#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3m8e n HIS -14 N 0.00 1.05 -2.12 -1.40 8.25 -1.26 -4.66 115.22 115.09 3m8e n HIS -14 Ca 0.00 -0.78 -0.13 0.00 -0.26 0.00 0.00 57.72 56.55 3m8e n HIS -14 Cb 0.00 -0.29 0.06 0.00 1.12 0.00 0.00 29.99 30.88 3m8e n HIS -14 CO 0.00 0.00 0.00 -2.39 0.64 0.00 0.00 176.34 174.59 3m8e n HIS -13 N -0.08 1.86 -1.74 4.41 -0.00 -1.26 -5.51 115.22 112.90 3m8e n HIS -13 Ca 0.21 -1.99 -0.42 0.00 -0.00 0.00 0.00 57.72 55.52 3m8e n HIS -13 Cb 0.86 -0.29 -0.03 0.00 -0.00 0.00 0.00 29.99 30.52 3m8e n HIS -13 CO 0.00 0.00 0.00 -1.01 -0.00 0.00 0.00 176.34 175.33 3m8e s HIS -12 N -3.39 2.38 0.00 -1.40 0.09 -1.26 -5.42 115.29 106.30 3m8e s HIS -12 Ca 0.44 0.12 0.00 0.00 -0.00 0.00 0.00 55.06 55.61 3m8e s HIS -12 Cb 0.39 -4.14 0.00 0.00 -0.00 0.00 0.00 32.58 28.82 3m8e s HIS -12 CO -0.00 -4.60 0.00 0.34 -0.00 0.00 0.00 174.74 170.48 3m8e n PHE 6 N 5.21 0.00 -3.80 1.40 -0.00 -1.26 -5.27 117.46 113.74 3m8e n PHE 6 Ca 0.17 0.00 -0.13 0.00 -0.00 0.00 0.00 57.45 57.49 3m8e n PHE 6 Cb 0.38 0.00 -0.14 0.00 -0.00 0.00 0.00 39.48 39.72 3m8e n PHE 6 CO 0.00 0.00 0.00 -0.47 -0.00 0.00 0.00 176.76 176.29 3m8e s TYR 7 N -0.24 -0.11 -0.52 -5.13 5.04 -1.26 -5.12 117.35 110.02 3m8e s TYR 7 Ca 0.00 0.31 -0.22 0.00 -2.44 0.00 0.00 57.07 54.72 3m8e s TYR 7 Cb 0.00 -0.04 0.05 0.00 0.35 0.00 0.00 41.96 42.32 3m8e s TYR 7 CO 0.00 -0.09 0.78 0.99 -1.34 0.00 0.00 175.55 175.89 3m8e s THR 8 N 0.55 4.63 -0.14 4.34 2.01 -1.26 -5.03 115.64 120.74 3m8e s THR 8 Ca -0.04 -0.05 -0.15 0.00 0.31 0.00 0.00 61.69 61.75 3m8e s THR 8 Cb -0.06 -4.41 -0.04 0.00 0.01 0.00 0.00 72.50 68.00 3m8e s THR 8 CO -0.02 -0.93 0.36 -0.22 -0.69 0.00 0.00 174.62 173.12 3m8e s LEU 9 N 3.29 4.26 -0.74 4.42 2.96 -1.26 -5.03 118.68 126.57 3m8e s LEU 9 Ca 0.23 0.63 -0.23 0.00 -0.22 0.00 0.00 54.13 54.54 3m8e s LEU 9 Cb -0.15 -2.49 0.06 0.00 0.50 0.00 0.00 46.19 44.11 3m8e s LEU 9 CO 0.16 0.07 1.12 0.21 -1.32 0.00 0.00 176.35 176.59 3m8e s ASN 10 N 0.49 6.25 0.46 3.68 3.84 -1.26 -4.88 114.94 123.52 3m8e s ASN 10 Ca 0.20 -0.99 0.26 0.00 0.21 0.00 0.00 52.86 52.54 3m8e s ASN 10 Cb -0.14 -2.47 0.73 0.00 -0.55 0.00 0.00 41.25 38.82 3m8e s ASN 10 CO 0.06 -1.52 1.74 0.16 -2.79 0.00 0.00 177.10 174.75 3m8e h ILE 11 N 6.05 0.18 -0.59 -5.21 3.07 -1.99 -2.76 117.51 116.26 3m8e h ILE 11 Ca -0.19 -0.99 -0.02 0.00 1.55 0.00 0.00 64.86 65.21 3m8e h ILE 11 Cb 1.05 1.85 -0.03 0.00 -0.27 0.00 0.00 36.82 39.43 3m8e h ILE 11 CO 1.23 0.09 0.30 0.00 -1.05 0.00 0.00 178.15 178.71 3m8e h ALA 12 N 1.91 0.76 -0.26 0.16 0.00 -1.96 0.18 119.26 120.04 3m8e h ALA 12 Ca -0.00 -0.12 -0.14 0.00 0.00 0.00 0.00 54.91 54.65 3m8e h ALA 12 Cb 0.85 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 18.39 3m8e h ALA 12 CO 0.01 0.30 -0.40 0.93 0.00 0.00 0.00 179.25 180.09 3m8e h GLU 13 N 0.80 0.62 -0.52 0.00 5.08 -1.95 -1.94 114.58 116.67 3m8e h GLU 13 Ca 0.20 -0.32 0.01 0.00 -1.00 0.00 0.00 59.36 58.25 3m8e h GLU 13 Cb 0.09 0.01 -0.03 0.00 0.50 0.00 0.00 28.75 29.32 3m8e h GLU 13 CO -0.03 0.91 0.35 0.82 -1.00 0.00 0.00 179.01 180.06 3m8e h ILE 14 N 0.51 1.13 -0.83 3.13 2.04 -1.33 -2.14 117.51 120.02 3m8e h ILE 14 Ca 0.04 -0.24 -0.00 0.00 1.00 0.00 0.00 64.86 65.66 3m8e h ILE 14 Cb 0.92 0.36 -0.04 0.00 -0.74 0.00 