#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3jto s ASP 5 N 0.00 4.99 -0.14 0.00 1.11 -1.26 -4.74 116.67 116.62 3jto s ASP 5 Ca 0.00 -1.33 -0.11 0.00 0.18 0.00 0.00 52.55 51.29 3jto s ASP 5 Cb 0.00 -1.74 -0.05 0.00 1.07 0.00 0.00 42.92 42.20 3jto s ASP 5 CO 0.00 -0.30 0.23 -0.63 1.18 0.00 0.00 175.17 175.65 3jto s ILE 6 N 1.26 5.35 -0.06 0.77 1.01 -0.85 -4.95 121.20 123.74 3jto s ILE 6 Ca -0.03 0.41 -0.01 0.00 0.00 0.00 0.00 60.65 61.02 3jto s ILE 6 Cb -0.20 -3.54 0.03 0.00 0.01 0.00 0.00 42.46 38.76 3jto s ILE 6 CO -0.01 0.49 0.00 -0.63 0.00 0.00 0.00 174.94 174.79 3jto s ILE 7 N -0.15 0.32 0.10 2.92 1.01 -1.26 -0.99 121.20 123.15 3jto s ILE 7 Ca 0.15 0.12 0.08 0.00 0.00 0.00 0.00 60.65 61.00 3jto s ILE 7 Cb -0.13 -0.46 -0.04 0.00 0.01 0.00 0.00 42.46 41.85 3jto s ILE 7 CO 0.04 0.23 -0.21 -0.31 0.00 0.00 0.00 174.94 174.69 3jto s TYR 8 N 1.72 1.78 0.09 3.97 2.02 -0.50 -2.56 117.35 123.87 3jto s TYR 8 Ca 0.01 -0.42 0.05 0.00 -0.37 0.00 0.00 57.07 56.34 3jto s TYR 8 Cb -0.13 -0.97 -0.04 0.00 -0.40 0.00 0.00 41.96 40.42 3jto s TYR 8 CO -0.04 0.21 -0.03 1.14 -1.57 0.00 0.00 175.55 175.26 3jto s GLN 9 N -1.94 2.43 0.01 -0.62 1.03 0.61 -0.63 119.66 120.55 3jto s GLN 9 Ca 0.07 -0.88 -0.00 0.00 0.04 0.00 0.00 55.36 54.58 3jto s GLN 9 Cb -0.10 -2.48 -0.01 0.00 0.03 0.00 0.00 33.01 30.46 3jto s GLN 9 CO 0.04 0.53 -0.00 -0.06 -2.54 0.00 0.00 175.29 173.26 3jto s PHE 10 N -1.27 0.10 -0.41 9.60 0.08 0.24 -1.38 117.98 124.94 3jto s PHE 10 Ca 0.24 -0.21 0.26 0.00 0.12 0.00 0.00 56.93 57.34 3jto s PHE 10 Cb -0.11 -0.08 0.72 0.00 -0.57 0.00 0.00 43.02 42.98 3jto s PHE 10 CO 0.17 -0.09 1.73 0.45 -0.10 0.00 0.00 175.22 177.38 3jto h HIS 11 N 5.46 0.00 -3.59 0.36 3.86 -1.90 0.19 115.15 119.53 3jto h HIS 11 Ca -0.28 0.00 -0.11 0.00 -1.16 0.00 0.00 60.37 58.82 3jto h HIS 11 Cb 1.21 0.00 -0.17 0.00 1.06 0.00 0.00 27.41 29.51 3jto h HIS 11 CO 0.52 0.00 -0.40 -1.54 0.86 0.00 0.00 177.93 177.37 3jto s SER 12 N -5.49 0.05 0.48 2.45 1.04 -1.26 -4.70 113.70 106.27 3jto s SER 12 Ca 0.07 -0.40 0.25 0.00 0.48 0.00 0.00 55.95 56.35 3jto s SER 12 Cb 0.08 0.29 1.20 0.00 0.10 0.00 0.00 66.02 67.69 3jto s SER 12 CO 0.60 -0.56 1.96 0.15 0.98 0.00 0.00 173.24 176.36 3jto h PHE 13 N 3.43 0.00 -0.82 5.02 3.57 -1.98 -2.52 116.94 123.63 3jto h PHE 13 Ca -0.32 0.00 0.09 0.00 3.53 0.00 0.00 57.97 61.27 3jto h PHE 13 Cb 1.19 0.00 -0.07 0.00 2.79 0.00 0.00 35.95 39.86 3jto h PHE 13 CO 0.50 0.18 0.48 1.49 -2.23 0.00 0.00 178.31 178.72 3jto h GLU 14 N 0.00 0.79 -0.70 1.11 4.57 -1.99 -0.64 114.58 117.72 3jto h GLU 14 Ca -0.00 -0.05 0.07 0.00 -1.18 0.00 0.00 59.36 58.20 3jto h GLU 14 Cb 0.52 -0.18 -0.06 0.00 -0.16 0.00 0.00 28.75 28.88 3jto h GLU 14 CO 0.02 0.52 0.38 -0.44 -1.18 0.00 0.00 179.01 178.32 3jto h ASP 15 N 0.81 0.56 0.06 1.04 3.32 -1.83 -0.88 116.42 119.51 3jto h ASP 15 Ca 0.39 0.03 -0.14 0.00 0.02 0.00 0.00 57.03 57.34 3jto h ASP 15 Cb 0.33 -0.07 -0.01 0.00 0.22 