#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1mr8 s LEU 2 N 0.00 2.09 0.79 3.17 1.43 -1.26 -5.14 118.68 119.76 1mr8 s LEU 2 Ca 0.00 -0.36 -0.11 0.00 -1.03 0.00 0.00 54.13 52.63 1mr8 s LEU 2 Cb 0.00 -0.74 0.08 0.00 0.03 0.00 0.00 46.19 45.55 1mr8 s LEU 2 CO 0.00 0.13 1.14 0.42 0.23 0.00 0.00 176.35 178.28 1mr8 s THR 3 N -0.57 2.06 0.37 5.49 -4.23 -1.26 -4.87 115.64 112.63 1mr8 s THR 3 Ca 0.05 -0.06 0.06 0.00 -1.18 0.00 0.00 61.69 60.55 1mr8 s THR 3 Cb -0.07 -3.00 0.20 0.00 1.34 0.00 0.00 72.50 70.97 1mr8 s THR 3 CO 0.00 0.00 1.95 -0.08 -0.54 0.00 0.00 174.62 175.95 1mr8 h GLU 4 N -0.96 0.52 -0.13 3.99 4.57 -2.01 -1.84 114.58 118.71 1mr8 h GLU 4 Ca -0.46 -0.08 -0.20 0.00 -1.18 0.00 0.00 59.36 57.45 1mr8 h GLU 4 Cb 1.33 -0.09 0.01 0.00 -0.16 0.00 0.00 28.75 29.83 1mr8 h GLU 4 CO 0.65 0.47 -0.68 -0.07 -1.18 0.00 0.00 179.01 178.19 1mr8 h LEU 5 N 0.51 0.83 -0.58 1.64 3.38 -1.99 -2.25 115.31 116.85 1mr8 h LEU 5 Ca 0.12 -0.63 -0.02 0.00 0.09 0.00 0.00 57.88 57.44 1mr8 h LEU 5 Cb 0.18 -0.25 -0.03 0.00 0.09 0.00 0.00 40.66 40.65 1mr8 h LEU 5 CO -0.01 1.33 0.28 -0.33 0.09 0.00 0.00 178.44 179.80 1mr8 h GLU 6 N 0.39 0.83 -0.41 1.13 5.08 -1.88 -0.58 114.58 119.14 1mr8 h GLU 6 Ca -0.05 -0.12 -0.01 0.00 -1.00 0.00 0.00 59.36 58.18 1mr8 h GLU 6 Cb 1.32 -0.15 -0.02 0.00 0.50 0.00 0.00 28.75 30.40 1mr8 h GLU 6 CO 0.14 0.68 0.24 0.87 -1.00 0.00 0.00 179.01 179.94 1mr8 h LYS 7 N 0.79 0.57 -0.77 2.33 1.57 -1.36 -0.41 116.57 119.28 1mr8 h LYS 7 Ca 0.20 -0.06 -0.03 0.00 -1.87 0.00 0.00 60.65 58.89 1mr8 h LYS 7 Cb 0.12 -0.11 -0.04 0.00 0.08 0.00 0.00 32.23 32.28 1mr8 h LYS 7 CO -0.02 0.44 0.38 0.00 -0.57 0.00 0.00 179.45 179.67 1mr8 h ALA 8 N 1.09 0.99 -0.23 3.86 0.00 -1.03 -1.26 119.26 122.68 1mr8 h ALA 8 Ca 0.15 -0.15 -0.18 0.00 0.00 0.00 0.00 54.91 54.73 1mr8 h ALA 8 Cb 0.03 -0.30 -0.00 0.00 0.00 0.00 0.00 17.79 17.52 1mr8 h ALA 8 CO -0.03 0.54 -0.57 -0.07 0.00 0.00 0.00 179.25 179.13 1mr8 h LEU 9 N 1.08 0.81 -0.62 0.00 3.38 -0.86 -2.50 115.31 116.59 1mr8 h LEU 9 Ca 0.26 -0.44 -0.02 0.00 0.09 0.00 0.00 57.88 57.77 1mr8 h LEU 9 Cb 0.11 -0.23 -0.03 0.00 0.09 0.00 0.00 40.66 40.59 1mr8 h LEU 9 CO -0.03 1.21 0.32 0.78 0.09 0.00 0.00 178.44 180.81 1mr8 h ASN 10 N 0.55 0.79 -0.75 -0.43 2.35 -0.85 -1.06 115.58 116.18 1mr8 h ASN 10 Ca 0.01 -0.11 0.00 0.00 -0.55 0.00 0.00 56.30 55.65 1mr8 h ASN 10 Cb 1.15 -0.20 -0.04 0.00 0.05 0.00 0.00 38.32 39.28 1mr8 h ASN 10 CO 0.12 0.67 0.47 -1.28 -1.65 0.00 0.00 177.43 175.76 1mr8 h SER 11 N 0.85 0.89 -0.32 5.81 0.87 -1.15 0.15 113.55 120.64 1mr8 h SER 11 Ca 0.22 -0.04 -0.09 0.00 -1.23 0.00 0.00 61.79 60.65 1mr8 h SER 11 Cb 0.07 -0.22 -0.01 0.00 -0.44 0.00 0.00 62.40 61.80 1mr8 h SER 11 CO -0.03 0.67 -0.15 0.40 -0.53 0.00 0.00 176.83 177.18 1mr8 h ILE 12 N 1.03 1.29 -0.52 2.23 2.04 -0.96 -2.15 117.51 120.47 1mr8 h ILE 12 Ca 0.27 -1.25 -0.08 0.00 1.00 0.00 0.00 64.86 64.80 1mr8 h ILE 12 Cb -0.07 1.42 -0.02 0.00 -0.74 0.00 0.00 