0.00 36.82 37.32 3m8e h ILE 14 CO 0.08 0.13 0.51 0.00 0.00 0.00 0.00 178.15 178.87 3m8e h ALA 15 N 1.19 1.06 -0.46 1.87 0.00 -0.75 -0.75 119.26 121.43 3m8e h ALA 15 Ca 0.19 -0.09 0.03 0.00 0.00 0.00 0.00 54.91 55.04 3m8e h ALA 15 Cb -0.08 -0.34 -0.03 0.00 0.00 0.00 0.00 17.79 17.34 3m8e h ALA 15 CO -0.04 0.51 0.26 1.49 0.00 0.00 0.00 179.25 181.47 3m8e h GLU 16 N 1.14 0.50 -0.24 0.00 4.57 -1.14 0.32 114.58 119.74 3m8e h GLU 16 Ca 0.30 -0.03 -0.07 0.00 -1.18 0.00 0.00 59.36 58.38 3m8e h GLU 16 Cb -0.06 -0.11 -0.01 0.00 -0.16 0.00 0.00 28.75 28.41 3m8e h GLU 16 CO -0.06 0.33 -0.12 0.00 -1.18 0.00 0.00 179.01 177.99 3m8e h ARG 17 N 0.52 0.50 -0.67 1.92 3.08 -1.10 -2.56 114.38 116.07 3m8e h ARG 17 Ca 0.19 -0.22 0.01 0.00 0.07 0.00 0.00 59.98 60.03 3m8e h ARG 17 Cb 0.04 -0.01 -0.03 0.00 0.08 0.00 0.00 29.97 30.04 3m8e h ARG 17 CO -0.10 0.77 0.44 0.82 -1.07 0.00 0.00 179.97 180.83 3m8e h ILE 18 N 0.22 1.16 -0.31 2.04 2.04 -1.05 -2.11 117.51 119.49 3m8e h ILE 18 Ca 0.05 -0.31 0.09 0.00 1.00 0.00 0.00 64.86 65.70 3m8e h ILE 18 Cb 0.62 0.19 -0.01 0.00 -0.74 0.00 0.00 36.82 36.88 3m8e h ILE 18 CO 0.04 0.16 0.26 1.23 0.00 0.00 0.00 178.15 179.83 3m8e h GLY 19 N 0.90 0.00 -1.35 5.37 0.00 -0.23 -1.08 103.07 106.68 3m8e h GLY 19 Ca 0.25 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.58 3m8e h GLY 19 CO -0.06 0.00 0.00 0.70 0.00 0.00 0.00 176.54 177.18 3m8e n ASN 20 N -4.19 2.40 -4.22 0.19 3.02 -0.84 -4.77 115.26 106.85 3m8e n ASN 20 Ca 0.05 -1.80 -0.36 0.00 -0.03 0.00 0.00 54.58 52.44 3m8e n ASN 20 Cb 0.42 -0.02 -0.14 0.00 -0.61 0.00 0.00 39.78 39.44 3m8e n ASN 20 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 3m8e s ASP 21 N -1.96 4.81 0.19 6.41 -1.08 -0.41 -5.02 116.67 119.62 3m8e s ASP 21 Ca 0.33 -1.04 -0.11 0.00 -0.52 0.00 0.00 52.55 51.20 3m8e s ASP 21 Cb 0.20 -1.75 0.20 0.00 -1.46 0.00 0.00 42.92 40.12 3m8e s ASP 21 CO 0.31 -0.22 1.77 0.44 0.52 0.00 0.00 175.17 177.99 3m8e h ASP 22 N 8.07 0.30 -0.00 -0.34 3.32 -1.80 -1.70 116.42 124.27 3m8e h ASP 22 Ca -0.27 0.05 -0.00 0.00 0.02 0.00 0.00 57.03 56.83 3m8e h ASP 22 Cb 1.09 0.00 -0.00 0.00 0.22 0.00 0.00 39.33 40.64 3m8e h ASP 22 CO 0.57 0.20 -0.00 0.00 -1.72 0.00 0.00 179.24 178.28 3m8e h ALA 24 N 0.52 0.96 -0.39 0.00 0.00 -1.83 0.30 119.26 118.82 3m8e h ALA 24 Ca 0.00 0.05 -0.02 0.00 0.00 0.00 0.00 54.91 54.94 3m8e h ALA 24 Cb 0.49 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 18.20 3m8e h ALA 24 CO 0.00 -0.04 0.16 -0.92 0.00 0.00 0.00 179.25 178.45 3m8e h TYR 25 N 0.61 0.58 -0.24 0.00 3.20 -1.35 -1.92 116.97 117.85 3m8e h TYR 25 Ca 0.34 -0.04 -0.14 0.00 3.14 0.00 0.00 58.73 62.03 3m8e h TYR 25 Cb 0.34 -0.18 -0.01 0.00 1.54 0.00 0.00 36.73 38.43 3m8e h TYR 25 CO -0.11 0.52 -0.43 1.96 -1.64 0.00 0.00 178.16 178.46 3m8e h GLN 26 N 0.48 0.59 -0.18 1.82 4.20 -1.18 -1.74 115.11 119.10 3m8e h GLN 26 Ca 0.13 -0.31 -0.02 0.00 0.06 0.00 0.00 58.65 58.51 3m8e h GLN 26 Cb 0.18 0.01 -0.01 0.00 0.30 0.00 0.00 27.48 27.96 3m8e h GLN 26 CO -0.01 0.91 0.04 0.28 -0.67 0.00 0.00 178.83 179.37 3m8e h VAL 27 N 0.48 1.21 0.01 -0.54 2.07 -0.80 -0.80 116.25 117.89 3m8e h VAL 27 Ca 0.04 -0.69 0.01 0.00 0.82 0.00 0.00 66.70 66.87 3m8e h VAL 27 Cb 0.94 1.33 -0.01 0.00 -1.52 0.00 0.00 31.29 32.03 3m8e h VAL 