#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3jto s ALA 4 N 0.00 3.48 -0.10 7.33 0.00 -0.09 -4.62 121.76 127.75 3jto s ALA 4 Ca 0.00 -0.33 -0.01 0.00 0.00 0.00 0.00 51.96 51.61 3jto s ALA 4 Cb 0.00 -2.52 -0.03 0.00 0.00 0.00 0.00 23.12 20.57 3jto s ALA 4 CO 0.00 0.17 -0.04 -0.51 0.00 0.00 0.00 175.76 175.38 3jto s ASP 5 N -3.00 4.84 -0.05 0.00 1.01 -1.26 -0.88 116.67 117.32 3jto s ASP 5 Ca 0.48 -0.02 0.04 0.00 0.71 0.00 0.00 52.55 53.75 3jto s ASP 5 Cb -0.11 -1.47 0.00 0.00 1.01 0.00 0.00 42.92 42.35 3jto s ASP 5 CO 0.29 0.29 -0.16 -0.63 0.21 0.00 0.00 175.17 175.17 3jto s ILE 6 N -0.39 1.39 -0.09 0.77 1.01 0.14 -5.00 121.20 119.04 3jto s ILE 6 Ca 0.06 -0.67 0.02 0.00 0.00 0.00 0.00 60.65 60.06 3jto s ILE 6 Cb -0.12 -1.21 0.01 0.00 0.01 0.00 0.00 42.46 41.15 3jto s ILE 6 CO 0.02 0.40 -0.14 -0.63 0.00 0.00 0.00 174.94 174.60 3jto s ILE 7 N 0.21 1.35 0.31 2.92 1.01 -1.26 -0.75 121.20 124.99 3jto s ILE 7 Ca -0.07 -0.57 0.11 0.00 0.00 0.00 0.00 60.65 60.11 3jto s ILE 7 Cb -0.13 -1.24 -0.05 0.00 0.01 0.00 0.00 42.46 41.05 3jto s ILE 7 CO 0.03 0.41 -0.12 -0.31 0.00 0.00 0.00 174.94 174.95 3jto s TYR 8 N 0.89 2.40 0.00 3.97 4.12 -0.88 -1.86 117.35 126.00 3jto s TYR 8 Ca -0.09 -0.39 0.03 0.00 0.02 0.00 0.00 57.07 56.64 3jto s TYR 8 Cb -0.15 -1.20 -0.01 0.00 -1.52 0.00 0.00 41.96 39.08 3jto s TYR 8 CO 0.00 0.63 -0.09 -1.14 0.02 0.00 0.00 175.55 174.98 3jto s GLN 9 N -3.59 0.72 0.03 -0.62 -0.44 -0.13 -0.72 119.66 114.91 3jto s GLN 9 Ca 0.32 -0.39 0.01 0.00 -2.50 0.00 0.00 55.36 52.79 3jto s GLN 9 Cb -0.02 -0.69 -0.02 0.00 -1.64 0.00 0.00 33.01 30.64 3jto s GLN 9 CO 0.17 0.18 -0.05 -0.06 0.50 0.00 0.00 175.29 176.03 3jto s PHE 10 N -0.36 0.43 0.21 1.67 0.08 0.14 -1.99 117.98 118.17 3jto s PHE 10 Ca 0.02 -0.48 -0.08 0.00 0.12 0.00 0.00 56.93 56.51 3jto s PHE 10 Cb -0.04 -0.28 0.16 0.00 -0.57 0.00 0.00 43.02 42.29 3jto s PHE 10 CO -0.00 -0.13 1.79 1.25 -0.10 0.00 0.00 175.22 178.03 3jto h HIS 11 N 4.69 1.18 -3.94 0.36 -0.00 -1.85 -0.29 115.15 115.29 3jto h HIS 11 Ca -0.33 -0.07 -0.24 0.00 -0.00 0.00 0.00 60.37 59.72 3jto h HIS 11 Cb 1.21 -0.36 -0.19 0.00 -0.00 0.00 0.00 27.41 28.06 3jto h HIS 11 CO 0.64 0.88 -0.72 0.45 -0.00 0.00 0.00 177.93 179.17 3jto s SER 12 N -6.29 0.86 0.56 3.26 0.15 -1.26 -4.51 113.70 106.47 3jto s SER 12 Ca -0.13 -0.69 0.31 0.00 0.70 0.00 0.00 55.95 56.14 3jto s SER 12 Cb 0.16 0.07 1.66 0.00 -1.71 0.00 0.00 66.02 66.19 3jto s SER 12 CO 0.83 -0.30 2.14 0.15 1.20 0.00 0.00 173.24 177.26 3jto h PHE 13 N 4.03 0.00 -0.75 3.44 3.57 -1.97 -2.80 116.94 122.46 3jto h PHE 13 Ca -0.35 0.00 0.06 0.00 3.53 0.00 0.00 57.97 61.21 3jto h PHE 13 Cb 1.19 0.00 -0.05 0.00 2.79 0.00 0.00 35.95 39.88 3jto h PHE 13 CO 0.63 0.07 0.49 1.49 -2.23 0.00 0.00 178.31 178.76 3jto h GLU 14 N 0.00 0.79 -0.73 1.11 4.57 -1.99 -1.43 114.58 116.89 3jto h GLU 14 Ca -0.00 -0.05 -0.01 0.00 -1.18 0.00 0.00 59.36 58.12 3jto h GLU 14 Cb 0.24 -0.18 -0.04 0.00 -0.16 0.00 0.00 28.75 28.62 3jto h GLU 14 CO 