#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jo0 s THR 3 N 0.00 5.27 -0.02 12.58 2.01 -1.26 -4.32 115.64 129.89 1jo0 s THR 3 Ca 0.00 0.30 0.04 0.00 0.31 0.00 0.00 61.69 62.34 1jo0 s THR 3 Cb 0.00 -3.58 -0.03 0.00 0.01 0.00 0.00 72.50 68.90 1jo0 s THR 3 CO 0.00 0.22 -0.13 -0.76 -0.69 0.00 0.00 174.62 173.26 1jo0 s LEU 4 N 1.84 2.83 0.95 4.42 1.43 -1.26 -5.13 118.68 123.76 1jo0 s LEU 4 Ca 0.10 -0.21 -0.13 0.00 -1.03 0.00 0.00 54.13 52.86 1jo0 s LEU 4 Cb -0.16 -1.61 0.16 0.00 0.03 0.00 0.00 46.19 44.61 1jo0 s LEU 4 CO 0.10 0.32 1.13 -0.94 0.23 0.00 0.00 176.35 177.19 1jo0 s SER 5 N -0.99 3.15 0.09 2.29 1.04 -1.26 -4.85 113.70 113.16 1jo0 s SER 5 Ca 0.13 0.99 -0.22 0.00 0.48 0.00 0.00 55.95 57.33 1jo0 s SER 5 Cb -0.11 -1.57 -0.13 0.00 0.10 0.00 0.00 66.02 64.31 1jo0 s SER 5 CO 0.03 -2.78 1.68 0.74 0.98 0.00 0.00 173.24 173.89 1jo0 h THR 6 N -1.65 1.08 -0.42 2.02 2.02 -2.00 -0.95 112.91 113.00 1jo0 h THR 6 Ca -0.51 -0.22 -0.09 0.00 0.77 0.00 0.00 66.41 66.36 1jo0 h THR 6 Cb 1.33 1.08 -0.02 0.00 -1.74 0.00 0.00 68.15 68.80 1jo0 h THR 6 CO 0.60 0.07 -0.09 0.07 0.37 0.00 0.00 175.52 176.54 1jo0 h LYS 7 N 0.04 0.74 -0.29 6.66 2.10 -1.99 -0.41 116.57 123.42 1jo0 h LYS 7 Ca 0.03 -0.23 -0.00 0.00 -2.00 0.00 0.00 60.65 58.45 1jo0 h LYS 7 Cb 0.07 -0.07 -0.01 0.00 -0.90 0.00 0.00 32.23 31.32 1jo0 h LYS 7 CO -0.00 0.81 0.18 1.96 -2.00 0.00 0.00 179.45 180.39 1jo0 h GLN 8 N 0.68 0.40 -0.79 0.07 4.20 -1.85 -1.39 115.11 116.43 1jo0 h GLN 8 Ca 0.12 -0.04 -0.01 0.00 0.06 0.00 0.00 58.65 58.79 1jo0 h GLN 8 Cb 0.54 -0.08 -0.04 0.00 0.30 0.00 0.00 27.48 28.20 1jo0 h GLN 8 CO 0.03 0.31 0.47 0.87 -0.67 0.00 0.00 178.83 179.84 1jo0 h LYS 9 N 0.38 1.08 -0.58 1.46 1.57 -0.42 -1.74 116.57 118.31 1jo0 h LYS 9 Ca 0.11 -0.10 -0.06 0.00 -1.87 0.00 0.00 60.65 58.72 1jo0 h LYS 9 Cb 0.01 -0.22 -0.03 0.00 0.08 0.00 0.00 32.23 32.07 1jo0 h LYS 9 CO -0.02 0.77 0.12 0.37 -0.57 0.00 0.00 179.45 180.11 1jo0 h GLN 10 N 1.08 0.92 -0.17 3.15 5.75 -0.97 -0.31 115.11 124.56 1jo0 h GLN 10 Ca 0.28 -0.21 0.00 0.00 -0.15 0.00 0.00 58.65 58.58 1jo0 h GLN 10 Cb -0.03 -0.13 -0.01 0.00 1.07 0.00 0.00 27.48 28.39 1jo0 h GLN 10 CO -0.05 0.84 0.11 0.35 -2.65 0.00 0.00 178.83 177.42 1jo0 h PHE 11 N 0.87 0.20 -0.28 3.99 3.57 -0.80 -2.45 116.94 122.05 1jo0 h PHE 11 Ca 0.18 0.01 -0.09 0.00 3.53 0.00 0.00 57.97 61.60 1jo0 h PHE 11 Cb 0.35 -0.07 -0.01 0.00 2.79 0.00 0.00 35.95 39.01 1jo0 h PHE 11 CO 0.02 0.12 -0.22 -0.07 -2.23 0.00 0.00 178.31 175.93 1jo0 h LEU 12 N 0.22 0.52 -1.01 0.59 3.38 -0.85 -2.20 115.31 115.96 1jo0 h LEU 12 Ca 0.06 -0.17 0.02 0.00 0.09 0.00 0.00 57.88 57.88 1jo0 h LEU 12 Cb -0.02 -0.14 -0.05 0.00 0.09 0.00 0.00 40.66 40.54 1jo0 h LEU 12 CO -0.02 0.74 0.67 0.11 0.09 0.00 0.00 178.44 180.03 1jo0 h LYS 13 N 0.46 1.31 -0.66 1.13 1.57 -0.79 -0.22 116.57 119.37 1jo0 h LYS 13 Ca 0.07 -0.08 -0.06 0.00 -1.87 0.00 0.00 60.65 58.71 1jo0 h LYS 13 Cb 0.64 -0.30 -0.03 0.00 0.08 0.00 0.00 32.23 32.63 1jo0 h LYS 13 CO 0.05 0.87 0.19 0.78 -0.57 0.00 0.00 179.45 180.76 1jo0 h GLY 14 N 1.35 1.11 1.27 3.86 0.00 -0.94 -2.58 103.07 107.14 1jo0 h GLY 14 Ca 0.38 -0.68 -0.17 0.00 0.00 0.00 0.00 47.33 46.86 1jo0 