#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3bde s ILE 2 N 0.00 -0.05 -0.43 -0.61 1.01 -0.17 -3.85 121.20 117.10 3bde s ILE 2 Ca 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 60.65 60.51 3bde s ILE 2 Cb 0.00 -1.00 0.05 0.00 0.01 0.00 0.00 42.46 41.52 3bde s ILE 2 CO 0.00 0.00 0.33 -0.60 0.00 0.00 0.00 174.94 174.67 3bde s ARG 3 N 1.38 2.93 -0.22 2.79 3.52 0.16 -0.73 118.95 128.79 3bde s ARG 3 Ca -0.07 -1.19 -0.16 0.00 -0.13 0.00 0.00 55.73 54.18 3bde s ARG 3 Cb -0.03 -4.00 -0.04 0.00 -1.56 0.00 0.00 34.95 29.32 3bde s ARG 3 CO -0.13 -0.87 0.43 -1.58 -0.81 0.00 0.00 175.30 172.34 3bde s HIS 4 N 1.64 3.35 0.08 5.12 5.65 -1.26 -0.81 115.29 129.05 3bde s HIS 4 Ca 0.04 0.62 0.04 0.00 0.25 0.00 0.00 55.06 56.01 3bde s HIS 4 Cb -0.21 -2.58 -0.03 0.00 -1.18 0.00 0.00 32.58 28.58 3bde s HIS 4 CO 0.08 -0.08 -0.11 0.95 -0.65 0.00 0.00 174.74 174.93 3bde s THR 5 N 1.56 0.90 -0.02 0.89 -4.23 -0.73 -4.28 115.64 109.73 3bde s THR 5 Ca 0.20 -1.43 0.00 0.00 -1.18 0.00 0.00 61.69 59.28 3bde s THR 5 Cb -0.15 -1.12 0.03 0.00 1.34 0.00 0.00 72.50 72.60 3bde s THR 5 CO 0.09 -0.43 0.01 0.68 -0.54 0.00 0.00 174.62 174.43 3bde s VAL 6 N -1.89 0.10 -0.12 2.29 -7.23 -0.37 -1.34 120.40 111.83 3bde s VAL 6 Ca 0.00 0.12 -0.02 0.00 -1.81 0.00 0.00 61.98 60.27 3bde s VAL 6 Cb -0.06 -0.20 -0.03 0.00 0.56 0.00 0.00 36.38 36.65 3bde s VAL 6 CO 0.01 0.12 -0.04 0.54 -0.31 0.00 0.00 175.10 175.42 3bde s VAL 7 N 0.98 3.95 0.24 1.32 0.11 -0.26 -1.07 120.40 125.66 3bde s VAL 7 Ca -0.09 -0.36 -0.15 0.00 -2.93 0.00 0.00 61.98 58.45 3bde s VAL 7 Cb -0.13 -2.69 0.00 0.00 -1.53 0.00 0.00 36.38 32.03 3bde s VAL 7 CO -0.02 0.54 0.52 0.72 -3.33 0.00 0.00 175.10 173.52 3bde s PHE 8 N -0.13 0.20 -0.02 1.54 -0.71 0.61 -0.77 117.98 118.70 3bde s PHE 8 Ca 0.03 -0.58 0.02 0.00 -1.04 0.00 0.00 56.93 55.36 3bde s PHE 8 Cb -0.13 0.29 0.00 0.00 -1.21 0.00 0.00 43.02 41.98 3bde s PHE 8 CO 0.02 -1.01 -0.06 0.99 -1.34 0.00 0.00 175.22 173.83 3bde s THR 9 N -3.98 0.49 0.45 -4.49 2.01 -0.54 -0.80 115.64 108.79 3bde s THR 9 Ca 0.18 -0.22 0.01 0.00 0.31 0.00 0.00 61.69 61.97 3bde s THR 9 Cb -0.01 -0.45 -0.00 0.00 0.01 0.00 0.00 72.50 72.04 3bde s THR 9 CO 0.07 0.16 0.66 -0.76 -0.69 0.00 0.00 174.62 174.06 3bde s LEU 10 N 0.17 3.66 0.37 4.42 1.43 -1.26 -0.15 118.68 127.31 3bde s LEU 10 Ca -0.02 0.26 0.26 0.00 -1.03 0.00 0.00 54.13 53.60 3bde s LEU 10 Cb -0.06 -3.14 0.80 0.00 0.03 0.00 0.00 46.19 43.82 3bde s LEU 10 CO -0.00 -0.70 1.75 0.11 0.23 0.00 0.00 176.35 177.75 3bde h LYS 11 N 0.42 0.00 -7.18 1.70 1.57 -1.15 -3.40 116.57 108.53 3bde h LYS 11 Ca -0.46 0.00 -0.47 0.00 -1.87 0.00 0.00 60.65 57.85 3bde h LYS 11 Cb 1.25 0.00 0.02 0.00 0.08 0.00 0.00 32.23 33.58 3bde h LYS 11 CO 0.57 0.00 0.37 -1.01 -0.57 0.00 0.00 179.45 178.81 3bde s HIS 12 N -3.29 3.35 0.47 -1.35 3.76 -1.26 -5.03 115.29 111.93 3bde s HIS 12 Ca 0.06 1.49 -0.23 0.00 -0.15 0.00 0.00 55.06 56.24 3bde s HIS 12 Cb 0.09 -2.84 -0.07 0.00 1.11 0.00 0.00 32.58 30.86 3bde s HIS 12 CO 0.58 -0.48 1.17 0.00 -0.85 0.00 0.00 174.74 175.15 3bde s ALA 13 N -2.53 2.95 0.33 -1.40 0.00 -1.26 -4.95 121.76 114.90 3bde s ALA 13 Ca 0.60 0.93 -0.29 0.00 0.00 0.00 0.00 51.96 53.21 3bde s ALA 13 Cb -0.11 -3.38 -0.12 0.00 0.00 0.00 