#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1aaq s GLN 2 N 0.00 4.25 -0.19 0.54 0.74 -1.26 -5.08 119.66 118.66 1aaq s GLN 2 Ca 0.00 0.49 -0.04 0.00 0.05 0.00 0.00 55.36 55.86 1aaq s GLN 2 Cb 0.00 -3.37 -0.02 0.00 1.10 0.00 0.00 33.01 30.72 1aaq s GLN 2 CO 0.00 0.32 -0.04 0.42 -0.55 0.00 0.00 175.29 175.43 1aaq s ILE 3 N 0.09 3.57 0.45 -2.34 1.01 -1.26 -5.13 121.20 117.60 1aaq s ILE 3 Ca 0.26 -0.45 0.00 0.00 0.00 0.00 0.00 60.65 60.47 1aaq s ILE 3 Cb -0.16 -2.60 -0.00 0.00 0.01 0.00 0.00 42.46 39.71 1aaq s ILE 3 CO 0.12 0.45 0.67 0.42 0.00 0.00 0.00 174.94 176.60 1aaq s THR 4 N 1.00 3.97 -0.35 2.92 -4.23 -1.26 -5.03 115.64 112.66 1aaq s THR 4 Ca 0.00 -0.50 0.07 0.00 -1.18 0.00 0.00 61.69 60.08 1aaq s THR 4 Cb -0.15 -3.47 0.56 0.00 1.34 0.00 0.00 72.50 70.79 1aaq s THR 4 CO 0.01 -0.33 1.62 0.18 -0.54 0.00 0.00 174.62 175.56 1aaq n LEU 5 N -2.08 5.06 0.24 4.79 7.99 -1.26 -4.38 117.00 127.36 1aaq n LEU 5 Ca 0.01 -3.75 0.13 0.00 -0.01 0.00 0.00 56.01 52.40 1aaq n LEU 5 Cb 0.58 -0.71 0.51 0.00 -0.11 0.00 0.00 43.42 43.69 1aaq n LEU 5 CO 0.47 1.21 0.87 -0.50 -1.51 0.00 0.00 177.39 177.93 1aaq h TRP 6 N 1.01 0.00 -1.99 -1.77 4.06 -2.06 -3.44 115.95 111.76 1aaq h TRP 6 Ca 0.37 0.00 -0.59 0.00 2.06 0.00 0.00 58.89 60.73 1aaq h TRP 6 Cb 2.07 0.00 -0.13 0.00 -1.00 0.00 0.00 29.16 30.10 1aaq h TRP 6 CO 1.24 0.12 -0.63 -0.65 -3.56 0.00 0.00 178.44 174.97 1aaq s GLN 7 N -3.60 1.84 0.26 0.49 -1.52 -1.26 -5.10 119.66 110.76 1aaq s GLN 7 Ca 0.01 -2.01 -0.30 0.00 -1.95 0.00 0.00 55.36 51.11 1aaq s GLN 7 Cb 0.09 -1.50 -0.11 0.00 -0.22 0.00 0.00 33.01 31.27 1aaq s GLN 7 CO 0.61 -0.01 1.55 1.03 -0.25 0.00 0.00 175.29 178.21 1aaq s ARG 8 N -3.71 4.18 -1.09 2.91 0.52 -1.26 -4.89 118.95 115.61 1aaq s ARG 8 Ca 0.34 2.47 -0.22 0.00 -0.52 0.00 0.00 55.73 57.80 1aaq s ARG 8 Cb 0.07 -3.07 0.06 0.00 0.52 0.00 0.00 34.95 32.53 1aaq s ARG 8 CO 0.17 -0.57 1.52 -1.25 0.02 0.00 0.00 175.30 175.19 1aaq s PRO 9 N -0.21 3.69 -0.06 3.54 0.04 -1.26 -4.98 135.00 135.75 1aaq s PRO 9 Ca 0.63 -1.34 -0.03 0.00 0.04 0.00 0.00 61.00 60.30 1aaq s PRO 9 Cb -0.46 -5.40 -0.04 0.00 0.04 0.00 0.00 34.50 28.65 1aaq s PRO 9 CO 0.44 -2.22 0.08 -0.51 0.04 0.00 0.00 177.00 174.83 1aaq s LEU 10 N 4.77 3.98 0.11 -3.56 1.43 -1.26 -1.64 118.68 122.50 1aaq s LEU 10 Ca 0.48 0.26 0.01 0.00 -1.03 0.00 0.00 54.13 53.84 1aaq s LEU 10 Cb 0.01 -2.10 -0.04 0.00 0.03 0.00 0.00 46.19 44.09 1aaq s LEU 10 CO -0.06 0.35 -0.04 0.54 0.23 0.00 0.00 176.35 177.37 1aaq s VAL 11 N -1.06 0.55 -0.08 -1.59 0.11 -0.52 -4.97 120.40 112.84 1aaq s VAL 11 Ca 0.18 -1.92 -0.17 0.00 -2.93 0.00 0.00 61.98 57.14 1aaq s VAL 11 Cb -0.12 -1.77 -0.05 0.00 -1.53 0.00 0.00 36.38 32.92 1aaq s VAL 11 CO 0.08 -0.78 0.47 -0.89 -3.33 0.00 0.00 175.10 170.64 1aaq s THR 12 N -3.72 5.11 -0.03 5.04 2.01 -1.26 -1.71 115.64 121.08 1aaq s THR 12 Ca 0.14 0.94 0.06 0.00 0.31 0.00 0.00 61.69 63.14 1aaq s THR 12 Cb 0.06 -3.80 -0.02 0.00 0.01 0.00 0.00 72.50 68.75 1aaq s THR 12 CO -0.03 0.40 -0.20 0.27 -0.69 0.00 0.00 174.62 174.37 1aaq s ILE 13 N 0.09 2.57 -0.20 1.82 -4.36 -0.11 -2.62 121.20 118.38 1aaq s ILE 13 Ca 0.25 -0.95 -0.05 