#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1it3 s ILE 2 N 0.00 4.55 0.17 0.52 1.01 -1.26 -4.78 121.20 121.41 1it3 s ILE 2 Ca 0.00 1.89 0.11 0.00 0.00 0.00 0.00 60.65 62.65 1it3 s ILE 2 Cb 0.00 -4.24 -0.04 0.00 0.01 0.00 0.00 42.46 38.19 1it3 s ILE 2 CO 0.00 0.36 -0.25 -0.63 0.00 0.00 0.00 174.94 174.42 1it3 s ILE 3 N -0.15 2.30 0.00 2.92 1.09 -1.26 -5.03 121.20 121.06 1it3 s ILE 3 Ca 0.43 -1.94 0.00 0.00 -1.10 0.00 0.00 60.65 58.04 1it3 s ILE 3 Cb -0.22 -2.07 0.00 0.00 -1.06 0.00 0.00 42.46 39.11 1it3 s ILE 3 CO 0.27 -0.06 0.51 -0.90 -0.10 0.00 0.00 174.94 174.67 1it3 n ASP 4 N 0.48 0.70 -3.93 3.58 3.85 -1.26 -4.31 116.55 115.66 1it3 n ASP 4 Ca -0.14 -1.25 -0.10 0.00 -0.71 0.00 0.00 54.79 52.58 1it3 n ASP 4 Cb 0.55 0.00 -0.11 0.00 -1.35 0.00 0.00 41.12 40.21 1it3 n ASP 4 CO 0.00 0.00 0.00 -1.10 -1.01 0.00 0.00 177.20 175.09 1it3 s GLN 5 N -0.25 0.30 0.00 0.11 -1.52 -1.26 -4.12 119.66 112.91 1it3 s GLN 5 Ca 0.00 -0.41 0.00 0.00 -1.95 0.00 0.00 55.36 53.00 1it3 s GLN 5 Cb 0.00 0.12 0.00 0.00 -0.22 0.00 0.00 33.01 32.91 1it3 s GLN 5 CO 0.00 -0.06 0.00 0.41 -0.25 0.00 0.00 175.29 175.39 1it3 n GLY 6 N 1.86 -0.94 3.69 3.09 0.00 -1.26 -5.01 105.19 106.63 1it3 n GLY 6 Ca -0.21 -2.15 -0.44 0.00 0.00 0.00 0.00 46.02 43.22 1it3 n GLY 6 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 1it3 n PRO 7 N 0.00 2.54 -1.78 1.61 -0.02 -1.26 -4.91 135.00 131.18 1it3 n PRO 7 Ca 0.00 0.92 -0.42 0.00 -2.02 0.00 0.00 63.50 61.98 1it3 n PRO 7 Cb 0.00 -2.75 -0.03 0.00 -0.02 0.00 0.00 33.50 30.70 1it3 n PRO 7 CO 0.00 0.00 0.00 -1.17 1.98 0.00 0.00 175.50 176.31 1it3 s LEU 8 N 1.58 4.39 0.79 2.45 2.96 -1.26 -4.98 118.68 124.61 1it3 s LEU 8 Ca 0.79 2.66 -0.11 0.00 -0.22 0.00 0.00 54.13 57.24 1it3 s LEU 8 Cb -0.57 -3.56 0.06 0.00 0.50 0.00 0.00 46.19 42.63 1it3 s LEU 8 CO 0.36 -0.97 1.09 -2.84 -1.32 0.00 0.00 176.35 172.67 1it3 s PRO 9 N 2.92 2.15 -0.11 0.98 0.02 -1.26 -5.05 135.00 134.65 1it3 s PRO 9 Ca 0.79 1.02 0.00 0.00 0.02 0.00 0.00 61.00 62.84 1it3 s PRO 9 Cb -0.43 -1.90 -0.02 0.00 0.02 0.00 0.00 34.50 32.17 1it3 s PRO 9 CO 0.35 -1.67 -0.12 0.95 -0.33 0.00 0.00 177.00 176.18 1it3 s THR 10 N -2.95 3.18 -0.29 0.99 -4.23 -1.26 -4.93 115.64 106.14 1it3 s THR 10 Ca 0.61 -0.63 -0.29 0.00 -1.18 0.00 0.00 61.69 60.20 1it3 s THR 10 Cb -0.17 -2.32 0.01 0.00 1.34 0.00 0.00 72.50 71.36 1it3 