27 CO 0.08 0.21 -0.04 0.25 0.02 0.00 0.00 177.57 178.10 3m8e h LEU 28 N 0.10 -0.10 -0.60 2.57 5.85 -1.34 -2.97 115.31 118.82 3m8e h LEU 28 Ca 0.06 0.01 0.00 0.00 0.84 0.00 0.00 57.88 58.79 3m8e h LEU 28 Cb 0.29 0.04 0.00 0.00 0.37 0.00 0.00 40.66 41.36 3m8e h LEU 28 CO 0.00 -0.06 0.00 0.24 -0.34 0.00 0.00 178.44 178.29 3m8e h MET 29 N -0.07 0.00 -0.43 1.25 2.86 -1.31 -2.93 114.93 114.30 3m8e h MET 29 Ca 0.01 0.00 0.10 0.00 -2.06 0.00 0.00 59.70 57.75 3m8e h MET 29 Cb 0.08 0.00 -0.02 0.00 0.06 0.00 0.00 31.60 31.72 3m8e h MET 29 CO -0.03 0.00 0.30 0.00 1.06 0.00 0.00 176.91 178.24 3m8e h ALA 30 N 2.25 2.20 -0.00 6.32 0.00 -0.96 -1.28 119.26 127.79 3m8e h ALA 30 Ca 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.90 3m8e h ALA 30 Cb 0.56 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.33 3m8e h ALA 30 CO 0.00 -0.31 -0.00 1.19 0.00 0.00 0.00 179.25 180.13 3m8e n PHE 31 N -4.45 0.00 -3.91 0.00 3.72 -1.11 -4.70 117.46 107.02 3m8e n PHE 31 Ca 0.07 0.00 -0.36 0.00 -0.05 0.00 0.00 57.45 57.11 3m8e n PHE 31 Cb 0.39 -0.14 -0.12 0.00 -0.94 0.00 0.00 39.48 38.68 3m8e n PHE 31 CO 0.00 0.00 0.00 0.42 -0.05 0.00 0.00 176.76 177.13 3m8e s ILE 32 N -2.28 4.43 0.58 4.37 -1.09 -0.48 -0.32 121.20 126.41 3m8e s ILE 32 Ca 0.38 -0.14 -0.06 0.00 -2.23 0.00 0.00 60.65 58.59 3m8e s ILE 32 Cb 0.21 -3.03 0.13 0.00 -1.58 0.00 0.00 42.46 38.18 3m8e s ILE 32 CO 0.42 0.39 0.80 -0.46 -1.23 0.00 0.00 174.94 174.85 3m8e n ASN 33 N 4.35 0.42 0.25 3.58 0.23 -0.26 -4.90 115.26 118.94 3m8e n ASN 33 Ca -0.16 -1.51 0.13 0.00 -0.53 0.00 0.00 54.58 52.51 3m8e n ASN 33 Cb 0.52 -0.58 0.63 0.00 -2.08 0.00 0.00 39.78 38.27 3m8e n ASN 33 CO 0.00 0.00 0.00 1.05 -0.93 0.00 0.00 177.26 177.38 3m8e h GLU 34 N 0.00 0.00 -0.01 -3.83 4.11 -1.99 -1.23 114.58 111.64 3m8e h GLU 34 Ca -0.26 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.17 3m8e h GLU 34 Cb 0.80 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.05 3m8e h GLU 34 CO 0.22 0.14 -0.08 0.09 0.07 0.00 0.00 179.01 179.45 3m8e n ASN 35 N -3.39 0.61 0.00 3.06 3.02 -1.26 -4.92 115.26 112.38 3m8e n ASN 35 Ca -0.01 -0.84 0.00 0.00 -0.03 0.00 0.00 54.58 53.71 3m8e n ASN 35 Cb 0.33 -0.04 0.00 0.00 -0.61 0.00 0.00 39.78 39.46 3m8e n ASN 35 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3m8e n GLY 36 N 1.22 0.69 3.90 7.41 0.00 -0.46 -5.05 105.19 112.89 3m8e n GLY 36 Ca 0.17 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.89 3m8e n GLY 36 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3m8e s GLU 37 N -0.25 3.63 -0.24 1.61 0.41 -1.26 -4.75 118.70 117.85 3m8e s GLU 37 Ca 0.00 -0.04 -0.29 0.00 -0.41 0.00 0.00 54.97 54.23 3m8e s GLU 37 Cb 0.00 -2.74 0.01 0.00 -1.78 0.00 0.00 34.13 29.62 3m8e s GLU 37 CO 0.00 0.33 1.10 0.00 -0.49 0.00 0.00 175.26 176.20 3m8e s ALA 38 N -1.88 3.63 0.19 5.21 0.00 -1.26 -1.10 121.76 126.55 3m8e s ALA 38 Ca 0.43 0.18 0.07 0.00 0.00 0.00 0.00 51.96 52.64 3m8e s ALA 38 Cb -0.11 -3.60 -0.04 0.00 0.00 0.00 0.00 23.12 19.37 3m8e s ALA 38 CO 0.27 -1.19 0.04 1.14 0.00 0.00 0.00 175.76 176.02 3m8e s GLN 39 N 3.38 2.52 0.05 0.00 -2.07 0.56 -4.98 119.66 119.13 3m8e s GLN 39 Ca 0.47 -1.10 -0.20 0.00 -1.82 0.00 0.00 55.36 52.70 3m8e s GLN 39 Cb -0.16 -2.40 -0.06 0.00 -1.09 0.00 0.00 33.01 29.30 3m8e s GLN 