h GLY 14 CO -0.09 0.63 -0.51 -2.00 0.00 0.00 0.00 176.54 174.57 1jo0 h LEU 15 N 0.96 0.85 -1.80 3.11 5.85 -1.19 -3.15 115.31 119.94 1jo0 h LEU 15 Ca 0.21 -0.44 -0.02 0.00 0.84 0.00 0.00 57.88 58.47 1jo0 h LEU 15 Cb 0.33 -0.24 -0.00 0.00 0.37 0.00 0.00 40.66 41.11 1jo0 h LEU 15 CO -0.00 1.21 -0.11 0.00 -0.34 0.00 0.00 178.44 179.20 1jo0 h ALA 16 N 0.82 1.15 -0.19 1.25 0.00 -0.74 -0.85 119.26 120.69 1jo0 h ALA 16 Ca 0.02 -0.10 0.06 0.00 0.00 0.00 0.00 54.91 54.89 1jo0 h ALA 16 Cb 1.09 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.86 1jo0 h ALA 16 CO 0.11 0.13 0.23 1.25 0.00 0.00 0.00 179.25 180.98 1jo0 h HIS 17 N 0.00 0.00 -0.23 0.00 -0.00 -1.42 -0.76 115.15 112.74 1jo0 h HIS 17 Ca -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 60.37 60.37 1jo0 h HIS 17 Cb 0.41 0.00 0.00 0.00 -0.00 0.00 0.00 27.41 27.82 1jo0 h HIS 17 CO 0.00 0.00 0.00 0.72 -0.00 0.00 0.00 177.93 178.65 1jo0 n HIS 18 N -3.69 0.28 -4.05 5.26 -0.00 -0.33 -4.95 115.22 107.74 1jo0 n HIS 18 Ca 0.02 -0.14 -0.29 0.00 -0.00 0.00 0.00 57.72 57.30 1jo0 n HIS 18 Cb 0.36 0.00 -0.06 0.00 -0.00 0.00 0.00 29.99 30.28 1jo0 n HIS 18 CO 0.00 0.00 0.00 -0.51 -0.00 0.00 0.00 176.34 175.83 1jo0 s LEU 19 N -1.63 3.82 0.22 2.41 1.43 -0.29 -5.13 118.68 119.50 1jo0 s LEU 19 Ca 0.35 -0.03 0.06 0.00 -1.03 0.00 0.00 54.13 53.47 1jo0 s LEU 19 Cb 0.20 -2.48 -0.04 0.00 0.03 0.00 0.00 46.19 43.91 1jo0 s LEU 19 CO 0.30 0.14 0.21 0.20 0.23 0.00 0.00 176.35 177.43 1jo0 s ASN 20 N -2.58 5.68 0.44 2.29 0.01 -1.26 -5.03 114.94 114.49 1jo0 s ASN 20 Ca 0.30 -0.15 -0.25 0.00 -0.71 0.00 0.00 52.86 52.05 1jo0 s ASN 20 Cb -0.12 -1.51 -0.09 0.00 0.41 0.00 0.00 41.25 39.94 1jo0 s ASN 20 CO 0.22 -0.01 1.29 -2.65 -1.51 0.00 0.00 177.10 174.44 1jo0 n PRO 21 N -0.94 1.92 0.00 -0.60 -0.02 -1.26 -4.54 135.00 129.56 1jo0 n PRO 21 Ca -0.08 0.69 0.03 0.00 -2.02 0.00 0.00 63.50 62.12 1jo0 n PRO 21 Cb 0.57 -2.42 -0.02 0.00 -0.02 0.00 0.00 33.50 31.61 1jo0 n PRO 21 CO 0.00 0.00 0.00 1.33 1.98 0.00 0.00 175.50 178.81 1jo0 n VAL 22 N -0.31 0.00 -4.12 -1.45 0.24 -0.48 -4.97 118.33 107.23 1jo0 n VAL 22 Ca 0.07 -0.39 -0.16 0.00 -2.04 0.00 0.00 64.34 61.82 1jo0 n VAL 22 Cb 0.40 1.04 -0.15 0.00 -1.47 0.00 0.00 33.84 33.67 1jo0 n VAL 22 CO 0.00 0.00 0.00 -0.69 -2.14 0.00 0.00 176.83 174.00 1jo0 s VAL 23 N -1.35 0.36 -0.08 3.34 1.01 -1.21 -5.05 120.40 117.43 1jo0 s VAL 23 Ca 0.04 -0.17 0.04 0.00 0.00 0.00 0.00 61.98 61.88 1jo0 s VAL 23 Cb 0.05 -0.33 0.00 0.00 0.00 0.00 0.00 36.38 36.11 1jo0 s VAL 23 CO 0.22 0.11 -0.19 -0.04 0.00 0.00 0.00 175.10 175.21 1jo0 s MET 24 N 0.03 2.35 -0.11 2.72 1.00 -1.26 -0.57 119.30 123.46 1jo0 s MET 24 Ca 0.00 -0.67 -0.14 0.00 0.00 0.00 0.00 55.69 54.88 1jo0 s MET 24 Cb -0.03 -1.86 -0.05 0.00 0.00 0.00 0.00 34.83 32.89 1jo0 s MET 24 CO -0.00 0.14 0.32 -0.51 0.00 0.00 0.00 175.02 174.97 1jo0 s LEU 25 N 0.39 4.33 0.00 -0.03 1.02 -0.04 -4.95 118.68 119.39 1jo0 s LEU 25 Ca -0.14 0.66 0.00 0.00 0.02 0.00 0.00 54.13 54.66 1jo0 s LEU 25 Cb -0.16 -2.42 0.00 0.00 0.02 0.00 0.00 46.19 43.63 1jo0 s LEU 25 CO 0.06 0.19 0.00 0.61 0.02 0.00 0.00 176.35 177.23 1jo0 n GLY 26 N 2.77 2.14 0.19 -3.19 0.00 -1.26 -3.68 105.19 