36.82 37.40 1mr8 h ILE 12 CO -0.05 0.41 -0.00 0.40 0.00 0.00 0.00 178.15 178.90 1mr8 h ILE 13 N 0.44 1.25 -0.34 -0.67 2.04 -0.71 -2.89 117.51 116.63 1mr8 h ILE 13 Ca 0.07 -1.07 -0.09 0.00 1.00 0.00 0.00 64.86 64.78 1mr8 h ILE 13 Cb 0.68 0.85 -0.02 0.00 -0.74 0.00 0.00 36.82 37.59 1mr8 h ILE 13 CO 0.05 0.38 -0.16 0.44 0.00 0.00 0.00 178.15 178.86 1mr8 h ASP 14 N 0.82 0.60 -0.14 1.72 3.32 -0.61 -2.00 116.42 120.14 1mr8 h ASP 14 Ca 0.15 -0.18 -0.10 0.00 0.02 0.00 0.00 57.03 56.92 1mr8 h ASP 14 Cb 0.49 -0.16 -0.01 0.00 0.22 0.00 0.00 39.33 39.87 1mr8 h ASP 14 CO 0.02 0.78 -0.24 0.58 -1.72 0.00 0.00 179.24 178.67 1mr8 h VAL 15 N 0.55 1.27 -0.17 -1.35 2.07 -1.19 -0.97 116.25 116.46 1mr8 h VAL 15 Ca 0.09 -1.29 -0.05 0.00 0.82 0.00 0.00 66.70 66.27 1mr8 h VAL 15 Cb 0.59 1.30 -0.00 0.00 -1.52 0.00 0.00 31.29 31.65 1mr8 h VAL 15 CO 0.04 0.42 -0.09 0.22 0.02 0.00 0.00 177.57 178.18 1mr8 h TYR 16 N 0.52 0.43 0.00 1.57 3.20 -1.31 -3.07 116.97 118.30 1mr8 h TYR 16 Ca 0.07 -0.11 0.00 0.00 3.14 0.00 0.00 58.73 61.84 1mr8 h TYR 16 Cb 0.69 -0.10 0.00 0.00 1.54 0.00 0.00 36.73 38.86 1mr8 h TYR 16 CO 0.03 0.68 0.00 0.45 -1.64 0.00 0.00 178.16 177.68 1mr8 h HIS 17 N 0.05 0.00 -0.38 -3.82 3.86 -1.24 -1.19 115.15 112.42 1mr8 h HIS 17 Ca 0.04 0.00 -0.07 0.00 -1.16 0.00 0.00 60.37 59.18 1mr8 h HIS 17 Cb 0.57 0.00 -0.02 0.00 1.06 0.00 0.00 27.41 29.03 1mr8 h HIS 17 CO 0.07 0.00 -0.04 -0.22 0.86 0.00 0.00 177.93 178.60 1mr8 h LYS 18 N 0.00 0.61 0.00 2.45 3.64 -1.07 -2.33 116.57 119.87 1mr8 h LYS 18 Ca 0.00 -0.16 -0.28 0.00 -1.27 0.00 0.00 60.65 58.94 1mr8 h LYS 18 Cb 0.44 -0.08 -0.05 0.00 -0.41 0.00 0.00 32.23 32.13 1mr8 h LYS 18 CO 0.00 0.66 -2.10 0.66 -2.27 0.00 0.00 179.45 176.41 1mr8 n TYR 19 N -4.23 0.29 0.46 1.91 4.02 -0.91 -4.08 117.16 114.63 1mr8 n TYR 19 Ca 0.02 0.10 0.12 0.00 -0.01 0.00 0.00 57.90 58.13 1mr8 n TYR 19 Cb 0.29 -0.97 0.47 0.00 -0.02 0.00 0.00 39.34 39.10 1mr8 n TYR 19 CO 0.00 0.00 0.00 -1.13 -1.01 0.00 0.00 176.86 174.72 1mr8 n SER 20 N -2.75 0.66 0.13 7.72 3.41 -0.50 -2.64 113.62 119.66 1mr8 n SER 20 Ca -0.23 0.64 0.01 0.00 -0.26 0.00 0.00 58.87 59.02 1mr8 n SER 20 Cb 1.02 -0.79 0.08 0.00 -0.26 0.00 0.00 64.21 64.26 1mr8 n SER 20 CO 0.00 0.00 0.00 0.25 -0.16 0.00 0.00 175.04 175.13 1mr8 h LEU 21 N 0.00 0.00 -0.62 1.04 6.46 -1.56 -3.38 115.31 117.24 1mr8 h LEU 21 Ca 0.00 0.00 0.10 0.00 -0.12 0.00 0.00 57.88 57.86 1mr8 h LEU 21 Cb 0.45 0.00 -0.11 0.00 -0.73 0.00 0.00 40.66 40.26 1mr8 h LEU 21 CO 0.00 0.59 -0.39 0.40 -0.62 0.00 0.00 178.44 178.41 1mr8 h ILE 22 N 0.00 0.11 -3.19 4.05 2.04 -1.70 -3.46 117.51 115.36 1mr8 h ILE 22 Ca -0.01 0.00 0.03 0.00 1.00 0.00 0.00 64.86 65.88 1mr8 h ILE 22 Cb 1.34 0.11 -0.07 0.00 -0.74 0.00 0.00 36.82 37.46 1mr8 h ILE 22 CO 0.08 0.00 0.12 -1.59 0.00 0.00 0.00 178.15 176.76 1mr8 s LYS 23 N -5.91 1.67 3.80 2.37 -2.85 -1.26 -5.13 119.74 112.43 1mr8 s LYS 23 Ca -0.14 -1.02 0.00 0.00 -1.00 0.00 0.00 55.97 53.81 1mr8 s LYS 