#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3mhs n ALA 6 N 0.00 2.40 0.27 1.79 0.00 -1.26 -3.79 120.51 119.92 3mhs n ALA 6 Ca 0.00 -1.18 0.16 0.00 0.00 0.00 0.00 53.44 52.42 3mhs n ALA 6 Cb 0.00 -0.93 0.72 0.00 0.00 0.00 0.00 19.45 19.23 3mhs n ALA 6 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 177.50 176.94 3mhs h GLN 7 N 4.18 0.00 -0.21 0.00 3.07 -2.05 -3.29 115.11 116.80 3mhs h GLN 7 Ca 0.00 0.00 0.03 0.00 0.09 0.00 0.00 58.65 58.77 3mhs h GLN 7 Cb 0.95 0.00 -0.03 0.00 0.08 0.00 0.00 27.48 28.48 3mhs h GLN 7 CO 0.00 0.06 0.02 1.25 0.09 0.00 0.00 178.83 180.25 3mhs h LEU 8 N 0.00 -0.04 -0.12 0.06 5.85 -2.00 -0.10 115.31 118.97 3mhs h LEU 8 Ca -0.00 0.04 0.03 0.00 0.84 0.00 0.00 57.88 58.79 3mhs h LEU 8 Cb 0.47 0.07 -0.03 0.00 0.37 0.00 0.00 40.66 41.53 3mhs h LEU 8 CO 0.01 0.01 -0.07 0.11 -0.34 0.00 0.00 178.44 178.15 3mhs h LYS 9 N 0.09 -0.07 -0.91 1.25 1.57 -1.87 0.10 116.57 116.73 3mhs h LYS 9 Ca 0.10 0.00 -0.00 0.00 -1.87 0.00 0.00 60.65 58.88 3mhs h LYS 9 Cb 0.11 0.02 -0.04 0.00 0.08 0.00 0.00 32.23 32.39 3mhs h LYS 9 CO -0.15 -0.05 0.56 0.66 -0.57 0.00 0.00 179.45 179.91 3mhs h SER 10 N -0.07 1.08 0.31 0.86 4.64 -1.68 -1.16 113.55 117.52 3mhs h SER 10 Ca 0.07 -0.06 -0.00 0.00 -0.47 0.00 0.00 61.79 61.33 3mhs h SER 10 Cb 0.18 -0.27 -0.01 0.00 -0.31 0.00 0.00 62.40 61.98 3mhs h SER 10 CO -0.17 0.82 -0.25 1.56 -0.87 0.00 0.00 176.83 177.93 3mhs h GLN 11 N 1.25 -0.55 -0.69 4.77 1.08 -0.28 -1.39 115.11 119.31 3mhs h GLN 11 Ca 0.33 0.04 0.07 0.00 -1.45 0.00 0.00 58.65 57.63 3mhs h GLN 11 Cb -0.08 0.12 -0.06 0.00 -0.05 0.00 0.00 27.48 27.42 3mhs h GLN 11 CO -0.06 -0.36 0.38 0.82 -0.95 0.00 0.00 178.83 178.65 3mhs h ILE 12 N -0.57 0.95 -0.73 2.54 2.04 -0.58 -2.18 117.51 118.98 3mhs h ILE 12 Ca -0.02 -0.24 -0.03 0.00 1.00 0.00 0.00 64.86 65.57 3mhs h ILE 12 Cb 0.50 0.20 -0.03 0.00 -0.74 0.00 0.00 36.82 36.75 3mhs h ILE 12 CO -0.02 0.13 0.33 1.56 0.00 0.00 0.00 178.15 180.15 3mhs h GLN 13 N 0.69 1.07 -0.28 2.37 4.20 -1.06 -1.16 115.11 120.93 3mhs h GLN 13 Ca 0.32 -0.17 0.01 0.00 0.06 0.00 0.00 58.65 58.87 3mhs h GLN 13 Cb 0.23 -0.19 -0.02 0.00 0.30 0.00 0.00 27.48 27.80 3mhs h GLN 13 CO -0.20 0.85 0.15 0.37 -0.67 0.00 0.00 178.83 179.33 3mhs h GLN 14 N 1.03 0.31 -0.45 1.46 5.75 -0.84 -1.46 115.11 120.91 3mhs h GLN 14 Ca 0.25 -0.02 0.05 0.00 -0.15 0.00 0.00 58.65 58.78 3mhs h GLN 14 Cb 0.15 -0.07 -0.05 0.00 1.07 0.00 0.00 27.48 28.58 3mhs h GLN 14 CO -0.03 0.21 0.19 -0.92 -2.65 0.00 0.00 178.83 175.62 3mhs h TYR 15 N 0.32 0.34 -0.87 3.99 3.20 -1.17 -0.55 116.97 122.23 3mhs h TYR 15 Ca 0.11 0.02 0.07 0.00 3.14 0.00 0.00 58.73 62.07 3mhs h TYR 15 Cb 0.01 -0.08 -0.06 0.00 1.54 0.00 0.00 36.73 38.13 3mhs h TYR 15 CO -0.08 0.14 0.53 -0.07 -1.64 0.00 0.00 178.16 177.04 3mhs h LEU 16 N 0.38 0.82 -0.15 2.82 3.38 -0.92 -0.69 115.31 120.95 3mhs h LEU 16 Ca 0.20 0.02 -0.05 0.00 0.09 0.00 0.00 57.88 58.15 3mhs h LEU 16 Cb 0.17 -0.15 -0.00 0.00 0.09 0.00 0.00 40.66 40.77 3mhs h LEU 16 CO -0.18 0.51 -0.11 0.58 0.09 0.00 0.00 