#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1qbs s GLN 2 N 0.00 3.82 -0.23 0.54 0.74 -1.26 -5.07 119.66 118.20 1qbs s GLN 2 Ca 0.00 0.05 0.00 0.00 0.05 0.00 0.00 55.36 55.46 1qbs s GLN 2 Cb 0.00 -3.27 0.03 0.00 1.10 0.00 0.00 33.01 30.87 1qbs s GLN 2 CO 0.00 0.59 -0.11 0.08 -0.55 0.00 0.00 175.29 175.29 1qbs s VAL 3 N -0.56 2.50 0.86 1.34 1.01 -1.26 -5.10 120.40 119.19 1qbs s VAL 3 Ca 0.17 -1.10 -0.13 0.00 0.00 0.00 0.00 61.98 60.92 1qbs s VAL 3 Cb -0.13 -2.24 0.13 0.00 0.00 0.00 0.00 36.38 34.13 1qbs s VAL 3 CO 0.06 0.27 1.23 0.42 0.00 0.00 0.00 175.10 177.07 1qbs s THR 4 N 1.28 2.01 -0.26 3.92 -4.23 -1.26 -4.98 115.64 112.11 1qbs s THR 4 Ca 0.00 -0.01 0.10 0.00 -1.18 0.00 0.00 61.69 60.60 1qbs s THR 4 Cb -0.16 -3.00 0.47 0.00 1.34 0.00 0.00 72.50 71.16 1qbs s THR 4 CO -0.07 0.00 1.38 0.18 -0.54 0.00 0.00 174.62 175.56 1qbs n LEU 5 N -3.47 3.61 0.23 4.79 4.77 -1.26 -4.45 117.00 121.21 1qbs n LEU 5 Ca 0.11 -3.79 0.12 0.00 -0.03 0.00 0.00 56.01 52.41 1qbs n LEU 5 Cb 0.60 -0.59 0.38 0.00 -2.33 0.00 0.00 43.42 41.48 1qbs n LEU 5 CO 0.53 1.29 0.82 -0.50 -1.33 0.00 0.00 177.39 178.19 1qbs h TRP 6 N 1.00 0.00 -3.61 -1.77 4.06 -2.05 -3.44 115.95 110.13 1qbs h TRP 6 Ca 0.14 0.00 -0.36 0.00 2.06 0.00 0.00 58.89 60.73 1qbs h TRP 6 Cb 1.42 0.00 -0.17 0.00 -1.00 0.00 0.00 29.16 29.41 1qbs h TRP 6 CO 0.91 0.13 -0.74 1.14 -3.56 0.00 0.00 178.44 176.32 1qbs s GLN 7 N -3.43 0.95 0.33 0.49 -2.07 -1.26 -5.11 119.66 109.56 1qbs s GLN 7 Ca 0.03 -1.23 -0.29 0.00 -1.82 0.00 0.00 55.36 52.05 1qbs s GLN 7 Cb 0.08 -0.70 -0.11 0.00 -1.09 0.00 0.00 33.01 31.19 1qbs s GLN 7 CO 0.63 0.12 1.55 0.54 -1.32 0.00 0.00 175.29 176.81 1qbs n ARG 8 N 0.43 2.70 -2.77 9.60 1.74 -1.26 -4.87 116.66 122.24 1qbs n ARG 8 Ca -0.15 0.96 -0.43 0.00 -0.77 0.00 0.00 57.85 57.46 1qbs n ARG 8 Cb 0.58 -2.72 -0.03 0.00 -1.02 0.00 0.00 32.46 29.27 1qbs n ARG 8 CO 0.00 0.00 0.00 -1.25 -1.52 0.00 0.00 177.63 174.86 1qbs s PRO 9 N -1.21 3.38 -0.06 5.56 0.04 -1.26 -4.97 135.00 136.47 1qbs s PRO 9 Ca 0.59 -1.11 -0.02 0.00 0.04 0.00 0.00 61.00 60.51 1qbs s PRO 9 Cb -0.48 -4.68 -0.04 0.00 0.04 0.00 0.00 34.50 29.34 1qbs s PRO 9 CO 0.55 -1.94 0.04 -0.51 0.04 0.00 0.00 177.00 175.19 1qbs s LEU 10 N 4.06 3.76 0.08 -3.56 1.02 -1.26 -0.71 118.68 122.08 1qbs s LEU 10 Ca 0.32 0.17 0.03 0.00 0.02 0.00 0.00 54.13 54.68 1qbs s LEU 10 Cb -0.08 -1.99 -0.03 0.00 0.02 0.00 0.00 46.19 44.11 1qbs s LEU 10 CO 0.00 0.35 -0.09 0.54 0.02 0.00 0.00 176.35 177.17 1qbs s VAL 11 N -1.00 0.80 -0.01 -1.59 0.11 -0.15 -4.94 120.40 113.63 1qbs s VAL 11 Ca 0.17 -1.53 -0.22 0.00 -2.93 0.00 0.00 61.98 57.47 1qbs s VAL 11 Cb -0.12 -1.20 -0.05 0.00 -1.53 0.00 0.00 36.38 33.48 1qbs s VAL 11 CO 0.06 -0.55 0.65 -0.89 -3.33 0.00 0.00 175.10 171.05 1qbs s THR 12 N -2.30 4.91 0.18 5.04 2.01 -1.26 -0.51 115.64 123.70 1qbs s THR 12 Ca 0.02 1.36 0.10 0.00 0.31 0.00 0.00 61.69 63.49 1qbs s THR 12 Cb -0.04 -3.99 -0.04 0.00 0.01 0.00 0.00 72.50 68.44 1qbs s THR 12 CO -0.01 0.37 -0.22 0.27 -0.69 0.00 0.00 174.62 174.34 1qbs s ILE 13 N 0.07 2.16 -0.12 1.82 -4.36 0.13 -4.50 121.20 116.41 1qbs s ILE 13 Ca 0.34 -1.96 0.02 0.00 -0.26 0.00 0.00 60.65 58.79 