23 Cb 0.15 0.57 0.00 0.00 -2.06 0.00 0.00 37.83 36.48 1mr8 s LYS 23 CO 0.68 -0.74 0.00 0.41 0.10 0.00 0.00 175.35 175.80 1mr8 n GLY 24 N -0.43 0.89 3.75 0.59 0.00 -1.26 -4.69 105.19 104.04 1mr8 n GLY 24 Ca -0.05 -0.67 -0.41 0.00 0.00 0.00 0.00 46.02 44.89 1mr8 n GLY 24 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1mr8 s ASN 25 N -4.00 6.77 0.62 1.61 3.04 -1.26 -4.90 114.94 116.81 1mr8 s ASN 25 Ca 0.00 2.59 0.39 0.00 0.04 0.00 0.00 52.86 55.89 1mr8 s ASN 25 Cb 0.00 -2.63 2.00 0.00 -1.54 0.00 0.00 41.25 39.09 1mr8 s ASN 25 CO 0.00 -0.59 2.23 0.15 -3.04 0.00 0.00 177.10 175.85 1mr8 h PHE 26 N 4.59 0.00 -0.60 0.43 3.57 -1.84 -2.32 116.94 120.77 1mr8 h PHE 26 Ca -0.47 0.00 -0.07 0.00 3.53 0.00 0.00 57.97 60.96 1mr8 h PHE 26 Cb 1.22 0.00 -0.04 0.00 2.79 0.00 0.00 35.95 39.92 1mr8 h PHE 26 CO 0.59 0.01 0.09 0.72 -2.23 0.00 0.00 178.31 177.50 1mr8 n HIS 27 N -3.17 2.12 -3.98 0.41 8.25 -1.26 -4.56 115.22 113.04 1mr8 n HIS 27 Ca -0.02 -0.85 -0.13 0.00 -0.26 0.00 0.00 57.72 56.47 1mr8 n HIS 27 Cb 0.16 -0.56 -0.13 0.00 1.12 0.00 0.00 29.99 30.58 1mr8 n HIS 27 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1mr8 s ALA 28 N -2.74 0.17 -0.17 -1.41 0.00 -0.88 -4.48 121.76 112.26 1mr8 s ALA 28 Ca 0.52 -0.20 0.01 0.00 0.00 0.00 0.00 51.96 52.29 1mr8 s ALA 28 Cb 0.40 -0.01 0.02 0.00 0.00 0.00 0.00 23.12 23.54 1mr8 s ALA 28 CO 0.14 0.00 -0.19 0.08 0.00 0.00 0.00 175.76 175.80 1mr8 s VAL 29 N -0.34 1.97 0.60 0.00 1.01 -0.79 -4.51 120.40 118.34 1mr8 s VAL 29 Ca -0.02 -0.89 -0.06 0.00 0.00 0.00 0.00 61.98 61.01 1mr8 s VAL 29 Cb -0.03 -1.78 0.01 0.00 0.00 0.00 0.00 36.38 34.59 1mr8 s VAL 29 CO -0.00 0.53 0.91 -0.31 0.00 0.00 0.00 175.10 176.23 1mr8 s TYR 30 N 1.23 3.26 0.35 5.22 2.02 -1.26 -0.67 117.35 127.49 1mr8 s TYR 30 Ca 0.03 0.67 0.13 0.00 -0.37 0.00 0.00 57.07 57.52 1mr8 s TYR 30 Cb -0.13 -2.76 0.95 0.00 -0.40 0.00 0.00 41.96 39.62 1mr8 s TYR 30 CO -0.10 -0.85 1.75 0.07 -1.57 0.00 0.00 175.55 174.85 1mr8 h ARG 31 N -0.20 0.51 0.01 -0.62 0.11 -1.99 0.19 114.38 112.40 1mr8 h ARG 31 Ca -0.45 -0.03 -0.20 0.00 0.10 0.00 0.00 59.98 59.39 1mr8 h ARG 31 Cb 1.26 -0.12 -0.01 0.00 1.11 0.00 0.00 29.97 32.21 1mr8 h ARG 31 CO 0.61 0.34 -0.91 0.38 0.10 0.00 0.00 179.97 180.49 1mr8 h ASP 32 N 0.53 0.21 -0.56 0.08 2.03 -1.98 -2.51 116.42 114.22 1mr8 h ASP 32 Ca 0.62 -0.18 -0.10 0.00 -0.73 0.00 0.00 57.03 56.64 1mr8 h ASP 32 Cb 1.30 -0.07 -0.02 0.00 -0.83 0.00 0.00 39.33 39.72 1mr8 h ASP 32 CO -0.40 1.01 -0.04 0.44 -1.03 0.00 0.00 179.24 179.22 1mr8 h ASP 33 N 0.08 1.01 -0.73 4.15 3.32 -1.12 -2.61 116.42 120.52 1mr8 h ASP 33 Ca -0.04 -0.30 -0.06 0.00 0.02 0.00 0.00 57.03 56.64 1mr8 h ASP 33 Cb 1.56 -0.27 -0.03 0.00 0.22 0.00 0.00 39.33 40.80 1mr8 h ASP 33 CO 0.14 1.09 0.21 0.25 -1.72 0.00 0.00 179.24 179.20 1mr8 h LEU 34 N 0.93 1.08 -0.93 1.55 5.85 -0.71 -1.93 115.31 121.15 1mr8 h LEU 34 Ca 0.16 -0.22 -0.00 0.00 0.84 0.00 0.00 57.88 58.66 1mr8 h LEU 34 Cb 0.59 -0.28 -0.05 0.00 0.37 0.00 0.00 40.66 41.29 1mr8 h LEU 34 CO 0.04 1.01 0.57 0.50 -0.34 0.00 0.00 178.44 180.23 1mr8 h LYS 35 N 1.09 1.25 -0.43 1.25 3.64 -1.21 -0.40 116.57 121.75 1mr8 h LYS 35 Ca 0.23 -0.10 -0.07 0.00 -1.27 0.00 0.00 60.65 59.44 1mr8 h LYS 35 Cb 0.34 -0.27 -0.01 0.00 -0.41 0.00 0.00 32.23 31.88 1mr8 h LYS 35 CO -0.00 0.86 -0.02 -0.22 -2.27 0.00 0.00 179.45 177.80 1mr8 h LYS 36 N 1.27 0.77 -0.08 1.90 3.64 -1.20 -2.23 116.57 120.63 1mr8 h LYS 36 Ca 0.33 -0.25 -0.00 0.00 -1.27 0.00 0.00 60.65 59.46 1mr8 h LYS 36 Cb -0.08 -0.06 -0.00 0.00 -0.41 0.00 0.00 32.23 31.67 1mr8 h LYS 36 CO -0.07 0.85 0.04 1.25 -2.27 0.00 0.00 179.45 179.25 1mr8 h LEU 37 N 0.60 0.10 -0.50 5.20 6.46 -0.93 -2.20 115.31 124.03 1mr8 h LEU 37 Ca 0.12 -0.10 0.04 0.00 -0.12 0.00 0.00 57.88 57.82 1mr8 h LEU 37 Cb 0.52 -0.03 -0.04 0.00 -0.73 0.00 0.00 40.66 40.38 1mr8 h LEU 37 CO 0.03 0.17 0.27 -0.07 -0.62 0.00 0.00 178.44 178.21 1mr8 h LEU 38 N 0.02 0.41 -1.16 2.25 3.38 -1.02 0.43 115.31 119.62 1mr8 h LEU 38 Ca 0.03 0.02 0.00 0.00 0.09 0.00 0.00 57.88 58.02 1mr8 h LEU 38 Cb 0.09 -0.06 0.00 0.00 0.09 0.00 0.00 40.66 40.78 1mr8 h LEU 38 CO -0.00 0.28 0.00 -0.33 0.09 0.00 0.00 178.44 178.48 1mr8 h GLU 39 N 0.53 0.00 0.00 1.13 5.08 -1.31 -2.88 114.58 117.13 1mr8 h GLU 39 Ca 0.21 0.00 -0.29 0.00 -1.00 0.00 0.00 59.36 58.28 1mr8 h GLU 39 Cb 0.09 0.00 -0.05 0.00 0.50 0.00 0.00 28.75 29.29 1mr8 h GLU 39 CO -0.13 0.00 -2.05 2.41 -1.00 0.00 0.00 179.01 178.24 1mr8 n THR 40 N -2.87 1.04 1.07 1.13 -1.04 -0.84 -4.74 114.28 108.04 1mr8 n THR 40 Ca 0.01 -0.34 0.12 0.00 -2.04 0.00 0.00 64.05 61.80 1mr8 n THR 40 Cb 0.30 -1.42 0.10 0.00 -1.82 0.00 0.00 70.33 67.50 1mr8 n THR 40 CO 0.00 0.00 0.00 -0.62 -0.64 0.00 0.00 175.07 173.81 1mr8 n GLU 41 N -3.40 0.97 -4.46 -2.82 -0.58 0.15 -4.97 120.64 105.52 1mr8 n GLU 41 Ca -0.35 -0.74 -0.30 0.00 -0.42 0.00 0.00 57.16 55.35 1mr8 n GLU 41 Cb 0.81 -1.48 -0.12 0.00 -0.57 0.00 0.00 31.44 30.07 1mr8 n GLU 41 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 1mr8 s PRO 43 N -1.89 2.60 0.32 0.00 0.04 -1.26 -4.76 135.00 130.04 1mr8 s PRO 43 Ca 0.15 1.17 0.09 0.00 0.04 0.00 0.00 61.00 62.45 1mr8 s PRO 43 Cb -0.10 -1.94 0.89 0.00 0.04 0.00 0.00 34.50 33.39 1mr8 s PRO 43 CO 0.07 -1.38 1.68 1.96 0.04 0.00 0.00 177.00 179.37 1mr8 h GLN 44 N -0.68 0.37 0.00 4.56 1.08 -1.99 0.15 115.11 118.60 1mr8 h GLN 44 Ca -0.44 -0.02 0.00 0.00 -1.45 0.00 0.00 58.65 56.73 1mr8 h GLN 44 Cb 1.23 -0.08 0.00 0.00 -0.05 0.00 0.00 27.48 28.57 1mr8 h GLN 44 CO 0.54 0.25 0.00 0.10 -0.95 0.00 0.00 178.83 178.76 1mr8 h TYR 45 N 0.39 0.00 0.05 2.96 -0.00 -2.01 -1.76 116.97 116.59 1mr8 h TYR 45 Ca 0.64 0.00 -0.32 0.00 0.00 0.00 0.00 58.73 59.06 1mr8 h TYR 45 Cb 1.33 0.00 -0.03 0.00 0.00 0.00 0.00 36.73 38.03 1mr8 h TYR 45 CO -0.08 0.00 -1.75 -0.89 -0.00 0.00 0.00 178.16 175.44 1mr8 n ILE 46 N -2.80 1.62 -0.01 -0.90 2.08 0.48 -4.49 119.36 115.35 1mr8 n ILE 46 Ca -0.02 -0.33 -0.11 0.00 