0.01 0.52 0.43 -0.44 -1.18 0.00 0.00 179.01 178.35 3jto h ASP 15 N 0.81 0.90 -0.57 1.04 3.32 -1.90 0.88 116.42 120.91 3jto h ASP 15 Ca 0.32 -0.08 -0.11 0.00 0.02 0.00 0.00 57.03 57.18 3jto h ASP 15 Cb 0.22 -0.23 -0.02 0.00 0.22 0.00 0.00 39.33 39.52 3jto h ASP 15 CO -0.11 0.71 -0.06 0.40 -1.72 0.00 0.00 179.24 178.46 3jto h ILE 16 N 1.01 1.27 -0.25 0.35 2.04 -1.52 -1.44 117.51 118.97 3jto h ILE 16 Ca 0.26 -1.22 0.03 0.00 1.00 0.00 0.00 64.86 64.94 3jto h ILE 16 Cb -0.00 0.91 -0.03 0.00 -0.74 0.00 0.00 36.82 36.95 3jto h ILE 16 CO -0.05 0.44 0.04 0.40 0.00 0.00 0.00 178.15 178.98 3jto h ILE 17 N 0.93 0.88 0.00 -0.67 2.04 -0.84 -2.75 117.51 117.09 3jto h ILE 17 Ca 0.15 -0.05 -0.05 0.00 1.00 0.00 0.00 64.86 65.91 3jto h ILE 17 Cb 0.63 0.73 -0.01 0.00 -0.74 0.00 0.00 36.82 37.43 3jto h ILE 17 CO 0.04 0.02 -0.25 1.56 0.00 0.00 0.00 178.15 179.53 3jto h GLN 18 N 0.14 0.00 0.00 2.37 1.08 -0.47 -3.20 115.11 115.03 3jto h GLN 18 Ca 0.12 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.32 3jto h GLN 18 Cb 0.12 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.55 3jto h GLN 18 CO -0.16 0.25 -1.14 1.47 -0.95 0.00 0.00 178.83 178.31 3jto n LEU 19 N -3.66 0.61 -0.22 1.46 -0.00 -0.57 -4.40 117.00 110.22 3jto n LEU 19 Ca -0.01 -0.13 0.01 0.00 -0.00 0.00 0.00 56.01 55.87 3jto n LEU 19 Cb 0.37 -0.07 0.12 0.00 -0.00 0.00 0.00 43.42 43.85 3jto n LEU 19 CO 0.34 0.09 1.02 0.28 -0.00 0.00 0.00 177.39 179.12 3jto h SER 20 N 0.00 0.31 -0.54 1.45 0.02 -1.48 -2.35 113.55 110.96 3jto h SER 20 Ca 0.00 0.08 0.11 0.00 -0.84 0.00 0.00 61.79 61.13 3jto h SER 20 Cb 0.70 0.04 -0.10 0.00 0.14 0.00 0.00 62.40 63.18 3jto h SER 20 CO 0.00 0.17 -0.07 -0.33 -1.14 0.00 0.00 176.83 175.46 3jto h GLU 21 N 0.47 0.05 0.00 3.45 4.39 -1.79 -0.49 114.58 120.67 3jto h GLU 21 Ca 0.33 -0.00 -0.04 0.00 0.34 0.00 0.00 59.36 59.98 3jto h GLU 21 Cb 0.40 -0.01 -0.01 0.00 -0.10 0.00 0.00 28.75 29.03 3jto h GLU 21 CO -0.30 0.03 -0.21 0.77 -1.16 0.00 0.00 179.01 178.14 3jto h SER 22 N 0.05 0.00 -0.03 1.42 0.02 -1.71 -1.00 113.55 112.30 3jto h SER 22 Ca 0.27 0.00 -0.18 0.00 -0.84 0.00 0.00 61.79 61.04 3jto h SER 22 Cb 0.41 0.00 0.01 0.00 0.14 0.00 0.00 62.40 62.97 3jto h SER 22 CO -0.51 0.21 -0.67 -0.07 -1.14 0.00 0.00 176.83 174.66 3jto h LEU 23 N 0.00 0.63 -1.01 5.07 3.38 -1.07 -3.08 115.31 119.23 3jto h LEU 23 Ca -0.00 -0.73 0.06 0.00 0.09 0.00 0.00 57.88 57.30 3jto h LEU 23 Cb 0.41 -0.19 -0.06 0.00 0.09 0.00 0.00 40.66 40.90 3jto h LEU 23 CO 0.03 1.27 0.65 -0.61 0.09 0.00 0.00 178.44 179.88 3jto h GLN 24 N 0.06 1.18 -0.08 1.13 4.15 -0.86 -0.33 115.11 120.35 3jto h GLN 24 Ca -0.08 -0.07 -0.03 0.00 0.77 0.00 0.00 58.65 59.24 3jto h GLN 24 Cb 1.35 -0.27 -0.01 0.00 0.21 0.00 0.00 27.48 28.77 3jto h GLN 24 CO 0.13 0.78 -0.08 0.00 -1.93 0.00 0.00 178.83 177.73 3jto h ARG 25 N 1.21 0.12 -0.74 1.69 3.08 -1.17 -1.58 114.38 117.00 3jto h ARG 25 Ca 0.42 -0.02 -0.15 0.00 0.07 0.00 0.00 59.98 60.30 3jto h ARG 25 Cb 0.11 -0.02 -0.09 0.00 0.08 