178.44 179.32 3mhs h VAL 17 N 0.95 1.33 -0.09 1.22 2.07 -0.90 0.94 116.25 121.78 3mhs h VAL 17 Ca 0.39 -1.22 -0.06 0.00 0.82 0.00 0.00 66.70 66.62 3mhs h VAL 17 Cb 0.22 1.81 -0.01 0.00 -1.52 0.00 0.00 31.29 31.79 3mhs h VAL 17 CO -0.19 0.36 -0.23 -0.33 0.02 0.00 0.00 177.57 177.20 3mhs h GLU 18 N -0.01 0.15 0.00 1.57 5.08 -0.91 -2.74 114.58 117.73 3mhs h GLU 18 Ca 0.03 -0.04 0.00 0.00 -1.00 0.00 0.00 59.36 58.35 3mhs h GLU 18 Cb 0.62 -0.02 0.00 0.00 0.50 0.00 0.00 28.75 29.85 3mhs h GLU 18 CO 0.03 0.38 0.00 -1.13 -1.00 0.00 0.00 179.01 177.29 3mhs n SER 19 N -4.21 0.43 0.00 1.42 3.41 -0.28 -4.90 113.62 109.49 3mhs n SER 19 Ca -0.01 0.56 0.00 0.00 -0.26 0.00 0.00 58.87 59.16 3mhs n SER 19 Cb 0.32 -0.67 0.00 0.00 -0.26 0.00 0.00 64.21 63.60 3mhs n SER 19 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3mhs n GLY 20 N 0.92 1.45 0.15 5.00 0.00 -1.03 -4.92 105.19 106.76 3mhs n GLY 20 Ca 0.05 0.00 0.04 0.00 0.00 0.00 0.00 46.02 46.11 3mhs n GLY 20 CO 0.00 0.00 0.00 3.43 0.00 0.00 0.00 173.32 176.75 3mhs h ASN 21 N 0.00 0.00 -0.56 1.61 2.35 -1.63 -3.05 115.58 114.30 3mhs h ASN 21 Ca 0.00 0.00 -0.01 0.00 -0.55 0.00 0.00 56.30 55.74 3mhs h ASN 21 Cb 0.00 0.00 -0.03 0.00 0.05 0.00 0.00 38.32 38.34 3mhs h ASN 21 CO 0.00 0.40 0.31 0.22 -1.65 0.00 0.00 177.43 176.70 3mhs h TYR 22 N 0.00 0.77 -0.39 1.19 3.20 -1.12 -1.20 116.97 119.42 3mhs h TYR 22 Ca -0.01 -0.02 0.04 0.00 3.14 0.00 0.00 58.73 61.88 3mhs h TYR 22 Cb 1.31 -0.25 -0.04 0.00 1.54 0.00 0.00 36.73 39.30 3mhs h TYR 22 CO 0.00 0.57 0.17 0.93 -1.64 0.00 0.00 178.16 178.18 3mhs h GLU 23 N 0.76 0.34 -0.75 1.82 5.08 -1.80 0.24 114.58 120.26 3mhs h GLU 23 Ca 0.20 -0.02 0.02 0.00 -1.00 0.00 0.00 59.36 58.56 3mhs h GLU 23 Cb 0.05 -0.08 -0.04 0.00 0.50 0.00 0.00 28.75 29.18 3mhs h GLU 23 CO -0.03 0.22 0.48 -0.07 -1.00 0.00 0.00 179.01 178.62 3mhs h LEU 24 N 0.35 0.82 0.11 1.33 3.38 -1.34 0.10 115.31 120.06 3mhs h LEU 24 Ca 0.17 -0.01 -0.01 0.00 0.09 0.00 0.00 57.88 58.12 3mhs h LEU 24 Cb 0.11 -0.19 0.00 0.00 0.09 0.00 0.00 40.66 40.67 3mhs h LEU 24 CO -0.14 0.58 -0.05 0.40 0.09 0.00 0.00 178.44 179.31 3mhs h ILE 25 N 0.97 1.06 -0.52 1.22 2.04 -0.98 -1.18 117.51 120.11 3mhs h ILE 25 Ca 0.29 -0.76 0.03 0.00 1.00 0.00 0.00 64.86 65.42 3mhs h ILE 25 Cb -0.04 1.53 -0.04 0.00 -0.74 0.00 0.00 36.82 37.54 3mhs h ILE 25 CO -0.09 0.18 0.31 -1.28 0.00 0.00 0.00 178.15 177.27 3mhs h SER 26 N -0.51 0.50 -0.36 1.72 0.87 -0.84 -0.96 113.55 113.96 3mhs h SER 26 Ca -0.02 0.01 -0.08 0.00 -1.23 0.00 0.00 61.79 60.47 3mhs h SER 26 Cb 0.41 -0.10 -0.01 0.00 -0.44 0.00 0.00 62.40 62.26 3mhs h SER 26 CO 0.03 0.35 -0.09 0.78 -0.53 0.00 0.00 176.83 177.37 3mhs h ASN 27 N 0.61 0.70 -0.42 6.23 -0.26 -1.01 -1.54 115.58 119.91 3mhs h ASN 27 Ca 0.21 -0.36 -0.05 0.00 -0.56 0.00 0.00 56.30 55.54 3mhs h ASN 27 Cb 0.03 -0.19 -0.02 0.00 -1.06 0.00 0.00 38.32 37.09 3mhs h ASN 27 CO -0.10 0.90 0.05 -0.33 -1.06 0.00 0.00 177.43 176.89 3mhs h GLU 28 N 0.49 0.70 -0.06 0.81 4.39 -1.06 -0.90 114.58 118.95 3mhs h GLU 28 Ca 0.09 -0.20 