#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1s72 s ASP 2 N 0.00 3.09 -0.14 3.42 -1.08 -1.26 -5.02 116.67 115.68 1s72 s ASP 2 Ca 0.00 -0.95 0.16 0.00 -0.52 0.00 0.00 52.55 51.25 1s72 s ASP 2 Cb 0.00 -0.62 0.66 0.00 -1.46 0.00 0.00 42.92 41.50 1s72 s ASP 2 CO 0.00 -0.33 1.58 0.18 0.52 0.00 0.00 175.17 177.12 1s72 n LEU 3 N 5.03 4.62 -0.21 -1.34 4.77 -1.26 -4.60 117.00 124.01 1s72 n LEU 3 Ca -0.08 -2.60 0.01 0.00 -0.03 0.00 0.00 56.01 53.30 1s72 n LEU 3 Cb 0.46 -0.56 0.25 0.00 -2.33 0.00 0.00 43.42 41.25 1s72 n LEU 3 CO 0.12 0.75 1.23 0.77 -1.33 0.00 0.00 177.39 178.93 1s72 h SER 4 N 3.44 0.84 -0.19 -1.43 4.64 -1.99 -0.20 113.55 118.66 1s72 h SER 4 Ca 0.00 -0.02 -0.03 0.00 -0.47 0.00 0.00 61.79 61.26 1s72 h SER 4 Cb 1.48 -0.21 -0.01 0.00 -0.31 0.00 0.00 62.40 63.35 1s72 h SER 4 CO 0.26 0.62 -0.01 0.00 -0.87 0.00 0.00 176.83 176.82 1s72 h ALA 5 N 1.54 0.26 -0.82 5.18 0.00 -2.01 -2.45 119.26 120.97 1s72 h ALA 5 Ca 0.27 -0.22 0.08 0.00 0.00 0.00 0.00 54.91 55.04 1s72 h ALA 5 Cb -0.11 -0.07 -0.05 0.00 0.00 0.00 0.00 17.79 17.56 1s72 h ALA 5 CO -0.06 -0.01 0.53 1.96 0.00 0.00 0.00 179.25 181.68 1s72 h GLN 6 N 0.09 0.82 -0.74 0.00 7.50 -1.77 -0.63 115.11 120.38 1s72 h GLN 6 Ca 0.05 -0.05 0.02 0.00 0.50 0.00 0.00 58.65 59.18 1s72 h GLN 6 Cb 0.42 -0.18 -0.04 0.00 0.05 0.00 0.00 27.48 27.72 1s72 h GLN 6 CO 0.01 0.54 0.48 0.87 -1.50 0.00 0.00 178.83 179.23 1s72 h LYS 7 N 0.84 0.92 -0.44 1.46 1.79 -0.66 0.26 116.57 120.73 1s72 h LYS 7 Ca 0.36 -0.06 -0.10 0.00 -2.18 0.00 0.00 60.65 58.68 1s72 h LYS 7 Cb 0.32 -0.21 -0.01 0.00 -1.58 0.00 0.00 32.23 30.75 1s72 h LYS 7 CO -0.14 0.61 -0.13 -0.09 -1.08 0.00 0.00 179.45 178.62 1s72 h ARG 8 N 0.94 0.87 -0.22 3.15 2.43 -0.70 -1.53 114.38 119.32 1s72 h ARG 8 Ca 0.29 -0.34 -0.05 0.00 -0.81 0.00 0.00 59.98 59.06 1s72 h ARG 8 Cb -0.03 -0.04 -0.01 0.00 -0.42 0.00 0.00 29.97 29.47 1s72 h ARG 8 CO -0.09 0.98 -0.07 -0.07 -1.51 0.00 0.00 179.97 179.20 1s72 h LEU 9 N 0.70 0.44 -0.72 3.80 3.38 -0.87 -2.82 115.31 119.22 1s72 h LEU 9 Ca 0.11 -0.38 0.05 0.00 0.09 0.00 0.00 57.88 57.74 1s72 h LEU 9 Cb 0.67 -0.12 -0.05 0.00 0.09 0.00 0.00 40.66 41.25 1s72 h LEU 9 CO 0.05 0.73 0.43 0.00 0.09 0.00 0.00 178.44 179.73 1s72 h ALA 10 N 0.73 0.96 -0.73 1.53 0.00 -0.46 0.20 119.26 121.48 1s72 h ALA 10 Ca 0.05 -0.00 0.05 0.00 0.00 0.00 0.00 54.91 55.01 1s72 h ALA 10 Cb 0.54 -0.18 -0.05 0.00 0.00 0.00 0.00 17.79 18.10 1s72 h ALA 10 CO 0.03 0.15 0.44 0.00 0.00 0.00 0.00 179.25 179.87 1s72 h ALA 11 N 1.34 0.98 -0.05 0.00 0.00 -1.19 0.15 119.26 120.49 1s72 h ALA 11 Ca 0.31 -0.01 -0.22 0.00 0.00 0.00 0.00 54.91 54.99 1s72 h ALA 11 Cb 0.13 -0.19 0.00 0.00 0.00 0.00 0.00 17.79 17.73 1s72 h ALA 11 CO -0.15 0.17 -0.87 0.22 0.00 0.00 0.00 179.25 178.62 1s72 h ASP 12 N 0.83 0.62 -0.32 0.00 1.82 -1.08 0.28 116.42 118.57 1s72 h ASP 12 Ca 0.31 -0.46 -0.09 0.00 -0.39 0.00 0.00 57.03 56.41 1s72 h ASP 12 Cb 0.12 -0.19 -0.01 0.00 0.68 0.00 0.00 39.33 39.93 1s72 h ASP 12 CO -0.15 1.24 -0.16 1.62 -1.61 0.00 0.00 179.24 180.18 1s72 h VAL 13 N 0.31 1.29 0.00 2.25 3.04 -0.23 -2.50 116.25 120.41 1s72 h VAL 13 Ca -0.07 -1.27 0.00 0.00 -1.01 0.00 0.00 66.70 64.35 1s72 h VAL 13 Cb 1.48 1.43 0.00 0.00 -2.01 0.00 0.00 31.29 32.19 1s72 h VAL 13 CO 0.16 0.41 0.00 0.18 -1.01 0.00 0.00 177.57 177.31 1s72 n LEU 14 N -4.36 0.25 -3.45 3.16 4.77 0.49 -4.93 117.00 112.93 1s72 n LEU 14 Ca -0.03 0.53 -0.19 0.00 -0.03 0.00 0.00 56.01 56.29 1s72 n LEU 14 Cb 0.39 -0.46 0.06 0.00 -2.33 0.00 0.00 43.42 41.08 1s72 n LEU 14 CO 0.43 -0.12 0.02 -0.67 -1.33 0.00 0.00 177.39 175.71 1s72 n ASP 15 N -1.75 -4.02 -3.97 -1.43 -0.08 0.38 -5.02 116.55 100.67 1s72 n ASP 15 Ca 0.06 -0.75 -0.09 0.00 -1.51 0.00 0.00 54.79 52.50 1s72 n ASP 15 Cb 0.33 -4.70 -0.08 0.00 2.34 0.00 0.00 41.12 39.01 1s72 n ASP 15 CO 0.00 0.00 0.00 -0.69 0.12 0.00 0.00 177.20 176.63 1s72 s VAL 16 N -3.45 0.11 0.40 5.18 1.01 0.71 -5.02 120.40 119.35 1s72 s VAL 16 Ca 0.24 -1.45 -0.27 0.00 0.00 0.00 0.00 61.98 60.50 1s72 s VAL 16 Cb -0.05 -1.67 -0.09 0.00 0.00 0.00 0.00 36.38 34.57 1s72 s VAL 16 CO 0.77 -0.52 1.37 -0.83 0.00 0.00 0.00 175.10 175.89 1s72 s GLY 17 N -2.94 2.94 0.45 4.51 0.00 -1.26 -4.45 107.32 106.57 1s72 s GLY 17 Ca 0.13 1.35 0.18 0.00 0.00 0.00 0.00 44.72 46.38 1s72 s GLY 17 CO -0.04 1.97 1.92 0.50 0.00 0.00 0.00 173.10 177.45 1s72 h LYS 18 N 2.78 0.33 0.00 2.90 1.57 -1.90 -0.77 116.57 121.48 1s72 h LYS 18 Ca -0.50 -0.02 0.00 0.00 -1.87 0.00 0.00 60.65 58.26 1s72 h LYS 18 Cb 1.25 -0.07 0.00 0.00 0.08 0.00 0.00 32.23 33.48 1s72 h LYS 18 CO 0.63 0.22 0.00 -0.91 -0.57 0.00 0.00 179.45 178.82 1s72 h ASN 19 N 0.34 0.00 0.32 0.86 2.35 -1.96 -2.48 115.58 115.01 1s72 h ASN 19 Ca 0.36 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 