#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1it2 s ILE 2 N 0.00 4.96 0.21 0.52 1.01 -1.26 -4.80 121.20 121.83 1it2 s ILE 2 Ca 0.00 1.07 0.11 0.00 0.00 0.00 0.00 60.65 61.83 1it2 s ILE 2 Cb 0.00 -3.84 -0.04 0.00 0.01 0.00 0.00 42.46 38.58 1it2 s ILE 2 CO 0.00 0.47 -0.22 0.27 0.00 0.00 0.00 174.94 175.46 1it2 s ILE 3 N -0.46 2.28 -0.05 2.92 -4.36 -1.26 -5.03 121.20 115.24 1it2 s ILE 3 Ca 0.28 -2.09 0.07 0.00 -0.26 0.00 0.00 60.65 58.64 1it2 s ILE 3 Cb -0.17 -2.11 0.10 0.00 1.25 0.00 0.00 42.46 41.53 1it2 s ILE 3 CO 0.15 -0.21 1.00 -0.90 0.24 0.00 0.00 174.94 175.21 1it2 n ASP 4 N 0.08 1.71 -3.64 4.36 3.85 -1.26 -4.27 116.55 117.38 1it2 n ASP 4 Ca -0.11 -2.27 -0.12 0.00 -0.71 0.00 0.00 54.79 51.57 1it2 n ASP 4 Cb 0.57 -0.17 -0.06 0.00 -1.35 0.00 0.00 41.12 40.11 1it2 n ASP 4 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.20 176.19 1it2 s GLN 5 N -1.46 0.98 0.00 0.11 -2.07 -1.26 -4.03 119.66 111.93 1it2 s GLN 5 Ca 0.11 -0.43 0.00 0.00 -1.82 0.00 0.00 55.36 53.23 1it2 s GLN 5 Cb 0.10 0.44 0.00 0.00 -1.09 0.00 0.00 33.01 32.46 1it2 s GLN 5 CO 0.01 -0.35 0.00 0.41 -1.32 0.00 0.00 175.29 174.04 1it2 n GLY 6 N 0.30 -1.01 3.73 2.60 0.00 -1.26 -5.02 105.19 104.53 1it2 n GLY 6 Ca -0.18 -2.24 -0.33 0.00 0.00 0.00 0.00 46.02 43.27 1it2 n GLY 6 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1it2 s PRO 7 N -0.74 2.10 0.11 1.61 0.04 -1.26 -4.95 135.00 131.91 1it2 s PRO 7 Ca 0.00 1.56 -0.30 0.00 0.04 0.00 0.00 61.00 62.29 1it2 s PRO 7 Cb 0.00 -1.85 -0.06 0.00 0.04 0.00 0.00 34.50 32.63 1it2 s PRO 7 CO 0.00 -1.82 1.15 -0.51 0.04 0.00 0.00 177.00 175.86 1it2 s LEU 8 N -5.46 4.42 0.80 -3.56 1.43 -1.26 -5.02 118.68 110.03 1it2 s LEU 8 Ca 0.69 2.04 -0.11 0.00 -1.03 0.00 0.00 54.13 55.73 1it2 s LEU 8 Cb -0.24 -3.59 0.07 0.00 0.03 0.00 0.00 46.19 42.46 1it2 s LEU 8 CO 0.48 -0.36 1.09 -2.84 0.23 0.00 0.00 176.35 174.95 1it2 s PRO 9 N 0.42 2.04 -0.15 1.29 0.02 -1.26 -5.03 135.00 132.33 1it2 s PRO 9 Ca 0.54 0.97 -0.03 0.00 0.02 0.00 0.00 61.00 62.51 1it2 s PRO 9 Cb -0.29 -1.89 -0.02 0.00 0.02 0.00 0.00 34.50 32.32 1it2 s PRO 9 CO 0.32 -1.74 -0.07 0.99 -0.33 0.00 0.00 177.00 176.18 1it2 s THR 10 N -2.97 3.61 -0.29 0.99 2.01 -1.26 -4.94 115.64 112.80 1it2 s THR 10 Ca 0.61 -0.46 -0.28 0.00 0.31 0.00 0.00 61.69 61.87 1it2 s THR 10 Cb -0.17 -2.57 0.01 0.00 0.01 0.00 0.00 72.50 69.79 1it2 s THR 10 CO 0.56 0.50 1.03 -0.76 -0.69 0.00 0.00 174.62 175.27 1it2 s LEU 11 N 0.38 4.00 0.87 4.42 1.43 -1.26 -5.03 118.68 123.48 1it2 s LEU 11 Ca -0.06 1.11 -0.13 0.00 -1.03 0.00 0.00 54.13 54.02 1it2 s LEU 11 Cb -0.15 -3.49 0.12 0.00 0.03 0.00 0.00 46.19 42.70 1it2 s LEU 11 CO 0.04 -0.79 1.19 0.42 0.23 0.00 0.00 176.35 177.43 1it2 s THR 12 N 3.44 1.99 0.29 5.49 -4.23 -1.26 -4.84 115.64 116.52 1it2 s THR 12 Ca 0.44 0.00 -0.02 0.00 -1.18 0.00 0.00 61.69 60.93 1it2 s THR 12 Cb -0.13 -2.91 0.21 0.00 1.34 0.00 0.00 72.50 71.01 1it2 s THR 12 CO 0.12 0.00 1.90 0.44 -0.54 0.00 0.00 174.62 176.54 1it2 h ASP 13 N -1.32 0.87 -0.47 3.99 3.45 -1.99 -1.50 116.42 119.44 1it2 h ASP 13 Ca -0.47 -0.08 -0.03 0.00 0.43 0.00 0.00 57.03 56.88 1it2 h ASP 13 Cb 1.32 -0.22 -0.02 0.00 -0.56 0.00 0.00 39.33 39.84 1it2 h ASP 13 CO 0.60 0.73 0.19 1.23 -1.57 0.00 0.00 179.24 180.42 1it2 h GLY 14 N 1.03 0.75 0.75 2.75 0.00 -1.99 -1.03 103.07 105.33 1it2 h GLY 14 Ca 0.24 -0.40 0.02 0.00 0.00 0.00 0.00 47.33 47.19 1it2 h GLY 14 CO -0.03 0.38 -0.09 -0.55 0.00 0.00 0.00 176.54 176.25 1it2 h ASP 15 N 0.62 -0.26 -0.88 0.19 3.32 -1.74 -1.56 116.42 116.10 1it2 h ASP 15 Ca 0.16 0.04 -0.01 0.00 0.02 0.00 0.00 57.03 57.24 1it2 h ASP 15 Cb 0.18 0.12 -0.04 0.00 0.22 0.00 0.00 39.33 39.80 1it2 h ASP 15 CO -0.01 -0.13 0.52 0.11 -1.72 0.00 0.00 179.24 178.01 1it2 h LYS 16 N -0.15 1.21 -0.47 3.56 1.57 -1.15 -1.46 116.57 119.68 1it2 h LYS 16 Ca 0.04 -0.12 -0.02 0.00 -1.87 0.00 0.00 60.65 58.68 1it2 h LYS 16 Cb 0.20 -0.25 -0.02 0.00 0.08 0.00 0.00 32.23 32.24 1it2 h LYS 16 CO -0.10 0.86 0.21 -0.22 -0.57 0.00 0.00 179.45 179.62 1it2 h LYS 17 N 1.23 0.70 -0.33 3.15 3.64 -0.83 -0.27 116.57 123.85 1it2 h LYS 17 Ca 0.32 -0.12 -0.02 0.00 -1.27 0.00 0.00 60.65 59.56 1it2 h LYS 17 Cb -0.03 -0.12 -0.01 0.00 -0.41 0.00 0.00 32.23 31.66 1it2 h LYS 17 CO -0.06 0.61 0.11 0.00 -2.27 0.00 0.00 179.45 177.85 1it2 h ALA 18 N 1.05 0.43 -0.44 5.00 0.00 -0.96 -1.59 119.26 122.75 1it2 h ALA 18 Ca 0.16 -0.15 0.00 0.00 0.00 0.00 0.00 54.91 54.93 1it2 h ALA 18 Cb 0.16 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 17.80 1it2 h ALA 18 CO -0.02 0.05 0.29 0.82 0.00 0.00 0.00 179.25 180.40 1it2 h ILE 19 N 0.38 1.11 0.00 0.00 2.04 -1.11 -1.90 117.51 118.04 1it2 h ILE 19 Ca 0.11 -0.21 0.00 0.00 1.00 0.00 0.00 64.86 65.76 1it2 h ILE 19 Cb 0.22 0.46 0.00 0.00 -0.74 0.00 0.00 36.82 36.77 1it2 h ILE 19 CO -0.01 0.11 0.00 0.78 0.00 0.00 0.00 178.15 179.03 1it2 h ASN 20 N 0.60 0.00 0.38 1.72 2.35 -0.89 -0.41 115.58 119.33 1it2 h ASN 20 Ca 0.16 0.00 -0.32 0.00 -0.55 0.00 0.00 56.30 55.59 1it2 h ASN 20 Cb -0.07 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.30 1it2 h ASN 20 CO -0.04 0.00 -1.57 0.50 -1.65 0.00 0.00 177.43 174.67 1it2 h LYS 21 N 0.00 0.31 0.17 0.81 1.63 -0.53 -3.39 116.57 115.57 1it2 h LYS 21 Ca 0.00 -0.53 -0.34 0.00 -0.85 0.00 0.00 60.65 58.93 1it2 h LYS 21 Cb 0.39 0.20 0.01 0.00 -0.60 0.00 0.00 32.23 32.22 1it2 h LYS 21 CO 0.00 1.19 -1.68 0.82 -3.45 0.00 0.00 179.45 176.34 1it2 h ILE 22 N 0.08 1.02 -0.56 2.00 2.04 -1.14 -3.41 117.51 117.54 1it2 h ILE 22 Ca -0.26 -2.60 0.07 0.00 1.00 0.00 0.00 64.86 63.06 1it2 h ILE 22 Cb 2.05 2.78 -0.06 0.00 -0.74 0.00 0.00 36.82 40.85 1it2 h ILE 22 CO 0.18 0.84 0.24 -0.25 0.00 0.00 0.00 178.15 179.16 1it2 h TRP 23 N 0.10 0.44 -1.00 1.37 2.91 -1.27 -3.07 115.95 115.42 1it2 h TRP 23 Ca -0.31 0.03 0.25 0.00 1.13 0.00 0.00 58.89 59.99 1it2 h TRP 23 Cb 2.08 -0.11 -0.13 0.00 -0.51 0.00 0.00 29.16 30.49 1it2 h TRP 23 CO 0.09 0.17 0.59 -1.35 -1.03 0.00 0.00 178.44 176.91 1it2 h PRO 24 N 0.46 0.54 -0.57 2.65 0.11 -1.79 0.93 132.00 134.33 1it2 h PRO 24 Ca 0.27 -0.03 -0.04 0.00 0.11 0.00 0.00 66.00 66.30 1it2 h PRO 24 Cb 0.25 -0.12 -0.03 0.00 0.11 0.00 0.00 31.00 31.22 1it2 h PRO 24 CO -0.23 0.36 0.19 -0.22 -0.21 0.00 0.00 178.00 177.89 1it2 h LYS 25 N 0.56 0.85 0.00 1.05 3.64 -1.82 -1.79 116.57 119.06 1it2 h LYS 25 Ca 0.65 -0.15 -0.00 0.00 -1.27 0.00 0.00 60.65 59.88 1it2 h LYS 25 Cb 1.27 -0.14 0.00 0.00 -0.41 0.00 0.00 32.23 32.95 1it2 h LYS 25 CO -0.49 0.73 -0.00 0.82 -2.27 0.00 0.00 179.45 178.24 1it2 h ILE 26 N 0.83 1.60 -0.96 2.00 1.08 -1.03 -3.33 117.51 117.70 1it2 h ILE 26 Ca 0.19 -1.81 0.12 0.00 -0.39 0.00 0.00 64.86 62.97 1it2 h ILE 26 Cb 0.22 2.82 -0.08 0.00 -3.07 0.00 0.00 36.82 36.72 1it2 h ILE 26 CO -0.01 0.47 0.61 0.22 -0.69 0.00 0.00 178.15 178.75 1it2 h TYR 27 N -0.78 1.03 0.00 1.37 3.20 -0.88 -1.71 116.97 119.20 1it2 h TYR 27 Ca -0.00 0.03 0.00 0.00 3.14 0.00 0.00 58.73 61.90 1it2 h TYR 27 Cb 0.77 -0.33 0.00 0.00 1.54 0.00 0.00 36.73 38.71 1it2 h TYR 27 CO 0.20 0.41 0.00 1.57 -1.64 0.00 0.00 178.16 178.70 1it2 h LYS 28 N 0.90 0.00 -1.06 1.82 2.10 -1.43 -2.29 116.57 116.61 1it2 h LYS 28 Ca 0.47 0.00 -0.44 0.00 -2.00 0.00 0.00 60.65 58.68 1it2 h LYS 28 Cb 0.53 0.00 -0.41 0.00 -0.90 0.00 0.00 32.23 31.45 1it2 h LYS 28 CO -0.23 0.00 -0.99 0.39 -2.00 0.00 0.00 179.45 176.62 1it2 n GLU 29 N -2.59 2.29 -0.08 0.07 1.02 -0.66 -4.93 120.64 115.76 1it2 n GLU 29 Ca -0.01 -3.82 0.07 0.00 -0.02 0.00 0.00 57.16 53.38 1it2 n GLU 29 Cb 0.13 -1.76 0.43 0.00 -0.02 0.00 0.00 31.44 30.21 1it2 n GLU 29 CO 0.00 0.00 0.00 0.10 1.18 0.00 0.00 177.13 178.41 1it2 h TYR 30 N 2.70 0.56 0.58 -0.32 -0.00 -1.18 -2.14 116.97 117.18 1it2 h TYR 30 Ca 0.08 0.01 -0.03 0.00 0.00 0.00 0.00 58.73 58.80 1it2 h TYR 30 Cb 1.15 -0.19 0.01 0.00 0.00 0.00 0.00 36.73 37.70 1it2 h TYR 30 CO 0.65 0.31 -0.28 0.93 -0.00 0.00 0.00 178.16 179.78 1it2 h GLU 31 N 0.57 -0.75 -0.26 0.10 5.08 -1.90 -0.32 114.58 117.10 1it2 h GLU 31 Ca 0.23 0.05 -0.17 0.00 -1.00 0.00 0.00 59.36 58.48 1it2 h GLU 31 Cb 0.21 0.17 -0.00 0.00 0.50 0.00 0.00 28.75 29.63 1it2 h GLU 31 CO -0.07 -0.49 -0.51 0.37 -1.00 0.00 0.00 179.01 177.31 1it2 h GLN 32 N -0.81 0.75 -0.20 2.33 5.75 -1.95 -2.24 115.11 118.73 1it2 h GLN 32 Ca -0.08 -0.45 -0.02 0.00 -0.15 0.00 0.00 58.65 57.95 1it2 h GLN 32 Cb 0.61 0.04 -0.01 0.00 1.07 0.00 0.00 27.48 29.20 1it2 h GLN 32 CO 0.13 1.08 0.06 1.88 -2.65 0.00 0.00 178.83 179.33 1it2 h TYR 33 N 0.58 0.33 -0.55 3.99 -1.99 -1.41 0.09 116.97 118.02 1it2 h TYR 33 Ca 0.02 -0.04 0.03 0.00 2.00 0.00 0.00 58.73 60.74 1it2 h TYR 33 Cb 1.09 -0.10 -0.04 0.00 2.00 0.00 0.00 36.73 39.68 1it2 h TYR 33 CO 0.06 0.42 0.33 0.66 -0.00 0.00 0.00 178.16 179.62 1it2 h SER 34 N 0.15 0.52 -0.07 3.88 4.64 -1.04 -1.34 113.55 120.30 1it2 h SER 34 Ca 0.07 0.01 -0.00 0.00 -0.47 0.00 0.00 61.79 61.39 1it2 h SER 34 Cb 0.24 -0.10 -0.00 0.00 -0.31 0.00 0.00 62.40 62.23 1it2 h SER 34 CO -0.00 0.37 0.03 0.25 -0.87 0.00 0.00 176.83 176.61 1it2 h LEU 35 N 0.64 0.10 -0.84 5.97 5.85 -1.27 -2.69 115.31 123.07 1it2 h LEU 35 Ca 0.22 -0.12 0.08 0.00 0.84 0.00 0.00 57.88 58.90 1it2 h LEU 35 Cb 0.04 -0.02 -0.07 0.00 0.37 0.00 0.00 40.66 40.97 1it2 h LEU 35 CO -0.10 0.19 0.50 0.78 -0.34 0.00 0.00 178.44 179.47 1it2 h ASN 36 N -0.01 0.74 0.07 1.25 2.35 -0.65 -0.67 115.58 118.66 1it2 h ASN 36 Ca 0.03 0.04 -0.00 0.00 -0.55 0.00 0.00 56.30 55.81 1it2 h ASN 36 Cb 0.12 -0.11 0.00 0.00 0.05 0.00 0.00 38.32 38.38 1it2 h ASN 36 CO -0.00 0.44 -0.03 0.40 -1.65 0.00 0.00 177.43 176.59 1it2 h ILE 37 N 0.86 0.96 -0.58 2.81 2.04 -1.13 -0.67 117.51 121.81 1it2 h ILE 37 Ca 0.39 -0.10 -0.05 0.00 1.00 0.00 0.00 64.86 66.10 1it2 h ILE 37 Cb 0.30 1.03 -0.02 0.00 -0.74 0.00 0.00 36.82 37.39 1it2 h ILE 37 CO -0.22 0.03 0.17 0.25 0.00 0.00 0.00 178.15 