#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1qbt s GLN 2 N 0.00 3.03 -0.02 -0.52 0.74 -1.26 -5.08 119.66 116.55 1qbt s GLN 2 Ca 0.00 -0.51 0.05 0.00 0.05 0.00 0.00 55.36 54.95 1qbt s GLN 2 Cb 0.00 -2.72 -0.01 0.00 1.10 0.00 0.00 33.01 31.38 1qbt s GLN 2 CO 0.00 0.57 -0.17 0.14 -0.55 0.00 0.00 175.29 175.28 1qbt s VAL 3 N -0.54 1.36 0.73 1.34 -7.23 -1.26 -5.13 120.40 109.67 1qbt s VAL 3 Ca 0.08 -0.73 -0.05 0.00 -1.81 0.00 0.00 61.98 59.47 1qbt s VAL 3 Cb -0.12 -1.14 0.10 0.00 0.56 0.00 0.00 36.38 35.78 1qbt s VAL 3 CO 0.02 0.39 1.02 0.42 -0.31 0.00 0.00 175.10 176.64 1qbt s THR 4 N -0.33 2.25 -0.24 5.32 -4.23 -1.26 -5.02 115.64 112.12 1qbt s THR 4 Ca 0.05 -0.38 0.10 0.00 -1.18 0.00 0.00 61.69 60.29 1qbt s THR 4 Cb -0.07 -2.87 0.45 0.00 1.34 0.00 0.00 72.50 71.35 1qbt s THR 4 CO -0.00 0.00 1.32 0.18 -0.54 0.00 0.00 174.62 175.58 1qbt n LEU 5 N -2.95 3.30 0.16 4.79 4.77 -1.26 -4.45 117.00 121.37 1qbt n LEU 5 Ca 0.11 -3.83 0.13 0.00 -0.03 0.00 0.00 56.01 52.39 1qbt n LEU 5 Cb 0.60 -0.57 0.38 0.00 -2.33 0.00 0.00 43.42 41.50 1qbt n LEU 5 CO 0.47 1.33 0.87 -0.50 -1.33 0.00 0.00 177.39 178.23 1qbt h TRP 6 N 0.98 0.00 -3.27 -1.77 4.06 -2.06 -3.44 115.95 110.45 1qbt h TRP 6 Ca 0.09 0.00 -0.37 0.00 2.06 0.00 0.00 58.89 60.67 1qbt h TRP 6 Cb 1.28 0.00 -0.14 0.00 -1.00 0.00 0.00 29.16 29.30 1qbt h TRP 6 CO 0.86 0.00 -0.68 -1.14 -3.56 0.00 0.00 178.44 173.91 1qbt s GLN 7 N -3.23 1.25 0.22 0.49 2.00 -1.26 -5.09 119.66 114.05 1qbt s GLN 7 Ca 0.08 -1.60 -0.30 0.00 -2.00 0.00 0.00 55.36 51.53 1qbt s GLN 7 Cb 0.09 -0.68 -0.10 0.00 0.80 0.00 0.00 33.01 33.12 1qbt s GLN 7 CO 0.58 -0.01 1.48 1.03 -0.50 0.00 0.00 175.29 177.87 1qbt s ARG 8 N -3.80 4.25 -1.04 1.67 0.52 -1.26 -4.87 118.95 114.42 1qbt s ARG 8 Ca 0.24 2.32 -0.23 0.00 -0.52 0.00 0.00 55.73 57.55 1qbt s ARG 8 Cb 0.04 -3.12 0.05 0.00 0.52 0.00 0.00 34.95 32.44 1qbt s ARG 8 CO 0.06 -0.48 1.47 -1.25 0.02 0.00 0.00 175.30 175.12 1qbt s PRO 9 N 0.06 3.62 -0.13 3.54 0.04 -1.26 -4.95 135.00 135.91 1qbt s PRO 9 Ca 0.62 -1.19 -0.07 0.00 0.04 0.00 0.00 61.00 60.41 1qbt s PRO 9 Cb -0.42 -5.37 -0.04 0.00 0.04 0.00 0.00 34.50 28.70 1qbt s PRO 9 CO 0.40 -2.21 0.13 -0.51 0.04 0.00 0.00 177.00 174.85 1qbt s LEU 10 N 4.92 4.31 0.25 -3.56 1.43 -1.26 -1.01 118.68 123.76 1qbt s LEU 10 Ca 0.47 0.41 0.11 0.00 -1.03 0.00 0.00 54.13 54.09 1qbt s LEU 10 Cb 0.00 -2.06 -0.05 0.00 0.03 0.00 0.00 46.19 44.12 1qbt s LEU 10 CO -0.09 0.37 -0.20 0.68 0.23 0.00 0.00 176.35 177.35 1qbt s VAL 11 N -0.81 2.32 0.09 -1.59 -7.23 0.12 -4.90 120.40 108.41 1qbt s VAL 11 Ca 0.14 -2.29 -0.25 0.00 -1.81 0.00 0.00 61.98 57.76 1qbt s VAL 11 Cb -0.12 -2.21 -0.06 0.00 0.56 0.00 0.00 36.38 34.55 1qbt s VAL 11 CO 0.03 -0.38 0.77 -0.89 -0.31 0.00 0.00 175.10 174.32 1qbt s THR 12 N -2.41 4.58 0.12 5.32 2.01 -1.26 0.15 115.64 124.15 1qbt s THR 12 Ca 0.27 1.66 0.10 0.00 0.31 0.00 0.00 61.69 64.02 1qbt s THR 12 Cb -0.05 -4.12 -0.04 0.00 0.01 0.00 0.00 72.50 68.30 1qbt s THR 12 CO 0.13 0.43 -0.24 0.27 -0.69 0.00 0.00 174.62 174.51 1qbt s ILE 13 N -0.50 2.00 -0.14 1.82 -4.36 0.46 -1.57 121.20 118.90 1qbt s ILE 13 Ca 0.37 -1.66 0.01 0.00 -0.26 0.00 0.00 60.65 59.12 