0.00 0.00 29.97 30.05 3jto h ARG 25 CO -0.16 0.21 0.19 0.44 -1.07 0.00 0.00 179.97 179.58 3jto n ILE 26 N -4.37 2.71 -1.50 2.04 -5.35 -0.78 -4.92 119.36 107.19 3jto n ILE 26 Ca -0.02 -1.44 -0.03 0.00 -0.27 0.00 0.00 62.75 60.99 3jto n ILE 26 Cb 0.20 -0.37 -0.01 0.00 -1.74 0.00 0.00 39.64 37.72 3jto n ILE 26 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 3jto n GLY 27 N 0.08 0.45 3.33 3.28 0.00 -0.59 -5.03 105.19 106.70 3jto n GLY 27 Ca 0.35 -0.88 -0.37 0.00 0.00 0.00 0.00 46.02 45.12 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 -2.12 3.90 -0.76 -0.61 -1.09 -0.20 -4.95 121.20 115.36 3jto s ILE 28 Ca 0.00 -0.77 0.11 0.00 -2.23 0.00 0.00 60.65 57.75 3jto s ILE 28 Cb 0.00 -3.04 -0.06 0.00 -1.58 0.00 0.00 42.46 37.78 3jto s ILE 28 CO 0.00 0.04 0.56 1.07 -1.23 0.00 0.00 174.94 175.39 3jto n THR 29 N 4.85 0.00 -0.38 2.92 5.66 -1.26 -3.19 114.28 122.88 3jto n THR 29 Ca -0.14 -0.32 0.00 0.00 -3.05 0.00 0.00 64.05 60.54 3jto n THR 29 Cb 0.47 1.07 0.00 0.00 -1.55 0.00 0.00 70.33 70.32 3jto n THR 29 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 3jto n GLY 30 N 1.09 2.48 0.00 1.09 0.00 -1.26 -2.24 105.19 106.36 3jto n GLY 30 Ca 0.03 -1.78 0.00 0.00 0.00 0.00 0.00 46.02 44.28 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 2.59 3.14 -0.02 0.00 -1.17 -1.85 105.19 112.88 3jto n GLY 31 Ca 0.00 -1.70 -0.27 0.00 0.00 0.00 0.00 46.02 44.05 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 -1.76 1.49 -0.11 2.61 2.01 -0.27 -1.87 115.64 117.74 3jto s THR 32 Ca 0.00 -0.75 0.02 0.00 0.31 0.00 0.00 61.69 61.28 3jto s THR 32 Cb 0.00 -1.28 -0.01 0.00 0.01 0.00 0.00 72.50 71.22 3jto s THR 32 CO 0.00 0.43 -0.18 -0.69 -0.69 0.00 0.00 174.62 173.48 3jto s VAL 33 N 0.05 2.59 0.23 3.82 1.01 -0.63 -0.27 120.40 127.19 3jto s VAL 33 Ca -0.05 -0.84 0.11 0.00 0.00 0.00 0.00 61.98 61.21 3jto s VAL 33 Cb -0.12 -2.04 -0.05 0.00 0.00 0.00 0.00 36.38 34.18 3jto s VAL 33 CO 0.03 0.55 -0.22 -0.31 0.00 0.00 0.00 175.10 175.15 3jto s TYR 34 N 0.21 2.24 -0.06 5.22 2.02 -0.08 0.07 117.35 126.98 3jto s TYR 34 Ca -0.12 -0.36 0.05 0.00 -0.37 0.00 0.00 57.07 56.28 3jto s TYR 34 Cb -0.16 -1.05 -0.01 0.00 -0.40 0.00 0.00 41.96 40.33 3jto s TYR 34 CO 0.06 0.57 -0.23 -1.58 -1.57 0.00 0.00 175.55 172.81 3jto s HIS 35 N -2.08 2.50 -0.28 2.71 5.65 0.61 -0.72 115.29 123.68 3jto s HIS 35 Ca 0.24 -0.62 -0.21 0.00 0.25 0.00 0.00 55.06 54.71 3jto s HIS 35 Cb -0.06 -1.62 0.09 0.00 -1.18 0.00 0.00 32.58 29.81 3jto s HIS 35 CO 0.12 -0.15 0.81 -0.47 -0.65 0.00 0.00 174.74 174.40 3jto s TYR 36 N -0.22 -0.77 -1.42 3.88 5.04 -0.38 -0.43 117.35 123.05 3jto s TYR 36 Ca -0.01 1.72 -0.02 0.00 -2.44 0.00 0.00 57.07 56.32 3jto s TYR 36 Cb -0.13 0.40 0.01 0.00 0.35 0.00 0.00 41.96 42.59 3jto s TYR 36 CO 0.03 -0.38 0.18 -3.47 -1.34 0.00 0.00 175.55 170.57 3jto n ASP 37 N 3.17 -4.96 0.00 4.32 2.03 -1.26 -1.61 116.55 118.23 3jto n ASP 37 Ca -0.16 -0.04 0.00 0.00 0.52 0.00 0.00 54.79 55.11 3jto n ASP 37 Cb 0.57 -4.12 0.00 0.00 -0.72 0.00 0.00 41.12 36.84 3jto n ASP 37 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 3jto n GLY 38 N -1.06 0.80 3.50 0.27 0.00 -1.26 -5.03 105.19 102.41 3jto n GLY 38 Ca -0.16 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.62 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 -0.23 1.77 -0.11 1.61 -1.52 -0.63 -4.92 119.66 115.61 3jto s GLN 39 Ca 0.00 -1.68 -0.05 0.00 -1.95 0.00 0.00 55.36 51.68 3jto s GLN 39 Cb 0.00 -1.85 -0.04 0.00 -0.22 0.00 0.00 33.01 30.90 3jto s GLN 39 CO 0.00 0.35 0.08 0.71 -0.25 0.00 0.00 175.29 176.17 3jto s TYR 40 N -2.37 3.38 -0.07 0.91 2.02 -0.12 -1.25 117.35 119.85 3jto s TYR 40 Ca 0.29 0.34 0.04 0.00 -0.37 0.00 0.00 57.07 57.38 3jto s TYR 40 Cb -0.06 -1.90 -0.01 0.00 -0.40 0.00 0.00 41.96 39.59 3jto s TYR 40 CO 0.15 0.56 -0.21 -0.06 -1.57 0.00 0.00 175.55 174.42 3jto s PHE 41 N -0.79 2.56 -0.24 2.71 0.08 0.10 0.27 117.98 122.67 3jto s PHE 41 Ca 0.13 -0.63 -0.04 0.00 0.12 0.00 0.00 56.93 56.51 3jto s PHE 41 Cb -0.12 -1.65 -0.00 0.00 -0.57 0.00 0.00 43.02 40.68 3jto s PHE 41 CO 0.03 -0.16 -0.02 -1.17 -0.10 0.00 0.00 175.22 173.79 3jto s LEU 42 N -0.14 3.08 -0.20 -0.37 2.96 0.10 -0.90 118.68 123.21 3jto s LEU 42 Ca -0.03 -0.49 -0.08 0.00 -0.22 0.00 0.00 54.13 53.31 3jto s LEU 42 Cb -0.14 -1.76 -0.04 0.00 0.50 0.00 0.00 46.19 44.76 3jto s LEU 42 CO 0.04 -0.06 0.08 -0.55 -1.32 0.00 0.00 176.35 174.54 3jto s SER 43 N 1.47 5.62 -0.06 3.68 0.15 0.63 -2.07 113.70 123.11 3jto s SER 43 Ca 0.05 0.04 0.04 0.00 0.70 0.00 0.00 55.95 56.78 3jto s SER 43 Cb -0.15 -1.98 -0.00 0.00 -1.71 0.00 0.00 66.02 62.18 3jto s SER 43 CO -0.02 0.13 -0.18 -0.76 1.20 0.00 0.00 173.24 173.61 3jto s LEU 44 N 0.64 1.91 0.18 3.45 2.01 0.07 -1.11 118.68 125.82 3jto s LEU 44 Ca 0.04 -0.39 0.09 0.00 0.01 0.00 0.00 54.13 53.87 3jto s LEU 44 Cb -0.13 -1.06 -0.04 0.00 0.01 0.00 0.00 46.19 44.97 3jto s LEU 44 CO 0.01 0.14 -0.09 -1.61 1.01 0.00 0.00 176.35 175.82 3jto s GLU 45 N 0.19 2.09 -0.89 1.70 2.02 -1.26 -0.68 118.70 121.87 3jto s GLU 45 Ca -0.08 -1.25 -0.00 0.00 0.02 0.00 0.00 54.97 53.66 3jto s GLU 45 Cb -0.14 -2.18 0.00 0.00 0.10 0.00 0.00 34.13 31.91 3jto s GLU 45 CO 0.04 0.44 0.74 -0.25 0.02 0.00 0.00 175.26 176.25 3jto n ASP 46 N 0.05 -2.13 -4.59 -0.19 8.00 -1.06 -4.98 116.55 111.65 3jto n ASP 46 Ca -0.11 -0.45 -0.40 0.00 0.71 0.00 0.00 54.79 54.54 3jto n ASP 46 Cb 0.55 -3.91 -0.08 0.00 -0.02 0.00 0.00 41.12 37.66 3jto n ASP 46 CO 0.00 0.00 0.00 -0.76 -0.39 0.00 0.00 177.20 176.05 3jto s LEU 47 N -5.23 4.13 0.00 0.64 1.43 -0.06 -4.82 118.68 114.78 3jto s LEU 47 Ca 0.01 0.26 -0.14 0.00 -1.03 0.00 0.00 54.13 53.23 3jto s LEU 47 Cb -0.01 -2.52 0.20 0.00 0.03 0.00 0.00 46.19 43.89 3jto s LEU 47 CO 0.54 -0.29 1.18 0.61 0.23 0.00 0.00 176.35 178.62 3jto n GLY 48 N 4.64 -1.41 0.36 -3.19 0.00 -1.26 -0.92 105.19 103.41 3jto n GLY 48 Ca -0.06 -1.71 0.09 0.00 0.00 0.00 0.00 46.02 44.33 3jto n GLY 48 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 3jto h SER 49 N -1.54 