0.00 -0.26 0.00 0.00 60.65 59.64 1aaq s ILE 13 Cb -0.16 -1.97 -0.02 0.00 1.25 0.00 0.00 42.46 41.56 1aaq s ILE 13 CO 0.12 0.56 0.00 -0.75 0.24 0.00 0.00 174.94 175.11 1aaq s LYS 14 N -0.75 3.62 -0.16 0.37 2.20 -0.71 -1.59 119.74 122.71 1aaq s LYS 14 Ca 0.11 -0.52 -0.05 0.00 -0.36 0.00 0.00 55.97 55.16 1aaq s LYS 14 Cb -0.10 -3.10 0.08 0.00 -1.51 0.00 0.00 37.83 33.20 1aaq s LYS 14 CO 0.00 -0.01 0.28 -1.50 -0.36 0.00 0.00 175.35 173.77 1aaq s ILE 15 N 1.06 -0.44 0.00 5.43 2.07 -0.49 -1.26 121.20 127.57 1aaq s ILE 15 Ca 0.02 0.16 0.00 0.00 -1.41 0.00 0.00 60.65 59.42 1aaq s ILE 15 Cb -0.14 -0.55 0.00 0.00 0.13 0.00 0.00 42.46 41.90 1aaq s ILE 15 CO 0.02 0.03 0.00 0.61 -1.91 0.00 0.00 174.94 173.68 1aaq n GLY 16 N 5.35 0.47 3.22 1.50 0.00 -1.26 -2.65 105.19 111.83 1aaq n GLY 16 Ca -0.06 -0.90 0.00 0.00 0.00 0.00 0.00 46.02 45.06 1aaq n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1aaq n GLY 17 N -1.90 0.80 3.40 -0.02 0.00 -1.26 -5.03 105.19 101.18 1aaq n GLY 17 Ca 0.00 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.73 1aaq n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1aaq s GLN 18 N -0.22 1.56 -0.09 1.61 -0.21 -1.08 -5.14 119.66 116.09 1aaq s GLN 18 Ca 0.00 -1.27 -0.02 0.00 0.02 0.00 0.00 55.36 54.09 1aaq s GLN 18 Cb 0.00 -1.96 -0.03 0.00 1.00 0.00 0.00 33.01 32.02 1aaq s GLN 18 CO 0.00 0.47 0.02 -0.51 -2.12 0.00 0.00 175.29 173.15 1aaq s LEU 19 N -1.90 3.69 0.37 2.90 1.43 -1.26 -1.39 118.68 122.51 1aaq s LEU 19 Ca 0.14 0.18 -0.03 0.00 -1.03 0.00 0.00 54.13 53.39 1aaq s LEU 19 Cb -0.10 -1.86 0.01 0.00 0.03 0.00 0.00 46.19 44.27 1aaq s LEU 19 CO 0.06 0.38 0.53 -0.54 0.23 0.00 0.00 176.35 177.01 1aaq s LYS 20 N -0.93 2.03 -0.07 1.70 -0.14 -0.62 -4.99 119.74 116.72 1aaq s LYS 20 Ca 0.14 -1.78 0.04 0.00 -1.36 0.00 0.00 55.97 53.01 1aaq s LYS 20 Cb -0.11 0.47 -0.02 0.00 -1.68 0.00 0.00 37.83 36.50 1aaq s LYS 20 CO 0.03 -0.86 -0.19 -1.21 -0.76 0.00 0.00 175.35 172.35 1aaq s GLU 21 N -2.78 2.75 0.04 1.68 2.02 -1.26 -0.94 118.70 120.20 1aaq s GLU 21 Ca 0.29 -0.80 0.03 0.00 0.02 0.00 0.00 54.97 54.51 1aaq s GLU 21 Cb -0.01 -2.33 -0.02 0.00 0.10 0.00 0.00 34.13 31.87 1aaq s GLU 21 CO 0.21 0.40 -0.10 0.00 0.02 0.00 0.00 175.26 175.78 1aaq s ALA 22 N -0.18 0.84 -0.10 5.21 0.00 -0.69 -4.43 121.76 122.41 1aaq s ALA 22 Ca -0.02 -0.73 -0.25 0.00 0.00 0.00 0.00 51.96 50.96 1aaq s ALA 22 Cb -0.14 -0.08 -0.03 0.00 0.00 0.00 0.00 23.12 22.88 1aaq s ALA 22 CO 0.03 0.11 0.78 -1.17 0.00 0.00 0.00 175.76 175.52 1aaq s LEU 23 N -1.22 4.27 -0.30 0.00 2.96 -0.16 -1.44 118.68 122.79 1aaq s LEU 23 Ca -0.03 1.24 -0.29 0.00 -0.22 0.00 0.00 54.13 54.83 1aaq s LEU 23 Cb -0.08 -3.20 0.01 0.00 0.50 0.00 0.00 46.19 43.42 1aaq s LEU 23 CO 0.01 -0.24 1.10 -0.76 -1.32 0.00 0.00 176.35 175.14 1aaq s LEU 24 N 1.35 3.95 -0.33 -0.68 1.43 -0.65 -2.15 118.68 121.59 1aaq s LEU 24 Ca 0.40 1.12 -0.01 0.00 -1.03 0.00 0.00 54.13 54.60 1aaq s LEU 24 Cb -0.18 -3.54 0.07 0.00 0.03 0.00 0.00 46.19 42.57 1aaq s LEU 24 CO 0.17 -0.88 0.05 -0.62 0.23 0.00 0.00 176.35 175.30 1aaq s ASP 25 N 1.75 4.95 0.32 2.29 -1.08 -0.99 -4.86 116.67 119.05 1aaq s ASP 25 Ca 0.47 -1.58 