1qbs s ILE 13 Cb -0.19 -2.01 -0.01 0.00 1.25 0.00 0.00 42.46 41.51 1qbs s ILE 13 CO 0.18 -0.16 -0.19 -0.75 0.24 0.00 0.00 174.94 174.26 1qbs s LYS 14 N -2.64 3.21 -0.02 0.37 2.20 -0.12 -1.33 119.74 121.40 1qbs s LYS 14 Ca 0.18 -0.79 0.00 0.00 -0.36 0.00 0.00 55.97 55.01 1qbs s LYS 14 Cb -0.07 -2.47 0.02 0.00 -1.51 0.00 0.00 37.83 33.80 1qbs s LYS 14 CO 0.08 0.18 0.02 0.42 -0.36 0.00 0.00 175.35 175.70 1qbs s ILE 15 N 0.37 -0.01 -1.44 5.43 1.09 -0.79 -1.51 121.20 124.34 1qbs s ILE 15 Ca -0.15 0.14 -0.02 0.00 -1.10 0.00 0.00 60.65 59.52 1qbs s ILE 15 Cb -0.17 -0.09 0.01 0.00 -1.06 0.00 0.00 42.46 41.15 1qbs s ILE 15 CO 0.07 0.07 0.19 0.61 -0.10 0.00 0.00 174.94 175.78 1qbs n GLY 16 N 3.87 -0.50 1.95 6.18 0.00 -1.26 -0.99 105.19 114.44 1qbs n GLY 16 Ca -0.23 0.04 0.00 0.00 0.00 0.00 0.00 46.02 45.82 1qbs n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1qbs n GLY 17 N -1.08 2.02 3.60 -0.02 0.00 -1.26 -5.01 105.19 103.44 1qbs n GLY 17 Ca -0.16 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.56 1qbs n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1qbs s GLN 18 N -0.37 2.30 -0.19 1.61 -0.21 -0.16 -5.10 119.66 117.54 1qbs s GLN 18 Ca 0.00 -0.92 -0.08 0.00 0.02 0.00 0.00 55.36 54.38 1qbs s GLN 18 Cb 0.00 -2.39 -0.04 0.00 1.00 0.00 0.00 33.01 31.58 1qbs s GLN 18 CO 0.00 0.54 0.07 -0.51 -2.12 0.00 0.00 175.29 173.26 1qbs s LEU 19 N -2.04 3.79 0.21 2.90 1.02 -1.26 -1.89 118.68 121.41 1qbs s LEU 19 Ca 0.21 0.05 0.06 0.00 0.02 0.00 0.00 54.13 54.47 1qbs s LEU 19 Cb -0.11 -1.97 -0.05 0.00 0.02 0.00 0.00 46.19 44.08 1qbs s LEU 19 CO 0.13 0.14 -0.09 -0.54 0.02 0.00 0.00 176.35 176.01 1qbs s LYS 20 N 0.55 1.31 -0.01 1.70 3.01 -0.44 -5.00 119.74 120.86 1qbs s LYS 20 Ca 0.03 -1.61 -0.01 0.00 -1.01 0.00 0.00 55.97 53.38 1qbs s LYS 20 Cb -0.13 -0.92 -0.04 0.00 -1.01 0.00 0.00 37.83 35.73 1qbs s LYS 20 CO 0.01 0.08 0.08 -1.21 0.51 0.00 0.00 175.35 174.82 1qbs s GLU 21 N -3.72 3.08 0.03 1.68 2.02 -1.26 0.18 118.70 120.71 1qbs s GLU 21 Ca 0.23 -0.47 -0.02 0.00 0.02 0.00 0.00 54.97 54.73 1qbs s GLU 21 Cb 0.02 -2.87 -0.02 0.00 0.10 0.00 0.00 34.13 31.36 1qbs s GLU 21 CO 0.07 0.66 0.02 0.00 0.02 0.00 0.00 175.26 176.02 1qbs s ALA 22 N -1.18 0.15 -0.12 5.21 0.00 0.34 -4.57 121.76 121.60 1qbs s ALA 22 Ca 0.22 -0.74 -0.17 0.00 0.00 0.00 0.00 51.96 51.26 1qbs s ALA 22 Cb -0.12 0.22 -0.04 0.00 0.00 0.00 0.00 23.12 23.18 1qbs s ALA 22 CO 0.13 -0.28 0.45 -1.17 0.00 0.00 0.00 175.76 174.89 1qbs s LEU 23 N -2.12 4.28 -0.27 0.00 0.20 0.40 -0.97 118.68 120.20 1qbs s LEU 23 Ca -0.05 0.77 -0.29 0.00 0.69 0.00 0.00 54.13 55.25 1qbs s LEU 23 Cb -0.02 -2.65 0.01 0.00 -0.43 0.00 0.00 46.19 43.11 1qbs s LEU 23 CO -0.05 0.02 1.08 -0.76 -0.29 0.00 0.00 176.35 176.36 1qbs s LEU 24 N 0.57 4.02 -0.31 -0.68 1.43 0.11 -0.43 118.68 123.38 1qbs s LEU 24 Ca 0.25 1.24 0.00 0.00 -1.03 0.00 0.00 54.13 54.58 1qbs s LEU 24 Cb -0.15 -3.54 0.10 0.00 0.03 0.00 0.00 46.19 42.63 1qbs s LEU 24 CO 0.09 -0.79 0.09 -0.62 0.23 0.00 0.00 176.35 175.35 1qbs s ASP 25 N 1.54 4.15 0.17 2.29 -1.08 0.84 -4.83 116.67 119.75 1qbs s ASP 25 Ca 0.46 -1.72 0.20 0.00 -0.52 0.00 0.00 52.55 50.97 1qbs s ASP 25 Cb -0.14 -1.00 0.84 0.00 -1.46 0.00 0.00 42.92 41.17 1qbs s ASP 25 CO 0.12 -0.41 1.61 0.35 0.52 0.00 0.00 175.17 177.36 1qbs n THR 26 N 4.74 0.92 1.22 1.71 -2.24 -1.26 -2.11 114.28 117.27 1qbs n THR 26 Ca -0.01 0.26 0.13 0.00 -2.27 0.00 0.00 64.05 62.16 1qbs n THR 26 Cb 0.42 -1.14 0.37 0.00 -2.10 0.00 0.00 70.33 67.88 1qbs n THR 26 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1qbs n GLY 27 N -0.10 -0.68 3.79 3.38 0.00 -1.26 -4.84 105.19 105.49 1qbs n GLY 27 Ca 0.02 -0.40 -0.36 0.00 0.00 0.00 0.00 46.02 45.29 1qbs n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1qbs s ALA 28 N -2.55 3.74 0.14 4.61 0.00 -0.90 -4.97 121.76 121.84 1qbs s ALA 28 Ca 0.23 -0.59 0.08 0.00 0.00 0.00 0.00 51.96 51.68 1qbs s ALA 28 Cb 0.19 -2.15 -0.12 0.00 0.00 0.00 0.00 23.12 21.04 1qbs s ALA 28 CO 0.54 0.35 1.33 -0.44 0.00 0.00 0.00 175.76 177.54 1qbs h ASP 29 N 5.87 0.00 -1.54 0.00 3.32 -1.88 -0.52 116.42 121.66 1qbs h ASP 29 Ca -0.47 0.00 -0.63 0.00 0.02 0.00 0.00 57.03 55.95 1qbs h ASP 29 Cb 1.19 0.00 -0.13 0.00 0.22 0.00 0.00 39.33 40.61 1qbs h ASP 29 CO 0.68 0.93 -0.59 -1.81 -1.72 0.00 0.00 179.24 176.73 1qbs s ASP 30 N -6.73 3.87 -0.09 6.45 1.01 -1.26 -1.81 116.67 118.12 1qbs s ASP 30 Ca 0.01 -1.41 -0.11 0.00 0.71 0.00 0.00 52.55 51.75 1qbs s ASP 30 Cb 0.10 -0.27 -0.05 0.00 1.01 0.00 0.00 42.92 43.71 1qbs s ASP 30 CO 0.81 -0.51 0.26 -0.89 0.21 0.00 0.00 175.17 175.06 1qbs s THR 31 N -2.75 5.30 -0.04 -1.27 2.01 -1.26 -3.34 115.64 114.29 1qbs s THR 31 Ca 0.31 0.50 -0.01 0.00 0.31 0.00 0.00 61.69 62.79 1qbs s THR 31 Cb 0.09 -3.56 0.03 0.00 0.01 0.00 0.00 72.50 69.07 1qbs s THR 31 CO 0.16 0.54 0.08 0.54 -0.69 0.00 0.00 174.62 175.25 1qbs s VAL 32 N -0.63 -0.09 0.09 3.82 0.11 -0.48 -2.31 120.40 120.90 1qbs s VAL 32 Ca 0.18 0.27 0.07 0.00 -2.93 0.00 0.00 61.98 59.57 1qbs s VAL 32 Cb -0.14 -0.15 -0.04 0.00 -1.53 0.00 0.00 36.38 34.52 1qbs s VAL 32 CO 0.07 0.11 -0.11 -0.76 -3.33 0.00 0.00 175.10 171.09 1qbs s LEU 33 N 1.48 3.01 1.03 2.54 1.43 -0.23 -0.46 118.68 127.48 1qbs s LEU 33 Ca -0.05 -0.37 -0.12 0.00 -1.03 0.00 0.00 54.13 52.56 1qbs s LEU 33 Cb -0.12 -1.80 0.21 0.00 0.03 0.00 0.00 46.19 44.50 1qbs s LEU 33 CO -0.04 0.19 1.07 -0.70 0.23 0.00 0.00 176.35 177.11 1qbs s GLU 34 N -2.07 0.15 0.16 1.70 2.56 -1.26 -1.92 118.70 118.02 1qbs s GLU 34 Ca 0.20 0.73 -0.34 0.00 0.00 0.00 0.00 54.97 55.56 1qbs s GLU 34 Cb -0.11 -1.69 -0.14 0.00 2.00 0.00 0.00 34.13 34.19 1qbs s GLU 34 CO 0.12 -2.98 1.47 -1.91 -0.56 0.00 0.00 175.26 171.40 1qbs n GLU 35 N -4.38 1.86 -3.58 4.30 4.07 -1.11 -4.46 120.64 117.34 1qbs n GLU 35 Ca 0.05 0.67 -0.09 0.00 -0.06 0.00 0.00 57.16 57.72 1qbs n GLU 35 Cb 0.56 -2.37 -0.02 0.00 -0.06 0.00 0.00 31.44 29.55 1qbs n GLU 35 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 1qbs s MET 36 N 0.45 1.35 -0.44 5.31 0.23 -1.26 -5.01 119.30 119.93 1qbs s MET 36 Ca 0.77 -0.60 -0.29 0.00 -1.03 0.00 0.00 55.69 54.54 1qbs s MET 36 Cb -0.74 0.55 0.01 0.00 -1.53 0.00 0.00 34.83 33.12 1qbs s MET 36 CO 0.43 -0.60 1.41 0.45 -2.03 0.00 0.00 175.02 174.68 1qbs s SER 37 N -2.77 6.31 -0.03 -1.18 0.15 -1.26 -5.01 113.70 109.90 1qbs s SER 37 Ca 0.05 0.74 0.00 0.00 0.70 0.00 