#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3hcm s SER 1 N 0.00 2.07 0.35 7.83 1.04 -1.26 -4.74 113.70 118.99 3hcm s SER 1 Ca 0.00 0.36 0.09 0.00 0.48 0.00 0.00 55.95 56.88 3hcm s SER 1 Cb 0.00 -0.43 0.65 0.00 0.10 0.00 0.00 66.02 66.33 3hcm s SER 1 CO 0.00 -3.39 1.82 -0.33 0.98 0.00 0.00 173.24 172.32 3hcm h GLU 2 N -2.09 0.21 -0.10 4.02 3.07 -2.05 -1.58 114.58 116.06 3hcm h GLU 2 Ca -0.44 -0.07 -0.12 0.00 -0.50 0.00 0.00 59.36 58.23 3hcm h GLU 2 Cb 1.25 -0.02 0.00 0.00 -0.84 0.00 0.00 28.75 29.15 3hcm h GLU 2 CO 0.34 0.47 -0.41 1.25 -1.40 0.00 0.00 179.01 179.26 3hcm h LEU 3 N 0.19 0.53 -0.61 1.33 5.85 -1.99 -2.90 115.31 117.71 3hcm h LEU 3 Ca 0.03 -0.63 -0.03 0.00 0.84 0.00 0.00 57.88 58.08 3hcm h LEU 3 Cb 0.58 -0.16 -0.03 0.00 0.37 0.00 0.00 40.66 41.43 3hcm h LEU 3 CO 0.04 1.07 0.25 -0.33 -0.34 0.00 0.00 178.44 179.14 3hcm h GLU 4 N 0.02 0.91 -0.45 1.25 5.08 -1.88 -0.86 114.58 118.65 3hcm h GLU 4 Ca -0.02 -0.16 -0.00 0.00 -1.00 0.00 0.00 59.36 58.17 3hcm h GLU 4 Cb 1.05 -0.15 -0.02 0.00 0.50 0.00 0.00 28.75 30.13 3hcm h GLU 4 CO 0.09 0.77 0.27 0.87 -1.00 0.00 0.00 179.01 180.01 3hcm h LYS 5 N 0.85 0.61 -0.74 2.33 1.57 -1.39 -1.74 116.57 118.06 3hcm h LYS 5 Ca 0.20 -0.05 0.07 0.00 -1.87 0.00 0.00 60.65 59.00 3hcm h LYS 5 Cb 0.19 -0.13 -0.06 0.00 0.08 0.00 0.00 32.23 32.31 3hcm h LYS 5 CO -0.02 0.45 0.42 0.00 -0.57 0.00 0.00 179.45 179.73 3hcm h ALA 6 N 1.13 1.01 -0.45 3.86 0.00 -1.27 -0.88 119.26 122.66 3hcm h ALA 6 Ca 0.16 0.02 -0.08 0.00 0.00 0.00 0.00 54.91 55.01 3hcm h ALA 6 Cb -0.01 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 17.62 3hcm h ALA 6 CO -0.03 0.10 -0.05 0.52 0.00 0.00 0.00 179.25 179.79 3hcm h MET 7 N 0.76 0.77 -0.10 0.00 2.86 -0.79 -2.49 114.93 115.95 3hcm h MET 7 Ca 0.34 -0.23 -0.18 0.00 -2.06 0.00 0.00 59.70 57.57 3hcm h MET 7 Cb 0.23 -0.08 -0.01 0.00 0.06 0.00 0.00 31.60 31.80 3hcm h MET 7 CO -0.20 0.81 -0.68 0.28 1.06 0.00 0.00 176.91 178.18 3hcm h VAL 8 N 0.71 1.37 -0.42 -2.22 2.07 -0.83 -2.93 116.25 114.00 3hcm h VAL 8 Ca 0.13 -2.05 -0.05 0.00 0.82 0.00 0.00 66.70 65.55 3hcm h VAL 8 Cb 0.50 2.03 -0.02 0.00 -1.52 0.00 0.00 31.29 32.29 3hcm h VAL 8 CO 0.03 0.62 0.07 0.00 0.02 0.00 0.00 177.57 178.30 3hcm h ALA 9 N 0.96 1.32 -0.14 1.67 0.00 -1.01 0.22 119.26 122.28 3hcm h ALA 9 Ca -0.02 -0.19 -0.02 0.00 0.00 0.00 0.00 54.91 54.68 3hcm h ALA 9 Cb 1.25 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 18.85 3hcm h ALA 9 CO 0.12 0.47 0.01 -0.07 0.00 0.00 0.00 179.25 179.79 3hcm h LEU 10 N 0.63 0.23 -0.10 0.00 3.38 -1.38 0.92 115.31 118.98 3hcm h LEU 10 Ca 0.14 -0.28 0.04 0.00 0.09 0.00 0.00 57.88 57.87 3hcm h LEU 10 Cb 0.30 -0.06 -0.05 0.00 0.09 0.00 0.00 40.66 40.94 3hcm h LEU 10 CO 0.00 0.45 -0.18 0.40 0.09 0.00 0.00 178.44 179.20 3hcm h ILE 11 N -0.00 0.55 -0.64 1.22 2.04 -1.36 -1.82 117.51 117.49 3hcm h ILE 11 Ca 0.04 0.00 0.02 0.00 1.00 0.00 0.00 64.86 65.92 3hcm h ILE 11 Cb 0.32 0.55 -0.04 0.00 -0.74 0.00 0.00 36.82 36.91 3hcm h ILE 11 CO 0.00 0.00 0.41 -0.78 0.00 0.00 0.00 178.15 177.79 3hcm h ASP 12 N -0.24 0.70 -0.31 1.72 3.58 -0.86 -2.15 116.42 118.87 3hcm h ASP 12 Ca 0.09 -0.01 -0.15 0.00 0.42 0.00 0.00 57.03 57.38 3hcm h ASP 12 Cb 0.37 -0.17 -0.01 0.00 1.72 0.00 0.00 39.33 41.24 3hcm h ASP 12 CO -0.24 0.50 -0.37 1.62 -2.88 0.00 0.00 179.24 177.87 3hcm h VAL 13 N 0.83 1.28 -0.93 2.25 3.04 -0.73 -0.60 116.25 121.39 3hcm h VAL 13 Ca 0.24 -1.54 -0.01 0.00 -1.01 0.00 0.00 66.70 64.38 3hcm h VAL 13 Cb -0.05 1.39 -0.04 0.00 -2.01 0.00 0.00 31.29 30.57 3hcm h VAL 13 CO -0.07 0.51 0.53 0.15 -1.01 0.00 0.00 177.57 177.68 3hcm h PHE 14 N 0.70 1.25 -0.24 3.17 3.57 -1.25 -2.89 116.94 121.26 3hcm h PHE 14 Ca 0.06 -0.02 -0.15 0.00 3.53 0.00 0.00 57.97 61.40 3hcm h PHE 14 Cb 0.94 -0.40 0.00 0.00 2.79 0.00 0.00 35.95 39.28 3hcm h PHE 14 CO 0.05 0.85 -0.43 0.45 -2.23 0.00 0.00 178.31 177.00 3hcm h HIS 15 N 1.29 0.89 -0.43 0.41 3.86 -1.18 0.95 115.15 120.94 3hcm h HIS 15 Ca 0.33 -0.32 0.08 0.00 -1.16 0.00 0.00 60.37 59.30 3hcm h HIS 15 Cb -0.01 -0.17 -0.09 0.00 1.06 0.00 0.00 27.41 28.19 3hcm h HIS 15 CO 0.01 1.10 -0.38 1.96 0.86 0.00 0.00 177.93 181.47 3hcm h GLN 16 N 0.43 -0.27 0.08 2.45 4.20 -1.01 -2.29 115.11 118.70 3hcm h GLN 16 Ca 0.01 0.02 -0.25 0.00 0.06 0.00 0.00 58.65 58.49 3hcm h GLN 16 Cb 1.03 0.06 -0.00 0.00 0.30 0.00 0.00 27.48 28.88 3hcm h GLN 16 CO 0.10 -0.18 -1.13 1.88 -0.67 0.00 0.00 178.83 178.82 3hcm h TYR 17 N -0.28 0.44 0.00 2.96 -1.99 -1.51 -3.37 116.97 113.23 3hcm h TYR 17 Ca 0.16 -0.30 -0.14 0.00 2.00 0.00 0.00 58.73 60.46 3hcm h TYR 17 Cb 0.57 -0.03 -0.02 0.00 2.00 0.00 0.00 36.73 39.25 3hcm h TYR 17 CO -0.60 1.20 -0.65 0.66 -0.00 0.00 0.00 178.16 178.77 3hcm h SER 18 N 0.09 0.00 0.00 3.88 4.64 -0.74 -3.18 113.55 118.25 3hcm h SER 18 Ca -0.10 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.22 3hcm h SER 18 Cb 1.84 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.93 3hcm h SER 18 CO 0.18 0.65 0.00 0.61 -0.87 0.00 0.00 176.83 177.40 3hcm n GLY 19 N 0.96 -0.96 0.13 -0.77 0.00 -0.87 -3.98 105.19 99.70 3hcm n GLY 19 Ca 0.01 -0.14 -0.12 0.00 0.00 0.00 0.00 46.02 45.77 3hcm n GLY 19 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 3hcm h ARG 20 N 0.00 -0.21 -4.64 1.61 3.08 -1.73 -3.46 114.38 109.03 3hcm h ARG 20 Ca 0.00 0.01 -0.28 0.00 0.07 0.00 0.00 59.98 59.78 3hcm h ARG 20 Cb 0.00 0.05 -0.21 0.00 0.08 0.00 0.00 29.97 29.89 3hcm h ARG 20 CO 0.00 0.19 -0.74 -1.21 -1.07 0.00 0.00 179.97 177.14 3hcm s GLU 21 N -4.22 0.57 5.34 0.04 2.02 -1.26 -5.08 118.70 116.11 3hcm s GLU 21 Ca -0.14 -0.81 0.00 0.00 0.02 0.00 0.00 54.97 54.04 3hcm s GLU 21 Cb 0.02 -0.34 0.00 0.00 0.10 0.00 0.00 34.13 33.91 3hcm s GLU 21 CO 0.57 0.06 0.00 0.41 0.02 0.00 0.00 175.26 176.32 3hcm n GLY 22 N 1.36 2.96 3.46 -1.39 0.00 -1.26 -4.37 105.19 105.95 3hcm n GLY 22 Ca -0.22 -0.22 -0.51 0.00 0.00 0.00 0.00 46.02 45.07 3hcm n GLY 22 