#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 4.01 -0.18 0.54 0.74 -1.26 -5.07 119.66 118.43 1aaq s GLN 2 Ca 0.00 0.10 -0.03 0.00 0.05 0.00 0.00 55.36 55.48 1aaq s GLN 2 Cb 0.00 -3.33 -0.02 0.00 1.10 0.00 0.00 33.01 30.76 1aaq s GLN 2 CO 0.00 0.45 -0.06 0.42 -0.55 0.00 0.00 175.29 175.55 1aaq s ILE 3 N -0.19 3.45 0.50 -2.34 1.01 -1.26 -5.12 121.20 117.25 1aaq s ILE 3 Ca 0.17 -0.49 -0.02 0.00 0.00 0.00 0.00 60.65 60.32 1aaq s ILE 3 Cb -0.13 -2.53 0.00 0.00 0.01 0.00 0.00 42.46 39.81 1aaq s ILE 3 CO 0.06 0.46 0.75 0.42 0.00 0.00 0.00 174.94 176.62 1aaq s THR 4 N 0.95 3.86 -0.41 2.92 -4.23 -1.26 -5.03 115.64 112.45 1aaq s THR 4 Ca -0.01 -0.34 0.05 0.00 -1.18 0.00 0.00 61.69 60.22 1aaq s THR 4 Cb -0.15 -3.46 0.58 0.00 1.34 0.00 0.00 72.50 70.81 1aaq s THR 4 CO 0.01 -0.37 1.73 0.18 -0.54 0.00 0.00 174.62 175.62 1aaq n LEU 5 N -2.24 5.77 0.21 4.79 7.99 -1.26 -4.38 117.00 127.87 1aaq n LEU 5 Ca 0.03 -3.80 0.09 0.00 -0.01 0.00 0.00 56.01 52.31 1aaq n LEU 5 Cb 0.58 -0.76 0.37 0.00 -0.11 0.00 0.00 43.42 43.50 1aaq n LEU 5 CO 0.49 1.23 0.75 -0.50 -1.51 0.00 0.00 177.39 177.85 1aaq h TRP 6 N 1.15 0.00 -2.32 -1.77 4.06 -2.06 -3.44 115.95 111.58 1aaq h TRP 6 Ca 0.47 0.00 -0.57 0.00 2.06 0.00 0.00 58.89 60.85 1aaq h TRP 6 Cb 2.14 0.00 -0.14 0.00 -1.00 0.00 0.00 29.16 30.16 1aaq h TRP 6 CO 1.34 0.26 -0.72 -0.65 -3.56 0.00 0.00 178.44 175.11 1aaq s GLN 7 N -3.51 1.64 0.15 0.49 -1.52 -1.26 -5.11 119.66 110.54 1aaq s GLN 7 Ca 0.02 -1.79 -0.34 0.00 -1.95 0.00 0.00 55.36 51.29 1aaq s GLN 7 Cb 0.09 -1.54 -0.15 0.00 -0.22 0.00 0.00 33.01 31.20 1aaq s GLN 7 CO 0.66 0.20 1.42 0.54 -0.25 0.00 0.00 175.29 177.86 1aaq n ARG 8 N -0.62 1.69 -2.60 2.91 1.74 -1.26 -4.87 116.66 113.65 1aaq n ARG 8 Ca -0.06 0.61 -0.42 0.00 -0.77 0.00 0.00 57.85 57.21 1aaq n ARG 8 Cb 0.62 -2.28 -0.01 0.00 -1.02 0.00 0.00 32.46 29.76 1aaq n ARG 8 CO 0.00 0.00 0.00 -1.25 -1.52 0.00 0.00 177.63 174.86 1aaq s PRO 9 N 0.37 3.84 0.08 5.56 0.04 -1.26 -4.99 135.00 138.64 1aaq s PRO 9 Ca 0.78 -1.69 -0.06 0.00 0.04 0.00 0.00 61.00 60.07 1aaq s PRO 9 Cb -0.78 -5.44 -0.05 0.00 0.04 0.00 0.00 34.50 28.27 1aaq s PRO 9 CO 0.45 -2.21 0.32 -0.51 0.04 0.00 0.00 177.00 175.09 1aaq s LEU 10 N 4.36 4.32 0.12 -3.56 1.43 -1.26 -1.61 118.68 122.48 1aaq s LEU 10 Ca 0.50 0.57 -0.02 0.00 -1.03 0.00 0.00 54.13 54.15 1aaq s LEU 10 Cb 0.02 -3.01 -0.04 0.00 0.03 0.00 0.00 46.19 43.19 1aaq s LEU 10 CO 0.01 0.15 0.07 0.54 0.23 0.00 0.00 176.35 177.34 1aaq s VAL 11 N -1.48 0.11 -0.18 -1.59 0.11 -0.23 -4.97 120.40 112.17 1aaq s VAL 11 Ca 0.35 -1.85 -0.09 0.00 -2.93 0.00 0.00 61.98 57.46 1aaq s VAL 11 Cb -0.13 -1.97 -0.05 0.00 -1.53 0.00 0.00 36.38 32.71 1aaq s VAL 11 CO 0.21 -0.51 0.11 -0.89 -3.33 0.00 0.00 175.10 170.69 1aaq s THR 12 N -4.03 5.23 0.08 5.04 2.01 -1.26 -1.79 115.64 120.91 1aaq s THR 12 Ca 0.22 0.12 0.07 0.00 0.31 0.00 0.00 61.69 62.41 1aaq s THR 12 Cb 0.07 -3.36 -0.04 0.00 0.01 0.00 0.00 72.50 69.18 1aaq s THR 12 CO 0.00 0.47 -0.13 0.27 -0.69 0.00 0.00 174.62 174.55 1aaq s ILE 13 N 0.17 3.18 -0.13 1.82 -4.36 -0.25 -3.02 121.20 118.60 