0.03 0.00 0.34 0.00 0.00 59.36 59.62 3mhs h GLU 28 Cb 0.59 -0.08 -0.03 0.00 -0.10 0.00 0.00 28.75 29.14 3mhs h GLU 28 CO 0.04 0.75 -0.10 1.25 -1.16 0.00 0.00 179.01 179.78 3mhs h LEU 29 N 0.55 -0.31 -0.50 1.33 5.85 -1.14 -0.89 115.31 120.20 3mhs h LEU 29 Ca 0.13 0.06 0.04 0.00 0.84 0.00 0.00 57.88 58.94 3mhs h LEU 29 Cb 0.40 0.15 -0.04 0.00 0.37 0.00 0.00 40.66 41.53 3mhs h LEU 29 CO 0.01 -0.14 0.27 0.11 -0.34 0.00 0.00 178.44 178.34 3mhs h LYS 30 N -0.15 0.51 -0.76 1.25 1.57 -1.12 -1.46 116.57 116.41 3mhs h LYS 30 Ca 0.06 -0.03 -0.01 0.00 -1.87 0.00 0.00 60.65 58.80 3mhs h LYS 30 Cb 0.23 -0.12 -0.04 0.00 0.08 0.00 0.00 32.23 32.39 3mhs h LYS 30 CO -0.15 0.34 0.42 0.00 -0.57 0.00 0.00 179.45 179.49 3mhs h ALA 31 N 1.25 0.97 -0.21 3.86 0.00 -0.89 -0.84 119.26 123.40 3mhs h ALA 31 Ca 0.21 -0.11 -0.02 0.00 0.00 0.00 0.00 54.91 54.99 3mhs h ALA 31 Cb 0.09 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 17.57 3mhs h ALA 31 CO -0.13 0.47 0.06 0.00 0.00 0.00 0.00 179.25 179.65 3mhs h ARG 32 N 1.05 0.33 -0.35 0.00 3.08 -0.80 -1.90 114.38 115.77 3mhs h ARG 32 Ca 0.27 -0.08 -0.08 0.00 0.07 0.00 0.00 59.98 60.16 3mhs h ARG 32 Cb 0.02 -0.04 -0.02 0.00 0.08 0.00 0.00 29.97 30.01 3mhs h ARG 32 CO -0.04 0.44 -0.13 -0.07 -1.07 0.00 0.00 179.97 179.10 3mhs h LEU 33 N 0.16 0.60 0.16 3.04 3.38 -1.07 -1.84 115.31 119.74 3mhs h LEU 33 Ca 0.07 -0.17 -0.01 0.00 0.09 0.00 0.00 57.88 57.86 3mhs h LEU 33 Cb 0.26 -0.16 0.00 0.00 0.09 0.00 0.00 40.66 40.85 3mhs h LEU 33 CO -0.00 0.76 -0.08 0.25 0.09 0.00 0.00 178.44 179.46 3mhs h LEU 34 N 0.56 -0.18 -1.20 1.67 5.85 -1.09 -0.75 115.31 120.17 3mhs h LEU 34 Ca 0.10 -0.16 -0.06 0.00 0.84 0.00 0.00 57.88 58.60 3mhs h LEU 34 Cb 0.55 0.05 -0.02 0.00 0.37 0.00 0.00 40.66 41.61 3mhs h LEU 34 CO 0.03 0.05 -0.10 1.56 -0.34 0.00 0.00 178.44 179.65 3mhs h GLN 35 N -0.41 0.43 -0.07 1.25 4.20 -1.20 -2.02 115.11 117.29 3mhs h GLN 35 Ca -0.02 -0.11 0.00 0.00 0.06 0.00 0.00 58.65 58.58 3mhs h GLN 35 Cb 0.32 -0.05 0.00 0.00 0.30 0.00 0.00 27.48 28.05 3mhs h GLN 35 CO 0.04 0.54 0.00 -0.85 -0.67 0.00 0.00 178.83 177.88 3mhs n GLU 36 N -4.24 1.35 -0.75 1.46 0.28 -0.70 -4.91 120.64 113.13 3mhs n GLU 36 Ca 0.00 -0.53 0.00 0.00 -0.16 0.00 0.00 57.16 56.48 3mhs n GLU 36 Cb 0.29 -1.35 0.00 0.00 1.43 0.00 0.00 31.44 31.81 3mhs n GLU 36 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 177.13 177.38 3mhs n GLY 37 N 0.96 0.75 0.30 -1.84 0.00 -0.76 -4.96 105.19 99.64 3mhs n GLY 37 Ca 0.15 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 46.08 3mhs n GLY 37 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 173.32 173.07 3mhs h TRP 38 N 0.00 1.13 -0.33 1.61 7.01 -1.34 -1.38 115.95 122.66 3mhs h TRP 38 Ca 0.00 -0.22 0.02 0.00 2.11 0.00 0.00 58.89 60.79 3mhs h TRP 38 Cb 0.00 -0.29 -0.02 0.00 -2.10 0.00 0.00 29.16 26.75 3mhs h TRP 38 CO 0.00 1.04 0.18 0.28 -2.79 0.00 0.00 178.44 177.15 3mhs h VAL 39 N 0.92 1.02 -0.09 2.65 2.07 -1.82 -0.76 116.25 120.24 3mhs h VAL 39 Ca 0.15 -0.13 -0.16 0.00 0.82 0.00 0.00 66.70 67.38 3mhs