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 3hcm n ASP 23 N 2.01 2.18 0.00 1.61 -0.08 -1.26 -4.86 116.55 116.15 3hcm n ASP 23 Ca 0.00 0.47 0.09 0.00 -1.51 0.00 0.00 54.79 53.85 3hcm n ASP 23 Cb 0.00 -1.26 0.43 0.00 2.34 0.00 0.00 41.12 42.64 3hcm n ASP 23 CO 0.00 0.00 0.00 0.29 0.12 0.00 0.00 177.20 177.61 3hcm n LYS 24 N 7.98 0.07 -0.08 -0.67 5.02 -1.26 -2.90 118.16 126.33 3hcm n LYS 24 Ca 0.40 0.15 0.09 0.00 -2.02 0.00 0.00 58.31 56.93 3hcm n LYS 24 Cb 0.22 -1.50 0.13 0.00 -0.02 0.00 0.00 35.03 33.86 3hcm n LYS 24 CO 0.00 0.00 0.00 0.72 -0.52 0.00 0.00 177.40 177.60 3hcm n HIS 25 N -1.45 0.00 -4.08 2.13 8.25 -1.26 -3.10 115.22 115.72 3hcm n HIS 25 Ca 0.06 -0.94 -0.14 0.00 -0.26 0.00 0.00 57.72 56.44 3hcm n HIS 25 Cb 0.21 -0.14 -0.13 0.00 1.12 0.00 0.00 29.99 31.05 3hcm n HIS 25 CO 0.00 0.00 0.00 0.15 0.64 0.00 0.00 176.34 177.13 3hcm s LYS 26 N -2.70 0.43 -0.22 -0.41 1.02 -1.14 -4.27 119.74 112.44 3hcm s LYS 26 Ca 0.29 -0.47 -0.21 0.00 0.02 0.00 0.00 55.97 55.60 3hcm s LYS 26 Cb 0.26 -0.28 -0.02 0.00 -0.52 0.00 0.00 37.83 37.26 3hcm s LYS 26 CO 0.03 0.06 0.64 -0.51 -0.92 0.00 0.00 175.35 174.65 3hcm s LEU 27 N -0.90 4.11 0.58 3.17 1.43 0.14 -4.70 118.68 122.51 3hcm s LEU 27 Ca -0.05 0.80 -0.04 0.00 -1.03 0.00 0.00 54.13 53.81 3hcm s LEU 27 Cb -0.06 -2.90 0.02 0.00 0.03 0.00 0.00 46.19 43.28 3hcm s LEU 27 CO 0.00 -0.33 0.87 -1.59 0.23 0.00 0.00 176.35 175.53 3hcm s LYS 28 N 2.22 2.74 0.22 1.70 -2.85 -1.26 -0.63 119.74 121.88 3hcm s LYS 28 Ca 0.28 -0.26 -0.16 0.00 -1.00 0.00 0.00 55.97 54.83 3hcm s LYS 28 Cb -0.16 -2.33 0.24 0.00 -2.06 0.00 0.00 37.83 33.52 3hcm s LYS 28 CO 0.09 -0.74 1.58 0.87 0.10 0.00 0.00 175.35 177.26 3hcm h LYS 29 N -0.13 -0.06 -0.68 1.78 1.57 -1.96 -0.95 116.57 116.15 3hcm h LYS 29 Ca -0.45 0.00 0.01 0.00 -1.87 0.00 0.00 60.65 58.35 3hcm h LYS 29 Cb 1.27 0.01 -0.04 0.00 0.08 0.00 0.00 32.23 33.56 3hcm h LYS 29 CO 0.59 -0.04 0.45 0.66 -0.57 0.00 0.00 179.45 180.53 3hcm h SER 30 N -0.06 0.76 -0.70 0.86 4.64 -1.99 -1.41 113.55 115.66 3hcm h SER 30 Ca 0.32 -0.02 -0.03 0.00 -0.47 0.00 0.00 61.79 61.60 3hcm h SER 30 Cb 0.58 -0.19 -0.03 0.00 -0.31 0.00 0.00 62.40 62.45 3hcm h SER 30 CO -0.81 0.55 0.33 -0.33 -0.87 0.00 0.00 176.83 175.70 3hcm h GLU 31 N 0.90 1.01 -0.40 4.77 5.08 -1.66 -2.62 114.58 121.66 3hcm h GLU 31 Ca 0.25 -0.15 -0.11 0.00 -1.00 0.00 0.00 59.36 58.35 3hcm h GLU 31 Cb -0.08 -0.18 -0.01 0.00 0.50 0.00 0.00 28.75 28.98 3hcm h GLU 31 CO -0.07 0.80 -0.19 1.25 -1.00 0.00 0.00 179.01 179.80 3hcm h LEU 32 N 0.98 0.87 -0.01 1.33 5.85 -0.93 -0.88 115.31 122.52 3hcm h LEU 32 Ca 0.24 -0.40 0.02 0.00 0.84 0.00 0.00 57.88 58.58 3hcm h LEU 32 Cb 0.13 -0.24 -0.03 0.00 0.37 0.00 0.00 40.66 40.89 3hcm h LEU 32 CO -0.03 1.08 -0.12 0.50 -0.34 0.00 0.00 178.44 179.53 3hcm h LYS 33 N 0.66 -0.20 -1.01 1.25 3.64 -1.20 -0.98 116.57 118.72 3hcm h LYS 33 Ca 0.09 0.01 0.06 0.00 -1.27 0.00 0.00 60.65 59.54 3hcm h LYS 33 Cb 0.75 0.05 -0.06 