s THR 10 CO 0.56 0.54 1.16 -0.76 -0.54 0.00 0.00 174.62 175.58 1it3 s LEU 11 N 0.04 3.96 0.86 4.79 1.02 -1.26 -5.01 118.68 123.07 1it3 s LEU 11 Ca -0.04 1.19 -0.11 0.00 0.02 0.00 0.00 54.13 55.19 1it3 s LEU 11 Cb -0.14 -3.54 0.11 0.00 0.02 0.00 0.00 46.19 42.63 1it3 s LEU 11 CO 0.04 -0.91 1.09 -0.89 0.02 0.00 0.00 176.35 175.71 1it3 s THR 12 N 3.80 2.85 0.36 5.49 2.01 -1.26 -4.84 115.64 124.05 1it3 s THR 12 Ca 0.49 0.27 0.11 0.00 0.31 0.00 0.00 61.69 62.88 1it3 s THR 12 Cb -0.15 -2.75 0.09 0.00 0.01 0.00 0.00 72.50 69.70 1it3 s THR 12 CO 0.17 -0.36 1.81 0.44 -0.69 0.00 0.00 174.62 175.99 1it3 h ASP 13 N -1.43 0.08 -0.12 3.53 3.45 -1.99 -1.53 116.42 118.41 1it3 h ASP 13 Ca -0.48 -0.03 -0.04 0.00 0.43 0.00 0.00 57.03 56.91 1it3 h ASP 13 Cb 1.27 -0.02 -0.00 0.00 -0.56 0.00 0.00 39.33 40.01 1it3 h ASP 13 CO 0.53 0.43 -0.09 1.23 -1.57 0.00 0.00 179.24 179.78 1it3 h GLY 14 N 1.10 0.29 0.94 2.75 0.00 -1.99 -1.42 103.07 104.75 1it3 h GLY 14 Ca 0.01 -0.29 0.01 0.00 0.00 0.00 0.00 47.33 47.06 1it3 h GLY 14 CO 0.05 0.26 0.27 -0.55 0.00 0.00 0.00 176.54 176.57 1it3 h ASP 15 N -0.11 0.45 -0.82 0.19 3.32 -1.86 -0.31 116.42 117.28 1it3 h ASP 15 Ca 0.02 -0.00 -0.02 0.00 0.02 0.00 0.00 57.03 57.05 1it3 h ASP 15 Cb 0.59 -0.10 -0.04 0.00 0.22 0.00 0.00 39.33 40.00 1it3 h ASP 15 CO 0.02 0.32 0.44 0.11 -1.72 0.00 0.00 179.24 178.41 1it3 h LYS 16 N 0.54 1.15 0.07 3.56 1.57 -1.28 -0.81 116.57 121.38 1it3 h LYS 16 Ca 0.17 -0.14 -0.00 0.00 -1.87 0.00 0.00 60.65 58.81 1it3 h LYS 16 Cb -0.02 -0.22 0.00 0.00 0.08 0.00 0.00 32.23 32.07 1it3 h LYS 16 CO -0.06 0.85 -0.03 -0.22 -0.57 0.00 0.00 179.45 179.42 1it3 h LYS 17 N 1.16 -0.09 -0.24 3.15 3.64 -0.74 -2.03 116.57 121.42 1it3 h LYS 17 Ca 0.29 0.01 0.02 0.00 -1.27 0.00 0.00 60.65 59.70 1it3 h LYS 17 Cb 0.04 0.02 -0.02 0.00 -0.41 0.00 0.00 32.23 31.86 1it3 h LYS 17 CO -0.04 0.12 0.09 0.00 -2.27 0.00 0.00 179.45 177.35 1it3 h ALA 18 N 0.62 0.27 -0.76 5.00 0.00 -0.86 -2.68 119.26 120.85 1it3 h ALA 18 Ca -0.01 0.02 0.07 0.00 0.00 0.00 0.00 54.91 54.99 1it3 h ALA 18 Cb 0.25 -0.00 -0.06 0.00 0.00 0.00 0.00 17.79 17.98 1it3 h ALA 18 CO 0.02 -0.32 0.44 0.82 0.00 0.00 0.00 179.25 180.21 1it3 h ILE 19 N 0.21 0.99 0.00 0.00 2.04 -1.12 -1.35 117.51 118.28 1it3 h ILE 19 Ca 0.10 -0.28 0.00 0.00 1.00 0.00 0.00 64.86 65.69 1it3 h ILE 19 Cb 0.06 0.11 0.00 0.00 -0.74 0.00 0.00 36.82 36.25 1it3 h ILE 19 CO -0.10 0.15 0.00 0.59 0.00 0.00 0.00 178.15 178.79 1it3 n ASN 20 N -4.72 0.00 -0.07 1.72 5.03 -0.77 -1.43 115.26 115.02 1it3 n ASN 20 Ca 0.11 -0.64 -0.21 0.00 0.87 0.00 0.00 54.58 54.70 1it3 n ASN 20 Cb 0.19 -0.02 -0.13 0.00 -1.02 0.00 0.00 39.78 38.81 1it3 n ASN 20 CO 0.00 0.00 0.00 0.29 -1.83 0.00 0.00 177.26 175.72 1it3 n LYS 21 N -1.02 0.68 0.12 3.52 4.01 -0.52 -4.52 118.16 120.43 1it3 n LYS 21 Ca 0.16 0.26 -0.24 0.00 -0.51 0.00 0.00 58.31 57.98 1it3 n LYS 21 Cb 0.08 -1.62 -0.15 0.00 -0.51 0.00 0.00 35.03 32.83 1it3 n LYS 21 CO 0.00 0.00 0.00 0.82 -1.11 0.00 0.00 177.40 177.11 1it3 h ILE 22 N -0.21 1.32 -0.63 -0.18 2.04 -1.36 -3.40 117.51 115.08 1it3 h ILE 22 Ca -0.50 -2.61 0.11 0.00 1.00 0.00 0.00 64.86 62.86 1it3 h ILE 22 Cb 1.85 2.99 -0.12 0.00 -0.74 0.00 0.00 36.82 40.80 1it3 h ILE 22 CO -0.07 0.78 -0.31 -0.25 0.00 0.00 0.00 178.15 178.30 1it3 h TRP 23 N 0.10 -0.83 -0.89 1.37 -0.00 -1.48 -2.73 115.95 111.49 1it3 h TRP 23 Ca -0.23 0.07 0.09 0.00 -0.00 0.00 0.00 58.89 58.82 1it3 h TRP 23 Cb 2.03 0.46 -0.07 0.00 -0.00 0.00 0.00 29.16 31.58 1it3 h TRP 23 CO 0.14 -0.37 0.55 -1.35 -0.00 0.00 0.00 178.44 177.40 1it3 h PRO 24 N -0.12 0.91 -0.90 2.65 0.11 -1.81 -0.13 132.00 132.71 1it3 h PRO 24 Ca 0.26 -0.05 0.08 0.00 0.11 0.00 0.00 66.00 66.40 1it3 h PRO 24 Cb 0.55 -0.21 -0.06 0.00 0.11 0.00 0.00 31.00 31.39 1it3 h PRO 24 CO -0.70 0.60 0.58 0.87 -0.21 0.00 0.00 178.00 179.14 1it3 h LYS 25 N 0.94 0.91 0.21 1.05 1.79 -1.74 -0.60 116.57 119.12 1it3 h LYS 25 Ca 0.42 -0.05 -0.01 0.00 -2.18 0.00 0.00 60.65 58.82 1it3 h LYS 25 Cb 0.30 -0.21 0.00 0.00 -1.58 0.00 0.00 32.23 30.75 1it3 h LYS 25 CO -0.22 0.60 -0.10 0.82 -1.08 0.00 0.00 179.45 179.48 1it3 h ILE 26 N 0.94 0.87 0.00 1.86 1.08 -0.99 -3.09 117.51 118.18 1it3 h ILE 26 Ca 0.40 -0.78 0.00 0.00 -0.39 0.00 0.00 64.86 64.10 1it3 h ILE 26 Cb 0.33 1.31 0.00 0.00 -3.07 0.00 0.00 36.82 35.39 1it3 h ILE 26 CO -0.17 0.17 0.00 0.00 -0.69 0.00 0.00 178.15 177.46 1it3 n TYR 27 N -5.04 0.00 0.41 1.37 0.18 -0.60 -1.91 117.16 111.57 1it3 n TYR 27 Ca -0.09 0.00 0.13 0.00 1.88 0.00 0.00 57.90 59.82 1it3 n TYR 27 Cb 0.25 -0.08 0.50 0.00 -0.38 0.00 0.00 39.34 39.63 1it3 n TYR 27 CO 0.00 0.00 0.00 -0.22 -2.08 0.00 0.00 176.86 174.56 1it3 h LYS 28 N 0.00 0.00 -0.22 -3.48 3.64 -1.02 -3.12 116.57 112.37 