h VAL 39 Cb 0.64 0.61 -0.01 0.00 -1.52 0.00 0.00 31.29 31.01 3mhs h VAL 39 CO 0.04 0.07 -0.62 0.44 0.02 0.00 0.00 177.57 177.52 3mhs h ASP 40 N 0.38 0.36 -0.93 0.57 3.32 -1.85 -2.46 116.42 115.80 3mhs h ASP 40 Ca 0.13 -0.21 0.01 0.00 0.02 0.00 0.00 57.03 56.98 3mhs h ASP 40 Cb 0.02 -0.11 -0.05 0.00 0.22 0.00 0.00 39.33 39.41 3mhs h ASP 40 CO -0.07 0.89 0.62 0.11 -1.72 0.00 0.00 179.24 179.07 3mhs h LYS 41 N 0.23 1.21 -0.14 3.56 1.57 -0.93 -1.47 116.57 120.59 3mhs h LYS 41 Ca -0.01 -0.07 -0.14 0.00 -1.87 0.00 0.00 60.65 58.56 3mhs h LYS 41 Cb 1.15 -0.27 -0.01 0.00 0.08 0.00 0.00 32.23 33.18 3mhs h LYS 41 CO 0.10 0.80 -0.51 0.28 -0.57 0.00 0.00 179.45 179.55 3mhs h VAL 42 N 1.25 1.34 -0.78 0.50 2.07 -0.86 0.51 116.25 120.27 3mhs h VAL 42 Ca 0.35 -1.76 -0.03 0.00 0.82 0.00 0.00 66.70 66.07 3mhs h VAL 42 Cb -0.12 1.79 -0.04 0.00 -1.52 0.00 0.00 31.29 31.40 3mhs h VAL 42 CO -0.08 0.54 0.36 0.11 0.02 0.00 0.00 177.57 178.52 3mhs h LYS 43 N 0.31 1.14 -0.26 1.57 1.57 -1.14 -1.19 116.57 118.57 3mhs h LYS 43 Ca 0.01 -0.18 -0.13 0.00 -1.87 0.00 0.00 60.65 58.48 3mhs h LYS 43 Cb 1.01 -0.20 -0.00 0.00 0.08 0.00 0.00 32.23 33.12 3mhs h LYS 43 CO 0.09 0.89 -0.35 -0.44 -0.57 0.00 0.00 179.45 179.07 3mhs h ASP 44 N 1.11 0.76 -0.74 0.86 3.32 -0.78 -1.82 116.42 119.12 3mhs h ASP 44 Ca 0.27 -0.50 0.07 0.00 0.02 0.00 0.00 57.03 56.88 3mhs h ASP 44 Cb 0.14 -0.21 -0.06 0.00 0.22 0.00 0.00 39.33 39.42 3mhs h ASP 44 CO -0.03 1.11 0.43 0.25 -1.72 0.00 0.00 179.24 179.28 3mhs h LEU 45 N 0.42 0.64 -0.48 1.55 5.85 -0.89 -1.23 115.31 121.18 3mhs h LEU 45 Ca 0.03 0.03 -0.07 0.00 0.84 0.00 0.00 57.88 58.71 3mhs h LEU 45 Cb 0.93 -0.10 -0.02 0.00 0.37 0.00 0.00 40.66 41.84 3mhs h LEU 45 CO 0.08 0.40 0.03 0.74 -0.34 0.00 0.00 178.44 179.35 3mhs h THR 46 N 0.77 1.26 -0.72 1.05 2.02 -1.00 -1.09 112.91 115.20 3mhs h THR 46 Ca 0.34 -1.02 -0.04 0.00 0.77 0.00 0.00 66.41 66.45 3mhs h THR 46 Cb 0.22 0.97 -0.03 0.00 -1.74 0.00 0.00 68.15 67.57 3mhs h THR 46 CO -0.19 0.36 0.28 0.11 0.37 0.00 0.00 175.52 176.44 3mhs h LYS 47 N 0.69 1.08 -0.46 6.66 1.79 -1.07 -0.95 116.57 124.31 3mhs h LYS 47 Ca 0.14 -0.20 -0.01 0.00 -2.18 0.00 0.00 60.65 58.39 3mhs h LYS 47 Cb 0.47 -0.17 -0.02 0.00 -1.58 0.00 0.00 32.23 30.93 3mhs h LYS 47 CO 0.02 0.89 0.23 1.03 -1.08 0.00 0.00 179.45 180.54 3mhs h SER 48 N 1.03 0.59 -0.49 0.86 0.87 -0.98 -1.55 113.55 113.88 3mhs h SER 48 Ca 0.24 -0.12 -0.11 0.00 -1.23 0.00 0.00 61.79 60.57 3mhs h SER 48 Cb 0.23 -0.15 -0.02 0.00 -0.44 0.00 0.00 62.40 62.02 3mhs h SER 48 CO -0.02 0.54 -0.10 -0.33 -0.53 0.00 0.00 176.83 176.39 3mhs h GLU 49 N 0.60 0.97 -0.80 2.24 4.39 -0.94 0.05 114.58 121.08 3mhs h GLU 49 Ca 0.16 -0.34 0.02 0.00 0.34 0.00 0.00 59.36 59.53 3mhs h GLU 49 Cb 0.10 -0.07 -0.04 0.00 -0.10 0.00 0.00 28.75 28.64 3mhs h GLU 49 CO -0.02 1.01 0.53 0.52 -1.16 0.00 0.00 179.01 179.89 3mhs h MET 50 N 0.87 1.02 -0.05 2.33 2.86 -0.99 -0.16 114.93 120.80 3mhs h MET 50 Ca 0.14 -0.06 -0.21 0.00 -2.06 0.00 0.00 59.70 57.51 3mhs h MET 50 Cb 0.65 -0.23 0.00 0.00 