178.38 1it2 h LEU 38 N -0.14 0.85 -0.80 1.44 5.85 -1.12 -1.44 115.31 119.95 1it2 h LEU 38 Ca -0.01 -0.21 -0.02 0.00 0.84 0.00 0.00 57.88 58.48 1it2 h LEU 38 Cb 0.11 -0.22 -0.04 0.00 0.37 0.00 0.00 40.66 40.88 1it2 h LEU 38 CO 0.02 0.84 0.43 -0.07 -0.34 0.00 0.00 178.44 179.32 1it2 h LEU 39 N 0.82 1.01 -0.62 2.25 3.38 -1.07 -0.50 115.31 120.58 1it2 h LEU 39 Ca 0.18 -0.10 -0.03 0.00 0.09 0.00 0.00 57.88 58.02 1it2 h LEU 39 Cb 0.30 -0.26 -0.03 0.00 0.09 0.00 0.00 40.66 40.77 1it2 h LEU 39 CO -0.00 0.82 0.26 0.03 0.09 0.00 0.00 178.44 179.64 1it2 h ARG 40 N 1.11 0.92 -0.53 1.13 3.08 -0.86 -0.76 114.38 118.48 1it2 h ARG 40 Ca 0.28 -0.16 -0.00 0.00 0.07 0.00 0.00 59.98 60.17 1it2 h ARG 40 Cb 0.05 -0.15 -0.03 0.00 0.08 0.00 0.00 29.97 29.92 1it2 h ARG 40 CO -0.04 0.77 0.33 0.35 -1.07 0.00 0.00 179.97 180.31 1it2 h PHE 41 N 0.86 0.69 0.00 3.04 3.57 -0.74 -0.31 116.94 124.06 1it2 h PHE 41 Ca 0.21 0.00 -0.08 0.00 3.53 0.00 0.00 57.97 61.63 1it2 h PHE 41 Cb 0.19 -0.23 -0.01 0.00 2.79 0.00 0.00 35.95 38.69 1it2 h PHE 41 CO 0.01 0.47 -0.40 -0.07 -2.23 0.00 0.00 178.31 176.09 1it2 h LEU 42 N 0.71 0.00 -0.07 0.59 3.38 -0.79 0.41 115.31 119.54 1it2 h LEU 42 Ca 0.19 0.00 -0.25 0.00 0.09 0.00 0.00 57.88 57.91 1it2 h LEU 42 Cb -0.03 0.00 0.02 0.00 0.09 0.00 0.00 40.66 40.74 1it2 h LEU 42 CO -0.04 0.40 -0.96 0.11 0.09 0.00 0.00 178.44 178.05 1it2 h LYS 43 N 0.00 0.71 -0.16 1.13 1.79 -0.69 -2.32 116.57 117.04 1it2 h LYS 43 Ca -0.00 -0.70 -0.19 0.00 -2.18 0.00 0.00 60.65 57.58 1it2 h LYS 43 Cb 0.72 0.18 -0.00 0.00 -1.58 0.00 0.00 32.23 31.55 1it2 h LYS 43 CO 0.05 1.29 -0.66 0.00 -1.08 0.00 0.00 179.45 179.05 1it2 n PHE 45 N -3.92 1.98 -0.16 0.00 3.01 0.12 -4.95 117.46 113.53 1it2 n PHE 45 Ca -0.05 -3.95 0.12 0.00 1.01 0.00 0.00 57.45 54.59 1it2 n PHE 45 Cb 0.67 -0.39 0.46 0.00 -0.01 0.00 0.00 39.48 40.21 1it2 n PHE 45 CO 0.00 0.00 0.00 -1.35 1.01 0.00 0.00 176.76 176.42 1it2 h PRO 46 N 4.84 0.50 0.00 -1.08 0.11 -1.59 -0.20 132.00 134.59 1it2 h PRO 46 Ca 0.17 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 66.25 1it2 h PRO 46 Cb 0.78 -0.11 0.00 0.00 0.11 0.00 0.00 31.00 31.77 1it2 h PRO 46 CO 0.64 0.33 0.00 0.00 -0.21 0.00 0.00 178.00 178.77 1it2 n GLN 47 N -4.49 0.13 0.12 1.05 0.00 -1.26 -1.53 117.38 111.40 1it2 n GLN 47 Ca 0.13 0.55 0.13 0.00 0.00 0.00 0.00 57.00 57.81 1it2 n GLN 47 Cb 0.43 -1.86 0.31 0.00 0.00 0.00 0.00 30.24 29.12 1it2 n GLN 47 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06 1it2 h ALA 48 N 2.08 0.91 0.00 2.61 0.00 -1.38 -3.29 119.26 120.20 1it2 h ALA 48 Ca 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 54.91 54.90 1it2 h ALA 48 Cb 0.09 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 17.88 1it2 h ALA 48 CO 0.00 0.00 -0.04 0.37 0.00 0.00 0.00 179.25 179.58 1it2 h GLN 49 N 0.00 0.00 0.00 0.00 4.15 -1.41 -0.99 115.11 116.86 1it2 h GLN 49 Ca 0.00 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.42 1it2 h GLN 49 Cb 0.80 0.00 0.00 0.00 0.21 0.00 0.00 27.48 28.49 1it2 h GLN 49 CO 0.00 0.04 0.00 0.00 -1.93 0.00 0.00 178.83 176.94 1it2 h ALA 50 N 1.96 1.00 0.00 3.38 0.00 -1.78 -2.23 119.26 121.60 1it2 h ALA 50 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1it2 h ALA 50 Cb 0.14 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.93 1it2 h ALA 50 CO 0.01 0.00 0.00 0.43 0.00 0.00 0.00 179.25 179.69 1it2 n SER 51 N -2.73 0.00 -3.86 0.00 7.64 -0.38 -4.34 113.62 109.96 1it2 n SER 51 Ca -0.00 -0.39 -0.28 0.00 1.01 0.00 0.00 58.87 59.20 1it2 n SER 51 Cb 0.17 -0.20 -0.12 0.00 -1.01 0.00 0.00 64.21 63.05 1it2 n SER 51 CO 0.00 0.00 0.00 -0.36 -3.01 0.00 0.00 175.04 171.67 1it2 s PHE 52 N -2.39 3.21 0.48 1.43 0.40 -0.84 -4.91 117.98 115.35 1it2 s PHE 52 Ca 0.34 -3.18 0.26 0.00 -0.60 0.00 0.00 56.93 53.75 1it2 s PHE 52 Cb 0.20 -2.54 1.31 0.00 0.51 0.00 0.00 43.02 42.50 1it2 s PHE 52 CO 0.42 -0.62 1.86 -1.00 0.70 0.00 0.00 175.22 176.58 1it2 h PRO 53 N 5.71 0.18 0.00 0.24 0.13 -1.82 0.22 132.00 136.66 1it2 h PRO 53 Ca 0.10 -0.01 0.00 0.00 -0.87 0.00 0.00 66.00 65.22 1it2 h PRO 53 Cb 0.80 -0.04 0.00 0.00 0.13 0.00 0.00 31.00 31.89 1it2 h PRO 53 CO 0.67 0.12 0.00 1.63 -0.23 0.00 0.00 178.00 180.19 1it2 n LYS 54 N -4.39 0.15 -0.34 0.86 5.02 -1.26 -3.32 118.16 114.89 1it2 n LYS 54 Ca 0.20 0.54 0.00 0.00 -2.02 0.00 0.00 58.31 57.03 1it2 n LYS 54 Cb 0.88 -1.90 0.00 0.00 -0.02 0.00 0.00 35.03 33.99 1it2 n LYS 54 CO 0.00 0.00 0.00 1.97 -0.52 0.00 0.00 177.40 178.85 1it2 n PHE 55 N -2.21 0.00 0.29 2.13 1.16 -0.46 -4.88 117.46 113.49 1it2 n PHE 55 Ca 0.00 0.00 0.17 0.00 -1.87 0.00 0.00 57.45 55.75 1it2 n PHE 55 Cb 0.12 0.09 0.85 0.00 -1.61 0.00 0.00 39.48 38.93 1it2 n PHE 55 CO 0.00 0.00 0.00 0.66 -1.87 0.00 0.00 176.76 175.55 1it2 h SER 56 N 0.00 0.00 -0.29 5.98 4.64 -0.61 -1.68 113.55 121.59 1it2 h SER 56 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1it2 h SER 56 Cb 1.14 