO 0.03 0.48 -0.05 -0.63 0.00 0.00 0.00 175.10 174.93 1r6y s ILE 5 N 0.80 2.76 -0.20 2.22 1.01 0.68 -1.00 121.20 127.46 1r6y s ILE 5 Ca -0.03 -1.30 -0.02 0.00 0.00 0.00 0.00 60.65 59.30 1r6y s ILE 5 Cb -0.15 -2.52 -0.00 0.00 0.01 0.00 0.00 42.46 39.81 1r6y s ILE 5 CO 0.01 0.03 -0.10 0.00 0.00 0.00 0.00 174.94 174.89 1r6y s ALA 6 N 1.25 2.65 -0.23 9.38 0.00 -0.63 -1.08 121.76 133.11 1r6y s ALA 6 Ca -0.04 -1.16 -0.10 0.00 0.00 0.00 0.00 51.96 50.66 1r6y s ALA 6 Cb -0.18 -1.51 -0.05 0.00 0.00 0.00 0.00 23.12 21.38 1r6y s ALA 6 CO -0.03 -0.35 0.15 -2.00 0.00 0.00 0.00 175.76 173.52 1r6y s GLU 7 N 1.34 4.08 -0.22 0.00 2.12 0.20 -0.74 118.70 125.47 1r6y s GLU 7 Ca 0.04 -0.27 -0.04 0.00 0.36 0.00 0.00 54.97 55.06 1r6y s GLU 7 Cb -0.14 -3.50 -0.01 0.00 0.26 0.00 0.00 34.13 30.74 1r6y s GLU 7 CO -0.05 0.11 -0.03 0.42 -0.54 0.00 0.00 175.26 175.17 1r6y s ILE 8 N 0.91 3.56 -0.26 -3.70 1.01 0.39 -0.84 121.20 122.27 1r6y s ILE 8 Ca 0.07 -0.43 -0.09 0.00 0.00 0.00 0.00 60.65 60.20 1r6y s ILE 8 Cb -0.13 -2.62 -0.04 0.00 0.01 0.00 0.00 42.46 39.68 1r6y s ILE 8 CO 0.03 0.42 0.14 -0.60 0.00 0.00 0.00 174.94 174.93 1r6y s ARG 9 N 1.38 3.85 0.30 2.79 3.52 -0.31 -0.55 118.95 129.92 1r6y s ARG 9 Ca 0.05 -0.38 0.06 0.00 -0.13 0.00 0.00 55.73 55.33 1r6y s ARG 9 Cb -0.14 -3.51 -0.02 0.00 -1.56 0.00 0.00 34.95 29.71 1r6y s ARG 9 CO -0.01 -0.15 0.36 0.95 -0.81 0.00 0.00 175.30 175.63 1r6y s THR 10 N 1.62 4.32 0.22 4.11 -4.23 -0.16 -0.79 115.64 120.72 1r6y s THR 10 Ca 0.07 -1.14 -0.30 0.00 -1.18 0.00 0.00 61.69 59.14 1r6y s THR 10 Cb -0.15 -3.47 -0.09 0.00 1.34 0.00 0.00 72.50 70.12 1r6y s THR 10 CO 0.08 -0.23 1.26 -0.60 -0.54 0.00 0.00 174.62 174.59 1r6y s ARG 11 N -4.04 4.43 0.63 3.99 3.52 0.02 -4.79 118.95 122.72 1r6y s ARG 11 Ca 0.39 2.01 -0.17 0.00 -0.13 0.00 0.00 55.73 57.83 1r6y s ARG 11 Cb -0.08 -3.19 -0.01 0.00 -1.56 0.00 0.00 34.95 30.11 1r6y s ARG 11 CO 0.29 -0.16 1.20 -2.14 -0.81 0.00 0.00 175.30 173.67 1r6y s PRO 12 N -0.50 2.74 0.00 5.12 0.02 -1.26 -4.52 135.00 136.61 1r6y s PRO 12 Ca 0.54 1.77 0.00 0.00 0.02 0.00 0.00 61.00 63.33 1r6y s PRO 12 Cb -0.36 -1.91 0.00 0.00 0.02 0.00 0.00 34.50 32.26 1r6y s PRO 12 CO 0.40 -1.37 0.00 0.41 -0.33 0.00 0.00 177.00 176.11 1r6y n GLY 13 N 0.38 0.20 3.52 0.52 0.00 -1.26 -4.88 105.19 103.67 1r6y n GLY 13 Ca 0.13 -1.92 -0.42 0.00 0.00 0.00 0.00 46.02 43.81 1r6y n GLY 13 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1r6y s GLN 14 N 0.00 3.22 -0.72 1.61 0.74 -1.26 -4.20 119.66 119.05 1r6y s GLN 14 Ca 0.00 -0.55 0.00 0.00 0.05 0.00 0.00 55.36 54.86 1r6y s GLN 14 Cb 0.00 -4.34 0.00 0.00 1.10 0.00 0.00 33.01 29.77 1r6y s GLN 14 CO 0.00 -2.05 0.00 -2.39 -0.55 0.00 0.00 175.29 170.30 1r6y n HIS 15 N 8.75 -1.47 -0.17 1.67 1.44 -1.26 -4.86 115.22 119.31 1r6y n HIS 15 Ca 0.05 0.00 -0.06 0.00 -2.01 0.00 0.00 57.72 55.70 1r6y n HIS 15 Cb 0.48 -2.14 0.03 0.00 0.12 0.00 0.00 29.99 28.48 1r6y n HIS 15 CO 0.00 0.00 0.00 0.45 -2.81 0.00 0.00 176.34 173.98 1r6y h HIS 16 N 0.00 0.61 -0.44 -1.40 3.86 -1.81 -1.50 115.15 114.47 1r6y h HIS 16 Ca -0.19 0.02 -0.05 0.00 -1.16 0.00 0.00 60.37 58.99 1r6y h HIS 16 Cb 1.06 -0.20 -0.02 0.00 1.06 0.00 0.00 27.41 29.31 1r6y h HIS 16 CO 0.69 0.36 0.08 -0.09 0.86 0.00 0.00 177.93 179.84 1r6y h ARG 17 