0.00 -0.41 0.00 0.00 32.23 32.55 3hcm h LYS 33 CO 0.06 -0.13 0.65 0.93 -2.27 0.00 0.00 179.45 178.69 3hcm h GLU 34 N -0.21 1.18 0.22 1.90 5.08 -1.42 0.11 114.58 121.44 3hcm h GLU 34 Ca 0.05 -0.07 -0.01 0.00 -1.00 0.00 0.00 59.36 58.32 3hcm h GLU 34 Cb 0.27 -0.27 0.00 0.00 0.50 0.00 0.00 28.75 29.25 3hcm h GLU 34 CO -0.13 0.78 -0.11 1.25 -1.00 0.00 0.00 179.01 179.81 3hcm h LEU 35 N 1.22 -0.25 -0.20 1.33 6.46 -0.92 0.35 115.31 123.30 3hcm h LEU 35 Ca 0.42 -0.10 0.02 0.00 -0.12 0.00 0.00 57.88 58.10 3hcm h LEU 35 Cb 0.11 0.06 -0.02 0.00 -0.73 0.00 0.00 40.66 40.08 3hcm h LEU 35 CO -0.16 -0.05 0.08 0.40 -0.62 0.00 0.00 178.44 178.09 3hcm h ILE 36 N -0.44 0.97 -0.36 4.05 2.04 -0.96 0.12 117.51 122.93 3hcm h ILE 36 Ca -0.03 -0.06 -0.12 0.00 1.00 0.00 0.00 64.86 65.65 3hcm h ILE 36 Cb 0.34 0.77 -0.01 0.00 -0.74 0.00 0.00 36.82 37.18 3hcm h ILE 36 CO 0.05 0.03 -0.28 0.78 0.00 0.00 0.00 178.15 178.73 3hcm h ASN 37 N 0.18 0.76 0.17 1.72 2.35 -0.74 -2.16 115.58 117.86 3hcm h ASN 37 Ca 0.08 -0.30 -0.30 0.00 -0.55 0.00 0.00 56.30 55.24 3hcm h ASN 37 Cb 0.04 -0.21 0.01 0.00 0.05 0.00 0.00 38.32 38.22 3hcm h ASN 37 CO -0.08 1.00 -1.44 0.78 -1.65 0.00 0.00 177.43 176.04 3hcm h ASN 38 N 0.64 0.57 -0.01 5.81 2.35 -0.90 -3.39 115.58 120.65 3hcm h ASN 38 Ca 0.08 -0.91 0.00 0.00 -0.55 0.00 0.00 56.30 54.92 3hcm h ASN 38 Cb 0.79 -0.19 0.00 0.00 0.05 0.00 0.00 38.32 38.98 3hcm h ASN 38 CO 0.07 1.66 -0.33 -0.62 -1.65 0.00 0.00 177.43 176.56 3hcm n GLU 39 N -3.81 1.67 -1.65 0.81 -0.58 0.41 -4.51 120.64 112.98 3hcm n GLU 39 Ca -0.22 -0.82 0.01 0.00 -0.42 0.00 0.00 57.16 55.72 3hcm n GLU 39 Cb 0.99 -1.27 0.07 0.00 -0.57 0.00 0.00 31.44 30.65 3hcm n GLU 39 CO 0.00 0.00 0.00 1.28 -0.48 0.00 0.00 177.13 177.93 3hcm n LEU 40 N -0.11 1.85 0.27 -4.62 4.77 -0.81 -4.89 117.00 113.46 3hcm n LEU 40 Ca 0.07 -2.88 0.13 0.00 -0.03 0.00 0.00 56.01 53.29 3hcm n LEU 40 Cb 0.34 -0.04 0.75 0.00 -2.33 0.00 0.00 43.42 42.14 3hcm n LEU 40 CO 0.20 0.96 1.00 0.77 -1.33 0.00 0.00 177.39 178.99 3hcm h SER 41 N 1.46 0.00 -0.59 -1.43 4.64 -1.75 0.13 113.55 116.01 3hcm h SER 41 Ca -0.11 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.21 3hcm h SER 41 Cb 1.54 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.63 3hcm h SER 41 CO 0.16 0.10 0.00 1.41 -0.87 0.00 0.00 176.83 177.63 3hcm n HIS 42 N -3.75 0.78 0.00 4.77 8.25 -1.26 -4.43 115.22 119.58 3hcm n HIS 42 Ca -0.02 -0.47 0.00 0.00 -0.26 0.00 0.00 57.72 56.97 3hcm n HIS 42 Cb 0.20 -0.01 0.00 0.00 1.12 0.00 0.00 29.99 31.30 3hcm n HIS 42 CO 0.00 0.00 0.00 1.19 0.64 0.00 0.00 176.34 178.17 3hcm n PHE 43 N 1.32 0.00 -4.19 4.41 3.72 -0.81 -5.08 117.46 116.82 3hcm n PHE 43 Ca 0.20 0.00 -0.16 0.00 -0.05 0.00 0.00 57.45 57.44 3hcm n PHE 43 Cb 0.56 0.00 -0.13 0.00 -0.94 0.00 0.00 39.48 38.98 3hcm n PHE 43 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 176.76 176.20 3hcm s LEU 44 N -3.21 2.18 0.18 4.37 1.43 0.38 -5.06 118.68 118.94 3hcm s