0.26 0.00 -0.52 0.00 0.00 52.55 51.18 1aaq s ASP 25 Cb -0.13 -1.72 0.97 0.00 -1.46 0.00 0.00 42.92 40.57 1aaq s ASP 25 CO 0.15 -0.34 1.78 0.71 0.52 0.00 0.00 175.17 177.99 1aaq h THR 26 N 6.47 0.00 -0.51 1.71 1.35 -1.94 -3.15 112.91 116.84 1aaq h THR 26 Ca -0.17 -0.41 -0.07 0.00 -0.55 0.00 0.00 66.41 65.21 1aaq h THR 26 Cb 1.05 1.29 -0.04 0.00 -1.73 0.00 0.00 68.15 68.72 1aaq h THR 26 CO 0.57 0.00 0.09 0.61 -0.25 0.00 0.00 175.52 176.54 1aaq n GLY 27 N 0.40 2.90 3.00 5.82 0.00 -1.26 -4.79 105.19 111.26 1aaq n GLY 27 Ca 0.03 -0.75 -0.30 0.00 0.00 0.00 0.00 46.02 44.99 1aaq n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1aaq s ALA 28 N -2.43 1.95 0.26 4.61 0.00 -1.19 -5.02 121.76 119.94 1aaq s ALA 28 Ca 0.43 -1.09 0.01 0.00 0.00 0.00 0.00 51.96 51.32 1aaq s ALA 28 Cb 0.34 -1.19 0.35 0.00 0.00 0.00 0.00 23.12 22.62 1aaq s ALA 28 CO 0.12 -0.65 1.68 -0.44 0.00 0.00 0.00 175.76 176.47 1aaq h ASP 29 N 8.00 0.51 -3.53 0.00 3.32 -1.88 0.15 116.42 122.99 1aaq h ASP 29 Ca -0.32 -0.19 -0.67 0.00 0.02 0.00 0.00 57.03 55.88 1aaq h ASP 29 Cb 1.11 -0.14 -0.15 0.00 0.22 0.00 0.00 39.33 40.37 1aaq h ASP 29 CO 0.50 0.79 -0.71 -1.81 -1.72 0.00 0.00 179.24 176.29 1aaq s ASP 30 N -6.82 4.64 -0.19 6.45 1.01 -1.26 -2.66 116.67 117.84 1aaq s ASP 30 Ca -0.07 -0.23 -0.26 0.00 0.71 0.00 0.00 52.55 52.69 1aaq s ASP 30 Cb 0.13 -1.02 -0.01 0.00 1.01 0.00 0.00 42.92 43.03 1aaq s ASP 30 CO 0.80 0.22 0.89 -0.89 0.21 0.00 0.00 175.17 176.40 1aaq s THR 31 N -1.14 4.83 -0.10 -1.27 2.01 -1.26 -4.06 115.64 114.64 1aaq s THR 31 Ca 0.21 1.73 0.03 0.00 0.31 0.00 0.00 61.69 63.96 1aaq s THR 31 Cb -0.11 -4.18 0.01 0.00 0.01 0.00 0.00 72.50 68.23 1aaq s THR 31 CO 0.12 -0.03 -0.18 -0.69 -0.69 0.00 0.00 174.62 173.15 1aaq s VAL 32 N 2.46 1.69 0.03 3.82 1.01 -0.78 -2.47 120.40 126.15 1aaq s VAL 32 Ca 0.40 -0.78 0.08 0.00 0.00 0.00 0.00 61.98 61.67 1aaq s VAL 32 Cb -0.16 -1.51 -0.03 0.00 0.00 0.00 0.00 36.38 34.68 1aaq s VAL 32 CO 0.11 0.48 -0.22 -0.76 0.00 0.00 0.00 175.10 174.71 1aaq s LEU 33 N 0.72 2.40 0.98 3.92 1.43 0.40 -1.27 118.68 127.25 1aaq s LEU 33 Ca -0.12 -0.48 -0.12 0.00 -1.03 0.00 0.00 54.13 52.39 1aaq s LEU 33 Cb -0.16 -1.41 0.17 0.00 0.03 0.00 0.00 46.19 44.82 1aaq s LEU 33 CO 0.02 0.27 1.08 -1.83 0.23 0.00 0.00 176.35 176.13 1aaq s GLU 34 N -1.25 0.61 -0.14 1.70 -1.05 -1.26 -1.08 118.70 116.23 1aaq s GLU 34 Ca 0.13 0.76 -0.38 0.00 -0.15 0.00 0.00 54.97 55.33 1aaq s GLU 34 Cb -0.10 -1.74 -0.15 0.00 -0.44 0.00 0.00 34.13 31.70 1aaq s GLU 34 CO 0.03 -2.67 1.67 0.39 0.95 0.00 0.00 175.26 175.63 1aaq n GLU 35 N -4.17 1.38 -3.99 -4.83 -0.58 -1.15 -4.59 120.64 102.72 1aaq n GLU 35 Ca 0.06 0.51 -0.09 0.00 -0.42 0.00 0.00 57.16 57.21 1aaq n GLU 35 Cb 0.56 -2.21 -0.08 0.00 -0.57 0.00 0.00 31.44 29.14 1aaq n GLU 35 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 1aaq s MET 36 N 2.79 1.07 -1.05 3.49 0.23 -1.26 -5.06 119.30 119.51 1aaq s MET 36 Ca 0.93 -1.20 -0.22 0.00 -1.03 0.00 0.00 55.69 54.17 1aaq s MET 36 Cb -0.96 0.35 0.06 0.00 -1.53 0.00 0.00 34.83 32.75 1aaq s MET 36 CO 0.57 -0.37 1.45 -1.54 -2.03 0.00 0.00 175.02 173.11 1aaq s SER 37 N -2.97 6.57 