102.16 1jo0 n GLY 26 Ca -0.13 -1.80 0.14 0.00 0.00 0.00 0.00 46.02 44.23 1jo0 n GLY 26 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 173.32 171.99 1jo0 h GLY 27 N 0.00 0.00 -2.60 -0.02 0.00 -1.98 -2.90 103.07 95.57 1jo0 h GLY 27 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 1jo0 h GLY 27 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 176.54 177.24 1jo0 n ASN 28 N -2.58 3.96 0.00 0.19 3.02 -1.26 -5.02 115.26 113.57 1jo0 n ASN 28 Ca 0.01 -2.38 0.00 0.00 -0.03 0.00 0.00 54.58 52.18 1jo0 n ASN 28 Cb 0.25 -0.53 0.00 0.00 -0.61 0.00 0.00 39.78 38.89 1jo0 n ASN 28 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1jo0 n GLY 29 N 0.93 2.87 3.49 7.41 0.00 -1.10 -4.23 105.19 114.56 1jo0 n GLY 29 Ca 0.21 -0.30 -0.43 0.00 0.00 0.00 0.00 46.02 45.50 1jo0 n GLY 29 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 1jo0 s LEU 30 N 0.00 4.68 0.71 0.99 2.96 -1.26 -4.60 118.68 122.16 1jo0 s LEU 30 Ca 0.00 -2.26 -0.04 0.00 -0.22 0.00 0.00 54.13 51.60 1jo0 s LEU 30 Cb 0.00 -2.45 0.09 0.00 0.50 0.00 0.00 46.19 44.34 1jo0 s LEU 30 CO 0.00 -1.06 1.00 0.42 -1.32 0.00 0.00 176.35 175.39 1jo0 s THR 31 N 2.90 2.27 0.33 3.68 -4.23 -1.26 -4.91 115.64 114.42 1jo0 s THR 31 Ca 0.40 -0.42 0.02 0.00 -1.18 0.00 0.00 61.69 60.51 1jo0 s THR 31 Cb -0.03 -2.86 0.19 0.00 1.34 0.00 0.00 72.50 71.15 1jo0 s THR 31 CO -0.05 0.00 1.90 -0.33 -0.54 0.00 0.00 174.62 175.60 1jo0 h GLU 32 N -0.57 0.68 -0.47 3.99 4.39 -1.97 -1.35 114.58 119.28 1jo0 h GLU 32 Ca -0.41 -0.11 -0.01 0.00 0.34 0.00 0.00 59.36 59.17 1jo0 h GLU 32 Cb 1.29 -0.12 -0.02 0.00 -0.10 0.00 0.00 28.75 29.80 1jo0 h GLU 32 CO 0.49 0.60 0.26 0.78 -1.16 0.00 0.00 179.01 179.98 1jo0 h GLY 33 N 0.85 0.70 0.95 -3.84 0.00 -1.98 -0.77 103.07 98.98 1jo0 h GLY 33 Ca 0.16 -0.32 -0.04 0.00 0.00 0.00 0.00 47.33 47.14 1jo0 h GLY 33 CO -0.01 0.30 0.13 -2.08 0.00 0.00 0.00 176.54 174.89 1jo0 h VAL 34 N 0.62 1.22 -0.86 4.60 2.07 -1.79 -1.10 116.25 121.01 1jo0 h VAL 34 Ca 0.17 -0.73 0.06 0.00 0.82 0.00 0.00 66.70 67.01 1jo0 h VAL 34 Cb 0.05 0.89 -0.06 0.00 -1.52 0.00 0.00 31.29 30.65 1jo0 h VAL 34 CO -0.03 0.26 0.54 -0.07 0.02 0.00 0.00 177.57 178.29 1jo0 h LEU 35 N 0.55 0.85 -1.12 2.57 3.38 -1.12 0.61 115.31 121.05 1jo0 h LEU 35 Ca 0.14 0.01 -0.02 0.00 0.09 0.00 0.00 57.88 58.10 1jo0 h LEU 35 Cb 0.27 -0.17 -0.03 0.00 0.09 0.00 0.00 40.66 40.82 1jo0 h LEU 35 CO -0.00 0.55 0.34 0.00 0.09 0.00 0.00 178.44 179.42 1jo0 h ALA 36 N 1.40 1.32 -0.63 1.53 0.00 -0.62 -0.41 119.26 121.85 1jo0 h ALA 36 Ca 0.37 -0.13 -0.05 0.00 0.00 0.00 0.00 54.91 55.11 1jo0 h ALA 36 Cb 0.15 -0.27 -0.03 0.00 0.00 0.00 0.00 17.79 17.64 1jo0 h ALA 36 CO -0.17 0.54 0.21 0.93 0.00 0.00 0.00 179.25 180.76 1jo0 h GLU 37 N 0.96 0.97 -0.36 0.00 5.08 -0.57 -1.37 114.58 119.29 1jo0 h GLU 37 Ca 0.24 -0.20 -0.05 0.00 -1.00 0.00 0.00 59.36 58.34 1jo0 h GLU 37 Cb 0.08 -0.15 -0.01 0.00 0.50 0.00 0.00 28.75 29.17 1jo0 h GLU 37 CO -0.03 0.85 0.03 0.82 -1.00 0.00 0.00 179.01 179.67 1jo0 h ILE 38 N 0.90 1.25 -0.29 3.13 2.04 -0.50 0.00 117.51 124.05 1jo0 h ILE 38 Ca 0.21 -0.92 0.06 0.00 1.00 0.00 0.00 64.86 65.21 1jo0 h ILE 38 Cb 0.27 1.14 -0.06 0.00 -0.74 0.00 0.00 36.82 37.43 