56.11 1s72 h ASN 19 Cb 0.93 0.00 0.00 0.00 0.05 0.00 0.00 38.32 39.30 1s72 h ASN 19 CO -0.10 0.00 -0.58 0.54 -1.65 0.00 0.00 177.43 175.63 1s72 n ARG 20 N -2.84 0.18 -2.52 0.81 1.74 -0.30 -4.91 116.66 108.83 1s72 n ARG 20 Ca -0.00 -0.12 -0.41 0.00 -0.77 0.00 0.00 57.85 56.55 1s72 n ARG 20 Cb 0.22 -1.50 -0.04 0.00 -1.02 0.00 0.00 32.46 30.12 1s72 n ARG 20 CO 0.00 0.00 0.00 0.14 -1.52 0.00 0.00 177.63 176.25 1s72 s VAL 21 N -2.90 3.96 -0.08 1.55 -7.23 -0.94 0.33 120.40 115.09 1s72 s VAL 21 Ca 0.13 1.64 0.03 0.00 -1.81 0.00 0.00 61.98 61.96 1s72 s VAL 21 Cb 0.17 -4.05 -0.02 0.00 0.56 0.00 0.00 36.38 33.05 1s72 s VAL 21 CO 0.71 0.26 -0.18 0.86 -0.31 0.00 0.00 175.10 176.44 1s72 s TRP 22 N -0.03 2.66 -0.17 2.82 -0.00 0.14 -4.92 118.94 119.44 1s72 s TRP 22 Ca 0.50 -0.54 0.00 0.00 -0.00 0.00 0.00 56.10 56.07 1s72 s TRP 22 Cb -0.29 -1.70 0.01 0.00 -0.00 0.00 0.00 33.47 31.49 1s72 s TRP 22 CO 0.34 -0.10 -0.17 -0.06 -0.00 0.00 0.00 176.95 176.96 1s72 s PHE 23 N -0.14 2.79 -0.12 5.86 0.08 -1.26 -1.15 117.98 124.03 1s72 s PHE 23 Ca -0.02 -1.34 -0.33 0.00 0.12 0.00 0.00 56.93 55.36 1s72 s PHE 23 Cb -0.14 -1.92 -0.10 0.00 -0.57 0.00 0.00 43.02 40.29 1s72 s PHE 23 CO 0.04 -0.65 1.99 -1.71 -0.10 0.00 0.00 175.22 174.78 1s72 n ASN 24 N 4.41 3.38 0.17 1.36 2.85 -0.30 -4.82 115.26 122.31 1s72 n ASN 24 Ca -0.20 0.77 0.19 0.00 -0.11 0.00 0.00 54.58 55.23 1s72 n ASN 24 Cb 0.51 -1.41 0.79 0.00 1.24 0.00 0.00 39.78 40.91 1s72 n ASN 24 CO 0.00 0.00 0.00 -0.65 -2.11 0.00 0.00 177.26 174.50 1s72 h PRO 25 N 10.76 0.00 -0.01 1.20 0.11 -1.98 0.14 132.00 142.23 1s72 h PRO 25 Ca -0.45 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.66 1s72 h PRO 25 Cb 1.27 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.38 1s72 h PRO 25 CO 0.96 0.00 -0.11 0.39 -0.21 0.00 0.00 178.00 179.03 1s72 n GLU 26 N -3.63 0.92 -0.82 1.05 1.02 -1.26 -4.02 120.64 113.91 1s72 n GLU 26 Ca 0.04 -0.40 0.05 0.00 -0.02 0.00 0.00 57.16 56.83 1s72 n GLU 26 Cb 0.48 -1.49 0.16 0.00 -0.02 0.00 0.00 31.44 30.57 1s72 n GLU 26 CO 0.00 0.00 0.00 0.54 1.18 0.00 0.00 177.13 178.85 1s72 n ARG 27 N -0.69 1.23 -0.35 3.49 1.74 0.04 -4.79 116.66 117.34 1s72 n ARG 27 Ca 0.16 -3.01 -0.00 0.00 -0.77 0.00 0.00 57.85 54.22 1s72 n ARG 27 Cb 0.29 -1.25 0.13 0.00 -1.02 0.00 0.00 32.46 30.61 1s72 n ARG 27 CO 0.00 0.00 0.00 1.96 -1.52 0.00 0.00 177.63 178.07 1s72 h GLN 28 N 1.01 1.14 -0.82 5.56 4.20 -1.70 -0.16 115.11 124.35 1s72 h GLN 28 Ca -0.05 -0.07 0.00 0.00 0.06 0.00 0.00 58.65 58.60 1s72 h GLN 28 Cb 1.21 -0.26 -0.04 0.00 0.30 0.00 0.00 27.48 28.69 1s72 h GLN 28 CO 0.03 0.75 0.53 0.78 -0.67 0.00 0.00 178.83 180.25 1s72 h GLY 29 N 1.17 1.16 0.87 3.46 0.00 -1.92 0.37 103.07 108.18 1s72 h GLY 29 Ca 0.38 -0.45 -0.12 0.00 0.00 0.00 0.00 47.33 47.15 1s72 h GLY 29 CO -0.13 0.44 -0.35 -0.55 0.00 0.00 0.00 176.54 175.94 1s72 h ASP 30 N 1.11 0.60 0.10 0.19 3.32 -1.72 -2.74 116.42 117.28 1s72 h ASP 30 Ca 0.30 -0.56 -0.07 0.00 0.02 0.00 0.00 57.03 56.72 1s72 h ASP 30 Cb -0.11 -0.17 -0.01 0.00 0.22 0.00 0.00 39.33 39.26 1s72 h ASP 30 CO -0.06 1.05 -0.24 0.40 -1.72 0.00 0.00 179.24 178.67 1s72 h ILE 31 N 0.18 1.23 -0.99 0.35 2.04 -0.88 -2.07 117.51 117.38 1s72 h ILE 31 Ca 0.00 -1.08 0.04 0.00 1.00 0.00 0.00 64.86 64.83 1s72 h ILE 31 Cb 0.95 1.39 -0.06 0.00 -0.74 0.00 0.00 36.82 38.37 1s72 h ILE 31 CO 0.08 0.33 0.65 0.00 0.00 0.00 0.00 178.15 179.20 1s72 h ALA 32 N 1.54 1.37 0.00 1.87 0.00 -0.13 -0.71 119.26 123.19 1s72 h ALA 32 Ca 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.90 1s72 h ALA 32 Cb 0.55 -0.35 0.00 0.00 0.00 0.00 0.00 17.79 17.99 1s72 h ALA 32 CO 0.04 0.53 0.00 -0.25 0.00 0.00 0.00 179.25 179.57 1s72 n ASP 33 N -4.45 0.22 -4.65 0.00 8.00 -0.80 -4.73 116.55 110.14 1s72 n ASP 33 Ca 0.14 0.53 -0.42 0.00 0.71 0.00 0.00 54.79 55.74 1s72 n ASP 33 Cb 0.11 -0.59 -0.03 0.00 -0.02 0.00 0.00 41.12 40.60 1s72 n ASP 33 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1s72 s ALA 34 N -3.05 3.56 -0.05 2.24 0.00 -0.27 -4.81 121.76 119.37 1s72 s ALA 34 Ca 0.11 0.82 0.02 0.00 0.00 0.00 0.00 51.96 52.92 1s72 s ALA 34 Cb 0.15 -3.76 -0.05 0.00 0.00 0.00 0.00 23.12 19.46 1s72 s ALA 34 CO 0.47 -1.48 -0.02 -0.89 0.00 0.00 0.00 175.76 173.84 1s72 n ILE 35 N 5.64 0.33 -3.86 0.00 2.08 -1.26 -4.87 119.36 117.42 1s72 n ILE 35 Ca 0.17 -0.17 -0.21 0.00 0.56 0.00 0.00 62.75 63.11 1s72 n ILE 35 Cb 0.43 -0.80 -0.03 0.00 -0.75 0.00 0.00 39.64 38.49 1s72 n ILE 35 CO 0.00 0.00 0.00 0.42 0.56 0.00 0.00 176.55 177.53 1s72 s THR 36 N -2.12 3.93 0.36 1.39 -4.23 -1.26 -4.99 115.64 108.72 1s72 s THR 36 Ca -0.05 -1.31 0.05 0.00 -1.18 0.00 0.00 61.69 59.19 1s72 s THR 36 Cb 0.02 -3.30 0.20 0.00 1.34 0.00 0.00 72.50 70.75 1s72 s THR 36 CO 0.17 -0.23 1.94 0.03 -0.54 0.00 0.00 174.62 