0.02 -1.18 1.04 -1.26 -5.01 113.70 110.92 1aaq s SER 37 Ca 0.17 -1.68 0.06 0.00 0.48 0.00 0.00 55.95 54.98 1aaq s SER 37 Cb 0.04 -2.55 -0.03 0.00 0.10 0.00 0.00 66.02 63.58 1aaq s SER 37 CO -0.01 -1.40 -0.16 -0.76 0.98 0.00 0.00 173.24 171.89 1aaq s LEU 38 N 4.55 2.68 0.29 2.42 1.43 -1.26 -4.96 118.68 123.84 1aaq s LEU 38 Ca 0.46 -0.36 0.05 0.00 -1.03 0.00 0.00 54.13 53.24 1aaq s LEU 38 Cb -0.00 -1.56 -0.02 0.00 0.03 0.00 0.00 46.19 44.64 1aaq s LEU 38 CO -0.07 0.27 0.43 -2.16 0.23 0.00 0.00 176.35 175.05 1aaq s PRO 39 N -1.33 3.33 0.00 1.29 0.04 -1.26 -4.99 135.00 132.08 1aaq s PRO 39 Ca 0.14 -0.77 0.00 0.00 0.04 0.00 0.00 61.00 60.42 1aaq s PRO 39 Cb -0.11 -2.82 0.00 0.00 0.04 0.00 0.00 34.50 31.61 1aaq s PRO 39 CO 0.05 0.24 0.00 0.41 0.04 0.00 0.00 177.00 177.74 1aaq n GLY 40 N -1.57 -0.71 3.45 0.56 0.00 -1.26 -5.02 105.19 100.64 1aaq n GLY 40 Ca -0.05 -2.04 -0.23 0.00 0.00 0.00 0.00 46.02 43.70 1aaq n GLY 40 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1aaq s ARG 41 N 0.00 1.62 0.16 1.61 1.81 -1.26 -5.15 118.95 117.74 1aaq s ARG 41 Ca 0.00 -1.75 -0.23 0.00 -1.72 0.00 0.00 55.73 52.02 1aaq s ARG 41 Cb 0.00 -1.61 0.06 0.00 -0.45 0.00 0.00 34.95 32.95 1aaq s ARG 41 CO 0.00 0.27 0.66 1.67 -0.68 0.00 0.00 175.30 177.22 1aaq s TRP 42 N -2.63 -0.44 0.11 -0.53 1.48 -1.26 -4.63 118.94 111.04 1aaq s TRP 42 Ca 0.29 0.19 0.05 0.00 -1.06 0.00 0.00 56.10 55.57 1aaq s TRP 42 Cb -0.03 0.59 -0.04 0.00 -1.16 0.00 0.00 33.47 32.83 1aaq s TRP 42 CO 0.13 -0.89 0.06 0.15 -4.06 0.00 0.00 176.95 172.34 1aaq s LYS 43 N -3.70 2.72 0.64 3.25 3.01 -0.35 -4.86 119.74 120.45 1aaq s LYS 43 Ca 0.04 -0.83 -0.18 0.00 -1.01 0.00 0.00 55.97 53.99 1aaq s LYS 43 Cb -0.02 -2.60 -0.02 0.00 -1.01 0.00 0.00 37.83 34.18 1aaq s LYS 43 CO -0.08 0.53 1.22 -0.35 0.51 0.00 0.00 175.35 177.18 1aaq n PRO 44 N 0.25 1.06 -3.78 -1.68 -0.04 -1.26 0.10 135.00 129.65 1aaq n PRO 44 Ca -0.09 0.42 -0.04 0.00 -0.04 0.00 0.00 63.50 63.75 1aaq n PRO 44 Cb 0.53 -2.46 -0.01 0.00 -0.04 0.00 0.00 33.50 31.52 1aaq n PRO 44 CO 0.00 0.00 0.00 0.21 -0.04 0.00 0.00 175.50 175.67 1aaq s LYS 45 N -3.25 1.29 -0.01 0.54 2.20 -1.03 -4.82 119.74 114.67 1aaq s LYS 45 Ca 0.82 -0.73 0.01 0.00 -0.36 0.00 0.00 55.97 55.70 1aaq s LYS 45 Cb -0.39 0.43 0.00 0.00 -1.51 0.00 0.00 37.83 36.37 1aaq s LYS 45 CO 0.41 -0.59 -0.02 1.41 -0.36 0.00 0.00 175.35 176.20 1aaq s MET 46 N -3.25 0.22 0.08 4.03 -2.45 -1.26 -0.84 119.30 115.83 1aaq s MET 46 Ca 0.13 -0.06 0.08 0.00 -1.25 0.00 0.00 55.69 54.59 1aaq s MET 46 Cb -0.02 -0.25 -0.03 0.00 1.25 0.00 0.00 34.83 35.78 1aaq s MET 46 CO 0.03 0.02 -0.22 -1.50 1.05 0.00 0.00 175.02 174.40 1aaq s ILE 47 N 0.13 1.81 0.14 10.11 1.10 -0.29 -4.92 121.20 129.29 1aaq s ILE 47 Ca -0.01 -1.45 0.03 0.00 -0.51 0.00 0.00 60.65 58.71 1aaq s ILE 47 Cb -0.03 -1.61 -0.04 0.00 0.15 0.00 0.00 42.46 40.93 1aaq s ILE 47 CO -0.00 0.08 0.20 -0.83 -2.11 0.00 0.00 174.94 172.27 1aaq s GLY 48 N -1.65 1.78 0.00 1.50 0.00 -1.26 -0.77 107.32 106.92 1aaq s GLY 48 Ca 0.08 -1.09 0.00 0.00 0.00 0.00 0.00 44.72 43.71 1aaq s GLY 48 CO 0.04 -1.09 0.00 0.61 0.00 0.00 0.00 173.10 172.66 1aaq n GLY 49 N -0.30 4.31 3.80 0.20 0.00 0.00 -4.98 105.19 108.23 1aaq n GLY 49 Ca -0.07 -1.00 -0.39 0.00 0.00 0.00 0.00 46.02 44.56 1aaq n GLY 49 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 173.32 171.82 1aaq s ILE 50 N -1.11 4.67 0.00 -0.61 1.10 -1.26 -3.75 121.20 120.24 1aaq s ILE 50 Ca 0.00 1.30 0.00 0.00 -0.51 0.00 0.00 60.65 61.44 1aaq s ILE 50 Cb 0.00 -3.94 0.00 0.00 0.15 0.00 0.00 42.46 38.67 1aaq s ILE 50 CO 0.00 0.55 0.00 0.61 -2.11 0.00 0.00 174.94 173.99 1aaq n GLY 51 N 1.69 0.67 0.00 1.50 0.00 -1.26 -4.87 105.19 102.92 1aaq n GLY 51 Ca -0.09 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.93 1aaq n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1aaq n GLY 52 N -2.38 -0.50 2.93 -0.02 0.00 -1.25 -5.11 105.19 98.88 1aaq n GLY 52 Ca 0.00 -1.46 -0.16 0.00 0.00 0.00 0.00 46.02 44.40 1aaq n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1aaq s PHE 53 N -2.68 0.43 0.15 1.61 0.08 -1.26 -0.82 117.98 115.50 1aaq s PHE 53 Ca 0.00 -0.08 0.05 0.00 0.12 0.00 0.00 56.93 57.02 1aaq s PHE 53 Cb 0.00 -0.31 -0.04 0.00 -0.57 0.00 0.00 43.02 42.10 1aaq s PHE 53 CO 0.00 -0.03 -0.11 0.96 -0.10 0.00 0.00 175.22 175.94 1aaq s ILE 54 N 0.05 1.24 -0.18 0.64 -4.36 0.05 -4.93 121.20 113.71 1aaq s ILE 54 Ca -0.00 -2.05 -0.15 0.00 -0.26 0.00 0.00 60.65 58.19 1aaq s ILE 54 Cb -0.04 -1.84 -0.04 0.00 1.25 0.00 0.00 42.46 41.79 1aaq s ILE 54 CO -0.00 -0.70 0.37 -0.75 0.24 0.00 0.00 174.94 174.09 1aaq s LYS 55 N -3.65 4.22 0.39 0.37 2.47 -1.26 -1.14 119.74 121.15 1aaq s LYS 55 Ca 0.17 0.19 0.04 0.00 -1.56 0.00 0.00 55.97 54.80 1aaq s LYS 55 Cb 0.02 -3.49 -0.05 0.00 -1.46 0.00 0.00 37.83 32.85 1aaq s LYS 55 CO 0.01 0.08 0.05 0.14 0.16 0.00 0.00 175.35 175.80 1aaq s VAL 56 N 0.94 1.27 -0.11 4.02 -7.23 -0.02 -4.57 120.40 114.70 1aaq s VAL 56 Ca 0.19 -2.00 0.03 0.00 -1.81 0.00 0.00 61.98 58.39 1aaq s VAL 56 Cb -0.14 -2.66 -0.00 0.00 0.56 0.00 0.00 36.38 34.14 1aaq s VAL 56 CO 0.07 0.00 -0.21 -0.13 -0.31 0.00 0.00 175.10 174.52 1aaq s ARG 57 N -3.81 3.11 -0.27 4.82 0.52 -0.50 -2.46 118.95 120.36 1aaq s ARG 57 Ca 0.29 -0.83 -0.13 0.00 -0.52 0.00 0.00 55.73 54.53 1aaq s ARG 57 Cb 0.07 -2.40 -0.04 0.00 0.52 0.00 0.00 34.95 33.10 1aaq s ARG 57 CO 0.14 0.14 0.30 -1.14 0.02 0.00 0.00 175.30 174.77 1aaq s GLN 58 N 0.45 4.00 -0.04 3.54 0.74 0.12 -2.21 119.66 126.25 1aaq s GLN 58 Ca -0.15 -0.09 -0.01 0.00 0.05 0.00 0.00 55.36 55.16 1aaq s GLN 58 Cb -0.17 -3.65 -0.04 0.00 1.10 0.00 0.00 33.01 30.25 1aaq s GLN 58 CO 0.06 -0.23 0.03 0.71 -0.55 0.00 0.00 175.29 175.31 1aaq s TYR 59 N 1.91 3.19 0.44 1.67 1.51 -0.54 -1.22 117.35 124.32 1aaq s TYR 59 Ca 0.12 0.18 0.07 0.00 -1.01 0.00 0.00 57.07 56.43 1aaq s TYR 59 Cb -0.16 -1.75 -0.01 0.00 -0.11 0.00 0.00 41.96 39.93 1aaq s TYR 59 CO 0.10 0.50 0.35 -0.51 -1.11 0.00 0.00 175.55 174.88 1aaq s ASP 60 N -1.31 4.83 -1.75 2.29 1.11 -1.26 -2.27 116.67 118.30 1aaq s ASP 60 Ca 0.18 -0.92 0.00 0.00 0.18 0.00 0.00 52.55 51.99 1aaq s ASP 60 Cb -0.12 -0.34 0.00 0.00 1.07 0.00 0.00 42.92 43.53 1aaq s ASP 60 CO 0.08 -0.73 0.00 0.00 1.18 0.00 0.00 175.17 175.70 1aaq n GLN 61 N -1.54 -1.56 -2.39 8.23 1.13 -1.08 -4.89 117.38 115.28 