1qbt s ILE 13 Cb -0.22 -1.79 -0.00 0.00 1.25 0.00 0.00 42.46 41.70 1qbt s ILE 13 CO 0.24 0.02 -0.16 -0.75 0.24 0.00 0.00 174.94 174.53 1qbt s LYS 14 N -1.98 3.22 -0.02 0.37 2.20 0.16 -1.53 119.74 122.16 1qbt s LYS 14 Ca 0.10 -0.76 0.00 0.00 -0.36 0.00 0.00 55.97 54.96 1qbt s LYS 14 Cb -0.10 -2.57 0.02 0.00 -1.51 0.00 0.00 37.83 33.67 1qbt s LYS 14 CO 0.05 0.08 -0.00 -1.50 -0.36 0.00 0.00 175.35 173.62 1qbt s ILE 15 N 0.65 0.13 -1.42 5.43 2.07 -0.17 -0.91 121.20 126.98 1qbt s ILE 15 Ca -0.09 0.05 -0.09 0.00 -1.41 0.00 0.00 60.65 59.11 1qbt s ILE 15 Cb -0.16 -0.20 0.06 0.00 0.13 0.00 0.00 42.46 42.29 1qbt s ILE 15 CO 0.02 0.10 0.65 0.61 -1.91 0.00 0.00 174.94 174.42 1qbt n GLY 16 N 3.79 -0.50 2.52 1.50 0.00 -1.26 -0.21 105.19 111.03 1qbt n GLY 16 Ca -0.23 0.13 0.00 0.00 0.00 0.00 0.00 46.02 45.92 1qbt n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1qbt n GLY 17 N -1.40 0.76 3.34 -0.02 0.00 -1.26 -5.00 105.19 101.60 1qbt n GLY 17 Ca -0.02 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.73 1qbt n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1qbt s GLN 18 N -0.00 1.33 -0.20 1.61 -0.21 0.70 -5.09 119.66 117.80 1qbt s GLN 18 Ca 0.00 -1.23 -0.09 0.00 0.02 0.00 0.00 55.36 54.06 1qbt s GLN 18 Cb 0.00 -1.69 -0.05 0.00 1.00 0.00 0.00 33.01 32.27 1qbt s GLN 18 CO 0.00 0.40 0.11 -0.51 -2.12 0.00 0.00 175.29 173.18 1qbt s LEU 19 N -1.87 4.07 0.09 2.90 1.02 -1.26 -1.00 118.68 122.63 1qbt s LEU 19 Ca 0.11 0.16 0.02 0.00 0.02 0.00 0.00 54.13 54.44 1qbt s LEU 19 Cb -0.10 -2.05 -0.04 0.00 0.02 0.00 0.00 46.19 44.02 1qbt s LEU 19 CO 0.05 0.16 -0.07 -0.54 0.02 0.00 0.00 176.35 175.97 1qbt s LYS 20 N 0.48 0.78 -0.01 1.70 -0.14 -0.58 -5.00 119.74 116.97 1qbt s LYS 20 Ca 0.06 -1.23 -0.01 0.00 -1.36 0.00 0.00 55.97 53.43 1qbt s LYS 20 Cb -0.12 -0.23 -0.04 0.00 -1.68 0.00 0.00 37.83 35.76 1qbt s LYS 20 CO -0.00 -0.00 0.10 -1.21 -0.76 0.00 0.00 175.35 173.47 1qbt s GLU 21 N -3.41 3.14 0.06 1.68 2.02 -1.26 -0.40 118.70 120.53 1qbt s GLU 21 Ca 0.08 -0.44 0.00 0.00 0.02 0.00 0.00 54.97 54.63 1qbt s GLU 21 Cb 0.02 -2.91 -0.04 0.00 0.10 0.00 0.00 34.13 31.31 1qbt s GLU 21 CO -0.04 0.66 -0.04 0.00 0.02 0.00 0.00 175.26 175.86 1qbt s ALA 22 N -1.20 0.58 -0.20 5.21 0.00 0.12 -4.55 121.76 121.72 1qbt s ALA 22 Ca 0.23 -1.10 -0.17 0.00 0.00 0.00 0.00 51.96 50.92 1qbt s ALA 22 Cb -0.12 0.20 -0.03 0.00 0.00 0.00 0.00 23.12 23.16 1qbt s ALA 22 CO 0.14 -0.26 0.47 -1.17 0.00 0.00 0.00 175.76 174.94 1qbt s LEU 23 N -2.57 4.15 -0.05 0.00 2.96 -0.53 0.15 118.68 122.79 1qbt s LEU 23 Ca 0.03 0.61 -0.30 0.00 -0.22 0.00 0.00 54.13 54.25 1qbt s LEU 23 Cb 0.02 -2.63 -0.02 0.00 0.50 0.00 0.00 46.19 44.06 1qbt s LEU 23 CO -0.06 -0.14 1.04 -0.76 -1.32 0.00 0.00 176.35 175.11 1qbt s LEU 24 N 1.50 4.31 -0.26 -0.68 1.43 -0.18 -0.95 118.68 123.85 1qbt s LEU 24 Ca 0.22 1.65 -0.02 0.00 -1.03 0.00 0.00 54.13 54.96 1qbt s LEU 24 Cb -0.15 -3.56 0.08 0.00 0.03 0.00 0.00 46.19 42.59 1qbt s LEU 24 CO 0.09 -0.40 0.07 -0.62 0.23 0.00 0.00 176.35 175.72 1qbt s ASP 25 N 1.11 3.62 0.29 2.29 -1.08 0.28 -4.83 116.67 118.34 1qbt s ASP 25 Ca 0.51 -1.31 0.25 0.00 -0.52 0.00 0.00 52.55 51.48 1qbt s ASP 25 Cb -0.21 -0.77 1.00 0.00 -1.46 0.00 0.00 42.92 41.48 1qbt s ASP 25 CO 0.23 -0.37 1.75 0.71 0.52 0.00 0.00 175.17 178.01 1qbt h THR 26 N 6.51 0.00 0.00 1.71 1.35 -1.94 -2.42 112.91 118.12 1qbt h THR 26 Ca -0.15 -0.29 0.00 0.00 -0.55 0.00 0.00 66.41 65.42 1qbt h THR 26 Cb 1.05 1.08 0.00 0.00 -1.73 0.00 0.00 68.15 68.56 1qbt h THR 26 CO 0.42 0.00 -0.31 0.61 -0.25 0.00 0.00 175.52 175.99 1qbt n GLY 27 N 0.14 -1.36 3.66 5.82 0.00 -1.26 -4.82 105.19 107.37 1qbt n GLY 27 Ca 0.02 -0.24 -0.36 0.00 0.00 0.00 0.00 46.02 45.44 1qbt n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1qbt s ALA 28 N -3.01 3.58 0.16 4.61 0.00 -0.91 -4.93 121.76 121.26 1qbt s ALA 28 Ca 0.12 -0.84 -0.06 0.00 0.00 0.00 0.00 51.96 51.19 1qbt s ALA 28 Cb 0.18 -2.23 0.02 0.00 0.00 0.00 0.00 23.12 21.09 1qbt s ALA 28 CO 0.63 -0.08 1.44 -0.44 0.00 0.00 0.00 175.76 177.31 1qbt h ASP 29 N 7.25 0.70 -2.76 0.00 3.32 -1.87 0.62 116.42 123.69 1qbt h ASP 29 Ca -0.39 -0.41 -0.62 0.00 0.02 0.00 0.00 57.03 55.64 1qbt h ASP 29 Cb 1.17 -0.20 -0.15 0.00 0.22 0.00 0.00 39.33 40.36 1qbt h ASP 29 CO 0.68 1.16 -0.75 -1.81 -1.72 0.00 0.00 179.24 176.79 1qbt s ASP 30 N -6.97 3.88 -0.01 6.45 1.01 -1.26 -2.61 116.67 117.16 1qbt s ASP 30 Ca -0.08 -0.79 -0.24 0.00 0.71 0.00 0.00 52.55 52.15 1qbt s ASP 30 Cb 0.10 -0.49 -0.05 0.00 1.01 0.00 0.00 42.92 43.50 1qbt s ASP 30 CO 0.86 0.08 0.73 -0.89 0.21 0.00 0.00 175.17 176.15 1qbt s THR 31 N -1.98 4.90 -0.07 -1.27 2.01 -1.26 -3.75 115.64 114.22 1qbt s THR 31 Ca 0.26 1.52 -0.01 0.00 0.31 0.00 0.00 61.69 63.77 1qbt s THR 31 Cb -0.07 -4.07 0.03 0.00 0.01 0.00 0.00 72.50 68.40 1qbt s THR 31 CO 0.14 0.31 0.00 -0.69 -0.69 0.00 0.00 174.62 173.70 1qbt s VAL 32 N 0.34 0.35 0.18 3.82 1.01 0.60 -1.64 120.40 125.07 1qbt s VAL 32 Ca 0.38 0.14 0.09 0.00 0.00 0.00 0.00 61.98 62.58 1qbt s VAL 32 Cb -0.19 -0.52 -0.04 0.00 0.00 0.00 0.00 36.38 35.63 1qbt s VAL 32 CO 0.20 0.26 -0.11 -0.76 0.00 0.00 0.00 175.10 174.69 1qbt s LEU 33 N 1.97 2.92 1.23 3.92 1.43 0.13 0.13 118.68 130.42 1qbt s LEU 33 Ca 0.05 -0.60 -0.18 0.00 -1.03 0.00 0.00 54.13 52.38 1qbt s LEU 33 Cb -0.12 -1.62 0.30 0.00 0.03 0.00 0.00 46.19 44.78 1qbt s LEU 33 CO -0.05 0.11 1.03 -1.61 0.23 0.00 0.00 176.35 176.06 1qbt s GLU 34 N -2.77 -1.45 0.28 1.70 2.02 -1.26 -0.27 118.70 116.96 1qbt s GLU 34 Ca 0.24 0.30 -0.29 0.00 0.02 0.00 0.00 54.97 55.24 1qbt s GLU 34 Cb -0.09 -1.54 -0.10 0.00 0.10 0.00 0.00 34.13 32.51 1qbt s GLU 34 CO 0.14 -3.94 1.31 -1.21 0.02 0.00 0.00 175.26 171.58 1qbt s GLU 35 N -4.99 4.38 0.20 1.61 2.02 -1.20 -4.11 118.70 116.60 1qbt s GLU 35 Ca 0.69 2.15 -0.23 0.00 0.02 0.00 0.00 54.97 57.60 1qbt s GLU 35 Cb -0.16 -3.12 0.05 0.00 0.10 0.00 0.00 34.13 31.00 1qbt s GLU 35 CO 0.59 -0.20 0.74 0.00 0.02 0.00 0.00 175.26 176.41 1qbt s MET 36 N -1.14 1.47 -0.12 1.61 0.23 -1.26 -5.01 119.30 115.09 1qbt s MET 36 Ca 0.52 -0.74 -0.19 0.00 -1.03 0.00 0.00 55.69 54.26 1qbt s MET 36 Cb -0.39 0.55 -0.04 0.00 -1.53 0.00 0.00 34.83 33.43 1qbt s MET 36 CO 0.47 -0.67 0.50 -1.54 -2.03 0.00 0.00 175.02 171.76 1qbt s SER 37 N -2.84 6.70 0.00 -1.18 1.04 -1.26 -5.04 113.70 111.12 1qbt s SER 37 Ca 0.08 0.84 0.03 0.00 0.48 0.00 0.00 55.95 57.38 