LEU 44 Ca 0.00 -0.42 -0.33 0.00 -1.03 0.00 0.00 54.13 52.34 3hcm s LEU 44 Cb 0.00 -0.35 -0.14 0.00 0.03 0.00 0.00 46.19 45.72 3hcm s LEU 44 CO 0.00 -0.06 1.43 1.21 0.23 0.00 0.00 176.35 179.16 3hcm n GLU 45 N 1.92 1.85 -1.58 1.70 2.13 -1.26 -4.41 120.64 120.98 3hcm n GLU 45 Ca -0.19 0.66 -0.45 0.00 0.66 0.00 0.00 57.16 57.84 3hcm n GLU 45 Cb 0.55 -2.34 -0.02 0.00 0.27 0.00 0.00 31.44 29.90 3hcm n GLU 45 CO 0.00 0.00 0.00 -1.91 -0.41 0.00 0.00 177.13 174.81 3hcm n GLU 46 N 2.59 1.29 -2.80 5.31 2.13 -1.26 -4.94 120.64 122.95 3hcm n GLU 46 Ca 0.15 0.45 -0.42 0.00 0.66 0.00 0.00 57.16 58.00 3hcm n GLU 46 Cb 0.28 -1.84 -0.03 0.00 0.27 0.00 0.00 31.44 30.12 3hcm n GLU 46 CO 0.00 0.00 0.00 0.42 -0.41 0.00 0.00 177.13 177.14 3hcm s ILE 47 N -0.88 4.82 0.00 6.31 1.01 -1.26 -4.89 121.20 126.32 3hcm s ILE 47 Ca 0.61 1.79 0.00 0.00 0.00 0.00 0.00 60.65 63.06 3hcm s ILE 47 Cb -0.73 -4.21 0.00 0.00 0.01 0.00 0.00 42.46 37.53 3hcm s ILE 47 CO 0.58 -0.01 0.54 0.29 0.00 0.00 0.00 174.94 176.34 3hcm n LYS 48 N 5.38 -0.60 -4.19 2.79 5.02 -1.26 -5.03 118.16 120.27 3hcm n LYS 48 Ca 0.07 -0.59 -0.18 0.00 -2.02 0.00 0.00 58.31 55.59 3hcm n LYS 48 Cb 0.48 -0.99 -0.15 0.00 -0.02 0.00 0.00 35.03 34.35 3hcm n LYS 48 CO 0.00 0.00 0.00 -1.21 -0.52 0.00 0.00 177.40 175.67 3hcm s GLU 49 N -0.10 0.60 0.31 1.97 0.41 -1.26 -5.04 118.70 115.59 3hcm s GLU 49 Ca 0.00 -0.17 0.07 0.00 -0.41 0.00 0.00 54.97 54.46 3hcm s GLU 49 Cb 0.00 -0.60 0.82 0.00 -1.78 0.00 0.00 34.13 32.57 3hcm s GLU 49 CO 0.00 0.06 1.73 0.37 -0.49 0.00 0.00 175.26 176.93 3hcm h GLN 50 N 6.42 0.55 -0.85 1.61 5.75 -2.00 -2.15 115.11 124.44 3hcm h GLN 50 Ca -0.33 -0.03 0.05 0.00 -0.15 0.00 0.00 58.65 58.19 3hcm h GLN 50 Cb 1.17 -0.12 -0.05 0.00 1.07 0.00 0.00 27.48 29.55 3hcm h GLN 50 CO 0.49 0.36 0.55 1.49 -2.65 0.00 0.00 178.83 179.08 3hcm h GLU 51 N 0.57 0.96 -0.08 1.69 4.81 -1.99 0.17 114.58 120.71 3hcm h GLU 51 Ca 0.61 -0.06 -0.23 0.00 -0.13 0.00 0.00 59.36 59.56 3hcm h GLU 51 Cb 1.13 -0.22 0.01 0.00 0.63 0.00 0.00 28.75 30.31 3hcm h GLU 51 CO -0.47 0.64 -0.83 0.28 -0.73 0.00 0.00 179.01 177.90 3hcm h VAL 52 N 0.99 1.30 -0.58 0.32 2.07 -1.83 -1.29 116.25 117.23 3hcm h VAL 52 Ca 0.35 -2.06 0.07 0.00 0.82 0.00 0.00 66.70 65.89 3hcm h VAL 52 Cb 0.13 2.19 -0.06 0.00 -1.52 0.00 0.00 31.29 32.04 3hcm h VAL 52 CO -0.12 0.64 0.26 0.58 0.02 0.00 0.00 177.57 178.95 3hcm h VAL 53 N 0.39 0.86 -0.38 2.57 2.07 -1.16 -1.89 116.25 118.72 3hcm h VAL 53 Ca -0.08 -0.16 0.04 0.00 0.82 0.00 0.00 66.70 67.32 3hcm h VAL 53 Cb 1.48 0.34 -0.04 0.00 -1.52 0.00 0.00 31.29 31.55 3hcm h VAL 53 CO 0.17 0.09 0.15 0.44 0.02 0.00 0.00 177.57 178.43 3hcm h ASP 54 N 0.48 0.17 -0.44 0.57 3.32 -0.87 -2.03 116.42 117.62 3hcm h ASP 54 Ca 0.28 0.04 -0.14 0.00 0.02 0.00 0.00 57.03 57.22 3hcm h ASP 54 Cb 0.27 0.01 -0.01 0.00 0.22 0.00 0.00 39.33 39.82 3hcm h ASP 54 CO -0.24 0.14 -0.29 0.11 -1.72 0.00 0.00 179.24 177.24 3hcm h LYS 55 N 0.31 0.97 -0.10 