N 0.65 0.72 -0.47 2.45 2.43 -1.87 -1.73 114.38 116.57 1r6y h ARG 17 Ca 0.20 -0.19 -0.06 0.00 -0.81 0.00 0.00 59.98 59.12 1r6y h ARG 17 Cb -0.02 -0.09 -0.02 0.00 -0.42 0.00 0.00 29.97 29.42 1r6y h ARG 17 CO -0.07 0.74 0.05 0.37 -1.51 0.00 0.00 179.97 179.55 1r6y h GLN 18 N 0.59 0.74 -0.84 0.20 5.75 -1.94 -0.70 115.11 118.91 1r6y h GLN 18 Ca 0.14 -0.17 -0.03 0.00 -0.15 0.00 0.00 58.65 58.44 1r6y h GLN 18 Cb 0.36 -0.10 -0.04 0.00 1.07 0.00 0.00 27.48 28.77 1r6y h GLN 18 CO 0.01 0.72 0.41 0.00 -2.65 0.00 0.00 178.83 177.32 1r6y h ALA 19 N 1.35 1.14 -0.56 3.38 0.00 -0.93 0.54 119.26 124.18 1r6y h ALA 19 Ca 0.15 -0.16 -0.08 0.00 0.00 0.00 0.00 54.91 54.82 1r6y h ALA 19 Cb 0.36 -0.33 -0.02 0.00 0.00 0.00 0.00 17.79 17.80 1r6y h ALA 19 CO 0.01 0.65 0.02 0.28 0.00 0.00 0.00 179.25 180.21 1r6y h VAL 20 N 1.19 1.26 -0.59 0.00 2.07 -0.29 -1.79 116.25 118.11 1r6y h VAL 20 Ca 0.29 -1.09 -0.06 0.00 0.82 0.00 0.00 66.70 66.66 1r6y h VAL 20 Cb 0.10 0.86 -0.03 0.00 -1.52 0.00 0.00 31.29 30.71 1r6y h VAL 20 CO -0.04 0.39 0.11 -0.07 0.02 0.00 0.00 177.57 177.98 1r6y h LEU 21 N 0.86 0.88 -0.81 2.57 3.38 -0.24 -0.85 115.31 121.11 1r6y h LEU 21 Ca 0.16 -0.18 -0.08 0.00 0.09 0.00 0.00 57.88 57.87 1r6y h LEU 21 Cb 0.51 -0.23 -0.02 0.00 0.09 0.00 0.00 40.66 41.00 1r6y h LEU 21 CO 0.02 0.88 0.06 0.44 0.09 0.00 0.00 178.44 179.94 1r6y h ASP 22 N 0.88 0.92 -0.91 -0.43 3.32 0.38 0.37 116.42 120.95 1r6y h ASP 22 Ca 0.18 -0.22 0.02 0.00 0.02 0.00 0.00 57.03 57.04 1r6y h ASP 22 Cb 0.37 -0.24 -0.05 0.00 0.22 0.00 0.00 39.33 39.63 1r6y h ASP 22 CO 0.01 0.94 0.60 1.56 -1.72 0.00 0.00 179.24 180.63 1r6y h GLN 23 N 0.90 1.14 -0.47 3.56 1.08 -0.59 -2.72 115.11 118.02 1r6y h GLN 23 Ca 0.18 -0.07 -0.13 0.00 -1.45 0.00 0.00 58.65 57.18 1r6y h GLN 23 Cb 0.44 -0.26 -0.01 0.00 -0.05 0.00 0.00 27.48 27.60 1r6y h GLN 23 CO 0.01 0.76 -0.21 0.74 -0.95 0.00 0.00 178.83 179.18 1r6y h PHE 24 N 1.18 1.10 -0.84 2.96 0.04 0.26 -2.72 116.94 118.91 1r6y h PHE 24 Ca 0.35 -0.26 0.18 0.00 2.80 0.00 0.00 57.97 61.03 1r6y h PHE 24 Cb -0.06 -0.26 -0.06 0.00 2.20 0.00 0.00 35.95 37.78 1r6y h PHE 24 CO -0.00 1.07 0.56 0.00 -0.60 0.00 0.00 178.31 179.34 1r6y h ALA 25 N 0.92 2.14 -0.05 2.45 0.00 -0.02 -0.51 119.26 124.19 1r6y h ALA 25 Ca 0.11 0.01 -0.13 0.00 0.00 0.00 0.00 54.91 54.90 1r6y h ALA 25 Cb 0.78 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.51 1r6y h ALA 25 CO 0.06 -0.39 -0.56 0.87 0.00 0.00 0.00 179.25 179.23 1r6y h LYS 26 N 0.43 0.16 0.00 0.00 1.57 -1.43 -3.36 116.57 113.95 1r6y h LYS 26 Ca 0.43 -0.10 -0.12 0.00 -1.87 0.00 0.00 60.65 58.99 1r6y h LYS 26 Cb 1.01 0.01 -0.02 0.00 0.08 0.00 0.00 32.23 33.31 1r6y h LYS 26 CO -0.16 0.68 -2.02 -0.89 -0.57 0.00 0.00 179.45 176.49 1r6y n ILE 27 N -3.90 0.44 -0.26 1.86 2.08 -0.81 -4.71 119.36 114.07 1r6y n ILE 27 Ca -0.02 -0.56 -0.04 0.00 0.56 0.00 0.00 62.75 62.69 1r6y n ILE 27 Cb 0.58 -0.15 0.08 0.00 -0.75 0.00 0.00 39.64 39.40 1r6y n ILE 27 CO 0.00 0.00 0.00 0.58 0.56 0.00 0.00 176.55 177.69 1r6y h VAL 28 N 0.00 1.13 -0.93 1.39 2.07 -1.26 -0.25 116.25 118.40 1r6y h VAL 28 Ca -0.17 -0.32 0.04 0.00 0.82 0.00 0.00 66.70 67.07 1r6y h VAL 28 Cb 1.33 0.13 -0.06 0.00 -1.52 0.00 0.00 31.29 31.17 1r6y h VAL 28 CO 0.01 0.17 0.60 -0.65 0.02 0.00 0.00 177.57 