1qbt s SER 37 Cb -0.03 -2.30 -0.01 0.00 0.10 0.00 0.00 66.02 63.78 1qbt s SER 37 CO -0.01 -0.03 -0.11 -0.76 0.98 0.00 0.00 173.24 173.32 1qbt s LEU 38 N 0.75 2.05 0.23 2.42 1.43 -1.26 -4.97 118.68 119.32 1qbt s LEU 38 Ca 0.27 -0.24 -0.30 0.00 -1.03 0.00 0.00 54.13 52.82 1qbt s LEU 38 Cb -0.15 -0.51 -0.10 0.00 0.03 0.00 0.00 46.19 45.45 1qbt s LEU 38 CO 0.11 0.09 1.50 -2.16 0.23 0.00 0.00 176.35 176.13 1qbt s PRO 39 N -0.44 4.23 0.00 1.29 0.04 -1.26 -4.91 135.00 133.95 1qbt s PRO 39 Ca 0.03 2.36 0.00 0.00 0.04 0.00 0.00 61.00 63.43 1qbt s PRO 39 Cb -0.05 -3.11 0.00 0.00 0.04 0.00 0.00 34.50 31.38 1qbt s PRO 39 CO -0.00 -0.51 0.00 0.41 0.04 0.00 0.00 177.00 176.94 1qbt n GLY 40 N 2.68 0.40 3.80 0.56 0.00 -1.26 -5.01 105.19 106.36 1qbt n GLY 40 Ca 0.09 -2.11 -0.36 0.00 0.00 0.00 0.00 46.02 43.65 1qbt n GLY 40 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1qbt s ARG 41 N -0.17 3.59 0.02 1.61 3.00 -1.26 -5.06 118.95 120.68 1qbt s ARG 41 Ca 0.00 -0.21 -0.07 0.00 0.00 0.00 0.00 55.73 55.45 1qbt s ARG 41 Cb 0.00 -3.18 -0.00 0.00 0.00 0.00 0.00 34.95 31.76 1qbt s ARG 41 CO 0.00 0.62 0.13 1.67 0.00 0.00 0.00 175.30 177.72 1qbt s TRP 42 N -0.57 0.11 -0.01 -0.53 1.48 -1.26 -4.54 118.94 113.61 1qbt s TRP 42 Ca 0.12 -0.32 0.08 0.00 -1.06 0.00 0.00 56.10 54.92 1qbt s TRP 42 Cb -0.12 -0.08 -0.02 0.00 -1.16 0.00 0.00 33.47 32.09 1qbt s TRP 42 CO 0.02 -0.35 -0.25 0.15 -4.06 0.00 0.00 176.95 172.46 1qbt s LYS 43 N -2.13 2.10 0.43 3.25 1.02 -0.45 -4.85 119.74 119.10 1qbt s LYS 43 Ca -0.09 -0.94 -0.23 0.00 0.02 0.00 0.00 55.97 54.73 1qbt s LYS 43 Cb -0.04 -2.05 -0.09 0.00 -0.52 0.00 0.00 37.83 35.14 1qbt s LYS 43 CO -0.02 0.56 1.06 -1.25 -0.92 0.00 0.00 175.35 174.78 1qbt s PRO 44 N -0.69 4.02 0.04 -1.68 0.04 -1.26 0.89 135.00 136.36 1qbt s PRO 44 Ca 0.10 1.52 -0.01 0.00 0.04 0.00 0.00 61.00 62.66 1qbt s PRO 44 Cb -0.10 -2.42 -0.03 0.00 0.04 0.00 0.00 34.50 31.99 1qbt s PRO 44 CO -0.01 -0.27 -0.03 0.21 0.04 0.00 0.00 177.00 176.94 1qbt s LYS 45 N -2.70 0.50 -0.04 4.56 2.20 0.35 -4.86 119.74 119.75 1qbt s LYS 45 Ca 0.61 -0.98 0.03 0.00 -0.36 0.00 0.00 55.97 55.27 1qbt s LYS 45 Cb -0.22 0.16 -0.03 0.00 -1.51 0.00 0.00 37.83 36.23 1qbt s LYS 45 CO 0.27 -0.08 -0.11 1.41 -0.36 0.00 0.00 175.35 176.47 1qbt s MET 46 N -2.94 2.56 0.16 4.03 -2.45 -1.26 -0.38 119.30 119.01 1qbt s MET 46 Ca -0.02 -0.67 0.01 0.00 -1.25 0.00 0.00 55.69 53.76 1qbt s MET 46 Cb 0.01 -2.45 -0.04 0.00 1.25 0.00 0.00 34.83 33.59 1qbt s MET 46 CO -0.06 0.63 0.02 0.96 1.05 0.00 0.00 175.02 177.62 1qbt s ILE 47 N -0.80 0.47 0.29 10.11 -4.36 0.11 -4.95 121.20 122.06 1qbt s ILE 47 Ca 0.13 -1.95 0.09 0.00 -0.26 0.00 0.00 60.65 58.66 1qbt s ILE 47 Cb -0.11 -2.08 -0.06 0.00 1.25 0.00 0.00 42.46 41.46 1qbt s ILE 47 CO 0.02 -0.48 -0.12 -0.83 0.24 0.00 0.00 174.94 173.77 1qbt s GLY 48 N -3.13 1.89 0.00 6.27 0.00 -1.26 0.41 107.32 111.51 1qbt s GLY 48 Ca 0.24 -1.92 0.00 0.00 0.00 0.00 0.00 44.72 43.04 1qbt s GLY 48 CO 0.03 -1.92 0.00 0.61 0.00 0.00 0.00 173.10 171.82 1qbt n GLY 49 N -0.62 2.10 3.70 0.20 0.00 0.13 -4.93 105.19 105.77 1qbt n GLY 49 Ca -0.06 -0.96 -0.42 0.00 0.00 0.00 0.00 46.02 44.58 1qbt n GLY 49 