0.00 23.12 19.51 3bde s ALA 13 CO 0.30 -0.68 1.46 0.43 0.00 0.00 0.00 175.76 177.27 3bde n SER 14 N -0.56 3.44 -0.02 0.00 7.64 -1.26 -2.11 113.62 120.75 3bde n SER 14 Ca 0.08 1.19 -0.00 0.00 1.01 0.00 0.00 58.87 61.15 3bde n SER 14 Cb 0.48 -1.56 -0.00 0.00 -1.01 0.00 0.00 64.21 62.12 3bde n SER 14 CO 0.00 0.00 0.00 1.41 -3.01 0.00 0.00 175.04 173.44 3bde n HIS 15 N 1.04 0.00 -1.93 1.43 8.25 -1.26 -5.00 115.22 117.74 3bde n HIS 15 Ca 0.05 0.00 -0.32 0.00 -0.26 0.00 0.00 57.72 57.19 3bde n HIS 15 Cb 0.37 -1.10 0.02 0.00 1.12 0.00 0.00 29.99 30.39 3bde n HIS 15 CO 0.00 0.00 0.00 -1.54 0.64 0.00 0.00 176.34 175.44 3bde s SER 16 N -2.02 5.87 0.32 0.41 1.04 -0.90 -4.90 113.70 113.52 3bde s SER 16 Ca 0.00 1.65 0.03 0.00 0.48 0.00 0.00 55.95 58.11 3bde s SER 16 Cb 0.00 -2.51 0.63 0.00 0.10 0.00 0.00 66.02 64.24 3bde s SER 16 CO 0.00 -1.11 1.89 0.25 0.98 0.00 0.00 173.24 175.25 3bde h LEU 17 N 0.04 0.83 -0.81 2.42 5.85 -1.95 -1.92 115.31 119.77 3bde h LEU 17 Ca -0.45 0.02 -0.07 0.00 0.84 0.00 0.00 57.88 58.22 3bde h LEU 17 Cb 1.21 -0.15 -0.03 0.00 0.37 0.00 0.00 40.66 42.06 3bde h LEU 17 CO 0.59 0.48 0.12 -0.33 -0.34 0.00 0.00 178.44 178.96 3bde h GLU 18 N 0.91 1.01 -0.24 1.25 3.07 -1.92 -0.36 114.58 118.29 3bde h GLU 18 Ca 0.42 -0.25 -0.02 0.00 -0.50 0.00 0.00 59.36 59.01 3bde h GLU 18 Cb 0.41 -0.13 -0.01 0.00 -0.84 0.00 0.00 28.75 28.18 3bde h GLU 18 CO -0.19 0.92 0.06 1.49 -1.40 0.00 0.00 179.01 179.90 3bde h GLU 19 N 0.95 0.39 -0.13 2.33 4.81 -1.68 -1.63 114.58 119.62 3bde h GLU 19 Ca 0.20 -0.09 0.02 0.00 -0.13 0.00 0.00 59.36 59.35 3bde h GLU 19 Cb 0.39 -0.05 -0.02 0.00 0.63 0.00 0.00 28.75 29.70 3bde h GLU 19 CO 0.01 0.48 0.01 0.87 -0.73 0.00 0.00 179.01 179.65 3bde h LYS 20 N 0.22 0.05 -0.78 1.92 6.56 -1.14 -1.96 116.57 121.44 3bde h LYS 20 Ca 0.08 -0.00 0.01 0.00 -1.06 0.00 0.00 60.65 59.67 3bde h LYS 20 Cb 0.27 -0.01 -0.04 0.00 -0.57 0.00 0.00 32.23 31.88 3bde h LYS 20 CO 0.00 0.03 0.52 0.00 -2.06 0.00 0.00 179.45 177.94 3bde h ARG 21 N 0.05 1.03 0.08 3.15 3.08 -1.05 -0.28 114.38 120.43 3bde h ARG 21 Ca 0.06 -0.06 0.01 0.00 0.07 0.00 0.00 59.98 60.06 3bde h ARG 21 Cb 0.06 -0.23 -0.02 0.00 0.08 0.00 0.00 29.97 29.86 3bde h ARG 21 CO -0.09 0.68 -0.13 0.35 -1.07 0.00 0.00 179.97 179.71 3bde h PHE 22 N 1.06 -0.33 -0.44 3.04 3.04 -0.95 -0.72 116.94 121.64 3bde h PHE 22 Ca 0.29 0.01 -0.02 0.00 3.98 0.00 0.00 57.97 62.22 3bde h PHE 22 Cb -0.12 0.14 -0.02 0.00 2.56 0.00 0.00 35.95 38.51 3bde h PHE 22 CO -0.02 -0.19 0.19 -0.07 -2.02 0.00 0.00 178.31 176.20 3bde h LEU 23 N -0.25 0.60 -0.15 0.59 3.38 -1.10 -1.08 115.31 117.29 3bde h LEU 23 Ca 0.02 -0.15 -0.02 0.00 0.09 0.00 0.00 57.88 57.82 3bde h LEU 23 Cb 0.27 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 40.86 3bde h LEU 23 CO -0.07 0.59 0.02 0.58 0.09 0.00 0.00 178.44 179.64 3bde h VAL 24 N 0.57 1.23 -0.52 1.22 2.07 -0.96 -2.60 116.25 117.26 3bde h VAL 24 Ca 0.15 -0.74 -0.08 0.00 0.82 0.00 0.00 66.70 66.85 3bde h VAL 24 Cb 0.17 1.42 -0.02 0.00 -1.52 0.00 0.00 31.29 31.34 3bde h VAL 24 CO -0.01 0.22 0.01 0.44 0.02 0.00 0.00 177.57 178.25 3bde h ASP 25 N 0.03 0.89 -0.36 0.57 3.32 -1.13 -1.94 116.42 117.80 3bde h ASP 25 Ca 0.05 -0.30 0.05 0.00 0.02 0.00 0.00 57.03 56.84 3bde h ASP 