0.00 55.95 57.44 1qbs s SER 37 Cb -0.02 -2.54 0.03 0.00 -1.71 0.00 0.00 66.02 61.77 1qbs s SER 37 CO -0.06 -1.48 0.00 -0.22 1.20 0.00 0.00 173.24 172.69 1qbs s LEU 38 N 5.52 1.12 0.44 3.45 2.96 -1.26 -4.95 118.68 125.96 1qbs s LEU 38 Ca 0.60 -0.03 -0.19 0.00 -0.22 0.00 0.00 54.13 54.29 1qbs s LEU 38 Cb -0.13 -0.23 -0.10 0.00 0.50 0.00 0.00 46.19 46.23 1qbs s LEU 38 CO 0.32 -0.11 0.93 -2.16 -1.32 0.00 0.00 176.35 174.01 1qbs s PRO 39 N 1.08 4.15 0.00 0.98 0.04 -1.26 -4.94 135.00 135.04 1qbs s PRO 39 Ca -0.09 1.03 0.00 0.00 0.04 0.00 0.00 61.00 61.98 1qbs s PRO 39 Cb -0.13 -2.20 0.00 0.00 0.04 0.00 0.00 34.50 32.21 1qbs s PRO 39 CO -0.02 -0.06 0.00 0.41 0.04 0.00 0.00 177.00 177.37 1qbs n GLY 40 N -0.81 0.08 3.90 0.56 0.00 -1.26 -5.00 105.19 102.66 1qbs n GLY 40 Ca 0.06 -2.25 -0.30 0.00 0.00 0.00 0.00 46.02 43.54 1qbs n GLY 40 CO 0.00 0.00 0.00 1.09 0.00 0.00 0.00 173.32 174.41 1qbs s ARG 41 N 0.00 3.67 0.29 1.61 3.03 -1.26 -5.08 118.95 121.20 1qbs s ARG 41 Ca 0.00 0.04 -0.09 0.00 2.03 0.00 0.00 55.73 57.71 1qbs s ARG 41 Cb 0.00 -2.70 0.00 0.00 -1.03 0.00 0.00 34.95 31.23 1qbs s ARG 41 CO 0.00 0.30 0.48 1.67 -1.13 0.00 0.00 175.30 176.62 1qbs s TRP 42 N -1.92 0.65 0.03 5.89 1.48 -1.26 -4.69 118.94 119.11 1qbs s TRP 42 Ca 0.44 -0.98 0.04 0.00 -1.06 0.00 0.00 56.10 54.53 1qbs s TRP 42 Cb -0.11 0.10 -0.02 0.00 -1.16 0.00 0.00 33.47 32.28 1qbs s TRP 42 CO 0.27 -1.07 -0.11 0.15 -4.06 0.00 0.00 176.95 172.12 1qbs s LYS 43 N -3.53 0.76 0.27 3.25 1.02 0.60 -4.88 119.74 117.22 1qbs s LYS 43 Ca 0.26 -0.61 -0.29 0.00 0.02 0.00 0.00 55.97 55.34 1qbs s LYS 43 Cb -0.00 -0.71 -0.09 0.00 -0.52 0.00 0.00 37.83 36.50 1qbs s LYS 43 CO 0.14 0.18 1.22 -1.25 -0.92 0.00 0.00 175.35 174.71 1qbs s PRO 44 N -0.95 4.47 0.06 -1.68 0.04 -1.26 0.11 135.00 135.80 1qbs s PRO 44 Ca -0.00 2.01 0.01 0.00 0.04 0.00 0.00 61.00 63.05 1qbs s PRO 44 Cb -0.07 -3.15 -0.04 0.00 0.04 0.00 0.00 34.50 31.28 1qbs s PRO 44 CO 0.01 -0.05 -0.05 0.21 0.04 0.00 0.00 177.00 177.15 1qbs s LYS 45 N -1.18 0.64 0.05 4.56 2.20 0.12 -4.84 119.74 121.29 1qbs s LYS 45 Ca 0.49 -1.10 0.09 0.00 -0.36 0.00 0.00 55.97 55.10 1qbs s LYS 45 Cb -0.36 -0.05 -0.03 0.00 -1.51 0.00 0.00 37.83 35.88 1qbs s LYS 45 CO 0.44 -0.04 -0.26 -1.64 -0.36 0.00 0.00 175.35 173.49 1qbs s MET 46 N -3.14 1.74 0.11 4.03 -1.94 -1.26 0.27 119.30 119.11 1qbs s MET 46 Ca 0.03 -1.12 0.07 0.00 -1.71 0.00 0.00 55.69 52.96 1qbs s MET 46 Cb 0.01 -1.94 -0.04 0.00 2.01 0.00 0.00 34.83 34.88 1qbs s MET 46 CO -0.05 0.50 -0.17 0.96 -0.01 0.00 0.00 175.02 176.25 1qbs s ILE 47 N -0.83 1.47 -0.10 2.53 -4.36 0.16 -4.94 121.20 115.13 1qbs s ILE 47 Ca 0.12 -1.61 -0.02 0.00 -0.26 0.00 0.00 60.65 58.88 1qbs s ILE 47 Cb -0.10 -1.49 -0.03 0.00 1.25 0.00 0.00 42.46 42.09 1qbs s ILE 47 CO 0.02 -0.26 -0.03 -0.83 0.24 0.00 0.00 174.94 174.09 1qbs s GLY 48 N -2.18 1.77 0.00 6.27 0.00 -1.26 -0.30 107.32 111.62 1qbs s GLY 48 Ca 0.07 -0.83 0.00 0.00 0.00 0.00 0.00 44.72 43.96 1qbs s GLY 48 CO 0.04 -0.43 0.00 0.61 0.00 0.00 0.00 173.10 173.31 1qbs n GLY 49 N 2.61 6.31 3.73 0.20 0.00 0.45 -4.97 105.19 113.51 1qbs n GLY 49 Ca -0.18 -1.70 -0.41 0.00 0.00 0.00 0.00 46.02 43.72 1qbs