0.00 0.00 39.33 39.80 3jto h ASP 15 CO -0.24 0.35 -0.48 0.40 -1.72 0.00 0.00 179.24 177.56 3jto h ILE 16 N 0.70 1.32 -0.59 0.35 2.04 -1.39 -1.69 117.51 118.24 3jto h ILE 16 Ca 0.32 -1.69 0.00 0.00 1.00 0.00 0.00 64.86 64.49 3jto h ILE 16 Cb 0.22 1.70 -0.03 0.00 -0.74 0.00 0.00 36.82 37.97 3jto h ILE 16 CO -0.20 0.52 0.38 0.40 0.00 0.00 0.00 178.15 179.25 3jto h ILE 17 N 0.38 1.16 -0.24 -0.67 2.04 -0.41 -1.53 117.51 118.24 3jto h ILE 17 Ca 0.02 -0.33 -0.15 0.00 1.00 0.00 0.00 64.86 65.41 3jto h ILE 17 Cb 0.98 0.32 0.00 0.00 -0.74 0.00 0.00 36.82 37.38 3jto h ILE 17 CO 0.09 0.16 -0.43 1.56 0.00 0.00 0.00 178.15 179.53 3jto h GLN 18 N 0.80 0.71 -0.55 2.37 4.20 -0.98 -2.98 115.11 118.68 3jto h GLN 18 Ca 0.21 -0.45 -0.00 0.00 0.06 0.00 0.00 58.65 58.48 3jto h GLN 18 Cb -0.06 0.05 -0.03 0.00 0.30 0.00 0.00 27.48 27.74 3jto h GLN 18 CO -0.04 1.07 0.33 1.25 -0.67 0.00 0.00 178.83 180.76 3jto h LEU 19 N 0.44 0.65 -0.71 1.46 5.85 -1.22 -3.00 115.31 118.78 3jto h LEU 19 Ca 0.01 -0.03 0.15 0.00 0.84 0.00 0.00 57.88 58.85 3jto h LEU 19 Cb 1.03 -0.16 -0.10 0.00 0.37 0.00 0.00 40.66 41.79 3jto h LEU 19 CO 0.10 0.50 0.18 0.28 -0.34 0.00 0.00 178.44 179.16 3jto h SER 20 N 0.75 0.04 -0.47 1.25 0.02 -1.11 -0.52 113.55 113.52 3jto h SER 20 Ca 0.20 0.13 0.09 0.00 -0.84 0.00 0.00 61.79 61.37 3jto h SER 20 Cb -0.03 0.17 -0.10 0.00 0.14 0.00 0.00 62.40 62.59 3jto h SER 20 CO -0.04 -0.01 -0.34 -0.33 -1.14 0.00 0.00 176.83 174.97 3jto h GLU 21 N 0.29 -0.22 -0.64 3.45 4.39 -1.62 0.11 114.58 120.34 3jto h GLU 21 Ca 0.39 0.01 -0.06 0.00 0.34 0.00 0.00 59.36 60.04 3jto h GLU 21 Cb 0.64 0.05 -0.03 0.00 -0.10 0.00 0.00 28.75 29.31 3jto h GLU 21 CO -0.47 -0.15 0.14 0.77 -1.16 0.00 0.00 179.01 178.15 3jto h SER 22 N -0.23 0.95 -0.38 1.42 0.02 -1.37 -2.16 113.55 111.81 3jto h SER 22 Ca 0.19 -0.20 -0.02 0.00 -0.84 0.00 0.00 61.79 60.92 3jto h SER 22 Cb 0.55 -0.25 -0.02 0.00 0.14 0.00 0.00 62.40 62.82 3jto h SER 22 CO -0.60 0.93 0.15 -0.07 -1.14 0.00 0.00 176.83 176.10 3jto h LEU 23 N 0.96 0.53 -1.20 5.07 3.38 -0.64 -2.74 115.31 120.67 3jto h LEU 23 Ca 0.20 -0.17 -0.04 0.00 0.09 0.00 0.00 57.88 57.96 3jto h LEU 23 Cb 0.36 -0.14 -0.02 0.00 0.09 0.00 0.00 40.66 40.95 3jto h LEU 23 CO 0.00 0.56 0.07 -0.61 0.09 0.00 0.00 178.44 178.55 3jto h GLN 24 N 0.47 0.62 0.00 1.13 4.15 -0.69 -0.01 115.11 120.79 3jto h GLN 24 Ca 0.13 -0.12 -0.06 0.00 0.77 0.00 0.00 58.65 59.37 3jto h GLN 24 Cb 0.20 -0.10 -0.01 0.00 0.21 0.00 0.00 27.48 27.78 3jto h GLN 24 CO -0.01 0.60 -0.28 0.00 -1.93 0.00 0.00 178.83 177.21 3jto h ARG 25 N 0.61 0.00 0.00 1.69 3.08 -1.17 -2.69 114.38 115.89 3jto h ARG 25 Ca 0.13 0.00 -0.20 0.00 0.07 0.00 0.00 59.98 59.98 3jto h ARG 25 Cb 0.28 0.00 -0.03 0.00 0.08 0.00 0.00 29.97 30.30 3jto h ARG 25 CO 0.00 0.28 -1.42 -0.84 -1.07 0.00 0.00 179.97 176.92 3jto h ILE 26 N 0.00 0.68 0.00 2.04 3.07 -1.15 -3.49 117.51 118.66 3jto h ILE 26 Ca -0.00 -2.28 0.00 0.00 1.55 0.00 0.00 