25 Cb 0.32 -0.24 -0.04 0.00 0.22 0.00 0.00 39.33 39.59 3bde h ASP 25 CO 0.00 0.97 0.11 0.00 -1.72 0.00 0.00 179.24 178.60 3bde h ALA 26 N 0.95 0.41 -0.07 3.45 0.00 -1.17 0.66 119.26 123.48 3bde h ALA 26 Ca 0.15 0.05 -0.00 0.00 0.00 0.00 0.00 54.91 55.11 3bde h ALA 26 Cb 0.51 0.04 -0.00 0.00 0.00 0.00 0.00 17.79 18.34 3bde h ALA 26 CO 0.02 -0.29 0.04 -0.22 0.00 0.00 0.00 179.25 178.81 3bde h LYS 27 N 0.25 0.10 -0.45 0.00 3.64 -1.35 0.14 116.57 118.90 3bde h LYS 27 Ca 0.17 -0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.54 3bde h LYS 27 Cb 0.16 -0.02 -0.02 0.00 -0.41 0.00 0.00 32.23 31.94 3bde h LYS 27 CO -0.19 0.15 0.30 -0.22 -2.27 0.00 0.00 179.45 177.22 3bde h LYS 28 N 0.02 0.59 0.05 1.90 1.63 -1.08 -2.23 116.57 117.45 3bde h LYS 28 Ca 0.03 -0.04 -0.00 0.00 -0.85 0.00 0.00 60.65 59.79 3bde h LYS 28 Cb 0.08 -0.13 0.00 0.00 -0.60 0.00 0.00 32.23 31.58 3bde h LYS 28 CO -0.00 0.40 -0.02 0.82 -3.45 0.00 0.00 179.45 177.19 3bde h ILE 29 N 0.61 1.25 -0.31 2.00 2.04 -0.80 -3.30 117.51 119.00 3bde h ILE 29 Ca 0.16 -1.59 -0.14 0.00 1.00 0.00 0.00 64.86 64.29 3bde h ILE 29 Cb -0.07 2.20 -0.00 0.00 -0.74 0.00 0.00 36.82 38.21 3bde h ILE 29 CO -0.04 0.37 -0.36 -0.07 0.00 0.00 0.00 178.15 178.05 3bde h LEU 30 N -0.85 0.85 -1.90 1.44 3.38 -0.79 -3.09 115.31 114.35 3bde h LEU 30 Ca -0.01 -0.49 -0.02 0.00 0.09 0.00 0.00 57.88 57.46 3bde h LEU 30 Cb 0.65 -0.24 -0.00 0.00 0.09 0.00 0.00 40.66 41.16 3bde h LEU 30 CO 0.01 1.17 -0.07 0.77 0.09 0.00 0.00 178.44 180.41 3bde h SER 31 N 0.56 0.00 1.30 -0.43 4.64 -1.55 -2.68 113.55 115.38 3bde h SER 31 Ca 0.04 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.36 3bde h SER 31 Cb 0.95 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.04 3bde h SER 31 CO 0.09 0.07 0.00 0.00 -0.87 0.00 0.00 176.83 176.12 3bde h ALA 32 N 1.93 1.00 -2.54 5.18 0.00 -1.61 -3.46 119.26 119.76 3bde h ALA 32 Ca -0.00 0.00 -0.53 0.00 0.00 0.00 0.00 54.91 54.38 3bde h ALA 32 Cb 0.37 0.00 0.01 0.00 0.00 0.00 0.00 17.79 18.17 3bde h ALA 32 CO 0.01 0.00 0.59 0.42 0.00 0.00 0.00 179.25 180.27 3bde s ILE 33 N -3.29 3.78 0.19 0.00 1.01 -1.01 -4.96 121.20 116.90 3bde s ILE 33 Ca 0.06 1.32 -0.33 0.00 0.00 0.00 0.00 60.65 61.70 3bde s ILE 33 Cb 0.09 -3.84 -0.14 0.00 0.01 0.00 0.00 42.46 38.58 3bde s ILE 33 CO 0.55 0.13 1.47 -1.14 0.00 0.00 0.00 174.94 175.95 3bde n ARG 34 N 3.61 1.99 0.00 2.79 0.63 -1.26 -2.28 116.66 122.14 3bde n ARG 34 Ca 0.08 0.71 0.00 0.00 -0.92 0.00 0.00 57.85 57.73 3bde n ARG 34 Cb 0.45 -2.42 0.00 0.00 0.45 0.00 0.00 32.46 30.94 3bde n ARG 34 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 3bde n GLY 35 N 2.77 3.35 3.67 5.14 0.00 -1.26 -4.70 105.19 114.17 3bde n GLY 35 Ca 0.15 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.74 3bde n GLY 35 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3bde s VAL 36 N -2.70 3.98 0.06 1.61 1.01 -0.97 -4.55 120.40 118.85 3bde s VAL 36 Ca 0.00 1.27 0.06 0.00 0.00 0.00 0.00 61.98 63.31 3bde s VAL 36 Cb 0.00 -3.82 -0.03 0.00 0.00 0.00 0.00 36.38 32.54 3bde s VAL 36 CO 0.00 -0.06 -0.17 0.42 0.00 0.00 0.00 175.10 175.29 3bde s THR 37 N 3.06 1.37 -1.42 3.92 -4.23 -0.62 -4.85 115.64 112.86 3bde s THR 37 Ca 0.61 -1.21 -0.07 0.00 -1.18 0.00 0.00 61.69 59.84 3bde