#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 2.96 -0.01 0.54 0.74 -1.26 -5.08 119.66 117.55 1qbt s GLN 2 Ca 0.00 -0.62 0.03 0.00 0.05 0.00 0.00 55.36 54.82 1qbt s GLN 2 Cb 0.00 -2.78 -0.00 0.00 1.10 0.00 0.00 33.01 31.33 1qbt s GLN 2 CO 0.00 0.59 -0.10 0.08 -0.55 0.00 0.00 175.29 175.31 1qbt s VAL 3 N -1.34 0.84 0.65 1.34 1.01 -1.26 -5.15 120.40 116.48 1qbt s VAL 3 Ca 0.28 -0.43 0.05 0.00 0.00 0.00 0.00 61.98 61.88 1qbt s VAL 3 Cb -0.12 -0.71 0.11 0.00 0.00 0.00 0.00 36.38 35.65 1qbt s VAL 3 CO 0.20 0.24 0.89 0.42 0.00 0.00 0.00 175.10 176.86 1qbt s THR 4 N -0.10 2.09 -0.21 3.92 -4.23 -1.26 -5.02 115.64 110.83 1qbt s THR 4 Ca 0.02 -0.83 0.14 0.00 -1.18 0.00 0.00 61.69 59.84 1qbt s THR 4 Cb -0.06 -2.26 0.44 0.00 1.34 0.00 0.00 72.50 71.96 1qbt s THR 4 CO -0.00 0.00 1.33 0.18 -0.54 0.00 0.00 174.62 175.59 1qbt n LEU 5 N -2.52 3.35 0.08 4.79 7.99 -1.26 -4.45 117.00 124.98 1qbt n LEU 5 Ca 0.16 -3.43 -0.13 0.00 -0.01 0.00 0.00 56.01 52.60 1qbt n LEU 5 Cb 0.61 -0.54 -0.06 0.00 -0.11 0.00 0.00 43.42 43.32 1qbt n LEU 5 CO 0.41 1.00 0.13 -0.50 -1.51 0.00 0.00 177.39 176.92 1qbt h TRP 6 N 0.94 0.49 -1.95 -1.77 4.06 -2.07 -3.44 115.95 112.22 1qbt h TRP 6 Ca 0.07 -0.29 -0.52 0.00 2.06 0.00 0.00 58.89 60.21 1qbt h TRP 6 Cb 1.31 -0.05 -0.06 0.00 -1.00 0.00 0.00 29.16 29.37 1qbt h TRP 6 CO 0.58 1.14 -0.51 1.14 -3.56 0.00 0.00 178.44 177.24 1qbt s GLN 7 N -3.07 2.62 0.17 0.49 0.00 -1.26 -5.07 119.66 113.53 1qbt s GLN 7 Ca -0.04 -1.34 -0.29 0.00 -0.00 0.00 0.00 55.36 53.69 1qbt s GLN 7 Cb 0.09 -2.37 -0.07 0.00 0.00 0.00 0.00 33.01 30.65 1qbt s GLN 7 CO 0.86 0.18 0.90 -0.98 0.00 0.00 0.00 175.29 176.25 1qbt s ARG 8 N -3.90 4.73 -0.79 9.60 1.70 -1.26 -4.90 118.95 124.13 1qbt s ARG 8 Ca 0.38 1.39 -0.26 0.00 -0.47 0.00 0.00 55.73 56.76 1qbt s ARG 8 Cb -0.05 -3.32 0.02 0.00 -0.57 0.00 0.00 34.95 31.03 1qbt s ARG 8 CO 0.24 0.41 1.48 -1.25 -1.08 0.00 0.00 175.30 175.11 1qbt s PRO 9 N -0.70 3.12 0.03 3.89 0.04 -1.26 -4.95 135.00 135.18 1qbt s PRO 9 Ca 0.42 -0.29 0.02 0.00 0.04 0.00 0.00 61.00 61.20 1qbt s PRO 9 Cb -0.24 -4.56 -0.04 0.00 0.04 0.00 0.00 34.50 29.70 1qbt s PRO 9 CO 0.30 -2.37 0.01 -0.51 0.04 0.00 0.00 177.00 174.46 1qbt s LEU 10 N 6.55 3.55 0.24 -3.56 1.43 -1.26 -0.97 118.68 124.66 1qbt s LEU 10 Ca 0.46 -0.04 0.00 0.00 -1.03 0.00 0.00 54.13 53.52 1qbt s LEU 10 Cb -0.07 -2.12 -0.05 0.00 0.03 0.00 0.00 46.19 43.98 1qbt s LEU 10 CO 0.09 0.24 0.12 0.68 0.23 0.00 0.00 176.35 177.71 1qbt s VAL 11 N -1.18 0.30 -0.15 -1.59 -7.23 0.50 -4.92 120.40 106.14 1qbt s VAL 11 Ca 0.22 -2.00 -0.13 0.00 -1.81 0.00 0.00 61.98 58.26 1qbt s VAL 11 Cb -0.12 -2.57 -0.05 0.00 0.56 0.00 0.00 36.38 34.20 1qbt s VAL 11 CO 0.14 0.00 0.29 -0.89 -0.31 0.00 0.00 175.10 174.33 1qbt s THR 12 N -3.92 5.30 0.11 5.32 2.01 -1.26 -0.20 115.64 123.00 1qbt s THR 12 Ca 0.38 0.54 0.09 0.00 0.31 0.00 0.00 61.69 63.02 1qbt s THR 12 Cb 0.07 -3.62 -0.04 0.00 0.01 0.00 0.00 72.50 68.92 1qbt s THR 12 CO 0.13 0.42 -0.21 0.27 -0.69 0.00 0.00 174.62 174.54 1qbt s ILE 13 N 0.26 2.68 -0.18 1.82 -4.36 0.61 -1.32 121.20 120.71 1qbt s ILE 13 Ca 0.17 -1.55 -0.01 0.00 -0.26 0.00 