n GLY 49 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1qbs s ILE 50 N 0.56 4.30 0.00 -0.61 1.01 -1.26 -2.98 121.20 122.22 1qbs s ILE 50 Ca 0.00 1.88 0.00 0.00 0.00 0.00 0.00 60.65 62.53 1qbs s ILE 50 Cb 0.00 -4.20 0.00 0.00 0.01 0.00 0.00 42.46 38.27 1qbs s ILE 50 CO 0.00 0.27 0.00 0.61 0.00 0.00 0.00 174.94 175.82 1qbs n GLY 51 N 2.33 2.64 0.00 6.18 0.00 -1.26 -4.96 105.19 110.12 1qbs n GLY 51 Ca 0.03 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.05 1qbs n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1qbs n GLY 52 N -1.82 0.37 3.70 -0.02 0.00 -1.16 -5.09 105.19 101.18 1qbs n GLY 52 Ca 0.00 -2.24 -0.32 0.00 0.00 0.00 0.00 46.02 43.46 1qbs n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1qbs s PHE 53 N -0.36 3.07 0.33 1.61 0.40 -1.26 -0.41 117.98 121.37 1qbs s PHE 53 Ca 0.00 0.05 0.10 0.00 -0.60 0.00 0.00 56.93 56.48 1qbs s PHE 53 Cb 0.00 -1.62 -0.06 0.00 0.51 0.00 0.00 43.02 41.84 1qbs s PHE 53 CO 0.00 0.48 -0.11 0.96 0.70 0.00 0.00 175.22 177.25 1qbs s ILE 54 N -1.20 2.25 -0.10 0.64 -4.36 0.59 -4.93 121.20 114.08 1qbs s ILE 54 Ca 0.23 -2.24 -0.07 0.00 -0.26 0.00 0.00 60.65 58.31 1qbs s ILE 54 Cb -0.12 -2.56 -0.04 0.00 1.25 0.00 0.00 42.46 40.99 1qbs s ILE 54 CO 0.15 -0.25 0.16 -0.54 0.24 0.00 0.00 174.94 174.69 1qbs s LYS 55 N -3.60 3.46 0.02 0.37 3.01 -1.26 -0.67 119.74 121.08 1qbs s LYS 55 Ca 0.32 -0.13 -0.00 0.00 -1.01 0.00 0.00 55.97 55.14 1qbs s LYS 55 Cb 0.01 -3.18 -0.02 0.00 -1.01 0.00 0.00 37.83 33.63 1qbs s LYS 55 CO 0.16 0.76 -0.02 0.54 0.51 0.00 0.00 175.35 177.30 1qbs s VAL 56 N -1.07 0.12 -0.18 3.17 0.11 0.14 -4.50 120.40 118.19 1qbs s VAL 56 Ca 0.17 -0.95 -0.08 0.00 -2.93 0.00 0.00 61.98 58.19 1qbs s VAL 56 Cb -0.12 -0.35 -0.04 0.00 -1.53 0.00 0.00 36.38 34.34 1qbs s VAL 56 CO 0.06 -0.52 0.08 -0.13 -3.33 0.00 0.00 175.10 171.26 1qbs s ARG 57 N -1.61 3.96 -0.27 1.54 0.52 0.83 0.12 118.95 124.04 1qbs s ARG 57 Ca -0.15 -0.31 -0.21 0.00 -0.52 0.00 0.00 55.73 54.55 1qbs s ARG 57 Cb -0.09 -3.24 -0.01 0.00 0.52 0.00 0.00 34.95 32.12 1qbs s ARG 57 CO -0.01 0.33 0.64 -1.14 0.02 0.00 0.00 175.30 175.13 1qbs s GLN 58 N 0.24 4.04 -0.15 3.54 0.74 0.31 -0.19 119.66 128.18 1qbs s GLN 58 Ca 0.05 0.48 -0.04 0.00 0.05 0.00 0.00 55.36 55.90 1qbs s GLN 58 Cb -0.12 -3.68 -0.03 0.00 1.10 0.00 0.00 33.01 30.28 1qbs s GLN 58 CO -0.00 -0.48 -0.02 0.71 -0.55 0.00 0.00 175.29 174.95 1qbs s TYR 59 N 2.57 3.06 0.12 1.67 1.51 -0.04 -0.29 117.35 125.94 1qbs s TYR 59 Ca 0.26 -0.19 0.03 0.00 -1.01 0.00 0.00 57.07 56.17 1qbs s TYR 59 Cb -0.15 -1.94 -0.04 0.00 -0.11 0.00 0.00 41.96 39.72 1qbs s TYR 59 CO 0.10 0.06 0.17 -0.51 -1.11 0.00 0.00 175.55 174.26 1qbs s ASP 60 N 0.16 5.89 -1.15 2.29 1.11 -1.26 -0.55 116.67 123.16 1qbs s ASP 60 Ca -0.01 0.05 -0.06 0.00 0.18 0.00 0.00 52.55 52.72 1qbs s ASP 60 Cb -0.13 -1.67 0.01 0.00 1.07 0.00 0.00 42.92 42.19 1qbs s ASP 60 CO 0.02 0.11 0.99 1.67 1.18 0.00 0.00 175.17 179.15 1qbs n GLN 61 N -0.07 -6.67 -3.64 8.23 -0.06 -0.81 -4.89 117.38 109.47 1qbs n GLN 61 Ca -0.07 0.73 -0.37 0.00 -2.00 0.00 0.00 57.00 55.28 1qbs n GLN 61 Cb 0.53 -5.44 -0.07 0.00 -4.06 0.00 0.00 30.24 21.20 1qbs n GLN 61 CO 0.00 0.00 