175.99 1s72 h ARG 37 N 1.26 0.58 -0.53 3.99 3.08 -1.98 -1.02 114.38 119.76 1s72 h ARG 37 Ca -0.46 -0.09 -0.10 0.00 0.07 0.00 0.00 59.98 59.41 1s72 h ARG 37 Cb 1.25 -0.11 -0.02 0.00 0.08 0.00 0.00 29.97 31.17 1s72 h ARG 37 CO 0.58 0.51 -0.05 1.49 -1.07 0.00 0.00 179.97 181.43 1s72 h GLU 38 N 0.58 0.95 -0.54 0.04 4.57 -1.99 -0.39 114.58 117.79 1s72 h GLU 38 Ca 0.14 -0.31 -0.02 0.00 -1.18 0.00 0.00 59.36 57.99 1s72 h GLU 38 Cb 0.17 -0.08 -0.03 0.00 -0.16 0.00 0.00 28.75 28.65 1s72 h GLU 38 CO -0.01 0.97 0.25 -0.44 -1.18 0.00 0.00 179.01 178.60 1s72 h ASP 39 N 0.86 0.69 0.06 1.04 3.32 -1.61 -2.11 116.42 118.67 1s72 h ASP 39 Ca 0.15 -0.07 -0.00 0.00 0.02 0.00 0.00 57.03 57.13 1s72 h ASP 39 Cb 0.58 -0.18 0.00 0.00 0.22 0.00 0.00 39.33 39.96 1s72 h ASP 39 CO 0.04 0.59 -0.03 0.58 -1.72 0.00 0.00 179.24 178.70 1s72 h VAL 40 N 0.76 1.20 -0.82 -1.35 2.07 -0.58 -2.20 116.25 115.33 1s72 h VAL 40 Ca 0.19 -0.92 0.15 0.00 0.82 0.00 0.00 66.70 66.94 1s72 h VAL 40 Cb 0.10 1.80 -0.06 0.00 -1.52 0.00 0.00 31.29 31.61 1s72 h VAL 40 CO -0.02 0.23 0.54 0.03 0.02 0.00 0.00 177.57 178.36 1s72 h ARG 41 N -0.50 0.49 -0.08 1.57 3.08 -0.89 0.12 114.38 118.18 1s72 h ARG 41 Ca -0.01 -0.03 -0.01 0.00 0.07 0.00 0.00 59.98 60.00 1s72 h ARG 41 Cb 0.44 -0.11 -0.00 0.00 0.08 0.00 0.00 29.97 30.37 1s72 h ARG 41 CO 0.01 0.33 0.01 1.49 -1.07 0.00 0.00 179.97 180.74 1s72 h GLU 42 N 0.51 0.13 -0.04 0.04 4.81 -1.25 -0.05 114.58 118.74 1s72 h GLU 42 Ca 0.41 -0.04 -0.04 0.00 -0.13 0.00 0.00 59.36 59.56 1s72 h GLU 42 Cb 0.84 -0.01 -0.01 0.00 0.63 0.00 0.00 28.75 30.20 1s72 h GLU 42 CO -0.15 0.36 -0.16 -0.07 -0.73 0.00 0.00 179.01 178.25 1s72 h LEU 43 N -0.11 0.05 -0.22 1.64 3.38 -0.56 -1.66 115.31 117.83 1s72 h LEU 43 Ca 0.02 -0.01 -0.03 0.00 0.09 0.00 0.00 57.88 57.96 1s72 h LEU 43 Cb 0.29 -0.01 -0.01 0.00 0.09 0.00 0.00 40.66 41.02 1s72 h LEU 43 CO 0.00 0.22 0.03 0.58 0.09 0.00 0.00 178.44 179.36 1s72 h VAL 44 N 0.06 1.23 0.00 1.22 2.07 -0.32 -0.69 116.25 119.82 1s72 h VAL 44 Ca 0.01 -0.78 -0.00 0.00 0.82 0.00 0.00 66.70 66.74 1s72 h VAL 44 Cb 0.32 1.32 -0.00 0.00 -1.52 0.00 0.00 31.29 31.41 1s72 h VAL 44 CO 0.02 0.24 -0.01 0.44 0.02 0.00 0.00 177.57 178.28 1s72 h ASP 45 N 0.17 0.00 -0.07 0.57 3.32 -0.12 0.26 116.42 120.54 1s72 h ASP 45 Ca 0.07 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.12 1s72 h ASP 45 Cb 0.34 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.89 1s72 h ASP 45 CO 0.01 0.01 0.00 -0.62 -1.72 0.00 0.00 179.24 176.92 1s72 n GLU 46 N -3.20 1.79 -0.92 3.56 1.02 -0.79 -4.91 120.64 117.18 1s72 n GLU 46 Ca -0.02 -1.15 0.00 0.00 -0.02 0.00 0.00 57.16 55.96 1s72 n GLU 46 Cb 0.14 -1.46 0.00 0.00 -0.02 0.00 0.00 31.44 30.10 1s72 n GLU 46 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1s72 n GLY 47 N 1.20 0.42 0.21 0.62 0.00 0.90 -4.85 105.19 103.69 1s72 n GLY 47 Ca 0.18 0.00 0.07 0.00 0.00 0.00 0.00 46.02 46.27 1s72 n GLY 47 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1s72 h ALA 48 N 0.00 1.12 -3.28 4.61 0.00 -1.34 -3.41 119.26 116.97 1s72 h ALA 48 Ca 0.00 -0.27 -0.59 0.00 0.00 0.00 0.00 54.91 54.05 1s72 h ALA 48 Cb 0.24 -0.05 -0.34 0.00 0.00 0.00 0.00 17.79 17.64 1s72 h ALA 48 CO 0.00 0.37 -0.84 0.42 0.00 0.00 0.00 179.25 179.20 1s72 s ILE 49 N -3.84 1.55 0.25 0.00 1.01 -1.17 -1.15 121.20 117.85 1s72 s ILE 49 Ca -0.01 -0.68 0.01 0.00 0.00 0.00 0.00 60.65 59.98 1s72 s ILE 49 Cb 0.12 -1.40 -0.04 0.00 0.01 0.00 0.00 42.46 41.15 1s72 s ILE 49 CO 0.66 0.45 0.15 -1.10 0.00 0.00 0.00 174.94 175.10 1s72 s GLN 50 N 0.91 1.39 -0.16 2.79 -0.21 -0.30 -4.48 119.66 119.60 1s72 s GLN 50 Ca -0.08 -1.76 -0.00 0.00 0.02 0.00 0.00 55.36 53.54 1s72 s GLN 50 Cb -0.15 0.11 -0.00 0.00 1.00 0.00 0.00 33.01 33.97 1s72 s GLN 50 CO -0.01 -0.42 -0.14 0.00 -2.12 0.00 0.00 175.29 172.61 1s72 s ALA 51 N -3.89 2.55 0.82 6.09 0.00 -1.26 0.28 121.76 126.35 1s72 s ALA 51 Ca 0.38 -1.05 -0.11 0.00 0.00 0.00 0.00 51.96 51.18 1s72 s ALA 51 Cb 0.06 -1.28 0.08 0.00 0.00 0.00 0.00 23.12 21.98 1s72 s ALA 51 CO 0.15 -0.06 1.09 0.21 0.00 0.00 0.00 175.76 177.15 1s72 s LYS 52 N 0.87 1.86 0.12 0.00 2.47 0.15 -4.97 119.74 120.25 1s72 s LYS 52 Ca -0.04 1.01 -0.23 0.00 -1.56 0.00 0.00 55.97 55.15 1s72 s LYS 52 Cb -0.15 -1.86 -0.07 0.00 -1.46 0.00 0.00 37.83 34.28 1s72 s LYS 52 CO -0.01 -1.87 0.71 -0.51 0.16 0.00 0.00 175.35 173.83 1s72 s ASP 53 N -3.43 7.26 0.12 1.43 1.01 -1.26 -4.95 116.67 116.86 1s72 s ASP 53 Ca 0.62 1.50 -0.26 0.00 0.71 0.00 0.00 52.55 55.12 1s72 s ASP 53 Cb -0.17 -2.45 -0.07 0.00 1.01 0.00 0.00 42.92 41.24 1s72 s ASP 53 CO 0.56 0.21 0.81 -1.59 0.21 0.00 0.00 175.17 175.37 1s72 s LYS 54 N -0.99 4.58 0.64 8.23 -2.85 -1.26 -5.05 119.74 123.04 1s72 s LYS 54 Ca 0.34 1.19 -0.05 0.00 -1.00 0.00 0.00 55.97 56.44 