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1qbt s ILE 50 N -2.96 4.03 0.00 -0.61 1.01 -1.26 -2.47 121.20 118.93 1qbt s ILE 50 Ca 0.00 1.42 0.00 0.00 0.00 0.00 0.00 60.65 62.07 1qbt s ILE 50 Cb 0.00 -3.91 0.00 0.00 0.01 0.00 0.00 42.46 38.56 1qbt s ILE 50 CO 0.00 0.05 0.00 0.61 0.00 0.00 0.00 174.94 175.60 1qbt n GLY 51 N 3.35 1.62 0.00 6.18 0.00 -1.26 -4.96 105.19 110.12 1qbt n GLY 51 Ca 0.10 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.12 1qbt n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1qbt n GLY 52 N -2.00 0.22 3.06 -0.02 0.00 -1.03 -5.10 105.19 100.31 1qbt n GLY 52 Ca 0.00 -1.20 -0.15 0.00 0.00 0.00 0.00 46.02 44.67 1qbt n GLY 52 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1qbt s PHE 53 N -4.00 0.75 0.08 1.61 -0.71 -1.26 0.21 117.98 114.66 1qbt s PHE 53 Ca 0.00 -0.39 0.05 0.00 -1.04 0.00 0.00 56.93 55.55 1qbt s PHE 53 Cb 0.00 -0.45 -0.03 0.00 -1.21 0.00 0.00 43.02 41.33 1qbt s PHE 53 CO 0.00 -0.04 -0.14 0.96 -1.34 0.00 0.00 175.22 174.66 1qbt s ILE 54 N -1.04 1.14 -0.14 -4.49 -4.36 0.17 -4.93 121.20 107.55 1qbt s ILE 54 Ca -0.05 -1.39 -0.11 0.00 -0.26 0.00 0.00 60.65 58.84 1qbt s ILE 54 Cb -0.08 -1.16 -0.05 0.00 1.25 0.00 0.00 42.46 42.42 1qbt s ILE 54 CO 0.01 -0.27 0.22 -0.75 0.24 0.00 0.00 174.94 174.38 1qbt s LYS 55 N -1.94 3.97 0.19 0.37 2.47 -1.26 0.08 119.74 123.61 1qbt s LYS 55 Ca 0.00 -0.02 0.00 0.00 -1.56 0.00 0.00 55.97 54.39 1qbt s LYS 55 Cb -0.09 -3.33 -0.04 0.00 -1.46 0.00 0.00 37.83 32.90 1qbt s LYS 55 CO 0.02 0.46 0.07 0.14 0.16 0.00 0.00 175.35 176.20 1qbt s VAL 56 N -0.16 0.32 0.04 4.02 -7.23 0.48 -4.52 120.40 113.35 1qbt s VAL 56 Ca 0.15 -1.97 0.09 0.00 -1.81 0.00 0.00 61.98 58.44 1qbt s VAL 56 Cb -0.13 -2.31 -0.03 0.00 0.56 0.00 0.00 36.38 34.48 1qbt s VAL 56 CO 0.03 -0.25 -0.26 0.00 -0.31 0.00 0.00 175.10 174.31 1qbt s ARG 57 N -4.04 1.83 -0.23 4.82 1.70 0.11 -0.50 118.95 122.64 1qbt s ARG 57 Ca 0.31 -1.10 -0.07 0.00 -0.47 0.00 0.00 55.73 54.40 1qbt s ARG 57 Cb 0.07 -1.99 -0.03 0.00 -0.57 0.00 0.00 34.95 32.43 1qbt s ARG 57 CO 0.07 0.52 0.06 -1.14 -1.08 0.00 0.00 175.30 173.73 1qbt s GLN 58 N -1.22 3.71 -0.06 3.89 0.74 0.26 -0.48 119.66 126.49 1qbt s GLN 58 Ca 0.12 -0.46 0.01 0.00 0.05 0.00 0.00 55.36 55.08 1qbt s GLN 58 Cb -0.10 -3.29 -0.03 0.00 1.10 0.00 0.00 33.01 30.69 1qbt s GLN 58 CO 0.02 -0.09 -0.06 0.71 -0.55 0.00 0.00 175.29 175.32 1qbt s TYR 59 N 1.35 2.96 0.30 1.67 1.51 0.10 -1.35 117.35 123.89 1qbt s TYR 59 Ca 0.05 0.04 0.08 0.00 -1.01 0.00 0.00 57.07 56.23 1qbt s TYR 59 Cb -0.15 -1.71 -0.04 0.00 -0.11 0.00 0.00 41.96 39.96 1qbt s TYR 59 CO 0.03 0.35 0.12 -0.51 -1.11 0.00 0.00 175.55 174.44 1qbt s ASP 60 N -0.88 4.86 -1.27 2.29 1.01 -1.26 -0.45 116.67 120.97 1qbt s ASP 60 Ca 0.13 -0.61 -0.08 0.00 0.71 0.00 0.00 52.55 52.70 1qbt s ASP 60 Cb -0.11 -0.91 0.01 0.00 1.01 0.00 0.00 42.92 42.92 1qbt s ASP 60 CO 0.02 -0.17 1.11 0.00 0.21 0.00 0.00 175.17 176.34 1qbt n GLN 61 N -1.10 -7.45 -3.58 8.23 6.02 -0.38 -4.90 117.38 114.22 1qbt n GLN 61 Ca -0.05 0.77 -0.36 0.00 -0.01 0.00 0.00 57.00 57.36 1qbt n GLN 61 Cb 0.60 -5.66 -0.06 0.00 1.02 0.00 0.00 30.24 26.14 1qbt n GLN 61 CO 0.00 0.00 0.00 0.42 -1.01 0.00 0.00 177.06 176.47 1qbt s ILE 62 N -3.30 5.10 -0.09 5.09 -1.09 0.24 -4.81 121.20 122.35 1qbt s ILE 62 Ca 0.54 0.56 -0.15 0.00 -2.23 0.00 0.00 60.65 59.38 1qbt s ILE 62 Cb -0.24 -3.65 -0.05 0.00 -1.58 0.00 0.00 42.46 36.94 1qbt s ILE 62 CO 0.68 0.41 0.36 -0.22 -1.23 0.00 0.00 174.94 174.94 1qbt s LEU 63 N -1.57 4.35 0.00 2.97 1.98 -1.26 -0.07 118.68 125.08 1qbt s LEU 63 Ca 0.29 0.74 0.01 0.00 -2.89 0.00 0.00 54.13 52.27 1qbt s LEU 63 Cb -0.15 -2.49 -0.00 0.00 0.66 0.00 0.00 46.19 44.20 1qbt s LEU 63 CO 0.16 0.19 -0.02 -0.51 -1.89 0.00 0.00 176.35 174.27 1qbt s ILE 64 N -0.18 0.18 -0.12 6.68 2.07 0.01 -4.49 121.20 125.34 1qbt s ILE 64 Ca 0.21 -0.20 -0.02 0.00 -1.41 0.00 0.00 60.65 59.23 1qbt s ILE 64 Cb -0.15 -0.18 -0.03 0.00 0.13 0.00 0.00 42.46 42.24 1qbt s ILE 64 CO 0.09 -0.01 -0.04 -1.61 -1.91 0.00 0.00 174.94 171.45 1qbt s GLU 65 N -0.23 3.29 -0.24 3.50 2.02 -0.09 -0.32 118.70 126.63 1qbt s GLU 65 Ca -0.01 -0.51 -0.03 0.00 0.02 0.00 0.00 54.97 54.44 1qbt s GLU 65 Cb -0.02 -2.80 0.08 0.00 0.10 0.00 0.00 34.13 31.49 1qbt s GLU 65 CO -0.00 0.44 0.09 0.42 0.02 0.00 0.00 175.26 176.22 1qbt s ILE 66 N -0.18 0.34 0.00 -1.63 1.01 -0.44 0.36 121.20 120.66 1qbt s ILE 66 Ca 0.03 -0.75 0.00 0.00 0.00 0.00 0.00 60.65 59.93 1qbt s ILE 66 Cb -0.13 -1.09 0.00 0.00 0.01 0.00 0.00 42.46 41.25 1qbt s ILE 66 CO 0.02 -0.48 0.00 0.00 0.00 0.00 0.00 174.94 174.49 1qbt n GLY 68 N 0.00 3.42 3.13 0.00 0.00 -1.26 -4.77 105.19 105.72 1qbt n GLY 68 Ca 0.00 -1.15 -0.33 0.00 0.00 0.00 0.00 46.02 44.53 1qbt n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1qbt s HIS 69 N -0.30 2.84 0.21 1.61 4.02 -1.16 -5.08 115.29 117.43 1qbt s HIS 69 Ca 0.48 -1.65 -0.20 0.00 1.02 0.00 0.00 55.06 54.71 1qbt s HIS 69 Cb 0.27 -1.94 -0.08 0.00 -1.02 0.00 0.00 32.58 29.81 1qbt s HIS 69 CO -0.06 -0.79 0.71 0.15 1.02 0.00 0.00 174.74 175.77 1qbt s LYS 70 N 1.29 4.26 0.03 1.40 1.02 -1.26 -1.33 119.74 125.15 1qbt s LYS 70 Ca 0.04 0.86 -0.04 0.00 0.02 0.00 0.00 55.97 56.86 1qbt s LYS 70 Cb -0.14 -2.93 -0.02 0.00 -0.52 0.00 0.00 37.83 34.23 1qbt s LYS 70 CO -0.11 0.42 0.05 0.00 -0.92 0.00 0.00 175.35 174.79 1qbt s ALA 71 N -1.47 0.05 -0.04 5.17 0.00 0.56 -4.94 121.76 121.09 1qbt s ALA 71 Ca 0.42 -0.64 0.03 0.00 0.00 0.00 0.00 51.96 51.77 1qbt s ALA 71 Cb -0.17 0.22 0.00 0.00 0.00 0.00 0.00 23.12 23.17 1qbt s ALA 71 CO 0.21 -0.29 -0.13 -1.50 0.00 0.00 0.00 175.76 174.06 1qbt s ILE 72 N -2.49 1.12 0.15 0.00 2.07 -1.26 -0.81 121.20 119.97 1qbt s ILE 72 Ca -0.06 -0.53 -0.10 0.00 -1.41 0.00 0.00 60.65 58.54 1qbt s ILE 72 Cb -0.02 -0.98 0.04 0.00 0.13 0.00 0.00 42.46 41.63 1qbt s ILE 72 CO -0.04 0.34 0.51 0.61 -1.91 0.00 0.00 174.94 174.44 1qbt n GLY 73 N 3.31 1.15 3.74 1.50 0.00 0.90 -4.90 105.19 110.89 1qbt n GLY 73 Ca -0.19 -1.09 -0.38 0.00 0.00 0.00 0.00 46.02 44.36 1qbt n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1qbt s THR 74 N -2.39 5.11 -0.06 2.61 2.01 -1.26 -0.59 115.64 121.08 1qbt s THR 74 Ca 0.11 1.02 0.04 0.00 0.31 0.00 0.00 61.69 63.16 1qbt s THR 74 Cb -0.02 -3.84 0.00 0.00 0.01 0.00 0.00 72.50 68.65 1qbt s THR 74 CO 0.05 0.37 -0.16 -0.69 -0.69 0.00 0.00 174.62 173.49 1qbt s VAL 75 