3.56 1.79 -1.04 -0.25 116.57 121.81 3hcm h LYS 55 Ca 0.17 -0.46 -0.01 0.00 -2.18 0.00 0.00 60.65 58.17 3hcm h LYS 55 Cb 0.14 -0.01 -0.00 0.00 -1.58 0.00 0.00 32.23 30.77 3hcm h LYS 55 CO -0.16 1.13 0.02 0.28 -1.08 0.00 0.00 179.45 179.63 3hcm h VAL 56 N 0.81 1.21 -0.22 0.50 2.07 -1.26 -1.56 116.25 117.80 3hcm h VAL 56 Ca 0.09 -0.64 0.05 0.00 0.82 0.00 0.00 66.70 67.01 3hcm h VAL 56 Cb 0.88 1.45 -0.05 0.00 -1.52 0.00 0.00 31.29 32.05 3hcm h VAL 56 CO 0.08 0.18 -0.10 -0.03 0.02 0.00 0.00 177.57 177.73 3hcm h MET 57 N -0.06 -0.06 -0.73 1.57 1.85 -1.25 -0.54 114.93 115.71 3hcm h MET 57 Ca 0.03 0.00 0.10 0.00 -0.61 0.00 0.00 59.70 59.23 3hcm h MET 57 Cb 0.27 0.01 -0.08 0.00 0.43 0.00 0.00 31.60 32.24 3hcm h MET 57 CO 0.00 -0.04 0.36 1.49 -0.40 0.00 0.00 176.91 178.32 3hcm h GLU 58 N -0.06 0.57 -0.96 0.39 4.57 -0.95 0.46 114.58 118.61 3hcm h GLU 58 Ca 0.12 -0.03 0.04 0.00 -1.18 0.00 0.00 59.36 58.31 3hcm h GLU 58 Cb 0.24 -0.13 -0.06 0.00 -0.16 0.00 0.00 28.75 28.64 3hcm h GLU 58 CO -0.27 0.38 0.63 1.15 -1.18 0.00 0.00 179.01 179.72 3hcm h THR 59 N 0.59 1.14 0.00 0.32 2.02 -0.54 -3.20 112.91 113.25 3hcm h THR 59 Ca 0.37 -0.41 -0.21 0.00 0.77 0.00 0.00 66.41 66.93 3hcm h THR 59 Cb 0.42 -0.14 -0.04 0.00 -1.74 0.00 0.00 68.15 66.64 3hcm h THR 59 CO -0.29 0.22 -1.65 0.18 0.37 0.00 0.00 175.52 174.35 3hcm n LEU 60 N -4.45 0.68 -4.56 2.58 4.77 -0.28 -4.73 117.00 111.01 3hcm n LEU 60 Ca 0.13 0.30 -0.41 0.00 -0.03 0.00 0.00 56.01 56.01 3hcm n LEU 60 Cb 0.12 0.15 -0.03 0.00 -2.33 0.00 0.00 43.42 41.33 3hcm n LEU 60 CO 0.34 0.23 1.43 -0.62 -1.33 0.00 0.00 177.39 177.44 3hcm s ASP 61 N -5.70 6.41 0.02 -1.43 2.15 0.15 -4.81 116.67 113.46 3hcm s ASP 61 Ca -0.05 -1.27 -0.03 0.00 0.43 0.00 0.00 52.55 51.64 3hcm s ASP 61 Cb 0.09 -2.57 -0.28 0.00 -0.30 0.00 0.00 42.92 39.86 3hcm s ASP 61 CO 0.82 -1.59 0.92 0.78 -0.17 0.00 0.00 175.17 175.93 3hcm h ASN 62 N 9.89 0.39 0.68 -0.34 4.21 -1.86 -3.33 115.58 125.24 3hcm h ASN 62 Ca 0.12 -0.52 0.00 0.00 1.21 0.00 0.00 56.30 57.11 3hcm h ASN 62 Cb 1.02 -0.13 0.00 0.00 -1.12 0.00 0.00 38.32 38.09 3hcm h ASN 62 CO 1.40 1.42 -0.19 -0.90 -1.29 0.00 0.00 177.43 177.87 3hcm n ASP 63 N -3.46 0.28 0.00 5.81 5.68 -1.26 -4.95 116.55 118.64 3hcm n ASP 63 Ca -0.15 -0.00 0.00 0.00 -0.50 0.00 0.00 54.79 54.14 3hcm n ASP 63 Cb 1.04 -0.15 0.00 0.00 -1.14 0.00 0.00 41.12 40.87 3hcm n ASP 63 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 3hcm n GLY 64 N 1.45 0.63 0.00 6.12 0.00 -1.25 -4.96 105.19 107.18 3hcm n GLY 64 Ca 0.08 0.00 0.09 0.00 0.00 0.00 0.00 46.02 46.19 3hcm n GLY 64 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 3hcm n ASP 65 N 0.00 0.00 0.00 1.61 5.68 -1.26 -4.89 116.55 117.69 3hcm n ASP 65 Ca 0.00 -1.07 0.00 0.00 -0.50 0.00 0.00 54.79 53.22 3hcm n ASP 65 Cb 0.00 0.00 0.00 0.00 -1.14 0.00 0.00 41.12 39.98 3hcm n ASP 65 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 3hcm n GLY 66 N 0.53 0.42 3.51 6.12 0.00 -1.26 -5.01 105.19 109.50 3hcm n GLY 66 Ca 0.13 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.91 3hcm n GLY 66 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3hcm s GLU 67 N -0.60 1.74 -0.35 1.61 2.02 -1.26 -4.63 118.70 117.23 3hcm s GLU 67 Ca 0.00 -1.93 -0.09 0.00 0.02 0.00 0.00 54.97 52.96 3hcm s GLU 67 Cb 0.00 -1.35 0.03 0.00 0.10 0.00 0.00 34.13 32.91 3hcm s GLU 67 CO 0.00 -0.01 0.16 0.00 0.02 0.00 0.00 175.26 175.43 3hcm n ASP 69 N 4.93 0.74 -0.14 0.00 5.68 -1.26 0.25 116.55 126.75 3hcm n ASP 69 Ca -0.12 -1.66 -0.07 0.00 -0.50 0.00 0.00 54.79 52.43 3hcm n ASP 69 Cb 0.46 -0.45 0.08 0.00 -1.14 0.00 0.00 41.12 40.07 3hcm n ASP 69 CO 0.00 0.00 0.00 0.15 -1.33 0.00 0.00 177.20 176.02 3hcm h PHE 70 N -0.68 0.99 -0.50 2.11 3.57 -1.99 0.18 116.94 120.61 3hcm h PHE 70 Ca -0.22 -0.18 0.03 0.00 3.53 0.00 0.00 57.97 61.13 3hcm h PHE 70 Cb 0.78 -0.25 -0.04 0.00 2.79 0.00 0.00 35.95 39.23 3hcm h PHE 70 CO 0.00 0.93 0.28 0.37 -2.23 0.00 0.00 178.31 177.66 3hcm h GLN 71 N 0.82 0.54 -0.04 1.11 4.15 -1.96 -0.19 115.11 119.53 3hcm h GLN 71 Ca 0.14 -0.03 -0.12 0.00 0.77 0.00 0.00 58.65 59.41 3hcm h GLN 71 Cb 0.59 -0.12 -0.01 0.00 0.21 0.00 0.00 27.48 28.14 3hcm h GLN 71 CO 0.04 0.36 -0.52 0.93 -1.93 0.00 0.00 178.83 177.70 3hcm h GLU 72 N 0.55 0.11 -0.07 1.69 5.08 -1.69 -2.09 114.58 118.18 3hcm h GLU 72 Ca 0.21 -0.06 -0.01 0.00 -1.00 0.00 0.00 59.36 58.50 3hcm h GLU 72 Cb 0.07 0.01 -0.00 0.00 0.50 0.00 0.00 28.75 29.32 3hcm h GLU 72 CO -0.12 0.61 0.00 0.35 -1.00 0.00 0.00 179.01 178.85 3hcm h PHE 73 N 0.09 0.13 -0.98 4.33 3.57 -0.38 -2.30 116.94 121.40 3hcm h PHE 73 Ca 0.00 -0.02 0.07 0.00 3.53 0.00 0.00 57.97 61.54 3hcm h PHE 73 Cb 0.95 -0.03 -0.07 0.00 2.79 0.00 0.00 35.95 39.59 3hcm h PHE 73 CO 0.01 0.39 0.63 0.52 -2.23 0.00 0.00 178.31 177.63 3hcm h MET 74 N -0.16 1.10 -0.80 1.11 2.86 -0.94 0.76 114.93 118.85 3hcm h MET 74 Ca 0.02 -0.07 0.03 0.00 -2.06 0.00 0.00 59.70 57.63 3hcm h MET 74 Cb 0.33 -0.25 -0.05 0.00 0.06 0.00 0.00 31.60 31.70 3hcm h MET 74 CO 0.00 0.73 0.51 0.00 1.06 0.00 0.00 176.91 179.21 3hcm h ALA 75 N 1.47 1.06 -0.55 6.32 0.00 -1.36 -0.75 119.26 125.46 3hcm h ALA 75 Ca 0.42 -0.03 -0.04 0.00 0.00 0.00 0.00 54.91 55.26 3hcm h ALA 75 Cb 0.18 -0.27 -0.02 0.00 0.00 0.00 0.00 17.79 17.68 3hcm h ALA 75 CO -0.17 0.33 0.18 0.35 0.00 0.00 0.00 179.25 179.94 3hcm h PHE 76 N 0.99 0.87 -0.71 0.00 3.57 -0.74 -2.20 116.94 118.73 3hcm h PHE 76 Ca 0.32 -0.08 0.07 0.00 3.53 0.00 0.00 57.97 61.81 3hcm h PHE 76 Cb 0.02 -0.25 -0.06 0.00 2.79 0.00 0.00 35.95 38.44 3hcm h PHE 76 CO -0.03 0.73 0.39 0.28 -2.23 0.00 0.00 178.31 177.45 3hcm h VAL 77 N 0.75 0.93 -0.63 1.41 2.07 -0.65 -1.12 116.25 119.01 3hcm h VAL 77 Ca 0.18 -0.24 -0.06 0.00 0.82 0.00 0.00 66.70 67.40 3hcm h VAL 77 Cb 0.27 0.18 -0.03 0.00 -1.52 0.00 0.00 31.29 30.19 3hcm h VAL 77 CO -0.01 0.13 0.15 0.00 0.02 0.00 0.00 177.57 177.86 3hcm h ALA 78 N 1.39 1.08 0.00 1.67 0.00 -0.83 0.14 119.26 