177.72 1r6y h PRO 29 N 0.92 1.12 -0.62 1.57 0.11 -1.84 0.18 132.00 133.44 1r6y h PRO 29 Ca 0.28 -0.07 -0.09 0.00 0.11 0.00 0.00 66.00 66.23 1r6y h PRO 29 Cb -0.02 -0.25 -0.02 0.00 0.11 0.00 0.00 31.00 30.81 1r6y h PRO 29 CO -0.09 0.74 0.02 1.15 -0.21 0.00 0.00 178.00 179.61 1r6y h THR 30 N 1.16 1.27 -0.63 -1.15 2.02 -1.70 -2.98 112.91 110.90 1r6y h THR 30 Ca 0.38 -1.14 -0.07 0.00 0.77 0.00 0.00 66.41 66.35 1r6y h THR 30 Cb 0.04 0.77 -0.02 0.00 -1.74 0.00 0.00 68.15 67.19 1r6y h THR 30 CO -0.13 0.42 0.11 0.58 0.37 0.00 0.00 175.52 176.86 1r6y h VAL 31 N 0.98 1.26 0.00 3.16 2.07 0.43 -2.20 116.25 121.96 1r6y h VAL 31 Ca 0.18 -1.01 0.00 0.00 0.82 0.00 0.00 66.70 66.69 1r6y h VAL 31 Cb 0.54 0.70 0.00 0.00 -1.52 0.00 0.00 31.29 31.01 1r6y h VAL 31 CO 0.03 0.37 0.00 -0.07 0.02 0.00 0.00 177.57 177.92 1r6y h LEU 32 N 0.95 0.00 -0.93 2.57 3.38 -0.60 -0.44 115.31 120.23 1r6y h LEU 32 Ca 0.19 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.16 1r6y h LEU 32 Cb 0.43 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.18 1r6y h LEU 32 CO 0.01 0.00 -0.21 0.29 0.09 0.00 0.00 178.44 178.62 1r6y n LYS 33 N -2.90 1.34 -1.96 1.13 5.02 -0.85 -4.81 118.16 115.13 1r6y n LYS 33 Ca -0.01 -0.93 -0.36 0.00 -2.02 0.00 0.00 58.31 54.99 1r6y n LYS 33 Cb 0.16 -1.48 0.04 0.00 -0.02 0.00 0.00 35.03 33.73 1r6y n LYS 33 CO 0.00 0.00 0.00 -1.21 -0.52 0.00 0.00 177.40 175.67 1r6y s GLU 34 N -2.30 2.90 0.23 1.97 2.02 -0.17 -4.92 118.70 118.42 1r6y s GLU 34 Ca 0.27 1.84 -0.30 0.00 0.02 0.00 0.00 54.97 56.80 1r6y s GLU 34 Cb 0.19 -1.92 -0.10 0.00 0.10 0.00 0.00 34.13 32.41 1r6y s GLU 34 CO 0.46 -1.27 1.41 -2.00 0.02 0.00 0.00 175.26 173.88 1r6y s GLU 35 N -3.36 4.30 0.00 1.61 2.12 -1.26 -2.33 118.70 119.77 1r6y s GLU 35 Ca 0.78 2.23 0.00 0.00 0.36 0.00 0.00 54.97 58.33 1r6y s GLU 35 Cb -0.31 -3.14 0.00 0.00 0.26 0.00 0.00 34.13 30.94 1r6y s GLU 35 CO 0.34 -0.38 0.00 0.41 -0.54 0.00 0.00 175.26 175.09 1r6y n GLY 36 N 2.38 1.08 3.58 -1.50 0.00 -1.26 -4.88 105.19 104.58 1r6y n GLY 36 Ca 0.07 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.71 1r6y n GLY 36 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1r6y n HIS 38 N 5.12 0.48 0.00 0.00 8.25 0.14 -4.88 115.22 124.33 1r6y n HIS 38 Ca -0.13 -1.00 0.00 0.00 -0.26 0.00 0.00 57.72 56.33 1r6y n HIS 38 Cb 0.51 -0.25 0.00 0.00 1.12 0.00 0.00 29.99 31.38 1r6y n HIS 38 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 1r6y n GLY 39 N -1.00 3.50 3.07 -1.41 0.00 -1.24 -4.70 105.19 103.41 1r6y n GLY 39 Ca 0.20 -0.32 0.02 0.00 0.00 0.00 0.00 46.02 45.92 1r6y n GLY 39 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 1r6y s TYR 40 N -1.38 -1.28 -0.09 1.61 5.04 -1.23 -1.24 117.35 118.78 1r6y s TYR 40 Ca 0.00 0.31 0.00 0.00 -2.44 0.00 0.00 57.07 54.94 1r6y s TYR 40 Cb 0.00 0.23 0.02 0.00 0.35 0.00 0.00 41.96 42.56 1r6y s TYR 40 CO 0.00 -0.84 -0.07 0.00 -1.34 0.00 0.00 175.55 173.30 1r6y s ALA 41 N 2.10 1.15 -0.27 3.97 0.00 -0.11 -4.97 121.76 123.63 1r6y s ALA 41 Ca 0.16 -0.40 -0.25 0.00 0.00 0.00 0.00 51.96 51.46 1r6y s ALA 41 Cb -0.03 -0.77 0.00 0.00 0.00 0.00 0.00 23.12 22.33 1r6y s ALA 41 CO -0.13 -0.28 0.87 -1.25 0.00 0.00 0.00 175.76 174.97 1r6y s PRO 42 N 1.47 4.10 0.05 0.00 0.04 -1.26 -1.19 135.00 138.21 1r6y s PRO 