1it3 h LYS 28 Ca 0.00 0.00 -0.20 0.00 -1.27 0.00 0.00 60.65 59.18 1it3 h LYS 28 Cb 0.05 0.00 -0.34 0.00 -0.41 0.00 0.00 32.23 31.54 1it3 h LYS 28 CO 0.00 0.00 -0.90 0.39 -2.27 0.00 0.00 179.45 176.67 1it3 n GLU 29 N -2.44 1.08 0.32 1.90 1.02 -0.80 -4.95 120.64 116.77 1it3 n GLU 29 Ca 0.02 -2.55 0.10 0.00 -0.02 0.00 0.00 57.16 54.71 1it3 n GLU 29 Cb 0.29 -0.70 0.51 0.00 -0.02 0.00 0.00 31.44 31.52 1it3 n GLU 29 CO 0.00 0.00 0.00 0.10 1.18 0.00 0.00 177.13 178.41 1it3 h TYR 30 N 1.72 0.00 0.04 -0.32 -0.00 -1.42 -0.38 116.97 116.62 1it3 h TYR 30 Ca -0.25 0.00 -0.07 0.00 0.00 0.00 0.00 58.73 58.41 1it3 h TYR 30 Cb 1.45 0.00 0.01 0.00 0.00 0.00 0.00 36.73 38.19 1it3 h TYR 30 CO 0.27 0.00 -0.30 0.93 -0.00 0.00 0.00 178.16 179.06 1it3 h GLU 31 N 0.00 0.13 0.00 0.10 5.08 -1.89 -0.58 114.58 117.43 1it3 h GLU 31 Ca 0.01 -0.19 0.00 0.00 -1.00 0.00 0.00 59.36 58.18 1it3 h GLU 31 Cb 1.21 0.07 0.00 0.00 0.50 0.00 0.00 28.75 30.53 1it3 h GLU 31 CO -0.00 1.04 0.00 0.37 -1.00 0.00 0.00 179.01 179.42 1it3 h GLN 32 N -0.67 0.00 0.00 2.33 4.15 -1.51 -2.81 115.11 116.60 1it3 h GLN 32 Ca -0.05 0.00 -0.08 0.00 0.77 0.00 0.00 58.65 59.29 1it3 h GLN 32 Cb 1.17 0.00 -0.01 0.00 0.21 0.00 0.00 27.48 28.85 1it3 h GLN 32 CO 0.06 0.00 -0.59 1.88 -1.93 0.00 0.00 178.83 178.24 1it3 h TYR 33 N 0.00 0.00 -0.79 3.99 -1.99 -1.37 -3.21 116.97 113.60 1it3 h TYR 33 Ca 0.00 0.00 0.18 0.00 2.00 0.00 0.00 58.73 60.91 1it3 h TYR 33 Cb 0.76 0.00 -0.05 0.00 2.00 0.00 0.00 36.73 39.44 1it3 h TYR 33 CO 0.00 0.75 0.54 1.03 -0.00 0.00 0.00 178.16 180.48 1it3 h SER 34 N -1.00 0.29 0.07 3.88 0.87 -1.17 -2.11 113.55 114.38 1it3 h SER 34 Ca -0.13 0.02 -0.00 0.00 -1.23 0.00 0.00 61.79 60.45 1it3 h SER 34 Cb 0.82 -0.03 0.00 0.00 -0.44 0.00 0.00 62.40 62.75 1it3 h SER 34 CO -0.08 0.13 -0.03 0.25 -0.53 0.00 0.00 176.83 176.57 1it3 h LEU 35 N 0.30 -0.08 -1.38 2.23 6.46 -1.64 -2.97 115.31 118.23 1it3 h LEU 35 Ca 0.39 -0.50 0.01 0.00 -0.12 0.00 0.00 57.88 57.66 1it3 h LEU 35 Cb 1.09 0.02 -0.03 0.00 -0.73 0.00 0.00 40.66 41.01 1it3 h LEU 35 CO -0.11 0.50 0.42 0.78 -0.62 0.00 0.00 178.44 179.41 1it3 h ASN 36 N -0.69 0.72 0.33 1.25 2.35 -1.48 0.52 115.58 118.59 1it3 h ASN 36 Ca -0.01 -0.02 -0.02 0.00 -0.55 0.00 0.00 56.30 55.71 1it3 h ASN 36 Cb 0.57 -0.18 0.00 0.00 0.05 0.00 0.00 38.32 38.77 1it3 h ASN 36 CO 0.02 0.52 -0.16 0.40 -1.65 0.00 0.00 177.43 176.55 1it3 h ILE 37 N 0.85 0.69 -0.48 2.81 2.04 -1.46 -0.83 117.51 121.13 1it3 h ILE 37 Ca 0.24 -0.19 -0.08 0.00 1.00 0.00 0.00 64.86 65.83 1it3 h ILE 37 Cb -0.07 0.80 -0.02 0.00 -0.74 0.00 0.00 36.82 36.78 1it3 h ILE 37 CO -0.05 0.04 -0.01 0.25 0.00 0.00 0.00 178.15 178.38 1it3 h LEU 38 N -0.55 0.78 -0.68 1.44 5.85 -1.32 -2.44 115.31 118.39 1it3 h LEU 38 Ca -0.05 -0.19 -0.11 0.00 0.84 0.00 0.00 57.88 58.37 1it3 h LEU 38 Cb 0.41 -0.21 -0.01 0.00 0.37 0.00 0.00 40.66 41.22 1it3 h LEU 38 CO 0.07 0.85 -0.21 -0.07 -0.34 0.00 0.00 178.44 178.75 1it3 h LEU 39 N 0.75 0.81 -0.74 2.25 3.38 -0.81 -2.22 115.31 118.74 1it3 h LEU 39 Ca 0.14 -0.29 -0.07 0.00 0.09 0.00 0.00 57.88 57.75 1it3 h LEU 39 Cb 0.47 -0.22 -0.01 0.00 0.09 0.00 0.00 40.66 40.99 1it3 h LEU 39 CO 0.02 1.00 -0.36 -0.09 0.09 0.00 0.00 178.44 179.11 1it3 h ARG 40 N 0.70 0.00 -0.08 1.13 2.43 -1.04 -2.13 114.38 115.39 1it3 h ARG 40 Ca 0.10 0.00 -0.09 0.00 -0.81 0.00 0.00 59.98 59.18 1it3 h ARG 40 Cb 0.72 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.28 1it3 h ARG 40 CO 0.06 0.36 -0.28 0.35 -1.51 0.00 0.00 179.97 178.94 1it3 h PHE 41 N 0.00 0.44 -0.05 2.20 3.57 -1.16 -2.29 116.94 119.66 1it3 h PHE 41 Ca -0.00 -0.18 -0.11 0.00 3.53 0.00 0.00 57.97 61.21 1it3 h PHE 41 Cb 0.98 -0.07 -0.01 0.00 2.79 0.00 0.00 35.95 39.63 1it3 h PHE 41 CO 0.00 0.90 -0.48 -0.07 -2.23 0.00 0.00 178.31 176.43 1it3 h LEU 42 N -0.14 0.12 -0.11 0.59 3.38 -1.38 0.26 115.31 118.03 1it3 h LEU 42 Ca -0.01 -0.06 -0.23 0.00 0.09 0.00 0.00 57.88 57.67 1it3 h LEU 42 Cb 0.91 -0.03 0.01 0.00 0.09 0.00 0.00 40.66 41.64 1it3 h LEU 42 CO 0.06 0.58 -0.84 0.50 0.09 0.00 0.00 178.44 178.83 1it3 h LYS 43 N 0.09 0.76 0.00 1.13 3.64 -1.44 -2.29 116.57 118.47 1it3 h LYS 43 Ca 0.00 -0.67 0.00 0.00 -1.27 0.00 0.00 60.65 58.71 1it3 h LYS 43 Cb 0.88 0.16 0.00 0.00 -0.41 0.00 0.00 32.23 32.86 1it3 h LYS 43 CO 0.07 1.27 -0.69 0.00 -2.27 0.00 0.00 179.45 177.83 1it3 n PHE 45 N -2.47 0.57 0.27 0.00 3.01 0.89 -4.97 117.46 114.76 1it3 n PHE 45 Ca 0.02 -3.70 0.10 0.00 1.01 0.00 0.00 57.45 54.88 1it3 n PHE 45 Cb 0.50 -0.40 0.73 0.00 -0.01 0.00 0.00 39.48 40.29 1it3 n PHE 45 CO 0.00 0.00 0.00 -1.35 1.01 0.00 0.00 176.76 176.42 1it3 h PRO 46 N 3.99 0.00 0.00 -1.08 0.11 -1.60 -2.05 132.00 131.37 1it3 h PRO 46 Ca 0.10 0.00 -0.01 0.00 0.11 0.00 0.00 66.00 