0.56 0.00 0.00 62.75 62.86 1mr8 n ILE 46 Cb 0.11 -1.87 -0.05 0.00 -0.75 0.00 0.00 39.64 37.08 1mr8 n ILE 46 CO 0.00 0.00 0.00 0.03 0.56 0.00 0.00 176.55 177.14 1mr8 h ARG 47 N -0.55 0.11 0.00 0.38 3.08 -1.12 -2.91 114.38 113.38 1mr8 h ARG 47 Ca -0.43 -0.01 0.00 0.00 0.07 0.00 0.00 59.98 59.61 1mr8 h ARG 47 Cb 1.64 -0.03 0.00 0.00 0.08 0.00 0.00 29.97 31.67 1mr8 h ARG 47 CO -0.12 0.08 0.55 1.57 -1.07 0.00 0.00 179.97 180.97 1mr8 h LYS 48 N 0.12 0.00 -0.28 0.04 5.09 -1.55 0.69 116.57 120.67 1mr8 h LYS 48 Ca 0.05 0.00 -0.07 0.00 0.09 0.00 0.00 60.65 60.71 1mr8 h LYS 48 Cb 0.01 0.00 -0.02 0.00 0.10 0.00 0.00 32.23 32.33 1mr8 h LYS 48 CO -0.04 0.00 -0.14 -0.22 -2.09 0.00 0.00 179.45 176.96 1mr8 h LYS 49 N 0.00 0.48 0.00 0.07 3.64 -1.76 -3.49 116.57 115.52 1mr8 h LYS 49 Ca 0.00 -0.14 0.00 0.00 -1.27 0.00 0.00 60.65 59.24 1mr8 h LYS 49 Cb 1.09 -0.05 0.00 0.00 -0.41 0.00 0.00 32.23 32.86 1mr8 h LYS 49 CO 0.00 0.62 0.00 0.41 -2.27 0.00 0.00 179.45 178.21 1mr8 n GLY 50 N -0.61 2.92 0.30 5.01 0.00 0.23 -4.67 105.19 108.37 1mr8 n GLY 50 Ca 0.00 -1.32 -0.02 0.00 0.00 0.00 0.00 46.02 44.69 1mr8 n GLY 50 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1mr8 h ALA 51 N 0.00 1.27 -0.04 4.61 0.00 -1.94 -1.86 119.26 121.29 1mr8 h ALA 51 Ca 0.00 -0.19 -0.13 0.00 0.00 0.00 0.00 54.91 54.59 1mr8 h ALA 51 Cb 0.00 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 17.57 1mr8 h ALA 51 CO 0.00 0.51 -0.57 0.38 0.00 0.00 0.00 179.25 179.57 1mr8 h ASP 52 N 0.75 0.15 -0.14 0.00 2.03 -1.95 -2.04 116.42 115.22 1mr8 h ASP 52 Ca 0.17 -0.08 -0.04 0.00 -0.73 0.00 0.00 57.03 56.35 1mr8 h ASP 52 Cb 0.27 -0.04 -0.00 0.00 -0.83 0.00 0.00 39.33 38.72 1mr8 h ASP 52 CO -0.00 0.68 -0.06 0.58 -1.03 0.00 0.00 179.24 179.41 1mr8 h VAL 53 N 0.10 1.31 -0.83 4.15 2.07 -1.72 -2.80 116.25 118.53 1mr8 h VAL 53 Ca -0.00 -1.09 -0.01 0.00 0.82 0.00 0.00 66.70 66.41 1mr8 h VAL 53 Cb 1.03 1.75 -0.04 0.00 -1.52 0.00 0.00 31.29 32.51 1mr8 h VAL 53 CO 0.08 0.32 0.47 -0.50 0.02 0.00 0.00 177.57 177.96 1mr8 h TRP 54 N -0.05 1.13 -0.13 1.57 4.06 -1.28 -1.84 115.95 119.40 1mr8 h TRP 54 Ca 0.03 -0.02 0.00 0.00 2.06 0.00 0.00 58.89 60.97 1mr8 h TRP 54 Cb 0.53 -0.36 -0.01 0.00 -1.00 0.00 0.00 29.16 28.31 1mr8 h TRP 54 CO 0.06 0.77 0.08 0.35 -3.56 0.00 0.00 178.44 176.15 1mr8 h PHE 55 N 1.15 0.15 -0.29 0.49 3.57 -1.34 0.04 116.94 120.71 1mr8 h PHE 55 Ca 0.29 0.00 -0.11 0.00 3.53 0.00 0.00 57.97 61.69 1mr8 h PHE 55 Cb 0.00 -0.05 -0.01 0.00 2.79 0.00 0.00 35.95 38.68 1mr8 h PHE 55 CO 0.00 0.09 -0.29 -0.22 -2.23 0.00 0.00 178.31 175.67 1mr8 h LYS 56 N 0.17 0.58 -0.40 1.11 1.63 -1.38 -1.07 116.57 117.21 1mr8 h LYS 56 Ca 0.05 -0.25 -0.13 0.00 -0.85 0.00 0.00 60.65 59.47 1mr8 h LYS 56 Cb -0.01 -0.02 -0.01 0.00 -0.60 0.00 0.00 32.23 31.59 1mr8 h LYS 56 CO -0.02 0.81 -0.28 1.49 -3.45 0.00 0.00 179.45 178.01 1mr8 h GLU 57 N 0.50 0.89 0.00 1.90 4.81 -1.14 -3.28 114.58 118.26 1mr8 h GLU 57 Ca 0.06 -0.43 -0.19 0.00 -0.13 