#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3bde n GLY 0 N 0.00 1.10 3.55 1.69 0.00 -1.26 -4.99 105.19 105.28 3bde n GLY 0 Ca 0.00 -0.83 -0.00 0.00 0.00 0.00 0.00 46.02 45.18 3bde n GLY 0 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3bde s ILE 2 N 0.00 -0.15 -0.41 -0.61 1.01 -0.41 -4.03 121.20 116.59 3bde s ILE 2 Ca 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 60.65 60.50 3bde s ILE 2 Cb 0.00 -1.00 0.02 0.00 0.01 0.00 0.00 42.46 41.49 3bde s ILE 2 CO 0.00 0.00 0.30 -0.60 0.00 0.00 0.00 174.94 174.64 3bde s ARG 3 N 1.67 2.97 -0.23 2.79 3.52 0.61 -0.78 118.95 129.51 3bde s ARG 3 Ca -0.07 -1.02 -0.15 0.00 -0.13 0.00 0.00 55.73 54.36 3bde s ARG 3 Cb -0.04 -3.98 -0.04 0.00 -1.56 0.00 0.00 34.95 29.33 3bde s ARG 3 CO -0.15 -0.76 0.36 -1.58 -0.81 0.00 0.00 175.30 172.36 3bde s HIS 4 N 1.69 3.33 0.07 5.12 5.65 -1.26 -0.45 115.29 129.44 3bde s HIS 4 Ca 0.05 0.51 0.04 0.00 0.25 0.00 0.00 55.06 55.91 3bde s HIS 4 Cb -0.19 -2.51 -0.03 0.00 -1.18 0.00 0.00 32.58 28.67 3bde s HIS 4 CO 0.10 -0.06 -0.12 0.95 -0.65 0.00 0.00 174.74 174.96 3bde s THR 5 N 1.50 0.97 -0.03 0.89 -4.23 -0.58 -4.29 115.64 109.88 3bde s THR 5 Ca 0.16 -1.37 0.00 0.00 -1.18 0.00 0.00 61.69 59.31 3bde s THR 5 Cb -0.15 -1.08 0.03 0.00 1.34 0.00 0.00 72.50 72.64 3bde s THR 5 CO 0.08 -0.35 0.00 -0.69 -0.54 0.00 0.00 174.62 173.12 3bde s VAL 6 N -1.64 0.15 -0.12 2.29 1.01 -0.15 -1.06 120.40 120.89 3bde s VAL 6 Ca -0.01 0.08 -0.04 0.00 0.00 0.00 0.00 61.98 62.02 3bde s VAL 6 Cb -0.08 -0.25 -0.03 0.00 0.00 0.00 0.00 36.38 36.02 3bde s VAL 6 CO 0.01 0.13 0.01 0.68 0.00 0.00 0.00 175.10 175.94 3bde s VAL 7 N 0.94 4.41 0.23 2.92 -7.23 -0.29 -0.74 120.40 120.64 3bde s VAL 7 Ca -0.09 -0.20 -0.19 0.00 -1.81 0.00 0.00 61.98 59.70 3bde s VAL 7 Cb -0.13 -2.90 0.02 0.00 0.56 0.00 0.00 36.38 33.94 3bde s VAL 7 CO -0.02 0.56 0.59 0.72 -0.31 0.00 0.00 175.10 176.64 3bde s PHE 8 N -0.43 -0.11 -0.02 2.82 -0.71 0.78 -1.21 117.98 119.09 3bde s PHE 8 Ca 0.08 -0.26 0.03 0.00 -1.04 0.00 0.00 56.93 55.74 3bde s PHE 8 Cb -0.12 0.48 -0.00 0.00 -1.21 0.00 0.00 43.02 42.17 3bde s PHE 8 CO 0.02 -1.03 -0.11 0.99 -1.34 0.00 0.00 175.22 173.75 3bde s THR 9 N -3.90 0.95 0.36 -4.49 2.01 -0.60 -1.05 115.64 108.92 3bde s THR 9 Ca 0.11 -0.47 0.01 0.00 0.31 0.00 0.00 61.69 61.65 3bde s THR 9 Cb -0.03 -0.82 -0.03 0.00 0.01 0.00 0.00 72.50 71.64 3bde s THR 9 CO 0.01 0.28 0.55 -0.76 -0.69 0.00 0.00 174.62 174.01 3bde s LEU 10 N 0.00 3.97 0.46 4.42 1.43 -1.26 -0.47 118.68 127.22 3bde s LEU 10 Ca -0.01 0.34 0.29 0.00 -1.03 0.00 0.00 54.13 53.72 3bde s LEU 10 Cb -0.08 -3.20 1.02 0.00 0.03 0.00 0.00 46.19 43.96 3bde s LEU 10 CO 0.00 -0.36 1.84 0.11 0.23 0.00 0.00 176.35 178.17 3bde h LYS 11 N 0.73 0.00 -7.17 1.70 1.57 -1.35 -3.41 116.57 108.64 3bde h LYS 11 Ca -0.49 0.00 -0.49 0.00 -1.87 0.00 0.00 60.65 57.80 3bde h LYS 11 Cb 1.23 0.00 0.06 0.00 0.08 0.00 0.00 32.23 33.60 3bde h LYS 11 CO 0.60 0.00 0.38 -1.01 -0.57 0.00 0.00 179.45 178.85 3bde s HIS 12 N -3.46 2.93 0.45 -1.35 3.76 -1.26 -5.01 115.29 111.35 3bde s HIS 12 Ca 0.04 1.53 -0.24 0.00 -0.15 0.00 0.00 55.06 56.23 3bde s HIS 12 Cb 0.08 -3.05 -0.07 0.00 1.11 0.00 0.00 32.58 30.65 3bde s HIS 12 CO 0.56 -1.17 1.27 0.00 -0.85 0.00 0.00 174.74 174.55 3bde s ALA 13 N -2.33 3.08 0.35 -1.40 0.00 -1.26 -4.95 121.76 115.25 3bde s ALA 13 Ca 0.65 1.17 -0.28 0.00 0.00 0.00 0.00 51.96 53.49 3bde s ALA 13 Cb -0.17 -3.47 -0.12 0.00 0.00 0.00 0.00 23.12 19.36 3bde s ALA 13 CO 0.34 -0.89 1.42 0.43 0.00 0.00 0.00 175.76 177.07 3bde n SER 14 N -0.30 3.38 -0.31 0.00 7.64 -1.26 -2.57 113.62 120.20 3bde n SER 14 Ca 0.06 1.21 -0.04 0.00 1.01 0.00 0.00 58.87 61.11 3bde n SER 14 Cb 0.45 -1.56 -0.02 0.00 -1.01 0.00 0.00 64.21 62.07 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 0.64 0.00 -1.86 1.43 8.25 -1.26 -4.99 115.22 117.43 3bde n HIS 15 Ca 0.04 0.00 -0.29 0.00 -0.26 0.00 0.00 57.72 57.21 3bde n HIS 15 Cb 0.37 -1.80 0.09 0.00 1.12 0.00 0.00 29.99 29.77 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 -2.22 4.51 0.20 0.41 1.04 -1.06 -4.93 113.70 111.64 3bde s SER 16 Ca 0.00 0.84 0.04 0.00 0.48 0.00 0.00 55.95 57.31 3bde s SER 16 Cb 0.00 -1.38 0.10 0.00 0.10 0.00 0.00 66.02 64.85 3bde s SER 16 CO 0.00 -1.91 1.45 -0.07 0.98 0.00 0.00 173.24 173.69 3bde h LEU 17 N -1.06 0.22 -0.72 2.42 -0.00 -1.94 -2.11 115.31 112.12 3bde h LEU 17 Ca -0.46 -0.16 -0.01 0.00 -0.00 0.00 0.00 57.88 57.25 3bde h LEU 17 Cb 1.32 -0.07 -0.03 0.00 -0.00 0.00 0.00 40.66 41.88 3bde h LEU 17 CO 0.65 0.90 0.39 -0.33 -0.00 0.00 0.00 178.44 180.06 3bde h GLU 18 N 0.11 1.00 0.18 1.13 3.07 -1.94 0.87 114.58 119.01 3bde h GLU 18 Ca -0.03 -0.12 -0.01 0.00 -0.50 0.00 0.00 59.36 58.71 3bde h GLU 18 Cb 1.35 -0.20 0.00 0.00 -0.84 0.00 0.00 28.75 29.07 3bde h GLU 18 CO 0.12 0.75 -0.09 1.49 -1.40 0.00 0.00 179.01 179.87 3bde h GLU 19 N 0.99 -0.24 -0.45 2.33 4.81 -1.79 -1.98 114.58 118.25 3bde h GLU 19 Ca 0.25 0.02 0.07 0.00 -0.13 0.00 0.00 59.36 59.57 3bde h GLU 19 Cb 0.04 0.05 -0.06 0.00 0.63 0.00 0.00 28.75 29.41 3bde h GLU 19 CO -0.04 -0.04 0.08 0.87 -0.73 0.00 0.00 179.01 179.15 3bde h LYS 20 N -0.39 0.20 -0.89 1.92 1.57 -1.18 -2.32 116.57 115.48 3bde h LYS 20 Ca -0.03 -0.01 -0.02 0.00 -1.87 0.00 0.00 60.65 58.72 3bde h LYS 20 Cb 0.31 -0.05 -0.04 0.00 0.08 0.00 0.00 32.23 32.53 3bde h LYS 20 CO 0.04 0.14 0.48 -0.09 -0.57 0.00 0.00 179.45 179.44 3bde h ARG 21 N 0.21 1.25 -0.17 3.15 2.43 -0.79 0.07 114.38 120.53 3bde h ARG 21 Ca 0.22 -0.16 -0.00 0.00 -0.81 0.00 0.00 59.98 59.23 3bde h ARG 21 Cb 0.29 -0.24 -0.01 0.00 -0.42 0.00 0.00 29.97 29.59 3bde h ARG 21 CO -0.30 0.93 0.10 0.35 -1.51 0.00 0.00 179.97 179.53 3bde h PHE 22 N 1.25 0.23 -0.23 2.20 3.04 -0.96 -0.47 116.94 121.99 3bde h PHE 22 Ca 0.31 -0.00 -0.02 0.00 3.98 0.00 0.00 57.97 62.24 3bde h PHE 22 Cb 0.05 -0.07 -0.01 0.00 2.56 0.00 0.00 35.95 38.48 3bde h PHE 22 CO 0.01 0.21 0.06 -0.07 -2.02 0.00 0.00 178.31 176.50 3bde h LEU 23 N 0.18 0.35 -0.21 0.59 3.38 -1.12 -0.12 115.31 118.37 3bde h LEU 23 Ca 0.06 -0.23 -0.01 0.00 0.09 0.00 0.00 57.88 57.80 3bde h LEU 23 Cb 0.05 -0.09 -0.01 0.00 0.09 0.00 0.00 40.66 40.70 3bde h LEU 23 CO -0.01 0.49 0.10 0.58 0.09 0.00 0.00 178.44 179.69 3bde h VAL 24 N 0.20 1.13 -0.44 1.22 2.07 -0.97 -1.87 116.25 117.59 3bde h VAL 24 Ca 0.07 -0.36 -0.14 0.00 0.82 0.00 0.00 66.70 67.10 3bde h VAL 24 Cb 0.27 0.99 -0.01 0.00 -1.52 0.00 0.00 31.29 31.02 3bde h VAL 24 CO 0.00 0.12 -0.28 0.44 