39 CO 0.10 0.44 0.60 0.00 -1.32 0.00 0.00 175.29 175.11 3m8e s MET 40 N -3.16 4.28 0.01 9.60 0.23 -1.26 -4.58 119.30 124.42 3m8e s MET 40 Ca 0.29 0.78 -0.09 0.00 -1.03 0.00 0.00 55.69 55.64 3m8e s MET 40 Cb -0.09 -3.28 0.01 0.00 -1.53 0.00 0.00 34.83 29.94 3m8e s MET 40 CO 0.20 0.53 0.18 -0.51 -2.03 0.00 0.00 175.02 173.40 3m8e s LEU 41 N -0.78 1.38 0.51 0.18 1.43 -0.15 -4.95 118.68 116.30 3m8e s LEU 41 Ca 0.30 -0.22 0.01 0.00 -1.03 0.00 0.00 54.13 53.20 3m8e s LEU 41 Cb -0.19 0.86 0.02 0.00 0.03 0.00 0.00 46.19 46.91 3m8e s LEU 41 CO 0.19 -0.45 0.73 0.54 0.23 0.00 0.00 176.35 177.59 3m8e s ASN 42 N -1.63 5.49 0.27 2.29 2.20 -1.26 0.68 114.94 122.98 3m8e s ASN 42 Ca -0.11 0.07 -0.01 0.00 -0.94 0.00 0.00 52.86 51.87 3m8e s ASN 42 Cb -0.05 -1.09 0.46 0.00 -2.00 0.00 0.00 41.25 38.57 3m8e s ASN 42 CO 0.00 -0.97 1.85 0.11 -2.94 0.00 0.00 177.10 175.15 3m8e h LYS 43 N 0.21 1.01 -0.60 3.55 1.57 -2.00 -1.98 116.57 118.34 3m8e h LYS 43 Ca -0.43 -0.06 0.03 0.00 -1.87 0.00 0.00 60.65 58.31 3m8e h LYS 43 Cb 1.28 -0.23 -0.04 0.00 0.08 0.00 0.00 32.23 33.32 3m8e h LYS 43 CO 0.54 0.67 0.36 1.15 -0.57 0.00 0.00 179.45 181.60 3m8e h THR 44 N 1.04 1.06 -0.01 -0.16 2.02 -1.95 0.36 112.91 115.27 3m8e h THR 44 Ca 0.45 -0.24 0.01 0.00 0.77 0.00 0.00 66.41 67.40 3m8e h THR 44 Cb 0.33 0.29 -0.02 0.00 -1.74 0.00 0.00 68.15 67.01 3m8e h THR 44 CO -0.22 0.13 -0.06 0.00 0.37 0.00 0.00 175.52 175.73 3m8e h ALA 45 N 1.27 -0.06 -0.15 6.16 0.00 -1.81 -1.08 119.26 123.59 3m8e h ALA 45 Ca 0.24 0.01 0.04 0.00 0.00 0.00 0.00 54.91 55.20 3m8e h ALA 45 Cb 0.03 0.11 -0.04 0.00 0.00 0.00 0.00 17.79 17.89 3m8e h ALA 45 CO -0.11 -0.55 -0.12 0.28 0.00 0.00 0.00 179.25 178.75 3m8e h VAL 46 N -0.11 0.65 -0.15 0.00 2.07 -0.91 -2.25 116.25 115.55 3m8e h VAL 46 Ca 0.03 0.00 0.01 0.00 0.82 0.00 0.00 66.70 67.56 3m8e h VAL 46 Cb 0.14 0.65 -0.01 0.00 -1.52 0.00 0.00 31.29 30.56 3m8e h VAL 46 CO -0.07 0.00 0.10 0.00 0.02 0.00 0.00 177.57 177.62 3m8e h ALA 47 N 0.97 1.94 0.00 1.67 0.00 -0.80 -2.51 119.26 120.53 3m8e h ALA 47 Ca 0.10 -0.01 -0.07 0.00 0.00 0.00 0.00 54.91 54.93 3m8e h ALA 47 Cb 0.28 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.01 3m8e h ALA 47 CO -0.24 0.05 -0.32 1.49 0.00 0.00 0.00 179.25 180.23 3m8e h GLU 48 N 0.17 0.00 -0.73 0.00 4.81 -0.58 -3.01 114.58 115.24 3m8e h GLU 48 Ca 0.06 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.29 3m8e h GLU 48 Cb 0.03 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.41 3m8e h GLU 48 CO -0.01 0.32 0.00 0.00 -0.73 0.00 0.00 179.01 178.59 3m8e n MET 49 N -3.70 2.74 -4.41 1.92 0.00 -0.95 -4.90 117.12 107.81 3m8e n MET 49 Ca -0.01 -2.66 -0.25 0.00 0.00 0.00 0.00 57.70 54.78 3m8e n MET 49 Cb 0.43 -1.57 -0.17 0.00 0.00 0.00 0.00 33.22 31.91 3m8e n MET 49 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 175.97 176.39 3m8e s ILE 50 N -1.00 1.12 -1.44 3.17 1.01 -1.14 -5.05 121.20 117.87 3m8e s ILE 50 Ca 0.49 -0.44 -0.08 0.00 0.00 0.00 0.00 60.65 60.62 3m8e s ILE 50 Cb 0.25 -1.05 0.04 0.00 0.01 0.00 0.00 42.46 41.72 3m8e s ILE 50 CO 0.33 0.36 2.56 0.00 0.00 0.00 0.00 174.94 178.20 3m8e n GLN 51 N 4.10 4.17 -4.13 2.79 1.13 -1.26 -4.84 117.38 119.34 3m8e n GLN 51 Ca -0.20 -2.98 -0.09 0.00 -1.94 0.00 0.00 57.00 51.78 3m8e n GLN 51 Cb 