1jo0 h ILE 38 CO -0.01 0.31 -0.10 -0.33 0.00 0.00 0.00 178.15 178.01 1jo0 h GLU 39 N 0.44 -0.04 -0.71 2.37 4.39 -0.97 0.13 114.58 120.19 1jo0 h GLU 39 Ca 0.11 0.00 -0.01 0.00 0.34 0.00 0.00 59.36 59.80 1jo0 h GLU 39 Cb 0.41 0.01 -0.03 0.00 -0.10 0.00 0.00 28.75 29.04 1jo0 h GLU 39 CO 0.01 -0.03 0.42 -0.91 -1.16 0.00 0.00 179.01 177.35 1jo0 h ASN 40 N -0.05 0.86 -0.45 1.42 -0.26 -1.10 -1.27 115.58 114.74 1jo0 h ASN 40 Ca 0.15 -0.07 -0.06 0.00 -0.56 0.00 0.00 56.30 55.76 1jo0 h ASN 40 Cb 0.27 -0.22 -0.02 0.00 -1.06 0.00 0.00 38.32 37.29 1jo0 h ASN 40 CO -0.33 0.67 0.05 0.00 -1.06 0.00 0.00 177.43 176.77 1jo0 h ALA 41 N 1.22 0.60 -0.81 -0.83 0.00 -0.47 -1.76 119.26 117.20 1jo0 h ALA 41 Ca 0.25 -0.24 -0.00 0.00 0.00 0.00 0.00 54.91 54.92 1jo0 h ALA 41 Cb -0.02 -0.17 -0.04 0.00 0.00 0.00 0.00 17.79 17.56 1jo0 h ALA 41 CO -0.05 0.34 0.49 -0.07 0.00 0.00 0.00 179.25 179.96 1jo0 h LEU 42 N 0.61 0.98 -1.04 0.00 3.38 -0.52 0.49 115.31 119.21 1jo0 h LEU 42 Ca 0.13 -0.07 -0.05 0.00 0.09 0.00 0.00 57.88 57.98 1jo0 h LEU 42 Cb 0.42 -0.25 -0.02 0.00 0.09 0.00 0.00 40.66 40.90 1jo0 h LEU 42 CO 0.01 0.76 0.09 0.78 0.09 0.00 0.00 178.44 180.17 1jo0 h ASN 43 N 1.12 0.73 0.31 -0.43 2.35 -1.01 0.20 115.58 118.85 1jo0 h ASN 43 Ca 0.29 -0.14 -0.33 0.00 -0.55 0.00 0.00 56.30 55.57 1jo0 h ASN 43 Cb -0.04 -0.19 0.03 0.00 0.05 0.00 0.00 38.32 38.17 1jo0 h ASN 43 CO -0.05 0.74 -1.46 0.45 -1.65 0.00 0.00 177.43 175.46 1jo0 h HIS 44 N 0.75 0.92 0.00 1.19 3.86 -0.99 -3.42 115.15 117.46 1jo0 h HIS 44 Ca 0.16 -0.67 -0.06 0.00 -1.16 0.00 0.00 60.37 58.64 1jo0 h HIS 44 Cb 0.32 -0.04 -0.01 0.00 1.06 0.00 0.00 27.41 28.74 1jo0 h HIS 44 CO 0.02 1.53 -1.47 0.72 0.86 0.00 0.00 177.93 179.58 1jo0 n HIS 45 N -3.69 0.00 0.00 2.45 8.25 0.13 -4.98 115.22 117.38 1jo0 n HIS 45 Ca -0.16 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.30 1jo0 n HIS 45 Cb 1.10 -0.29 0.00 0.00 1.12 0.00 0.00 29.99 31.92 1jo0 n HIS 45 CO 0.00 0.00 0.00 0.39 0.64 0.00 0.00 176.34 177.37 1jo0 n GLU 46 N -2.01 0.00 -3.69 -0.41 1.02 0.05 -4.78 120.64 110.82 1jo0 n GLU 46 Ca -0.06 0.00 -0.37 0.00 -0.02 0.00 0.00 57.16 56.71 1jo0 n GLU 46 Cb 0.45 0.00 -0.12 0.00 -0.02 0.00 0.00 31.44 31.75 1jo0 n GLU 46 CO 0.00 0.00 0.00 -1.17 1.18 0.00 0.00 177.13 177.14 1jo0 s LEU 47 N 0.00 3.74 0.05 -4.62 2.96 -1.26 -1.18 118.68 118.37 1jo0 s LEU 47 Ca 0.00 -0.09 0.01 0.00 -0.22 0.00 0.00 54.13 53.83 1jo0 s LEU 47 Cb 0.00 -2.02 -0.03 0.00 0.50 0.00 0.00 46.19 44.64 1jo0 s LEU 47 CO 0.00 -0.03 -0.06 0.27 -1.32 0.00 0.00 176.35 175.22 1jo0 s ILE 48 N 1.60 0.40 -0.12 6.68 -4.36 -0.35 -5.01 121.20 120.03 1jo0 s ILE 48 Ca 0.07 -1.25 -0.03 0.00 -0.26 0.00 0.00 60.65 59.17 1jo0 s ILE 48 Cb -0.15 -0.78 -0.03 0.00 1.25 0.00 0.00 42.46 42.74 1jo0 s ILE 48 CO 0.07 -0.57 -0.02 -0.54 0.24 0.00 0.00 174.94 174.12 1jo0 s LYS 49 N -2.18 3.36 -0.16 0.37 1.02 -1.26 -0.86 119.74 120.03 1jo0 s LYS 49 Ca -0.06 -0.47 0.01 0.00 0.02 0.00 0.00 55.97 55.47 1jo0 s LYS 49 Cb -0.05 -2.86 0.01 0.00 -0.52 0.00 0.00 37.83 34.41 1jo0 s LYS 49 CO -0.02 0.45 -0.19 0.08 -0.92 0.00 0.00 175.35 174.74 1jo0 s VAL 50 N -0.19 2.20 -0.20 3.17 1.01 0.08 -1.38 120.40 125.09 