0.00 0.00 59.36 58.68 1mr8 h GLU 57 Cb 0.76 -0.01 -0.03 0.00 0.63 0.00 0.00 28.75 30.10 1mr8 h GLU 57 CO 0.06 1.08 -0.90 -0.07 -0.73 0.00 0.00 179.01 178.45 1mr8 h LEU 58 N 0.71 0.00 -7.02 1.64 3.38 -0.90 -3.39 115.31 109.72 1mr8 h LEU 58 Ca 0.08 0.00 -0.63 0.00 0.09 0.00 0.00 57.88 57.42 1mr8 h LEU 58 Cb 0.85 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 41.57 1mr8 h LEU 58 CO 0.07 0.90 2.34 -0.67 0.09 0.00 0.00 178.44 181.18 1mr8 n ASP 59 N -3.39 3.86 -0.35 -0.43 2.03 -0.41 -4.76 116.55 113.09 1mr8 n ASP 59 Ca 0.00 -2.81 -0.00 0.00 0.52 0.00 0.00 54.79 52.50 1mr8 n ASP 59 Cb 0.88 -1.61 0.15 0.00 -0.72 0.00 0.00 41.12 39.83 1mr8 n ASP 59 CO 0.00 0.00 0.00 0.40 -1.92 0.00 0.00 177.20 175.68 1mr8 h ILE 60 N 4.96 1.19 -0.56 5.18 1.08 -1.84 -2.39 117.51 125.13 1mr8 h ILE 60 Ca 0.45 -0.43 0.00 0.00 -0.39 0.00 0.00 64.86 64.49 1mr8 h ILE 60 Cb 0.77 -0.17 0.00 0.00 -3.07 0.00 0.00 36.82 34.35 1mr8 h ILE 60 CO 1.65 0.23 0.00 -0.46 -0.69 0.00 0.00 178.15 178.88 1mr8 n ASN 61 N -4.42 3.46 -4.18 1.72 6.94 -1.26 -4.96 115.26 112.56 1mr8 n ASN 61 Ca 0.13 -2.16 -0.32 0.00 -0.02 0.00 0.00 54.58 52.21 1mr8 n ASN 61 Cb 0.07 -0.44 -0.05 0.00 -2.36 0.00 0.00 39.78 37.00 1mr8 n ASN 61 CO 0.00 0.00 0.00 0.35 -1.03 0.00 0.00 177.26 176.58 1mr8 n THR 62 N 1.05 -1.68 -0.46 5.53 -2.24 -0.90 -4.86 114.28 110.72 1mr8 n THR 62 Ca 0.20 -0.31 0.10 0.00 -2.27 0.00 0.00 64.05 61.77 1mr8 n THR 62 Cb 0.60 -1.76 0.32 0.00 -2.10 0.00 0.00 70.33 67.39 1mr8 n THR 62 CO 0.00 0.00 0.00 -0.90 -0.57 0.00 0.00 175.07 173.60 1mr8 n ASP 63 N -2.82 4.16 0.00 3.42 5.68 -1.26 -4.94 116.55 120.79 1mr8 n ASP 63 Ca -0.16 -2.19 0.00 0.00 -0.50 0.00 0.00 54.79 51.94 1mr8 n ASP 63 Cb 0.61 -0.50 0.00 0.00 -1.14 0.00 0.00 41.12 40.09 1mr8 n ASP 63 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1mr8 n GLY 64 N 1.30 0.74 3.12 6.12 0.00 -1.26 -5.02 105.19 110.19 1mr8 n GLY 64 Ca 0.24 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 46.17 1mr8 n GLY 64 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1mr8 s ALA 65 N -2.97 0.72 -0.30 4.61 0.00 -1.26 -4.46 121.76 118.10 1mr8 s ALA 65 Ca 0.00 -1.25 -0.04 0.00 0.00 0.00 0.00 51.96 50.67 1mr8 s ALA 65 Cb 0.00 0.21 0.03 0.00 0.00 0.00 0.00 23.12 23.36 1mr8 s ALA 65 CO 0.00 -0.29 0.04 0.08 0.00 0.00 0.00 175.76 175.59 1mr8 s VAL 66 N -3.65 3.44 0.71 0.00 1.01 0.16 -4.72 120.40 117.35 1mr8 s VAL 66 Ca 0.08 -1.06 -0.04 0.00 0.00 0.00 0.00 61.98 60.96 1mr8 s VAL 66 Cb 0.06 -2.87 0.09 0.00 0.00 0.00 0.00 36.38 33.66 1mr8 s VAL 66 CO -0.07 -0.01 1.00 0.54 0.00 0.00 0.00 175.10 176.56 1mr8 s ASN 67 N 1.37 4.54 0.16 3.32 2.20 -1.26 -1.88 114.94 123.39 1mr8 s ASN 67 Ca -0.01 0.08 -0.15 0.00 -0.94 0.00 0.00 52.86 51.84 1mr8 s ASN 67 Cb -0.18 -0.61 0.10 0.00 -2.00 0.00 0.00 41.25 38.55 1mr8 s ASN 67 CO 0.00 -1.74 1.74 0.15 -2.94 0.00 0.00 177.10 174.31 1mr8 h PHE 68 N -0.58 0.19 -0.80 1.54 3.57 -1.99 -0.62 116.94 118.24 1mr8 h PHE 68 Ca -0.41 0.02 