0.51 -2.73 -0.10 0.00 0.11 0.00 0.00 30.24 28.03 3m8e n GLN 51 CO 0.00 0.00 0.00 -0.51 -1.44 0.00 0.00 177.06 175.11 3m8e s LEU 52 N -1.05 2.02 0.63 1.08 1.43 -1.26 -5.15 118.68 116.38 3m8e s LEU 52 Ca 0.59 -1.14 -0.18 0.00 -1.03 0.00 0.00 54.13 52.37 3m8e s LEU 52 Cb 0.18 0.26 -0.04 0.00 0.03 0.00 0.00 46.19 46.62 3m8e s LEU 52 CO -0.08 -0.68 0.96 -1.54 0.23 0.00 0.00 176.35 175.25 3m8e n SER 53 N -0.03 0.70 -0.05 2.29 3.41 -1.26 -4.83 113.62 113.86 3m8e n SER 53 Ca -0.08 0.77 -0.10 0.00 -0.26 0.00 0.00 58.87 59.19 3m8e n SER 53 Cb 0.63 -1.39 -0.04 0.00 -0.26 0.00 0.00 64.21 63.14 3m8e n SER 53 CO 0.00 0.00 0.00 0.11 -0.16 0.00 0.00 175.04 174.99 3m8e h LYS 54 N 0.31 0.27 -0.76 4.33 1.57 -1.95 -2.23 116.57 118.12 3m8e h LYS 54 Ca -0.48 -0.04 0.13 0.00 -1.87 0.00 0.00 60.65 58.39 3m8e h LYS 54 Cb 1.36 -0.05 -0.09 0.00 0.08 0.00 0.00 32.23 33.53 3m8e h LYS 54 CO 0.50 0.28 0.32 -1.35 -0.57 0.00 0.00 179.45 178.63 3m8e h PRO 55 N 0.20 0.47 -0.07 3.15 0.11 -1.99 0.22 132.00 134.10 3m8e h PRO 55 Ca 0.07 -0.03 -0.00 0.00 0.11 0.00 0.00 66.00 66.15 3m8e h PRO 55 Cb 0.09 -0.11 -0.00 0.00 0.11 0.00 0.00 31.00 31.09 3m8e h PRO 55 CO -0.01 0.31 0.04 1.15 -0.21 0.00 0.00 178.00 179.28 3m8e h THR 56 N 0.48 1.05 -0.19 -1.15 2.02 -1.90 -1.57 112.91 111.66 3m8e h THR 56 Ca 0.41 -0.15 -0.03 0.00 0.77 0.00 0.00 66.41 67.41 3m8e h THR 56 Cb 0.59 1.03 -0.01 0.00 -1.74 0.00 0.00 68.15 68.02 3m8e h THR 56 CO -0.38 0.05 -0.00 0.58 0.37 0.00 0.00 175.52 176.14 3m8e h VAL 57 N 0.05 1.26 -0.55 3.16 2.07 -0.80 -2.36 116.25 119.08 3m8e h VAL 57 Ca 0.02 -0.87 0.06 0.00 0.82 0.00 0.00 66.70 66.73 3m8e h VAL 57 Cb 0.04 1.45 -0.05 0.00 -1.52 0.00 0.00 31.29 31.21 3m8e h VAL 57 CO -0.00 0.27 0.25 -0.26 0.02 0.00 0.00 177.57 177.84 3m8e h PHE 58 N 0.10 0.44 -0.63 1.57 -1.00 -0.53 0.02 116.94 116.90 3m8e h PHE 58 Ca 0.05 0.02 -0.05 0.00 2.81 0.00 0.00 57.97 60.81 3m8e h PHE 58 Cb 0.40 -0.12 -0.03 0.00 3.61 0.00 0.00 35.95 39.81 3m8e h PHE 58 CO 0.04 0.18 0.19 0.00 -1.61 0.00 0.00 178.31 177.11 3m8e h ALA 59 N 1.33 1.15 -0.32 2.45 0.00 -1.27 -0.51 119.26 122.09 3m8e h ALA 59 Ca 0.26 -0.20 -0.06 0.00 0.00 0.00 0.00 54.91 54.91 3m8e h ALA 59 Cb 0.23 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 17.75 3m8e h ALA 59 CO -0.21 0.59 -0.02 1.15 0.00 0.00 0.00 179.25 180.75 3m8e h THR 60 N 0.92 1.27 -0.05 0.00 2.02 -0.81 -0.17 112.91 116.09 3m8e h THR 60 Ca 0.21 -1.01 0.02 0.00 0.77 0.00 0.00 66.41 66.40 3m8e h THR 60 Cb 0.27 1.29 -0.03 0.00 -1.74 0.00 0.00 68.15 67.94 3m8e h THR 60 CO -0.01 0.33 -0.09 0.58 0.37 0.00 0.00 175.52 176.70 3m8e h VAL 61 N 0.37 0.76 -0.67 3.16 2.07 -0.84 -0.27 116.25 120.83 3m8e h VAL 61 Ca 0.09 0.00 0.01 0.00 0.82 0.00 0.00 66.70 67.62 3m8e h VAL 61 Cb 0.48 0.76 -0.03 0.00 -1.52 0.00 0.00 31.29 30.98 3m8e h VAL 61 CO 0.02 0.00 0.44 -1.13 0.02 0.00 0.00 177.57 176.92 3m8e h ASN 62 N -0.13 0.75 -0.39 0.57 -0.73 -1.00 -1.57 115.58 113.08 3m8e h ASN 62 Ca 0.05 -0.02 -0.05 0.00 1.87 0.00 0.00 56.30 58.15 3m8e h ASN 62 Cb 0.20 -0.18 -0.01 0.00 0.27 0.00 0.00 38.32 38.59 3m8e h ASN 62 CO -0.13 0.53 0.05 0.28 -0.37 0.00 0.00 177.43 177.80 3m8e h SER 63 N 0.88 0.63 -0.24 1.15 0.02 -0.63 -2.34 113.55 113.02 3m8e h SER 63 Ca 0.25 -0.27 -0.04 0.00 -0.84 0.00 0.00 