0.00 0.42 -0.20 0.00 0.00 177.06 177.28 1qbs s ILE 62 N -3.29 5.31 -0.07 1.69 -1.09 0.12 -4.72 121.20 119.16 1qbs s ILE 62 Ca 0.39 0.48 -0.21 0.00 -2.23 0.00 0.00 60.65 59.08 1qbs s ILE 62 Cb -0.17 -3.57 -0.04 0.00 -1.58 0.00 0.00 42.46 37.10 1qbs s ILE 62 CO 0.63 0.50 0.60 -0.22 -1.23 0.00 0.00 174.94 175.22 1qbs s LEU 63 N -0.27 4.33 0.02 2.97 2.96 -1.26 -1.19 118.68 126.24 1qbs s LEU 63 Ca 0.17 1.06 0.05 0.00 -0.22 0.00 0.00 54.13 55.18 1qbs s LEU 63 Cb -0.13 -2.91 -0.02 0.00 0.50 0.00 0.00 46.19 43.63 1qbs s LEU 63 CO 0.05 -0.02 -0.14 -0.51 -1.32 0.00 0.00 176.35 174.41 1qbs s ILE 64 N 0.49 1.14 -0.16 6.68 2.07 0.71 -4.29 121.20 127.84 1qbs s ILE 64 Ca 0.32 -0.87 -0.01 0.00 -1.41 0.00 0.00 60.65 58.67 1qbs s ILE 64 Cb -0.17 -1.00 -0.01 0.00 0.13 0.00 0.00 42.46 41.41 1qbs s ILE 64 CO 0.15 0.12 -0.11 -1.61 -1.91 0.00 0.00 174.94 171.58 1qbs s GLU 65 N -0.87 3.35 -0.04 3.50 2.02 -0.57 -0.27 118.70 125.83 1qbs s GLU 65 Ca 0.03 -0.68 0.07 0.00 0.02 0.00 0.00 54.97 54.41 1qbs s GLU 65 Cb -0.07 -2.74 0.11 0.00 0.10 0.00 0.00 34.13 31.52 1qbs s GLU 65 CO 0.01 0.05 1.05 -0.89 0.02 0.00 0.00 175.26 175.50 1qbs n ILE 66 N 4.01 0.57 0.00 -1.63 5.41 -1.26 -0.95 119.36 125.52 1qbs n ILE 66 Ca -0.18 -0.74 0.00 0.00 1.00 0.00 0.00 62.75 62.83 1qbs n ILE 66 Cb 0.52 0.30 0.00 0.00 -0.71 0.00 0.00 39.64 39.75 1qbs n ILE 66 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 1qbs n GLY 68 N -0.41 0.00 3.34 7.39 0.00 -1.26 -4.73 105.19 109.52 1qbs n GLY 68 Ca 0.05 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.78 1qbs n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1qbs s HIS 69 N -0.13 2.25 -0.12 1.61 3.76 -1.26 -5.09 115.29 116.31 1qbs s HIS 69 Ca 0.00 -0.41 0.01 0.00 -0.15 0.00 0.00 55.06 54.52 1qbs s HIS 69 Cb 0.00 -1.33 -0.01 0.00 1.11 0.00 0.00 32.58 32.34 1qbs s HIS 69 CO 0.00 0.14 -0.16 0.21 -0.85 0.00 0.00 174.74 174.08 1qbs s LYS 70 N -1.30 3.26 0.21 1.40 2.20 -1.26 -4.20 119.74 120.05 1qbs s LYS 70 Ca 0.11 -0.74 0.05 0.00 -0.36 0.00 0.00 55.97 55.03 1qbs s LYS 70 Cb -0.10 -2.53 -0.05 0.00 -1.51 0.00 0.00 37.83 33.64 1qbs s LYS 70 CO 0.02 0.22 -0.06 0.00 -0.36 0.00 0.00 175.35 175.18 1qbs s ALA 71 N 0.31 1.79 -0.02 3.13 0.00 0.63 -4.97 121.76 122.64 1qbs s ALA 71 Ca -0.12 -1.69 0.04 0.00 0.00 0.00 0.00 51.96 50.19 1qbs s ALA 71 Cb -0.16 0.25 -0.01 0.00 0.00 0.00 0.00 23.12 23.20 1qbs s ALA 71 CO 0.06 -0.15 -0.15 -1.50 0.00 0.00 0.00 175.76 174.03 1qbs s ILE 72 N -3.29 1.20 -0.62 0.00 2.07 -1.26 -0.21 121.20 119.10 1qbs s ILE 72 Ca 0.24 -0.63 0.00 0.00 -1.41 0.00 0.00 60.65 58.85 1qbs s ILE 72 Cb 0.04 -1.01 0.00 0.00 0.13 0.00 0.00 42.46 41.61 1qbs s ILE 72 CO 0.06 0.34 0.00 0.61 -1.91 0.00 0.00 174.94 174.05 1qbs n GLY 73 N 2.86 -1.20 3.72 1.50 0.00 -0.34 -4.86 105.19 106.87 1qbs n GLY 73 Ca -0.16 -0.84 -0.41 0.00 0.00 0.00 0.00 46.02 44.62 1qbs n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1qbs s THR 74 N -3.00 4.83 -0.03 2.61 2.01 -1.26 0.15 115.64 120.95 1qbs s THR 74 Ca 0.00 1.76 0.06 0.00 0.31 0.00 0.00 61.69 63.82 1qbs s THR 74 Cb 0.00 -4.18 -0.01 0.00 0.01 0.00 0.00 72.50 68.31 1qbs s THR 74 CO 0.00 0.27 -0.20 0.68 -0.69 0.00 