s THR 37 Cb -0.27 -1.24 0.04 0.00 1.34 0.00 0.00 72.50 72.37 3bde s THR 37 CO 0.22 0.00 0.86 1.41 -0.54 0.00 0.00 174.62 176.57 3bde n HIS 38 N 1.61 -2.14 -2.08 3.99 8.25 -1.26 -0.56 115.22 123.02 3bde n HIS 38 Ca -0.19 0.88 -0.42 0.00 -0.26 0.00 0.00 57.72 57.73 3bde n HIS 38 Cb 0.54 -4.23 -0.03 0.00 1.12 0.00 0.00 29.99 27.39 3bde n HIS 38 CO 0.00 0.00 0.00 0.12 0.64 0.00 0.00 176.34 177.10 3bde s PHE 39 N -3.48 2.52 -0.04 4.41 2.19 -1.26 -4.47 117.98 117.86 3bde s PHE 39 Ca 0.34 0.52 0.03 0.00 0.33 0.00 0.00 56.93 58.15 3bde s PHE 39 Cb -0.17 -3.82 0.01 0.00 -1.31 0.00 0.00 43.02 37.73 3bde s PHE 39 CO 0.82 -3.21 -0.10 -1.21 1.83 0.00 0.00 175.22 173.34 3bde s GLU 40 N 2.84 1.20 -0.16 10.12 2.02 0.52 -5.00 118.70 130.24 3bde s GLU 40 Ca 0.69 -0.34 -0.08 0.00 0.02 0.00 0.00 54.97 55.25 3bde s GLU 40 Cb -0.34 -1.08 -0.04 0.00 0.10 0.00 0.00 34.13 32.76 3bde s GLU 40 CO 0.29 0.09 0.13 -0.65 0.02 0.00 0.00 175.26 175.14 3bde s GLN 41 N 0.34 3.78 0.04 1.61 -0.21 -1.26 -1.30 119.66 122.67 3bde s GLN 41 Ca -0.06 -0.19 0.02 0.00 0.02 0.00 0.00 55.36 55.14 3bde s GLN 41 Cb -0.11 -3.28 -0.03 0.00 1.00 0.00 0.00 33.01 30.60 3bde s GLN 41 CO 0.01 0.54 -0.06 -0.51 -2.12 0.00 0.00 175.29 173.15 3bde s LEU 42 N -0.34 2.29 -0.16 2.90 1.43 0.59 -4.99 118.68 120.39 3bde s LEU 42 Ca 0.11 -0.61 -0.11 0.00 -1.03 0.00 0.00 54.13 52.49 3bde s LEU 42 Cb -0.12 -0.08 -0.05 0.00 0.03 0.00 0.00 46.19 45.98 3bde s LEU 42 CO 0.01 -0.27 0.21 -0.60 0.23 0.00 0.00 176.35 175.93 3bde s ARG 43 N -1.90 4.09 -0.17 1.70 6.06 -1.26 -0.36 118.95 127.11 3bde s ARG 43 Ca -0.08 -0.06 -0.19 0.00 -2.50 0.00 0.00 55.73 52.90 3bde s ARG 43 Cb -0.08 -3.38 -0.03 0.00 0.06 0.00 0.00 34.95 31.52 3bde s ARG 43 CO -0.01 0.37 0.55 -1.14 -2.50 0.00 0.00 175.30 172.56 3bde s GLN 44 N 0.13 4.25 0.00 5.12 -0.44 -0.08 -4.85 119.66 123.79 3bde s GLN 44 Ca 0.13 0.50 0.06 0.00 -2.50 0.00 0.00 55.36 53.55 3bde s GLN 44 Cb -0.12 -3.53 -0.03 0.00 -1.64 0.00 0.00 33.01 27.69 3bde s GLN 44 CO 0.02 -0.09 0.36 0.44 0.50 0.00 0.00 175.29 176.52 3bde n ILE 45 N 4.33 0.00 -2.29 -2.34 -5.35 -1.26 -4.72 119.36 107.74 3bde n ILE 45 Ca -0.04 -0.40 -0.42 0.00 -0.27 0.00 0.00 62.75 61.62 3bde n ILE 45 Cb 0.51 1.03 -0.03 0.00 -1.74 0.00 0.00 39.64 39.41 3bde n ILE 45 CO 0.00 0.00 0.00 -0.55 -1.76 0.00 0.00 176.55 174.24 3bde s SER 46 N -1.29 6.95 0.18 7.28 0.15 -1.26 -4.92 113.70 120.79 3bde s SER 46 Ca 0.04 2.19 0.24 0.00 0.70 0.00 0.00 55.95 59.12 3bde s SER 46 Cb 0.05 -2.59 0.91 0.00 -1.71 0.00 0.00 66.02 62.68 3bde s SER 46 CO 0.20 -0.55 1.73 -0.81 1.20 0.00 0.00 173.24 175.00 3bde n PRO 47 N 3.79 0.17 0.08 5.44 -0.04 -1.26 -3.82 135.00 139.38 3bde n PRO 47 Ca 0.10 0.28 -0.12 0.00 -0.04 0.00 0.00 63.50 63.72 3bde n PRO 47 Cb 0.44 -1.76 -0.05 0.00 -0.04 0.00 0.00 33.50 32.08 3bde n PRO 47 CO 0.00 0.00 0.00 -0.22 -0.04 0.00 0.00 175.50 175.24 3bde h LYS 48 N 0.00 -0.28 -5.95 0.54 3.64 -2.02 -3.44 116.57 109.06 3bde h LYS 48 Ca 0.00 0.02 -0.65 0.00 -1.27 0.00 0.00 60.65 58.75 3bde h LYS 48 Cb 0.49 0.06 -0.09 0.00 -0.41 0.00 0.00 32.23 32.29 3bde h LYS 48 CO 0.00 -0.18 -0.56 -1.50 -2.27 0.00 0.00 179.45 174.94 3bde s ILE 49 N -6.13 4.88 -1.06 2.00 2.07 -1.25 -5.06 121.20 116.65 3bde s ILE 49 Ca -0.15 -0.34 -0.03 0.00 -1.41 0.00 0.00 60.65 58.73 3bde s ILE 49 Cb 0.08 -3.23 0.31 0.00 0.13 0.00 0.00 42.46 39.74 3bde s ILE 49 CO 0.66 0.36 1.68 -0.67 -1.91 0.00 0.00 174.94 175.05 3bde n ASP 50 N 1.18 6.93 -4.04 4.50 2.03 -1.26 -4.85 116.55 121.03 3bde n ASP 50 Ca -0.13 -3.55 -0.19 0.00 0.52 0.00 0.00 54.79 51.43 3bde n ASP 50 Cb 0.53 -1.22 -0.15 0.00 -0.72 0.00 0.00 41.12 39.56 3bde n ASP 50 CO 0.00 0.00 0.00 -0.31 -1.92 0.00 0.00 177.20 174.97 3bde s TYR 51 N -3.56 0.91 -0.10 -0.67 2.02 -1.26 -4.84 117.35 109.85 3bde s TYR 51 Ca 0.35 -0.18 0.03 0.00 -0.37 0.00 0.00 57.07 56.91 3bde s TYR 51 Cb 0.12 -0.58 -0.24 0.00 -0.40 0.00 0.00 41.96 40.86 3bde s TYR 51 CO -0.02 -0.01 0.42 0.72 -1.57 0.00 0.00 175.55 175.09 3bde n HIS 52 N 2.80 0.98 -4.29 2.71 8.25 -0.32 -4.58 115.22 120.76 3bde n HIS 52 Ca -0.14 0.27 -0.16 0.00 -0.26 0.00 0.00 57.72 57.44 3bde n HIS 52 Cb 0.56 -1.15 -0.10 0.00 1.12 0.00 0.00 29.99 30.42 3bde n HIS 52 CO 0.00 0.00 0.00 -0.06 0.64 0.00 0.00 176.34 176.92 3bde s PHE 53 N -2.57 1.42 0.00 4.41 0.08 0.02 -0.90 117.98 120.45 3bde s PHE 53 Ca -0.15 -1.03 -0.03 0.00 0.12 0.00 0.00 56.93 55.84 3bde s PHE 53 Cb 0.07 -0.82 -0.01 0.00 -0.57 0.00 0.00 43.02 41.69 3bde s PHE 53 CO 0.78 -0.19 0.04 0.20 -0.10 0.00 0.00 175.22 175.96 3bde s GLY 54 N -3.26 0.10 -0.04 4.36 0.00 0.52 -0.28 107.32 108.71 3bde s GLY 54 Ca 0.29 -0.24 0.04 0.00 0.00 0.00 0.00 44.72 44.81 3bde s GLY 54 CO 0.08 -0.32 -0.15 -1.36 0.00 0.00 0.00 173.10 171.36 3bde s PHE 55 N -1.01 2.69 0.06 1.90 0.08 -0.23 -0.30 117.98 121.17 3bde s PHE 55 Ca -0.11 -0.17 0.01 0.00 0.12 0.00 0.00 56.93 56.78 3bde s PHE 55 Cb -0.07 -1.62 -0.03 0.00 -0.57 0.00 0.00 43.02 40.73 3bde s PHE 55 CO 0.00 0.19 -0.05 0.45 -0.10 0.00 0.00 175.22 175.70 3bde s SER 56 N -0.76 0.74 -0.10 1.36 0.15 -0.42 -1.24 113.70 113.42 3bde s SER 56 Ca 0.12 -0.82 -0.17 0.00 0.70 0.00 0.00 55.95 55.77 3bde s SER 56 Cb -0.11 0.11 0.04 0.00 -1.71 0.00 0.00 66.02 64.36 3bde s SER 56 CO 0.01 -0.42 0.43 -1.61 1.20 0.00 0.00 173.24 172.84 3bde s GLU 58 N -2.98 0.63 0.03 5.44 2.02 0.27 -0.35 118.70 123.76 3bde s GLU 58 Ca 0.01 0.31 0.08 0.00 0.02 0.00 0.00 54.97 55.40 3bde s GLU 58 Cb 0.00 0.30 -0.03 0.00 0.10 0.00 0.00 34.13 34.50 3bde s GLU 58 CO -0.05 -0.13 -0.24 -0.06 0.02 0.00 0.00 175.26 174.80 3bde s PHE 59 N -0.44 2.15 0.40 1.61 0.08 0.09 -1.59 117.98 120.28 3bde s PHE 59 Ca -0.06 -0.40 0.08 0.00 0.12 0.00 0.00 56.93 56.67 3bde s PHE 59 Cb -0.03 -1.31 0.81 0.00 -0.57 0.00 0.00 43.02 41.92 3bde s PHE 59 CO 0.03 0.08 1.99 0.00 -0.10 0.00 0.00 175.22 177.22 3bde h ALA 60 N 5.00 1.61 -2.84 5.36 0.00 -1.87 -0.43 119.26 126.10 3bde h ALA 60 Ca -0.44 -0.10 0.06 0.00 0.00 0.00 0.00 54.91 54.43 3bde h ALA 60 Cb 1.14 -0.13 -0.03 0.00 0.00 0.00 0.00 17.79 18.77 3bde h ALA 60 CO 0.45 0.31 0.34 0.16 0.00 0.00 0.00 179.25 180.50 3bde s ASP 61 N -6.77 -0.10 0.30 0.00 1.47 -1.25 -1.78 116.67 108.54 3bde s ASP 61 Ca -0.07 -0.82 -0.02 0.00 1.18 0.00 0.00 52.55 52.82 3bde s ASP 61 Cb 0.16 0.71 0.45 0.00 -0.34 0.00 0.00 42.92 43.90 3bde s ASP 61 CO 0.73 -1.38 1.96 -0.61 0.68 0.00 0.00 175.17 176.56 3bde h GLN 62 N 2.00 1.06 -0.44 2.11 5.75 -1.91 -2.33 115.11 121.35 3bde h GLN 62 Ca -0.27 -0.07 0.07 0.00 -0.15 0.00 