1s72 s LYS 54 Cb -0.22 -3.32 0.03 0.00 -2.06 0.00 0.00 37.83 32.27 1s72 s LYS 54 CO 0.23 0.41 0.94 -1.59 0.10 0.00 0.00 175.35 175.45 1s72 s LYS 55 N -0.60 2.55 -0.00 1.78 -2.85 -1.26 -5.10 119.74 114.27 1s72 s LYS 55 Ca 0.39 -0.20 0.01 0.00 -1.00 0.00 0.00 55.97 55.16 1s72 s LYS 55 Cb -0.22 -2.25 -0.00 0.00 -2.06 0.00 0.00 37.83 33.30 1s72 s LYS 55 CO 0.26 -0.94 -0.02 0.20 0.10 0.00 0.00 175.35 174.95 1s72 s GLY 56 N -4.41 0.09 0.26 0.59 0.00 -1.26 -5.12 107.32 97.47 1s72 s GLY 56 Ca 0.57 -0.07 -0.30 0.00 0.00 0.00 0.00 44.72 44.92 1s72 s GLY 56 CO 0.44 -0.06 1.48 -1.31 0.00 0.00 0.00 173.10 173.66 1s72 s ASN 57 N -0.03 6.57 0.23 1.64 -0.87 -1.26 -4.95 114.94 116.28 1s72 s ASN 57 Ca 0.01 2.75 -0.30 0.00 -1.57 0.00 0.00 52.86 53.75 1s72 s ASN 57 Cb -0.01 -2.63 -0.09 0.00 -0.02 0.00 0.00 41.25 38.51 1s72 s ASN 57 CO -0.00 -0.76 1.21 -0.44 -2.57 0.00 0.00 177.10 174.54 1s72 s SER 58 N 0.39 7.04 -0.12 -1.22 0.01 -1.26 -4.92 113.70 113.63 1s72 s SER 58 Ca 0.60 2.35 0.15 0.00 1.31 0.00 0.00 55.95 60.36 1s72 s SER 58 Cb -0.43 -2.62 0.49 0.00 0.21 0.00 0.00 66.02 63.67 1s72 s SER 58 CO 0.45 -0.37 1.41 0.54 0.41 0.00 0.00 173.24 175.67 1s72 n ARG 59 N 1.94 3.10 0.20 12.44 1.74 -1.26 -4.67 116.66 130.17 1s72 n ARG 59 Ca 0.03 -2.61 -0.15 0.00 -0.77 0.00 0.00 57.85 54.35 1s72 n ARG 59 Cb 0.44 -1.68 -0.07 0.00 -1.02 0.00 0.00 32.46 30.12 1s72 n ARG 59 CO 0.00 0.00 0.00 0.78 -1.52 0.00 0.00 177.63 176.89 1s72 h GLY 60 N 2.25 -0.54 1.66 -0.13 0.00 -2.00 0.56 103.07 104.88 1s72 h GLY 60 Ca 0.00 0.23 -0.05 0.00 0.00 0.00 0.00 47.33 47.52 1s72 h GLY 60 CO 0.16 -0.21 -0.03 3.21 0.00 0.00 0.00 176.54 179.68 1s72 h ARG 61 N -0.52 0.43 -0.25 4.80 3.08 -2.01 -2.38 114.38 117.52 1s72 h ARG 61 Ca -0.03 -0.09 -0.00 0.00 0.07 0.00 0.00 59.98 59.93 1s72 h ARG 61 Cb 0.44 -0.06 -0.01 0.00 0.08 0.00 0.00 29.97 30.41 1s72 h ARG 61 CO 0.03 0.48 0.15 0.00 -1.07 0.00 0.00 179.97 179.55 1s72 h ALA 62 N 1.57 0.32 -0.81 0.04 0.00 -1.73 -2.43 119.26 116.22 1s72 h ALA 62 Ca 0.09 -0.05 -0.04 0.00 0.00 0.00 0.00 54.91 54.91 1s72 h ALA 62 Cb 0.32 -0.10 -0.04 0.00 0.00 0.00 0.00 17.79 17.97 1s72 h ALA 62 CO 0.01 -0.17 0.36 0.00 0.00 0.00 0.00 179.25 179.45 1s72 h ARG 63 N 0.31 1.17 -0.21 0.00 3.08 -0.42 0.14 114.38 118.45 1s72 h ARG 63 Ca 0.09 -0.19 -0.00 0.00 0.07 0.00 0.00 59.98 59.95 1s72 h ARG 63 Cb 0.03 -0.20 -0.01 0.00 0.08 0.00 0.00 29.97 29.86 1s72 h ARG 63 CO -0.02 0.92 0.12 0.93 -1.07 0.00 0.00 179.97 180.86 1s72 h GLU 64 N 1.16 0.28 -0.17 0.04 5.08 -1.27 -1.11 114.58 118.59 1s72 h GLU 64 Ca 0.27 -0.03 0.01 0.00 -1.00 0.00 0.00 59.36 58.62 1s72 h GLU 64 Cb 0.15 -0.06 -0.01 0.00 0.50 0.00 0.00 28.75 29.33 1s72 h GLU 64 CO -0.03 0.24 0.08 -0.09 -1.00 0.00 0.00 179.01 178.21 1s72 h ARG 65 N 0.25 0.16 -0.95 2.33 2.43 -1.08 -1.95 114.38 115.56 1s72 h ARG 65 Ca 0.07 -0.01 0.17 0.00 -0.81 0.00 0.00 59.98 59.40 1s72 h ARG 65 Cb 0.04 -0.04 -0.08 0.00 -0.42 0.00 0.00 29.97 29.46 1s72 h ARG 65 CO -0.01 0.11 0.60 1.96 -1.51 0.00 0.00 179.97 181.12 1s72 h GLN 66 N 0.17 0.69 -0.06 0.20 4.20 -0.43 -1.12 115.11 118.75 1s72 h GLN 66 Ca 0.07 -0.04 -0.02 0.00 0.06 0.00 0.00 58.65 58.72 1s72 h GLN 66 Cb 0.02 -0.16 -0.00 0.00 0.30 0.00 0.00 27.48 27.64 1s72 h GLN 66 CO -0.05 0.46 -0.03 0.87 -0.67 0.00 0.00 178.83 179.40 1s72 h LYS 67 N 0.71 0.13 -0.12 1.46 1.57 -0.49 -0.56 116.57 119.27 1s72 h LYS 67 Ca 0.51 -0.06 0.04 0.00 -1.87 0.00 0.00 60.65 59.27 1s72 h LYS 67 Cb 0.84 -0.00 -0.05 0.00 0.08 0.00 0.00 32.23 33.10 1s72 h LYS 67 CO -0.27 0.50 -0.17 0.87 -0.57 0.00 0.00 179.45 179.82 1s72 h LYS 68 N -0.25 -0.21 -0.21 3.15 1.79 -0.67 -0.58 116.57 119.60 1s72 h LYS 68 Ca 0.01 0.01 -0.05 0.00 -2.18 0.00 0.00 60.65 58.45 1s72 h LYS 68 Cb 0.47 0.05 -0.01 0.00 -1.58 0.00 0.00 32.23 31.15 1s72 h LYS 68 CO 0.01 -0.14 -0.09 0.00 -1.08 0.00 0.00 179.45 178.15 1s72 h ARG 69 N -0.21 0.32 0.00 3.15 3.08 -1.20 0.10 114.38 119.62 1s72 h ARG 69 Ca 0.09 -0.07 -0.08 0.00 0.07 0.00 0.00 59.98 59.99 1s72 h ARG 69 Cb 0.35 -0.05 -0.01 0.00 0.08 0.00 0.00 29.97 30.34 1s72 h ARG 69 CO -0.25 0.43 -0.38 0.00 -1.07 0.00 0.00 179.97 178.70 1s72 h ALA 70 N 1.60 1.13 -0.00 0.04 0.00 -0.52 -1.00 119.26 120.50 1s72 h ALA 70 Ca 0.06 -0.35 0.00 0.00 0.00 0.00 0.00 54.91 54.63 1s72 h ALA 70 Cb 0.36 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.09 1s72 h ALA 70 CO 0.02 0.47 -0.09 0.98 0.00 0.00 0.00 179.25 180.63 1s72 n TYR 71 N -3.73 0.00 -0.10 0.00 9.36 -0.28 -4.91 117.16 117.50 1s72 n TYR 71 Ca -0.01 0.00 0.00 0.00 3.32 0.00 0.00 57.90 61.21 1s72 n TYR 71 Cb 0.46 -0.15 0.00 0.00 -0.63 0.00 0.00 39.34 39.02 1s72 n TYR 71 CO 0.00 0.00 0.00 0.41 0.22 0.00 0.00 176.86 177.49 1s72 n GLY 72 N 1.25 0.70 3.99 2.98 0.00 -0.38 -5.06 105.19 108.66 1s72 n GLY 