64.86 64.13 3jto h ILE 26 Cb 0.51 2.21 0.00 0.00 -0.27 0.00 0.00 36.82 39.27 3jto h ILE 26 CO 0.04 0.39 0.00 0.61 -1.05 0.00 0.00 178.15 178.13 3jto n GLY 27 N 1.43 1.03 3.65 0.16 0.00 -0.09 -5.05 105.19 106.33 3jto n GLY 27 Ca -0.11 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.49 3jto n GLY 27 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3jto s ILE 28 N -1.70 3.86 0.00 -0.61 -1.09 -0.79 -4.89 121.20 115.97 3jto s ILE 28 Ca 0.00 1.02 0.00 0.00 -2.23 0.00 0.00 60.65 59.44 3jto s ILE 28 Cb 0.00 -3.70 0.00 0.00 -1.58 0.00 0.00 42.46 37.18 3jto s ILE 28 CO 0.00 -0.14 0.30 0.35 -1.23 0.00 0.00 174.94 174.22 3jto n THR 29 N 5.61 0.00 0.00 2.92 -2.24 -1.26 -3.68 114.28 115.63 3jto n THR 29 Ca 0.16 -0.33 0.00 0.00 -2.27 0.00 0.00 64.05 61.61 3jto n THR 29 Cb 0.44 1.30 0.00 0.00 -2.10 0.00 0.00 70.33 69.97 3jto n THR 29 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3jto n GLY 30 N 0.06 0.97 0.00 3.38 0.00 -1.26 -2.28 105.19 106.07 3jto n GLY 30 Ca 0.00 -0.61 0.00 0.00 0.00 0.00 0.00 46.02 45.41 3jto n GLY 30 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3jto n GLY 31 N 5.00 2.25 3.25 -0.02 0.00 -1.22 -1.27 105.19 113.18 3jto n GLY 31 Ca 0.00 -1.75 -0.30 0.00 0.00 0.00 0.00 46.02 43.97 3jto n GLY 31 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3jto s THR 32 N -2.08 1.92 -0.09 2.61 2.01 -0.28 -1.13 115.64 118.60 3jto s THR 32 Ca 0.00 -1.01 0.01 0.00 0.31 0.00 0.00 61.69 61.00 3jto s THR 32 Cb 0.00 -1.61 -0.02 0.00 0.01 0.00 0.00 72.50 70.87 3jto s THR 32 CO 0.00 0.54 -0.10 -0.69 -0.69 0.00 0.00 174.62 173.68 3jto s VAL 33 N -0.29 3.38 0.08 3.82 1.01 -0.35 -0.83 120.40 127.22 3jto s VAL 33 Ca 0.01 -0.58 0.09 0.00 0.00 0.00 0.00 61.98 61.50 3jto s VAL 33 Cb -0.12 -2.39 -0.03 0.00 0.00 0.00 0.00 36.38 33.85 3jto s VAL 33 CO 0.02 0.57 -0.23 -0.31 0.00 0.00 0.00 175.10 175.14 3jto s TYR 34 N -0.36 2.03 -0.13 5.22 2.02 0.60 -1.60 117.35 125.13 3jto s TYR 34 Ca 0.04 -0.39 0.01 0.00 -0.37 0.00 0.00 57.07 56.36 3jto s TYR 34 Cb -0.12 -1.16 -0.01 0.00 -0.40 0.00 0.00 41.96 40.27 3jto s TYR 34 CO 0.02 0.19 -0.17 -1.58 -1.57 0.00 0.00 175.55 172.44 3jto s HIS 35 N -0.96 2.73 -0.28 2.71 5.65 -0.37 -0.01 115.29 124.78 3jto s HIS 35 Ca 0.10 -0.92 -0.24 0.00 0.25 0.00 0.00 55.06 54.25 3jto s HIS 35 Cb -0.10 -1.83 0.10 0.00 -1.18 0.00 0.00 32.58 29.57 3jto s HIS 35 CO 0.03 -0.38 0.86 -0.47 -0.65 0.00 0.00 174.74 174.14 3jto s TYR 36 N 0.54 -0.68 -1.48 3.88 5.04 -0.09 -0.29 117.35 124.27 3jto s TYR 36 Ca -0.11 1.60 -0.05 0.00 -2.44 0.00 0.00 57.07 56.07 3jto s TYR 36 Cb -0.16 0.34 0.02 0.00 0.35 0.00 0.00 41.96 42.51 3jto s TYR 36 CO 0.04 -0.33 0.50 -0.25 -1.34 0.00 0.00 175.55 174.17 3jto n ASP 37 N 2.71 -5.39 0.00 4.32 8.00 -1.26 -1.16 116.55 123.77 3jto n ASP 37 Ca -0.14 -0.26 0.00 0.00 0.71 0.00 0.00 54.79 55.09 3jto n ASP 37 Cb 0.56 -4.39 0.00 0.00 -0.02 0.00 0.00 41.12 37.26 3jto n ASP 37 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3jto