42 Ca -0.00 0.89 0.06 0.00 0.04 0.00 0.00 61.00 61.99 1r6y s PRO 42 Cb -0.13 -3.68 -0.04 0.00 0.04 0.00 0.00 34.50 30.69 1r6y s PRO 42 CO -0.05 -0.63 -0.13 -1.64 0.04 0.00 0.00 177.00 174.59 1r6y s MET 43 N 3.03 2.18 0.21 4.56 -1.94 0.61 -4.93 119.30 123.02 1r6y s MET 43 Ca 0.36 -0.94 0.09 0.00 -1.71 0.00 0.00 55.69 53.49 1r6y s MET 43 Cb -0.14 -2.29 -0.05 0.00 2.01 0.00 0.00 34.83 34.36 1r6y s MET 43 CO 0.10 0.54 -0.18 0.14 -0.01 0.00 0.00 175.02 175.61 1r6y s VAL 44 N -1.03 1.99 0.27 -6.03 -7.23 -1.26 -0.76 120.40 106.35 1r6y s VAL 44 Ca 0.17 -2.14 -0.30 0.00 -1.81 0.00 0.00 61.98 57.90 1r6y s VAL 44 Cb -0.11 -2.04 -0.13 0.00 0.56 0.00 0.00 36.38 34.66 1r6y s VAL 44 CO 0.08 -0.42 1.30 0.47 -0.31 0.00 0.00 175.10 176.23 1r6y n ASP 45 N -0.16 2.45 -4.41 4.85 8.00 -1.26 -4.98 116.55 121.04 1r6y n ASP 45 Ca -0.09 1.17 -0.43 0.00 0.71 0.00 0.00 54.79 56.14 1r6y n ASP 45 Cb 0.59 -1.41 -0.09 0.00 -0.02 0.00 0.00 41.12 40.19 1r6y n ASP 45 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1r6y n ALA 47 N 5.13 0.90 0.20 0.00 0.00 -1.26 -4.82 120.51 120.66 1r6y n ALA 47 Ca -0.12 0.20 0.02 0.00 0.00 0.00 0.00 53.44 53.55 1r6y n ALA 47 Cb 0.45 -2.52 -0.03 0.00 0.00 0.00 0.00 19.45 17.36 1r6y n ALA 47 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1r6y n ALA 48 N 7.42 2.56 -1.27 0.00 0.00 -1.26 -5.01 120.51 122.95 1r6y n ALA 48 Ca 0.26 -0.12 -0.06 0.00 0.00 0.00 0.00 53.44 53.52 1r6y n ALA 48 Cb 0.29 -0.16 -0.02 0.00 0.00 0.00 0.00 19.45 19.55 1r6y n ALA 48 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1r6y n GLY 49 N 1.14 0.75 3.51 0.00 0.00 -1.26 -5.01 105.19 104.33 1r6y n GLY 49 Ca 0.01 -0.78 -0.30 0.00 0.00 0.00 0.00 46.02 44.95 1r6y n GLY 49 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1r6y s VAL 50 N -2.22 3.04 0.16 1.61 -7.23 -1.26 -5.02 120.40 109.47 1r6y s VAL 50 Ca 0.00 -1.31 0.12 0.00 -1.81 0.00 0.00 61.98 58.98 1r6y s VAL 50 Cb 0.00 -2.37 -0.01 0.00 0.56 0.00 0.00 36.38 34.56 1r6y s VAL 50 CO 0.00 0.18 1.56 0.77 -0.31 0.00 0.00 175.10 177.30 1r6y h SER 51 N 3.94 0.00 1.34 4.85 4.64 -2.06 -2.68 113.55 123.58 1r6y h SER 51 Ca -0.49 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.83 1r6y h SER 51 Cb 1.16 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.25 1r6y h SER 51 CO 0.49 0.62 0.00 2.22 -0.87 0.00 0.00 176.83 179.29 1r6y n PHE 52 N -3.57 0.73 -2.46 4.77 1.16 -1.26 -4.84 117.46 111.98 1r6y n PHE 52 Ca -0.00 0.22 -0.42 0.00 -1.87 0.00 0.00 57.45 55.37 1r6y n PHE 52 Cb 0.67 -0.85 -0.03 0.00 -1.61 0.00 0.00 39.48 37.66 1r6y n PHE 52 CO 0.00 0.00 0.00 -1.14 -1.87 0.00 0.00 176.76 173.75 1r6y s GLN 53 N -3.09 4.46 -0.12 3.97 0.74 -1.01 -5.06 119.66 119.55 1r6y s GLN 53 Ca 0.11 1.72 -0.09 0.00 0.05 0.00 0.00 55.36 57.15 1r6y s GLN 53 Cb 0.14 -3.36 -0.04 0.00 1.10 0.00 0.00 33.01 30.84 1r6y s GLN 53 CO 0.57 -0.21 0.18 -1.12 -0.55 0.00 0.00 175.29 174.16 1r6y s SER 54 N 1.00 6.41 0.13 6.67 0.01 -1.26 -4.96 113.70 121.70 1r6y s SER 54 Ca 0.57 0.49 0.11 0.00 1.31 0.00 0.00 55.95 58.43 1r6y s SER 54 Cb -0.28 -2.10 -0.04 0.00 0.21 0.00 0.00 66.02 63.80 1r6y s SER 54 CO 0.29 0.33 -0.26 -0.04 0.41 0.00 0.00 173.24 173.97 1r6y s MET 55 N -0.67 1.37 -0.41 12.44 -1.94 -1.26 -5.04 119.30 123.79 1r6y s MET 55 Ca 0.15 -1.33 