0.00 58.65 58.23 3bde h GLN 62 Cb 1.24 -0.23 -0.06 0.00 1.07 0.00 0.00 27.48 29.50 3bde h GLN 62 CO 0.33 0.72 0.10 0.00 -2.65 0.00 0.00 178.83 177.32 3bde h ALA 63 N 1.48 0.49 -0.83 3.38 0.00 -1.97 0.71 119.26 122.52 3bde h ALA 63 Ca 0.29 0.09 -0.02 0.00 0.00 0.00 0.00 54.91 55.27 3bde h ALA 63 Cb -0.10 0.11 -0.04 0.00 0.00 0.00 0.00 17.79 17.76 3bde h ALA 63 CO -0.06 -0.30 0.46 0.00 0.00 0.00 0.00 179.25 179.34 3bde h ALA 64 N 1.33 1.23 -0.36 0.00 0.00 -1.87 -0.84 119.26 118.76 3bde h ALA 64 Ca 0.22 -0.12 -0.07 0.00 0.00 0.00 0.00 54.91 54.93 3bde h ALA 64 Cb 0.27 -0.33 -0.01 0.00 0.00 0.00 0.00 17.79 17.71 3bde h ALA 64 CO -0.28 0.62 -0.05 -0.92 0.00 0.00 0.00 179.25 178.63 3bde h TYR 65 N 1.16 0.75 -0.51 0.00 3.20 -0.85 -1.73 116.97 118.99 3bde h TYR 65 Ca 0.29 -0.15 -0.03 0.00 3.14 0.00 0.00 58.73 61.99 3bde h TYR 65 Cb 0.03 -0.19 -0.02 0.00 1.54 0.00 0.00 36.73 38.09 3bde h TYR 65 CO 0.01 0.80 0.21 1.15 -1.64 0.00 0.00 178.16 178.69 3bde h THR 66 N 0.48 1.21 -0.68 1.81 2.02 -0.71 -0.64 112.91 116.39 3bde h THR 66 Ca 0.10 -0.65 -0.03 0.00 0.77 0.00 0.00 66.41 66.60 3bde h THR 66 Cb 0.54 0.68 -0.03 0.00 -1.74 0.00 0.00 68.15 67.60 3bde h THR 66 CO 0.03 0.25 0.30 0.03 0.37 0.00 0.00 175.52 176.50 3bde h ARG 67 N 0.69 0.99 0.15 6.66 3.08 -1.06 0.23 114.38 125.11 3bde h ARG 67 Ca 0.17 -0.15 -0.01 0.00 0.07 0.00 0.00 59.98 60.07 3bde h ARG 67 Cb 0.18 -0.18 0.00 0.00 0.08 0.00 0.00 29.97 30.06 3bde h ARG 67 CO -0.02 0.78 -0.07 -0.92 -1.07 0.00 0.00 179.97 178.68 3bde h TYR 68 N 0.98 -0.18 -0.70 3.04 3.20 -1.17 -1.63 116.97 120.51 3bde h TYR 68 Ca 0.23 -0.00 0.10 0.00 3.14 0.00 0.00 58.73 62.20 3bde h TYR 68 Cb 0.14 0.06 -0.08 0.00 1.54 0.00 0.00 36.73 38.39 3bde h TYR 68 CO 0.01 -0.01 0.31 -0.97 -1.64 0.00 0.00 178.16 175.87 3bde h ASN 69 N -0.32 0.37 0.13 -2.11 -1.24 -0.50 -2.20 115.58 109.71 3bde h ASN 69 Ca -0.02 0.07 0.00 0.00 0.71 0.00 0.00 56.30 57.06 3bde h ASN 69 Cb 0.25 0.02 0.00 0.00 0.73 0.00 0.00 38.32 39.32 3bde h ASN 69 CO 0.03 0.20 -0.08 0.47 -1.29 0.00 0.00 177.43 176.76 3bde n ASP 70 N -4.92 0.92 -4.74 1.15 8.00 0.01 -4.24 116.55 112.73 3bde n ASP 70 Ca 0.11 -1.07 -0.42 0.00 0.71 0.00 0.00 54.79 54.13 3bde n ASP 70 Cb 0.30 0.01 -0.02 0.00 -0.02 0.00 0.00 41.12 41.39 3bde n ASP 70 CO 0.00 0.00 0.00 -2.28 -0.39 0.00 0.00 177.20 174.53 3bde s HIS 71 N -2.22 3.00 0.34 1.24 2.46 -0.62 -4.81 115.29 114.68 3bde s HIS 71 Ca 0.34 0.88 0.08 0.00 0.47 0.00 0.00 55.06 56.83 3bde s HIS 71 Cb 0.21 -3.88 0.78 0.00 -0.13 0.00 0.00 32.58 29.56 3bde s HIS 71 CO 0.41 -2.99 1.84 -1.00 -2.47 0.00 0.00 174.74 170.54 3bde h PRO 72 N 5.53 0.71 -0.86 2.88 0.13 -1.90 -0.62 132.00 137.87 3bde h PRO 72 Ca -0.45 -0.04 0.01 0.00 -0.87 0.00 0.00 66.00 64.65 3bde h PRO 72 Cb 1.21 -0.16 -0.04 0.00 0.13 0.00 0.00 31.00 32.14 3bde h PRO 72 CO 0.82 0.47 0.57 -0.44 -0.23 0.00 0.00 178.00 179.19 3bde h ASP 73 N 0.74 0.99 -0.12 1.44 3.32 -1.94 0.59 116.42 121.43 3bde h ASP 73 Ca 0.49 -0.03 -0.07 0.00 0.02 0.00 0.00 57.03 57.45 3bde h ASP 73 Cb 0.76 -0.25 -0.00 0.00 0.22 0.00 0.00 39.33 40.07 3bde h ASP 73 CO -0.25 0.71 -0.19 -0.74 -1.72 0.00 0.00 179.24 177.05 3bde h HIS 74 N 1.16 0.42 -0.50 4.55 2.76 -1.43 -1.66 115.15 120.44 3bde h HIS 74 Ca 0.32 -0.14 