n GLY 38 N -1.36 0.71 3.41 0.44 0.00 -1.26 -5.01 105.19 102.12 3jto n GLY 38 Ca -0.10 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.68 3jto n GLY 38 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3jto s GLN 39 N -0.16 1.51 0.03 1.61 -1.52 -0.31 -4.88 119.66 115.93 3jto s GLN 39 Ca 0.00 -1.60 -0.04 0.00 -1.95 0.00 0.00 55.36 51.77 3jto s GLN 39 Cb 0.00 -1.63 -0.05 0.00 -0.22 0.00 0.00 33.01 31.11 3jto s GLN 39 CO 0.00 0.32 0.25 0.71 -0.25 0.00 0.00 175.29 176.32 3jto s TYR 40 N -2.22 3.55 -0.02 0.91 2.02 0.68 -0.91 117.35 121.36 3jto s TYR 40 Ca 0.23 0.45 0.04 0.00 -0.37 0.00 0.00 57.07 57.43 3jto s TYR 40 Cb -0.06 -1.91 -0.01 0.00 -0.40 0.00 0.00 41.96 39.59 3jto s TYR 40 CO 0.11 0.60 -0.14 -0.06 -1.57 0.00 0.00 175.55 174.49 3jto s PHE 41 N -1.39 1.28 -0.12 2.71 0.08 0.99 0.81 117.98 122.34 3jto s PHE 41 Ca 0.30 -0.27 0.02 0.00 0.12 0.00 0.00 56.93 57.10 3jto s PHE 41 Cb -0.13 -0.84 -0.00 0.00 -0.57 0.00 0.00 43.02 41.48 3jto s PHE 41 CO 0.20 -0.05 -0.19 -1.17 -0.10 0.00 0.00 175.22 173.90 3jto s LEU 42 N -0.20 2.34 -0.16 -0.37 2.96 0.20 -0.29 118.68 123.16 3jto s LEU 42 Ca 0.03 -0.48 0.01 0.00 -0.22 0.00 0.00 54.13 53.47 3jto s LEU 42 Cb -0.07 -1.50 0.01 0.00 0.50 0.00 0.00 46.19 45.13 3jto s LEU 42 CO -0.00 0.14 -0.17 -0.55 -1.32 0.00 0.00 176.35 174.45 3jto s SER 43 N 0.45 3.45 -0.12 3.68 0.15 -0.01 -1.41 113.70 119.89 3jto s SER 43 Ca -0.14 -0.54 0.01 0.00 0.70 0.00 0.00 55.95 55.98 3jto s SER 43 Cb -0.17 -1.53 -0.01 0.00 -1.71 0.00 0.00 66.02 62.60 3jto s SER 43 CO 0.06 0.05 -0.17 -0.76 1.20 0.00 0.00 173.24 173.63 3jto s LEU 44 N 1.00 2.52 -0.09 3.45 1.43 -0.17 -1.12 118.68 125.70 3jto s LEU 44 Ca -0.02 -0.40 0.06 0.00 -1.03 0.00 0.00 54.13 52.74 3jto s LEU 44 Cb -0.15 -1.55 -0.10 0.00 0.03 0.00 0.00 46.19 44.43 3jto s LEU 44 CO -0.04 0.16 0.00 -0.62 0.23 0.00 0.00 176.35 176.08 3jto n GLU 45 N 3.52 2.10 -3.90 1.70 1.02 -1.26 -2.00 120.64 121.82 3jto n GLU 45 Ca -0.18 0.01 -0.35 0.00 -0.02 0.00 0.00 57.16 56.62 3jto n GLU 45 Cb 0.53 -1.22 -0.14 0.00 -0.02 0.00 0.00 31.44 30.59 3jto n GLU 45 CO 0.00 0.00 0.00 0.34 1.18 0.00 0.00 177.13 178.65 3jto s ASP 46 N -4.27 4.90 0.00 1.62 2.15 -1.26 -4.84 116.67 114.97 3jto s ASP 46 Ca -0.07 -1.26 0.26 0.00 0.43 0.00 0.00 52.55 51.91 3jto s ASP 46 Cb 0.03 -1.72 0.59 0.00 -0.30 0.00 0.00 42.92 41.52 3jto s ASP 46 CO 0.33 -0.26 1.48 0.18 -0.17 0.00 0.00 175.17 176.73 3jto n LEU 47 N 4.63 2.03 0.00 -1.34 4.32 -1.26 -4.91 117.00 120.47 3jto n LEU 47 Ca -0.13 -0.67 0.00 0.00 -0.02 0.00 0.00 56.01 55.18 3jto n LEU 47 Cb 0.43 -0.02 0.00 0.00 -1.62 0.00 0.00 43.42 42.22 3jto n LEU 47 CO 0.27 0.34 0.00 0.61 -1.22 0.00 0.00 177.39 177.39 3jto n GLY 48 N 1.29 3.37 1.02 -0.72 0.00 -1.26 -1.74 105.19 107.14 3jto n GLY 48 Ca 0.15 -0.18 0.08 0.00 0.00 0.00 0.00 46.02 46.08 3jto n GLY 48 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 3jto n SER 49 N 4.23 2.95 -4.77 