0.00 174.62 174.67 1qbs s VAL 75 N 0.50 1.62 -0.19 3.82 -7.23 0.29 -4.54 120.40 114.68 1qbs s VAL 75 Ca 0.43 -0.86 -0.11 0.00 -1.81 0.00 0.00 61.98 59.63 1qbs s VAL 75 Cb -0.20 -1.36 -0.05 0.00 0.56 0.00 0.00 36.38 35.33 1qbs s VAL 75 CO 0.24 0.46 0.19 -0.76 -0.31 0.00 0.00 175.10 174.92 1qbs s LEU 76 N -0.34 4.22 0.03 1.32 1.02 -0.98 -0.86 118.68 123.10 1qbs s LEU 76 Ca 0.04 0.33 0.06 0.00 0.02 0.00 0.00 54.13 54.59 1qbs s LEU 76 Cb -0.09 -2.19 -0.03 0.00 0.02 0.00 0.00 46.19 43.89 1qbs s LEU 76 CO 0.00 0.15 -0.17 -0.69 0.02 0.00 0.00 176.35 175.66 1qbs s VAL 77 N 0.39 2.86 0.00 -1.59 1.01 0.73 -1.07 120.40 122.73 1qbs s VAL 77 Ca 0.11 -1.11 0.00 0.00 0.00 0.00 0.00 61.98 60.98 1qbs s VAL 77 Cb -0.12 -2.19 0.00 0.00 0.00 0.00 0.00 36.38 34.07 1qbs s VAL 77 CO 0.00 0.37 0.00 0.61 0.00 0.00 0.00 175.10 176.09 1qbs n GLY 78 N 1.65 -0.58 2.54 4.51 0.00 -0.81 -0.12 105.19 112.38 1qbs n GLY 78 Ca -0.16 -1.04 -0.36 0.00 0.00 0.00 0.00 46.02 44.46 1qbs n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1qbs n PRO 79 N -0.24 2.94 -3.49 1.61 -0.04 -1.26 -2.76 135.00 131.75 1qbs n PRO 79 Ca 0.00 -2.08 -0.33 0.00 -0.04 0.00 0.00 63.50 61.05 1qbs n PRO 79 Cb 0.00 -2.83 -0.05 0.00 -0.04 0.00 0.00 33.50 30.57 1qbs n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 1qbs s THR 80 N 2.95 5.00 0.05 0.52 -1.32 -1.26 -4.97 115.64 116.61 1qbs s THR 80 Ca 0.57 0.43 0.32 0.00 -1.21 0.00 0.00 61.69 61.80 1qbs s THR 80 Cb 0.15 -3.64 0.38 0.00 -1.51 0.00 0.00 72.50 67.87 1qbs s THR 80 CO -0.04 0.08 1.94 1.55 -2.21 0.00 0.00 174.62 175.93 1qbs h PRO 81 N 3.00 0.00 -4.47 7.08 0.13 -1.98 -3.43 132.00 132.34 1qbs h PRO 81 Ca -0.47 0.00 -0.24 0.00 -0.87 0.00 0.00 66.00 64.41 1qbs h PRO 81 Cb 1.18 0.00 -0.20 0.00 0.13 0.00 0.00 31.00 32.11 1qbs h PRO 81 CO 0.69 0.02 -0.72 0.14 -0.23 0.00 0.00 178.00 177.89 1qbs s VAL 82 N -3.63 0.48 -0.06 1.56 -7.23 -1.26 -5.06 120.40 105.20 1qbs s VAL 82 Ca 0.02 -1.21 -0.23 0.00 -1.81 0.00 0.00 61.98 58.74 1qbs s VAL 82 Cb 0.09 -0.75 -0.04 0.00 0.56 0.00 0.00 36.38 36.23 1qbs s VAL 82 CO 0.56 -0.50 0.69 0.20 -0.31 0.00 0.00 175.10 175.73 1qbs s ASN 83 N -1.84 6.98 -0.15 4.85 0.01 -1.26 -4.53 114.94 119.00 1qbs s ASN 83 Ca -0.07 1.18 0.02 0.00 -0.71 0.00 0.00 52.86 53.28 1qbs s ASN 83 Cb -0.07 -2.41 0.01 0.00 0.41 0.00 0.00 41.25 39.19 1qbs s ASN 83 CO -0.01 -0.09 -0.20 -0.63 -1.51 0.00 0.00 177.10 174.66 1qbs s ILE 84 N 0.69 2.21 -0.40 0.60 1.01 0.39 -0.45 121.20 125.26 1qbs s ILE 84 Ca 0.37 -0.92 -0.15 0.00 0.00 0.00 0.00 60.65 59.94 1qbs s ILE 84 Cb -0.18 -1.90 0.01 0.00 0.01 0.00 0.00 42.46 40.40 1qbs s ILE 84 CO 0.18 0.54 0.34 -0.63 0.00 0.00 0.00 174.94 175.37 1qbs s ILE 85 N 0.87 5.20 0.09 2.92 1.01 0.43 -1.39 121.20 130.34 1qbs s ILE 85 Ca -0.05 -0.45 0.01 0.00 0.00 0.00 0.00 60.65 60.16 1qbs s ILE 85 Cb -0.15 -3.93 0.01 0.00 0.01 0.00 0.00 42.46 38.40 1qbs s ILE 85 CO -0.03 -0.29 0.10 0.61 0.00 0.00 0.00 174.94 175.33 1qbs n GLY 86 N 5.12 2.47 0.25 6.18 0.00 -1.21 -0.11 105.19 117.90 1qbs n GLY 86 Ca -0.10 -2.17 0.14 0.00 0.00 0.00 0.00 46.02 43.89 1qbs n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 1qbs h ARG 87 N 0.00 0.00 -0.86 