0.02 0.00 0.00 177.57 177.87 3bde h ASP 25 N 0.21 1.01 -0.38 0.57 3.32 -1.05 -2.48 116.42 117.61 3bde h ASP 25 Ca 0.07 -0.42 0.03 0.00 0.02 0.00 0.00 57.03 56.72 3bde h ASP 25 Cb 0.10 -0.28 -0.03 0.00 0.22 0.00 0.00 39.33 39.34 3bde h ASP 25 CO -0.01 1.22 0.19 0.00 -1.72 0.00 0.00 179.24 178.91 3bde h ALA 26 N 0.82 0.47 -0.10 3.45 0.00 -0.93 -1.30 119.26 121.67 3bde h ALA 26 Ca 0.09 0.01 0.02 0.00 0.00 0.00 0.00 54.91 55.04 3bde h ALA 26 Cb 0.87 -0.06 -0.02 0.00 0.00 0.00 0.00 17.79 18.58 3bde h ALA 26 CO 0.08 -0.18 -0.05 -0.22 0.00 0.00 0.00 179.25 178.88 3bde h LYS 27 N 0.39 -0.04 -0.37 0.00 3.64 -1.25 0.06 116.57 119.00 3bde h LYS 27 Ca 0.16 0.00 0.01 0.00 -1.27 0.00 0.00 60.65 59.55 3bde h LYS 27 Cb 0.07 0.01 -0.02 0.00 -0.41 0.00 0.00 32.23 31.88 3bde h LYS 27 CO -0.11 -0.03 0.23 -0.22 -2.27 0.00 0.00 179.45 177.06 3bde h LYS 28 N -0.04 0.46 0.19 1.90 3.64 -1.22 -2.09 116.57 119.42 3bde h LYS 28 Ca 0.06 -0.03 -0.01 0.00 -1.27 0.00 0.00 60.65 59.40 3bde h LYS 28 Cb 0.12 -0.10 0.00 0.00 -0.41 0.00 0.00 32.23 31.84 3bde h LYS 28 CO -0.13 0.31 -0.09 0.82 -2.27 0.00 0.00 179.45 178.09 3bde h ILE 29 N 0.48 0.89 -0.12 2.00 2.04 -1.16 -3.29 117.51 118.34 3bde h ILE 29 Ca 0.14 -0.93 -0.21 0.00 1.00 0.00 0.00 64.86 64.85 3bde h ILE 29 Cb -0.04 1.40 0.00 0.00 -0.74 0.00 0.00 36.82 37.44 3bde h ILE 29 CO -0.04 0.19 -0.77 -0.07 0.00 0.00 0.00 178.15 177.47 3bde h LEU 30 N -0.76 0.78 -1.37 1.44 3.38 -1.04 -3.17 115.31 114.58 3bde h LEU 30 Ca -0.03 -0.51 0.00 0.00 0.09 0.00 0.00 57.88 57.43 3bde h LEU 30 Cb 0.51 -0.23 0.00 0.00 0.09 0.00 0.00 40.66 41.03 3bde h LEU 30 CO 0.04 1.29 0.00 0.77 0.09 0.00 0.00 178.44 180.63 3bde h SER 31 N 0.44 0.00 1.10 -0.43 4.64 -1.53 -2.85 113.55 114.92 3bde h SER 31 Ca -0.05 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.27 3bde h SER 31 Cb 1.38 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.47 3bde h SER 31 CO 0.15 0.00 -0.15 0.00 -0.87 0.00 0.00 176.83 175.95 3bde n ALA 32 N -2.03 2.54 -2.33 5.18 0.00 -1.20 -4.87 120.51 117.80 3bde n ALA 32 Ca 0.01 -0.12 -0.42 0.00 0.00 0.00 0.00 53.44 52.91 3bde n ALA 32 Cb 0.28 -1.38 -0.03 0.00 0.00 0.00 0.00 19.45 18.32 3bde n ALA 32 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.50 177.92 3bde s ILE 33 N -3.06 4.00 0.31 0.00 1.01 -1.08 -4.97 121.20 117.41 3bde s ILE 33 Ca 0.11 1.50 -0.29 0.00 0.00 0.00 0.00 60.65 61.97 3bde s ILE 33 Cb 0.15 -3.96 -0.12 0.00 0.01 0.00 0.00 42.46 38.55 3bde s ILE 33 CO 0.60 0.15 1.51 -1.14 0.00 0.00 0.00 174.94 176.07 3bde n ARG 34 N 3.50 2.55 0.00 2.79 0.63 -1.26 -2.22 116.66 122.65 3bde n ARG 34 Ca 0.07 0.90 0.00 0.00 -0.92 0.00 0.00 57.85 57.90 3bde n ARG 34 Cb 0.46 -2.64 0.00 0.00 0.45 0.00 0.00 32.46 30.74 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 1.61 3.34 3.68 5.14 0.00 -1.26 -4.69 105.19 113.02 3bde n GLY 35 Ca 0.07 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.66 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 -2.45 4.10 0.07 1.61 1.01 -0.94 -4.55 120.40 119.25 3bde s VAL 36 Ca 0.00 1.43 0.06 0.00 0.00 0.00 0.00 61.98 63.47 3bde s VAL 36 Cb 0.00 -3.92 -0.03 0.00 0.00 0.00 0.00 36.38 32.43 3bde s VAL 36 CO 0.00 -0.03 -0.17 0.42 0.00 0.00 0.00 175.10 175.32 3bde