0.61 0.07 1.61 4.64 -1.99 0.68 113.55 117.64 3jto h SER 49 Ca -0.38 0.01 -0.12 0.00 -0.47 0.00 0.00 61.79 60.83 3jto h SER 49 Cb 1.06 -0.12 0.01 0.00 -0.31 0.00 0.00 62.40 63.05 3jto h SER 49 CO 0.27 0.38 -0.52 -0.74 -0.87 0.00 0.00 176.83 175.35 3jto h HIS 50 N 0.69 0.38 0.05 4.77 -0.00 -2.01 -3.29 115.15 115.73 3jto h HIS 50 Ca 0.34 -0.26 -0.23 0.00 -0.00 0.00 0.00 60.37 60.22 3jto h HIS 50 Cb 0.41 -0.02 -0.01 0.00 -0.00 0.00 0.00 27.41 27.79 3jto h HIS 50 CO -0.00 1.16 -1.04 1.79 -0.00 0.00 0.00 177.93 179.85 3jto h THR 51 N -0.50 1.52 -0.20 6.26 1.35 -1.86 -3.10 112.91 116.38 3jto h THR 51 Ca -0.08 -2.88 0.04 0.00 -0.55 0.00 0.00 66.41 62.94 3jto h THR 51 Cb 1.36 2.69 -0.04 0.00 -1.73 0.00 0.00 68.15 70.43 3jto h THR 51 CO 0.10 0.84 -0.08 0.00 -0.25 0.00 0.00 175.52 176.13 3jto h ALA 52 N 0.80 0.09 -0.15 6.62 0.00 -1.03 0.16 119.26 125.76 3jto h ALA 52 Ca -0.08 0.08 -0.12 0.00 0.00 0.00 0.00 54.91 54.79 3jto h ALA 52 Cb 1.72 0.21 -0.01 0.00 0.00 0.00 0.00 17.79 19.71 3jto h ALA 52 CO 0.16 -0.51 -0.44 1.05 0.00 0.00 0.00 179.25 179.51 3jto h GLU 53 N -0.05 0.37 -0.31 0.00 -0.00 -1.62 -0.75 114.58 112.21 3jto h GLU 53 Ca 0.10 -0.19 -0.01 0.00 -0.00 0.00 0.00 59.36 59.26 3jto h GLU 53 Cb 0.21 0.01 -0.01 0.00 -0.00 0.00 0.00 28.75 28.95 3jto h GLU 53 CO -0.23 0.74 0.15 0.78 -0.00 0.00 0.00 179.01 180.45 3jto h GLY 54 N 1.19 0.48 0.99 1.06 0.00 -1.43 -2.62 103.07 102.74 3jto h GLY 54 Ca 0.02 -0.24 -0.02 0.00 0.00 0.00 0.00 47.33 47.10 3jto h GLY 54 CO 0.07 0.23 0.30 -2.08 0.00 0.00 0.00 176.54 175.06 3jto h VAL 55 N 0.37 1.20 -0.79 4.60 2.07 -0.34 -2.48 116.25 120.88 3jto h VAL 55 Ca 0.11 -0.52 0.02 0.00 0.82 0.00 0.00 66.70 67.13 3jto h VAL 55 Cb 0.12 0.49 -0.04 0.00 -1.52 0.00 0.00 31.29 30.33 3jto h VAL 55 CO -0.01 0.22 0.51 0.58 0.02 0.00 0.00 177.57 178.88 3jto h VAL 56 N 0.78 1.15 0.05 2.57 2.07 -1.16 -1.46 116.25 120.25 3jto h VAL 56 Ca 0.20 -0.35 0.00 0.00 0.82 0.00 0.00 66.70 67.38 3jto h VAL 56 Cb 0.08 0.05 -0.01 0.00 -1.52 0.00 0.00 31.29 29.89 3jto h VAL 56 CO -0.03 0.19 -0.07 0.00 0.02 0.00 0.00 177.57 177.68 3jto h ALA 57 N 1.31 -0.11 -0.43 1.67 0.00 -1.08 -0.64 119.26 119.98 3jto h ALA 57 Ca 0.30 -0.01 -0.06 0.00 0.00 0.00 0.00 54.91 55.14 3jto h ALA 57 Cb -0.04 0.10 -0.02 0.00 0.00 0.00 0.00 17.79 17.83 3jto h ALA 57 CO -0.09 -0.58 0.04 -0.39 0.00 0.00 0.00 179.25 178.23 3jto h VAL 58 N -0.14 1.25 -0.31 0.00 -1.51 -1.26 -3.23 116.25 111.05 3jto h VAL 58 Ca 0.01 -0.95 -0.10 0.00 -1.23 0.00 0.00 66.70 64.43 3jto h VAL 58 Cb 0.14 1.03 -0.01 0.00 -2.13 0.00 0.00 31.29 30.32 3jto h VAL 58 CO -0.03 0.33 -0.23 -0.07 -1.23 0.00 0.00 177.57 176.34 3jto h LEU 59 N 0.58 0.60 -2.21 4.19 3.38 -1.14 -2.45 115.31 118.26 3jto h LEU 59 Ca 0.13 -0.21 0.00 0.00 0.09 0.00 0.00 57.88 57.89 3jto h LEU 59 Cb 0.43 -0.16 0.00 0.00 0.09 0.00 0.00 40.66 41.01 3jto h LEU 59 CO 0.01 0.83 0.00 0.00 0.09 0.00 0.00 178.44 179.37 3jto h ALA 60 N 1.22 1.00 0.00 1.53 0.00 -1.14 0.07 119.26 121.94 3jto h