N 0.29 1.38 -0.15 3.82 1.01 0.41 -4.56 120.40 122.61 1qbt s VAL 75 Ca 0.27 -0.66 -0.06 0.00 0.00 0.00 0.00 61.98 61.54 1qbt s VAL 75 Cb -0.16 -1.21 -0.04 0.00 0.00 0.00 0.00 36.38 34.98 1qbt s VAL 75 CO 0.12 0.40 0.05 -0.76 0.00 0.00 0.00 175.10 174.91 1qbt s LEU 76 N 0.27 3.78 0.02 3.92 1.43 -0.65 -0.72 118.68 126.72 1qbt s LEU 76 Ca -0.09 0.13 0.08 0.00 -1.03 0.00 0.00 54.13 53.23 1qbt s LEU 76 Cb -0.13 -1.92 -0.03 0.00 0.03 0.00 0.00 46.19 44.14 1qbt s LEU 76 CO 0.03 0.26 -0.24 -0.69 0.23 0.00 0.00 176.35 175.95 1qbt s VAL 77 N -0.15 2.34 -3.99 -1.59 1.01 0.37 0.21 120.40 118.59 1qbt s VAL 77 Ca 0.07 -1.24 0.00 0.00 0.00 0.00 0.00 61.98 60.80 1qbt s VAL 77 Cb -0.12 -1.91 0.00 0.00 0.00 0.00 0.00 36.38 34.35 1qbt s VAL 77 CO 0.01 0.42 0.00 0.61 0.00 0.00 0.00 175.10 176.14 1qbt n GLY 78 N 1.89 -1.12 2.17 4.51 0.00 0.63 -0.71 105.19 112.57 1qbt n GLY 78 Ca -0.17 -1.11 -0.11 0.00 0.00 0.00 0.00 46.02 44.64 1qbt n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1qbt n PRO 79 N 0.00 1.62 -3.13 1.61 -0.04 -1.26 -3.28 135.00 130.52 1qbt n PRO 79 Ca 0.00 -0.86 -0.31 0.00 -0.04 0.00 0.00 63.50 62.29 1qbt n PRO 79 Cb 0.00 -1.95 -0.05 0.00 -0.04 0.00 0.00 33.50 31.46 1qbt n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 1qbt s THR 80 N 1.68 4.79 -0.79 0.52 -1.32 -1.26 -4.98 115.64 114.28 1qbt s THR 80 Ca 0.50 0.69 0.26 0.00 -1.21 0.00 0.00 61.69 61.93 1qbt s THR 80 Cb 0.22 -3.65 0.21 0.00 -1.51 0.00 0.00 72.50 67.77 1qbt s THR 80 CO -0.01 -0.27 1.70 -0.81 -2.21 0.00 0.00 174.62 173.03 1qbt n PRO 81 N -0.62 0.20 -4.08 7.08 -0.04 -1.26 -4.59 135.00 131.69 1qbt n PRO 81 Ca 0.02 0.13 -0.10 0.00 -0.04 0.00 0.00 63.50 63.52 1qbt n PRO 81 Cb 0.53 -1.70 -0.11 0.00 -0.04 0.00 0.00 33.50 32.19 1qbt n PRO 81 CO 0.00 0.00 0.00 0.14 -0.04 0.00 0.00 175.50 175.60 1qbt s VAL 82 N -3.09 0.38 0.13 0.52 -7.23 -1.26 -5.03 120.40 104.82 1qbt s VAL 82 Ca 0.11 -1.45 -0.27 0.00 -1.81 0.00 0.00 61.98 58.56 1qbt s VAL 82 Cb 0.14 -1.04 -0.07 0.00 0.56 0.00 0.00 36.38 35.97 1qbt s VAL 82 CO 0.61 -0.70 0.82 0.20 -0.31 0.00 0.00 175.10 175.72 1qbt s ASN 83 N -2.28 7.39 -0.09 4.85 0.01 -1.26 -4.49 114.94 119.07 1qbt s ASN 83 Ca -0.01 1.66 0.00 0.00 -0.71 0.00 0.00 52.86 53.79 1qbt s ASN 83 Cb -0.01 -2.52 0.02 0.00 0.41 0.00 0.00 41.25 39.15 1qbt s ASN 83 CO -0.04 0.11 -0.07 -0.63 -1.51 0.00 0.00 177.10 174.96 1qbt s ILE 84 N -0.68 0.90 -0.21 0.60 1.01 0.12 -1.46 121.20 121.48 1qbt s ILE 84 Ca 0.39 -0.25 -0.18 0.00 0.00 0.00 0.00 60.65 60.61 1qbt s ILE 84 Cb -0.23 -0.92 -0.03 0.00 0.01 0.00 0.00 42.46 41.29 1qbt s ILE 84 CO 0.27 0.34 0.51 -0.63 0.00 0.00 0.00 174.94 175.42 1qbt s ILE 85 N 1.47 5.11 0.00 2.92 -1.09 -0.12 -0.29 121.20 129.19 1qbt s ILE 85 Ca -0.00 0.93 0.00 0.00 -2.23 0.00 0.00 60.65 59.34 1qbt s ILE 85 Cb -0.13 -3.83 0.00 0.00 -1.58 0.00 0.00 42.46 36.92 1qbt s ILE 85 CO -0.05 0.17 0.00 0.61 -1.23 0.00 0.00 174.94 174.45 1qbt n GLY 86 N 3.94 3.09 0.27 6.18 0.00 -1.25 -0.56 105.19 116.87 1qbt n GLY 86 Ca -0.05 -2.16 0.15 0.00 0.00 0.00 0.00 46.02 43.95 1qbt n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 1qbt h ARG 87 N 0.00 0.00 -0.48 1.61 3.08 0.31 -0.41 114.38 