0.00 60.65 58.99 1qbt s ILE 13 Cb -0.13 -2.21 -0.00 0.00 1.25 0.00 0.00 42.46 41.37 1qbt s ILE 13 CO 0.04 0.12 -0.11 -0.75 0.24 0.00 0.00 174.94 174.48 1qbt s LYS 14 N -2.06 3.27 -0.05 0.37 2.20 0.42 -0.67 119.74 123.21 1qbt s LYS 14 Ca 0.17 -0.70 -0.03 0.00 -0.36 0.00 0.00 55.97 55.04 1qbt s LYS 14 Cb -0.10 -2.76 0.02 0.00 -1.51 0.00 0.00 37.83 33.47 1qbt s LYS 14 CO 0.09 -0.07 0.12 0.42 -0.36 0.00 0.00 175.35 175.55 1qbt s ILE 15 N 1.06 -0.02 -1.63 5.43 1.01 0.64 -0.38 121.20 127.31 1qbt s ILE 15 Ca -0.00 0.06 0.00 0.00 0.00 0.00 0.00 60.65 60.71 1qbt s ILE 15 Cb -0.15 -0.18 0.00 0.00 0.01 0.00 0.00 42.46 42.14 1qbt s ILE 15 CO -0.03 0.02 0.00 0.61 0.00 0.00 0.00 174.94 175.55 1qbt n GLY 16 N 3.39 -0.24 3.11 6.18 0.00 -1.26 0.64 105.19 117.01 1qbt n GLY 16 Ca -0.17 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.85 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 -0.89 1.35 3.64 -0.02 0.00 -1.26 -4.99 105.19 103.02 1qbt n GLY 17 Ca -0.22 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.49 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 -0.07 2.50 -0.18 1.61 -0.21 0.21 -5.10 119.66 118.42 1qbt s GLN 18 Ca 0.00 -0.81 -0.08 0.00 0.02 0.00 0.00 55.36 54.49 1qbt s GLN 18 Cb 0.00 -2.50 -0.04 0.00 1.00 0.00 0.00 33.01 31.46 1qbt s GLN 18 CO 0.00 0.56 0.07 -0.51 -2.12 0.00 0.00 175.29 173.29 1qbt s LEU 19 N -1.97 3.89 0.27 2.90 1.43 -1.26 -0.26 118.68 123.67 1qbt s LEU 19 Ca 0.22 0.11 0.02 0.00 -1.03 0.00 0.00 54.13 53.45 1qbt s LEU 19 Cb -0.11 -1.99 -0.05 0.00 0.03 0.00 0.00 46.19 44.07 1qbt s LEU 19 CO 0.14 0.18 0.08 -0.54 0.23 0.00 0.00 176.35 176.44 1qbt s LYS 20 N 0.35 1.44 -0.04 1.70 3.01 0.15 -4.98 119.74 121.37 1qbt s LYS 20 Ca 0.04 -1.78 0.04 0.00 -1.01 0.00 0.00 55.97 53.26 1qbt s LYS 20 Cb -0.12 -0.39 -0.03 0.00 -1.01 0.00 0.00 37.83 36.28 1qbt s LYS 20 CO -0.00 -0.26 -0.14 -2.00 0.51 0.00 0.00 175.35 173.46 1qbt s GLU 21 N -4.00 2.48 0.06 1.68 2.12 -1.26 -0.28 118.70 119.51 1qbt s GLU 21 Ca 0.37 -0.71 -0.07 0.00 0.36 0.00 0.00 54.97 54.91 1qbt s GLU 21 Cb 0.08 -2.38 -0.01 0.00 0.26 0.00 0.00 34.13 32.08 1qbt s GLU 21 CO 0.13 0.62 0.15 0.00 -0.54 0.00 0.00 175.26 175.62 1qbt s ALA 22 N -0.77 -0.14 0.02 6.30 0.00 0.72 -4.45 121.76 123.45 1qbt s ALA 22 Ca 0.12 -0.61 -0.22 0.00 0.00 0.00 0.00 51.96 51.26 1qbt s ALA 22 Cb -0.11 0.37 -0.06 0.00 0.00 0.00 0.00 23.12 23.33 1qbt s ALA 22 CO 0.01 -0.43 0.64 -0.51 0.00 0.00 0.00 175.76 175.48 1qbt s LEU 23 N -2.57 4.44 -0.37 0.00 1.43 -0.40 -0.37 118.68 120.84 1qbt s LEU 23 Ca 0.01 1.26 -0.24 0.00 -1.03 0.00 0.00 54.13 54.13 1qbt s LEU 23 Cb 0.03 -3.01 0.01 0.00 0.03 0.00 0.00 46.19 43.25 1qbt s LEU 23 CO -0.08 0.10 0.82 -0.76 0.23 0.00 0.00 176.35 176.66 1qbt s LEU 24 N -0.27 4.10 -0.33 1.79 1.43 -0.14 -0.21 118.68 125.05 1qbt s LEU 24 Ca 0.33 0.41 0.02 0.00 -1.03 0.00 0.00 54.13 53.86 1qbt s LEU 24 Cb -0.19 -3.09 0.10 0.00 0.03 0.00 0.00 46.19 43.04 1qbt s LEU 24 CO 0.19 -0.77 0.06 -0.62 0.23 0.00 0.00 176.35 175.45 1qbt s ASP 25 N 1.85 4.52 0.58 2.29 -1.08 0.11 -4.83 116.67 120.11 1qbt s ASP 25 Ca 0.33 -1.97 0.39 0.00 -0.52 0.00 0.00 52.55 50.78 