122.70 3hcm h ALA 78 Ca 0.33 -0.23 -0.11 0.00 0.00 0.00 0.00 54.91 54.90 3hcm h ALA 78 Cb 0.26 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 17.79 3hcm h ALA 78 CO -0.22 0.61 -0.54 0.52 0.00 0.00 0.00 179.25 179.62 3hcm h MET 79 N 0.95 0.00 0.00 0.00 2.07 -0.77 0.53 114.93 117.71 3hcm h MET 79 Ca 0.20 0.00 -0.03 0.00 -2.07 0.00 0.00 59.70 57.80 3hcm h MET 79 Cb 0.34 0.00 0.00 0.00 -1.87 0.00 0.00 31.60 30.07 3hcm h MET 79 CO 0.00 0.54 -0.14 0.28 1.07 0.00 0.00 176.91 178.67 3hcm h VAL 80 N 0.00 1.60 -0.51 -2.22 2.07 -0.98 -1.78 116.25 114.43 3hcm h VAL 80 Ca -0.01 -1.94 0.03 0.00 0.82 0.00 0.00 66.70 65.60 3hcm h VAL 80 Cb 1.25 2.87 -0.04 0.00 -1.52 0.00 0.00 31.29 33.85 3hcm h VAL 80 CO 0.07 0.52 0.28 0.74 0.02 0.00 0.00 177.57 179.20 3hcm h THR 81 N -0.66 1.00 -0.03 2.57 2.02 -0.88 0.12 112.91 117.05 3hcm h THR 81 Ca -0.02 -0.19 0.01 0.00 0.77 0.00 0.00 66.41 66.98 3hcm h THR 81 Cb 0.92 0.41 -0.01 0.00 -1.74 0.00 0.00 68.15 67.74 3hcm h THR 81 CO 0.03 0.10 -0.01 0.74 0.37 0.00 0.00 175.52 176.75 3hcm h THR 82 N 0.54 0.97 -0.70 3.16 2.02 -0.03 -0.95 112.91 117.92 3hcm h THR 82 Ca 0.21 -0.00 0.14 0.00 0.77 0.00 0.00 66.41 67.53 3hcm h THR 82 Cb 0.08 0.97 -0.13 0.00 -1.74 0.00 0.00 68.15 67.33 3hcm h THR 82 CO -0.13 0.00 -0.22 0.00 0.37 0.00 0.00 175.52 175.54 3hcm h ALA 83 N 1.03 0.36 -0.37 6.16 0.00 -0.53 1.09 119.26 126.99 3hcm h ALA 83 Ca 0.02 0.26 -0.07 0.00 0.00 0.00 0.00 54.91 55.12 3hcm h ALA 83 Cb 0.02 0.61 -0.02 0.00 0.00 0.00 0.00 17.79 18.41 3hcm h ALA 83 CO -0.03 -0.47 -0.05 0.00 0.00 0.00 0.00 179.25 178.69 3hcm h HIS 85 N 0.57 -0.25 -0.81 0.00 6.17 -0.28 -3.11 115.15 117.44 3hcm h HIS 85 Ca 0.11 -0.01 0.20 0.00 0.71 0.00 0.00 60.37 61.38 3hcm h HIS 85 Cb 0.43 0.08 -0.14 0.00 2.52 0.00 0.00 27.41 30.31 3hcm h HIS 85 CO 0.02 0.14 0.10 0.93 0.71 0.00 0.00 177.93 179.83 3hcm h GLU 86 N -0.78 0.14 -0.08 5.26 5.08 0.13 -2.78 114.58 121.55 3hcm h GLU 86 Ca -0.03 -0.01 0.02 0.00 -1.00 0.00 0.00 59.36 58.34 3hcm h GLU 86 Cb 0.51 -0.03 -0.03 0.00 0.50 0.00 0.00 28.75 29.69 3hcm h GLU 86 CO 0.05 0.09 -0.29 0.35 -1.00 0.00 0.00 179.01 178.21 3hcm h PHE 87 N 0.15 -0.87 -3.69 4.33 3.57 -0.85 -3.42 116.94 116.15 3hcm h PHE 87 Ca 0.47 0.03 -0.51 0.00 3.53 0.00 0.00 57.97 61.50 3hcm h PHE 87 Cb 0.88 0.39 0.01 0.00 2.79 0.00 0.00 35.95 40.02 3hcm h PHE 87 CO -0.36 -0.29 0.47 -0.06 -2.23 0.00 0.00 178.31 175.84 3hcm s PHE 88 N -4.44 3.61 -0.39 0.41 0.08 -1.05 -5.02 117.98 111.18 3hcm s PHE 88 Ca -0.08 1.66 -0.29 0.00 0.12 0.00 0.00 56.93 58.34 3hcm s PHE 88 Cb 0.04 -3.26 0.02 0.00 -0.57 0.00 0.00 43.02 39.24 3hcm s PHE 88 CO 0.33 -0.52 1.16 -1.83 -0.10 0.00 0.00 175.22 174.26 3hcm s GLU 89 N -0.93 3.87 0.00 0.44 -1.05 -1.26 -4.92 118.70 114.84 3hcm s GLU 89 Ca 0.47 0.89 0.04 0.00 -0.15 0.00 0.00 54.97 56.22 3hcm s GLU 89 Cb -0.30 -3.85 0.03 0.00 -0.44 0.00 0.00 34.13 29.57 3hcm s GLU 89 CO 0.38 -1.18 0.64 -2.39 0.95 0.00 0.00 175.26 173.65