0.06 0.00 -2.20 0.00 0.00 60.37 58.40 3bde h HIS 74 Cb -0.13 -0.08 -0.05 0.00 1.55 0.00 0.00 27.41 28.70 3bde h HIS 74 CO -0.00 0.80 0.22 0.28 -1.30 0.00 0.00 177.93 177.93 3bde h VAL 75 N -0.08 0.90 -0.32 5.26 2.07 -0.95 -0.38 116.25 122.74 3bde h VAL 75 Ca 0.01 -0.15 -0.05 0.00 0.82 0.00 0.00 66.70 67.33 3bde h VAL 75 Cb 0.76 0.43 -0.01 0.00 -1.52 0.00 0.00 31.29 30.94 3bde h VAL 75 CO 0.04 0.08 0.00 0.00 0.02 0.00 0.00 177.57 177.71 3bde h ALA 76 N 1.30 0.43 -0.48 1.67 0.00 -0.95 -1.84 119.26 119.39 3bde h ALA 76 Ca 0.23 -0.24 0.05 0.00 0.00 0.00 0.00 54.91 54.95 3bde h ALA 76 Cb 0.19 -0.12 -0.04 0.00 0.00 0.00 0.00 17.79 17.82 3bde h ALA 76 CO -0.20 0.19 0.23 0.35 0.00 0.00 0.00 179.25 179.82 3bde h PHE 77 N 0.37 0.42 -0.16 0.00 3.57 -0.95 0.12 116.94 120.32 3bde h PHE 77 Ca 0.09 0.02 -0.01 0.00 3.53 0.00 0.00 57.97 61.60 3bde h PHE 77 Cb 0.44 -0.12 -0.01 0.00 2.79 0.00 0.00 35.95 39.06 3bde h PHE 77 CO 0.04 0.19 0.06 0.28 -2.23 0.00 0.00 178.31 176.65 3bde h VAL 78 N 0.45 1.15 0.11 1.41 2.07 -0.99 0.02 116.25 120.47 3bde h VAL 78 Ca 0.22 -0.45 -0.01 0.00 0.82 0.00 0.00 66.70 67.28 3bde h VAL 78 Cb 0.15 1.16 0.00 0.00 -1.52 0.00 0.00 31.29 31.08 3bde h VAL 78 CO -0.17 0.14 -0.05 -0.09 0.02 0.00 0.00 177.57 177.42 3bde h ARG 79 N 0.10 -0.14 0.00 1.57 2.43 -1.14 0.30 114.38 117.50 3bde h ARG 79 Ca 0.05 0.01 -0.09 0.00 -0.81 0.00 0.00 59.98 59.14 3bde h ARG 79 Cb 0.16 0.03 -0.02 0.00 -0.42 0.00 0.00 29.97 29.73 3bde h ARG 79 CO -0.00 -0.08 -1.29 -0.25 -1.51 0.00 0.00 179.97 176.83 3bde n ASP 80 N -5.15 0.80 0.01 -3.80 8.00 0.41 -4.36 116.55 112.46 3bde n ASP 80 Ca -0.08 0.33 0.00 0.00 0.71 0.00 0.00 54.79 55.75 3bde n ASP 80 Cb 0.09 0.39 0.00 0.00 -0.02 0.00 0.00 41.12 41.58 3bde n ASP 80 CO 0.00 0.00 0.00 0.54 -0.39 0.00 0.00 177.20 177.35 3bde n ARG 81 N -2.77 0.00 0.45 -1.24 5.12 -0.15 -4.67 116.66 113.40 3bde n ARG 81 Ca -0.06 0.00 -0.18 0.00 -1.93 0.00 0.00 57.85 55.68 3bde n ARG 81 Cb 0.71 -0.45 -0.08 0.00 -1.16 0.00 0.00 32.46 31.47 3bde n ARG 81 CO 0.00 0.00 0.00 2.35 -1.93 0.00 0.00 177.63 178.05 3bde h TRP 82 N 0.00 -1.07 -0.00 -1.55 2.91 -1.10 -1.92 115.95 113.22 3bde h TRP 82 Ca 0.00 -0.03 0.02 0.00 1.13 0.00 0.00 58.89 60.01 3bde h TRP 82 Cb 0.76 0.35 -0.02 0.00 -0.51 0.00 0.00 29.16 29.75 3bde h TRP 82 CO 0.00 -0.67 -0.10 0.28 -1.03 0.00 0.00 178.44 176.93 3bde h VAL 83 N -1.30 0.75 0.00 2.65 2.07 -1.15 -0.61 116.25 118.66 3bde h VAL 83 Ca -0.12 0.00 -0.04 0.00 0.82 0.00 0.00 66.70 67.36 3bde h VAL 83 Cb 0.89 0.75 -0.01 0.00 -1.52 0.00 0.00 31.29 31.40 3bde h VAL 83 CO 0.19 0.00 -0.20 -0.65 0.02 0.00 0.00 177.57 176.93 3bde h PRO 84 N -0.16 0.00 0.00 1.57 0.11 -1.76 -3.36 132.00 128.40 3bde h PRO 84 Ca 0.04 0.00 -0.01 0.00 0.11 0.00 0.00 66.00 66.14 3bde h PRO 84 Cb 0.21 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 31.32 3bde h PRO 84 CO -0.10 0.20 -1.68 0.39 -0.21 0.00 0.00 178.00 176.60 3bde n GLU 85 N -4.15 0.50 -2.92 1.05 1.02 -0.72 -4.96 120.64 110.46 3bde n GLU 85 Ca -0.02 -0.13 -0.41 0.00 -0.02 0.00 0.00 57.16 56.58 3bde n GLU 85 Cb 0.27 -1.35 -0.04 0.00 -0.02 0.00 0.00 31.44 30.30 3bde n GLU 85 CO 0.00 0.00 0.00 0.08 1.18 0.00 0.00 177.13 178.39 3bde s VAL 86 N -3.00 4.92 -0.05 2.62 1.01 -0.26 -0.59 120.40 125.05 3bde s VAL 86 Ca -0.05 1.60 -0.25 0.00 0.00 0.00 0.00 61.98 63.28 3bde s VAL 86 Cb 0.09 -4.12 -0.23 0.00 0.00 0.00 0.00 36.38 32.12 3bde s VAL 86 CO 0.61 0.08 1.05 -0.08 0.00 0.00 0.00 175.10 176.76 3bde h GLU 87 N 7.21 0.13 -3.07 2.72 4.57 -0.77 -3.45 114.58 121.92 3bde h GLU 87 Ca -0.32 -0.13 -0.03 0.00 -1.18 0.00 0.00 59.36 57.70 3bde h GLU 87 Cb 1.15 0.03 -0.12 0.00 -0.16 0.00 0.00 28.75 29.65 3bde h GLU 87 CO 0.81 0.85 0.14 -1.59 -1.18 0.00 0.00 179.01 178.05 3bde s LYS 88 N -3.26 1.22 0.11 1.92 -2.85 -1.09 -5.02 119.74 110.78 3bde s LYS 88 Ca -0.16 -0.51 -0.25 0.00 -1.00 0.00 0.00 55.97 54.04 3bde s LYS 88 Cb 0.01 0.56 0.07 0.00 -2.06 0.00 0.00 37.83 36.41 3bde s LYS 88 CO 0.72 -0.52 0.83 -0.59 0.10 0.00 0.00 175.35 175.90 3bde s PHE 89 N -3.71 -0.30 -0.03 1.78 -0.71 -1.26 -1.46 117.98 112.28 3bde s PHE 89 Ca 0.01 0.06 0.02 0.00 -1.04 0.00 0.00 56.93 55.98 3bde s PHE 89 Cb -0.00 0.60 0.01 0.00 -1.21 0.00 0.00 43.02 42.41 3bde s PHE 89 CO -0.12 -0.78 -0.08 -0.51 -1.34 0.00 0.00 175.22 172.39 3bde s LEU 90 N -2.73 1.64 -0.18 -1.99 1.43 0.05 -4.99 118.68 111.92 3bde s LEU 90 Ca 0.07 -0.18 -0.11 0.00 -1.03 0.00 0.00 54.13 52.88 3bde s LEU 90 Cb -0.02 -0.54 -0.05 0.00 0.03 0.00 0.00 46.19 45.62 3bde s LEU 90 CO -0.04 0.03 0.19 -1.61 0.23 0.00 0.00 176.35 175.14 3bde s GLU 91 N 0.45 4.13 -0.16 1.70 2.02 -1.26 -1.11 118.70 124.48 3bde s GLU 91 Ca -0.07 -0.10 -0.03 0.00 0.02 0.00 0.00 54.97 54.79 3bde s GLU 91 Cb -0.11 -3.39 0.05 0.00 0.10 0.00 0.00 34.13 30.78 3bde s GLU 91 CO 0.01 0.34 0.03 0.42 0.02 0.00 0.00 175.26 176.07 3bde s ILE 92 N 0.23 0.43 -0.04 -1.63 1.01 -0.45 -5.00 121.20 115.74 3bde s ILE 92 Ca 0.12 -0.32 0.04 0.00 0.00 0.00 0.00 60.65 60.49 3bde s ILE 92 Cb -0.12 -0.84 -0.03 0.00 0.01 0.00 0.00 42.46 41.48 3bde s ILE 92 CO 0.01 -0.07 -0.16 -1.81 0.00 0.00 0.00 174.94 172.90 3bde s ASP 93 N 1.92 3.88 0.07 3.58 1.01 -1.26 -1.77 116.67 124.09 3bde s ASP 93 Ca 0.01 -0.24 0.05 0.00 0.71 0.00 0.00 52.55 53.08 3bde s ASP 93 Cb -0.16 -0.77 -0.03 0.00 1.01 0.00 0.00 42.92 42.98 3bde s ASP 93 CO -0.07 0.34 -0.15 -0.31 0.21 0.00 0.00 175.17 175.19 3bde s TYR 94 N -0.72 1.26 0.18 4.23 2.02 0.01 -4.99 117.35 119.34 3bde s TYR 94 Ca 0.11 -0.44 0.08 0.00 -0.37 0.00 0.00 57.07 56.45 3bde s TYR 94 Cb -0.10 -0.71 -0.04 0.00 -0.40 0.00 0.00 41.96 40.70 3bde s TYR 94 CO 0.00 0.06 -0.16 0.14 -1.57 0.00 0.00 175.55 174.03 3bde s VAL 95 N -1.19 1.74 0.35 0.71 -7.23 -1.26 -0.67 120.40 112.85 3bde s VAL 95 Ca -0.01 -2.04 -0.28 0.00 -1.81 0.00 0.00 61.98 57.84 3bde s VAL 95 Cb -0.10 -1.91 -0.12 0.00 0.56 0.00 0.00 36.38 34.82 3bde s VAL 95 CO 0.02 -0.46 1.38 -2.65 -0.31 0.00 0.00 175.10 173.09 3bde n PRO 96 N -0.00 2.36 -1.93 4.82 -0.02 -1.26 -4.93 135.00 134.04 3bde n PRO 96 Ca -0.11 0.83 -0.40 0.00 -2.02 0.00 0.00 63.50 61.80 3bde n PRO 96 Cb 0.59 -2.48 -0.00 0.00 -0.02 0.00 0.00 33.50 31.59 3bde n PRO 96 CO 0.00 0.00 0.00 -1.17 1.98 0.00 0.00 175.50 176.31 3bde s LEU 97 N -1.37 4.27 0.00 2.45 2.96 -1.26 -5.20 118.68 120.53 3bde s LEU 97 Ca 0.55 2.85 0.00 0.00 -0.22 0.00 0.00 54.13 57.31 3bde s LEU 97 Cb -0.53 -3.78 0.00 0.00 0.50 0.00 0.00 46.19 42.37 3bde s LEU 97 CO 0.62 -0.87 0.00 0.61 -1.32 0.00 0.00 176.35 175.39