1qbt s ASP 25 Cb -0.13 -1.38 2.02 0.00 -1.46 0.00 0.00 42.92 41.97 1qbt s ASP 25 CO 0.17 -0.39 2.18 0.71 0.52 0.00 0.00 175.17 178.36 1qbt h THR 26 N 6.57 0.00 -0.01 1.71 1.35 -1.95 -2.11 112.91 118.48 1qbt h THR 26 Ca -0.07 -0.09 0.00 0.00 -0.55 0.00 0.00 66.41 65.70 1qbt h THR 26 Cb 1.02 0.99 0.00 0.00 -1.73 0.00 0.00 68.15 68.43 1qbt h THR 26 CO 0.50 0.00 -0.32 0.61 -0.25 0.00 0.00 175.52 176.06 1qbt n GLY 27 N -0.90 -0.57 3.65 5.82 0.00 -1.26 -4.81 105.19 107.12 1qbt n GLY 27 Ca -0.02 -0.44 -0.35 0.00 0.00 0.00 0.00 46.02 45.22 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 -2.54 3.45 0.10 4.61 0.00 -0.79 -4.98 121.76 121.60 1qbt s ALA 28 Ca 0.22 -0.74 -0.14 0.00 0.00 0.00 0.00 51.96 51.31 1qbt s ALA 28 Cb 0.19 -1.95 -0.10 0.00 0.00 0.00 0.00 23.12 21.26 1qbt s ALA 28 CO 0.55 0.18 1.39 -0.44 0.00 0.00 0.00 175.76 177.44 1qbt h ASP 29 N 6.67 0.80 -2.07 0.00 3.32 -1.88 0.30 116.42 123.56 1qbt h ASP 29 Ca -0.38 -0.51 -0.57 0.00 0.02 0.00 0.00 57.03 55.59 1qbt h ASP 29 Cb 1.16 -0.23 -0.11 0.00 0.22 0.00 0.00 39.33 40.38 1qbt h ASP 29 CO 0.71 1.15 -0.64 -1.81 -1.72 0.00 0.00 179.24 176.93 1qbt s ASP 30 N -6.67 4.27 -0.02 6.45 1.01 -1.26 -1.47 116.67 118.97 1qbt s ASP 30 Ca -0.12 -0.85 -0.19 0.00 0.71 0.00 0.00 52.55 52.10 1qbt s ASP 30 Cb 0.09 -0.63 -0.05 0.00 1.01 0.00 0.00 42.92 43.34 1qbt s ASP 30 CO 0.85 -0.11 0.55 -0.89 0.21 0.00 0.00 175.17 175.78 1qbt s THR 31 N -2.44 4.97 -0.08 -1.27 2.01 -1.26 -3.75 115.64 113.83 1qbt s THR 31 Ca 0.33 1.13 -0.01 0.00 0.31 0.00 0.00 61.69 63.45 1qbt s THR 31 Cb -0.03 -3.88 0.03 0.00 0.01 0.00 0.00 72.50 68.62 1qbt s THR 31 CO 0.19 0.42 -0.01 -0.69 -0.69 0.00 0.00 174.62 173.84 1qbt s VAL 32 N -0.17 0.50 0.10 3.82 1.01 -0.16 -0.75 120.40 124.74 1qbt s VAL 32 Ca 0.29 0.04 0.06 0.00 0.00 0.00 0.00 61.98 62.37 1qbt s VAL 32 Cb -0.17 -0.63 -0.04 0.00 0.00 0.00 0.00 36.38 35.53 1qbt s VAL 32 CO 0.15 0.28 -0.08 -0.76 0.00 0.00 0.00 175.10 174.70 1qbt s LEU 33 N 1.91 3.14 1.12 3.92 1.43 0.92 -0.06 118.68 131.05 1qbt s LEU 33 Ca 0.05 -0.33 -0.12 0.00 -1.03 0.00 0.00 54.13 52.70 1qbt s LEU 33 Cb -0.12 -1.91 0.26 0.00 0.03 0.00 0.00 46.19 44.44 1qbt s LEU 33 CO -0.06 0.18 1.05 -1.61 0.23 0.00 0.00 176.35 176.14 1qbt s GLU 34 N -2.18 -0.55 0.14 1.70 2.02 -1.25 -0.52 118.70 118.06 1qbt s GLU 34 Ca 0.22 0.92 -0.33 0.00 0.02 0.00 0.00 54.97 55.79 1qbt s GLU 34 Cb -0.11 -1.59 -0.13 0.00 0.10 0.00 0.00 34.13 32.40 1qbt s GLU 34 CO 0.14 -3.50 1.65 0.39 0.02 0.00 0.00 175.26 173.96 1qbt n GLU 35 N -4.77 2.29 -3.90 1.61 -0.58 -1.11 -4.37 120.64 109.81 1qbt n GLU 35 Ca 0.04 0.83 -0.08 0.00 -0.42 0.00 0.00 57.16 57.53 1qbt n GLU 35 Cb 0.54 -2.62 -0.03 0.00 -0.57 0.00 0.00 31.44 28.76 1qbt n GLU 35 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 1qbt s MET 36 N 1.38 1.76 -0.23 3.49 0.23 -1.26 -5.04 119.30 119.64 1qbt s MET 36 Ca 0.80 -1.13 -0.17 0.00 -1.03 0.00 0.00 55.69 54.15 1qbt s MET 36 Cb -0.64 0.57 -0.03 0.00 -1.53 0.00 0.00 34.83 33.19 1qbt s MET 36 CO 0.38 -0.79 0.48 -1.12 -2.03 0.00 0.00 175.02 171.94 1qbt s SER 37 N -2.97 6.47 0.26 -1.18 0.01 -1.26 -5.05 113.70 109.97 1qbt s