0.10 0.00 3.53 0.00 0.00 57.97 61.21 1mr8 h PHE 68 Cb 1.29 -0.03 -0.08 0.00 2.79 0.00 0.00 35.95 39.93 1mr8 h PHE 68 CO -0.02 0.05 0.44 1.96 -2.23 0.00 0.00 178.31 178.52 1mr8 h GLN 69 N 0.25 0.71 -0.24 1.11 7.50 -1.97 -1.15 115.11 121.32 1mr8 h GLN 69 Ca 0.19 -0.04 -0.15 0.00 0.50 0.00 0.00 58.65 59.15 1mr8 h GLN 69 Cb 0.20 -0.16 -0.01 0.00 0.05 0.00 0.00 27.48 27.57 1mr8 h GLN 69 CO -0.22 0.47 -0.45 0.93 -1.50 0.00 0.00 178.83 178.06 1mr8 h GLU 70 N 0.73 0.61 0.00 1.46 5.08 -1.74 -2.93 114.58 117.79 1mr8 h GLU 70 Ca 0.39 -0.33 -0.01 0.00 -1.00 0.00 0.00 59.36 58.41 1mr8 h GLU 70 Cb 0.40 0.02 -0.00 0.00 0.50 0.00 0.00 28.75 29.67 1mr8 h GLU 70 CO -0.27 0.93 -0.03 0.35 -1.00 0.00 0.00 179.01 178.99 1mr8 h PHE 71 N 0.49 0.00 0.00 4.33 3.57 0.08 -2.06 116.94 123.36 1mr8 h PHE 71 Ca 0.03 0.00 -0.00 0.00 3.53 0.00 0.00 57.97 61.53 1mr8 h PHE 71 Cb 0.97 0.00 -0.00 0.00 2.79 0.00 0.00 35.95 39.71 1mr8 h PHE 71 CO 0.04 0.03 -0.01 -0.07 -2.23 0.00 0.00 178.31 176.08 1mr8 h LEU 72 N 0.00 0.00 -0.78 0.59 3.38 -1.18 -1.50 115.31 115.82 1mr8 h LEU 72 Ca -0.00 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 57.95 1mr8 h LEU 72 Cb 0.06 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 40.77 1mr8 h LEU 72 CO 0.00 0.01 0.42 0.40 0.09 0.00 0.00 178.44 179.37 1mr8 h ILE 73 N 0.00 1.23 -0.49 1.22 1.08 -1.52 0.03 117.51 119.06 1mr8 h ILE 73 Ca -0.00 -0.58 -0.06 0.00 -0.39 0.00 0.00 64.86 63.82 1mr8 h ILE 73 Cb 0.02 0.20 -0.02 0.00 -3.07 0.00 0.00 36.82 33.96 1mr8 h ILE 73 CO 0.00 0.26 0.05 0.25 -0.69 0.00 0.00 178.15 178.03 1mr8 h LEU 74 N 1.08 0.80 -0.29 1.44 6.46 -1.44 -2.24 115.31 121.11 1mr8 h LEU 74 Ca 0.27 -0.28 -0.00 0.00 -0.12 0.00 0.00 57.88 57.75 1mr8 h LEU 74 Cb 0.04 -0.21 -0.01 0.00 -0.73 0.00 0.00 40.66 39.74 1mr8 h LEU 74 CO -0.04 0.88 0.17 0.58 -0.62 0.00 0.00 178.44 179.40 1mr8 h VAL 75 N 0.70 1.11 -0.26 1.05 2.07 -1.25 -1.57 116.25 118.10 1mr8 h VAL 75 Ca 0.15 -0.29 0.04 0.00 0.82 0.00 0.00 66.70 67.42 1mr8 h VAL 75 Cb 0.43 0.77 -0.04 0.00 -1.52 0.00 0.00 31.29 30.94 1mr8 h VAL 75 CO 0.01 0.11 0.03 0.40 0.02 0.00 0.00 177.57 178.15 1mr8 h ILE 76 N 0.37 0.85 -0.55 4.57 2.04 -0.89 0.05 117.51 123.94 1mr8 h ILE 76 Ca 0.10 -0.04 0.08 0.00 1.00 0.00 0.00 64.86 66.01 1mr8 h ILE 76 Cb 0.03 0.72 -0.07 0.00 -0.74 0.00 0.00 36.82 36.76 1mr8 h ILE 76 CO -0.02 0.02 0.19 0.11 0.00 0.00 0.00 178.15 178.45 1mr8 h LYS 77 N 0.12 0.35 -0.50 2.37 1.57 -1.16 -0.65 116.57 118.67 1mr8 h LYS 77 Ca 0.12 -0.02 -0.06 0.00 -1.87 0.00 0.00 60.65 58.82 1mr8 h LYS 77 Cb 0.14 -0.08 -0.02 0.00 0.08 0.00 0.00 32.23 32.35 1mr8 h LYS 77 CO -0.18 0.23 0.05 0.52 -0.57 0.00 0.00 179.45 179.50 1mr8 h MET 78 N 0.36 0.80 -0.16 3.15 2.86 -0.59 -2.20 114.93 119.15 1mr8 h MET 78 Ca 0.27 -0.19 -0.02 0.00 -2.06 0.00 0.00 59.70 57.71 1mr8 h MET 78 Cb 0.33 -0.10 -0.01 0.00 0.06 0.00 0.00 31.60 31.88 1mr8 h MET 78 CO -0.29 0.77 0.04 0.78 1.06 0.00 0.00 176.91 179.27 1mr8 h GLY 79 N 0.97 