1aaq n GLN 61 Ca 0.02 0.98 -0.35 0.00 -1.94 0.00 0.00 57.00 55.71 1aaq n GLN 61 Cb 0.63 -5.42 -0.02 0.00 0.11 0.00 0.00 30.24 25.55 1aaq n GLN 61 CO 0.00 0.00 0.00 0.42 -1.44 0.00 0.00 177.06 176.04 1aaq s ILE 62 N -2.63 3.45 -0.46 5.09 -1.09 -0.15 -4.67 121.20 120.74 1aaq s ILE 62 Ca 0.00 0.92 -0.22 0.00 -2.23 0.00 0.00 60.65 59.11 1aaq s ILE 62 Cb 0.00 -3.38 0.03 0.00 -1.58 0.00 0.00 42.46 37.53 1aaq s ILE 62 CO 0.00 -0.18 0.76 -0.51 -1.23 0.00 0.00 174.94 173.78 1aaq s ILE 63 N -1.85 4.68 -0.18 2.92 1.10 -1.26 -3.68 121.20 122.93 1aaq s ILE 63 Ca 0.70 0.29 -0.02 0.00 -0.51 0.00 0.00 60.65 61.11 1aaq s ILE 63 Cb -0.21 -4.31 -0.01 0.00 0.15 0.00 0.00 42.46 38.08 1aaq s ILE 63 CO 0.24 -0.73 -0.10 -0.63 -2.11 0.00 0.00 174.94 171.61 1aaq s ILE 64 N 3.21 3.06 -0.37 2.00 1.09 -0.95 -4.42 121.20 124.82 1aaq s ILE 64 Ca 0.27 -0.62 -0.13 0.00 -1.10 0.00 0.00 60.65 59.07 1aaq s ILE 64 Cb -0.13 -2.33 0.00 0.00 -1.06 0.00 0.00 42.46 38.94 1aaq s ILE 64 CO 0.21 0.48 0.25 -1.61 -0.10 0.00 0.00 174.94 174.18 1aaq s GLU 65 N 0.97 3.23 -0.31 2.79 2.02 -0.39 -1.91 118.70 125.11 1aaq s GLU 65 Ca -0.01 -0.83 -0.01 0.00 0.02 0.00 0.00 54.97 54.14 1aaq s GLU 65 Cb -0.15 -3.85 0.06 0.00 0.10 0.00 0.00 34.13 30.30 1aaq s GLU 65 CO -0.01 -0.58 0.00 -1.50 0.02 0.00 0.00 175.26 173.20 1aaq s ILE 66 N 1.68 2.84 -1.22 -1.63 2.07 0.26 -1.73 121.20 123.47 1aaq s ILE 66 Ca 0.05 -1.55 -0.14 0.00 -1.41 0.00 0.00 60.65 57.60 1aaq s ILE 66 Cb -0.18 -2.70 -0.01 0.00 0.13 0.00 0.00 42.46 39.71 1aaq s ILE 66 CO 0.10 -0.18 0.68 0.00 -1.91 0.00 0.00 174.94 173.63 1aaq n GLY 68 N -1.76 1.74 3.90 0.00 0.00 -1.26 -4.99 105.19 102.82 1aaq n GLY 68 Ca -0.17 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.54 1aaq n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1aaq s HIS 69 N -2.84 3.49 0.18 1.61 3.76 -0.86 -5.09 115.29 115.54 1aaq s HIS 69 Ca 0.00 0.24 0.04 0.00 -0.15 0.00 0.00 55.06 55.19 1aaq s HIS 69 Cb 0.00 -1.75 -0.03 0.00 1.11 0.00 0.00 32.58 31.91 1aaq s HIS 69 CO 0.00 0.59 0.30 0.15 -0.85 0.00 0.00 174.74 174.92 1aaq s LYS 70 N -2.44 3.38 0.10 1.40 1.02 -1.26 -0.57 119.74 121.37 1aaq s LYS 70 Ca 0.34 -0.69 -0.25 0.00 0.02 0.00 0.00 55.97 55.39 1aaq s LYS 70 Cb -0.13 -2.90 0.08 0.00 -0.52 0.00 0.00 37.83 34.36 1aaq s LYS 70 CO 0.27 0.48 0.67 0.00 -0.92 0.00 0.00 175.35 175.85 1aaq s ALA 71 N -1.84 -1.67 -0.04 5.17 0.00 -0.80 -4.87 121.76 117.71 1aaq s ALA 71 Ca 0.34 0.69 -0.01 0.00 0.00 0.00 0.00 51.96 52.98 1aaq s ALA 71 Cb -0.10 0.69 0.03 0.00 0.00 0.00 0.00 23.12 23.73 1aaq s ALA 71 CO 0.28 -0.71 0.03 -1.50 0.00 0.00 0.00 175.76 173.86 1aaq s ILE 72 N -3.35 0.06 0.00 0.00 2.07 -1.26 -2.24 121.20 116.48 1aaq s ILE 72 Ca 0.01 0.25 0.00 0.00 -1.41 0.00 0.00 60.65 59.50 1aaq s ILE 72 Cb -0.01 -0.24 0.00 0.00 0.13 0.00 0.00 42.46 42.34 1aaq s ILE 72 CO -0.10 0.17 0.00 0.61 -1.91 0.00 0.00 174.94 173.71 1aaq n GLY 73 N 4.80 2.26 3.68 1.50 0.00 -1.24 -4.88 105.19 111.30 1aaq n GLY 73 Ca -0.14 -0.73 -0.39 0.00 0.00 0.00 0.00 46.02 44.76 1aaq n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1aaq s THR 74 N -2.71 5.12 -0.04 2.61 2.01 -1.26 -0.98 115.64 