SER 37 Ca 0.15 0.56 0.08 0.00 1.31 0.00 0.00 55.95 58.05 1qbt s SER 37 Cb -0.04 -2.27 -0.04 0.00 0.21 0.00 0.00 66.02 63.88 1qbt s SER 37 CO 0.08 -0.19 0.10 -0.76 0.41 0.00 0.00 173.24 172.88 1qbt s LEU 38 N 1.81 3.53 0.71 2.44 2.01 -1.26 -4.94 118.68 122.98 1qbt s LEU 38 Ca 0.21 -0.43 -0.06 0.00 0.01 0.00 0.00 54.13 53.86 1qbt s LEU 38 Cb -0.15 -2.06 0.07 0.00 0.01 0.00 0.00 46.19 44.05 1qbt s LEU 38 CO 0.09 -0.02 1.01 -2.16 1.01 0.00 0.00 176.35 176.29 1qbt s PRO 39 N -3.74 2.14 0.29 1.29 0.04 -1.26 -5.01 135.00 128.74 1qbt s PRO 39 Ca 0.32 -0.33 0.00 0.00 0.04 0.00 0.00 61.00 61.03 1qbt s PRO 39 Cb -0.07 -2.18 0.00 0.00 0.04 0.00 0.00 34.50 32.28 1qbt s PRO 39 CO 0.23 -1.26 0.00 0.41 0.04 0.00 0.00 177.00 176.42 1qbt n GLY 40 N -2.91 -1.78 3.83 0.56 0.00 -1.26 -4.97 105.19 98.65 1qbt n GLY 40 Ca 0.09 -1.90 -0.22 0.00 0.00 0.00 0.00 46.02 43.99 1qbt n GLY 40 CO 0.00 0.00 0.00 1.09 0.00 0.00 0.00 173.32 174.41 1qbt s ARG 41 N 0.00 2.89 0.30 1.61 1.04 -1.26 -5.11 118.95 118.43 1qbt s ARG 41 Ca 0.00 -1.10 0.02 0.00 -1.04 0.00 0.00 55.73 53.61 1qbt s ARG 41 Cb 0.00 -2.55 -0.02 0.00 -2.04 0.00 0.00 34.95 30.34 1qbt s ARG 41 CO 0.00 0.34 0.31 1.67 -0.04 0.00 0.00 175.30 177.59 1qbt s TRP 42 N -2.16 1.35 0.12 5.89 1.48 -1.26 -4.60 118.94 119.75 1qbt s TRP 42 Ca 0.34 -1.44 0.04 0.00 -1.06 0.00 0.00 56.10 53.98 1qbt s TRP 42 Cb -0.07 -0.45 -0.04 0.00 -1.16 0.00 0.00 33.47 31.75 1qbt s TRP 42 CO 0.25 -0.90 -0.11 0.15 -4.06 0.00 0.00 176.95 172.28 1qbt s LYS 43 N -3.52 0.97 0.59 3.25 1.02 -0.72 -4.88 119.74 116.45 1qbt s LYS 43 Ca 0.36 -1.30 -0.13 0.00 0.02 0.00 0.00 55.97 54.92 1qbt s LYS 43 Cb 0.02 -0.62 -0.04 0.00 -0.52 0.00 0.00 37.83 36.67 1qbt s LYS 43 CO 0.21 0.09 1.02 -1.25 -0.92 0.00 0.00 175.35 174.51 1qbt s PRO 44 N -3.21 3.57 0.14 -1.68 0.04 -1.26 0.78 135.00 133.38 1qbt s PRO 44 Ca 0.11 0.91 -0.25 0.00 0.04 0.00 0.00 61.00 61.81 1qbt s PRO 44 Cb -0.01 -2.08 0.07 0.00 0.04 0.00 0.00 34.50 32.52 1qbt s PRO 44 CO 0.01 -0.59 0.87 -1.59 0.04 0.00 0.00 177.00 175.74 1qbt s LYS 45 N -4.64 1.21 -0.09 4.56 -2.85 -0.08 -4.72 119.74 113.14 1qbt s LYS 45 Ca 0.58 -0.61 0.01 0.00 -1.00 0.00 0.00 55.97 54.95 1qbt s LYS 45 Cb -0.12 0.45 -0.03 0.00 -2.06 0.00 0.00 37.83 36.08 1qbt s LYS 45 CO 0.44 -0.55 -0.10 -1.64 0.10 0.00 0.00 175.35 173.61 1qbt s MET 46 N -3.39 2.92 0.32 1.78 -1.94 -1.26 0.47 119.30 118.20 1qbt s MET 46 Ca 0.09 -0.61 0.08 0.00 -1.71 0.00 0.00 55.69 53.54 1qbt s MET 46 Cb -0.02 -2.58 -0.06 0.00 2.01 0.00 0.00 34.83 34.18 1qbt s MET 46 CO -0.01 0.51 -0.07 0.96 -0.01 0.00 0.00 175.02 176.40 1qbt s ILE 47 N -0.41 1.91 0.24 2.53 -4.36 0.75 -4.94 121.20 116.93 1qbt s ILE 47 Ca 0.05 -2.15 0.11 0.00 -0.26 0.00 0.00 60.65 58.40 1qbt s ILE 47 Cb -0.12 -2.58 -0.05 0.00 1.25 0.00 0.00 42.46 40.96 1qbt s ILE 47 CO 0.02 -0.23 -0.17 -0.83 0.24 0.00 0.00 174.94 173.97 1qbt s GLY 48 N -3.53 1.79 0.00 6.27 0.00 -1.26 -0.03 107.32 110.56 1qbt s GLY 48 Ca 0.31 -1.73 0.00 0.00 0.00 0.00 0.00 44.72 43.30 1qbt s GLY 48 CO 0.14 -1.79 0.00 0.61 0.00 0.00 0.00 173.10 172.06 1qbt n GLY 49 N -0.34 4.82 3.77 0.20 0.00 0.57 -4.97 105.19 