s THR 37 N 2.53 1.38 -1.45 3.92 -4.23 -0.70 -4.85 115.64 112.23 3bde s THR 37 Ca 0.58 -1.29 -0.07 0.00 -1.18 0.00 0.00 61.69 59.73 3bde s THR 37 Cb -0.26 -1.26 0.05 0.00 1.34 0.00 0.00 72.50 72.37 3bde s THR 37 CO 0.22 -0.06 0.78 1.41 -0.54 0.00 0.00 174.62 176.43 3bde n HIS 38 N 1.45 -2.02 -1.97 3.99 8.25 -1.26 -0.83 115.22 122.82 3bde n HIS 38 Ca -0.19 0.85 -0.42 0.00 -0.26 0.00 0.00 57.72 57.69 3bde n HIS 38 Cb 0.54 -3.99 -0.03 0.00 1.12 0.00 0.00 29.99 27.63 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 -3.53 2.25 -0.03 4.41 2.19 -1.26 -4.47 117.98 117.54 3bde s PHE 39 Ca 0.34 0.29 0.04 0.00 0.33 0.00 0.00 56.93 57.93 3bde s PHE 39 Cb -0.17 -3.93 -0.00 0.00 -1.31 0.00 0.00 43.02 37.61 3bde s PHE 39 CO 0.84 -3.80 -0.14 -1.21 1.83 0.00 0.00 175.22 172.74 3bde s GLU 40 N 3.21 1.44 -0.14 10.12 2.02 0.54 -5.00 118.70 130.88 3bde s GLU 40 Ca 0.73 -0.50 -0.06 0.00 0.02 0.00 0.00 54.97 55.16 3bde s GLU 40 Cb -0.37 -1.29 -0.04 0.00 0.10 0.00 0.00 34.13 32.53 3bde s GLU 40 CO 0.31 0.22 0.06 -0.65 0.02 0.00 0.00 175.26 175.22 3bde s GLN 41 N 0.03 3.54 0.09 1.61 -0.21 -1.26 -1.52 119.66 121.94 3bde s GLN 41 Ca -0.02 -0.30 0.04 0.00 0.02 0.00 0.00 55.36 55.09 3bde s GLN 41 Cb -0.10 -3.08 -0.03 0.00 1.00 0.00 0.00 33.01 30.80 3bde s GLN 41 CO 0.01 0.54 -0.11 -0.51 -2.12 0.00 0.00 175.29 173.10 3bde s LEU 42 N -0.37 2.37 -0.17 2.90 1.43 0.15 -5.00 118.68 119.99 3bde s LEU 42 Ca 0.09 -0.76 -0.07 0.00 -1.03 0.00 0.00 54.13 52.35 3bde s LEU 42 Cb -0.12 -0.34 -0.04 0.00 0.03 0.00 0.00 46.19 45.72 3bde s LEU 42 CO 0.02 -0.22 0.08 -0.60 0.23 0.00 0.00 176.35 175.85 3bde s ARG 43 N -2.54 3.89 -0.18 1.70 3.52 -1.26 -1.05 118.95 123.03 3bde s ARG 43 Ca 0.03 -0.31 -0.21 0.00 -0.13 0.00 0.00 55.73 55.12 3bde s ARG 43 Cb -0.05 -3.21 -0.03 0.00 -1.56 0.00 0.00 34.95 30.10 3bde s ARG 43 CO 0.01 0.36 0.63 -1.14 -0.81 0.00 0.00 175.30 174.34 3bde s GLN 44 N 0.13 4.25 0.00 5.12 -0.44 0.20 -4.86 119.66 124.07 3bde s GLN 44 Ca 0.06 0.64 0.07 0.00 -2.50 0.00 0.00 55.36 53.62 3bde s GLN 44 Cb -0.12 -3.55 -0.02 0.00 -1.64 0.00 0.00 33.01 27.68 3bde s GLN 44 CO 0.00 -0.17 0.45 0.44 0.50 0.00 0.00 175.29 176.51 3bde n ILE 45 N 4.50 0.00 -2.28 -2.34 -5.35 -1.26 -4.69 119.36 107.94 3bde n ILE 45 Ca -0.02 -0.41 -0.42 0.00 -0.27 0.00 0.00 62.75 61.64 3bde n ILE 45 Cb 0.50 1.06 -0.03 0.00 -1.74 0.00 0.00 39.64 39.43 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 -1.23 6.93 0.40 7.28 0.15 -1.26 -4.93 113.70 121.04 3bde s SER 46 Ca 0.05 2.15 0.27 0.00 0.70 0.00 0.00 55.95 59.13 3bde s SER 46 Cb 0.05 -2.58 0.91 0.00 -1.71 0.00 0.00 66.02 62.70 3bde s SER 46 CO 0.20 -0.60 1.79 1.55 1.20 0.00 0.00 173.24 177.38 3bde h PRO 47 N 7.03 0.00 -0.67 5.44 0.13 -1.98 -3.32 132.00 138.63 3bde h PRO 47 Ca -0.41 0.00 -0.08 0.00 -0.87 0.00 0.00 66.00 64.64 3bde h PRO 47 Cb 1.20 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 32.31 3bde h PRO 47 CO 0.85 0.00 0.09 0.87 -0.23 0.00 0.00 178.00 179.59 3bde h LYS 48 N 0.00 1.12 -5.80 0.86 6.56 -2.01 -3.43 116.57 113.86 3bde h LYS 48 Ca 0.00 -0.31 -0.67 0.00 -1.06 0.00 0.00 60.65 58.61 3bde h LYS 48 Cb 0.66 -0.13 -0.11 0.00 -0.57 0.00 0.00 32.23 32.09 3bde h LYS 48 CO 0.00 1.03 -0.55 -1.50 -2.06 