120.40 1aaq s THR 74 Ca 0.00 0.98 0.05 0.00 0.31 0.00 0.00 61.69 63.04 1aaq s THR 74 Cb 0.00 -3.85 -0.01 0.00 0.01 0.00 0.00 72.50 68.65 1aaq s THR 74 CO 0.00 0.22 -0.20 -0.69 -0.69 0.00 0.00 174.62 173.25 1aaq s VAL 75 N 1.35 1.67 -0.20 3.82 1.01 -0.96 -4.52 120.40 122.56 1aaq s VAL 75 Ca 0.25 -0.86 -0.00 0.00 0.00 0.00 0.00 61.98 61.37 1aaq s VAL 75 Cb -0.15 -1.41 0.02 0.00 0.00 0.00 0.00 36.38 34.83 1aaq s VAL 75 CO 0.10 0.47 -0.14 -0.76 0.00 0.00 0.00 175.10 174.77 1aaq s LEU 76 N -0.16 2.50 -0.12 3.92 1.02 -1.03 -1.47 118.68 123.33 1aaq s LEU 76 Ca -0.01 -0.66 -0.03 0.00 0.02 0.00 0.00 54.13 53.46 1aaq s LEU 76 Cb -0.11 -1.56 -0.03 0.00 0.02 0.00 0.00 46.19 44.50 1aaq s LEU 76 CO 0.02 -0.03 -0.02 -0.69 0.02 0.00 0.00 176.35 175.65 1aaq s VAL 77 N 1.33 4.09 0.00 -1.59 1.01 -0.94 -0.45 120.40 123.84 1aaq s VAL 77 Ca 0.04 -0.31 0.00 0.00 0.00 0.00 0.00 61.98 61.71 1aaq s VAL 77 Cb -0.14 -2.76 0.00 0.00 0.00 0.00 0.00 36.38 33.48 1aaq s VAL 77 CO -0.09 0.54 0.00 0.61 0.00 0.00 0.00 175.10 176.16 1aaq n GLY 78 N 2.91 0.70 2.20 4.51 0.00 -0.24 -1.41 105.19 113.86 1aaq n GLY 78 Ca -0.18 -0.76 -0.24 0.00 0.00 0.00 0.00 46.02 44.84 1aaq n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1aaq n PRO 79 N 0.00 2.75 -1.52 1.61 -0.04 -1.26 -2.95 135.00 133.60 1aaq n PRO 79 Ca 0.00 -1.75 -0.32 0.00 -0.04 0.00 0.00 63.50 61.39 1aaq n PRO 79 Cb 0.00 -2.29 0.07 0.00 -0.04 0.00 0.00 33.50 31.23 1aaq n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 1aaq s THR 80 N 0.61 3.46 -0.66 0.52 -1.32 -1.26 -4.99 115.64 112.00 1aaq s THR 80 Ca 0.65 0.55 0.25 0.00 -1.21 0.00 0.00 61.69 61.94 1aaq s THR 80 Cb 0.28 -3.09 0.28 0.00 -1.51 0.00 0.00 72.50 68.47 1aaq s THR 80 CO -0.06 -0.55 1.71 1.55 -2.21 0.00 0.00 174.62 175.06 1aaq h PRO 81 N -0.60 0.00 -3.26 7.08 0.13 -1.98 -3.43 132.00 129.95 1aaq h PRO 81 Ca -0.45 0.00 -0.08 0.00 -0.87 0.00 0.00 66.00 64.60 1aaq h PRO 81 Cb 1.23 0.00 -0.16 0.00 0.13 0.00 0.00 31.00 32.20 1aaq h PRO 81 CO 0.53 0.00 -0.20 0.54 -0.23 0.00 0.00 178.00 178.65 1aaq s VAL 82 N -3.13 0.08 -0.05 1.56 0.11 -1.26 -5.07 120.40 112.64 1aaq s VAL 82 Ca 0.10 -0.63 -0.30 0.00 -2.93 0.00 0.00 61.98 58.22 1aaq s VAL 82 Cb 0.11 -0.98 -0.04 0.00 -1.53 0.00 0.00 36.38 33.94 1aaq s VAL 82 CO 0.62 -0.35 1.22 0.20 -3.33 0.00 0.00 175.10 173.46 1aaq s ASN 83 N -2.15 7.03 -0.21 3.54 0.01 -1.26 -4.63 114.94 117.27 1aaq s ASN 83 Ca -0.04 1.85 -0.05 0.00 -0.71 0.00 0.00 52.86 53.91 1aaq s ASN 83 Cb -0.00 -2.56 -0.02 0.00 0.41 0.00 0.00 41.25 39.08 1aaq s ASN 83 CO -0.04 -0.60 -0.00 -0.63 -1.51 0.00 0.00 177.10 174.32 1aaq s ILE 84 N 2.21 3.85 -0.24 0.60 1.01 -0.40 -0.98 121.20 127.26 1aaq s ILE 84 Ca 0.57 -0.34 -0.14 0.00 0.00 0.00 0.00 60.65 60.73 1aaq s ILE 84 Cb -0.25 -2.75 -0.04 0.00 0.01 0.00 0.00 42.46 39.43 1aaq s ILE 84 CO 0.22 0.42 0.32 -0.63 0.00 0.00 0.00 174.94 175.27 1aaq s ILE 85 N 1.17 5.23 0.30 2.92 -1.09 -0.91 -1.87 121.20 126.95 1aaq s ILE 85 Ca 0.03 0.51 0.03 0.00 -2.23 0.00 0.00 60.65 58.98 1aaq s ILE 85 Cb -0.14 -3.65 0.03 0.00 -1.58 0.00 0.00 42.46 37.11 1aaq s ILE 85 CO 0.01 0.24 0.22 0.61 -1.23 0.00 0.00 174.94 