109.24 1qbt n GLY 49 Ca -0.08 -0.93 -0.39 0.00 0.00 0.00 0.00 46.02 44.62 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 0.42 4.42 0.00 -0.61 1.01 -1.26 -3.51 121.20 121.66 1qbt s ILE 50 Ca 0.00 1.70 0.00 0.00 0.00 0.00 0.00 60.65 62.35 1qbt s ILE 50 Cb 0.00 -4.14 0.00 0.00 0.01 0.00 0.00 42.46 38.33 1qbt s ILE 50 CO 0.00 0.50 0.00 0.61 0.00 0.00 0.00 174.94 176.05 1qbt n GLY 51 N 1.71 2.65 0.00 6.18 0.00 -1.26 -4.95 105.19 109.52 1qbt n GLY 51 Ca -0.05 -0.60 0.00 0.00 0.00 0.00 0.00 46.02 45.36 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 0.00 -0.46 3.90 -0.02 0.00 -1.23 -5.12 105.19 102.26 1qbt n GLY 52 Ca 0.00 -0.57 -0.33 0.00 0.00 0.00 0.00 46.02 45.12 1qbt n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1qbt s PHE 53 N -4.00 3.55 0.14 1.61 0.40 -1.26 -0.32 117.98 118.10 1qbt s PHE 53 Ca 0.00 0.37 0.09 0.00 -0.60 0.00 0.00 56.93 56.79 1qbt s PHE 53 Cb 0.00 -1.85 -0.04 0.00 0.51 0.00 0.00 43.02 41.65 1qbt s PHE 53 CO 0.00 0.62 -0.20 0.96 0.70 0.00 0.00 175.22 177.30 1qbt s ILE 54 N -1.37 1.86 0.02 0.64 -4.36 0.96 -4.95 121.20 114.01 1qbt s ILE 54 Ca 0.29 -1.77 -0.05 0.00 -0.26 0.00 0.00 60.65 58.87 1qbt s ILE 54 Cb -0.13 -1.77 -0.05 0.00 1.25 0.00 0.00 42.46 41.77 1qbt s ILE 54 CO 0.20 -0.16 0.26 -0.75 0.24 0.00 0.00 174.94 174.72 1qbt s LYS 55 N -2.37 3.54 0.12 0.37 2.20 -1.26 -0.18 119.74 122.16 1qbt s LYS 55 Ca 0.12 -0.17 -0.06 0.00 -0.36 0.00 0.00 55.97 55.51 1qbt s LYS 55 Cb -0.08 -3.05 -0.02 0.00 -1.51 0.00 0.00 37.83 33.17 1qbt s LYS 55 CO 0.06 0.63 0.16 0.54 -0.36 0.00 0.00 175.35 176.38 1qbt s VAL 56 N -1.36 0.12 -0.15 4.02 0.11 0.18 -4.51 120.40 118.79 1qbt s VAL 56 Ca 0.30 -1.50 -0.07 0.00 -2.93 0.00 0.00 61.98 57.77 1qbt s VAL 56 Cb -0.13 -1.69 -0.04 0.00 -1.53 0.00 0.00 36.38 32.99 1qbt s VAL 56 CO 0.19 -0.54 0.08 -0.13 -3.33 0.00 0.00 175.10 171.36 1qbt s ARG 57 N -3.95 3.72 -0.30 1.54 0.52 -0.03 -0.90 118.95 119.55 1qbt s ARG 57 Ca 0.14 -0.29 -0.16 0.00 -0.52 0.00 0.00 55.73 54.90 1qbt s ARG 57 Cb 0.05 -3.17 -0.02 0.00 0.52 0.00 0.00 34.95 32.33 1qbt s ARG 57 CO -0.04 0.46 0.42 -1.14 0.02 0.00 0.00 175.30 175.02 1qbt s GLN 58 N -0.16 3.84 -0.14 3.54 0.74 0.23 -0.60 119.66 127.12 1qbt s GLN 58 Ca 0.08 -0.07 -0.03 0.00 0.05 0.00 0.00 55.36 55.39 1qbt s GLN 58 Cb -0.12 -3.72 -0.03 0.00 1.10 0.00 0.00 33.01 30.24 1qbt s GLN 58 CO 0.01 -0.42 -0.03 0.71 -0.55 0.00 0.00 175.29 175.01 1qbt s TYR 59 N 2.16 3.05 0.33 1.67 1.51 -0.31 -1.75 117.35 124.01 1qbt s TYR 59 Ca 0.16 -0.17 0.07 0.00 -1.01 0.00 0.00 57.07 56.11 1qbt s TYR 59 Cb -0.16 -1.92 -0.01 0.00 -0.11 0.00 0.00 41.96 39.76 1qbt s TYR 59 CO 0.11 0.08 0.45 -0.51 -1.11 0.00 0.00 175.55 174.58 1qbt s ASP 60 N 0.07 5.93 -1.53 2.29 1.11 -1.26 -1.08 116.67 122.20 1qbt s ASP 60 Ca 0.00 -0.20 -0.15 0.00 0.18 0.00 0.00 52.55 52.38 1qbt s ASP 60 Cb -0.13 -1.23 0.11 0.00 1.07 0.00 0.00 42.92 42.74 1qbt s ASP 60 CO 0.03 -0.42 0.75 0.00 1.18 0.00 0.00 175.17 176.71 1qbt n GLN 61 N -1.61 -3.86 -2.93 8.23 1.13 -1.06 -4.91 117.38 112.37 1qbt n GLN 61 Ca -0.00 0.46 -0.41 0.00 -1.94 0.00 0.00 57.00 55.11 1qbt n GLN 61 Cb 0.58 -5.23 -0.04 0.00 0.11 