1jo0 s VAL 50 Ca 0.04 -0.91 -0.20 0.00 0.00 0.00 0.00 61.98 60.91 1jo0 s VAL 50 Cb -0.13 -1.91 -0.03 0.00 0.00 0.00 0.00 36.38 34.32 1jo0 s VAL 50 CO 0.02 0.54 0.61 -0.75 0.00 0.00 0.00 175.10 175.52 1jo0 s LYS 51 N 1.04 4.21 -0.82 2.72 2.20 0.26 -0.96 119.74 128.39 1jo0 s LYS 51 Ca -0.01 0.58 0.01 0.00 -0.36 0.00 0.00 55.97 56.19 1jo0 s LYS 51 Cb -0.14 -3.57 0.21 0.00 -1.51 0.00 0.00 37.83 32.81 1jo0 s LYS 51 CO -0.06 -0.22 0.71 0.28 -0.36 0.00 0.00 175.35 175.70 1jo0 n VAL 52 N 4.66 2.58 -2.38 4.02 0.31 0.80 -0.86 118.33 127.46 1jo0 n VAL 52 Ca -0.02 -5.08 -0.34 0.00 -0.01 0.00 0.00 64.34 58.89 1jo0 n VAL 52 Cb 0.50 -2.27 -0.02 0.00 -0.91 0.00 0.00 33.84 31.14 1jo0 n VAL 52 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1jo0 s ALA 53 N -1.60 2.82 0.00 3.52 0.00 -1.24 -4.11 121.76 121.15 1jo0 s ALA 53 Ca 0.28 0.58 0.00 0.00 0.00 0.00 0.00 51.96 52.82 1jo0 s ALA 53 Cb -0.03 -3.26 0.00 0.00 0.00 0.00 0.00 23.12 19.83 1jo0 s ALA 53 CO -0.12 -0.49 0.00 0.41 0.00 0.00 0.00 175.76 175.55 1jo0 n GLY 54 N -0.40 0.74 3.37 0.00 0.00 -1.26 -4.88 105.19 102.77 1jo0 n GLY 54 Ca 0.09 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.80 1jo0 n GLY 54 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1jo0 s ALA 55 N -2.74 2.35 1.01 4.61 0.00 -1.26 -5.07 121.76 120.66 1jo0 s ALA 55 Ca 0.00 -1.13 -0.13 0.00 0.00 0.00 0.00 51.96 50.70 1jo0 s ALA 55 Cb 0.00 -0.65 0.18 0.00 0.00 0.00 0.00 23.12 22.65 1jo0 s ALA 55 CO 0.00 0.54 1.04 -0.40 0.00 0.00 0.00 175.76 176.94 1jo0 n ASP 56 N 2.17 -0.04 0.10 0.00 3.85 -1.26 -4.63 116.55 116.74 1jo0 n ASP 56 Ca -0.16 -1.36 -0.13 0.00 -0.71 0.00 0.00 54.79 52.43 1jo0 n ASP 56 Cb 0.52 -0.80 -0.08 0.00 -1.35 0.00 0.00 41.12 39.41 1jo0 n ASP 56 CO 0.00 0.00 0.00 -0.09 -1.01 0.00 0.00 177.20 176.10 1jo0 h ARG 57 N 0.00 -0.16 -0.24 0.11 2.43 -1.99 0.22 114.38 114.75 1jo0 h ARG 57 Ca -0.34 0.01 -0.13 0.00 -0.81 0.00 0.00 59.98 58.71 1jo0 h ARG 57 Cb 0.94 0.04 -0.01 0.00 -0.42 0.00 0.00 29.97 30.51 1jo0 h ARG 57 CO 0.24 -0.07 -0.39 0.93 -1.51 0.00 0.00 179.97 179.16 1jo0 h GLU 58 N -0.20 0.57 -0.29 0.20 3.07 -2.00 -1.00 114.58 114.94 1jo0 h GLU 58 Ca -0.02 -0.28 -0.12 0.00 -0.50 0.00 0.00 59.36 58.44 1jo0 h GLU 58 Cb 0.15 0.00 -0.00 0.00 -0.84 0.00 0.00 28.75 28.06 1jo0 h GLU 58 CO 0.03 0.87 -0.31 1.15 -1.40 0.00 0.00 179.01 179.34 1jo0 h THR 59 N 0.47 1.30 -0.74 1.13 2.02 -1.87 -2.16 112.91 113.06 1jo0 h THR 59 Ca 0.04 -1.48 0.07 0.00 0.77 0.00 0.00 66.41 65.82 1jo0 h THR 59 Cb 0.89 1.59 -0.05 0.00 -1.74 0.00 0.00 68.15 68.84 1jo0 h THR 59 CO 0.08 0.47 0.48 0.50 0.37 0.00 0.00 175.52 177.42 1jo0 h LYS 60 N 0.46 0.71 -0.67 6.66 3.64 -0.48 -1.95 116.57 124.94 1jo0 h LYS 60 Ca 0.04 -0.04 -0.06 0.00 -1.27 0.00 0.00 60.65 59.32 1jo0 h LYS 60 Cb 0.88 -0.16 -0.03 0.00 -0.41 0.00 0.00 32.23 32.52 1jo0 h LYS 60 CO 0.08 0.47 0.19 0.37 -2.27 0.00 0.00 179.45 178.28 1jo0 h GLN 61 N 0.73 1.04 -0.54 1.90 5.75 -0.58 -0.36 115.11 123.05 1jo0 h GLN 61 Ca 0.32 -0.22 0.08 0.00 -0.15 0.00 0.00 58.65 58.68 1jo0 h GLN 61 Cb 0.33 -0.15 -0.06 0.00 1.07 0.00 0.00 27.48 28.66 1jo0 h GLN 61 CO -0.11 0.90 0.19 -0.07 -2.65 0.00 0.00 178.83 177.09 1jo0 h LEU 