ALA 60 Ca 0.08 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.99 3jto h ALA 60 Cb 0.68 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.47 3jto h ALA 60 CO 0.05 0.00 0.00 0.93 0.00 0.00 0.00 179.25 180.23 3jto h GLU 61 N 0.00 0.00 0.00 0.00 5.08 -1.46 -3.34 114.58 114.86 3jto h GLU 61 Ca 0.00 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 58.35 3jto h GLU 61 Cb 0.23 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.48 3jto h GLU 61 CO 0.00 0.00 -1.05 0.66 -1.00 0.00 0.00 179.01 177.62 3jto n TYR 62 N -2.32 0.00 -2.94 4.33 4.01 -0.90 -5.12 117.16 114.23 3jto n TYR 62 Ca 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.78 3jto n TYR 62 Cb 0.36 -0.03 0.00 0.00 -0.31 0.00 0.00 39.34 39.36 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 2.84 3.30 3.21 2.72 0.00 -0.04 -4.76 105.19 112.46 3jto n GLY 63 Ca -0.01 -1.16 -0.17 0.00 0.00 0.00 0.00 46.02 44.68 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 0.20 1.79 0.50 1.61 0.01 -0.84 -4.16 114.94 114.05 3jto s ASN 64 Ca 0.00 -0.77 -0.22 0.00 -0.71 0.00 0.00 52.86 51.17 3jto s ASN 64 Cb 0.00 -0.05 -0.06 0.00 0.41 0.00 0.00 41.25 41.55 3jto s ASN 64 CO 0.00 -0.16 1.21 -2.84 -1.51 0.00 0.00 177.10 173.80 3jto s PRO 65 N -2.48 3.49 0.10 -0.60 0.02 -1.26 -0.96 135.00 133.31 3jto s PRO 65 Ca 0.05 1.87 0.05 0.00 0.02 0.00 0.00 61.00 63.00 3jto s PRO 65 Cb -0.06 -2.28 -0.03 0.00 0.02 0.00 0.00 34.50 32.15 3jto s PRO 65 CO 0.02 -0.80 -0.13 -0.08 -0.33 0.00 0.00 177.00 175.68 3jto s THR 66 N -1.52 1.18 -1.49 0.99 -1.32 -0.78 -4.83 115.64 107.88 3jto s THR 66 Ca 0.68 -1.59 0.13 0.00 -1.21 0.00 0.00 61.69 59.70 3jto s THR 66 Cb -0.31 -1.37 0.16 0.00 -1.51 0.00 0.00 72.50 69.47 3jto s THR 66 CO 0.37 -0.40 1.00 1.07 -2.21 0.00 0.00 174.62 174.45 3jto n THR 67 N 0.73 0.24 -1.62 5.08 5.66 -1.26 -4.64 114.28 118.48 3jto n THR 67 Ca -0.17 -0.62 -0.43 0.00 -3.05 0.00 0.00 64.05 59.77 3jto n THR 67 Cb 0.56 1.08 -0.01 0.00 -1.55 0.00 0.00 70.33 70.42 3jto n THR 67 CO 0.00 0.00 0.00 0.18 -3.05 0.00 0.00 175.07 172.20 3jto n LEU 68 N 0.72 2.36 -4.94 1.09 4.32 -1.26 -4.97 117.00 114.32 3jto n LEU 68 Ca 0.09 1.16 -0.24 0.00 -0.02 0.00 0.00 56.01 56.99 3jto n LEU 68 Cb 0.36 -1.35 -0.01 0.00 -1.62 0.00 0.00 43.42 40.80 3jto n LEU 68 CO 0.08 -1.20 0.23 0.42 -1.22 0.00 0.00 177.39 175.71 3jto s THR 69 N -1.11 5.05 0.28 -5.08 -4.23 -1.26 -4.98 115.64 104.30 3jto s THR 69 Ca 0.59 -0.34 0.01 0.00 -1.18 0.00 0.00 61.69 60.77 3jto s THR 69 Cb -0.64 -3.86 0.27 0.00 1.34 0.00 0.00 72.50 69.61 3jto s THR 69 CO 0.60 -0.61 1.81 0.40 -0.54 0.00 0.00 174.62 176.28 3jto h ILE 70 N 0.64 0.85 -0.71 2.99 1.08 -1.99 -2.24 117.51 118.13 3jto h ILE 70 Ca -0.49 -0.30 0.05 0.00 -0.39 0.00 0.00 64.86 63.73 3jto h ILE 70 Cb 1.22 -0.09 -0.05 0.00 -3.07 0.00 0.00 36.82 34.82 3jto h ILE 70 CO 0.61 0.16 0.41 1.88 -0.69 0.00 0.00 178.15 180.53 3jto h TYR 71 N 0.87 0.76 -0.39 1.37 0.05 -1.99 0.86 116.97 118.51 3jto h TYR 71 Ca 0.49 0.02 -0.15 0.00 0.05 0.00 