1.61 3.41 -1.26 -4.94 113.62 114.86 3jto n SER 49 Ca 0.00 -2.03 -0.40 0.00 -0.26 0.00 0.00 58.87 56.18 3jto n SER 49 Cb 0.00 -0.37 -0.06 0.00 -0.26 0.00 0.00 64.21 63.52 3jto n SER 49 CO 0.00 0.00 0.00 -1.00 -0.16 0.00 0.00 175.04 173.88 3jto s HIS 50 N -1.33 3.84 0.28 7.33 4.02 -0.71 -5.03 115.29 123.69 3jto s HIS 50 Ca 0.36 1.56 -0.30 0.00 1.02 0.00 0.00 55.06 57.70 3jto s HIS 50 Cb 0.19 -2.77 -0.11 0.00 -1.02 0.00 0.00 32.58 28.87 3jto s HIS 50 CO 0.24 0.43 1.55 0.99 1.02 0.00 0.00 174.74 178.97 3jto s THR 51 N -0.74 2.24 0.21 1.30 2.01 -1.26 -4.87 115.64 114.52 3jto s THR 51 Ca 0.36 0.21 -0.10 0.00 0.31 0.00 0.00 61.69 62.47 3jto s THR 51 Cb -0.22 -3.13 0.14 0.00 0.01 0.00 0.00 72.50 69.30 3jto s THR 51 CO 0.25 0.03 1.85 0.00 -0.69 0.00 0.00 174.62 176.06 3jto h ALA 52 N 4.89 0.92 -0.02 7.40 0.00 -1.95 -2.67 119.26 127.82 3jto h ALA 52 Ca -0.47 -0.02 -0.02 0.00 0.00 0.00 0.00 54.91 54.40 3jto h ALA 52 Cb 1.22 -0.22 -0.00 0.00 0.00 0.00 0.00 17.79 18.78 3jto h ALA 52 CO 0.79 0.21 -0.10 0.93 0.00 0.00 0.00 179.25 181.08 3jto h GLU 53 N 0.85 0.03 -0.16 0.00 3.07 -1.99 -0.30 114.58 116.08 3jto h GLU 53 Ca 0.28 -0.00 -0.16 0.00 -0.50 0.00 0.00 59.36 58.98 3jto h GLU 53 Cb 0.03 -0.00 -0.01 0.00 -0.84 0.00 0.00 28.75 27.92 3jto h GLU 53 CO -0.11 0.13 -0.56 0.78 -1.40 0.00 0.00 179.01 177.85 3jto h GLY 54 N 0.35 0.52 0.79 -3.84 0.00 -1.87 -1.43 103.07 97.61 3jto h GLY 54 Ca 0.01 -0.62 -0.10 0.00 0.00 0.00 0.00 47.33 46.62 3jto h GLY 54 CO 0.01 0.55 -0.30 -2.08 0.00 0.00 0.00 176.54 174.73 3jto h VAL 55 N 0.37 1.37 -0.41 4.60 2.07 -1.18 -3.06 116.25 120.00 3jto h VAL 55 Ca 0.00 -1.57 0.06 0.00 0.82 0.00 0.00 66.70 66.01 3jto h VAL 55 Cb 1.09 2.04 -0.05 0.00 -1.52 0.00 0.00 31.29 32.85 3jto h VAL 55 CO 0.10 0.47 0.12 0.58 0.02 0.00 0.00 177.57 178.86 3jto h VAL 56 N 0.05 0.84 -0.82 2.57 2.07 -1.11 -1.77 116.25 118.08 3jto h VAL 56 Ca 0.00 -0.09 0.15 0.00 0.82 0.00 0.00 66.70 67.58 3jto h VAL 56 Cb 0.90 0.55 -0.10 0.00 -1.52 0.00 0.00 31.29 31.11 3jto h VAL 56 CO 0.07 0.05 0.38 0.00 0.02 0.00 0.00 177.57 178.08 3jto h ALA 57 N 1.29 1.21 -0.02 1.67 0.00 -1.24 -0.53 119.26 121.63 3jto h ALA 57 Ca 0.19 0.11 -0.22 0.00 0.00 0.00 0.00 54.91 54.99 3jto h ALA 57 Cb 0.21 0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.05 3jto h ALA 57 CO -0.22 -0.17 -0.90 -0.24 0.00 0.00 0.00 179.25 177.71 3jto h VAL 58 N 0.52 1.38 -0.96 0.00 3.04 -1.36 -3.11 116.25 115.75 3jto h VAL 58 Ca 0.46 -2.35 0.06 0.00 -1.01 0.00 0.00 66.70 63.85 3jto h VAL 58 Cb 0.70 2.34 -0.06 0.00 -2.01 0.00 0.00 31.29 32.25 3jto h VAL 58 CO -0.40 0.71 0.62 -0.07 -1.01 0.00 0.00 177.57 177.41 3jto h LEU 59 N 0.27 1.00 -1.71 3.16 3.38 -0.70 -2.91 115.31 117.79 3jto h LEU 59 Ca -0.07 0.01 -0.04 0.00 0.09 0.00 0.00 57.88 57.87 3jto h LEU 59 Cb 1.53 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 42.07 3jto h LEU 59 CO 0.16 0.64 -0.18 0.00 0.09 0.00 0.00 178.44 179.16 3jto h ALA 60 