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.23 1it2 h SER 56 CO 0.00 0.05 0.00 0.35 -0.87 0.00 0.00 176.83 176.36 1it2 n THR 57 N -3.29 0.36 -3.21 2.95 -2.24 -1.26 -4.84 114.28 102.75 1it2 n THR 57 Ca -0.01 -0.60 -0.39 0.00 -2.27 0.00 0.00 64.05 60.78 1it2 n THR 57 Cb 0.22 0.86 -0.06 0.00 -2.10 0.00 0.00 70.33 69.26 1it2 n THR 57 CO 0.00 0.00 0.00 -0.75 -0.57 0.00 0.00 175.07 173.75 1it2 s LYS 58 N -1.64 4.36 -0.03 -0.78 2.36 -0.64 -5.07 119.74 118.30 1it2 s LYS 58 Ca 0.36 0.59 0.03 0.00 -2.55 0.00 0.00 55.97 54.40 1it2 s LYS 58 Cb 0.21 -3.45 0.00 0.00 -1.05 0.00 0.00 37.83 33.54 1it2 s LYS 58 CO 0.30 0.09 -0.12 0.21 1.55 0.00 0.00 175.35 177.38 1it2 s LYS 59 N 0.80 1.29 0.29 4.03 2.20 -1.26 -5.02 119.74 122.08 1it2 s LYS 59 Ca 0.30 -0.42 0.00 0.00 -0.36 0.00 0.00 55.97 55.49 1it2 s LYS 59 Cb -0.16 -1.16 0.00 0.00 -1.51 0.00 0.00 37.83 35.00 1it2 s LYS 59 CO 0.13 0.16 0.00 -1.13 -0.36 0.00 0.00 175.35 174.14 1it2 n SER 60 N 3.26 -5.01 -2.96 1.43 3.41 -1.26 -4.85 113.62 107.64 1it2 n SER 60 Ca -0.18 0.72 -0.22 0.00 -0.26 0.00 0.00 58.87 58.93 1it2 n SER 60 Cb 0.54 -2.15 0.03 0.00 -0.26 0.00 0.00 64.21 62.37 1it2 n SER 60 CO 0.00 0.00 0.00 0.59 -0.16 0.00 0.00 175.04 175.47 1it2 n ASN 61 N -1.13 -6.15 0.27 4.04 3.02 -1.26 -4.89 115.26 109.17 1it2 n ASN 61 Ca 0.00 -0.27 0.11 0.00 -0.03 0.00 0.00 54.58 54.40 1it2 n ASN 61 Cb 0.04 -4.97 0.76 0.00 -0.61 0.00 0.00 39.78 35.00 1it2 n ASN 61 CO 0.00 0.00 0.00 -0.07 -2.62 0.00 0.00 177.26 174.57 1it2 h LEU 62 N -1.30 0.00 -2.40 3.41 3.38 -1.95 -2.17 115.31 114.29 1it2 h LEU 62 Ca -0.53 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.43 1it2 h LEU 62 Cb 1.37 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 42.12 1it2 h LEU 62 CO 0.57 0.03 -0.03 1.05 0.09 0.00 0.00 178.44 180.15 1it2 h GLU 63 N 0.00 0.00 -0.01 1.13 9.09 -1.99 -1.93 114.58 120.86 1it2 h GLU 63 Ca -0.00 0.00 0.00 0.00 0.05 0.00 0.00 59.36 59.41 1it2 h GLU 63 Cb 0.07 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 27.17 1it2 h GLU 63 CO 0.00 0.03 -0.50 1.04 0.05 0.00 0.00 179.01 179.64 1it2 n GLN 64 N -3.52 1.18 -2.38 1.06 1.13 -0.82 -4.84 117.38 109.19 1it2 n GLN 64 Ca -0.02 -0.93 -0.43 0.00 -1.94 0.00 0.00 57.00 53.68 1it2 n GLN 64 Cb 0.14 -1.46 -0.02 0.00 0.11 0.00 0.00 30.24 29.00 1it2 n GLN 64 CO 0.00 0.00 0.00 0.34 -1.44 0.00 0.00 177.06 175.96 1it2 s ASP 65 N -2.47 6.92 0.38 1.08 -1.08 -0.73 -4.92 116.67 115.85 1it2 s ASP 65 Ca 0.17 1.76 0.09 0.00 -0.52 0.00 0.00 52.55 54.05 1it2 s ASP 65 Cb 0.18 -2.54 0.85 0.00 -1.46 0.00 0.00 42.92 39.94 1it2 s ASP 65 CO 0.58 -0.77 1.94 -0.65 0.52 0.00 0.00 175.17 176.79 1it2 h PRO 66 N 8.30 0.62 -0.45 4.34 0.11 -1.91 -1.29 132.00 141.72 1it2 h PRO 66 Ca -0.28 -0.04 -0.13 0.00 0.11 0.00 0.00 66.00 65.66 1it2 h PRO 66 Cb 1.11 -0.14 -0.01 0.00 0.11 0.00 0.00 31.00 32.07 1it2 h PRO 66 CO 0.96 0.41 -0.23 0.93 -0.21 0.00 0.00 178.00 179.86 1it2 h GLU 67 N 0.64 0.91 -0.11 1.05 4.39 -1.91 -0.05 114.58 119.50 1it2 h GLU 67 Ca 0.34 -0.39 -0.03 0.00 0.34 0.00 0.00 59.36 59.62 1it2 h GLU 67 Cb 0.47 -0.03 -0.00 0.00 -0.10 0.00 0.00 28.75 29.08 1it2 h GLU 67 CO -0.12 1.04 -0.05 0.28 -1.16 0.00 0.00 179.01 179.00 1it2 h VAL 68 N 0.79 1.32 -0.63 3.13 2.07 -1.69 -0.42 116.25 120.81 1it2 h VAL 68 Ca 0.10 -1.07 -0.01 0.00 0.82 0.00 0.00 66.70 66.55 1it2 h VAL 68 Cb 0.78 1.80 -0.03 0.00 -1.52 0.00 0.00 31.29 32.33 1it2 h VAL 68 CO 0.07 0.30 0.36 0.11 0.02 0.00 0.00 177.57 178.43 1it2 h LYS 69 N -0.13 0.87 -0.33 1.57 1.57 -1.21 -1.53 116.57 117.38 1it2 h LYS 69 Ca 0.02 -0.09 -0.06 0.00 -1.87 0.00 0.00 60.65 58.65 1it2 h LYS 69 Cb 0.50 -0.18 -0.01 0.00 0.08 0.00 0.00 32.23 32.62 1it2 h LYS 69 CO 0.02 0.65 -0.04 1.25 -0.57 0.00 0.00 179.45 180.75 1it2 h HIS 70 N 0.86 0.68 -0.63 -1.35 2.76 -0.98 -2.06 115.15 114.42 1it2 h HIS 70 Ca 0.22 -0.13 0.05 0.00 -2.20 0.00 0.00 60.37 58.31 1it2 h HIS 70 Cb 0.01 -0.17 -0.05 0.00 1.55 0.00 0.00 27.41 28.76 1it2 h HIS 70 CO -0.01 0.75 0.36 0.37 -1.30 0.00 0.00 177.93 178.10 1it2 h GLN 71 N 0.40 0.66 -0.35 5.26 5.75 -0.89 -1.36 115.11 124.59 1it2 h GLN 71 Ca 0.09 -0.04 0.02 0.00 -0.15 0.00 0.00 58.65 58.56 1it2 h GLN 71 Cb 0.51 -0.15 -0.02 0.00 1.07 0.00 0.00 27.48 28.89 1it2 h GLN 71 CO 0.02 0.44 0.20 0.00 -2.65 0.00 0.00 178.83 176.85 1it2 h ALA 72 N 1.31 0.44 0.00 3.38 0.00 -1.09 -2.62 119.26 120.68 1it2 h ALA 72 Ca 0.27 -0.00 -0.11 0.00 0.00 0.00 0.00 54.91 55.07 1it2 h ALA 72 Cb 0.12 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 17.80 1it2 h ALA 72 CO -0.15 -0.15 -0.52 -0.24 0.00 0.00 0.00 179.25 178.19 1it2 h VAL 73 N 0.42 1.25 -0.44 0.00 3.04 -1.04 -1.86 116.25 117.62 1it2 h VAL 73 Ca 0.14 -1.86 -0.09 0.00 -1.01 0.00 0.00 66.70 63.89 1it2 h VAL 73 Cb 0.01 2.04 -0.01 0.00 -2.01 0.00 0.00 31.29 31.31 1it2 h VAL 73 CO -0.07 0.51 -0.06 0.58 -1.01 0.00 0.00 177.57 177.52 1it2 h VAL 74 N 0.00 1.27 -0.12 1.51 2.07 -1.07 0.11 116.25 120.02 1it2 h VAL 74 Ca -0.01 -1.15 -0.02 0.00 0.82 0.00 0.00 66.70 66.34 1it2 h VAL 74 Cb 0.99 1.12 -0.00 0.00 -1.52 0.00 0.00 31.29 31.88 1it2 h VAL 74 CO 0.07 0.39 -0.01 0.40 0.02 0.00 0.00 177.57 178.44 1it2 h ILE 75 N 0.66 1.27 -0.49 4.57 2.04 -1.37 -2.64 117.51 121.55 1it2 h ILE 75 Ca 0.12 -0.87 0.04 0.00 1.00 0.00 0.00 64.86 65.14 1it2 h ILE 75 Cb 0.59 1.61 -0.04 0.00 -0.74 0.00 0.00 36.82 38.24 1it2 h ILE 75 CO 0.04 0.25 0.26 0.15 0.00 0.00 0.00 178.15 178.85 1it2 h PHE 76 N -0.07 0.48 -0.15 1.37 3.57 -1.23 -2.31 116.94 118.59 1it2 h PHE 76 Ca 0.03 0.02 -0.03 0.00 3.53 0.00 0.00 57.97 61.52 1it2 h PHE 76 Cb 0.39 -0.14 -0.01 0.00 2.79 0.00 0.00 35.95 38.98 1it2 h PHE 76 CO 0.04 0.25 -0.05 -0.91 -2.23 0.00 0.00 178.31 175.41 1it2 h ASN 77 N 0.51 0.20 -0.30 0.41 2.35 -0.73 0.24 115.58 118.28 1it2 h ASN 77 Ca 0.21 -0.03 -0.06 0.00 -0.55 0.00 0.00 56.30 55.87 1it2 h ASN 77 Cb 0.09 -0.05 -0.01 0.00 0.05 0.00 0.00 38.32 38.40 1it2 h ASN 77 CO -0.13 0.29 -0.07 0.50 -1.65 0.00 0.00 177.43 176.37 1it2 h LYS 78 N 0.21 0.57 -0.80 0.81 1.63 -1.05 0.06 116.57 118.00 1it2 h LYS 78 Ca 0.05 -0.22 -0.02 0.00 -0.85 0.00 0.00 60.65 59.61 1it2 h LYS 78 Cb 0.24 -0.03 -0.04 0.00 -0.60 0.00 0.00 32.23 31.80 1it2 h LYS 78 CO 0.01 0.76 0.42 0.28 -3.45 0.00 0.00 179.45 177.47 1it2 h VAL 79 N 0.34 1.24 -0.76 2.00 2.07 -0.97 -1.62 116.25 118.55 1it2 h VAL 79 Ca 0.08 -0.63 0.00 0.00 0.82 0.00 0.00 66.70 66.97 1it2 h VAL 79 Cb 0.55 0.19 -0.04 0.00 -1.52 0.00 0.00 31.29 30.47 1it2 h VAL 79 CO 0.03 0.28 0.49 -1.13 0.02 0.00 0.00 177.57 177.26 1it2 h ASN 80 N 1.12 0.89 -0.30 0.57 -0.73 -0.66 -0.91 115.58 115.57 1it2 h ASN 80 Ca 0.28 -0.04 0.02 0.00 1.87 0.00 0.00 56.30 58.43 1it2 h ASN 80 Cb 0.06 -0.22 -0.02 0.00 0.27 0.00 0.00 38.32 38.41 1it2 h ASN 80 CO -0.04 0.66 0.15 -0.33 -0.37 0.00 0.00 177.43 177.50 1it2 h GLU 81 N 1.04 0.31 -0.51 6.67 5.08 -0.37 -0.73 114.58 126.07 1it2 h GLU 81 Ca 0.28 -0.02 -0.02 0.00 -1.00 0.00 0.00 59.36 58.60 1it2 h GLU 81 Cb -0.09 -0.07 -0.02 0.00 0.50 0.00 0.00 28.75 29.07 1it2 h GLU 81 CO -0.06 0.21 0.25 0.82 -1.00 0.00 0.00 179.01 179.23 1it2 h ILE 82 N 0.32 1.19 -0.78 3.13 2.04 -0.92 -2.18 117.51 120.31 1it2 h ILE 82 Ca 0.12 -0.52 -0.01 0.00 1.00 0.00 0.00 64.86 65.45 1it2 h ILE 82 Cb 0.03 0.60 -0.04 0.00 -0.74 0.00 0.00 36.82 36.67 1it2 h ILE 82 CO -0.07 0.21 0.44 0.40 0.00 0.00 0.00 178.15 179.12 1it2 h ILE 83 N 0.68 1.23 0.00 -0.67 2.04 -0.93 -1.36 117.51 118.49 1it2 h ILE 83 Ca 0.18 -0.54 0.00 0.00 1.00 0.00 0.00 64.86 65.49 1it2 h ILE 83 Cb 0.10 0.16 0.00 0.00 -0.74 0.00 0.00 36.82 36.34 1it2 h ILE 83 CO -0.02 0.25 0.00 0.59 0.00 0.00 0.00 178.15 178.96 1it2 n ASN 84 N -4.36 0.47 -2.62 1.72 5.03 -0.30 -3.20 115.26 112.00 1it2 n ASN 84 Ca 0.08 0.64 -0.05 0.00 0.87 0.00 0.00 54.58 56.12 1it2 n ASN 84 Cb 0.09 -0.73 0.04 0.00 -1.02 0.00 0.00 39.78 38.16 1it2 n ASN 84 CO 0.00 0.00 0.00 -1.54 -1.83 0.00 0.00 177.26 173.89 1it2 n SER 85 N -2.05 2.30 0.17 6.41 3.41 -0.56 -4.86 113.62 118.44 1it2 n SER 85 Ca 0.02 -2.41 0.12 0.00 -0.26 0.00 0.00 58.87 56.33 1it2 n SER 85 Cb 0.16 -0.45 0.60 0.00 -0.26 0.00 0.00 64.21 64.26 1it2 n SER 85 CO 0.00 0.00 0.00 0.24 -0.16 0.00 0.00 175.04 175.12 1it2 h MET 86 N 2.47 0.00 0.00 4.33 2.86 -1.41 -0.75 114.93 122.44 1it2 h MET 86 Ca -0.03 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.61 1it2 h MET 86 Cb 1.34 0.00 0.00 0.00 0.06 0.00 0.00 31.60 33.00 1it2 h MET 86 CO 0.30 0.00 -0.31 -0.25 1.06 0.00 0.00 176.91 177.71 1it2 n ASP 87 N -2.30 0.37 -4.04 1.22 10.43 -1.26 -4.50 116.55 116.46 1it2 n ASP 87 Ca -0.01 0.10 -0.34 0.00 2.57 0.00 0.00 54.79 57.12 1it2 n ASP 87 Cb 0.08 -0.08 -0.09 0.00 1.84 0.00 0.00 41.12 42.87 1it2 n ASP 87 CO 0.00 0.00 0.00 0.21 -1.07 0.00 0.00 177.20 176.34 1it2 s ASN 88 N -3.23 5.50 0.23 -2.24 3.04 -0.29 -4.94 114.94 113.01 1it2 s ASN 88 Ca 0.11 -3.61 -0.06 0.00 0.04 0.00 0.00 52.86 49.35 1it2 s ASN 88 Cb 0.17 -1.82 0.35 0.00 -1.54 0.00 0.00 41.25 38.41 1it2 s ASN 88 CO 0.64 -0.18 1.80 1.56 -3.04 0.00 0.00 177.10 177.87 1it2 h GLN 89 N 6.01 0.69 -0.76 0.43 4.20 -1.79 -2.49 115.11 121.39 1it2 h GLN 89 Ca 0.12 -0.04 0.02 0.00 0.06 0.00 0.00 58.65 58.81 1it2 h GLN 89 Cb 0.82 -0.16 -0.04 0.00 0.30 0.00 0.00 27.48 28.40 1it2 h GLN 89 CO 0.79 0.46 0.50 0.93 -0.67 0.00 0.00 178.83 180.83 1it2 h GLU 90 N 0.71 0.96 -0.28 1.46 3.07 -1.95 -0.97 114.58 117.58 1it2 h GLU 90 Ca 0.36 -0.06 -0.01 0.00 -0.50 0.00 0.00 59.36 59.15 1it2 h GLU 90 Cb 0.33 -0.22 -0.01 0.00 -0.84 0.00 0.00 28.75 28.01 1it2 h GLU 90 CO -0.24 0.64 0.13 1.49 -1.40 0.00 0.00 179.01 179.63 1it2 h GLU 91 N 0.99 0.40 -0.45 2.33 4.22 -1.84 -1.30 114.58 118.93 1it2 h GLU 91 Ca 0.29 -0.06 0.02 0.00 0.08 0.00 0.00 59.36 59.69 1it2 h GLU 91 Cb -0.05 -0.07 -0.03 0.00 0.50 0.00 0.00 28.75 29.10 1it2 h GLU 91 CO -0.09 0.40 0.27 0.82 -2.18 0.00 0.00 179.01 178.23 