1aaq s ILE 13 Ca 0.08 -1.23 -0.02 0.00 -0.26 0.00 0.00 60.65 59.21 1aaq s ILE 13 Cb -0.11 -2.44 -0.03 0.00 1.25 0.00 0.00 42.46 41.13 1aaq s ILE 13 CO -0.01 0.20 -0.06 -0.75 0.24 0.00 0.00 174.94 174.56 1aaq s LYS 14 N -1.92 3.43 -0.30 0.37 2.20 -0.61 -2.16 119.74 120.75 1aaq s LYS 14 Ca 0.19 -0.54 -0.02 0.00 -0.36 0.00 0.00 55.97 55.23 1aaq s LYS 14 Cb -0.11 -2.80 0.18 0.00 -1.51 0.00 0.00 37.83 33.59 1aaq s LYS 14 CO 0.10 0.34 0.61 -1.50 -0.36 0.00 0.00 175.35 174.55 1aaq s ILE 15 N 0.08 -0.99 0.00 5.43 2.07 -0.57 -1.21 121.20 126.01 1aaq s ILE 15 Ca -0.01 0.00 0.00 0.00 -1.41 0.00 0.00 60.65 59.23 1aaq s ILE 15 Cb -0.14 -1.00 0.00 0.00 0.13 0.00 0.00 42.46 41.45 1aaq s ILE 15 CO 0.03 0.00 0.00 0.61 -1.91 0.00 0.00 174.94 173.67 1aaq n GLY 16 N 5.43 0.77 2.45 1.50 0.00 -1.26 -3.05 105.19 111.02 1aaq n GLY 16 Ca -0.03 -0.23 0.00 0.00 0.00 0.00 0.00 46.02 45.76 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 -2.42 0.76 3.27 -0.02 0.00 -1.26 -5.04 105.19 100.48 1aaq n GLY 17 Ca 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.76 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 -0.03 1.37 -0.10 1.61 -0.21 -1.17 -5.14 119.66 115.99 1aaq s GLN 18 Ca 0.00 -1.03 -0.05 0.00 0.02 0.00 0.00 55.36 54.30 1aaq s GLN 18 Cb 0.00 -1.54 -0.04 0.00 1.00 0.00 0.00 33.01 32.43 1aaq s GLN 18 CO 0.00 0.38 0.11 -0.51 -2.12 0.00 0.00 175.29 173.15 1aaq s LEU 19 N -1.39 4.17 0.36 2.90 1.43 -1.26 -1.51 118.68 123.38 1aaq s LEU 19 Ca 0.08 0.37 -0.09 0.00 -1.03 0.00 0.00 54.13 53.46 1aaq s LEU 19 Cb -0.09 -2.06 0.03 0.00 0.03 0.00 0.00 46.19 44.09 1aaq s LEU 19 CO 0.03 0.39 0.63 -0.54 0.23 0.00 0.00 176.35 177.08 1aaq s LYS 20 N -1.10 2.06 -0.08 1.70 -0.14 -0.92 -4.98 119.74 116.28 1aaq s LYS 20 Ca 0.16 -1.59 0.05 0.00 -1.36 0.00 0.00 55.97 53.22 1aaq s LYS 20 Cb -0.12 0.53 -0.00 0.00 -1.68 0.00 0.00 37.83 36.56 1aaq s LYS 20 CO 0.05 -0.91 -0.23 -1.21 -0.76 0.00 0.00 175.35 172.29 1aaq s GLU 21 N -2.73 2.74 0.10 1.68 2.02 -1.26 -1.09 118.70 120.16 1aaq s GLU 21 Ca 0.23 -0.85 0.06 0.00 0.02 0.00 0.00 54.97 54.42 1aaq s GLU 21 Cb -0.03 -2.17 -0.03 0.00 0.10 0.00 0.00 34.13 32.00 1aaq s GLU 21 CO 0.16 0.25 -0.14 0.00 0.02 0.00 0.00 175.26 175.54 1aaq s ALA 22 N 0.16 1.37 -0.25 5.21 0.00 -0.74 -4.42 121.76 123.09 1aaq s ALA 22 Ca -0.12 -1.17 -0.12 0.00 0.00 0.00 0.00 51.96 50.54 1aaq s ALA 22 Cb -0.16 -0.09 -0.05 0.00 0.00 0.00 0.00 23.12 22.83 1aaq s ALA 22 CO 0.06 0.14 0.25 -1.17 0.00 0.00 0.00 175.76 175.04 1aaq s LEU 23 N -2.14 4.08 -0.27 0.00 2.96 -0.69 -1.07 118.68 121.55 1aaq s LEU 23 Ca 0.04 0.18 -0.29 0.00 -0.22 0.00 0.00 54.13 53.84 1aaq s LEU 23 Cb -0.07 -2.24 -0.03 0.00 0.50 0.00 0.00 46.19 44.35 1aaq s LEU 23 CO 0.03 -0.04 1.83 -0.76 -1.32 0.00 0.00 176.35 176.08 1aaq s LEU 24 N 1.50 3.63 -0.28 -0.68 1.43 -0.63 -2.42 118.68 121.23 1aaq s LEU 24 Ca 0.11 1.53 -0.01 0.00 -1.03 0.00 0.00 54.13 54.73 1aaq s LEU 24 Cb -0.15 -3.53 0.05 0.00 0.03 0.00 0.00 46.19 42.59 1aaq s LEU 24 CO 0.08 -1.61 -0.03 -0.62 0.23 0.00 0.00 176.35 174.40 1aaq s ASP 25 N 5.89 4.70 0.08 2.29 -1.08 -0.93 -4.86 116.67 122.76 1aaq s ASP 25 Ca 0.81 -1.20 0.27 0.00 -0.52 0.00 0.00 52.55 51.92 1aaq s ASP 25 Cb -0.26 -1.68 1.05 0.00 -1.46 0.00 0.00 42.92 40.57 1aaq s ASP 25 CO 0.33 -0.22 1.85 0.35 0.52 0.00 0.00 175.17 178.00 1aaq n THR 26 N 4.61 0.28 -1.14 1.71 -2.24 -1.26 -3.32 114.28 112.92 1aaq n THR 26 Ca -0.14 -0.09 -0.08 0.00 -2.27 0.00 0.00 64.05 61.48 1aaq n THR 26 Cb 0.44 -0.57 0.26 0.00 -2.10 0.00 0.00 70.33 68.36 1aaq n THR 26 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1aaq n GLY 27 N 1.32 4.06 3.15 3.38 0.00 -1.26 -4.86 105.19 110.97 1aaq n GLY 27 Ca 0.06 -1.06 -0.32 0.00 0.00 0.00 0.00 46.02 44.70 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 -3.08 2.21 -0.19 4.61 0.00 -1.21 -5.02 121.76 119.08 1aaq s ALA 28 Ca 0.53 -1.08 0.16 0.00 0.00 0.00 0.00 51.96 51.57 1aaq s ALA 28 Cb 0.43 -1.02 0.08 0.00 0.00 0.00 0.00 23.12 22.62 1aaq s ALA 28 CO 0.11 -0.10 1.42 -0.44 0.00 0.00 0.00 175.76 176.75 1aaq h ASP 29 N 7.46 0.00 -3.01 0.00 3.32 -1.89 0.74 116.42 123.04 1aaq h ASP 29 Ca -0.35 0.00 -0.63 0.00 0.02 0.00 0.00 57.03 56.07 1aaq h ASP 29 Cb 1.18 0.00 -0.15 0.00 0.22 0.00 0.00 39.33 40.58 1aaq h ASP 29 CO 0.56 0.45 -0.75 -1.81 -1.72 0.00 0.00 179.24 175.97 1aaq s ASP 30 N -6.39 4.00 -0.28 6.45 1.01 -1.26 -2.59 116.67 117.61 1aaq s ASP 30 Ca 0.04 -0.68 -0.17 0.00 0.71 0.00 0.00 52.55 52.45 1aaq s ASP 30 Cb 0.07 -0.57 -0.03 0.00 1.01 0.00 0.00 42.92 43.40 1aaq s ASP 30 CO 0.74 0.10 0.47 -0.89 0.21 0.00 0.00 175.17 175.81 1aaq s THR 31 N -1.74 5.09 -0.10 -1.27 2.01 -1.26 -3.69 115.64 114.68 1aaq s THR 31 Ca 0.24 0.69 0.04 0.00 0.31 0.00 0.00 61.69 62.97 1aaq s THR 31 Cb -0.08 -3.82 -0.00 0.00 0.01 0.00 0.00 72.50 68.61 1aaq s THR 31 CO 0.14 0.05 -0.24 -0.69 -0.69 0.00 0.00 174.62 173.19 1aaq s VAL 32 N 2.26 2.02 0.06 3.82 1.01 -0.72 -2.47 120.40 126.38 1aaq s VAL 32 Ca 0.19 -1.00 0.08 0.00 0.00 0.00 0.00 61.98 61.25 1aaq s VAL 32 Cb -0.16 -1.75 -0.03 0.00 0.00 0.00 0.00 36.38 34.45 1aaq s VAL 32 CO 0.10 0.55 -0.23 -0.76 0.00 0.00 0.00 175.10 174.76 1aaq s LEU 33 N 0.33 2.20 0.81 3.92 1.43 0.05 -1.41 118.68 126.01 1aaq s LEU 33 Ca -0.18 -0.59 -0.11 0.00 -1.03 0.00 0.00 54.13 52.22 1aaq s LEU 33 Cb -0.18 -1.10 0.08 0.00 0.03 0.00 0.00 46.19 45.03 1aaq s LEU 33 CO 0.08 0.18 1.09 -1.83 0.23 0.00 0.00 176.35 176.11 1aaq s GLU 34 N -1.37 1.96 -0.31 1.70 -1.05 -1.26 -1.31 118.70 117.06 1aaq s GLU 34 Ca 0.09 1.01 -0.43 0.00 -0.15 0.00 0.00 54.97 55.49 1aaq s GLU 34 Cb -0.09 -1.87 -0.19 0.00 -0.44 0.00 0.00 34.13 31.53 1aaq s GLU 34 CO 0.03 -1.81 1.52 0.39 0.95 0.00 0.00 175.26 176.34 1aaq n GLU 35 N -3.61 0.38 -3.87 -4.83 -0.58 -1.13 -4.69 120.64 102.31 1aaq n GLU 35 Ca 0.08 0.14 -0.09 0.00 -0.42 0.00 0.00 57.16 56.87 1aaq n GLU 35 Cb 0.54 -1.70 -0.06 0.00 -0.57 0.00 0.00 31.44 29.65 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 2.38 1.10 -0.95 3.49 0.23 -1.26 -5.07 119.30 119.21 1aaq s MET 36 Ca 0.99 -1.03 -0.23 0.00 -1.03 0.00 0.00 55.69 54.40 1aaq s MET 36 Cb -1.31 0.40 0.06 0.00 -1.53 0.00 0.00 34.83 32.45 1aaq s MET 36 CO 0.71 -0.40 1.35 -1.54 -2.03 0.00 0.00 175.02 173.10 1aaq s SER 37 N -2.91 6.46 0.03 -1.18 1.04 -1.26 -5.01 113.70 110.87 1aaq s SER 37 Ca 0.11 -1.39 0.09 0.00 0.48 0.00 0.00 55.95 55.24 1aaq s SER 37 Cb 0.03 -2.53 -0.03 0.00 0.10 0.00 0.00 66.02 63.59 1aaq s SER 37 CO -0.04 -1.48 -0.26 -0.76 0.98 0.00 0.00 173.24 171.68 1aaq s LEU 38 N 4.65 2.14 0.17 2.42 1.43 -1.26 -4.95 118.68 123.28 1aaq s LEU 38 Ca 0.41 -0.56 0.03 0.00 -1.03 0.00 0.00 54.13 52.98 1aaq s LEU 38 Cb -0.03 -1.28 -0.03 0.00 0.03 0.00 0.00 46.19 44.88 1aaq s LEU 38 CO -0.06 0.27 0.30 -2.16 0.23 0.00 0.00 176.35 174.93 1aaq s PRO 39 N -1.09 3.43 0.00 1.29 0.04 -1.26 -4.99 135.00 132.43 1aaq s PRO 39 Ca 0.11 -0.64 0.00 0.00 0.04 0.00 0.00 61.00 60.51 1aaq s PRO 39 Cb -0.10 -2.95 0.00 0.00 0.04 0.00 0.00 34.50 31.50 1aaq s PRO 39 CO 0.01 0.50 0.00 0.41 0.04 0.00 0.00 177.00 177.96 1aaq n GLY 40 N -0.75 -0.27 3.58 0.56 0.00 -1.26 -5.03 105.19 102.02 1aaq n GLY 40 Ca -0.07 -2.17 -0.24 0.00 0.00 0.00 0.00 46.02 43.53 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 2.03 0.18 1.61 1.81 -1.26 -5.14 118.95 118.18 1aaq s ARG 41 Ca 0.00 -1.63 -0.23 0.00 -1.72 0.00 0.00 55.73 52.14 1aaq s ARG 41 Cb 0.00 -1.96 0.06 0.00 -0.45 0.00 0.00 34.95 32.60 1aaq s ARG 41 CO 0.00 0.28 0.70 1.67 -0.68 0.00 0.00 175.30 177.27 1aaq s TRP 42 N -2.45 -0.38 0.05 -0.53 1.48 -1.26 -4.66 118.94 111.19 1aaq s TRP 42 Ca 0.32 0.09 0.04 0.00 -1.06 0.00 0.00 56.10 55.49 1aaq s TRP 42 Cb -0.04 0.61 -0.04 0.00 -1.16 0.00 0.00 33.47 32.84 1aaq s TRP 42 CO 0.18 -0.93 -0.02 0.15 -4.06 0.00 0.00 176.95 172.26 1aaq s LYS 43 N -3.70 2.57 0.69 3.25 3.01 -0.35 -4.88 119.74 120.33 1aaq s LYS 43 Ca 0.05 -0.77 -0.17 0.00 -1.01 0.00 0.00 55.97 54.08 1aaq s LYS 43 Cb -0.03 -2.54 -0.01 0.00 -1.01 0.00 0.00 37.83 34.24 1aaq s LYS 43 CO -0.05 0.57 0.94 -0.35 0.51 0.00 0.00 175.35 176.97 1aaq n PRO 44 N 1.01 0.61 -3.84 -1.68 -0.04 -1.26 0.69 135.00 130.48 1aaq n PRO 44 Ca -0.13 0.26 -0.03 0.00 -0.04 0.00 0.00 63.50 63.56 1aaq n PRO 44 Cb 0.52 -2.18 0.01 0.00 -0.04 0.00 0.00 33.50 31.81 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 -3.13 1.23 -0.06 0.54 2.20 -1.14 -4.76 119.74 114.62 1aaq s LYS 45 Ca 0.74 -0.76 -0.04 0.00 -0.36 0.00 0.00 55.97 55.54 1aaq s LYS 45 Cb -0.37 0.36 0.03 0.00 -1.51 0.00 0.00 37.83 36.34 1aaq s LYS 45 CO 0.49 -0.57 0.16 1.41 -0.36 0.00 0.00 175.35 176.48 1aaq s MET 46 N -2.43 0.14 0.04 4.03 1.75 -1.26 -1.33 119.30 120.24 1aaq s MET 46 Ca 0.19 0.30 0.07 0.00 -1.25 0.00 0.00 55.69 55.01 1aaq s MET 46 Cb -0.02 -0.04 -0.02 0.00 2.84 0.00 0.00 34.83 37.59 1aaq s MET 46 CO 0.04 -0.09 -0.21 -1.50 -0.65 0.00 0.00 175.02 172.61 1aaq s ILE 47 N 0.63 1.68 0.19 10.11 1.10 0.09 -4.92 121.20 130.08 1aaq s ILE 47 Ca -0.05 -1.16 -0.03 0.00 -0.51 0.00 0.00 60.65 58.90 1aaq s ILE 47 Cb -0.06 -1.45 -0.05 0.00 0.15 0.00 0.00 42.46 41.05 1aaq s ILE 47 CO -0.03 0.25 0.41 -0.83 -2.11 0.00 0.00 174.94 172.62 1aaq s GLY 48 N -1.09 1.95 0.00 1.50 0.00 -1.26 -0.45 107.32 107.98 1aaq s GLY 48 Ca 0.08 -0.70 0.00 0.00 0.00 0.00 0.00 44.72 44.10 1aaq s GLY 48 CO 0.01 -0.63 