N 1.43 1.36 0.00 1.53 0.00 -1.05 0.17 119.26 122.70 3jto h ALA 60 Ca 0.41 -0.16 -0.05 0.00 0.00 0.00 0.00 54.91 55.11 3jto h ALA 60 Cb 0.14 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 17.89 3jto h ALA 60 CO -0.16 0.22 -0.22 0.93 0.00 0.00 0.00 179.25 180.02 3jto h GLU 61 N 0.00 0.00 0.00 0.00 5.08 -1.49 -3.30 114.58 114.87 3jto h GLU 61 Ca -0.00 0.00 -0.27 0.00 -1.00 0.00 0.00 59.36 58.08 3jto h GLU 61 Cb 0.41 0.00 -0.05 0.00 0.50 0.00 0.00 28.75 29.61 3jto h GLU 61 CO 0.02 0.22 -2.03 0.66 -1.00 0.00 0.00 179.01 176.88 3jto n TYR 62 N -4.26 0.00 -3.73 4.33 4.01 -0.69 -5.09 117.16 111.74 3jto n TYR 62 Ca -0.02 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.72 3jto n TYR 62 Cb 0.28 -0.72 0.00 0.00 -0.31 0.00 0.00 39.34 38.58 3jto n TYR 62 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 3jto n GLY 63 N 2.28 4.41 3.31 2.72 0.00 0.52 -4.93 105.19 113.50 3jto n GLY 63 Ca -0.27 -1.64 -0.26 0.00 0.00 0.00 0.00 46.02 43.85 3jto n GLY 63 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 3jto s ASN 64 N -0.46 2.79 0.57 1.61 0.01 -0.48 -4.39 114.94 114.59 3jto s ASN 64 Ca 0.00 -0.66 -0.20 0.00 -0.71 0.00 0.00 52.86 51.29 3jto s ASN 64 Cb 0.00 -0.19 -0.04 0.00 0.41 0.00 0.00 41.25 41.43 3jto s ASN 64 CO 0.00 0.13 1.22 -2.84 -1.51 0.00 0.00 177.10 174.10 3jto s PRO 65 N -1.74 3.10 0.06 -0.60 0.02 -1.26 -0.28 135.00 134.30 3jto s PRO 65 Ca 0.09 1.88 0.08 0.00 0.02 0.00 0.00 61.00 63.08 3jto s PRO 65 Cb -0.10 -2.04 -0.03 0.00 0.02 0.00 0.00 34.50 32.35 3jto s PRO 65 CO 0.04 -1.12 -0.22 -0.08 -0.33 0.00 0.00 177.00 175.29 3jto s THR 66 N -1.54 2.49 -0.11 0.99 -1.32 -1.06 -4.67 115.64 110.41 3jto s THR 66 Ca 0.75 -1.35 0.15 0.00 -1.21 0.00 0.00 61.69 60.03 3jto s THR 66 Cb -0.32 -2.03 -0.07 0.00 -1.51 0.00 0.00 72.50 68.57 3jto s THR 66 CO 0.35 0.31 1.11 0.00 -2.21 0.00 0.00 174.62 174.18 3jto h THR 67 N 4.02 0.78 -4.02 5.08 1.03 -1.95 -3.47 112.91 114.37 3jto h THR 67 Ca -0.48 -2.25 -0.55 0.00 -0.01 0.00 0.00 66.41 63.12 3jto h THR 67 Cb 1.15 2.28 0.13 0.00 -1.07 0.00 0.00 68.15 70.65 3jto h THR 67 CO 0.45 0.44 0.66 -0.76 -0.01 0.00 0.00 175.52 176.30 3jto s LEU 68 N -6.15 3.96 0.50 0.00 1.02 -1.26 -5.01 118.68 111.75 3jto s LEU 68 Ca 0.00 2.87 -0.06 0.00 0.02 0.00 0.00 54.13 56.96 3jto s LEU 68 Cb 0.08 -4.12 -0.03 0.00 0.02 0.00 0.00 46.19 42.14 3jto s LEU 68 CO 0.79 -1.43 0.82 0.42 0.02 0.00 0.00 176.35 176.97 3jto s THR 69 N -1.24 4.75 0.45 5.49 -4.23 -1.26 -4.97 115.64 114.63 3jto s THR 69 Ca 0.67 0.23 0.18 0.00 -1.18 0.00 0.00 61.69 61.59 3jto s THR 69 Cb -0.43 -3.82 0.22 0.00 1.34 0.00 0.00 72.50 69.82 3jto s THR 69 CO 0.53 -0.83 2.03 -0.29 -0.54 0.00 0.00 174.62 175.52 3jto h ILE 70 N 0.14 0.97 -0.49 2.99 6.09 -1.98 -2.92 117.51 122.31 3jto h ILE 70 Ca -0.47 -0.55 -0.11 0.00 -1.37 0.00 0.00 64.86 62.36 3jto h ILE 70 Cb 1.21 1.31 -0.02 0.00 0.47 0.00 0.00 36.82 39.79 3jto h ILE 70 CO 0.62 0.15 -0.13 1.88 -3.07 0.00 0.00 