72 Ca 0.16 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 45.99 1s72 n GLY 72 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1s72 s HIS 73 N -2.12 2.91 -1.25 1.61 3.76 0.21 -4.59 115.29 115.81 1s72 s HIS 73 Ca 0.00 -0.23 -0.07 0.00 -0.15 0.00 0.00 55.06 54.61 1s72 s HIS 73 Cb 0.00 -2.39 0.01 0.00 1.11 0.00 0.00 32.58 31.31 1s72 s HIS 73 CO 0.00 -0.44 0.98 1.04 -0.85 0.00 0.00 174.74 175.47 1s72 n GLN 74 N -1.94 -6.72 -1.95 1.40 6.02 -1.26 -3.21 117.38 109.72 1s72 n GLN 74 Ca 0.06 0.76 0.02 0.00 -0.01 0.00 0.00 57.00 57.83 1s72 n GLN 74 Cb 0.59 -5.53 0.03 0.00 1.02 0.00 0.00 30.24 26.35 1s72 n GLN 74 CO 0.00 0.00 0.00 1.63 -1.01 0.00 0.00 177.06 177.68 1s72 n LYS 75 N -4.41 0.64 -1.56 -1.09 5.02 -1.26 -4.89 118.16 110.61 1s72 n LYS 75 Ca -0.01 -2.55 -0.29 0.00 -2.02 0.00 0.00 58.31 53.44 1s72 n LYS 75 Cb 0.56 -0.59 0.18 0.00 -0.02 0.00 0.00 35.03 35.16 1s72 n LYS 75 CO 0.00 0.00 0.00 0.20 -0.52 0.00 0.00 177.40 177.08 1s72 s GLY 76 N -2.64 1.64 0.46 0.72 0.00 -1.26 -4.78 107.32 101.46 1s72 s GLY 76 Ca 0.32 -0.86 0.25 0.00 0.00 0.00 0.00 44.72 44.43 1s72 s GLY 76 CO -0.12 -0.15 1.80 0.00 0.00 0.00 0.00 173.10 174.63 1s72 h ALA 77 N -1.80 2.56 0.00 3.20 0.00 -1.99 0.31 119.26 121.54 1s72 h ALA 77 Ca -0.47 0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.46 1s72 h ALA 77 Cb 1.29 0.05 0.00 0.00 0.00 0.00 0.00 17.79 19.13 1s72 h ALA 77 CO 0.47 -0.92 0.00 0.41 0.00 0.00 0.00 179.25 179.21 1s72 n GLY 78 N -1.59 -1.14 0.00 0.00 0.00 -1.26 -3.27 105.19 97.93 1s72 n GLY 78 Ca 0.24 -0.14 0.06 0.00 0.00 0.00 0.00 46.02 46.18 1s72 n GLY 78 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1s72 n SER 79 N -1.23 0.70 -4.78 1.61 7.64 0.11 -4.98 113.62 112.67 1s72 n SER 79 Ca 0.15 -0.74 -0.39 0.00 1.01 0.00 0.00 58.87 58.89 1s72 n SER 79 Cb 0.20 1.04 -0.06 0.00 -1.01 0.00 0.00 64.21 64.38 1s72 n SER 79 CO 0.00 0.00 0.00 -0.13 -3.01 0.00 0.00 175.04 171.90 1s72 s ARG 80 N -2.25 4.49 0.00 1.43 0.52 -1.14 -4.95 118.95 117.05 1s72 s ARG 80 Ca 0.04 1.06 0.00 0.00 -0.52 0.00 0.00 55.73 56.32 1s72 s ARG 80 Cb 0.10 -3.25 0.00 0.00 0.52 0.00 0.00 34.95 32.32 1s72 s ARG 80 CO 0.52 0.58 0.00 1.17 0.02 0.00 0.00 175.30 177.60 1s72 n LYS 81 N 1.60 1.63 -2.83 3.54 3.00 -1.26 -5.04 118.16 118.80 1s72 n LYS 81 Ca -0.07 0.00 -0.25 0.00 -0.00 0.00 0.00 58.31 57.99 1s72 n LYS 81 Cb 0.49 -0.99 0.01 0.00 0.00 0.00 0.00 35.03 34.54 1s72 n LYS 81 CO 0.00 0.00 0.00 0.20 0.00 0.00 0.00 177.40 177.60 1s72 s GLY 82 N -3.56 1.51 0.72 3.14 0.00 -1.26 -5.07 107.32 102.79 1s72 s GLY 82 Ca 0.00 -0.78 -0.13 0.00 0.00 0.00 0.00 44.72 43.80 1s72 s GLY 82 CO 0.00 -0.61 1.11 1.25 0.00 0.00 0.00 173.10 174.85 1s72 s LYS 83 N -4.66 2.47 0.22 2.90 2.47 -1.26 -4.74 119.74 117.14 1s72 s LYS 83 Ca 0.48 1.36 -0.09 0.00 -1.56 0.00 0.00 55.97 56.15 1s72 s LYS 83 Cb -0.10 -1.91 0.32 0.00 -1.46 0.00 0.00 37.83 34.68 1s72 s LYS 83 CO 0.41 -1.51 1.70 0.00 0.16 0.00 0.00 175.35 176.12 1s72 h ALA 84 N -0.48 0.76 0.00 3.13 0.00 -1.97 0.38 119.26 121.08 1s72 h ALA 84 Ca -0.46 0.14 -0.01 0.00 0.00 0.00 0.00 54.91 54.58 1s72 h ALA 84 Cb 1.25 0.18 -0.00 0.00 0.00 0.00 0.00 17.79 19.22 1s72 h ALA 84 CO 0.52 -0.30 -0.04 0.78 0.00 0.00 0.00 179.25 180.21 1s72 h GLY 85 N 0.27 0.00 1.38 0.00 0.00 -1.92 -1.17 103.07 101.63 1s72 h GLY 85 Ca 0.33 0.00 -0.30 0.00 0.00 0.00 0.00 47.33 47.36 1s72 h GLY 85 CO -0.42 0.00 -1.33 0.00 0.00 0.00 0.00 176.54 174.79 1s72 h ALA 86 N 1.96 -0.02 -0.08 3.60 0.00 -0.64 -3.17 119.26 120.90 1s72 h ALA 86 Ca -0.00 -0.84 -0.15 0.00 0.00 0.00 0.00 54.91 53.92 1s72 h ALA 86 Cb 0.26 0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.14 1s72 h ALA 86 CO 0.01 0.78 -0.61 0.00 0.00 0.00 0.00 179.25 179.42 1s72 h ARG 87 N 0.16 0.29 -2.96 0.00 3.08 -0.64 -3.42 114.38 110.89 1s72 h ARG 87 Ca -0.20 -0.20 -0.33 0.00 0.07 0.00 0.00 59.98 59.32 1s72 h ARG 87 Cb 2.02 0.03 -0.37 0.00 0.08 0.00 0.00 29.97 31.73 1s72 h ARG 87 CO 0.24 0.81 -0.66 -1.14 -1.07 0.00 0.00 179.97 178.15 1s72 s GLN 88 N -3.76 0.07 -0.28 0.04 0.74 -0.49 -5.11 119.66 110.86 1s72 s GLN 88 Ca -0.04 0.35 -0.29 0.00 0.05 0.00 0.00 55.36 55.42 1s72 s GLN 88 Cb 0.12 -0.80 -0.02 0.00 1.10 0.00 0.00 33.01 33.41 1s72 s GLN 88 CO 0.81 -0.46 1.68 1.21 -0.55 0.00 0.00 175.29 177.97 1s72 s ASN 89 N 2.27 6.17 0.36 6.67 3.84 -1.20 -4.26 114.94 128.78 1s72 s ASN 89 Ca 0.04 1.42 0.07 0.00 0.21 0.00 0.00 52.86 54.60 1s72 s ASN 89 Cb -0.14 -2.53 0.76 0.00 -0.55 0.00 0.00 41.25 38.80 1s72 s ASN 89 CO -0.08 -1.46 1.93 0.77 -2.79 0.00 0.00 177.10 175.47 1s72 h SER 90 N 11.63 0.66 -0.25 -4.21 4.64 -1.93 -0.08 113.55 124.02 1s72 h SER 90 Ca -0.33 0.01 -0.09 0.00 -0.47 0.00 0.00 61.79 60.91 1s72 h SER 90 Cb 1.16 -0.12 -0.00 0.00 -0.31 0.00 0.00 62.40 63.12 1s72 h