0.04 0.00 -1.71 0.00 0.00 55.69 52.84 1r6y s MET 55 Cb -0.12 -1.84 0.16 0.00 2.01 0.00 0.00 34.83 35.04 1r6y s MET 55 CO 0.04 0.43 0.41 0.00 -0.01 0.00 0.00 175.02 175.90 1r6y s ALA 56 N -1.09 -0.12 0.55 3.03 0.00 -1.26 -5.04 121.76 117.84 1r6y s ALA 56 Ca 0.13 -1.35 0.40 0.00 0.00 0.00 0.00 51.96 51.14 1r6y s ALA 56 Cb -0.10 -2.01 2.14 0.00 0.00 0.00 0.00 23.12 23.15 1r6y s ALA 56 CO 0.06 -2.12 2.28 -1.00 0.00 0.00 0.00 175.76 174.99 1r6y h PRO 57 N 6.33 0.00 -1.35 0.00 0.13 -1.99 -2.14 132.00 132.98 1r6y h PRO 57 Ca 0.11 0.00 -0.71 0.00 -0.87 0.00 0.00 66.00 64.54 1r6y h PRO 57 Cb 1.02 0.00 -0.28 0.00 0.13 0.00 0.00 31.00 31.87 1r6y h PRO 57 CO 0.22 0.01 0.94 -0.25 -0.23 0.00 0.00 178.00 178.68 1r6y n ASP 58 N -3.21 7.64 -3.94 1.44 8.00 -1.26 -4.91 116.55 120.31 1r6y n ASP 58 Ca -0.02 -3.80 -0.15 0.00 0.71 0.00 0.00 54.79 51.53 1r6y n ASP 58 Cb 0.12 -1.01 -0.14 0.00 -0.02 0.00 0.00 41.12 40.07 1r6y n ASP 58 CO 0.00 0.00 0.00 -0.94 -0.39 0.00 0.00 177.20 175.87 1r6y s SER 59 N -1.54 0.48 -0.06 -2.24 1.04 -0.80 -0.99 113.70 109.59 1r6y s SER 59 Ca 0.60 -0.10 0.05 0.00 0.48 0.00 0.00 55.95 56.98 1r6y s SER 59 Cb 0.48 -0.05 -0.01 0.00 0.10 0.00 0.00 66.02 66.55 1r6y s SER 59 CO -0.15 0.03 -0.21 -0.63 0.98 0.00 0.00 173.24 173.25 1r6y s ILE 60 N -0.18 1.79 -0.22 -1.02 1.01 0.29 -4.70 121.20 118.16 1r6y s ILE 60 Ca 0.01 -0.91 -0.04 0.00 0.00 0.00 0.00 60.65 59.71 1r6y s ILE 60 Cb -0.02 -1.53 -0.01 0.00 0.01 0.00 0.00 42.46 40.91 1r6y s ILE 60 CO -0.00 0.50 -0.03 -0.69 0.00 0.00 0.00 174.94 174.72 1r6y s VAL 61 N 0.03 3.44 -0.20 2.92 1.01 0.06 -0.46 120.40 127.21 1r6y s VAL 61 Ca -0.07 -0.48 -0.17 0.00 0.00 0.00 0.00 61.98 61.26 1r6y s VAL 61 Cb -0.14 -2.57 -0.04 0.00 0.00 0.00 0.00 36.38 33.63 1r6y s VAL 61 CO 0.04 0.41 0.47 -0.04 0.00 0.00 0.00 175.10 175.98 1r6y s MET 62 N 1.49 4.19 -0.20 2.72 -1.94 0.08 -0.29 119.30 125.35 1r6y s MET 62 Ca 0.06 0.33 -0.04 0.00 -1.71 0.00 0.00 55.69 54.33 1r6y s MET 62 Cb -0.14 -3.55 -0.02 0.00 2.01 0.00 0.00 34.83 33.14 1r6y s MET 62 CO -0.03 -0.09 -0.04 0.42 -0.01 0.00 0.00 175.02 175.28 1r6y s ILE 63 N 1.46 3.56 0.08 2.53 1.01 -0.33 -1.60 121.20 127.91 1r6y s ILE 63 Ca 0.22 -0.44 0.02 0.00 0.00 0.00 0.00 60.65 60.44 1r6y s ILE 63 Cb -0.15 -2.60 -0.04 0.00 0.01 0.00 0.00 42.46 39.68 1r6y s ILE 63 CO 0.09 0.44 -0.07 -1.61 0.00 0.00 0.00 174.94 173.79 1r6y s GLU 64 N 1.16 0.75 -0.04 2.79 2.02 -0.17 -0.93 118.70 124.28 1r6y s GLU 64 Ca 0.02 -1.18 0.01 0.00 0.02 0.00 0.00 54.97 53.84 1r6y s GLU 64 Cb -0.15 -0.22 0.02 0.00 0.10 0.00 0.00 34.13 33.88 1r6y s GLU 64 CO -0.00 -0.00 -0.04 -0.65 0.02 0.00 0.00 175.26 174.58 1r6y s GLN 65 N -3.25 0.78 0.00 1.61 -0.21 -0.37 -1.32 119.66 116.90 1r6y s GLN 65 Ca 0.06 -0.11 0.02 0.00 0.02 0.00 0.00 55.36 55.36 1r6y s GLN 65 Cb 0.01 -0.79 -0.01 0.00 1.00 0.00 0.00 33.01 33.23 1r6y s GLN 65 CO -0.04 -0.06 -0.08 -1.58 -2.12 0.00 0.00 175.29 171.42 1r6y s TRP 66 N 0.82 0.67 0.36 0.91 0.52 -0.45 -0.68 118.94 121.08 1r6y s TRP 66 Ca -0.11 -0.17 0.10 0.00 0.02 0.00 0.00 56.10 55.94 1r6y s TRP 66 Cb -0.14 -0.42 0.67 0.00 -1.15 0.00 0.00 33.47 32.43 1r6y s TRP 66 CO 0.00 -0.02 1.81 0.93 0.02 0.00 0.00 176.95 179.70 1r6y h GLU 67 N 5.75 0.11 -3.24 4.98 5.08 -1.42 -1.48 114.58 124.36 1r6y