118.50 1qbt h ARG 87 Ca 0.00 0.00 -0.04 0.00 0.07 0.00 0.00 59.98 60.01 1qbt h ARG 87 Cb 0.00 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 30.03 1qbt h ARG 87 CO 0.00 0.10 0.12 -2.95 -1.07 0.00 0.00 179.97 176.17 1qbt h ASN 88 N 0.00 0.66 0.36 7.04 -1.07 -1.75 -1.77 115.58 119.06 1qbt h ASN 88 Ca -0.00 -0.11 -0.29 0.00 0.07 0.00 0.00 56.30 55.97 1qbt h ASN 88 Cb 0.42 -0.17 -0.05 0.00 -2.07 0.00 0.00 38.32 36.44 1qbt h ASN 88 CO 0.01 0.66 -1.88 0.18 0.07 0.00 0.00 177.43 176.47 1qbt n LEU 89 N -4.30 0.60 -0.34 6.14 4.77 -0.66 -3.99 117.00 119.22 1qbt n LEU 89 Ca 0.03 0.28 0.12 0.00 -0.03 0.00 0.00 56.01 56.42 1qbt n LEU 89 Cb 0.21 0.25 0.33 0.00 -2.33 0.00 0.00 43.42 41.88 1qbt n LEU 89 CO 0.39 0.38 1.21 -0.07 -1.33 0.00 0.00 177.39 177.97 1qbt h LEU 90 N 0.00 0.77 -1.35 2.23 4.07 -1.04 0.33 115.31 120.33 1qbt h LEU 90 Ca -0.34 0.08 -0.06 0.00 0.08 0.00 0.00 57.88 57.64 1qbt h LEU 90 Cb 2.01 -0.07 -0.01 0.00 1.08 0.00 0.00 40.66 43.67 1qbt h LEU 90 CO 0.06 0.32 -0.17 0.74 -1.08 0.00 0.00 178.44 178.31 1qbt h THR 91 N 0.78 1.20 0.00 0.22 2.02 -1.48 -1.54 112.91 114.10 1qbt h THR 91 Ca 0.54 -0.88 -0.13 0.00 0.77 0.00 0.00 66.41 66.71 1qbt h THR 91 Cb 0.82 1.29 -0.02 0.00 -1.74 0.00 0.00 68.15 68.50 1qbt h THR 91 CO -0.32 0.27 -0.61 1.56 0.37 0.00 0.00 175.52 176.79 1qbt h GLN 92 N 0.20 0.00 -0.33 6.66 4.20 -0.50 -2.70 115.11 122.65 1qbt h GLN 92 Ca 0.04 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.75 1qbt h GLN 92 Cb 0.44 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.22 1qbt h GLN 92 CO 0.03 0.61 0.00 0.44 -0.67 0.00 0.00 178.83 179.24 1qbt n ILE 93 N -3.38 0.43 -2.37 2.54 -5.35 -0.74 -4.93 119.36 105.56 1qbt n ILE 93 Ca 0.01 -0.50 -0.11 0.00 -0.27 0.00 0.00 62.75 61.88 1qbt n ILE 93 Cb 0.72 0.36 0.00 0.00 -1.74 0.00 0.00 39.64 38.98 1qbt n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1qbt n GLY 94 N 1.17 -0.05 3.80 3.28 0.00 -0.94 -4.99 105.19 107.46 1qbt n GLY 94 Ca 0.15 -0.38 -0.35 0.00 0.00 0.00 0.00 46.02 45.44 1qbt n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1qbt s ALA 95 N -2.67 3.07 0.05 4.61 0.00 -0.62 -5.04 121.76 121.15 1qbt s ALA 95 Ca 0.06 0.55 0.02 0.00 0.00 0.00 0.00 51.96 52.59 1qbt s ALA 95 Cb -0.02 -3.21 -0.03 0.00 0.00 0.00 0.00 23.12 19.86 1qbt s ALA 95 CO 0.07 -0.03 -0.08 0.95 0.00 0.00 0.00 175.76 176.67 1qbt s THR 96 N -1.85 0.57 -0.00 0.00 -4.23 -1.26 -4.83 115.64 104.04 1qbt s THR 96 Ca 0.59 -1.14 0.04 0.00 -1.18 0.00 0.00 61.69 59.99 1qbt s THR 96 Cb -0.16 -0.69 -0.03 0.00 1.34 0.00 0.00 72.50 72.95 1qbt s THR 96 CO 0.21 -0.41 -0.09 -0.22 -0.54 0.00 0.00 174.62 173.58 1qbt s LEU 97 N -1.68 3.07 0.02 4.79 2.96 -1.26 -5.09 118.68 121.49 1qbt s LEU 97 Ca -0.08 -0.17 0.01 0.00 -0.22 0.00 0.00 54.13 53.66 1qbt s LEU 97 Cb -0.09 -1.75 -0.01 0.00 0.50 0.00 0.00 46.19 44.84 1qbt s LEU 97 CO 0.00 0.29 -0.03 0.20 -1.32 0.00 0.00 176.35 175.49 1qbt s ASN 98 N -1.32 0.34 0.00 3.68 0.01 -1.26 -5.29 114.94 111.09 1qbt s ASN 98 Ca 0.16 -0.36 0.00 0.00 -0.71 0.00 0.00 52.86 51.95 1qbt s ASN 98 Cb -0.11 0.05 0.00 0.00 0.41 0.00 0.00 41.25 41.60 1qbt s ASN 98 CO 0.06 -0.18 0.00 2.22 -1.51 0.00 0.00 177.10 177.69