61.79 60.89 3m8e h SER 63 Cb -0.06 -0.17 -0.02 0.00 0.14 0.00 0.00 62.40 62.29 3m8e h SER 63 CO -0.06 0.74 0.04 -0.26 -1.14 0.00 0.00 176.83 176.16 3m8e h PHE 64 N 0.49 0.50 0.22 3.45 -1.00 -0.44 -0.20 116.94 119.97 3m8e h PHE 64 Ca 0.12 -0.04 -0.01 0.00 2.81 0.00 0.00 57.97 60.85 3m8e h PHE 64 Cb 0.39 -0.15 0.00 0.00 3.61 0.00 0.00 35.95 39.80 3m8e h PHE 64 CO 0.03 0.47 -0.11 -0.92 -1.61 0.00 0.00 178.31 176.17 3m8e h TYR 65 N 0.48 -0.27 -0.93 -0.55 3.20 -1.24 0.54 116.97 118.19 3m8e h TYR 65 Ca 0.11 -0.01 0.11 0.00 3.14 0.00 0.00 58.73 62.08 3m8e h TYR 65 Cb 0.25 0.09 -0.08 0.00 1.54 0.00 0.00 36.73 38.53 3m8e h TYR 65 CO 0.01 -0.01 0.57 0.00 -1.64 0.00 0.00 178.16 177.08 3m8e n ALA 67 N -2.36 1.80 -1.31 0.00 0.00 -0.12 -4.89 120.51 113.63 3m8e n ALA 67 Ca 0.17 -0.03 0.00 0.00 0.00 0.00 0.00 53.44 53.58 3m8e n ALA 67 Cb 0.32 -1.32 0.00 0.00 0.00 0.00 0.00 19.45 18.45 3m8e n ALA 67 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3m8e n GLY 68 N 0.30 0.52 0.09 0.00 0.00 -0.52 -4.95 105.19 100.62 3m8e n GLY 68 Ca 0.04 -0.87 -0.05 0.00 0.00 0.00 0.00 46.02 45.14 3m8e n GLY 68 CO 0.00 0.00 0.00 -0.97 0.00 0.00 0.00 173.32 172.35 3m8e h TYR 69 N 0.00 0.00 -3.96 1.61 0.05 -1.10 -3.39 116.97 110.18 3m8e h TYR 69 Ca 0.00 0.00 -0.33 0.00 0.05 0.00 0.00 58.73 58.45 3m8e h TYR 69 Cb 0.43 0.00 -0.22 0.00 1.01 0.00 0.00 36.73 37.96 3m8e h TYR 69 CO 0.00 0.81 -0.75 0.96 -1.05 0.00 0.00 178.16 178.13 3m8e s ILE 70 N -2.75 0.77 0.15 -2.88 -4.36 -1.13 -1.61 121.20 109.40 3m8e s ILE 70 Ca -0.04 -1.14 0.04 0.00 -0.26 0.00 0.00 60.65 59.25 3m8e s ILE 70 Cb 0.08 -0.79 -0.04 0.00 1.25 0.00 0.00 42.46 42.97 3m8e s ILE 70 CO 0.82 -0.30 0.21 -1.81 0.24 0.00 0.00 174.94 174.10 3m8e s ASP 71 N -1.59 5.93 -0.14 4.36 1.01 0.83 -4.33 116.67 122.73 3m8e s ASP 71 Ca -0.06 0.02 -0.03 0.00 0.71 0.00 0.00 52.55 53.19 3m8e s ASP 71 Cb -0.10 -1.67 -0.03 0.00 1.01 0.00 0.00 42.92 42.13 3m8e s ASP 71 CO 0.01 0.06 -0.06 -0.70 0.21 0.00 0.00 175.17 174.70 3m8e s GLU 72 N -3.14 3.53 -0.23 8.23 2.12 -1.26 -2.12 118.70 125.82 3m8e s GLU 72 Ca 0.33 -0.55 0.02 0.00 0.36 0.00 0.00 54.97 55.13 3m8e s GLU 72 Cb -0.11 -2.83 0.05 0.00 0.26 0.00 0.00 34.13 31.50 3m8e s GLU 72 CO 0.26 0.28 -0.13 0.99 -0.54 0.00 0.00 175.26 176.12 3m8e s THR 73 N 0.23 2.10 0.11 -1.70 2.01 0.28 -4.97 115.64 113.71 3m8e s THR 73 Ca -0.04 -1.41 -0.30 0.00 0.31 0.00 0.00 61.69 60.25 3m8e s THR 73 Cb -0.14 -2.13 -0.06 0.00 0.01 0.00 0.00 72.50 70.18 3m8e s THR 73 CO 0.03 0.14 1.06 -0.13 -0.69 0.00 0.00 174.62 175.03 3m8e s ARG 74 N 1.17 4.59 -0.19 4.92 0.52 -1.26 -0.37 118.95 128.34 3m8e s ARG 74 Ca -0.05 1.60 -0.04 0.00 -0.52 0.00 0.00 55.73 56.72 3m8e s ARG 74 Cb -0.18 -3.35 0.06 0.00 0.52 0.00 0.00 34.95 32.01 3m8e s ARG 74 CO -0.07 0.04 0.07 0.08 0.02 0.00 0.00 175.30 175.43 3m8e s VAL 75 N 0.25 0.21 0.00 3.52 1.01 0.12 -4.96 120.40 120.55 3m8e s VAL 75 Ca 0.51 -0.39 0.00 0.00 0.00 0.00 0.00 61.98 62.10 3m8e s VAL 75 Cb -0.26 -0.81 0.00 0.00 0.00 0.00 0.00 36.38 35.30 3m8e s VAL 75 CO 0.31 -0.27 0.00 0.61 0.00 0.00 0.00 175.10 175.75 3m8e n GLY 76 N 5.17 3.75 0.70 4.51 0.00 -1.26 -0.98 105.19 117.07 3m8e n GLY 76 Ca -0.08 0.00 0.13 0.00 0.00 0.00 0.00 46.02 46.07 3m8e n GLY 76 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3m8e