SER 90 CO 1.02 0.40 -0.21 0.50 -0.87 0.00 0.00 176.83 177.67 1s72 h LYS 91 N 0.74 0.58 -0.93 4.77 3.11 -1.97 -1.61 116.57 121.25 1s72 h LYS 91 Ca 0.36 -0.29 -0.01 0.00 -2.81 0.00 0.00 60.65 57.90 1s72 h LYS 91 Cb 0.41 0.00 -0.04 0.00 -1.00 0.00 0.00 32.23 31.60 1s72 h LYS 91 CO -0.13 0.88 0.55 1.49 -2.81 0.00 0.00 179.45 179.43 1s72 h GLU 92 N 0.29 1.26 -0.62 1.90 4.81 -1.80 -1.62 114.58 118.81 1s72 h GLU 92 Ca 0.04 -0.12 -0.06 0.00 -0.13 0.00 0.00 59.36 59.09 1s72 h GLU 92 Cb 0.76 -0.26 -0.02 0.00 0.63 0.00 0.00 28.75 29.85 1s72 h GLU 92 CO 0.05 0.89 0.14 0.22 -0.73 0.00 0.00 179.01 179.58 1s72 h ASP 93 N 1.28 0.94 -0.41 1.04 3.58 -0.88 -2.18 116.42 119.81 1s72 h ASP 93 Ca 0.33 -0.24 -0.05 0.00 0.42 0.00 0.00 57.03 57.50 1s72 h ASP 93 Cb -0.05 -0.25 -0.02 0.00 1.72 0.00 0.00 39.33 40.73 1s72 h ASP 93 CO -0.06 0.94 0.10 -0.25 -2.88 0.00 0.00 179.24 177.09 1s72 h TRP 94 N 0.91 0.74 -0.57 0.28 2.91 -0.71 -0.99 115.95 118.52 1s72 h TRP 94 Ca 0.19 -0.06 -0.10 0.00 1.13 0.00 0.00 58.89 60.05 1s72 h TRP 94 Cb 0.37 -0.22 -0.02 0.00 -0.51 0.00 0.00 29.16 28.78 1s72 h TRP 94 CO 0.03 0.64 -0.05 0.93 -1.03 0.00 0.00 178.44 178.96 1s72 h GLU 95 N 0.70 1.03 0.62 2.65 5.08 -0.99 0.12 114.58 123.79 1s72 h GLU 95 Ca 0.16 -0.35 -0.03 0.00 -1.00 0.00 0.00 59.36 58.14 1s72 h GLU 95 Cb 0.28 -0.08 0.01 0.00 0.50 0.00 0.00 28.75 29.45 1s72 h GLU 95 CO -0.00 1.03 -0.30 1.03 -1.00 0.00 0.00 179.01 179.78 1s72 h SER 96 N 0.93 -0.70 0.15 1.42 0.87 -0.86 -1.74 113.55 113.62 1s72 h SER 96 Ca 0.16 0.01 -0.00 0.00 -1.23 0.00 0.00 61.79 60.72 1s72 h SER 96 Cb 0.60 0.18 -0.00 0.00 -0.44 0.00 0.00 62.40 62.74 1s72 h SER 96 CO 0.04 -0.48 -0.08 0.03 -0.53 0.00 0.00 176.83 175.81 1s72 h ARG 97 N -0.87 -0.21 0.00 2.24 3.08 -1.07 -1.77 114.38 115.77 1s72 h ARG 97 Ca -0.09 0.01 -0.05 0.00 0.07 0.00 0.00 59.98 59.93 1s72 h ARG 97 Cb 0.65 0.05 -0.01 0.00 0.08 0.00 0.00 29.97 30.75 1s72 h ARG 97 CO 0.14 -0.14 -0.22 0.97 -1.07 0.00 0.00 179.97 179.64 1s72 h ILE 98 N -0.22 1.03 -0.14 2.04 -0.00 -0.81 -0.70 117.51 118.71 1s72 h ILE 98 Ca -0.02 -0.80 -0.22 0.00 -0.00 0.00 0.00 64.86 63.82 1s72 h ILE 98 Cb 0.18 1.45 0.01 0.00 -0.00 0.00 0.00 36.82 38.46 1s72 h ILE 98 CO 0.02 0.22 -0.79 0.03 -0.00 0.00 0.00 178.15 177.63 1s72 h ARG 99 N 0.00 0.78 -0.63 2.19 3.08 -1.13 -1.61 114.38 117.06 1s72 h ARG 99 Ca -0.00 -0.65 -0.04 0.00 0.07 0.00 0.00 59.98 59.36 1s72 h ARG 99 Cb 0.43 0.14 -0.03 0.00 0.08 0.00 0.00 29.97 30.59 1s72 h ARG 99 CO 0.03 1.26 0.24 0.00 -1.07 0.00 0.00 179.97 180.43 1s72 h ALA 100 N 0.53 0.82 -0.42 0.04 0.00 -0.77 -0.24 119.26 119.22 1s72 h ALA 100 Ca -0.06 -0.18 -0.08 0.00 0.00 0.00 0.00 54.91 54.59 1s72 h ALA 100 Cb 1.42 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 18.95 1s72 h ALA 100 CO 0.16 0.45 -0.08 1.96 0.00 0.00 0.00 179.25 181.74 1s72 h GLN 101 N 0.88 0.74 -0.09 0.00 4.20 -1.11 -1.71 115.11 118.02 1s72 h GLN 101 Ca 0.21 -0.23 -0.19 0.00 0.06 0.00 0.00 58.65 58.51 1s72 h GLN 101 Cb 0.22 -0.07 -0.00 0.00 0.30 0.00 0.00 27.48 27.93 1s72 h GLN 101 CO -0.02 0.80 -0.73 0.00 -0.67 0.00 0.00 178.83 178.22 1s72 h ARG 102 N 0.67 0.45 -0.49 1.46 3.08 -0.88 -2.30 114.38 116.37 1s72 h ARG 102 Ca 0.12 -0.36 -0.07 0.00 0.07 0.00 0.00 59.98 59.74 1s72 h ARG 102 Cb 0.53 0.07 -0.02 0.00 0.08 0.00 0.00 29.97 30.64 1s72 h ARG 102 CO 0.03 1.00 0.04 1.15 -1.07 0.00 0.00 179.97 181.12 1s72 h THR 103 N 0.31 1.26 0.43 2.04 2.02 -0.89 -0.64 112.91 117.43 1s72 h THR 103 Ca -0.03 -1.00 -0.01 0.00 0.77 0.00 0.00 66.41 66.14 1s72 h THR 103 Cb 1.31 0.95 -0.02 0.00 -1.74 0.00 0.00 68.15 68.64 1s72 h THR 103 CO 0.13 0.35 -0.43 0.50 0.37 0.00 0.00 175.52 176.44 1s72 h LYS 104 N 0.70 -0.84 -0.73 6.66 1.63 -1.23 -0.25 116.57 122.50 1s72 h LYS 104 Ca 0.14 0.06 0.11 0.00 -0.85 0.00 0.00 60.65 60.11 1s72 h LYS 104 Cb 0.45 0.19 -0.05 0.00 -0.60 0.00 0.00 32.23 32.23 1s72 h LYS 104 CO 0.02 -0.56 0.48 -0.07 -3.45 0.00 0.00 179.45 175.87 1s72 h LEU 105 N -0.88 0.51 -0.88 5.20 3.38 -1.35 -0.61 115.31 120.68 1s72 h LEU 105 Ca -0.04 0.02 -0.07 0.00 0.09 0.00 0.00 57.88 57.88 1s72 h LEU 105 Cb 0.78 -0.09 -0.02 0.00 0.09 0.00 0.00 40.66 41.42 1s72 h LEU 105 CO -0.07 0.29 0.05 -0.09 0.09 0.00 0.00 178.44 178.71 1s72 h ARG 106 N 0.56 0.88 -0.14 1.13 2.43 -0.05 -2.24 114.38 116.95 1s72 h ARG 106 Ca 0.35 -0.23 -0.19 0.00 -0.81 0.00 0.00 59.98 59.10 1s72 h ARG 106 Cb 0.58 -0.11 0.01 0.00 -0.42 0.00 0.00 29.97 30.03 1s72 h ARG 106 CO -0.12 0.84 -0.66 0.93 -1.51 0.00 0.00 179.97 179.46 1s72 h GLU 107 N 0.83 0.69 0.00 0.20 5.08 0.44 -3.02 114.58 118.79 1s72 h GLU 107 Ca 0.17 -0.56 -0.02 0.00 -1.00 0.00 0.00 59.36 57.95 1s72 h GLU 107 Cb 0.42 0.11 -0.00 0.00 0.50 0.00 0.00 28.75 29.78 1s72 h GLU 107 CO 0.01 1.17 -0.09 -0.07 -1.00 0.00 