62 N 0.99 0.19 -0.30 -2.39 4.07 -0.77 0.46 115.31 117.57 1jo0 h LEU 62 Ca 0.22 0.07 -0.09 0.00 0.08 0.00 0.00 57.88 58.15 1jo0 h LEU 62 Cb 0.31 0.05 -0.01 0.00 1.08 0.00 0.00 40.66 42.09 1jo0 h LEU 62 CO -0.00 0.13 -0.16 0.40 -1.08 0.00 0.00 178.44 177.73 1jo0 h ILE 63 N 0.37 1.30 -0.58 1.22 2.04 -1.01 -1.95 117.51 118.89 1jo0 h ILE 63 Ca 0.26 -1.27 0.04 0.00 1.00 0.00 0.00 64.86 64.89 1jo0 h ILE 63 Cb 0.29 1.49 -0.05 0.00 -0.74 0.00 0.00 36.82 37.82 1jo0 h ILE 63 CO -0.27 0.41 0.33 0.40 0.00 0.00 0.00 178.15 179.02 1jo0 h ILE 64 N 0.38 1.00 -0.89 -0.67 2.04 -0.84 -0.63 117.51 117.90 1jo0 h ILE 64 Ca 0.06 -0.22 -0.02 0.00 1.00 0.00 0.00 64.86 65.69 1jo0 h ILE 64 Cb 0.69 0.31 -0.04 0.00 -0.74 0.00 0.00 36.82 37.04 1jo0 h ILE 64 CO 0.05 0.11 0.49 0.78 0.00 0.00 0.00 178.15 179.58 1jo0 h ASN 65 N 0.63 1.12 -0.29 1.72 2.35 -0.69 -0.73 115.58 119.69 1jo0 h ASN 65 Ca 0.25 -0.10 -0.17 0.00 -0.55 0.00 0.00 56.30 55.73 1jo0 h ASN 65 Cb 0.11 -0.28 -0.00 0.00 0.05 0.00 0.00 38.32 38.19 1jo0 h ASN 65 CO -0.14 0.90 -0.49 0.00 -1.65 0.00 0.00 177.43 176.04 1jo0 h ALA 66 N 1.27 0.53 -0.43 -0.83 0.00 -0.83 -1.37 119.26 117.60 1jo0 h ALA 66 Ca 0.31 -0.49 0.01 0.00 0.00 0.00 0.00 54.91 54.74 1jo0 h ALA 66 Cb 0.03 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 17.70 1jo0 h ALA 66 CO -0.05 0.68 0.28 0.82 0.00 0.00 0.00 179.25 180.98 1jo0 h ILE 67 N 0.68 1.09 -0.43 0.00 2.04 -0.75 -0.53 117.51 119.62 1jo0 h ILE 67 Ca 0.03 -0.19 -0.08 0.00 1.00 0.00 0.00 64.86 65.62 1jo0 h ILE 67 Cb 1.09 0.48 -0.01 0.00 -0.74 0.00 0.00 36.82 37.63 1jo0 h ILE 67 CO 0.11 0.10 -0.03 0.58 0.00 0.00 0.00 178.15 178.91 1jo0 h VAL 68 N 0.57 1.27 -0.39 1.67 2.07 -1.05 -0.05 116.25 120.33 1jo0 h VAL 68 Ca 0.16 -1.09 -0.00 0.00 0.82 0.00 0.00 66.70 66.59 1jo0 h VAL 68 Cb -0.05 1.11 -0.02 0.00 -1.52 0.00 0.00 31.29 30.81 1jo0 h VAL 68 CO -0.05 0.37 0.23 -0.09 0.02 0.00 0.00 177.57 178.05 1jo0 h ARG 69 N 0.61 0.53 -0.35 1.57 2.43 -1.09 -0.51 114.38 117.58 1jo0 h ARG 69 Ca 0.12 -0.05 -0.16 0.00 -0.81 0.00 0.00 59.98 59.08 1jo0 h ARG 69 Cb 0.54 -0.11 -0.01 0.00 -0.42 0.00 0.00 29.97 29.97 1jo0 h ARG 69 CO 0.03 0.41 -0.41 0.93 -1.51 0.00 0.00 179.97 179.42 1jo0 h GLU 70 N 0.51 0.86 0.00 0.20 4.39 -0.92 -3.32 114.58 116.29 1jo0 h GLU 70 Ca 0.14 -0.46 -0.00 0.00 0.34 0.00 0.00 59.36 59.38 1jo0 h GLU 70 Cb 0.02 0.02 -0.00 0.00 -0.10 0.00 0.00 28.75 28.69 1jo0 h GLU 70 CO -0.02 1.10 -1.26 0.25 -1.16 0.00 0.00 179.01 177.91 1jo0 n THR 71 N -4.04 0.46 -1.52 1.13 -2.24 -0.05 -4.95 114.28 103.07 1jo0 n THR 71 Ca -0.02 -0.54 -0.18 0.00 -2.27 0.00 0.00 64.05 61.04 1jo0 n THR 71 Cb 0.55 -0.25 -0.08 0.00 -2.10 0.00 0.00 70.33 68.45 1jo0 n THR 71 CO 0.00 0.00 0.00 0.29 -0.57 0.00 0.00 175.07 174.79 1jo0 n LYS 72 N -2.57 -1.31 -1.64 -0.78 5.02 -0.20 -5.00 118.16 111.68 1jo0 n LYS 72 Ca -0.01 1.13 -0.32 0.00 -2.02 0.00 0.00 58.31 57.09 1jo0 n LYS 72 Cb 0.56 -5.42 0.05 0.00 -0.02 0.00 0.00 35.03 30.20 1jo0 n LYS 72 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1jo0 s ALA 73 N -2.65 2.48 0.10 7.82 0.00 -1.25 -1.76 121.76 126.51 1jo0 s ALA 73 Ca 0.00 0.39 -0.24 0.00 0.00 0.00 0.00 51.96 52.10 1jo0 s ALA 73 Cb 