0.00 0.61 0.00 0.00 0.00 173.10 173.09 1aaq n GLY 49 N -0.45 3.85 3.72 0.20 0.00 0.15 -4.97 105.19 107.70 1aaq n GLY 49 Ca -0.03 -1.20 -0.41 0.00 0.00 0.00 0.00 46.02 44.37 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 -2.08 4.47 -1.23 -0.61 1.10 -1.26 -3.67 121.20 117.92 1aaq s ILE 50 Ca 0.00 1.92 0.00 0.00 -0.51 0.00 0.00 60.65 62.06 1aaq s ILE 50 Cb 0.00 -4.23 0.00 0.00 0.15 0.00 0.00 42.46 38.38 1aaq s ILE 50 CO 0.00 0.24 0.00 0.61 -2.11 0.00 0.00 174.94 173.68 1aaq n GLY 51 N 2.55 0.74 0.00 1.50 0.00 -1.26 -4.89 105.19 103.83 1aaq n GLY 51 Ca 0.04 -0.41 0.00 0.00 0.00 0.00 0.00 46.02 45.66 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 -1.27 0.69 2.88 -0.02 0.00 -1.24 -5.11 105.19 101.13 1aaq n GLY 52 Ca -0.14 -1.19 -0.17 0.00 0.00 0.00 0.00 46.02 44.53 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 -2.00 0.40 0.17 1.61 0.08 -1.26 -0.67 117.98 116.30 1aaq s PHE 53 Ca 0.00 -0.06 0.06 0.00 0.12 0.00 0.00 56.93 57.05 1aaq s PHE 53 Cb 0.00 -0.37 -0.04 0.00 -0.57 0.00 0.00 43.02 42.04 1aaq s PHE 53 CO 0.00 -0.08 -0.12 0.96 -0.10 0.00 0.00 175.22 175.87 1aaq s ILE 54 N 0.52 1.42 -0.20 0.64 -4.36 0.41 -4.93 121.20 114.70 1aaq s ILE 54 Ca -0.05 -2.07 -0.14 0.00 -0.26 0.00 0.00 60.65 58.12 1aaq s ILE 54 Cb -0.09 -1.88 -0.04 0.00 1.25 0.00 0.00 42.46 41.70 1aaq s ILE 54 CO -0.01 -0.64 0.33 -0.75 0.24 0.00 0.00 174.94 174.11 1aaq s LYS 55 N -3.54 4.18 0.43 0.37 2.47 -1.26 -0.73 119.74 121.66 1aaq s LYS 55 Ca 0.18 0.09 0.04 0.00 -1.56 0.00 0.00 55.97 54.72 1aaq s LYS 55 Cb 0.00 -3.50 -0.04 0.00 -1.46 0.00 0.00 37.83 32.83 1aaq s LYS 55 CO 0.03 0.06 0.04 0.14 0.16 0.00 0.00 175.35 175.79 1aaq s VAL 56 N 1.02 1.25 -0.19 4.02 -7.23 -0.44 -4.57 120.40 114.26 1aaq s VAL 56 Ca 0.16 -2.00 0.01 0.00 -1.81 0.00 0.00 61.98 58.35 1aaq s VAL 56 Cb -0.14 -2.52 0.02 0.00 0.56 0.00 0.00 36.38 34.31 1aaq s VAL 56 CO 0.06 0.00 -0.19 -0.13 -0.31 0.00 0.00 175.10 174.53 1aaq s ARG 57 N -3.80 2.89 -0.25 4.82 0.52 -0.50 -2.89 118.95 119.74 1aaq s ARG 57 Ca 0.22 -0.86 -0.29 0.00 -0.52 0.00 0.00 55.73 54.28 1aaq s ARG 57 Cb 0.05 -2.57 0.01 0.00 0.52 0.00 0.00 34.95 32.96 1aaq s ARG 57 CO 0.11 -0.24 1.03 -1.14 0.02 0.00 0.00 175.30 175.08 1aaq s GLN 58 N 1.28 4.22 -0.07 3.54 0.74 0.22 -2.47 119.66 127.12 1aaq s GLN 58 Ca 0.04 1.28 0.01 0.00 0.05 0.00 0.00 55.36 56.75 1aaq s GLN 58 Cb -0.14 -3.66 -0.03 0.00 1.10 0.00 0.00 33.01 30.29 1aaq s GLN 58 CO -0.12 -0.67 -0.09 0.71 -0.55 0.00 0.00 175.29 174.56 1aaq s TYR 59 N 3.26 2.86 0.43 1.67 1.51 -0.67 -1.21 117.35 125.19 1aaq s TYR 59 Ca 0.44 -0.08 0.07 0.00 -1.01 0.00 0.00 57.07 56.49 1aaq s TYR 59 Cb -0.15 -1.70 -0.03 0.00 -0.11 0.00 0.00 41.96 39.98 1aaq s TYR 59 CO 0.08 0.25 0.30 -0.51 -1.11 0.00 0.00 175.55 174.56 1aaq s ASP 60 N -0.68 4.77 -1.89 2.29 1.11 -1.26 -2.19 116.67 118.81 1aaq s ASP 60 Ca 0.10 -0.92 0.00 0.00 0.18 0.00 0.00 52.55 51.91 1aaq s ASP 60 Cb -0.11 -0.45 0.00 0.00 1.07 0.00 0.00 42.92 43.43 1aaq s ASP 60 CO 0.01 -0.65 0.00 0.00 1.18 0.00 0.00 175.17 175.71 1aaq n GLN 61 N -1.45 -1.63 -2.35 8.23 1.13 -1.00 -4.92 117.38 115.39 1aaq n GLN 61 Ca 0.01 1.07 -0.34 0.00 -1.94 0.00 0.00 57.00 55.80 1aaq n GLN 61 Cb 0.63 -5.67 -0.02 0.00 0.11 0.00 0.00 30.24 25.29 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 -2.98 3.69 -0.51 5.09 -1.09 -0.23 -4.64 121.20 120.52 1aaq s ILE 62 Ca 0.00 0.97 -0.21 0.00 -2.23 0.00 0.00 60.65 59.18 1aaq s ILE 62 Cb 0.00 -3.40 0.05 0.00 -1.58 0.00 0.00 42.46 37.53 1aaq s ILE 62 CO 0.00 -0.30 0.75 -0.51 -1.23 0.00 0.00 174.94 173.65 1aaq s ILE 63 N -2.08 4.68 -0.22 2.92 1.10 -1.26 -3.89 121.20 122.45 1aaq s ILE 63 Ca 0.67 -0.09 -0.05 0.00 -0.51 0.00 0.00 60.65 60.67 1aaq s ILE 63 Cb -0.17 -4.37 -0.01 0.00 0.15 0.00 0.00 42.46 38.05 1aaq s ILE 63 CO 0.26 -0.88 -0.01 -0.63 -2.11 0.00 0.00 174.94 171.56 1aaq s ILE 64 N 3.16 3.64 -0.34 2.00 1.09 -1.00 -4.39 121.20 125.36 1aaq s ILE 64 Ca 0.22 -0.40 -0.13 0.00 -1.10 0.00 0.00 60.65 59.24 1aaq s ILE 64 Cb -0.16 -2.67 -0.02 0.00 -1.06 0.00 0.00 42.46 38.56 1aaq s ILE 64 CO 0.16 0.41 0.24 -1.61 -0.10 0.00 0.00 174.94 174.03 1aaq s GLU 65 N 1.44 3.50 -0.25 2.79 2.02 -0.35 -1.85 118.70 126.00 1aaq s GLU 65 Ca 0.05 -0.64 0.02 0.00 0.02 0.00 0.00 54.97 54.42 1aaq s GLU 65 Cb -0.14 -3.80 0.05 0.00 0.10 0.00 0.00 34.13 30.33 1aaq s GLU 65 CO -0.01 -0.44 -0.11 -1.50 0.02 0.00 0.00 175.26 173.23 1aaq s ILE 66 N 1.72 2.30 -1.33 -1.63 2.07 0.58 -1.57 121.20 123.35 1aaq s ILE 66 Ca 0.06 -1.46 -0.15 0.00 -1.41 0.00 0.00 60.65 57.69 1aaq s ILE 66 Cb -0.17 -2.28 0.01 0.00 0.13 0.00 0.00 42.46 40.15 1aaq s ILE 66 CO 0.10 0.06 0.47 0.00 -1.91 0.00 0.00 174.94 173.67 1aaq n GLY 68 N -2.11 2.28 3.91 0.00 0.00 -1.26 -5.00 105.19 103.01 1aaq n GLY 68 Ca -0.21 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.51 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 -3.05 3.49 0.14 1.61 3.76 -0.61 -5.08 115.29 115.55 1aaq s HIS 69 Ca 0.00 0.38 0.03 0.00 -0.15 0.00 0.00 55.06 55.32 1aaq s HIS 69 Cb 0.00 -1.87 -0.04 0.00 1.11 0.00 0.00 32.58 31.79 1aaq s HIS 69 CO 0.00 0.49 0.25 0.15 -0.85 0.00 0.00 174.74 174.77 1aaq s LYS 70 N -2.75 3.34 0.20 1.40 1.02 -1.26 -0.31 119.74 121.38 1aaq s LYS 70 Ca 0.38 -0.63 -0.21 0.00 0.02 0.00 0.00 55.97 55.53 1aaq s LYS 70 Cb -0.12 -2.92 0.05 0.00 -0.52 0.00 0.00 37.83 34.32 1aaq s LYS 70 CO 0.27 0.52 0.61 0.00 -0.92 0.00 0.00 175.35 175.84 1aaq s ALA 71 N -1.71 -1.35 -0.03 5.17 0.00 -0.77 -4.91 121.76 118.15 1aaq s ALA 71 Ca 0.34 0.12 -0.01 0.00 0.00 0.00 0.00 51.96 52.41 1aaq s ALA 71 Cb -0.11 0.87 0.03 0.00 0.00 0.00 0.00 23.12 23.91 1aaq s ALA 71 CO 0.27 -0.85 0.07 -1.50 0.00 0.00 0.00 175.76 173.75 1aaq s ILE 72 N -3.82 -0.06 0.00 0.00 2.07 -1.26 -2.38 121.20 115.75 1aaq s ILE 72 Ca 0.05 0.21 0.00 0.00 -1.41 0.00 0.00 60.65 59.51 1aaq s ILE 72 Cb -0.02 -0.13 0.00 0.00 0.13 0.00 0.00 42.46 42.44 1aaq s ILE 72 CO -0.05 0.09 0.00 0.61 -1.91 0.00 0.00 174.94 173.67 1aaq n GLY 73 N 4.22 0.95 3.72 1.50 0.00 -1.25 -4.87 105.19 109.45 1aaq n GLY 73 Ca -0.27 -0.68 -0.38 0.00 0.00 0.00 0.00 46.02 44.69 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 -2.16 5.21 -0.06 2.61 2.01 -1.26 -1.07 