0.00 179.01 179.03 1s72 h LEU 108 N 0.37 0.00 0.08 1.33 3.38 -1.20 -0.05 115.31 119.22 1s72 h LEU 108 Ca -0.04 0.00 -0.15 0.00 0.09 0.00 0.00 57.88 57.77 1s72 h LEU 108 Cb 1.29 0.00 0.02 0.00 0.09 0.00 0.00 40.66 42.06 1s72 h LEU 108 CO 0.14 0.09 -0.65 -0.09 0.09 0.00 0.00 178.44 178.02 1s72 h ARG 109 N 0.00 0.30 -0.30 1.13 2.43 -1.33 -1.09 114.38 115.51 1s72 h ARG 109 Ca -0.00 -0.43 -0.10 0.00 -0.81 0.00 0.00 59.98 58.64 1s72 h ARG 109 Cb 0.29 0.15 -0.01 0.00 -0.42 0.00 0.00 29.97 29.98 1s72 h ARG 109 CO 0.01 1.16 -0.20 -0.44 -1.51 0.00 0.00 179.97 178.99 1s72 h ASP 110 N -0.35 0.70 -0.19 -3.80 3.32 -1.40 -2.45 116.42 112.24 1s72 h ASP 110 Ca -0.10 -0.43 0.06 0.00 0.02 0.00 0.00 57.03 56.57 1s72 h ASP 110 Cb 1.45 -0.19 -0.01 0.00 0.22 0.00 0.00 39.33 40.80 1s72 h ASP 110 CO 0.12 0.98 0.30 -0.08 -1.72 0.00 0.00 179.24 178.84 1s72 h GLU 111 N 0.42 0.00 0.00 3.56 4.81 -1.11 -3.45 114.58 118.81 1s72 h GLU 111 Ca 0.06 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.29 1s72 h GLU 111 Cb 0.74 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.12 1s72 h GLU 111 CO 0.05 0.00 0.00 0.41 -0.73 0.00 0.00 179.01 178.74 1s72 n GLY 112 N -1.36 1.94 0.33 1.92 0.00 -0.92 -4.95 105.19 102.15 1s72 n GLY 112 Ca 0.02 0.00 0.15 0.00 0.00 0.00 0.00 46.02 46.19 1s72 n GLY 112 CO 0.00 0.00 0.00 -0.84 0.00 0.00 0.00 173.32 172.48 1s72 h THR 113 N 0.00 0.83 -4.26 2.61 2.02 -1.47 -3.42 112.91 109.22 1s72 h THR 113 Ca 0.00 0.00 -0.62 0.00 0.77 0.00 0.00 66.41 66.56 1s72 h THR 113 Cb 0.00 0.85 -0.30 0.00 -1.74 0.00 0.00 68.15 66.95 1s72 h THR 113 CO 0.00 0.00 -0.86 -0.76 0.37 0.00 0.00 175.52 174.27 1s72 s LEU 114 N -8.84 2.02 0.41 2.58 1.43 -0.78 -5.01 118.68 110.50 1s72 s LEU 114 Ca -0.05 -0.40 -0.19 0.00 -1.03 0.00 0.00 54.13 52.46 1s72 s LEU 114 Cb 0.18 -1.12 -0.10 0.00 0.03 0.00 0.00 46.19 45.18 1s72 s LEU 114 CO 0.70 0.24 0.91 -0.94 0.23 0.00 0.00 176.35 177.48 1s72 s SER 115 N -0.33 6.88 0.00 2.29 1.04 -1.26 -4.55 113.70 117.77 1s72 s SER 115 Ca 0.04 1.59 0.00 0.00 0.48 0.00 0.00 55.95 58.06 1s72 s SER 115 Cb -0.10 -2.50 0.00 0.00 0.10 0.00 0.00 66.02 63.52 1s72 s SER 115 CO 0.01 -0.34 0.79 -1.54 0.98 0.00 0.00 173.24 173.13 1s72 n SER 116 N -0.66 0.00 -0.05 7.02 3.41 -1.26 -0.56 113.62 121.52 1s72 n SER 116 Ca 0.06 0.31 -0.13 0.00 -0.26 0.00 0.00 58.87 58.85 1s72 n SER 116 Cb 0.54 -0.31 -0.14 0.00 -0.26 0.00 0.00 64.21 64.04 1s72 n SER 116 CO 0.00 0.00 0.00 -1.54 -0.16 0.00 0.00 175.04 173.34 1s72 n SER 117 N -1.29 1.10 -0.03 4.04 3.41 -1.26 -2.91 113.62 116.68 1s72 n SER 117 Ca 0.00 0.18 -0.15 0.00 -0.26 0.00 0.00 58.87 58.65 1s72 n SER 117 Cb 0.15 -0.03 -0.10 0.00 -0.26 0.00 0.00 64.21 63.97 1s72 n SER 117 CO 0.00 0.00 0.00 1.56 -0.16 0.00 0.00 175.04 176.44 1s72 h GLN 118 N 0.02 0.25 -0.16 4.33 4.20 -1.19 -2.36 115.11 120.20 1s72 h GLN 118 Ca -0.43 -0.22 0.05 0.00 0.06 0.00 0.00 58.65 58.11 1s72 h GLN 118 Cb 2.06 0.05 -0.07 0.00 0.30 0.00 0.00 27.48 29.82 1s72 h GLN 118 CO 0.04 0.89 -0.41 -0.92 -0.67 0.00 0.00 178.83 177.77 1s72 h TYR 119 N -0.31 -1.16 -0.58 2.96 3.20 -1.38 0.13 116.97 119.83 1s72 h TYR 119 Ca -0.02 0.05 0.12 0.00 3.14 0.00 0.00 58.73 62.01 1s72 h TYR 119 Cb 0.96 0.53 -0.10 0.00 1.54 0.00 0.00 36.73 39.66 1s72 h TYR 119 CO 0.15 -0.46 -0.06 -0.09 -1.64 0.00 0.00 178.16 176.06 1s72 h ARG 120 N -0.46 0.06 -0.88 1.82 9.65 -1.56 0.62 114.38 123.65 1s72 h ARG 120 Ca 0.09 -0.00 -0.01 0.00 -1.10 0.00 0.00 59.98 58.95 1s72 h ARG 120 Cb 0.61 -0.01 -0.04 0.00 -1.39 0.00 0.00 29.97 29.13 1s72 h ARG 120 CO -0.41 0.04 0.52 0.22 2.80 0.00 0.00 179.97 183.14 1s72 h ASP 121 N 0.07 1.06 -0.02 -3.80 1.82 -0.68 -0.90 116.42 113.97 1s72 h ASP 121 Ca 0.29 -0.08 -0.24 0.00 -0.39 0.00 0.00 57.03 56.62 1s72 h ASP 121 Cb 0.46 -0.27 0.02 0.00 0.68 0.00 0.00 39.33 40.22 1s72 h ASP 121 CO -0.53 0.83 -0.92 -0.07 -1.61 0.00 0.00 179.24 176.93 1s72 h LEU 122 N 1.21 0.85 -0.07 2.28 3.38 0.63 -2.80 115.31 120.80 1s72 h LEU 122 Ca 0.31 -0.73 0.02 0.00 0.09 0.00 0.00 57.88 57.58 1s72 h LEU 122 Cb -0.03 -0.26 -0.02 0.00 0.09 0.00 0.00 40.66 40.44 1s72 h LEU 122 CO -0.06 1.46 -0.07 0.22 0.09 0.00 0.00 178.44 180.08 1s72 h TYR 123 N 0.32 -0.18 -0.91 1.13 3.20 0.37 0.90 116.97 121.80 1s72 h TYR 123 Ca -0.11 0.01 0.05 0.00 3.14 0.00 0.00 58.73 61.82 1s72 h TYR 123 Cb 1.58 0.09 -0.06 0.00 1.54 0.00 0.00 36.73 39.89 1s72 h TYR 123 CO 0.11 -0.12 0.58 -0.44 -1.64 0.00 0.00 178.16 176.66 1s72 h ASP 124 N -0.10 0.95 -0.29 -2.11 5.19 -1.23 -1.41 116.42 117.42 1s72 h ASP 124 Ca 0.05 0.00 -0.12 0.00 -0.62 0.00 0.00 57.03 56.35 1s72 h ASP 124 Cb 0.17 -0.20 -0.01 0.00 0.18 0.00 0.00 39.33 39.47 1s72 h ASP 124 CO -0.13 0.63 -0.23 0.11 -3.12 0.00 0.00 179.24 176.51 1s72 h LYS 125 N 1.10 0.77 -0.19 3.56 1.57 -1.12 -1.86 