0.06 0.00 0.00 31.60 32.08 3mhs h MET 50 CO 0.04 0.67 -0.84 -0.91 1.06 0.00 0.00 176.91 176.94 3mhs h ASN 51 N 1.05 0.59 -0.28 1.22 2.35 -0.63 0.67 115.58 120.55 3mhs h ASN 51 Ca 0.31 -0.43 -0.18 0.00 -0.55 0.00 0.00 56.30 55.44 3mhs h ASN 51 Cb -0.06 -0.18 -0.00 0.00 0.05 0.00 0.00 38.32 38.13 3mhs h ASN 51 CO -0.08 1.20 -0.54 0.40 -1.65 0.00 0.00 177.43 176.77 3mhs h ILE 52 N 0.30 1.27 -0.02 2.81 2.04 -0.80 -3.21 117.51 119.91 3mhs h ILE 52 Ca -0.06 -1.72 0.00 0.00 1.00 0.00 0.00 64.86 64.08 3mhs h ILE 52 Cb 1.45 1.61 0.00 0.00 -0.74 0.00 0.00 36.82 39.14 3mhs h ILE 52 CO 0.15 0.56 -0.29 0.59 0.00 0.00 0.00 178.15 179.16 3mhs n ASN 53 N -4.01 1.89 -3.79 1.72 3.02 -0.09 -4.98 115.26 109.03 3mhs n ASN 53 Ca -0.04 -1.44 -0.24 0.00 -0.03 0.00 0.00 54.58 52.83 3mhs n ASN 53 Cb 0.62 0.26 0.01 0.00 -0.61 0.00 0.00 39.78 40.06 3mhs n ASN 53 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 3mhs n GLU 54 N 0.08 -3.70 -3.65 3.52 1.02 0.19 -4.96 120.64 113.14 3mhs n GLU 54 Ca 0.12 0.52 -0.15 0.00 -0.02 0.00 0.00 57.16 57.63 3mhs n GLU 54 Cb 0.45 -4.79 -0.08 0.00 -0.02 0.00 0.00 31.44 27.00 3mhs n GLU 54 CO 0.00 0.00 0.00 0.45 1.18 0.00 0.00 177.13 178.76 3mhs s SER 55 N -4.23 -0.55 -0.07 1.62 0.15 -0.97 -5.01 113.70 104.64 3mhs s SER 55 Ca 0.08 0.85 0.11 0.00 0.70 0.00 0.00 55.95 57.68 3mhs s SER 55 Cb -0.02 0.84 0.27 0.00 -1.71 0.00 0.00 66.02 65.40 3mhs s SER 55 CO 0.85 -0.36 1.20 0.35 1.20 0.00 0.00 173.24 176.48 3mhs n THR 56 N 1.97 1.50 -2.05 6.45 -2.24 -1.26 -4.45 114.28 114.19 3mhs n THR 56 Ca -0.17 -1.48 -0.42 0.00 -2.27 0.00 0.00 64.05 59.71 3mhs n THR 56 Cb 0.56 0.16 -0.03 0.00 -2.10 0.00 0.00 70.33 68.93 3mhs n THR 56 CO 0.00 0.00 0.00 0.21 -0.57 0.00 0.00 175.07 174.71 3mhs s ASN 57 N -1.62 6.70 0.16 3.42 2.47 -1.26 -4.89 114.94 119.92 3mhs s ASN 57 Ca 0.23 2.20 -0.12 0.00 0.42 0.00 0.00 52.86 55.59 3mhs s ASN 57 Cb 0.17 -2.54 0.05 0.00 -1.45 0.00 0.00 41.25 37.49 3mhs s ASN 57 CO 0.07 -0.89 1.69 0.15 -3.72 0.00 0.00 177.10 174.40 3mhs h PHE 58 N 9.18 0.91 -0.21 0.43 3.57 -1.98 -0.71 116.94 128.12 3mhs h PHE 58 Ca -0.38 -0.09 -0.02 0.00 3.53 0.00 0.00 57.97 61.00 3mhs h PHE 58 Cb 1.17 -0.26 -0.01 0.00 2.79 0.00 0.00 35.95 39.64 3mhs h PHE 58 CO 0.86 0.77 0.06 1.15 -2.23 0.00 0.00 178.31 178.92 3mhs h THR 59 N 0.78 1.20 -0.16 4.41 2.02 -1.99 0.31 112.91 119.48 3mhs h THR 59 Ca 0.18 -0.63 -0.16 0.00 0.77 0.00 0.00 66.41 66.58 3mhs h THR 59 Cb 0.29 1.21 -0.01 0.00 -1.74 0.00 0.00 68.15 67.91 3mhs h THR 59 CO -0.00 0.20 -0.56 0.06 0.37 0.00 0.00 175.52 175.59 3mhs h GLN 60 N 0.16 0.48 -0.33 6.66 3.07 -1.94 -2.61 115.11 120.60 3mhs h GLN 60 Ca 0.07 -0.31 -0.11 0.00 0.09 0.00 0.00 58.65 58.39 3mhs h GLN 60 Cb 0.25 0.04 -0.01 0.00 0.08 0.00 0.00 27.48 27.84 3mhs h GLN 60 CO -0.00 0.91 -0.23 0.82 0.09 0.00 0.00 178.83 180.42 3mhs h ILE 61 N 0.37 1.29 -0.69 1.86 1.08 -1.01 -3.04 117.51 117.36 3mhs h ILE 61 Ca 0.00 -1.38 0.03 0.00 -0.39 0.00 0.00 64.86 63.13 3mhs h ILE 61 Cb 1.09 1.46 -0.04 0.00 -3.07 0.00 0.00 36.82 36.27 3mhs h