0.00 0.00 179.45 176.37 3bde s ILE 49 N -5.18 4.95 -1.10 1.86 2.07 -1.25 -5.05 121.20 117.49 3bde s ILE 49 Ca -0.12 -0.01 -0.03 0.00 -1.41 0.00 0.00 60.65 59.08 3bde s ILE 49 Cb 0.14 -3.13 0.28 0.00 0.13 0.00 0.00 42.46 39.88 3bde s ILE 49 CO 0.85 0.61 1.85 -0.67 -1.91 0.00 0.00 174.94 175.67 3bde n ASP 50 N 2.03 7.14 -4.11 4.50 2.03 -1.26 -4.85 116.55 122.04 3bde n ASP 50 Ca -0.19 -3.50 -0.23 0.00 0.52 0.00 0.00 54.79 51.39 3bde n ASP 50 Cb 0.54 -1.24 -0.15 0.00 -0.72 0.00 0.00 41.12 39.55 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 -3.19 1.32 -0.13 -0.67 2.02 -1.26 -4.82 117.35 110.62 3bde s TYR 51 Ca 0.40 -0.27 0.16 0.00 -0.37 0.00 0.00 57.07 56.99 3bde s TYR 51 Cb 0.15 -0.86 -0.24 0.00 -0.40 0.00 0.00 41.96 40.61 3bde s TYR 51 CO -0.06 -0.05 0.38 0.72 -1.57 0.00 0.00 175.55 174.97 3bde n HIS 52 N 2.82 0.45 -4.17 2.71 8.25 -0.68 -4.62 115.22 119.99 3bde n HIS 52 Ca -0.15 0.16 -0.10 0.00 -0.26 0.00 0.00 57.72 57.37 3bde n HIS 52 Cb 0.55 -1.05 -0.10 0.00 1.12 0.00 0.00 29.99 30.51 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 -2.63 0.94 0.02 4.41 0.08 -0.22 -0.63 117.98 119.96 3bde s PHE 53 Ca -0.07 -1.23 -0.06 0.00 0.12 0.00 0.00 56.93 55.69 3bde s PHE 53 Cb 0.07 -0.51 -0.01 0.00 -0.57 0.00 0.00 43.02 42.00 3bde s PHE 53 CO 0.83 -0.50 0.10 0.20 -0.10 0.00 0.00 175.22 175.75 3bde s GLY 54 N -3.08 0.13 -0.04 4.36 0.00 -0.22 -0.16 107.32 108.33 3bde s GLY 54 Ca 0.26 -0.40 0.07 0.00 0.00 0.00 0.00 44.72 44.65 3bde s GLY 54 CO 0.03 -0.54 -0.25 -1.36 0.00 0.00 0.00 173.10 170.99 3bde s PHE 55 N -2.07 2.40 0.16 1.90 0.08 0.09 -0.67 117.98 119.87 3bde s PHE 55 Ca -0.10 -0.50 0.04 0.00 0.12 0.00 0.00 56.93 56.50 3bde s PHE 55 Cb -0.04 -1.54 -0.05 0.00 -0.57 0.00 0.00 43.02 40.82 3bde s PHE 55 CO -0.02 -0.08 -0.09 0.45 -0.10 0.00 0.00 175.22 175.39 3bde s SER 56 N -0.48 1.84 -0.07 1.36 0.15 -0.58 -0.98 113.70 114.95 3bde s SER 56 Ca 0.06 -1.05 -0.11 0.00 0.70 0.00 0.00 55.95 55.55 3bde s SER 56 Cb -0.11 -0.01 0.02 0.00 -1.71 0.00 0.00 66.02 64.21 3bde s SER 56 CO 0.01 -0.35 0.27 -1.61 1.20 0.00 0.00 173.24 172.76 3bde s GLU 58 N -3.76 0.44 0.04 5.44 2.02 -0.01 -0.34 118.70 122.53 3bde s GLU 58 Ca 0.19 0.14 0.08 0.00 0.02 0.00 0.00 54.97 55.40 3bde s GLU 58 Cb 0.03 0.20 -0.03 0.00 0.10 0.00 0.00 34.13 34.44 3bde s GLU 58 CO 0.02 -0.09 -0.24 -0.06 0.02 0.00 0.00 175.26 174.92 3bde s PHE 59 N -0.45 2.09 0.35 1.61 0.08 0.04 -1.73 117.98 119.98 3bde s PHE 59 Ca -0.06 -0.39 0.03 0.00 0.12 0.00 0.00 56.93 56.63 3bde s PHE 59 Cb -0.04 -1.26 0.66 0.00 -0.57 0.00 0.00 43.02 41.82 3bde s PHE 59 CO 0.02 0.09 1.99 0.00 -0.10 0.00 0.00 175.22 177.22 3bde h ALA 60 N 4.93 1.59 -2.83 5.36 0.00 -1.87 -1.08 119.26 125.35 3bde h ALA 60 Ca -0.44 -0.04 0.05 0.00 0.00 0.00 0.00 54.91 54.49 3bde h ALA 60 Cb 1.15 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 18.68 3bde h ALA 60 CO 0.44 0.35 0.36 0.16 0.00 0.00 0.00 179.25 180.56 3bde s ASP 61 N -6.39 -0.05 0.34 0.00 1.47 -1.26 -4.55 116.67 106.23 3bde s ASP 61 Ca -0.10 -0.89 0.02 0.00 1.18 0.00 0.00 52.55 52.76 3bde s ASP 61 Cb 0.18 0.72 0.61 0.00 -0.34 0.00 0.00 42.92 44.09 3bde s ASP 61 CO 0.77 -1.41 2.00 -0.61 0.68 0.00 0.00 175.17 176.60 3bde h GLN 62 N 2.00 0.85 -0.35 2.11 5.75 -1.91 -2.52 115.11 121.04 3bde h GLN 62 Ca -0.28 -0.06 0.06 0.00 -0.15 0.00 0.00 58.65 58.21 3bde h GLN 62 Cb 1.24 -0.19 -0.05 0.00 1.07 0.00 0.00 27.48 29.55 3bde h GLN 62 CO 0.35 0.58 0.04 0.00 -2.65 0.00 0.00 178.83 177.15 3bde h ALA 63 N 1.58 0.35 -0.69 3.38 0.00 -1.97 0.23 119.26 122.14 3bde h ALA 63 Ca 0.23 0.08 -0.02 0.00 0.00 0.00 0.00 54.91 55.21 3bde h ALA 63 Cb -0.08 0.12 -0.03 0.00 0.00 0.00 0.00 17.79 17.80 3bde h ALA 63 CO -0.05 -0.36 0.36 0.00 0.00 0.00 0.00 179.25 179.21 3bde h ALA 64 N 1.28 1.34 -0.01 0.00 0.00 -1.89 -1.16 119.26 118.82 3bde h ALA 64 Ca 0.17 -0.12 -0.00 0.00 0.00 0.00 0.00 54.91 54.96 3bde h ALA 64 Cb 0.21 -0.28 -0.00 0.00 0.00 0.00 0.00 17.79 17.72 3bde h ALA 64 CO -0.24 0.53 0.00 -0.92 0.00 0.00 0.00 179.25 178.62 3bde h TYR 65 N 0.97 0.01 -0.86 0.00 3.20 -0.95 -1.27 116.97 118.07 3bde h TYR 65 Ca 0.24 -0.00 0.01 0.00 3.14 0.00 0.00 58.73 62.12 3bde h TYR 65 Cb 0.05 -0.00 -0.04 0.00 1.54 0.00 0.00 36.73 38.27 3bde h TYR 65 CO 0.01 0.25 0.57 1.15 -1.64 0.00 0.00 178.16 178.50 3bde h THR 66 N -0.23 1.22 -0.38 1.81 2.02 -0.76 -1.07 112.91 115.52 3bde h THR 66 Ca 0.00 -0.41 -0.07 0.00 0.77 0.00 0.00 66.41 66.70 3bde h THR 66 Cb 0.25 -0.04 -0.02 0.00 -1.74 0.00 0.00 68.15 66.59 3bde h THR 66 CO 0.00 0.22 -0.05 0.03 0.37 0.00 0.00 175.52 176.09 3bde h ARG 67 N 1.17 0.63 0.03 6.66 3.08 -1.11 -1.33 114.38 123.51 3bde h ARG 67 Ca 0.32 -0.17 -0.00 0.00 0.07 0.00 0.00 59.98 60.20 3bde h ARG 67 Cb -0.13 -0.07 0.00 0.00 0.08 0.00 0.00 29.97 29.85 3bde h ARG 67 CO -0.07 0.68 -0.02 -0.92 -1.07 0.00 0.00 179.97 178.58 3bde h TYR 68 N 0.59 -0.04 -0.84 3.04 3.20 -0.84 -2.28 116.97 119.79 3bde h TYR 68 Ca 0.11 -0.00 0.09 0.00 3.14 0.00 0.00 58.73 62.07 3bde h TYR 68 Cb 0.44 0.01 -0.07 0.00 1.54 0.00 0.00 36.73 38.66 3bde h TYR 68 CO 0.02 0.18 0.49 -0.97 -1.64 0.00 0.00 178.16 176.24 3bde h ASN 69 N -0.26 0.72 0.20 -2.11 -1.24 -0.88 -2.31 115.58 109.70 3bde h ASN 69 Ca -0.00 0.04 0.00 0.00 0.71 0.00 0.00 56.30 57.04 3bde h ASN 69 Cb 0.24 -0.10 0.00 0.00 0.73 0.00 0.00 38.32 39.19 3bde h ASN 69 CO 0.01 0.43 -0.12 0.47 -1.29 0.00 0.00 177.43 176.93 3bde n ASP 70 N -4.71 0.86 -4.75 1.15 8.00 -0.53 -4.21 116.55 112.37 3bde n ASP 70 Ca 0.13 -0.94 -0.41 0.00 0.71 0.00 0.00 54.79 54.28 3bde n ASP 70 Cb 0.25 0.02 -0.02 0.00 -0.02 0.00 0.00 41.12 41.35 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 -2.32 2.96 0.34 1.24 2.46 -0.86 -4.81 115.29 114.30 3bde s HIS 71 Ca 0.31 1.10 0.10 0.00 0.47 0.00 0.00 55.06 57.04 3bde s HIS 71 Cb 0.20 -3.83 0.85 0.00 -0.13 0.00 0.00 32.58 29.67 3bde s HIS 71 CO 0.44 -2.60 1.81 -1.35 -2.47 0.00 0.00 174.74 170.58 3bde h PRO 72 N 4.47 0.64 -0.67 2.88 0.11 -1.91 -0.57 132.00 136.95 3bde h PRO 72 Ca -0.47 -0.04 -0.05 0.00 0.11 0.00 0.00 66.00 65.55 3bde h PRO 72 Cb 1.22 -0.14 -0.03 0.00 0.11 0.00 0.00 31.00 32.16 3bde h PRO 72 CO 0.74 0.42 0.21 -0.44 -0.21 0.00 0.00 178.00 178.72 3bde h ASP 73 N 0.66 0.95 -0.10 -2.05 5.19 -1.94 -0.55 116.42 118.58 3bde h ASP 73 Ca 0.53 -0.17 -0.09 0.00 -0.62 0.00 0.00 57.03 56.68 3bde h ASP 73 Cb 0.95 -0.25 0.00 0.00 0.18 0.00 0.00 39.33 40.21 3bde h ASP 73 CO -0.29 0.88 -0.30 -0.74 -3.12 0.00 0.00 179.24 175.67 