0.28 0.74 8.32 0.00 0.19 0.14 103.07 113.70 1mr8 h GLY 79 Ca 0.16 -0.17 0.05 0.00 0.00 0.00 0.00 47.33 47.36 1mr8 h GLY 79 CO 0.01 0.16 0.38 -2.08 0.00 0.00 0.00 176.54 175.02 1mr8 h VAL 80 N 0.07 1.01 -0.40 4.60 2.07 -1.05 0.33 116.25 122.87 1mr8 h VAL 80 Ca 0.05 -0.25 -0.13 0.00 0.82 0.00 0.00 66.70 67.19 1mr8 h VAL 80 Cb 0.26 0.22 -0.01 0.00 -1.52 0.00 0.00 31.29 30.24 1mr8 h VAL 80 CO 0.00 0.13 -0.29 0.00 0.02 0.00 0.00 177.57 177.43 1mr8 h ALA 81 N 1.33 0.74 -0.40 1.67 0.00 -1.23 -1.44 119.26 119.93 1mr8 h ALA 81 Ca 0.29 -0.41 -0.09 0.00 0.00 0.00 0.00 54.91 54.70 1mr8 h ALA 81 Cb 0.13 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 17.77 1mr8 h ALA 81 CO -0.16 0.66 -0.09 0.00 0.00 0.00 0.00 179.25 179.67 1mr8 h ALA 82 N 0.94 0.54 -0.15 0.00 0.00 -0.08 -2.07 119.26 118.44 1mr8 h ALA 82 Ca 0.08 -0.31 0.01 0.00 0.00 0.00 0.00 54.91 54.69 1mr8 h ALA 82 Cb 0.84 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 18.48 1mr8 h ALA 82 CO 0.07 0.40 0.06 1.25 0.00 0.00 0.00 179.25 181.04 1mr8 h HIS 83 N 0.57 0.12 -0.61 0.00 6.17 -0.24 -1.97 115.15 119.18 1mr8 h HIS 83 Ca 0.10 0.01 0.03 0.00 0.71 0.00 0.00 60.37 61.21 1mr8 h HIS 83 Cb 0.60 -0.03 -0.03 0.00 2.52 0.00 0.00 27.41 30.47 1mr8 h HIS 83 CO 0.05 0.06 0.41 -0.22 0.71 0.00 0.00 177.93 178.94 1mr8 h LYS 84 N 0.15 0.73 -0.12 5.26 3.64 -1.18 -2.79 116.57 122.26 1mr8 h LYS 84 Ca 0.06 -0.04 -0.15 0.00 -1.27 0.00 0.00 60.65 59.25 1mr8 h LYS 84 Cb 0.03 -0.16 -0.01 0.00 -0.41 0.00 0.00 32.23 31.67 1mr8 h LYS 84 CO -0.06 0.48 -0.58 0.87 -2.27 0.00 0.00 179.45 177.90 1mr8 h LYS 85 N 0.75 0.39 0.00 1.90 6.56 -0.76 -3.16 116.57 122.25 1mr8 h LYS 85 Ca 0.24 -0.25 -0.03 0.00 -1.06 0.00 0.00 60.65 59.55 1mr8 h LYS 85 Cb 0.03 0.03 -0.00 0.00 -0.57 0.00 0.00 32.23 31.72 1mr8 h LYS 85 CO -0.06 0.86 -0.12 0.66 -2.06 0.00 0.00 179.45 178.72 1mr8 h SER 86 N 0.29 0.00 0.19 0.86 4.64 -1.09 -2.53 113.55 115.91 1mr8 h SER 86 Ca -0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1mr8 h SER 86 Cb 1.10 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.19 1mr8 h SER 86 CO 0.10 0.12 -0.32 1.41 -0.87 0.00 0.00 176.83 177.27 1mr8 n HIS 87 N -3.32 0.00 -1.59 4.77 8.25 -1.20 -4.94 115.22 117.19 1mr8 n HIS 87 Ca -0.00 0.00 -0.30 0.00 -0.26 0.00 0.00 57.72 57.15 1mr8 n HIS 87 Cb 0.34 -0.10 0.07 0.00 1.12 0.00 0.00 29.99 31.41 1mr8 n HIS 87 CO 0.00 0.00 0.00 -1.21 0.64 0.00 0.00 176.34 175.77 1mr8 s GLU 88 N -2.52 2.59 0.50 -0.41 2.02 -0.96 -5.08 118.70 114.83 1mr8 s GLU 88 Ca 0.22 0.78 0.07 0.00 0.02 0.00 0.00 54.97 56.06 1mr8 s GLU 88 Cb 0.19 -1.96 0.02 0.00 0.10 0.00 0.00 34.13 32.48 1mr8 s GLU 88 CO 0.54 -1.30 0.47 -1.21 0.02 0.00 0.00 175.26 173.79 1mr8 s GLU 89 N -5.12 2.39 0.00 1.61 8.01 -1.26 -5.07 118.70 119.26 1mr8 s GLU 89 Ca 0.59 -1.74 0.11 0.00 0.01 0.00 0.00 54.97 53.94 1mr8 s GLU 89 Cb -0.14 -2.33 0.67 0.00 -4.31 0.00 0.00 34.13 28.02 1mr8 s GLU 89 CO 0.54 -0.49 1.11 -1.13 0.01 0.00 0.00 175.26 175.30