ILE 61 CO 0.10 0.45 0.46 0.25 -0.69 0.00 0.00 178.15 178.71 3mhs h LEU 62 N 0.50 0.73 -2.04 1.44 5.85 -0.90 -1.26 115.31 119.64 3mhs h LEU 62 Ca 0.06 -0.01 -0.01 0.00 0.84 0.00 0.00 57.88 58.76 3mhs h LEU 62 Cb 0.79 -0.17 -0.00 0.00 0.37 0.00 0.00 40.66 41.65 3mhs h LEU 62 CO 0.06 0.51 -0.04 0.77 -0.34 0.00 0.00 178.44 179.40 3mhs h SER 63 N 0.85 0.00 0.07 1.25 4.64 -1.34 0.19 113.55 119.21 3mhs h SER 63 Ca 0.27 0.00 -0.37 0.00 -0.47 0.00 0.00 61.79 61.22 3mhs h SER 63 Cb 0.03 0.00 -0.06 0.00 -0.31 0.00 0.00 62.40 62.06 3mhs h SER 63 CO -0.07 0.04 -2.30 0.35 -0.87 0.00 0.00 176.83 173.98 3mhs n THR 64 N -4.27 1.49 -0.04 2.95 -2.24 -0.96 -4.50 114.28 106.70 3mhs n THR 64 Ca -0.03 -0.73 -0.14 0.00 -2.27 0.00 0.00 64.05 60.88 3mhs n THR 64 Cb 0.13 -0.99 -0.09 0.00 -2.10 0.00 0.00 70.33 67.28 3mhs n THR 64 CO 0.00 0.00 0.00 0.58 -0.57 0.00 0.00 175.07 175.08 3mhs h VAL 65 N 0.01 1.40 0.14 2.28 2.07 -0.96 -3.33 116.25 117.85 3mhs h VAL 65 Ca -0.51 -1.43 -0.00 0.00 0.82 0.00 0.00 66.70 65.57 3mhs h VAL 65 Cb 2.08 2.16 -0.00 0.00 -1.52 0.00 0.00 31.29 34.00 3mhs h VAL 65 CO 0.00 0.40 -0.09 -0.08 0.02 0.00 0.00 177.57 177.82 3mhs h GLU 66 N -0.23 -0.23 -0.88 1.57 4.81 -1.21 0.12 114.58 118.54 3mhs h GLU 66 Ca 0.00 0.02 0.09 0.00 -0.13 0.00 0.00 59.36 59.34 3mhs h GLU 66 Cb 0.72 0.05 -0.07 0.00 0.63 0.00 0.00 28.75 30.08 3mhs h GLU 66 CO 0.03 -0.15 0.53 -1.35 -0.73 0.00 0.00 179.01 177.34 3mhs h PRO 67 N -0.23 0.87 -0.19 0.92 0.11 -1.78 -1.13 132.00 130.56 3mhs h PRO 67 Ca -0.01 -0.05 -0.06 0.00 0.11 0.00 0.00 66.00 65.99 3mhs h PRO 67 Cb 0.20 -0.20 -0.00 0.00 0.11 0.00 0.00 31.00 31.11 3mhs h PRO 67 CO 0.01 0.57 -0.12 -0.22 -0.21 0.00 0.00 178.00 178.03 3mhs h LYS 68 N 0.89 0.41 -0.88 1.05 1.63 -1.51 -2.55 116.57 115.61 3mhs h LYS 68 Ca 0.42 -0.19 0.08 0.00 -0.85 0.00 0.00 60.65 60.11 3mhs h LYS 68 Cb 0.34 -0.01 -0.06 0.00 -0.60 0.00 0.00 32.23 31.90 3mhs h LYS 68 CO -0.23 0.73 0.57 0.00 -3.45 0.00 0.00 179.45 177.06 3mhs h ALA 69 N 0.67 1.61 -0.46 5.00 0.00 -0.35 -0.65 119.26 125.08 3mhs h ALA 69 Ca 0.04 -0.01 -0.08 0.00 0.00 0.00 0.00 54.91 54.85 3mhs h ALA 69 Cb 0.62 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 18.17 3mhs h ALA 69 CO 0.03 0.23 -0.05 -0.07 0.00 0.00 0.00 179.25 179.39 3mhs h LEU 70 N 0.91 0.78 -1.02 0.00 3.38 -1.09 -2.70 115.31 115.57 3mhs h LEU 70 Ca 0.40 -0.21 -0.10 0.00 0.09 0.00 0.00 57.88 58.05 3mhs h LEU 70 Cb 0.33 -0.21 -0.01 0.00 0.09 0.00 0.00 40.66 40.86 3mhs h LEU 70 CO -0.16 0.87 -0.48 -0.33 0.09 0.00 0.00 178.44 178.43 3mhs h GLU 71 N 0.73 0.01 0.00 1.13 5.08 -0.74 -3.09 114.58 117.70 3mhs h GLU 71 Ca 0.13 -0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.49 3mhs h GLU 71 Cb 0.52 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.77 3mhs h GLU 71 CO 0.03 0.49 0.00 -1.33 -1.00 0.00 0.00 179.01 177.20 3mhs n MET 72 N -3.96 0.17 -1.79 2.33 2.81 -0.50 -4.75 117.12 111.41 3mhs n MET 72 Ca -0.02 0.36 -0.42 0.00 -1.81 0.00 0.00 57.70 55.81 3mhs n MET 72 Cb 0.50 -1.79 -0.03 0.00 -0.71 0.00 0.00 