0.00 0.00 30.24 25.66 1qbt n GLN 61 CO 0.00 0.00 0.00 0.42 -1.44 0.00 0.00 177.06 176.04 1qbt s ILE 62 N -3.17 4.99 -0.12 5.09 -1.09 0.12 -4.72 121.20 122.29 1qbt s ILE 62 Ca 0.62 1.66 -0.29 0.00 -2.23 0.00 0.00 60.65 60.41 1qbt s ILE 62 Cb -0.33 -4.14 -0.01 0.00 -1.58 0.00 0.00 42.46 36.40 1qbt s ILE 62 CO 0.77 0.22 1.01 -0.22 -1.23 0.00 0.00 174.94 175.49 1qbt s LEU 63 N 0.87 4.23 0.00 2.97 2.96 -1.26 0.13 118.68 128.59 1qbt s LEU 63 Ca 0.43 1.52 0.07 0.00 -0.22 0.00 0.00 54.13 55.92 1qbt s LEU 63 Cb -0.19 -3.55 -0.03 0.00 0.50 0.00 0.00 46.19 42.92 1qbt s LEU 63 CO 0.22 -0.47 -0.20 -0.63 -1.32 0.00 0.00 176.35 173.94 1qbt s ILE 64 N 2.13 2.60 -0.34 6.68 1.09 0.19 -4.48 121.20 129.06 1qbt s ILE 64 Ca 0.48 -1.08 -0.04 0.00 -1.10 0.00 0.00 60.65 58.92 1qbt s ILE 64 Cb -0.18 -2.02 0.06 0.00 -1.06 0.00 0.00 42.46 39.26 1qbt s ILE 64 CO 0.17 0.46 0.09 -1.61 -0.10 0.00 0.00 174.94 173.95 1qbt s GLU 65 N -1.04 2.40 -0.22 2.79 2.02 0.49 -0.07 118.70 125.07 1qbt s GLU 65 Ca 0.12 -1.37 -0.09 0.00 0.02 0.00 0.00 54.97 53.65 1qbt s GLU 65 Cb -0.10 -3.38 -0.05 0.00 0.10 0.00 0.00 34.13 30.70 1qbt s GLU 65 CO 0.02 -0.75 0.12 0.42 0.02 0.00 0.00 175.26 175.09 1qbt s ILE 66 N 1.28 5.09 0.00 -1.63 1.01 0.71 -0.44 121.20 127.22 1qbt s ILE 66 Ca -0.01 0.08 0.00 0.00 0.00 0.00 0.00 60.65 60.72 1qbt s ILE 66 Cb -0.21 -3.35 0.00 0.00 0.01 0.00 0.00 42.46 38.92 1qbt s ILE 66 CO -0.00 0.38 0.00 0.00 0.00 0.00 0.00 174.94 175.32 1qbt n GLY 68 N 0.00 0.82 3.64 0.00 0.00 -1.26 -4.96 105.19 103.43 1qbt n GLY 68 Ca 0.00 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.66 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 0.00 3.29 0.41 1.61 4.02 0.11 -5.04 115.29 119.69 1qbt s HIS 69 Ca 0.00 0.15 -0.18 0.00 1.02 0.00 0.00 55.06 56.05 1qbt s HIS 69 Cb 0.00 -2.21 -0.10 0.00 -1.02 0.00 0.00 32.58 29.25 1qbt s HIS 69 CO 0.00 0.08 0.88 0.15 1.02 0.00 0.00 174.74 176.86 1qbt s LYS 70 N 0.87 4.08 0.01 1.40 1.02 -1.26 -0.21 119.74 125.65 1qbt s LYS 70 Ca 0.06 0.90 -0.20 0.00 0.02 0.00 0.00 55.97 56.76 1qbt s LYS 70 Cb -0.13 -2.27 0.04 0.00 -0.52 0.00 0.00 37.83 34.95 1qbt s LYS 70 CO 0.03 -0.01 0.45 0.00 -0.92 0.00 0.00 175.35 174.90 1qbt s ALA 71 N -2.20 -1.14 -0.11 5.17 0.00 0.90 -4.90 121.76 119.48 1qbt s ALA 71 Ca 0.58 0.53 0.01 0.00 0.00 0.00 0.00 51.96 53.09 1qbt s ALA 71 Cb -0.10 0.23 0.02 0.00 0.00 0.00 0.00 23.12 23.27 1qbt s ALA 71 CO 0.19 -0.40 -0.13 0.42 0.00 0.00 0.00 175.76 175.84 1qbt s ILE 72 N -1.96 1.36 0.06 0.00 1.01 -1.26 0.53 121.20 120.94 1qbt s ILE 72 Ca -0.08 -0.54 -0.01 0.00 0.00 0.00 0.00 60.65 60.02 1qbt s ILE 72 Cb -0.02 -1.28 0.00 0.00 0.01 0.00 0.00 42.46 41.18 1qbt s ILE 72 CO 0.02 0.42 0.10 0.61 0.00 0.00 0.00 174.94 176.08 1qbt n GLY 73 N 4.46 2.64 3.80 6.18 0.00 0.12 -4.84 105.19 117.55 1qbt n GLY 73 Ca -0.17 -1.32 -0.39 0.00 0.00 0.00 0.00 46.02 44.14 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 -2.60 4.76 0.12 2.61 2.01 -1.26 0.11 115.64 121.40 1qbt s THR 74 Ca 0.04 1.25 0.09 0.00 0.31 0.00 0.00 61.69 63.38 1qbt s THR 74 Cb -0.00 -3.92 -0.04 0.00 0.01 0.00 0.00 72.50 68.55 1qbt s THR 74 CO 0.03 0.52 -0.21 0.68 -0.69 0.00 0.00 174.62 174.95 1qbt s VAL 75 N -0.88 1.80 -0.10 3.82 -7.23 -0.24 -4.58 120.40 112.99 1qbt s VAL 75 Ca 0.30 -1.66 -0.02 0.00 -1.81 0.00 0.00 61.98 58.78 1qbt s VAL 75 Cb -0.19 -1.67 -0.03 0.00 0.56 0.00 0.00 36.38 35.04 1qbt s VAL 75 CO 0.19 -0.11 0.01 -0.76 -0.31 0.00 0.00 175.10 174.12 1qbt s LEU 76 N -2.11 3.62 -0.10 1.32 1.02 0.07 -1.16 118.68 121.33 1qbt s LEU 76 Ca 0.09 0.14 0.03 0.00 0.02 0.00 0.00 54.13 54.42 1qbt s LEU 76 Cb -0.09 -1.84 0.01 0.00 0.02 0.00 0.00 46.19 44.29 1qbt s LEU 76 CO 0.05 0.36 -0.18 -0.69 0.02 0.00 0.00 176.35 175.92 1qbt s VAL 77 N -0.77 1.61 0.00 -1.59 1.01 0.23 -0.06 120.40 120.84 1qbt s VAL 77 Ca 0.12 -0.74 0.00 0.00 0.00 0.00 0.00 61.98 61.36 1qbt s VAL 77 Cb -0.12 -1.44 0.00 0.00 0.00 0.00 0.00 36.38 34.82 1qbt s VAL 77 CO 0.02 0.46 0.00 0.61 0.00 0.00 0.00 175.10 176.20 1qbt n GLY 78 N 3.90 0.80 2.20 4.51 0.00 0.33 -0.85 105.19 116.08 1qbt n GLY 78 Ca -0.20 -0.70 -0.22 0.00 0.00 0.00 0.00 46.02 44.90 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 2.56 -3.00 1.61 -0.04 -1.26 -2.73 135.00 132.14 1qbt n PRO 79 Ca 0.00 -1.69 -0.34 0.00 -0.04 0.00 0.00 63.50 61.43 1qbt n PRO 79 Cb 0.00 -2.21 -0.06 0.00 -0.04 0.00 0.00 33.50 31.19 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 0.29 4.51 0.47 0.52 -1.32 -1.26 -4.95 115.64 113.90 1qbt s THR 80 Ca 0.65 1.30 0.21 0.00 -1.21 0.00 0.00 61.69 62.64 1qbt s THR 80 Cb 0.30 -3.74 0.25 0.00 -1.51 0.00 0.00 72.50 67.81 1qbt s THR 80 CO -0.07 -0.06 2.07 -0.65 -2.21 0.00 0.00 174.62 173.71 1qbt h PRO 81 N 2.63 0.00 -3.62 7.08 0.11 -1.98 -3.42 132.00 132.80 1qbt h PRO 81 Ca -0.48 0.00 -0.16 0.00 0.11 0.00 0.00 66.00 65.47 1qbt h PRO 81 Cb 1.18 0.00 -0.22 0.00 0.11 0.00 0.00 31.00 32.08 1qbt h PRO 81 CO 0.64 0.12 -0.56 0.08 -0.21 0.00 0.00 178.00 178.07 1qbt s VAL 82 N -4.55 0.08 0.19 3.15 1.01 -1.26 -5.04 120.40 113.97 1qbt s VAL 82 Ca -0.04 -0.65 -0.30 0.00 0.00 0.00 0.00 61.98 60.99 1qbt s VAL 82 Cb 0.15 -0.35 -0.08 0.00 0.00 0.00 0.00 36.38 36.10 1qbt s VAL 82 CO 0.64 -0.36 0.97 0.20 0.00 0.00 0.00 175.10 176.55 1qbt s ASN 83 N -1.20 7.53 -0.09 3.32 0.01 -1.26 -4.57 114.94 118.69 1qbt s ASN 83 Ca -0.13 1.92 0.02 0.00 -0.71 0.00 0.00 52.86 53.97 1qbt s ASN 83 Cb -0.07 -2.60 0.01 0.00 0.41 0.00 0.00 41.25 39.00 1qbt s ASN 83 CO 0.01 0.02 -0.16 -0.63 -1.51 0.00 0.00 177.10 174.83 1qbt s ILE 84 N -0.64 1.43 -0.25 0.60 1.01 0.91 -1.28 121.20 122.99 1qbt s ILE 84 Ca 0.44 -0.64 -0.12 0.00 0.00 0.00 0.00 60.65 60.33 1qbt s ILE 84 Cb -0.26 -1.29 -0.05 0.00 0.01 0.00 0.00 42.46 40.88 1qbt s ILE 84 CO 0.32 0.42 0.25 -0.63 0.00 0.00 0.00 174.94 175.30 1qbt s ILE 85 N 0.70 5.28 0.48 2.92 -1.09 0.70 -0.99 121.20 129.20 1qbt s ILE 85 Ca -0.13 0.34 0.01 0.00 -2.23 0.00 0.00 60.65 58.63 1qbt s ILE 85 Cb -0.16 -3.58 0.01 0.00 -1.58 0.00 0.00 42.46 37.14 1qbt s ILE 85 CO 0.03 0.27 0.06 0.61 -1.23 0.00 0.00 174.94 174.68 1qbt n GLY 86 N 4.54 3.48 0.41 6.18 0.00 -1.25 -0.71 105.19 117.84 1qbt n GLY 86 Ca -0.12 -2.35 0.21 0.00 0.00 0.00 0.00 46.02 43.76 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 0.39 -0.29 1.61 3.08 -0.29 