n ARG 77 N 14.00 1.95 -3.53 1.61 1.74 -1.26 -4.94 116.66 126.23 3m8e n ARG 77 Ca 0.00 -1.40 -0.24 0.00 -0.77 0.00 0.00 57.85 55.45 3m8e n ARG 77 Cb 0.00 -1.46 -0.02 0.00 -1.02 0.00 0.00 32.46 29.96 3m8e n ARG 77 CO 0.00 0.00 0.00 -1.12 -1.52 0.00 0.00 177.63 174.99 3m8e s SER 78 N -1.85 6.31 -0.08 0.55 0.01 -0.15 -5.12 113.70 113.37 3m8e s SER 78 Ca 0.34 0.37 0.03 0.00 1.31 0.00 0.00 55.95 58.00 3m8e s SER 78 Cb 0.20 -2.00 0.01 0.00 0.21 0.00 0.00 66.02 64.44 3m8e s SER 78 CO 0.31 -0.22 -0.17 -0.54 0.41 0.00 0.00 173.24 173.03 3m8e s LYS 79 N -4.15 2.26 -0.18 12.44 1.02 -1.26 -0.70 119.74 129.17 3m8e s LYS 79 Ca 0.39 -0.60 -0.06 0.00 0.02 0.00 0.00 55.97 55.71 3m8e s LYS 79 Cb -0.10 -1.78 -0.04 0.00 -0.52 0.00 0.00 37.83 35.39 3m8e s LYS 79 CO 0.34 0.08 0.03 0.42 -0.92 0.00 0.00 175.35 175.30 3m8e s ILE 80 N 0.56 4.45 -0.01 2.17 1.01 0.50 -4.44 121.20 125.45 3m8e s ILE 80 Ca -0.16 -0.15 0.01 0.00 0.00 0.00 0.00 60.65 60.35 3m8e s ILE 80 Cb -0.17 -2.99 -0.04 0.00 0.01 0.00 0.00 42.46 39.28 3m8e s ILE 80 CO 0.05 0.47 0.01 -0.31 0.00 0.00 0.00 174.94 175.16 3m8e s TYR 81 N 0.42 3.10 -0.00 3.97 2.02 0.22 -0.56 117.35 126.52 3m8e s TYR 81 Ca 0.01 0.10 -0.02 0.00 -0.37 0.00 0.00 57.07 56.78 3m8e s TYR 81 Cb -0.13 -1.68 -0.00 0.00 -0.40 0.00 0.00 41.96 39.74 3m8e s TYR 81 CO 0.01 0.47 0.04 0.95 -1.57 0.00 0.00 175.55 175.45 3m8e s THR 82 N -1.08 0.06 0.37 -0.71 -4.23 -0.90 -0.98 115.64 108.17 3m8e s THR 82 Ca 0.19 -0.46 -0.28 0.00 -1.18 0.00 0.00 61.69 59.97 3m8e s THR 82 Cb -0.12 -0.21 -0.11 0.00 1.34 0.00 0.00 72.50 73.40 3m8e s THR 82 CO 0.10 -0.25 1.46 0.18 -0.54 0.00 0.00 174.62 175.56 3m8e n LEU 83 N 2.23 4.60 0.00 4.79 4.77 -1.26 -0.12 117.00 132.01 3m8e n LEU 83 Ca -0.18 1.22 -0.23 0.00 -0.03 0.00 0.00 56.01 56.78 3m8e n LEU 83 Cb 0.57 -1.60 0.13 0.00 -2.33 0.00 0.00 43.42 40.20 3m8e n LEU 83 CO 0.22 0.05 0.61 -1.54 -1.33 0.00 0.00 177.39 175.40 3m8e n SER 84 N 0.48 0.97 -0.24 -1.43 3.41 -0.63 -4.72 113.62 111.45 3m8e n SER 84 Ca 0.02 -1.92 -0.06 0.00 -0.26 0.00 0.00 58.87 56.66 3m8e n SER 84 Cb 0.38 -0.71 0.05 0.00 -0.26 0.00 0.00 64.21 63.68 3m8e n SER 84 CO 0.00 0.00 0.00 0.44 -0.16 0.00 0.00 175.04 175.32 3m8e h ASP 85 N -0.85 0.82 -0.34 4.04 3.32 -1.89 -1.22 116.42 120.30 3m8e h ASP 85 Ca -0.34 -0.07 0.00 0.00 0.02 0.00 0.00 57.03 56.65 3m8e h ASP 85 Cb 1.15 -0.21 -0.02 0.00 0.22 0.00 0.00 39.33 40.47 3m8e h ASP 85 CO 0.32 0.65 0.22 0.25 -1.72 0.00 0.00 179.24 178.97 3m8e h LEU 86 N 0.92 0.38 -0.98 1.55 5.85 -1.89 -2.11 115.31 119.03 3m8e h LEU 86 Ca 0.24 -0.01 0.04 0.00 0.84 0.00 0.00 57.88 59.00 3m8e h LEU 86 Cb -0.01 -0.10 -0.06 0.00 0.37 0.00 0.00 40.66 40.86 3m8e h LEU 86 CO -0.04 0.28 0.64 1.23 -0.34 0.00 0.00 178.44 180.21 3m8e h GLY 87 N 0.46 1.45 1.01 3.75 0.00 -1.53 -1.49 103.07 106.72 3m8e h GLY 87 Ca 0.12 -0.49 -0.08 0.00 0.00 0.00 0.00 47.33 46.89 3m8e h GLY 87 CO -0.03 0.40 0.01 -2.08 0.00 0.00 0.00 176.54 174.85 3m8e h VAL 88 N 1.22 1.26 -0.39 4.60 2.07 -1.01 -1.99 116.25 122.02 3m8e h VAL 88 Ca 0.40 -1.06 -0.08 0.00 0.82 0.00 0.00 66.70 66.78 3m8e h VAL 88 Cb 0.04 0.95 -0.02 0.00 -1.52 0.00 0.00 31.29 30.74 3m8e h VAL 88 CO -0.13 0.37 -0.10 -0.33 0.02 0.00 0.00 177.57 177.40 3m8e h GLU 89 N 0.75 0.69 -0.30 