33.22 31.19 3mhs n MET 72 CO 0.00 0.00 0.00 0.08 1.51 0.00 0.00 175.97 177.56 3mhs s VAL 73 N -3.23 2.97 0.58 2.03 1.01 -1.17 -4.93 120.40 117.66 3mhs s VAL 73 Ca 0.06 0.24 -0.19 0.00 0.00 0.00 0.00 61.98 62.08 3mhs s VAL 73 Cb 0.10 -3.15 -0.05 0.00 0.00 0.00 0.00 36.38 33.27 3mhs s VAL 73 CO 0.40 -0.01 1.06 -1.54 0.00 0.00 0.00 175.10 175.01 3mhs n SER 74 N 6.50 1.24 -0.30 3.32 3.41 -1.26 -4.84 113.62 121.68 3mhs n SER 74 Ca 0.18 0.86 -0.04 0.00 -0.26 0.00 0.00 58.87 59.60 3mhs n SER 74 Cb 0.40 -1.43 0.08 0.00 -0.26 0.00 0.00 64.21 63.00 3mhs n SER 74 CO 0.00 0.00 0.00 0.44 -0.16 0.00 0.00 175.04 175.32 3mhs h ASP 75 N 0.74 1.00 -0.23 4.04 3.32 -1.95 -2.19 116.42 121.16 3mhs h ASP 75 Ca -0.49 -0.07 0.05 0.00 0.02 0.00 0.00 57.03 56.55 3mhs h ASP 75 Cb 1.35 -0.25 -0.06 0.00 0.22 0.00 0.00 39.33 40.59 3mhs h ASP 75 CO 0.53 0.78 -0.13 -1.28 -1.72 0.00 0.00 179.24 177.41 3mhs h SER 76 N 1.14 -0.42 -0.58 6.45 0.87 -2.00 -1.60 113.55 117.41 3mhs h SER 76 Ca 0.30 0.10 -0.08 0.00 -1.23 0.00 0.00 61.79 60.87 3mhs h SER 76 Cb -0.04 0.23 -0.02 0.00 -0.44 0.00 0.00 62.40 62.13 3mhs h SER 76 CO -0.05 -0.16 0.04 0.74 -0.53 0.00 0.00 176.83 176.87 3mhs h THR 77 N -0.10 1.26 0.51 2.23 2.02 -1.88 -2.03 112.91 114.91 3mhs h THR 77 Ca 0.13 -1.07 -0.02 0.00 0.77 0.00 0.00 66.41 66.21 3mhs h THR 77 Cb 0.29 0.81 0.00 0.00 -1.74 0.00 0.00 68.15 67.52 3mhs h THR 77 CO -0.30 0.39 -0.26 -0.09 0.37 0.00 0.00 175.52 175.63 3mhs h ARG 78 N 0.89 -0.68 0.00 6.66 2.43 -1.04 -1.90 114.38 120.75 3mhs h ARG 78 Ca 0.17 0.05 -0.08 0.00 -0.81 0.00 0.00 59.98 59.31 3mhs h ARG 78 Cb 0.49 0.15 -0.01 0.00 -0.42 0.00 0.00 29.97 30.19 3mhs h ARG 78 CO 0.02 -0.45 -0.36 1.05 -1.51 0.00 0.00 179.97 178.72 3mhs h GLU 79 N -0.70 0.00 -0.08 0.20 4.11 -1.32 -0.80 114.58 115.99 3mhs h GLU 79 Ca -0.07 0.00 -0.20 0.00 0.07 0.00 0.00 59.36 59.16 3mhs h GLU 79 Cb 0.55 0.00 0.01 0.00 0.50 0.00 0.00 28.75 29.81 3mhs h GLU 79 CO 0.10 0.36 -0.73 1.15 0.07 0.00 0.00 179.01 179.96 3mhs h THR 80 N 0.00 1.33 -0.16 -1.06 2.02 -1.23 -2.04 112.91 111.76 3mhs h THR 80 Ca -0.00 -2.01 -0.22 0.00 0.77 0.00 0.00 66.41 64.95 3mhs h THR 80 Cb 0.77 2.25 0.01 0.00 -1.74 0.00 0.00 68.15 69.44 3mhs h THR 80 CO 0.05 0.62 -0.76 0.58 0.37 0.00 0.00 175.52 176.37 3mhs h VAL 81 N 0.27 1.28 -0.47 3.16 2.07 -1.29 -2.36 116.25 118.90 3mhs h VAL 81 Ca -0.07 -1.95 0.02 0.00 0.82 0.00 0.00 66.70 65.53 3mhs h VAL 81 Cb 1.38 1.97 -0.03 0.00 -1.52 0.00 0.00 31.29 33.09 3mhs h VAL 81 CO 0.15 0.62 0.27 -0.07 0.02 0.00 0.00 177.57 178.56 3mhs h LEU 82 N 0.54 0.43 -0.76 2.57 3.38 -1.21 -0.48 115.31 119.78 3mhs h LEU 82 Ca -0.05 0.01 0.09 0.00 0.09 0.00 0.00 57.88 58.02 3mhs h LEU 82 Cb 1.39 -0.08 -0.07 0.00 0.09 0.00 0.00 40.66 41.99 3mhs h LEU 82 CO 0.16 0.31 0.41 0.50 0.09 0.00 0.00 178.44 179.90 3mhs h LYS 83 N 0.54 0.68 -0.08 1.13 3.64 -1.19 0.70 116.57 121.99 3mhs h LYS 83 Ca 0.19 -0.04 -0.01 0.00 -1.27 0.00 0.00 60.65 59.52 3mhs h LYS 83 Cb 0.04 -0.15 -0.00 0.00 -0.41 0.00 0.00 32.23 31.70 3mhs h LYS 83 CO -0.10 0.45 -0.00 0.37 -2.27 0.00 0.00 179.45 177.90 3mhs h GLN 84 N 0.70 0.14 -0.63 1.90 4.15 -1.03 -1.85 115.11 118.48 3mhs h GLN 84 Ca 0.36 -0.04 0.07 0.00 0.77 0.00 0.00 58.65 59.81 3mhs h GLN 84 Cb 0.34 -0.01 -0.06 0.00 0.21 0.00 0.00 27.48 27.96 3mhs h GLN 84 CO -0.25 0.41 0.32 0.82 -1.93 0.00 0.00 178.83 178.20 3mhs h ILE 85 N -0.14 0.91 -0.73 2.39 2.04 -0.67 -2.25 117.51 119.06 3mhs h ILE 85 Ca 0.02 -0.20 -0.01 0.00 1.00 0.00 0.00 64.86 65.67 3mhs h ILE 85 Cb 0.34 0.27 -0.03 0.00 -0.74 0.00 0.00 36.82 36.66 3mhs h ILE 85 CO 0.00 0.11 0.41 0.03 0.00 0.00 0.00 178.15 178.70 3mhs h ARG 86 N 0.58 1.01 -0.53 2.37 3.08 -0.74 0.15 114.38 120.29 3mhs h ARG 86 Ca 0.30 -0.11 -0.01 0.00 0.07 0.00 0.00 59.98 60.22 3mhs h ARG 86 Cb 0.25 -0.20 -0.02 0.00 0.08 0.00 0.00 29.97 30.07 3mhs h ARG 86 CO -0.22 0.74 0.29 0.93 -1.07 0.00 0.00 179.97 180.64 3mhs h GLU 87 N 1.00 0.74 -0.13 0.04 5.08 -1.11 0.32 114.58 120.52 3mhs h GLU 87 Ca 0.26 -0.09 -0.10 0.00 -1.00 0.00 0.00 59.36 58.42 3mhs h GLU 87 Cb 0.02 -0.14 -0.01 0.00 0.50 0.00 0.00 28.75 29.11 3mhs h GLU 87 CO -0.04 0.58 -0.38 0.74 -1.00 0.00 0.00 179.01 178.91 3mhs h PHE 88 N 0.71 0.33 -0.14 4.33 0.04 -0.81 -3.02 116.94 118.39 3mhs h PHE 88 Ca 0.19 -0.08 -0.13 0.00 2.80 0.00 0.00 57.97 60.75 3mhs h PHE 88 Cb 0.05 -0.07 0.00 0.00 2.20 0.00 0.00 35.95 38.13 3mhs h PHE 88 CO -0.01 0.63 -0.40 -0.07 -0.60 0.00 0.00 178.31 177.85 3mhs h LEU 89 N 0.24 0.59 -0.60 1.54 3.38 -0.21 -3.10 115.31 117.15 3mhs h LEU 89 Ca 0.03 -0.59 0.00 0.00 0.09 0.00 0.00 57.88 57.40 3mhs h LEU 89 Cb 0.78 -0.17 0.00 0.00 0.09 0.00 0.00 40.66 41.36 3mhs h LEU 89 CO 0.06 1.08 0.00 -0.62 0.09 0.00 0.00 178.44 179.05 3mhs n GLU 90 N -4.29 0.07 -0.02 1.13 1.02 0.11 -1.55 120.64 117.10 3mhs n GLU 90 Ca -0.07 0.53 -0.13 0.00 -0.02 0.00 0.00 57.16 57.47 3mhs n GLU 90 Cb 0.54 -1.70 -0.10 0.00 -0.02 0.00 0.00 31.44 30.16 3mhs n GLU 90 CO 0.00 0.00 0.00 1.49 1.18 0.00 0.00 177.13 179.80 3mhs h GLU 91 N 0.00 0.05 0.00 3.49 4.81 -1.45 -3.40 114.58 118.08 3mhs h GLU 91 Ca 0.00 -0.03 -0.00 0.00 -0.13 0.00 0.00 59.36 59.20 3mhs h GLU 91 Cb 0.04 0.00 -0.00 0.00 0.63 0.00 0.00 28.75 29.42 3mhs h GLU 91 CO 0.00 0.58 -0.04 0.44 -0.73 0.00 0.00 179.01 179.26 3mhs n ILE 92 N -4.78 1.78 -4.82 2.32 -6.64 -0.59 -4.97 119.36 101.66 3mhs n ILE 92 Ca -0.08 -2.15 -0.26 0.00 -1.77 0.00 0.00 62.75 58.49 3mhs n ILE 92 Cb 0.30 -0.19 -0.15 0.00 -1.44 0.00 0.00 39.64 38.15 3mhs n ILE 92 CO 0.00 0.00 0.00 0.68 -1.77 0.00 0.00 176.55 175.46 3mhs s VAL 93 N -2.70 1.53 0.05 7.28 -7.23 -0.92 -5.11 120.40 113.30 3mhs s VAL 93 Ca 0.30 -0.93 -0.21 0.00 -1.81 0.00 0.00 61.98 59.33 3mhs s VAL 93 Cb 0.26 -1.29 -0.06 0.00 0.56 0.00 0.00 36.38 35.85 3mhs s VAL 93 CO 0.03 0.34 0.63 -1.81 -0.31 0.00 0.00 175.10 173.98 3mhs s ASP 94 N -0.69 7.09 0.00 4.85 1.01 -1.26 -4.84 116.67 122.82 3mhs s ASP 94 Ca 0.07 1.29 0.00 0.00 0.71 0.00 0.00 52.55 54.62 3mhs s ASP 94 Cb -0.08 -2.39 0.00 0.00 1.01 0.00 0.00 42.92 41.46 3mhs s ASP 94 CO 0.00 0.16 0.49 0.35 0.21 0.00 0.00 175.17 176.38