h GLU 67 Ca -0.30 -0.04 0.00 0.00 -1.00 0.00 0.00 59.36 58.02 1r6y h GLU 67 Cb 1.19 -0.01 -0.05 0.00 0.50 0.00 0.00 28.75 30.37 1r6y h GLU 67 CO 0.49 0.43 0.12 -1.54 -1.00 0.00 0.00 179.01 177.51 1r6y s SER 68 N -6.91 -0.11 0.35 1.42 1.04 -1.26 -4.12 113.70 104.11 1r6y s SER 68 Ca -0.04 -0.83 0.02 0.00 0.48 0.00 0.00 55.95 55.59 1r6y s SER 68 Cb 0.14 0.71 0.64 0.00 0.10 0.00 0.00 66.02 67.60 1r6y s SER 68 CO 0.74 -1.34 2.01 -0.29 0.98 0.00 0.00 173.24 175.34 1r6y h ILE 69 N 2.08 1.16 -0.82 -1.02 6.09 -2.00 -2.49 117.51 120.51 1r6y h ILE 69 Ca -0.23 -0.30 -0.04 0.00 -1.37 0.00 0.00 64.86 62.92 1r6y h ILE 69 Cb 1.25 0.23 -0.04 0.00 0.47 0.00 0.00 36.82 38.73 1r6y h ILE 69 CO 0.30 0.16 0.36 0.00 -3.07 0.00 0.00 178.15 175.90 1r6y h ALA 70 N 1.60 1.06 -0.42 0.18 0.00 -1.99 0.20 119.26 119.89 1r6y h ALA 70 Ca 0.23 -0.18 -0.13 0.00 0.00 0.00 0.00 54.91 54.83 1r6y h ALA 70 Cb -0.10 -0.32 -0.01 0.00 0.00 0.00 0.00 17.79 17.36 1r6y h ALA 70 CO -0.05 0.65 -0.25 0.45 0.00 0.00 0.00 179.25 180.05 1r6y h HIS 71 N 1.18 1.06 -0.45 0.00 3.86 -1.80 -1.92 115.15 117.08 1r6y h HIS 71 Ca 0.28 -0.28 0.01 0.00 -1.16 0.00 0.00 60.37 59.22 1r6y h HIS 71 Cb 0.16 -0.24 -0.02 0.00 1.06 0.00 0.00 27.41 28.37 1r6y h HIS 71 CO 0.02 1.08 0.29 1.25 0.86 0.00 0.00 177.93 181.43 1r6y h LEU 72 N 0.74 0.50 -1.07 2.43 5.85 -1.27 -1.44 115.31 121.05 1r6y h LEU 72 Ca 0.09 -0.01 -0.03 0.00 0.84 0.00 0.00 57.88 58.76 1r6y h LEU 72 Cb 0.83 -0.12 -0.03 0.00 0.37 0.00 0.00 40.66 41.71 1r6y h LEU 72 CO 0.07 0.36 0.25 -0.33 -0.34 0.00 0.00 178.44 178.45 1r6y h GLU 73 N 0.59 0.90 -0.57 1.25 5.08 -0.46 -2.68 114.58 118.70 1r6y h GLU 73 Ca 0.17 -0.14 -0.10 0.00 -1.00 0.00 0.00 59.36 58.28 1r6y h GLU 73 Cb -0.05 -0.16 -0.02 0.00 0.50 0.00 0.00 28.75 29.02 1r6y h GLU 73 CO -0.05 0.74 -0.05 0.00 -1.00 0.00 0.00 179.01 178.65 1r6y h ALA 74 N 1.38 0.78 -0.91 3.43 0.00 -1.22 -2.66 119.26 120.06 1r6y h ALA 74 Ca 0.21 -0.33 0.13 0.00 0.00 0.00 0.00 54.91 54.92 1r6y h ALA 74 Cb 0.17 -0.21 -0.09 0.00 0.00 0.00 0.00 17.79 17.67 1r6y h ALA 74 CO -0.02 0.65 0.53 1.25 0.00 0.00 0.00 179.25 181.67 1r6y h HIS 75 N 0.93 0.95 0.00 0.00 -0.00 -0.99 -1.61 115.15 114.44 1r6y h HIS 75 Ca 0.16 0.03 -0.04 0.00 -0.00 0.00 0.00 60.37 60.52 1r6y h HIS 75 Cb 0.61 -0.29 -0.01 0.00 -0.00 0.00 0.00 27.41 27.73 1r6y h HIS 75 CO 0.04 0.32 -0.17 -0.07 -0.00 0.00 0.00 177.93 178.05 1r6y h LEU 76 N 0.81 0.00 -1.34 0.26 3.38 -1.15 -2.42 115.31 114.85 1r6y h LEU 76 Ca 0.47 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.44 1r6y h LEU 76 Cb 0.54 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.29 1r6y h LEU 76 CO -0.30 0.17 0.00 0.00 0.09 0.00 0.00 178.44 178.40 1r6y n GLN 77 N -3.26 1.88 -1.72 1.13 1.13 -0.62 -4.59 117.38 111.33 1r6y n GLN 77 Ca 0.01 -1.33 -0.31 0.00 -1.94 0.00 0.00 57.00 53.43 1r6y n GLN 77 Cb 0.45 -1.42 0.03 0.00 0.11 0.00 0.00 30.24 29.41 1r6y n GLN 77 CO 0.00 0.00 0.00 0.95 -1.44 0.00 0.00 177.06 176.57 1r6y s THR 78 N -1.75 4.33 0.17 5.09 -4.23 -0.91 -4.87 115.64 113.47 1r6y s THR 78 Ca 0.33 0.76 -0.09 0.00 -1.18 0.00 0.00 61.69 61.51 1r6y s THR 78 Cb 0.18 -3.62 0.01 0.00 1.34 0.00 0.00 72.50 70.41 1r6y s THR 78 CO 0.27 -0.99 1.56 1.55 -0.54 0.00 0.00 174.62 176.47 1r6y h PRO 79 N -0.53 0.96 -0.31 