0.30 114.38 119.18 1qbt h ARG 87 Ca -0.38 -0.02 0.08 0.00 0.07 0.00 0.00 59.98 59.73 1qbt h ARG 87 Cb 1.19 -0.09 -0.01 0.00 0.08 0.00 0.00 29.97 31.14 1qbt h ARG 87 CO 0.63 0.26 0.28 -2.95 -1.07 0.00 0.00 179.97 177.12 1qbt h ASN 88 N 0.40 0.00 0.00 7.04 7.08 -1.50 -1.46 115.58 127.14 1qbt h ASN 88 Ca 0.53 0.00 -0.18 0.00 -3.08 0.00 0.00 56.30 53.57 1qbt h ASN 88 Cb 1.35 0.00 -0.03 0.00 -2.08 0.00 0.00 38.32 37.56 1qbt h ASN 88 CO -0.23 0.00 -2.05 0.18 -2.08 0.00 0.00 177.43 173.25 1qbt n LEU 89 N -3.93 0.00 0.14 6.14 4.77 0.95 -4.39 117.00 120.67 1qbt n LEU 89 Ca 0.04 0.00 0.03 0.00 -0.03 0.00 0.00 56.01 56.06 1qbt n LEU 89 Cb 0.44 0.24 0.43 0.00 -2.33 0.00 0.00 43.42 42.19 1qbt n LEU 89 CO 0.30 0.24 0.92 -0.07 -1.33 0.00 0.00 177.39 177.45 1qbt h LEU 90 N 0.00 0.18 -1.64 2.23 3.38 -0.67 0.17 115.31 118.96 1qbt h LEU 90 Ca -0.27 -0.03 -0.03 0.00 0.09 0.00 0.00 57.88 57.64 1qbt h LEU 90 Cb 1.54 -0.05 -0.00 0.00 0.09 0.00 0.00 40.66 42.24 1qbt h LEU 90 CO 0.01 0.32 -0.16 0.71 0.09 0.00 0.00 178.44 179.42 1qbt h THR 91 N 0.19 0.54 0.00 0.22 1.35 -1.49 -0.09 112.91 113.63 1qbt h THR 91 Ca 0.04 -0.74 -0.25 0.00 -0.55 0.00 0.00 66.41 64.91 1qbt h THR 91 Cb 0.32 1.50 -0.04 0.00 -1.73 0.00 0.00 68.15 68.19 1qbt h THR 91 CO 0.02 0.15 -1.45 1.56 -0.25 0.00 0.00 175.52 175.55 1qbt h GLN 92 N 0.00 0.00 -0.00 4.72 4.20 -1.19 -2.95 115.11 119.89 1qbt h GLN 92 Ca -0.00 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.71 1qbt h GLN 92 Cb 0.48 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.26 1qbt h GLN 92 CO 0.02 0.61 -0.00 0.44 -0.67 0.00 0.00 178.83 179.23 1qbt n ILE 93 N -3.12 0.00 -1.55 2.54 -5.35 -0.93 -4.91 119.36 106.04 1qbt n ILE 93 Ca -0.11 -0.01 -0.03 0.00 -0.27 0.00 0.00 62.75 62.33 1qbt n ILE 93 Cb 0.99 -0.47 -0.01 0.00 -1.74 0.00 0.00 39.64 38.41 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 1.01 0.43 3.77 3.28 0.00 -0.91 -4.98 105.19 107.79 1qbt n GLY 94 Ca 0.24 -0.87 -0.40 0.00 0.00 0.00 0.00 46.02 44.99 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 -2.12 3.32 0.13 4.61 0.00 -0.10 -5.01 121.76 122.59 1qbt s ALA 95 Ca 0.00 1.28 0.09 0.00 0.00 0.00 0.00 51.96 53.33 1qbt s ALA 95 Cb 0.00 -3.50 -0.04 0.00 0.00 0.00 0.00 23.12 19.58 1qbt s ALA 95 CO 0.00 -0.84 -0.22 0.95 0.00 0.00 0.00 175.76 175.66 1qbt s THR 96 N -1.23 1.90 -0.16 0.00 -4.23 -1.26 -4.85 115.64 105.81 1qbt s THR 96 Ca 0.55 -1.72 -0.02 0.00 -1.18 0.00 0.00 61.69 59.33 1qbt s THR 96 Cb -0.39 -1.76 -0.02 0.00 1.34 0.00 0.00 72.50 71.67 1qbt s THR 96 CO 0.51 -0.09 -0.07 -0.22 -0.54 0.00 0.00 174.62 174.20 1qbt s LEU 97 N -2.18 2.97 -0.01 4.79 2.96 -1.26 -5.08 118.68 120.87 1qbt s LEU 97 Ca 0.11 -0.27 0.05 0.00 -0.22 0.00 0.00 54.13 53.81 1qbt s LEU 97 Cb -0.09 -1.71 -0.03 0.00 0.50 0.00 0.00 46.19 44.86 1qbt s LEU 97 CO 0.06 0.12 -0.16 0.20 -1.32 0.00 0.00 176.35 175.25 1qbt s ASN 98 N 0.63 3.93 0.00 3.68 0.01 -1.26 -5.29 114.94 116.63 1qbt s ASN 98 Ca -0.04 -0.30 0.00 0.00 -0.71 0.00 0.00 52.86 51.81 1qbt s ASN 98 Cb -0.15 -0.74 0.00 0.00 0.41 0.00 0.00 41.25 40.77 1qbt s ASN 98 CO 0.03 0.30 0.00 2.22 -1.51 0.00 0.00 177.10 178.14