174.79 1aaq n GLY 86 N 4.34 2.91 0.32 6.18 0.00 -1.26 -2.35 105.19 115.34 1aaq n GLY 86 Ca -0.10 -2.24 0.15 0.00 0.00 0.00 0.00 46.02 43.83 1aaq n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 1aaq h ARG 87 N 0.00 0.00 -0.14 1.61 3.08 -0.74 -1.84 114.38 116.35 1aaq h ARG 87 Ca -0.19 0.00 -0.09 0.00 0.07 0.00 0.00 59.98 59.77 1aaq h ARG 87 Cb 0.70 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.74 1aaq h ARG 87 CO 0.30 0.00 -0.32 -2.95 -1.07 0.00 0.00 179.97 175.93 1aaq h ASN 88 N 0.00 0.28 0.05 7.04 -1.07 -1.77 -3.08 115.58 117.03 1aaq h ASN 88 Ca 0.08 -0.10 -0.28 0.00 0.07 0.00 0.00 56.30 56.07 1aaq h ASN 88 Cb 0.40 -0.08 -0.03 0.00 -2.07 0.00 0.00 38.32 36.55 1aaq h ASN 88 CO -0.00 0.60 -1.52 -0.07 0.07 0.00 0.00 177.43 176.50 1aaq h LEU 89 N 0.24 0.17 -1.89 6.14 3.38 -1.71 -3.38 115.31 118.26 1aaq h LEU 89 Ca 0.03 -0.68 0.44 0.00 0.09 0.00 0.00 57.88 57.77 1aaq h LEU 89 Cb 0.69 -0.05 -0.07 0.00 0.09 0.00 0.00 40.66 41.31 1aaq h LEU 89 CO 0.05 1.63 1.08 -0.07 0.09 0.00 0.00 178.44 181.21 1aaq h LEU 90 N -0.60 0.05 -0.08 1.67 4.07 -1.41 0.75 115.31 119.77 1aaq h LEU 90 Ca -0.37 0.02 -0.20 0.00 0.08 0.00 0.00 57.88 57.41 1aaq h LEU 90 Cb 1.58 0.02 -0.03 0.00 1.08 0.00 0.00 40.66 43.31 1aaq h LEU 90 CO -0.09 -0.02 -0.96 0.71 -1.08 0.00 0.00 178.44 177.00 1aaq h THR 91 N 0.03 1.69 -0.09 0.22 1.35 -1.73 -1.16 112.91 113.23 1aaq h THR 91 Ca 0.75 -3.29 -0.14 0.00 -0.55 0.00 0.00 66.41 63.18 1aaq h THR 91 Cb 2.88 2.78 -0.01 0.00 -1.73 0.00 0.00 68.15 72.06 1aaq h THR 91 CO -0.07 0.94 -0.55 -0.61 -0.25 0.00 0.00 175.52 174.98 1aaq h GLN 92 N 0.00 0.26 -0.44 4.72 4.15 0.35 -1.92 115.11 122.24 1aaq h GLN 92 Ca -0.01 -0.16 0.00 0.00 0.77 0.00 0.00 58.65 59.25 1aaq h GLN 92 Cb 1.70 0.02 0.00 0.00 0.21 0.00 0.00 27.48 29.41 1aaq h GLN 92 CO 0.13 0.74 0.00 0.44 -1.93 0.00 0.00 178.83 178.21 1aaq n ILE 93 N -3.92 0.58 -1.29 2.39 -5.35 -1.14 -4.98 119.36 105.66 1aaq n ILE 93 Ca -0.02 -0.58 -0.06 0.00 -0.27 0.00 0.00 62.75 61.82 1aaq n ILE 93 Cb 0.58 0.29 -0.02 0.00 -1.74 0.00 0.00 39.64 38.75 1aaq n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1aaq n GLY 94 N 1.19 0.73 3.78 3.28 0.00 -0.72 -5.04 105.19 108.41 1aaq n GLY 94 Ca 0.15 -0.78 -0.35 0.00 0.00 0.00 0.00 46.02 45.04 1aaq n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1aaq s THR 96 N -1.77 0.61 -0.10 0.00 -4.23 -1.26 -4.78 115.64 104.10 1aaq s THR 96 Ca 0.69 -1.52 -0.08 0.00 -1.18 0.00 0.00 61.69 59.60 1aaq s THR 96 Cb -0.23 -1.16 -0.04 0.00 1.34 0.00 0.00 72.50 72.41 1aaq s THR 96 CO 0.27 -0.64 0.17 -0.22 -0.54 0.00 0.00 174.62 173.66 1aaq s LEU 97 N -2.34 4.40 -0.16 4.79 2.96 -1.26 -5.06 118.68 122.01 1aaq s LEU 97 Ca 0.01 0.52 -0.21 0.00 -0.22 0.00 0.00 54.13 54.23 1aaq s LEU 97 Cb -0.02 -2.15 0.05 0.00 0.50 0.00 0.00 46.19 44.57 1aaq s LEU 97 CO -0.02 0.39 0.55 0.20 -1.32 0.00 0.00 176.35 176.14 1aaq s ASN 98 N -1.08 -0.55 0.00 3.68 -0.87 -1.26 -5.30 114.94 109.56 1aaq s ASN 98 Ca 0.17 0.94 0.00 0.00 -1.57 0.00 0.00 52.86 52.39 1aaq s ASN 98 Cb -0.13 0.95 0.00 0.00 -0.02 0.00 0.00 41.25 42.05 1aaq s ASN 98 CO 0.06 -0.29 0.00 2.22 -2.57 0.00 0.00 177.10 176.52