0.00 58.73 59.15 3jto h TYR 71 Cb 0.57 -0.24 -0.01 0.00 1.01 0.00 0.00 36.73 38.06 3jto h TYR 71 CO -0.03 0.39 -0.35 -0.09 -1.05 0.00 0.00 178.16 177.03 3jto h ARG 72 N 0.77 0.92 -0.13 4.88 2.43 -1.87 -2.16 114.38 119.22 3jto h ARG 72 Ca 0.31 -0.47 0.00 0.00 -0.81 0.00 0.00 59.98 59.00 3jto h ARG 72 Cb 0.15 0.01 -0.01 0.00 -0.42 0.00 0.00 29.97 29.70 3jto h ARG 72 CO -0.16 1.13 0.08 -0.07 -1.51 0.00 0.00 179.97 179.44 3jto h LEU 73 N 0.74 0.15 -0.94 3.80 3.38 -0.82 -0.49 115.31 121.12 3jto h LEU 73 Ca 0.06 -0.01 -0.04 0.00 0.09 0.00 0.00 57.88 57.99 3jto h LEU 73 Cb 0.95 -0.04 -0.03 0.00 0.09 0.00 0.00 40.66 41.62 3jto h LEU 73 CO 0.09 0.11 0.33 1.56 0.09 0.00 0.00 178.44 180.62 3jto h GLN 74 N 0.17 1.09 0.08 1.13 4.20 -0.89 0.23 115.11 121.11 3jto h GLN 74 Ca 0.05 -0.17 -0.00 0.00 0.06 0.00 0.00 58.65 58.58 3jto h GLN 74 Cb -0.01 -0.19 0.00 0.00 0.30 0.00 0.00 27.48 27.58 3jto h GLN 74 CO -0.01 0.86 -0.04 1.49 -0.67 0.00 0.00 178.83 180.47 3jto h GLU 75 N 1.07 -0.10 -0.00 1.46 4.57 -1.09 -3.38 114.58 117.11 3jto h GLU 75 Ca 0.25 0.01 0.00 0.00 -1.18 0.00 0.00 59.36 58.44 3jto h GLU 75 Cb 0.16 0.02 0.00 0.00 -0.16 0.00 0.00 28.75 28.77 3jto h GLU 75 CO -0.03 0.30 -0.26 0.66 -1.18 0.00 0.00 179.01 178.50 3jto n TYR 76 N -4.94 0.00 -3.47 0.92 4.01 -0.22 -5.05 117.16 108.41 3jto n TYR 76 Ca -0.08 0.00 -0.20 0.00 -0.16 0.00 0.00 57.90 57.46 3jto n TYR 76 Cb 0.23 0.00 -0.02 0.00 -0.31 0.00 0.00 39.34 39.24 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 -1.45 2.01 -0.22 2.72 0.00 0.79 -4.94 107.32 106.23 3jto s GLY 77 Ca 0.05 -1.77 -0.17 0.00 0.00 0.00 0.00 44.72 42.83 3jto s GLY 77 CO 0.26 -1.61 0.45 1.25 0.00 0.00 0.00 173.10 173.44 3jto s LYS 78 N -4.16 4.13 -0.34 2.90 2.36 0.42 -4.77 119.74 120.28 3jto s LYS 78 Ca 0.48 0.25 -0.29 0.00 -2.55 0.00 0.00 55.97 53.87 3jto s LYS 78 Cb -0.06 -3.58 0.02 0.00 -1.05 0.00 0.00 37.83 33.16 3jto s LYS 78 CO 0.29 -0.16 1.06 -1.17 1.55 0.00 0.00 175.35 176.92 3jto s LEU 79 N 1.69 3.90 -0.19 5.43 2.96 -1.26 -0.29 118.68 130.92 3jto s LEU 79 Ca 0.20 0.93 -0.12 0.00 -0.22 0.00 0.00 54.13 54.92 3jto s LEU 79 Cb -0.15 -3.51 -0.21 0.00 0.50 0.00 0.00 46.19 42.82 3jto s LEU 79 CO 0.09 -0.92 0.14 -0.38 -1.32 0.00 0.00 176.35 173.96 3jto n ILE 80 N 5.99 1.62 -3.75 6.68 2.08 0.11 -4.95 119.36 127.15 3jto n ILE 80 Ca 0.11 -0.37 -0.16 0.00 0.56 0.00 0.00 62.75 62.89 3jto n ILE 80 Cb 0.47 -1.84 -0.16 0.00 -0.75 0.00 0.00 39.64 37.36 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 -2.47 -0.05 -1.01 0.38 -1.94 -1.08 -4.96 119.30 108.17 3jto s MET 81 Ca -0.29 0.24 -0.03 0.00 -1.71 0.00 0.00 55.69 53.90 3jto s MET 81 Cb 0.08 -0.31 0.29 0.00 2.01 0.00 0.00 34.83 36.90 3jto s MET 81 CO 0.64 -0.21 1.30 -3.47 -0.01 0.00 0.00 175.02 173.28 3jto n ASP 82 N 4.46 5.82 0.00 3.03 -0.08 -1.26 -1.61 116.55 126.91 3jto n ASP 82 Ca -0.22 -3.37 0.00 0.00 -1.51 0.00 0.00 54.79 49.69 3jto n ASP 82 Cb 0.50 -1.18 0.00 0.00 2.34 0.00 0.00 41.12 42.78 3jto n ASP 82 