1it2 h ILE 92 N 0.32 1.06 0.84 2.32 2.04 -1.12 -0.90 117.51 122.06 1it2 h ILE 92 Ca 0.10 -0.19 -0.04 0.00 1.00 0.00 0.00 64.86 65.73 1it2 h ILE 92 Cb 0.13 0.46 0.01 0.00 -0.74 0.00 0.00 36.82 36.68 1it2 h ILE 92 CO -0.01 0.10 -0.41 0.40 0.00 0.00 0.00 178.15 178.23 1it2 h ILE 93 N 0.55 0.17 -0.13 -0.67 1.08 -0.99 -1.30 117.51 116.22 1it2 h ILE 93 Ca 0.18 0.00 0.05 0.00 -0.39 0.00 0.00 64.86 64.69 1it2 h ILE 93 Cb -0.01 0.17 -0.06 0.00 -3.07 0.00 0.00 36.82 33.85 1it2 h ILE 93 CO -0.07 0.00 -0.33 0.50 -0.69 0.00 0.00 178.15 177.56 1it2 h LYS 94 N -1.13 -0.39 -0.03 2.37 3.64 -1.17 -0.30 116.57 119.56 1it2 h LYS 94 Ca -0.12 0.03 0.03 0.00 -1.27 0.00 0.00 60.65 59.32 1it2 h LYS 94 Cb 0.87 0.09 -0.03 0.00 -0.41 0.00 0.00 32.23 32.74 1it2 h LYS 94 CO 0.19 -0.26 -0.16 1.03 -2.27 0.00 0.00 179.45 177.98 1it2 h SER 95 N -0.40 -0.46 0.77 4.20 0.87 -1.17 -2.71 113.55 114.64 1it2 h SER 95 Ca 0.09 0.07 -0.09 0.00 -1.23 0.00 0.00 61.79 60.64 1it2 h SER 95 Cb 0.55 0.20 -0.01 0.00 -0.44 0.00 0.00 62.40 62.70 1it2 h SER 95 CO -0.35 -0.21 -0.41 -0.07 -0.53 0.00 0.00 176.83 175.26 1it2 h LEU 96 N -0.25 0.00 -0.54 2.23 3.38 -1.05 -2.49 115.31 116.59 1it2 h LEU 96 Ca 0.06 0.00 -0.15 0.00 0.09 0.00 0.00 57.88 57.88 1it2 h LEU 96 Cb 0.33 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.07 1it2 h LEU 96 CO -0.17 0.41 -0.47 0.11 0.09 0.00 0.00 178.44 178.40 1it2 h LYS 97 N 0.00 0.64 -0.38 1.13 1.57 -0.94 -0.28 116.57 118.31 1it2 h LYS 97 Ca -0.00 -0.36 -0.04 0.00 -1.87 0.00 0.00 60.65 58.38 1it2 h LYS 97 Cb 0.90 0.03 -0.02 0.00 0.08 0.00 0.00 32.23 33.22 1it2 h LYS 97 CO 0.05 0.97 0.10 0.22 -0.57 0.00 0.00 179.45 180.22 1it2 h ASP 98 N 0.51 0.58 -0.24 0.86 3.58 -1.35 -2.32 116.42 118.04 1it2 h ASP 98 Ca 0.03 -0.23 -0.07 0.00 0.42 0.00 0.00 57.03 57.18 1it2 h ASP 98 Cb 1.01 -0.15 -0.02 0.00 1.72 0.00 0.00 39.33 41.89 1it2 h ASP 98 CO 0.09 0.66 -0.06 0.25 -2.88 0.00 0.00 179.24 177.30 1it2 h LEU 99 N 0.47 0.57 -0.44 2.28 5.85 -1.29 -2.39 115.31 120.36 1it2 h LEU 99 Ca 0.12 -0.14 0.00 0.00 0.84 0.00 0.00 57.88 58.71 1it2 h LEU 99 Cb 0.30 -0.15 -0.02 0.00 0.37 0.00 0.00 40.66 41.16 1it2 h LEU 99 CO 0.00 0.68 0.28 -1.28 -0.34 0.00 0.00 178.44 177.78 1it2 h SER 100 N 0.55 0.51 -0.86 1.25 0.87 -0.72 -1.60 113.55 113.55 1it2 h SER 100 Ca 0.11 -0.03 -0.03 0.00 -1.23 0.00 0.00 61.79 60.61 1it2 h SER 100 Cb 0.45 -0.13 -0.04 0.00 -0.44 0.00 0.00 62.40 62.24 1it2 h SER 100 CO 0.02 0.39 0.42 -0.61 -0.53 0.00 0.00 176.83 176.53 1it2 h GLN 101 N 0.59 1.23 -0.58 2.24 5.75 -1.04 -2.14 115.11 121.17 1it2 h GLN 101 Ca 0.16 -0.18 -0.07 0.00 -0.15 0.00 0.00 58.65 58.42 1it2 h GLN 101 Cb -0.04 -0.23 -0.02 0.00 1.07 0.00 0.00 27.48 28.26 1it2 h GLN 101 CO -0.03 0.94 0.10 -0.22 -2.65 0.00 0.00 178.83 176.97 1it2 h LYS 102 N 1.23 0.95 -0.26 1.69 3.64 -0.98 -1.55 116.57 121.29 1it2 h LYS 102 Ca 0.30 -0.25 -0.07 0.00 -1.27 0.00 0.00 60.65 59.35 1it2 h LYS 102 Cb 0.10 -0.11 -0.01 0.00 -0.41 0.00 0.00 32.23 31.79 1it2 h LYS 102 CO -0.04 0.90 -0.16 0.45 -2.27 0.00 0.00 179.45 178.34 1it2 h HIS 103 N 0.85 0.49 0.35 1.91 3.86 -1.08 0.11 115.15 121.65 1it2 h HIS 103 Ca 0.18 -0.08 -0.02 0.00 -1.16 0.00 0.00 60.37 59.29 1it2 h HIS 103 Cb 0.40 -0.13 0.00 0.00 1.06 0.00 0.00 27.41 28.75 1it2 h HIS 103 CO 0.03 0.59 -0.17 -0.22 0.86 0.00 0.00 177.93 179.02 1it2 h LYS 104 N 0.41 -0.45 0.06 2.45 3.64 -1.09 0.19 116.57 121.78 1it2 h LYS 104 Ca 0.07 0.03 -0.31 0.00 -1.27 0.00 0.00 60.65 59.17 1it2 h LYS 104 Cb 0.52 0.10 -0.03 0.00 -0.41 0.00 0.00 32.23 32.41 1it2 h LYS 104 CO 0.03 -0.23 -1.75 1.79 -2.27 0.00 0.00 179.45 177.03 1it2 h THR 105 N -1.08 0.85 0.00 1.00 1.35 -1.36 -3.22 112.91 110.45 1it2 h THR 105 Ca -0.05 -2.63 -0.11 0.00 -0.55 0.00 0.00 66.41 63.08 1it2 h THR 105 Cb 0.44 2.51 -0.02 0.00 -1.73 0.00 0.00 68.15 69.35 1it2 h THR 105 CO 0.08 0.68 -0.90 0.52 -0.25 0.00 0.00 175.52 175.65 1it2 n VAL 106 N -3.25 1.47 0.45 6.82 0.31 -0.13 -4.43 118.33 119.56 1it2 n VAL 106 Ca -0.21 0.10 0.13 0.00 -0.01 0.00 0.00 64.34 64.34 1it2 n VAL 106 Cb 1.05 -2.23 0.29 0.00 -0.91 0.00 0.00 33.84 32.03 1it2 n VAL 106 CO 0.00 0.00 0.00 -0.26 -1.32 0.00 0.00 176.83 175.25 1it2 h PHE 107 N -1.00 0.00 -6.26 3.52 0.05 -0.94 -3.48 116.94 108.83 1it2 h PHE 107 Ca -0.17 0.00 -0.46 0.00 3.82 0.00 0.00 57.97 61.16 1it2 h PHE 107 Cb 0.89 0.00 -0.01 0.00 2.00 0.00 0.00 35.95 38.83 1it2 h PHE 107 CO -0.09 0.00 -0.82 1.63 -0.18 0.00 0.00 178.31 178.85 1it2 n LYS 108 N -2.60 -4.72 -3.56 1.51 5.02 0.18 -4.97 118.16 109.03 1it2 n LYS 108 Ca 0.05 0.56 -0.38 0.00 -2.02 0.00 0.00 58.31 56.52 1it2 n LYS 108 Cb 0.47 -5.15 -0.06 0.00 -0.02 0.00 0.00 35.03 30.28 1it2 n LYS 108 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1it2 s VAL 109 N -3.60 5.09 -0.17 -0.18 1.01 0.42 -5.01 120.40 117.97 1it2 s VAL 109 Ca 0.24 0.72 -0.29 0.00 0.00 0.00 0.00 61.98 62.64 1it2 s VAL 109 Cb -0.12 -3.67 -0.01 0.00 0.00 0.00 0.00 36.38 32.59 1it2 s VAL 109 CO 0.84 0.55 1.16 -0.62 0.00 0.00 0.00 175.10 177.04 1it2 s ASP 110 N -1.15 7.03 0.31 3.32 3.68 -1.26 -4.61 116.67 123.99 1it2 s ASP 110 Ca 0.24 1.59 0.18 0.00 2.13 0.00 0.00 52.55 56.69 1it2 s ASP 110 Cb -0.16 -2.54 1.00 0.00 -1.45 0.00 0.00 42.92 39.77 1it2 s ASP 110 CO 0.13 -0.69 1.53 -1.54 0.13 0.00 0.00 175.17 174.73 1it2 n SER 111 N 6.22 0.48 0.28 -0.34 3.41 -1.26 -2.15 113.62 120.26 1it2 n SER 111 Ca 0.13 0.69 0.13 0.00 -0.26 0.00 0.00 58.87 59.56 1it2 n SER 111 Cb 0.46 -0.73 0.81 0.00 -0.26 0.00 0.00 64.21 64.49 1it2 n SER 111 CO 0.00 0.00 0.00 -0.29 -0.16 0.00 0.00 175.04 174.59 1it2 h ILE 112 N 0.00 0.60 0.00 -1.33 6.09 -2.01 -3.02 117.51 117.84 1it2 h ILE 112 Ca 0.00 -0.24 -0.14 0.00 -1.37 0.00 0.00 64.86 63.11 1it2 h ILE 112 Cb 0.17 1.15 -0.02 0.00 0.47 0.00 0.00 36.82 38.59 1it2 h ILE 112 CO 0.00 0.05 -0.67 -0.50 -3.07 0.00 0.00 178.15 173.97 1it2 h TRP 113 N 0.00 0.00 -0.56 2.19 -0.00 -1.84 -3.36 115.95 112.37 1it2 h TRP 113 Ca -0.00 0.00 0.11 0.00 -0.00 0.00 0.00 58.89 59.00 1it2 h TRP 113 Cb 0.14 0.00 -0.11 0.00 -0.00 0.00 0.00 29.16 29.20 1it2 h TRP 113 CO 0.00 0.67 -0.14 0.74 -0.00 0.00 0.00 178.44 179.70 1it2 h PHE 114 N 0.00 -0.31 -0.40 0.49 0.05 -1.75 -0.97 116.94 114.05 1it2 h PHE 114 Ca -0.01 0.05 -0.05 0.00 3.82 0.00 0.00 57.97 61.78 1it2 h PHE 114 Cb 1.26 0.22 -0.02 0.00 2.00 0.00 0.00 35.95 39.41 1it2 h PHE 114 CO 0.00 -0.25 0.02 -0.22 -0.18 0.00 0.00 178.31 177.68 1it2 h LYS 115 N -0.00 0.63 -0.28 1.51 3.64 -1.79 -1.18 116.57 119.09 1it2 h LYS 115 Ca 0.27 -0.14 -0.07 0.00 -1.27 0.00 0.00 60.65 59.44 1it2 h LYS 115 Cb 0.41 -0.09 -0.01 0.00 -0.41 0.00 0.00 32.23 32.14 1it2 h LYS 115 CO -0.58 0.63 -0.11 0.93 -2.27 0.00 0.00 179.45 178.05 1it2 h GLU 116 N 0.60 0.57 -0.46 1.90 4.39 -1.39 -1.42 114.58 118.78 1it2 h GLU 116 Ca 0.13 -0.24 -0.09 0.00 0.34 0.00 0.00 59.36 59.50 1it2 h GLU 116 Cb 0.35 -0.02 -0.02 0.00 -0.10 0.00 0.00 28.75 28.96 1it2 h GLU 116 CO 0.01 0.80 -0.06 1.25 -1.16 0.00 0.00 179.01 179.85 1it2 h LEU 117 N 0.32 0.85 -1.21 1.33 6.46 -1.16 -3.03 115.31 118.87 1it2 h LEU 117 Ca 0.07 -0.34 0.03 0.00 -0.12 0.00 0.00 57.88 57.51 1it2 h LEU 117 Cb 0.62 -0.23 -0.05 0.00 -0.73 0.00 0.00 40.66 40.27 1it2 h LEU 117 CO 0.04 0.99 0.54 0.28 -0.62 0.00 0.00 178.44 179.67 1it2 h SER 118 N 0.69 0.89 -0.52 1.25 0.02 -1.12 -0.17 113.55 114.59 1it2 h SER 118 Ca 0.12 -0.01 -0.01 0.00 -0.84 0.00 0.00 61.79 61.05 1it2 h SER 118 Cb 0.59 -0.21 -0.02 0.00 0.14 0.00 0.00 62.40 62.90 1it2 h SER 118 CO 0.04 0.62 0.28 0.28 -1.14 0.00 0.00 176.83 176.91 1it2 h SER 119 N 1.04 0.66 0.21 3.07 0.02 -1.14 -0.27 113.55 117.14 1it2 h SER 119 Ca 0.32 -0.10 -0.11 0.00 -0.84 0.00 0.00 61.79 61.06 1it2 h SER 119 Cb 0.00 -0.17 -0.01 0.00 0.14 0.00 0.00 62.40 62.36 1it2 h SER 119 CO -0.09 0.56 -0.42 0.40 -1.14 0.00 0.00 176.83 176.14 1it2 h ILE 120 N 0.70 1.31 0.01 3.27 2.04 -1.31 -0.82 117.51 122.71 1it2 h ILE 120 Ca 0.18 -1.55 -0.00 0.00 1.00 0.00 0.00 64.86 64.49 1it2 h ILE 120 Cb 0.06 1.69 0.00 0.00 -0.74 0.00 0.00 36.82 37.83 1it2 h ILE 120 CO -0.03 0.47 -0.00 0.15 0.00 0.00 0.00 178.15 178.73 1it2 h PHE 121 N 0.22 -0.01 -0.21 1.37 3.04 -0.46 -0.85 116.94 120.04 1it2 h PHE 121 Ca 0.02 -0.00 -0.01 0.00 3.98 0.00 0.00 57.97 61.96 1it2 h PHE 121 Cb 0.84 0.00 -0.01 0.00 2.56 0.00 0.00 35.95 39.34 1it2 h PHE 121 CO 0.02 0.10 0.09 0.28 -2.02 0.00 0.00 178.31 176.78 1it2 h VAL 122 N -0.12 1.16 -0.37 1.41 2.07 -0.82 -2.82 116.25 116.76 1it2 h VAL 122 Ca -0.00 -0.47 -0.06 0.00 0.82 0.00 0.00 66.70 66.99 1it2 h VAL 122 Cb 0.12 1.09 -0.02 0.00 -1.52 0.00 0.00 31.29 30.96 1it2 h VAL 122 CO 0.00 0.16 -0.02 0.77 0.02 0.00 0.00 177.57 178.50 1it2 h SER 123 N 0.19 0.55 -0.61 0.57 4.64 -1.10 -0.59 113.55 117.20 1it2 h SER 123 Ca 0.07 -0.12 -0.03 0.00 -0.47 0.00 0.00 61.79 61.25 1it2 h SER 123 Cb 0.16 -0.15 -0.03 0.00 -0.31 0.00 0.00 62.40 62.08 1it2 h SER 123 CO -0.01 0.64 0.28 0.74 -0.87 0.00 0.00 176.83 177.61 1it2 h THR 124 N 0.55 1.22 -0.40 2.95 2.02 -1.01 -2.27 112.91 115.97 1it2 h THR 124 Ca 0.11 -0.64 0.00 0.00 0.77 0.00 0.00 66.41 66.66 1it2 h THR 124 Cb 0.39 0.51 0.00 0.00 -1.74 0.00 0.00 68.15 67.30 1it2 h THR 124 CO 0.02 0.26 0.00 2.30 0.37 0.00 0.00 175.52 178.46 1it2 n ILE 125 N -4.50 0.82 -4.09 3.11 -5.35 -1.08 -4.92 119.36 103.36 1it2 n ILE 125 Ca 0.04 -0.62 -0.31 0.00 -0.27 0.00 0.00 62.75 61.59 1it2 n ILE 125 Cb 0.14 0.11 -0.02 0.00 -1.74 0.00 0.00 39.64 38.12 1it2 n ILE 125 CO 0.00 0.00 0.00 0.47 -1.76 0.00 0.00 176.55 175.26 1it2 n ASP 126 N 0.64 -1.82 -4.87 7.28 8.00 -0.80 -4.93 116.55 120.05 1it2 n ASP 126 Ca 0.15 -1.01 -0.30 0.00 0.71 0.00 0.00 54.79 54.33 1it2 n ASP 126 Cb 0.47 -2.89 0.03 0.00 -0.02 0.00 0.00 41.12 38.71 1it2 n ASP 126 CO 0.00 0.00 0.00 -0.83 -0.39 0.00 0.00 177.20 175.98 1it2 s GLY 127 N -3.84 1.64 0.00 0.44 0.00 -0.30 -5.03 107.32 100.24 1it2 s GLY 127 Ca 0.37 -0.22 0.00 0.00 0.00 0.00 0.00 44.72 44.87 1it2 s GLY 127 CO 0.91 0.12 0.00 0.61 0.00 0.00 0.00 173.10 174.73 1it2 n GLY 128 N -2.81 4.21 0.35 0.20 0.00 -1.26 -4.81 105.19 101.08 1it2 n GLY 128 Ca 0.07 -1.93 0.10 0.00 0.00 0.00 0.00 46.02 44.26 1it2 n GLY 128 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1it2 h ALA 129 N 0.08 1.86 -0.54 4.61 0.00 -1.99 -2.13 119.26 121.15 1it2 h ALA 129 Ca 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 54.91 54.93 1it2 h ALA 129 Cb 0.00 -0.14 -0.04 0.00 0.00 0.00 0.00 17.79 17.61 1it2 h ALA 129 CO 0.00 0.00 0.31 0.93 0.00 0.00 0.00 179.25 180.49 1it2 h GLU 130 N 0.59 0.58 -0.02 0.00 3.07 -1.94 -0.64 114.58 116.23 1it2 h GLU 130 Ca 0.31 -0.03 -0.14 0.00 -0.50 0.00 0.00 59.36 59.00 1it2 h GLU 130 Cb 0.45 -0.13 -0.02 0.00 -0.84 0.00 0.00 28.75 28.21 1it2 h GLU 130 CO -0.10 0.38 -0.64 0.74 -1.40 0.00 0.00 179.01 177.99 1it2 h PHE 131 N 0.60 0.11 -0.37 4.33 -1.00 -1.77 -2.06 116.94 116.78 1it2 h PHE 131 Ca 0.23 -0.05 -0.09 0.00 2.81 0.00 0.00 57.97 60.87 1it2 h PHE 131 Cb 0.08 -0.02 -0.02 0.00 3.61 0.00 0.00 35.95 39.60 1it2 h PHE 131 CO -0.08 0.70 -0.13 0.93 -1.61 0.00 0.00 178.31 178.12 1it2 h GLU 132 N 0.06 0.67 -0.32 1.51 5.08 -0.86 0.44 114.58 121.17 1it2 h GLU 132 Ca -0.01 -0.22 -0.07 0.00 -1.00 0.00 0.00 59.36 58.06 1it2 h GLU 132 Cb 1.14 -0.06 -0.01 0.00 0.50 0.00 0.00 28.75 30.33 1it2 h GLU 132 CO 0.09 0.78 -0.07 -0.22 -1.00 0.00 0.00 179.01 178.58 1it2 h LYS 133 N 0.61 0.61 -0.33 2.33 3.64 -0.92 -0.64 116.57 121.86 1it2 h LYS 133 Ca 0.10 -0.23 0.03 0.00 -1.27 0.00 0.00 60.65 59.28 1it2 h LYS 133 Cb 0.58 -0.04 -0.03 0.00 -0.41 0.00 0.00 32.23 32.33 1it2 h LYS 133 CO 0.04 0.79 0.15 1.25 -2.27 0.00 0.00 179.45 179.41 1it2 h LEU 134 N 0.39 0.21 -1.27 5.20 5.85 -0.94 -1.91 115.31 122.84 1it2 h LEU 134 Ca 0.08 0.02 0.00 0.00 0.84 0.00 0.00 57.88 58.82 1it2 h LEU 134 Cb 0.57 -0.01 0.00 0.00 0.37 0.00 0.00 40.66 41.58 1it2 h LEU 134 CO 0.03 0.16 0.00 -0.26 -0.34 0.00 0.00 178.44 178.03 1it2 h PHE 135 N 0.31 0.00 -0.17 1.25 -1.00 -0.82 -1.82 116.94 114.69 1it2 h PHE 135 Ca 0.14 0.00 -0.10 0.00 2.81 0.00 0.00 57.97 60.82 1it2 h PHE 135 Cb 0.07 0.00 -0.00 0.00 3.61 0.00 0.00 35.95 39.63 1it2 h PHE 135 CO -0.11 0.00 -0.27 0.77 -1.61 0.00 0.00 178.31 177.09 1it2 h SER 136 N 0.00 0.53 -0.19 2.17 0.02 -0.37 0.38 113.55 116.09 1it2 h SER 136 Ca 0.00 -0.53 0.01 0.00 -0.84 0.00 0.00 61.79 60.43 1it2 h SER 136 Cb 0.57 -0.15 -0.02 0.00 0.14 0.00 0.00 62.40 62.95 1it2 h SER 136 CO 0.00 0.96 0.10 0.40 -1.14 0.00 0.00 176.83 177.14 1it2 h ILE 137 N 0.12 1.00 -0.33 3.27 2.04 -1.03 0.09 117.51 122.67 1it2 h ILE 137 Ca 0.01 -0.07 0.01 0.00 1.00 0.00 0.00 64.86 65.81 1it2 h ILE 137 Cb 0.85 0.77 -0.02 0.00 -0.74 0.00 0.00 36.82 37.68 1it2 h ILE 137 CO 0.06 0.04 0.21 0.40 0.00 0.00 0.00 178.15 178.86 1it2 h ILE 138 N 0.21 1.06 -0.45 -0.67 2.04 -1.26 -2.18 117.51 116.26 1it2 h ILE 138 Ca 0.08 -0.14 -0.13 0.00 1.00 0.00 0.00 64.86 65.66 1it2 h ILE 138 Cb 0.02 0.61 -0.01 0.00 -0.74 0.00 0.00 36.82 36.69 1it2 h ILE 138 CO -0.05 0.08 -0.24 0.00 0.00 0.00 0.00 178.15 177.93 1it2 h ILE 140 N 0.79 1.09 -0.29 0.00 2.04 -0.91 -0.71 117.51 119.52 1it2 h ILE 140 Ca 0.10 -0.20 -0.11 0.00 1.00 0.00 0.00 64.86 65.65 1it2 h ILE 140 Cb 0.82 0.46 -0.01 0.00 -0.74 0.00 0.00 36.82 37.36 1it2 h ILE 140 CO 0.07 0.10 -0.29 -0.07 0.00 0.00 0.00 178.15 177.97 1it2 h LEU 141 N 0.57 0.61 -1.15 1.44 3.38 -1.27 -1.57 115.31 117.33 1it2 h LEU 141 Ca 0.17 -0.23 -0.03 0.00 0.09 0.00 0.00 57.88 57.88 1it2 h LEU 141 Cb -0.04 -0.17 -0.00 0.00 0.09 0.00 0.00 40.66 40.54 1it2 h LEU 141 CO -0.05 0.87 -0.14 -0.07 0.09 0.00 0.00 178.44 179.13 1it2 h LEU 142 N 0.51 0.00 -0.37 1.67 3.38 -0.63 -2.78 115.31 117.09 1it2 h LEU 142 Ca 0.07 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.04 1it2 h LEU 142 Cb 0.76 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.51 1it2 h LEU 142 CO 0.06 0.14 -0.52 0.54 0.09 0.00 0.00 178.44 178.76 1it2 n ARG 143 N -3.28 0.52 -0.22 1.13 1.74 -0.31 -4.51 116.66 111.74 1it2 n ARG 143 Ca 0.01 -0.37 0.05 0.00 -0.77 0.00 0.00 57.85 56.77 1it2 n ARG 143 Cb 0.40 -1.49 0.30 0.00 -1.02 0.00 0.00 32.46 30.65 1it2 n ARG 143 CO 0.00 0.00 0.00 0.66 -1.52 0.00 0.00 177.63 176.77 1it2 h SER 144 N 0.89 0.77 1.18 0.55 4.64 -1.00 -2.36 113.55 118.23 1it2 h SER 144 Ca 0.00 -0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1it2 h SER 144 Cb 0.56 -0.17 0.00 0.00 -0.31 0.00 0.00 62.40 62.48 1it2 h SER 144 CO 0.00 0.51 0.00 0.00 -0.87 0.00 0.00 176.83 176.47 1it2 h ALA 145 N 1.57 1.00 -0.00 5.18 0.00 -1.79 -3.51 119.26 121.70 1it2 h ALA 145 Ca 0.33 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.24 1it2 h ALA 145 Cb 0.17 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.96 1it2 h ALA 145 CO -0.11 0.00 0.00 0.66 0.00 0.00 0.00 179.25 179.80