1.57 5.08 -0.98 -0.23 114.58 121.16 3m8e h GLU 89 Ca 0.14 -0.21 -0.01 0.00 -1.00 0.00 0.00 59.36 58.28 3m8e h GLU 89 Cb 0.50 -0.07 -0.01 0.00 0.50 0.00 0.00 28.75 29.67 3m8e h GLU 89 CO 0.02 0.77 0.13 0.82 -1.00 0.00 0.00 179.01 179.76 3m8e h ILE 90 N 0.63 1.16 -0.69 3.13 2.04 -1.22 -2.70 117.51 119.85 3m8e h ILE 90 Ca 0.11 -0.48 0.09 0.00 1.00 0.00 0.00 64.86 65.58 3m8e h ILE 90 Cb 0.54 0.93 -0.07 0.00 -0.74 0.00 0.00 36.82 37.48 3m8e h ILE 90 CO 0.03 0.17 0.35 0.58 0.00 0.00 0.00 178.15 179.28 3m8e h VAL 91 N 0.34 0.87 0.00 1.67 2.07 -0.94 -1.45 116.25 118.81 3m8e h VAL 91 Ca 0.10 -0.21 -0.00 0.00 0.82 0.00 0.00 66.70 67.41 3m8e h VAL 91 Cb 0.14 0.21 -0.00 0.00 -1.52 0.00 0.00 31.29 30.13 3m8e h VAL 91 CO -0.01 0.11 -0.00 -0.33 0.02 0.00 0.00 177.57 177.36 3m8e h GLU 92 N 0.60 0.00 0.00 1.57 4.39 -0.80 -1.41 114.58 118.93 3m8e h GLU 92 Ca 0.33 0.00 0.00 0.00 0.34 0.00 0.00 59.36 60.03 3m8e h GLU 92 Cb 0.33 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.98 3m8e h GLU 92 CO -0.25 0.00 0.00 0.00 -1.16 0.00 0.00 179.01 177.60 3m8e n PHE 94 N -2.00 0.00 -1.78 0.00 3.72 -0.53 -4.71 117.46 112.17 3m8e n PHE 94 Ca 0.02 0.00 -0.42 0.00 -0.05 0.00 0.00 57.45 57.00 3m8e n PHE 94 Cb 0.19 -0.07 -0.03 0.00 -0.94 0.00 0.00 39.48 38.63 3m8e n PHE 94 CO 0.00 0.00 0.00 0.15 -0.05 0.00 0.00 176.76 176.86 3m8e s LYS 95 N -2.26 4.16 -1.49 -1.08 3.01 -1.07 -2.61 119.74 118.40 3m8e s LYS 95 Ca 0.32 2.50 -0.02 0.00 -1.01 0.00 0.00 55.97 57.76 3m8e s LYS 95 Cb 0.20 -3.88 0.01 0.00 -1.01 0.00 0.00 37.83 33.15 3m8e s LYS 95 CO 0.43 -0.87 0.17 1.04 0.51 0.00 0.00 175.35 176.63 3m8e n GLN 96 N 6.64 -2.68 -4.17 1.68 6.02 -1.26 -4.98 117.38 118.64 3m8e n GLN 96 Ca 0.18 0.83 -0.34 0.00 -0.01 0.00 0.00 57.00 57.66 3m8e n GLN 96 Cb 0.40 -5.53 -0.10 0.00 1.02 0.00 0.00 30.24 26.04 3m8e n GLN 96 CO 0.00 0.00 0.00 0.21 -1.01 0.00 0.00 177.06 176.26 3m8e s LYS 97 N -5.27 3.68 0.23 -1.09 2.20 -1.07 -5.08 119.74 113.33 3m8e s LYS 97 Ca 0.10 -0.39 -0.30 0.00 -0.36 0.00 0.00 55.97 55.02 3m8e s LYS 97 Cb -0.05 -3.06 -0.10 0.00 -1.51 0.00 0.00 37.83 33.12 3m8e s LYS 97 CO 0.12 0.38 1.41 0.00 -0.36 0.00 0.00 175.35 176.90 3m8e s ALA 98 N 0.03 3.60 -0.08 3.13 0.00 -1.26 -5.03 121.76 122.16 3m8e s ALA 98 Ca 0.04 1.27 0.04 0.00 0.00 0.00 0.00 51.96 53.31 3m8e s ALA 98 Cb -0.13 -3.54 -0.00 0.00 0.00 0.00 0.00 23.12 19.46 3m8e s ALA 98 CO 0.01 -0.69 -0.21 -1.64 0.00 0.00 0.00 175.76 173.23 3m8e s MET 99 N -0.24 2.55 -0.24 0.00 -1.94 -1.26 -5.10 119.30 113.08 3m8e s MET 99 Ca 0.59 -0.77 -0.01 0.00 -1.71 0.00 0.00 55.69 53.80 3m8e s MET 99 Cb -0.40 -2.02 0.03 0.00 2.01 0.00 0.00 34.83 34.45 3m8e s MET 99 CO 0.41 0.20 -0.09 -1.21 -0.01 0.00 0.00 175.02 174.32 3m8e s GLU 100 N 0.26 2.78 -0.96 2.03 2.02 -1.26 -4.76 118.70 118.81 3m8e s GLU 100 Ca -0.13 -1.00 -0.11 0.00 0.02 0.00 0.00 54.97 53.74 3m8e s GLU 100 Cb -0.16 -2.90 0.01 0.00 0.10 0.00 0.00 34.13 31.17 3m8e s GLU 100 CO 0.06 -0.39 0.67 0.00 0.02 0.00 0.00 175.26 175.62 3m8e n MET 101 N 4.63 -1.18 0.00 1.61 0.00 -1.26 -5.01 117.12 115.91 3m8e n MET 101 Ca -0.17 0.67 0.00 0.00 0.00 0.00 0.00 57.70 58.20 3m8e n MET 101 Cb 0.47 -3.21 0.00 0.00 0.00 0.00 0.00 33.22 30.47 3m8e n MET 101 CO 0.00 0.00 0.00 2.89 0.00 0.00 0.00 175.97 178.86