178.15 177.60 3jto h TYR 71 N 0.00 1.03 -0.14 2.19 0.05 -1.99 -1.29 116.97 116.82 3jto h TYR 71 Ca -0.00 -0.21 -0.18 0.00 0.05 0.00 0.00 58.73 58.39 3jto h TYR 71 Cb 0.30 -0.26 -0.00 0.00 1.01 0.00 0.00 36.73 37.78 3jto h TYR 71 CO 0.00 0.99 -0.65 -0.09 -1.05 0.00 0.00 178.16 177.36 3jto h ARG 72 N 0.82 0.54 -0.37 4.88 2.43 -1.91 -1.08 114.38 119.69 3jto h ARG 72 Ca 0.13 -0.39 -0.03 0.00 -0.81 0.00 0.00 59.98 58.88 3jto h ARG 72 Cb 0.67 0.07 -0.02 0.00 -0.42 0.00 0.00 29.97 30.27 3jto h ARG 72 CO 0.05 1.01 0.12 -0.07 -1.51 0.00 0.00 179.97 179.57 3jto h LEU 73 N 0.39 0.54 -0.71 3.80 3.38 -1.39 0.79 115.31 122.11 3jto h LEU 73 Ca -0.02 -0.20 0.04 0.00 0.09 0.00 0.00 57.88 57.80 3jto h LEU 73 Cb 1.22 -0.14 -0.05 0.00 0.09 0.00 0.00 40.66 41.78 3jto h LEU 73 CO 0.12 0.59 0.43 1.56 0.09 0.00 0.00 178.44 181.24 3jto h GLN 74 N 0.45 0.81 -0.13 1.13 4.20 -1.13 0.91 115.11 121.35 3jto h GLN 74 Ca 0.12 -0.05 -0.04 0.00 0.06 0.00 0.00 58.65 58.74 3jto h GLN 74 Cb 0.24 -0.18 -0.00 0.00 0.30 0.00 0.00 27.48 27.84 3jto h GLN 74 CO -0.00 0.53 -0.06 1.49 -0.67 0.00 0.00 178.83 180.12 3jto h GLU 75 N 0.83 0.28 0.00 1.46 4.57 -0.86 -3.38 114.58 117.47 3jto h GLU 75 Ca 0.30 -0.12 0.00 0.00 -1.18 0.00 0.00 59.36 58.36 3jto h GLU 75 Cb 0.07 -0.01 0.00 0.00 -0.16 0.00 0.00 28.75 28.66 3jto h GLU 75 CO -0.13 0.61 -1.21 0.66 -1.18 0.00 0.00 179.01 177.76 3jto n TYR 76 N -4.67 0.00 -2.25 0.92 4.01 0.24 -5.05 117.16 110.36 3jto n TYR 76 Ca -0.06 0.00 -0.29 0.00 -0.16 0.00 0.00 57.90 57.39 3jto n TYR 76 Cb 0.29 -0.17 0.01 0.00 -0.31 0.00 0.00 39.34 39.16 3jto n TYR 76 CO 0.00 0.00 0.00 0.20 -0.46 0.00 0.00 176.86 176.60 3jto s GLY 77 N -2.87 1.59 -0.41 2.72 0.00 0.32 -4.97 107.32 103.69 3jto s GLY 77 Ca -0.02 -0.38 -0.19 0.00 0.00 0.00 0.00 44.72 44.13 3jto s GLY 77 CO 0.43 -0.14 0.55 1.25 0.00 0.00 0.00 173.10 175.19 3jto s LYS 78 N -5.00 3.31 -0.25 2.90 2.47 0.60 -4.83 119.74 118.94 3jto s LYS 78 Ca 0.52 -0.44 -0.29 0.00 -1.56 0.00 0.00 55.97 54.21 3jto s LYS 78 Cb -0.11 -3.92 -0.03 0.00 -1.46 0.00 0.00 37.83 32.31 3jto s LYS 78 CO 0.49 -0.87 1.78 -1.17 0.16 0.00 0.00 175.35 175.74 3jto s LEU 79 N 2.50 3.73 -0.22 5.43 2.96 -1.26 -1.23 118.68 130.58 3jto s LEU 79 Ca 0.18 1.60 -0.20 0.00 -0.22 0.00 0.00 54.13 55.49 3jto s LEU 79 Cb -0.15 -3.53 -0.18 0.00 0.50 0.00 0.00 46.19 42.83 3jto s LEU 79 CO 0.16 -1.50 0.08 -0.38 -1.32 0.00 0.00 176.35 173.39 3jto n ILE 80 N 6.90 1.53 -3.78 6.68 2.08 -0.62 -4.93 119.36 127.23 3jto n ILE 80 Ca 0.22 -0.11 -0.23 0.00 0.56 0.00 0.00 62.75 63.19 3jto n ILE 80 Cb 0.45 -2.01 -0.18 0.00 -0.75 0.00 0.00 39.64 37.16 3jto n ILE 80 CO 0.00 0.00 0.00 -0.04 0.56 0.00 0.00 176.55 177.07 3jto s MET 81 N -2.40 0.61 -1.09 0.38 -1.94 -1.17 -4.97 119.30 108.72 3jto s MET 81 Ca -0.31 0.11 -0.12 0.00 -1.71 0.00 0.00 55.69 53.65 3jto s MET 81 Cb 0.08 -0.97 0.22 0.00 2.01 0.00 0.00 34.83 36.17 3jto s MET 81 CO 0.57 -0.30 1.17 0.34 -0.01 0.00 0.00 