3.99 0.13 -1.93 -2.01 132.00 132.29 1r6y h PRO 79 Ca -0.44 -0.41 0.01 0.00 -0.87 0.00 0.00 66.00 64.29 1r6y h PRO 79 Cb 1.20 -0.03 -0.02 0.00 0.13 0.00 0.00 31.00 32.29 1r6y h PRO 79 CO 0.59 1.08 0.20 1.12 -0.23 0.00 0.00 178.00 180.76 1r6y h HIS 80 N 0.82 0.34 -0.14 1.56 2.07 -1.94 -1.42 115.15 116.44 1r6y h HIS 80 Ca 0.10 0.01 -0.22 0.00 -2.85 0.00 0.00 60.37 57.41 1r6y h HIS 80 Cb 0.80 -0.11 0.01 0.00 2.57 0.00 0.00 27.41 30.67 1r6y h HIS 80 CO 0.05 0.21 -0.77 0.52 -3.07 0.00 0.00 177.93 174.87 1r6y h MET 81 N 0.36 0.74 -0.27 5.12 2.86 -1.66 0.17 114.93 122.25 1r6y h MET 81 Ca 0.12 -0.60 -0.10 0.00 -2.06 0.00 0.00 59.70 57.06 1r6y h MET 81 Cb 0.03 0.13 -0.01 0.00 0.06 0.00 0.00 31.60 31.80 1r6y h MET 81 CO -0.03 1.21 -0.25 0.87 1.06 0.00 0.00 176.91 179.78 1r6y h LYS 82 N 0.50 0.52 -0.34 1.72 1.57 -1.42 0.17 116.57 119.29 1r6y h LYS 82 Ca -0.05 -0.20 -0.07 0.00 -1.87 0.00 0.00 60.65 58.46 1r6y h LYS 82 Cb 1.39 -0.03 -0.01 0.00 0.08 0.00 0.00 32.23 33.66 1r6y h LYS 82 CO 0.16 0.73 -0.08 0.00 -0.57 0.00 0.00 179.45 179.69 1r6y h ALA 83 N 1.27 0.47 -0.35 3.86 0.00 -0.96 -1.93 119.26 121.62 1r6y h ALA 83 Ca 0.07 -0.29 0.06 0.00 0.00 0.00 0.00 54.91 54.74 1r6y h ALA 83 Cb 0.68 -0.12 -0.05 0.00 0.00 0.00 0.00 17.79 18.30 1r6y h ALA 83 CO 0.05 0.31 0.05 -0.92 0.00 0.00 0.00 179.25 178.74 1r6y h TYR 84 N 0.45 0.07 -0.36 0.00 3.20 -0.36 -0.63 116.97 119.33 1r6y h TYR 84 Ca 0.09 0.02 -0.01 0.00 3.14 0.00 0.00 58.73 61.97 1r6y h TYR 84 Cb 0.58 0.02 -0.02 0.00 1.54 0.00 0.00 36.73 38.85 1r6y h TYR 84 CO 0.05 -0.01 0.20 0.77 -1.64 0.00 0.00 178.16 177.53 1r6y h SER 85 N 0.16 0.45 -0.50 -2.11 0.02 -0.47 -1.17 113.55 109.92 1r6y h SER 85 Ca 0.17 -0.08 0.01 0.00 -0.84 0.00 0.00 61.79 61.05 1r6y h SER 85 Cb 0.21 -0.11 -0.03 0.00 0.14 0.00 0.00 62.40 62.61 1r6y h SER 85 CO -0.24 0.40 0.32 -0.08 -1.14 0.00 0.00 176.83 176.09 1r6y h GLU 86 N 0.46 0.64 0.00 3.45 4.57 -1.22 -2.72 114.58 119.75 1r6y h GLU 86 Ca 0.13 -0.04 0.00 0.00 -1.18 0.00 0.00 59.36 58.27 1r6y h GLU 86 Cb 0.05 -0.14 0.00 0.00 -0.16 0.00 0.00 28.75 28.50 1r6y h GLU 86 CO -0.02 0.42 0.00 0.00 -1.18 0.00 0.00 179.01 178.23 1r6y h ALA 87 N 1.20 1.00 -0.23 2.92 0.00 -0.19 -3.13 119.26 120.83 1r6y h ALA 87 Ca 0.19 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.10 1r6y h ALA 87 Cb -0.05 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.74 1r6y h ALA 87 CO -0.06 0.00 0.00 1.33 0.00 0.00 0.00 179.25 180.52 1r6y n VAL 88 N -2.60 1.01 0.27 0.00 0.24 -0.53 -4.67 118.33 112.04 1r6y n VAL 88 Ca 0.01 -1.01 0.11 0.00 -2.04 0.00 0.00 64.34 61.41 1r6y n VAL 88 Cb 0.24 0.49 0.73 0.00 -1.47 0.00 0.00 33.84 33.83 1r6y n VAL 88 CO 0.00 0.00 0.00 0.07 -2.14 0.00 0.00 176.83 174.76 1r6y h LYS 89 N 1.33 0.00 -0.04 7.34 2.10 -1.45 0.25 116.57 126.11 1r6y h LYS 89 Ca 0.00 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.65 1r6y h LYS 89 Cb 0.66 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.99 1r6y h LYS 89 CO 0.00 0.08 0.00 0.41 -2.00 0.00 0.00 179.45 177.94 1r6y n GLY 90 N -1.06 0.05 0.00 0.07 0.00 -1.26 -4.35 105.19 98.63 1r6y n GLY 90 Ca -0.02 -0.44 0.03 0.00 0.00 0.00 0.00 46.02 45.59 1r6y n GLY 90 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1r6y n ASP 91 N 0.20 1.72 -4.63 1.61 8.00 