0.00 -3.27 -0.07 0.00 0.00 0.00 0.00 23.12 19.78 1jo0 s ALA 73 CO 0.00 -1.33 0.74 0.00 0.00 0.00 0.00 175.76 175.17 1jo0 s ALA 74 N -2.60 3.44 -0.32 0.00 0.00 0.18 -4.55 121.76 117.91 1jo0 s ALA 74 Ca 0.64 0.28 -0.26 0.00 0.00 0.00 0.00 51.96 52.61 1jo0 s ALA 74 Cb -0.18 -2.93 0.01 0.00 0.00 0.00 0.00 23.12 20.02 1jo0 s ALA 74 CO 0.46 0.22 0.94 -1.14 0.00 0.00 0.00 175.76 176.24 1jo0 s GLN 75 N -0.70 4.00 -0.11 0.00 0.74 -1.26 -1.08 119.66 121.26 1jo0 s GLN 75 Ca 0.36 0.82 -0.15 0.00 0.05 0.00 0.00 55.36 56.44 1jo0 s GLN 75 Cb -0.22 -3.74 -0.27 0.00 1.10 0.00 0.00 33.01 29.89 1jo0 s GLN 75 CO 0.24 -0.81 0.52 0.28 -0.55 0.00 0.00 175.29 174.97 1jo0 h VAL 76 N 5.68 0.96 -1.68 1.34 2.07 -1.06 -3.49 116.25 120.07 1jo0 h VAL 76 Ca -0.22 -2.39 0.04 0.00 0.82 0.00 0.00 66.70 64.95 1jo0 h VAL 76 Cb 1.08 2.66 -0.23 0.00 -1.52 0.00 0.00 31.29 33.28 1jo0 h VAL 76 CO 0.96 0.72 0.43 -1.58 0.02 0.00 0.00 177.57 178.12 1jo0 s GLN 77 N -2.49 0.68 -0.18 1.57 0.74 -1.19 -4.93 119.66 113.87 1jo0 s GLN 77 Ca -0.20 0.33 -0.00 0.00 0.05 0.00 0.00 55.36 55.54 1jo0 s GLN 77 Cb 0.05 0.32 0.00 0.00 1.10 0.00 0.00 33.01 34.49 1jo0 s GLN 77 CO 0.76 -0.18 -0.14 0.99 -0.55 0.00 0.00 175.29 176.17 1jo0 s THR 78 N -0.70 2.61 -0.28 -0.34 2.01 -1.26 -0.66 115.64 117.02 1jo0 s THR 78 Ca -0.02 -0.77 0.02 0.00 0.31 0.00 0.00 61.69 61.23 1jo0 s THR 78 Cb -0.02 -2.12 0.07 0.00 0.01 0.00 0.00 72.50 70.44 1jo0 s THR 78 CO 0.01 0.50 -0.03 -0.63 -0.69 0.00 0.00 174.62 173.78 1jo0 s ILE 79 N 1.13 1.94 0.00 1.82 1.01 0.57 -4.99 121.20 122.68 1jo0 s ILE 79 Ca 0.01 -1.72 0.00 0.00 0.00 0.00 0.00 60.65 58.93 1jo0 s ILE 79 Cb -0.14 -2.23 0.00 0.00 0.01 0.00 0.00 42.46 40.10 1jo0 s ILE 79 CO -0.05 -0.27 0.00 0.61 0.00 0.00 0.00 174.94 175.23 1jo0 n GLY 80 N 4.47 3.59 0.76 6.18 0.00 -1.26 -0.99 105.19 117.93 1jo0 n GLY 80 Ca -0.07 -0.08 0.09 0.00 0.00 0.00 0.00 46.02 45.96 1jo0 n GLY 80 CO 0.00 0.00 0.00 -2.39 0.00 0.00 0.00 173.32 170.93 1jo0 n HIS 81 N 13.82 0.42 -3.57 1.61 -0.00 -1.26 -4.87 115.22 121.38 1jo0 n HIS 81 Ca 0.00 -0.21 -0.37 0.00 -0.00 0.00 0.00 57.72 57.13 1jo0 n HIS 81 Cb 0.00 0.00 -0.09 0.00 -0.00 0.00 0.00 29.99 29.90 1jo0 n HIS 81 CO 0.00 0.00 0.00 0.42 -0.00 0.00 0.00 176.34 176.76 1jo0 s ILE 82 N -1.58 5.30 -0.20 0.61 -1.09 -0.16 -0.14 121.20 123.95 1jo0 s ILE 82 Ca 0.32 0.31 -0.12 0.00 -2.23 0.00 0.00 60.65 58.93 1jo0 s ILE 82 Cb 0.17 -3.57 -0.05 0.00 -1.58 0.00 0.00 42.46 37.44 1jo0 s ILE 82 CO 0.24 0.29 0.23 -0.22 -1.23 0.00 0.00 174.94 174.25 1jo0 s LEU 83 N 1.37 4.19 -0.21 2.97 0.20 -0.13 -0.31 118.68 126.75 1jo0 s LEU 83 Ca 0.10 0.34 -0.05 0.00 0.69 0.00 0.00 54.13 55.21 1jo0 s LEU 83 Cb -0.14 -2.25 -0.02 0.00 -0.43 0.00 0.00 46.19 43.34 1jo0 s LEU 83 CO 0.07 0.09 0.01 -0.69 -0.29 0.00 0.00 176.35 175.54 1jo0 s VAL 84 N 0.68 4.00 0.11 1.68 1.01 0.17 -0.74 120.40 127.31 1jo0 s VAL 84 Ca 0.12 -0.29 0.09 0.00 0.00 0.00 0.00 61.98 61.90 1jo0 s VAL 84 Cb -0.13 -2.82 -0.04 0.00 0.00 0.00 0.00 36.38 33.39 1jo0 s VAL 84 CO 0.03 0.41 -0.23 -0.76 0.00 0.00 0.00 175.10 174.55 1jo0 s LEU 85 N 1.14 2.30 -0.01 3.92 1.43 -0.04 -0.39 118.68 127.03 1jo0 s LEU 85 Ca 0.03 -0.70 0.00 0.00 -1.03 