1.61 3.08 -0.96 -1.21 114.38 116.04 1qbs h ARG 87 Ca -0.05 0.00 0.22 0.00 0.07 0.00 0.00 59.98 60.22 1qbs h ARG 87 Cb 0.20 0.00 -0.05 0.00 0.08 0.00 0.00 29.97 30.20 1qbs h ARG 87 CO 0.07 0.12 0.59 -2.95 -1.07 0.00 0.00 179.97 176.74 1qbs h ASN 88 N 0.00 0.18 0.00 7.04 -1.07 -1.63 -2.02 115.58 118.07 1qbs h ASN 88 Ca -0.00 0.02 -0.28 0.00 0.07 0.00 0.00 56.30 56.11 1qbs h ASN 88 Cb 0.55 -0.01 -0.05 0.00 -2.07 0.00 0.00 38.32 36.73 1qbs h ASN 88 CO 0.02 0.07 -2.27 0.18 0.07 0.00 0.00 177.43 175.50 1qbs n LEU 89 N -4.39 0.00 0.09 6.14 4.32 -0.52 -4.34 117.00 118.31 1qbs n LEU 89 Ca 0.18 0.00 0.05 0.00 -0.02 0.00 0.00 56.01 56.22 1qbs n LEU 89 Cb 0.81 0.38 0.48 0.00 -1.62 0.00 0.00 43.42 43.46 1qbs n LEU 89 CO 0.35 0.38 1.09 -0.07 -1.22 0.00 0.00 177.39 177.92 1qbs h LEU 90 N 0.00 0.30 -0.96 2.23 3.38 -1.00 -1.20 115.31 118.07 1qbs h LEU 90 Ca -0.41 -0.02 0.00 0.00 0.09 0.00 0.00 57.88 57.54 1qbs h LEU 90 Cb 1.94 -0.08 0.00 0.00 0.09 0.00 0.00 40.66 42.61 1qbs h LEU 90 CO 0.02 0.25 0.00 0.71 0.09 0.00 0.00 178.44 179.52 1qbs h THR 91 N 0.35 0.00 0.09 0.22 1.35 -1.57 -1.12 112.91 112.23 1qbs h THR 91 Ca 0.09 -0.67 -0.26 0.00 -0.55 0.00 0.00 66.41 65.03 1qbs h THR 91 Cb 0.03 1.66 -0.00 0.00 -1.73 0.00 0.00 68.15 68.11 1qbs h THR 91 CO -0.01 0.00 -1.17 1.56 -0.25 0.00 0.00 175.52 175.64 1qbs h GLN 92 N 0.00 0.22 0.00 4.72 4.20 -1.43 -3.17 115.11 119.64 1qbs h GLN 92 Ca 0.00 -0.37 0.00 0.00 0.06 0.00 0.00 58.65 58.34 1qbs h GLN 92 Cb 0.67 0.13 0.00 0.00 0.30 0.00 0.00 27.48 28.59 1qbs h GLN 92 CO 0.00 1.16 -0.20 1.51 -0.67 0.00 0.00 178.83 180.64 1qbs n ILE 93 N -3.51 0.08 -0.73 2.54 3.06 -0.87 -4.92 119.36 115.00 1qbs n ILE 93 Ca -0.07 -0.04 0.00 0.00 -2.50 0.00 0.00 62.75 60.14 1qbs n ILE 93 Cb 0.99 -0.25 0.00 0.00 0.54 0.00 0.00 39.64 40.92 1qbs n ILE 93 CO 0.00 0.00 0.00 0.61 -2.50 0.00 0.00 176.55 174.66 1qbs n GLY 94 N 1.47 0.59 3.75 4.50 0.00 -0.56 -5.02 105.19 109.92 1qbs n GLY 94 Ca 0.06 -0.42 -0.37 0.00 0.00 0.00 0.00 46.02 45.29 1qbs n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1qbs s ALA 95 N -2.00 2.63 0.04 4.61 0.00 -0.53 -5.01 121.76 121.50 1qbs s ALA 95 Ca 0.00 1.11 0.01 0.00 0.00 0.00 0.00 51.96 53.08 1qbs s ALA 95 Cb 0.00 -3.49 -0.03 0.00 0.00 0.00 0.00 23.12 19.60 1qbs s ALA 95 CO 0.00 -1.23 -0.05 -0.08 0.00 0.00 0.00 175.76 174.41 1qbs s THR 96 N -1.49 0.32 -0.10 0.00 -1.32 -1.26 -4.75 115.64 107.04 1qbs s THR 96 Ca 0.75 -1.27 0.00 0.00 -1.21 0.00 0.00 61.69 59.97 1qbs s THR 96 Cb -0.34 -0.79 -0.02 0.00 -1.51 0.00 0.00 72.50 69.84 1qbs s THR 96 CO 0.38 -0.62 -0.09 -0.22 -2.21 0.00 0.00 174.62 171.85 1qbs s LEU 97 N -1.99 2.98 -0.03 9.08 2.96 -1.26 -5.09 118.68 125.32 1qbs s LEU 97 Ca -0.06 -0.16 0.04 0.00 -0.22 0.00 0.00 54.13 53.72 1qbs s LEU 97 Cb -0.04 -1.66 -0.00 0.00 0.50 0.00 0.00 46.19 44.98 1qbs s LEU 97 CO -0.03 0.26 -0.13 0.20 -1.32 0.00 0.00 176.35 175.33 1qbs s ASN 98 N -0.22 1.69 0.00 3.68 -0.87 -1.26 -5.30 114.94 112.67 1qbs s ASN 98 Ca 0.02 -0.27 0.00 0.00 -1.57 0.00 0.00 52.86 51.04 1qbs s ASN 98 Cb -0.13 -0.41 0.00 0.00 -0.02 0.00 0.00 41.25 40.69 1qbs s ASN 98 CO 0.03 0.12 0.00 2.22 -2.57 0.00 0.00 177.10 176.90