0.84 -4.90 116.55 119.39 1r6y n ASP 91 Ca 0.19 -0.36 -0.34 0.00 0.71 0.00 0.00 54.79 54.98 1r6y n ASP 91 Cb 0.35 1.15 -0.10 0.00 -0.02 0.00 0.00 41.12 42.50 1r6y n ASP 91 CO 0.00 0.00 0.00 -0.69 -0.39 0.00 0.00 177.20 176.12 1r6y s VAL 92 N -2.05 4.08 -0.21 2.53 1.01 -1.00 -0.80 120.40 123.96 1r6y s VAL 92 Ca 0.00 -0.33 0.06 0.00 0.00 0.00 0.00 61.98 61.71 1r6y s VAL 92 Cb 0.05 -2.71 -0.17 0.00 0.00 0.00 0.00 36.38 33.55 1r6y s VAL 92 CO 0.29 0.59 -0.12 0.18 0.00 0.00 0.00 175.10 176.04 1r6y n LEU 93 N 2.33 2.09 -3.76 3.92 4.77 0.03 -4.85 117.00 121.53 1r6y n LEU 93 Ca -0.18 -0.08 -0.04 0.00 -0.03 0.00 0.00 56.01 55.67 1r6y n LEU 93 Cb 0.53 -0.42 -0.02 0.00 -2.33 0.00 0.00 43.42 41.19 1r6y n LEU 93 CO 0.28 0.75 0.67 -1.83 -1.33 0.00 0.00 177.39 175.93 1r6y s GLU 94 N -2.44 1.29 -0.07 3.23 -1.05 -1.17 -5.03 118.70 113.46 1r6y s GLU 94 Ca -0.24 -0.70 -0.03 0.00 -0.15 0.00 0.00 54.97 53.85 1r6y s GLU 94 Cb 0.07 0.45 0.04 0.00 -0.44 0.00 0.00 34.13 34.25 1r6y s GLU 94 CO 0.58 -0.59 0.14 1.41 0.95 0.00 0.00 175.26 177.75 1r6y s MET 95 N -3.40 0.05 -0.36 -4.83 -2.45 -1.26 -1.16 119.30 105.89 1r6y s MET 95 Ca 0.12 0.43 -0.08 0.00 -1.25 0.00 0.00 55.69 54.91 1r6y s MET 95 Cb -0.02 -0.24 0.04 0.00 1.25 0.00 0.00 34.83 35.86 1r6y s MET 95 CO 0.02 -0.23 0.15 1.21 1.05 0.00 0.00 175.02 177.22 1r6y s ASN 96 N 1.65 5.49 -0.43 1.11 3.84 -0.02 -4.93 114.94 121.65 1r6y s ASN 96 Ca -0.04 -1.10 -0.16 0.00 0.21 0.00 0.00 52.86 51.77 1r6y s ASN 96 Cb -0.12 -1.93 0.03 0.00 -0.55 0.00 0.00 41.25 38.68 1r6y s ASN 96 CO -0.05 -0.36 0.37 -0.63 -2.79 0.00 0.00 177.10 173.63 1r6y s ILE 97 N 1.46 5.20 0.11 -5.21 1.01 -1.26 -0.63 121.20 121.87 1r6y s ILE 97 Ca -0.00 -0.68 -0.08 0.00 0.00 0.00 0.00 60.65 59.89 1r6y s ILE 97 Cb -0.19 -4.02 -0.06 0.00 0.01 0.00 0.00 42.46 38.20 1r6y s ILE 97 CO 0.04 -0.42 0.39 -0.13 0.00 0.00 0.00 174.94 174.83 1r6y s ARG 98 N 1.81 3.70 -0.13 2.79 0.52 -0.24 -4.99 118.95 122.42 1r6y s ARG 98 Ca 0.07 0.08 -0.00 0.00 -0.52 0.00 0.00 55.73 55.35 1r6y s ARG 98 Cb -0.20 -2.93 0.03 0.00 0.52 0.00 0.00 34.95 32.37 1r6y s ARG 98 CO 0.10 0.52 -0.08 0.42 0.02 0.00 0.00 175.30 176.28 1r6y s ILE 99 N -1.51 1.13 0.19 1.52 1.01 -1.26 -0.23 121.20 122.05 1r6y s ILE 99 Ca 0.36 -0.41 0.08 0.00 0.00 0.00 0.00 60.65 60.68 1r6y s ILE 99 Cb -0.13 -1.16 -0.04 0.00 0.01 0.00 0.00 42.46 41.14 1r6y s ILE 99 CO 0.20 0.34 -0.15 -0.76 0.00 0.00 0.00 174.94 174.57 1r6y s LEU 100 N 1.66 2.52 0.23 2.97 1.43 0.14 -4.96 118.68 122.67 1r6y s LEU 100 Ca 0.04 -0.96 0.00 0.00 -1.03 0.00 0.00 54.13 52.18 1r6y s LEU 100 Cb -0.13 -0.68 -0.05 0.00 0.03 0.00 0.00 46.19 45.36 1r6y s LEU 100 CO -0.08 -0.14 0.11 0.00 0.23 0.00 0.00 176.35 176.46 1r6y s GLN 101 N -3.36 1.32 0.18 1.70 -2.07 -1.26 -1.56 119.66 114.60 1r6y s GLN 101 Ca 0.19 -1.70 -0.33 0.00 -1.82 0.00 0.00 55.36 51.70 1r6y s GLN 101 Cb -0.02 -0.02 -0.13 0.00 -1.09 0.00 0.00 33.01 31.75 1r6y s GLN 101 CO 0.06 -0.34 1.63 -2.30 -1.32 0.00 0.00 175.29 173.02 1r6y n PRO 102 N -0.38 2.38 0.00 9.60 -0.02 -1.26 -5.04 135.00 140.27 1r6y n PRO 102 Ca 0.01 0.86 0.10 0.00 -2.02 0.00 0.00 63.50 62.45 1r6y n PRO 102 Cb 0.66 -2.65 0.09 0.00 -0.02 0.00 0.00 33.50 31.57 1r6y n PRO 102 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89