116.57 120.40 1s72 h LYS 125 Ca 0.38 -0.31 -0.01 0.00 -1.87 0.00 0.00 60.65 58.84 1s72 h LYS 125 Cb 0.07 -0.04 -0.01 0.00 0.08 0.00 0.00 32.23 32.34 1s72 h LYS 125 CO -0.14 0.92 0.09 0.00 -0.57 0.00 0.00 179.45 179.75 1s72 h ALA 126 N 1.07 0.25 0.00 3.86 0.00 -0.20 -0.76 119.26 123.48 1s72 h ALA 126 Ca 0.09 -0.09 -0.01 0.00 0.00 0.00 0.00 54.91 54.90 1s72 h ALA 126 Cb 0.74 -0.08 -0.00 0.00 0.00 0.00 0.00 17.79 18.45 1s72 h ALA 126 CO 0.06 -0.18 -0.05 0.78 0.00 0.00 0.00 179.25 179.85 1s72 h GLY 127 N 0.17 0.00 -0.20 0.00 0.00 -1.16 0.50 103.07 102.38 1s72 h GLY 127 Ca 0.07 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.40 1s72 h GLY 127 CO -0.01 0.00 0.00 0.61 0.00 0.00 0.00 176.54 177.14 1s72 n GLY 128 N -0.90 -0.23 2.32 4.60 0.00 -0.71 -4.93 105.19 105.35 1s72 n GLY 128 Ca -0.02 -0.33 -0.10 0.00 0.00 0.00 0.00 46.02 45.58 1s72 n GLY 128 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1s72 n GLY 129 N 1.04 0.19 0.13 -0.02 0.00 0.17 -4.97 105.19 101.74 1s72 n GLY 129 Ca 0.17 -0.23 0.12 0.00 0.00 0.00 0.00 46.02 46.07 1s72 n GLY 129 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 1s72 h GLU 130 N -1.09 0.00 -5.37 1.61 4.39 -1.29 -3.46 114.58 109.37 1s72 h GLU 130 Ca -0.27 0.00 -0.67 0.00 0.34 0.00 0.00 59.36 58.76 1s72 h GLU 130 Cb 1.16 0.00 -0.31 0.00 -0.10 0.00 0.00 28.75 29.50 1s72 h GLU 130 CO 0.25 0.00 -0.85 -0.06 -1.16 0.00 0.00 179.01 177.19 1s72 s PHE 131 N -3.29 2.63 0.13 4.33 0.40 -1.26 -5.01 117.98 115.91 1s72 s PHE 131 Ca 0.03 -0.92 0.18 0.00 -0.60 0.00 0.00 56.93 55.62 1s72 s PHE 131 Cb 0.09 -1.74 0.57 0.00 0.51 0.00 0.00 43.02 42.45 1s72 s PHE 131 CO 0.74 -0.35 1.68 -0.44 0.70 0.00 0.00 175.22 177.56 1s72 h ASP 132 N 6.67 0.00 -5.17 1.36 3.32 -1.92 -3.48 116.42 117.22 1s72 h ASP 132 Ca -0.22 0.00 0.07 0.00 0.02 0.00 0.00 57.03 56.90 1s72 h ASP 132 Cb 1.23 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 40.76 1s72 h ASP 132 CO 0.49 0.41 0.39 -0.94 -1.72 0.00 0.00 179.24 177.88 1s72 s SER 133 N -6.46 -0.04 0.07 6.45 1.04 -1.26 -4.99 113.70 108.51 1s72 s SER 133 Ca 0.00 -0.88 -0.25 0.00 0.48 0.00 0.00 55.95 55.30 1s72 s SER 133 Cb 0.11 0.69 -0.16 0.00 0.10 0.00 0.00 66.02 66.76 1s72 s SER 133 CO 0.70 -1.36 1.63 0.58 0.98 0.00 0.00 173.24 175.77 1s72 h VAL 134 N 2.00 0.88 -0.50 5.02 2.07 -1.91 -0.84 116.25 122.96 1s72 h VAL 134 Ca -0.29 -0.16 0.10 0.00 0.82 0.00 0.00 66.70 67.18 1s72 h VAL 134 Cb 1.24 0.98 -0.10 0.00 -1.52 0.00 0.00 31.29 31.88 1s72 h VAL 134 CO 0.36 0.04 -0.25 0.00 0.02 0.00 0.00 177.57 177.74 1s72 h ALA 135 N 0.54 0.09 -0.69 1.67 0.00 -1.98 0.49 119.26 119.38 1s72 h ALA 135 Ca -0.02 0.17 0.09 0.00 0.00 0.00 0.00 54.91 55.15 1s72 h ALA 135 Cb 0.23 0.59 -0.04 0.00 0.00 0.00 0.00 17.79 18.57 1s72 h ALA 135 CO 0.04 -0.59 0.46 0.22 0.00 0.00 0.00 179.25 179.38 1s72 h ASP 136 N -0.13 0.53 0.07 0.00 3.58 -1.88 0.21 116.42 118.80 1s72 h ASP 136 Ca 0.23 0.01 -0.00 0.00 0.42 0.00 0.00 57.03 57.69 1s72 h ASP 136 Cb 0.49 -0.10 0.00 0.00 1.72 0.00 0.00 39.33 41.44 1s72 h ASP 136 CO -0.58 0.32 -0.04 0.25 -2.88 0.00 0.00 179.24 176.31 1s72 h LEU 137 N 0.59 -0.08 -0.65 2.28 5.85 0.12 -2.36 115.31 121.06 1s72 h LEU 137 Ca 0.32 -0.42 0.10 0.00 0.84 0.00 0.00 57.88 58.71 1s72 h LEU 137 Cb 0.45 0.02 -0.07 0.00 0.37 0.00 0.00 40.66 41.43 1s72 h LEU 137 CO -0.11 0.40 0.28 -0.33 -0.34 0.00 0.00 178.44 178.34 1s72 h GLU 138 N -0.60 0.46 -0.10 1.25 5.08 0.53 0.43 114.58 121.63 1s72 h GLU 138 Ca -0.01 -0.03 0.02 0.00 -1.00 0.00 0.00 59.36 58.34 1s72 h GLU 138 Cb 0.50 -0.10 -0.02 0.00 0.50 0.00 0.00 28.75 29.63 1s72 h GLU 138 CO 0.02 0.31 -0.04 0.00 -1.00 0.00 0.00 179.01 178.29 1s72 h ARG 139 N 0.48 -0.02 -0.71 2.33 3.08 -0.61 -1.63 114.38 117.29 1s72 h ARG 139 Ca 0.33 0.00 0.04 0.00 0.07 0.00 0.00 59.98 60.42 1s72 h ARG 139 Cb 0.39 0.01 -0.04 0.00 0.08 0.00 0.00 29.97 30.41 1s72 h ARG 139 CO -0.30 -0.01 0.47 -0.92 -1.07 0.00 0.00 179.97 178.13 1s72 h TYR 140 N -0.02 0.80 -0.91 3.04 3.20 -0.78 -2.19 116.97 120.10 1s72 h TYR 140 Ca 0.05 0.02 0.02 0.00 3.14 0.00 0.00 58.73 61.97 1s72 h TYR 140 Cb 0.10 -0.27 -0.05 0.00 1.54 0.00 0.00 36.73 38.06 1s72 h TYR 140 CO -0.16 0.45 0.60 0.82 -1.64 0.00 0.00 178.16 178.23 1s72 h ILE 141 N 0.82 1.19 0.00 1.81 2.04 0.03 -2.32 117.51 121.07 1s72 h ILE 141 Ca 0.29 -0.41 -0.13 0.00 1.00 0.00 0.00 64.86 65.61 1s72 h ILE 141 Cb 0.13 -0.10 -0.05 0.00 -0.74 0.00 0.00 36.82 36.06 1s72 h ILE 141 CO -0.09 0.22 -0.26 0.47 0.00 0.00 0.00 178.15 178.49 1s72 n ASP 142 N -4.42 5.16 0.00 1.72 8.00 -0.82 -5.11 116.55 121.08 1s72 n ASP 142 Ca 0.11 -2.44 0.00 0.00 0.71 0.00 0.00 54.79 53.18 1s72 n ASP 142 Cb 0.07 -1.30 0.00 0.00 -0.02 0.00 0.00 41.12 39.86 1s72 n ASP 142 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81