115.64 120.92 1aaq s THR 74 Ca 0.00 0.86 0.04 0.00 0.31 0.00 0.00 61.69 62.90 1aaq s THR 74 Cb 0.00 -3.78 0.00 0.00 0.01 0.00 0.00 72.50 68.73 1aaq s THR 74 CO 0.00 0.32 -0.17 -0.69 -0.69 0.00 0.00 174.62 173.40 1aaq s VAL 75 N 0.71 1.42 -0.18 3.82 1.01 -0.93 -4.52 120.40 121.73 1aaq s VAL 75 Ca 0.24 -0.68 -0.01 0.00 0.00 0.00 0.00 61.98 61.52 1aaq s VAL 75 Cb -0.15 -1.24 -0.00 0.00 0.00 0.00 0.00 36.38 34.99 1aaq s VAL 75 CO 0.09 0.41 -0.12 -0.76 0.00 0.00 0.00 175.10 174.72 1aaq s LEU 76 N 0.26 2.57 -0.14 3.92 1.02 -1.03 -1.66 118.68 123.62 1aaq s LEU 76 Ca -0.09 -0.46 -0.00 0.00 0.02 0.00 0.00 54.13 53.59 1aaq s LEU 76 Cb -0.14 -1.61 -0.01 0.00 0.02 0.00 0.00 46.19 44.45 1aaq s LEU 76 CO 0.03 0.04 -0.12 -0.69 0.02 0.00 0.00 176.35 175.64 1aaq s VAL 77 N 1.06 3.06 0.00 -1.59 1.01 -1.03 -0.77 120.40 122.14 1aaq s VAL 77 Ca -0.00 -0.65 0.00 0.00 0.00 0.00 0.00 61.98 61.32 1aaq s VAL 77 Cb -0.15 -2.30 0.00 0.00 0.00 0.00 0.00 36.38 33.94 1aaq s VAL 77 CO -0.03 0.52 0.00 0.61 0.00 0.00 0.00 175.10 176.20 1aaq n GLY 78 N 3.67 2.10 2.30 4.51 0.00 -0.43 -1.41 105.19 115.94 1aaq n GLY 78 Ca -0.18 -0.64 -0.22 0.00 0.00 0.00 0.00 46.02 44.98 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 2.37 -1.57 1.61 -0.04 -1.26 -2.84 135.00 133.27 1aaq n PRO 79 Ca 0.00 -1.87 -0.32 0.00 -0.04 0.00 0.00 63.50 61.28 1aaq n PRO 79 Cb 0.00 -2.13 0.06 0.00 -0.04 0.00 0.00 33.50 31.39 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 -0.83 3.59 -0.88 0.52 -1.32 -1.26 -4.97 115.64 110.49 1aaq s THR 80 Ca 0.62 0.60 0.28 0.00 -1.21 0.00 0.00 61.69 61.97 1aaq s THR 80 Cb 0.35 -3.17 0.26 0.00 -1.51 0.00 0.00 72.50 68.43 1aaq s THR 80 CO -0.13 -0.60 1.86 -0.81 -2.21 0.00 0.00 174.62 172.73 1aaq n PRO 81 N -2.96 0.12 -3.66 7.08 -0.04 -1.26 -4.68 135.00 129.61 1aaq n PRO 81 Ca 0.09 0.09 -0.15 0.00 -0.04 0.00 0.00 63.50 63.49 1aaq n PRO 81 Cb 0.53 -1.63 -0.07 0.00 -0.04 0.00 0.00 33.50 32.28 1aaq n PRO 81 CO 0.00 0.00 0.00 0.54 -0.04 0.00 0.00 175.50 176.00 1aaq s VAL 82 N -3.04 0.03 0.21 0.52 0.11 -1.26 -5.07 120.40 111.90 1aaq s VAL 82 Ca 0.12 -0.28 -0.30 0.00 -2.93 0.00 0.00 61.98 58.60 1aaq s VAL 82 Cb 0.16 -0.78 -0.09 0.00 -1.53 0.00 0.00 36.38 34.14 1aaq s VAL 82 CO 0.56 -0.15 1.33 0.20 -3.33 0.00 0.00 175.10 173.71 1aaq s ASN 83 N -1.29 6.85 -0.17 3.54 0.01 -1.26 -4.62 114.94 118.01 1aaq s ASN 83 Ca -0.12 2.46 0.01 0.00 -0.71 0.00 0.00 52.86 54.49 1aaq s ASN 83 Cb -0.03 -2.61 0.03 0.00 0.41 0.00 0.00 41.25 39.05 1aaq s ASN 83 CO 0.07 -0.56 -0.13 -0.63 -1.51 0.00 0.00 177.10 174.34 1aaq s ILE 84 N 0.04 1.59 -0.22 0.60 1.01 -0.50 -1.70 121.20 122.04 1aaq s ILE 84 Ca 0.57 -0.77 -0.19 0.00 0.00 0.00 0.00 60.65 60.26 1aaq s ILE 84 Cb -0.37 -1.56 -0.03 0.00 0.01 0.00 0.00 42.46 40.50 1aaq s ILE 84 CO 0.40 0.35 0.55 -0.63 0.00 0.00 0.00 174.94 175.61 1aaq s ILE 85 N 1.45 5.07 0.00 2.92 -1.09 -1.01 -1.75 121.20 126.78 1aaq s ILE 85 Ca 0.03 1.01 0.00 0.00 -2.23 0.00 0.00 60.65 59.46 1aaq s ILE 85 Cb -0.14 -3.87 0.00 0.00 -1.58 0.00 0.00 42.46 36.87 1aaq s ILE 85 CO -0.10 0.13 0.00 0.61 -1.23 0.00 0.00 