175.02 176.79 3jto s ASP 82 N 1.96 7.12 0.00 3.03 -1.08 -1.26 -1.21 116.67 125.23 3jto s ASP 82 Ca 0.05 -3.16 0.00 0.00 -0.52 0.00 0.00 52.55 48.92 3jto s ASP 82 Cb -0.12 -2.29 0.00 0.00 -1.46 0.00 0.00 42.92 39.05 3jto s ASP 82 CO -0.05 -0.53 0.00 0.61 0.52 0.00 0.00 175.17 175.72 3jto n GLY 83 N 3.54 0.85 0.87 2.66 0.00 -0.80 -4.84 105.19 107.48 3jto n GLY 83 Ca 0.27 0.00 0.05 0.00 0.00 0.00 0.00 46.02 46.33 3jto n GLY 83 CO 0.00 0.00 0.00 1.16 0.00 0.00 0.00 173.32 174.48 3jto n ASN 84 N 0.00 1.29 0.08 1.61 0.23 -0.73 -3.46 115.26 114.29 3jto n ASN 84 Ca 0.00 -2.82 -0.12 0.00 -0.53 0.00 0.00 54.58 51.11 3jto n ASN 84 Cb 0.00 -0.39 -0.05 0.00 -2.08 0.00 0.00 39.78 37.26 3jto n ASN 84 CO 0.00 0.00 0.00 0.00 -0.93 0.00 0.00 177.26 176.33 3jto h ALA 85 N 0.75 -0.32 -0.66 -2.53 0.00 -0.72 -1.47 119.26 114.30 3jto h ALA 85 Ca -0.09 -0.02 -0.07 0.00 0.00 0.00 0.00 54.91 54.73 3jto h ALA 85 Cb 1.40 0.36 -0.03 0.00 0.00 0.00 0.00 17.79 19.53 3jto h ALA 85 CO 0.04 -0.73 0.13 0.28 0.00 0.00 0.00 179.25 178.96 3jto h VAL 86 N -0.38 1.26 -0.27 0.00 2.07 -1.20 -1.01 116.25 116.73 3jto h VAL 86 Ca 0.04 -1.00 -0.03 0.00 0.82 0.00 0.00 66.70 66.53 3jto h VAL 86 Cb 0.43 0.63 -0.01 0.00 -1.52 0.00 0.00 31.29 30.82 3jto h VAL 86 CO -0.16 0.38 0.05 -0.08 0.02 0.00 0.00 177.57 177.78 3jto h GLU 87 N 1.00 0.43 -0.58 1.57 4.81 -1.21 -0.18 114.58 120.42 3jto h GLU 87 Ca 0.20 -0.11 -0.00 0.00 -0.13 0.00 0.00 59.36 59.32 3jto h GLU 87 Cb 0.41 -0.05 -0.03 0.00 0.63 0.00 0.00 28.75 29.71 3jto h GLU 87 CO 0.01 0.54 0.34 1.15 -0.73 0.00 0.00 179.01 180.32 3jto h THR 88 N 0.26 1.17 -0.59 0.32 2.02 -1.13 0.15 112.91 115.10 3jto h THR 88 Ca 0.08 -0.40 -0.05 0.00 0.77 0.00 0.00 66.41 66.81 3jto h THR 88 Cb 0.31 0.39 -0.02 0.00 -1.74 0.00 0.00 68.15 67.09 3jto h THR 88 CO 0.00 0.18 0.16 0.40 0.37 0.00 0.00 175.52 176.63 3jto h ILE 89 N 0.78 1.25 -0.00 3.11 2.04 -1.04 -1.61 117.51 122.03 3jto h ILE 89 Ca 0.21 -0.87 -0.16 0.00 1.00 0.00 0.00 64.86 65.03 3jto h ILE 89 Cb -0.01 0.68 -0.02 0.00 -0.74 0.00 0.00 36.82 36.74 3jto h ILE 89 CO -0.04 0.33 -0.75 1.56 0.00 0.00 0.00 178.15 179.25 3jto h GLN 90 N 0.85 0.05 0.00 2.37 1.08 -0.82 -3.27 115.11 115.37 3jto h GLN 90 Ca 0.19 -0.05 0.00 0.00 -1.45 0.00 0.00 58.65 57.34 3jto h GLN 90 Cb 0.33 0.01 0.00 0.00 -0.05 0.00 0.00 27.48 27.77 3jto h GLN 90 CO -0.00 0.78 0.00 2.41 -0.95 0.00 0.00 178.83 181.07 3jto n THR 91 N -3.68 0.00 -0.25 -0.54 -1.04 0.51 -3.85 114.28 105.44 3jto n THR 91 Ca -0.01 0.62 -0.03 0.00 -2.04 0.00 0.00 64.05 62.59 3jto n THR 91 Cb 0.73 -1.27 -0.04 0.00 -1.82 0.00 0.00 70.33 67.93 3jto n THR 91 CO 0.00 0.00 0.00 1.41 -0.64 0.00 0.00 175.07 175.84 3jto n HIS 92 N -1.04 0.00 -1.46 -1.42 8.25 -0.62 -5.08 115.22 113.85 3jto n HIS 92 Ca 0.00 -0.38 0.00 0.00 -0.26 0.00 0.00 57.72 57.08 3jto n HIS 92 Cb 0.00 -0.66 0.00 0.00 1.12 0.00 0.00 29.99 30.45 3jto n HIS 92 CO 0.00 0.00 0.00 1.19 0.64 0.00 0.00 176.34 178.17