0.00 0.00 54.13 52.43 1jo0 s LEU 85 Cb -0.14 -1.02 0.01 0.00 0.03 0.00 0.00 46.19 45.07 1jo0 s LEU 85 CO 0.02 0.11 -0.01 -0.47 0.23 0.00 0.00 176.35 176.23 1jo0 s TYR 86 N -1.11 0.17 -0.08 0.29 5.04 -0.24 -1.22 117.35 120.21 1jo0 s TYR 86 Ca 0.09 0.00 -0.03 0.00 -2.44 0.00 0.00 57.07 54.69 1jo0 s TYR 86 Cb -0.10 -0.19 0.04 0.00 0.35 0.00 0.00 41.96 42.07 1jo0 s TYR 86 CO 0.05 -0.04 0.16 0.50 -1.34 0.00 0.00 175.55 174.87 1jo0 s ARG 87 N 0.36 0.07 0.49 4.97 3.52 -0.33 -0.64 118.95 127.40 1jo0 s ARG 87 Ca -0.03 0.46 -0.22 0.00 -0.13 0.00 0.00 55.73 55.81 1jo0 s ARG 87 Cb -0.05 -0.21 -0.06 0.00 -1.56 0.00 0.00 34.95 33.06 1jo0 s ARG 87 CO -0.01 -0.23 1.20 -1.25 -0.81 0.00 0.00 175.30 174.20 1jo0 s PRO 88 N 1.66 3.55 0.30 5.12 0.04 -1.26 -4.37 135.00 140.04 1jo0 s PRO 88 Ca -0.04 1.84 -0.06 0.00 0.04 0.00 0.00 61.00 62.79 1jo0 s PRO 88 Cb -0.12 -2.31 -0.05 0.00 0.04 0.00 0.00 34.50 32.06 1jo0 s PRO 88 CO -0.06 -0.74 0.57 0.45 0.04 0.00 0.00 177.00 177.26 1jo0 s SER 89 N -1.34 6.46 0.58 6.66 0.15 -1.26 -5.00 113.70 119.94 1jo0 s SER 89 Ca 0.67 0.76 0.36 0.00 0.70 0.00 0.00 55.95 58.44 1jo0 s SER 89 Cb -0.30 -2.16 1.66 0.00 -1.71 0.00 0.00 66.02 63.50 1jo0 s SER 89 CO 0.36 -0.21 2.09 -0.33 1.20 0.00 0.00 173.24 176.36 1jo0 h GLU 90 N 1.67 0.00 -4.03 5.44 5.08 -1.96 -3.31 114.58 117.48 1jo0 h GLU 90 Ca -0.48 0.00 -0.63 0.00 -1.00 0.00 0.00 59.36 57.25 1jo0 h GLU 90 Cb 1.19 0.00 -0.40 0.00 0.50 0.00 0.00 28.75 30.04 1jo0 h GLU 90 CO 0.66 0.02 -0.72 -2.00 -1.00 0.00 0.00 179.01 175.97 1jo0 s GLU 91 N -3.83 1.32 0.23 2.33 2.56 -1.26 -5.09 118.70 114.95 1jo0 s GLU 91 Ca -0.01 -1.78 -0.31 0.00 0.00 0.00 0.00 54.97 52.87 1jo0 s GLU 91 Cb 0.10 -2.80 -0.11 0.00 2.00 0.00 0.00 34.13 33.32 1jo0 s GLU 91 CO 0.51 -1.00 1.63 0.00 -0.56 0.00 0.00 175.26 175.84 1jo0 s ALA 92 N 0.87 3.82 -0.23 6.30 0.00 -1.25 -4.90 121.76 126.37 1jo0 s ALA 92 Ca 0.12 1.51 -0.01 0.00 0.00 0.00 0.00 51.96 53.58 1jo0 s ALA 92 Cb -0.20 -3.65 -0.19 0.00 0.00 0.00 0.00 23.12 19.08 1jo0 s ALA 92 CO -0.11 -0.89 -0.10 1.63 0.00 0.00 0.00 175.76 176.29 1jo0 n LYS 93 N 3.32 0.67 -4.04 0.00 5.02 -1.26 -4.94 118.16 116.93 1jo0 n LYS 93 Ca 0.12 0.19 -0.35 0.00 -2.02 0.00 0.00 58.31 56.25 1jo0 n LYS 93 Cb 0.37 -1.56 -0.09 0.00 -0.02 0.00 0.00 35.03 33.73 1jo0 n LYS 93 CO 0.00 0.00 0.00 0.42 -0.52 0.00 0.00 177.40 177.30 1jo0 s ILE 94 N -2.53 4.87 -0.53 -0.18 1.01 -1.26 -5.06 121.20 117.52 1jo0 s ILE 94 Ca -0.32 -0.02 -0.26 0.00 0.00 0.00 0.00 60.65 60.05 1jo0 s ILE 94 Cb 0.09 -3.15 0.03 0.00 0.01 0.00 0.00 42.46 39.44 1jo0 s ILE 94 CO 0.63 0.52 1.02 -1.10 0.00 0.00 0.00 174.94 176.01 1jo0 s GLN 95 N -0.18 3.46 0.20 2.79 -0.21 -1.26 -5.03 119.66 119.44 1jo0 s GLN 95 Ca 0.08 0.05 -0.16 0.00 0.02 0.00 0.00 55.36 55.34 1jo0 s GLN 95 Cb -0.12 -4.00 -0.08 0.00 1.00 0.00 0.00 33.01 29.82 1jo0 s GLN 95 CO 0.01 -1.46 0.64 -1.17 -2.12 0.00 0.00 175.29 171.19 1jo0 s LEU 96 N 4.20 4.30 0.00 2.90 2.96 -1.26 -5.13 118.68 126.65 1jo0 s LEU 96 Ca 0.37 1.22 0.04 0.00 -0.22 0.00 0.00 54.13 55.54 1jo0 s LEU 96 Cb -0.10 -3.51 0.22 0.00 0.50 0.00 0.00 46.19 43.30 1jo0 s LEU 96 CO 0.24 0.03 0.70 -2.65 -1.32 0.00 0.00 176.35 173.34