174.94 174.35 1aaq n GLY 86 N 3.98 3.07 0.28 6.18 0.00 -1.24 -2.18 105.19 115.27 1aaq n GLY 86 Ca -0.03 -2.15 0.13 0.00 0.00 0.00 0.00 46.02 43.97 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 -0.30 1.61 3.08 -0.93 -1.79 114.38 116.05 1aaq h ARG 87 Ca 0.00 0.00 -0.07 0.00 0.07 0.00 0.00 59.98 59.98 1aaq h ARG 87 Cb 0.00 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 30.03 1aaq h ARG 87 CO 0.00 0.06 -0.11 -2.95 -1.07 0.00 0.00 179.97 175.90 1aaq h ASN 88 N 0.00 0.49 0.04 7.04 -1.07 -1.76 -3.19 115.58 117.13 1aaq h ASN 88 Ca -0.00 -0.12 -0.29 0.00 0.07 0.00 0.00 56.30 55.96 1aaq h ASN 88 Cb 0.16 -0.13 -0.03 0.00 -2.07 0.00 0.00 38.32 36.25 1aaq h ASN 88 CO 0.01 0.64 -1.58 0.18 0.07 0.00 0.00 177.43 176.75 1aaq n LEU 89 N -4.21 2.12 -0.35 6.14 4.77 -0.80 -4.23 117.00 120.43 1aaq n LEU 89 Ca 0.01 0.34 0.34 0.00 -0.03 0.00 0.00 56.01 56.67 1aaq n LEU 89 Cb 0.31 -1.00 0.60 0.00 -2.33 0.00 0.00 43.42 41.00 1aaq n LEU 89 CO 0.40 0.48 1.08 0.18 -1.33 0.00 0.00 177.39 178.21 1aaq n LEU 90 N -4.12 0.31 -0.10 2.23 4.32 -0.74 0.13 117.00 119.03 1aaq n LEU 90 Ca -0.34 1.57 -0.07 0.00 -0.02 0.00 0.00 56.01 57.15 1aaq n LEU 90 Cb 0.81 -0.77 0.10 0.00 -1.62 0.00 0.00 43.42 41.94 1aaq n LEU 90 CO 0.25 -1.75 0.75 0.71 -1.22 0.00 0.00 177.39 176.14 1aaq h THR 91 N 0.00 1.26 -0.18 -5.08 1.35 -1.75 -0.06 112.91 108.45 1aaq h THR 91 Ca 0.85 -1.25 -0.09 0.00 -0.55 0.00 0.00 66.41 65.37 1aaq h THR 91 Cb 2.36 1.10 -0.01 0.00 -1.73 0.00 0.00 68.15 69.87 1aaq h THR 91 CO -0.68 0.42 -0.27 -0.61 -0.25 0.00 0.00 175.52 174.13 1aaq h GLN 92 N 0.72 0.34 -0.35 4.72 4.15 0.87 -1.71 115.11 123.84 1aaq h GLN 92 Ca 0.11 -0.12 0.00 0.00 0.77 0.00 0.00 58.65 59.41 1aaq h GLN 92 Cb 0.66 -0.02 0.00 0.00 0.21 0.00 0.00 27.48 28.33 1aaq h GLN 92 CO 0.05 0.58 0.00 0.44 -1.93 0.00 0.00 178.83 177.97 1aaq n ILE 93 N -4.13 0.46 -1.20 2.39 -5.35 -1.10 -4.96 119.36 105.47 1aaq n ILE 93 Ca -0.01 -0.53 -0.03 0.00 -0.27 0.00 0.00 62.75 61.91 1aaq n ILE 93 Cb 0.39 0.39 -0.01 0.00 -1.74 0.00 0.00 39.64 38.67 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 1.21 0.60 3.77 3.28 0.00 -0.65 -5.05 105.19 108.36 1aaq n GLY 94 Ca 0.16 -0.90 -0.35 0.00 0.00 0.00 0.00 46.02 44.93 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 -1.84 0.12 0.06 0.00 -4.23 -1.26 -4.75 115.64 103.74 1aaq s THR 96 Ca 0.72 -0.97 -0.15 0.00 -1.18 0.00 0.00 61.69 60.11 1aaq s THR 96 Cb -0.24 -0.69 -0.06 0.00 1.34 0.00 0.00 72.50 72.85 1aaq s THR 96 CO 0.29 -0.53 0.47 -0.22 -0.54 0.00 0.00 174.62 174.08 1aaq s LEU 97 N -1.84 4.44 -0.15 4.79 2.96 -1.26 -5.05 118.68 122.57 1aaq s LEU 97 Ca -0.09 1.03 -0.10 0.00 -0.22 0.00 0.00 54.13 54.74 1aaq s LEU 97 Cb -0.04 -2.84 0.05 0.00 0.50 0.00 0.00 46.19 43.86 1aaq s LEU 97 CO -0.02 0.25 0.38 0.20 -1.32 0.00 0.00 176.35 175.84 1aaq s ASN 98 N -1.31 -0.44 0.00 3.68 -0.87 -1.26 -5.30 114.94 109.44 1aaq s ASN 98 Ca 0.29 0.81 0.00 0.00 -1.57 0.00 0.00 52.86 52.39 1aaq s ASN 98 Cb -0.17 0.74 0.00 0.00 -0.02 0.00 0.00 41.25 41.80 1aaq s ASN 98 CO 0.16 -0.17 0.00 2.22 -2.57 0.00 0.00 177.10 176.75