3bde h HIS 74 N 0.98 0.50 -0.62 4.55 2.76 -1.52 -1.33 115.15 120.47 3bde h HIS 74 Ca 0.22 -0.20 0.09 0.00 -2.20 0.00 0.00 60.37 58.28 3bde h HIS 74 Cb 0.28 -0.09 -0.07 0.00 1.55 0.00 0.00 27.41 29.08 3bde h HIS 74 CO 0.02 0.92 0.24 0.28 -1.30 0.00 0.00 177.93 178.09 3bde h VAL 75 N -0.06 0.78 -0.29 5.26 2.07 -1.06 -0.94 116.25 122.00 3bde h VAL 75 Ca -0.01 -0.15 -0.05 0.00 0.82 0.00 0.00 66.70 67.32 3bde h VAL 75 Cb 0.92 0.32 -0.01 0.00 -1.52 0.00 0.00 31.29 31.00 3bde h VAL 75 CO 0.06 0.08 -0.01 0.00 0.02 0.00 0.00 177.57 177.73 3bde h ALA 76 N 1.42 0.39 -0.63 1.67 0.00 -1.12 -1.93 119.26 119.07 3bde h ALA 76 Ca 0.31 -0.24 0.04 0.00 0.00 0.00 0.00 54.91 55.03 3bde h ALA 76 Cb 0.37 -0.11 -0.05 0.00 0.00 0.00 0.00 17.79 18.01 3bde h ALA 76 CO -0.30 0.15 0.36 0.35 0.00 0.00 0.00 179.25 179.81 3bde h PHE 77 N 0.31 0.68 -0.31 0.00 3.57 -0.89 0.96 116.94 121.26 3bde h PHE 77 Ca 0.08 0.02 -0.04 0.00 3.53 0.00 0.00 57.97 61.56 3bde h PHE 77 Cb 0.44 -0.21 -0.01 0.00 2.79 0.00 0.00 35.95 38.96 3bde h PHE 77 CO 0.04 0.36 0.03 0.28 -2.23 0.00 0.00 178.31 176.78 3bde h VAL 78 N 0.70 1.24 -0.16 1.41 2.07 -1.07 0.28 116.25 120.72 3bde h VAL 78 Ca 0.27 -0.87 -0.02 0.00 0.82 0.00 0.00 66.70 66.90 3bde h VAL 78 Cb 0.10 1.21 -0.01 0.00 -1.52 0.00 0.00 31.29 31.08 3bde h VAL 78 CO -0.14 0.28 0.02 -0.09 0.02 0.00 0.00 177.57 177.66 3bde h ARG 79 N 0.34 0.28 0.00 1.57 2.43 -1.12 -0.59 114.38 117.28 3bde h ARG 79 Ca 0.09 -0.08 -0.11 0.00 -0.81 0.00 0.00 59.98 59.07 3bde h ARG 79 Cb 0.38 -0.03 -0.02 0.00 -0.42 0.00 0.00 29.97 29.89 3bde h ARG 79 CO 0.01 0.47 -1.39 -0.25 -1.51 0.00 0.00 179.97 177.30 3bde n ASP 80 N -4.76 0.74 0.00 -3.80 8.00 0.31 -4.44 116.55 112.60 3bde n ASP 80 Ca -0.05 0.31 0.00 0.00 0.71 0.00 0.00 54.79 55.76 3bde n ASP 80 Cb 0.20 0.46 0.00 0.00 -0.02 0.00 0.00 41.12 41.75 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 -2.76 0.00 0.34 -1.24 5.12 -0.05 -4.72 116.66 113.36 3bde n ARG 81 Ca -0.07 0.00 -0.14 0.00 -1.93 0.00 0.00 57.85 55.71 3bde n ARG 81 Cb 0.74 -0.51 -0.07 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 -0.84 -0.39 -1.55 2.91 -1.11 -2.06 115.95 112.91 3bde h TRP 82 Ca 0.00 -0.02 0.07 0.00 1.13 0.00 0.00 58.89 60.07 3bde h TRP 82 Cb 0.96 0.28 -0.06 0.00 -0.51 0.00 0.00 29.16 29.82 3bde h TRP 82 CO 0.00 -0.52 0.00 0.28 -1.03 0.00 0.00 178.44 177.17 3bde h VAL 83 N -1.21 0.71 0.00 2.65 2.07 -1.33 0.03 116.25 119.17 3bde h VAL 83 Ca -0.09 -0.04 -0.09 0.00 0.82 0.00 0.00 66.70 67.30 3bde h VAL 83 Cb 0.69 0.59 -0.01 0.00 -1.52 0.00 0.00 31.29 31.05 3bde h VAL 83 CO 0.15 0.02 -0.43 -0.65 0.02 0.00 0.00 177.57 176.68 3bde h PRO 84 N 0.10 0.00 0.00 1.57 0.11 -1.78 -3.37 132.00 128.64 3bde h PRO 84 Ca 0.19 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.30 3bde h PRO 84 Cb 0.27 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.38 3bde h PRO 84 CO -0.32 0.43 -1.47 0.39 -0.21 0.00 0.00 178.00 176.82 3bde n GLU 85 N -3.86 0.75 -3.09 1.05 1.02 -0.78 -4.95 120.64 110.78 3bde n GLU 85 Ca -0.01 -0.11 -0.40 0.00 -0.02 0.00 0.00 57.16 56.62 3bde n GLU 85 Cb 0.48 -1.29 -0.05 0.00 -0.02 0.00 0.00 31.44 30.55 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 -2.84 5.03 -0.09 2.62 1.01 -0.04 -0.95 120.40 125.15 3bde s VAL 86 Ca -0.03 1.30 -0.27 0.00 0.00 0.00 0.00 61.98 62.97 3bde s VAL 86 Cb 0.09 -3.99 -0.23 0.00 0.00 0.00 0.00 36.38 32.25 3bde s VAL 86 CO 0.56 0.18 0.99 -0.08 0.00 0.00 0.00 175.10 176.75 3bde h GLU 87 N 7.11 -0.00 -2.83 2.72 4.57 -1.00 -3.45 114.58 121.70 3bde h GLU 87 Ca -0.36 0.00 -0.04 0.00 -1.18 0.00 0.00 59.36 57.79 3bde h GLU 87 Cb 1.16 0.00 -0.14 0.00 -0.16 0.00 0.00 28.75 29.61 3bde h GLU 87 CO 0.77 0.75 0.14 -1.59 -1.18 0.00 0.00 179.01 177.91 3bde s LYS 88 N -3.14 1.17 0.21 1.92 -2.85 -1.11 -5.02 119.74 110.91 3bde s LYS 88 Ca -0.17 -0.32 -0.23 0.00 -1.00 0.00 0.00 55.97 54.25 3bde s LYS 88 Cb -0.01 0.54 0.05 0.00 -2.06 0.00 0.00 37.83 36.34 3bde s LYS 88 CO 0.68 -0.47 0.71 -0.59 0.10 0.00 0.00 175.35 175.78 3bde s PHE 89 N -3.05 -0.31 -0.02 1.78 -0.71 -1.26 -1.55 117.98 112.86 3bde s PHE 89 Ca -0.02 -0.03 0.02 0.00 -1.04 0.00 0.00 56.93 55.86 3bde s PHE 89 Cb -0.00 0.64 0.01 0.00 -1.21 0.00 0.00 43.02 42.45 3bde s PHE 89 CO -0.07 -1.03 -0.05 -0.51 -1.34 0.00 0.00 175.22 172.23 3bde s LEU 90 N -2.84 1.73 -0.21 -1.99 1.43 -0.35 -5.00 118.68 111.46 3bde s LEU 90 Ca 0.07 -0.11 -0.10 0.00 -1.03 0.00 0.00 54.13 52.96 3bde s LEU 90 Cb -0.04 -0.35 -0.05 0.00 0.03 0.00 0.00 46.19 45.78 3bde s LEU 90 CO -0.01 0.02 0.13 -1.61 0.23 0.00 0.00 176.35 175.11 3bde s GLU 91 N 0.28 4.13 -0.18 1.70 2.02 -1.26 -1.14 118.70 124.25 3bde s GLU 91 Ca -0.03 -0.25 -0.02 0.00 0.02 0.00 0.00 54.97 54.69 3bde s GLU 91 Cb -0.07 -3.42 0.05 0.00 0.10 0.00 0.00 34.13 30.79 3bde s GLU 91 CO -0.00 0.24 0.00 0.42 0.02 0.00 0.00 175.26 175.93 3bde s ILE 92 N 0.54 0.79 -0.04 -1.63 1.01 -0.22 -5.00 121.20 116.64 3bde s ILE 92 Ca 0.07 -0.62 0.03 0.00 0.00 0.00 0.00 60.65 60.13 3bde s ILE 92 Cb -0.12 -1.16 -0.03 0.00 0.01 0.00 0.00 42.46 41.16 3bde s ILE 92 CO -0.00 -0.08 -0.10 -1.81 0.00 0.00 0.00 174.94 172.95 3bde s ASP 93 N 1.75 4.38 0.07 3.58 1.01 -1.26 -1.53 116.67 124.67 3bde s ASP 93 Ca -0.01 -0.13 0.05 0.00 0.71 0.00 0.00 52.55 53.17 3bde s ASP 93 Cb -0.17 -1.00 -0.03 0.00 1.01 0.00 0.00 42.92 42.73 3bde s ASP 93 CO -0.07 0.33 -0.15 -0.31 0.21 0.00 0.00 175.17 175.19 3bde s TYR 94 N -0.83 1.24 0.14 4.23 2.02 0.40 -4.98 117.35 119.58 3bde s TYR 94 Ca 0.13 -0.46 0.07 0.00 -0.37 0.00 0.00 57.07 56.44 3bde s TYR 94 Cb -0.11 -0.70 -0.04 0.00 -0.40 0.00 0.00 41.96 40.71 3bde s TYR 94 CO 0.03 0.06 -0.15 0.14 -1.57 0.00 0.00 175.55 174.06 3bde s VAL 95 N -1.27 1.50 0.40 0.71 -7.23 -1.26 -0.28 120.40 112.97 3bde s VAL 95 Ca -0.02 -1.83 -0.27 0.00 -1.81 0.00 0.00 61.98 58.05 3bde s VAL 95 Cb -0.10 -1.68 -0.10 0.00 0.56 0.00 0.00 36.38 35.05 3bde s VAL 95 CO 0.02 -0.42 1.45 -2.65 -0.31 0.00 0.00 175.10 173.19 3bde n PRO 96 N 0.35 2.49 -2.01 4.82 -0.02 -1.26 -4.93 135.00 134.45 3bde n PRO 96 Ca -0.14 0.88 -0.41 0.00 -2.02 0.00 0.00 63.50 61.81 3bde n PRO 96 Cb 0.57 -2.62 -0.02 0.00 -0.02 0.00 0.00 33.50 31.41 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 -2.13 4.39 0.00 2.45 2.96 -1.26 -5.16 118.68 119.93 3bde s LEU 97 Ca 0.56 2.71 0.00 0.00 -0.22 0.00 0.00 54.13 57.17 3bde s LEU 97 Cb -0.48 -3.63 0.00 0.00 0.50 0.00 0.00 46.19 42.58 3bde s LEU 97 CO 0.62 -0.69 0.00 0.61 -1.32 0.00 0.00 176.35 175.57