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 3jto n GLY 83 N 1.43 3.09 2.50 0.27 0.00 -1.15 -4.93 105.19 106.41 3jto n GLY 83 Ca 0.26 0.00 -0.17 0.00 0.00 0.00 0.00 46.02 46.11 3jto n GLY 83 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 3jto n ASN 84 N 0.00 3.29 0.04 1.61 3.02 -1.10 -3.05 115.26 119.08 3jto n ASN 84 Ca 0.00 -3.15 -0.12 0.00 -0.03 0.00 0.00 54.58 51.27 3jto n ASN 84 Cb 0.00 -0.46 -0.08 0.00 -0.61 0.00 0.00 39.78 38.63 3jto n ASN 84 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 3jto h ALA 85 N 2.62 -0.05 0.23 5.41 0.00 -1.26 -0.74 119.26 125.48 3jto h ALA 85 Ca 0.13 -0.07 -0.01 0.00 0.00 0.00 0.00 54.91 54.96 3jto h ALA 85 Cb 1.18 0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.99 3jto h ALA 85 CO 0.62 -0.47 -0.12 0.28 0.00 0.00 0.00 179.25 179.57 3jto h VAL 86 N -0.17 0.76 -0.58 0.00 2.07 -1.48 0.04 116.25 116.89 3jto h VAL 86 Ca -0.00 0.00 0.07 0.00 0.82 0.00 0.00 66.70 67.59 3jto h VAL 86 Cb 0.15 0.76 -0.06 0.00 -1.52 0.00 0.00 31.29 30.62 3jto h VAL 86 CO 0.01 0.00 0.26 -0.08 0.02 0.00 0.00 177.57 177.78 3jto h GLU 87 N -0.32 0.47 -0.31 1.57 4.81 -1.36 0.90 114.58 120.35 3jto h GLU 87 Ca -0.03 -0.03 -0.04 0.00 -0.13 0.00 0.00 59.36 59.14 3jto h GLU 87 Cb 0.25 -0.11 -0.01 0.00 0.63 0.00 0.00 28.75 29.51 3jto h GLU 87 CO 0.04 0.31 0.05 1.15 -0.73 0.00 0.00 179.01 179.83 3jto h THR 88 N 0.48 1.23 -0.77 0.32 2.02 -0.93 -0.55 112.91 114.71 3jto h THR 88 Ca 0.28 -0.81 -0.02 0.00 0.77 0.00 0.00 66.41 66.63 3jto h THR 88 Cb 0.26 1.17 -0.04 0.00 -1.74 0.00 0.00 68.15 67.81 3jto h THR 88 CO -0.23 0.27 0.42 0.40 0.37 0.00 0.00 175.52 176.74 3jto h ILE 89 N 0.33 1.23 -0.41 3.11 2.04 -0.76 -2.04 117.51 121.02 3jto h ILE 89 Ca 0.09 -0.59 -0.09 0.00 1.00 0.00 0.00 64.86 65.28 3jto h ILE 89 Cb 0.35 0.21 -0.02 0.00 -0.74 0.00 0.00 36.82 36.62 3jto h ILE 89 CO 0.01 0.26 -0.11 1.56 0.00 0.00 0.00 178.15 179.87 3jto h GLN 90 N 1.07 0.74 0.10 2.37 1.08 -0.51 0.38 115.11 120.34 3jto h GLN 90 Ca 0.27 -0.24 0.01 0.00 -1.45 0.00 0.00 58.65 57.24 3jto h GLN 90 Cb 0.04 -0.06 -0.02 0.00 -0.05 0.00 0.00 27.48 27.39 3jto h GLN 90 CO -0.04 0.82 -0.13 1.15 -0.95 0.00 0.00 178.83 179.68 3jto h THR 91 N 0.67 0.71 0.11 -0.54 2.02 -0.87 -2.84 112.91 112.16 3jto h THR 91 Ca 0.12 0.00 -0.29 0.00 0.77 0.00 0.00 66.41 67.01 3jto h THR 91 Cb 0.57 0.71 -0.01 0.00 -1.74 0.00 0.00 68.15 67.68 3jto h THR 91 CO 0.04 0.00 -1.42 0.45 0.37 0.00 0.00 175.52 174.95 3jto h HIS 92 N -0.26 0.41 0.00 3.16 3.86 -1.10 -3.39 115.15 117.82 3jto h HIS 92 Ca 0.01 -0.30 0.00 0.00 -1.16 0.00 0.00 60.37 58.92 3jto h HIS 92 Cb 0.27 -0.02 0.00 0.00 1.06 0.00 0.00 27.41 28.72 3jto h HIS 92 CO -0.14 1.31 -1.30 1.19 0.86 0.00 0.00 177.93 179.85 3jto n PHE 93 N -3.45 0.00 0.38 2.45 3.72 0.13 -5.09 117.46 115.60 3jto n PHE 93 Ca -0.13 0.00 0.05 0.00 -0.05 0.00 0.00 57.45 57.32 3jto n PHE 93 Cb 1.03 -0.21 0.04 0.00 -0.94 0.00 0.00 39.48 39.40 3jto n PHE 93 CO 0.00 0.00 0.00 -1.13 -0.05 0.00 0.00 176.76 175.58