66.20 1it3 h PRO 46 Cb 0.83 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 31.94 1it3 h PRO 46 CO 0.55 0.00 -0.04 1.96 -0.21 0.00 0.00 178.00 180.26 1it3 h GLN 47 N 0.00 0.00 0.00 1.05 1.08 -1.93 -1.92 115.11 113.39 1it3 h GLN 47 Ca -0.00 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.20 1it3 h GLN 47 Cb 0.01 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.44 1it3 h GLN 47 CO 0.00 0.04 0.00 0.00 -0.95 0.00 0.00 178.83 177.92 1it3 h ALA 48 N 1.96 1.00 0.00 3.87 0.00 -1.72 -3.16 119.26 121.20 1it3 h ALA 48 Ca -0.00 0.00 -0.02 0.00 0.00 0.00 0.00 54.91 54.89 1it3 h ALA 48 Cb 0.38 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.16 1it3 h ALA 48 CO 0.01 0.00 -0.08 0.37 0.00 0.00 0.00 179.25 179.55 1it3 h GLN 49 N 0.00 0.00 0.00 0.00 4.15 -1.48 -1.83 115.11 115.94 1it3 h GLN 49 Ca 0.00 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.42 1it3 h GLN 49 Cb 0.68 0.00 0.00 0.00 0.21 0.00 0.00 27.48 28.37 1it3 h GLN 49 CO 0.00 0.08 0.00 0.00 -1.93 0.00 0.00 178.83 176.98 1it3 n ALA 50 N -2.32 2.06 0.98 3.38 0.00 -1.20 -2.91 120.51 120.50 1it3 n ALA 50 Ca -0.02 -0.08 0.13 0.00 0.00 0.00 0.00 53.44 53.46 1it3 n ALA 50 Cb 0.18 -1.36 0.46 0.00 0.00 0.00 0.00 19.45 18.73 1it3 n ALA 50 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 1it3 n SER 51 N -1.45 0.22 -3.96 0.00 7.64 -0.69 -4.42 113.62 110.97 1it3 n SER 51 Ca 0.07 0.21 -0.36 0.00 1.01 0.00 0.00 58.87 59.79 1it3 n SER 51 Cb 0.24 -0.21 -0.05 0.00 -1.01 0.00 0.00 64.21 63.19 1it3 n SER 51 CO 0.00 0.00 0.00 0.49 -3.01 0.00 0.00 175.04 172.52 1it3 n PHE 52 N -1.53 3.77 -0.52 1.43 3.01 -1.15 -4.89 117.46 117.59 1it3 n PHE 52 Ca 0.06 -3.85 0.42 0.00 1.01 0.00 0.00 57.45 55.10 1it3 n PHE 52 Cb 0.34 -1.06 0.72 0.00 -0.01 0.00 0.00 39.48 39.47 1it3 n PHE 52 CO 0.00 0.00 0.00 -1.00 1.01 0.00 0.00 176.76 176.77 1it3 h PRO 53 N 5.53 0.05 0.00 -1.08 0.13 -1.84 0.85 132.00 135.64 1it3 h PRO 53 Ca 0.18 -0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.30 1it3 h PRO 53 Cb 0.74 -0.01 0.00 0.00 0.13 0.00 0.00 31.00 31.86 1it3 h PRO 53 CO 0.95 0.03 0.29 1.63 -0.23 0.00 0.00 178.00 180.67 1it3 n LYS 54 N -4.38 0.08 -3.63 0.86 4.76 -1.26 -4.56 118.16 110.03 1it3 n LYS 54 Ca 0.38 0.54 -0.08 0.00 -2.87 0.00 0.00 58.31 56.27 1it3 n LYS 54 Cb 1.60 -2.04 -0.07 0.00 -1.84 0.00 0.00 35.03 32.68 1it3 n LYS 54 CO 0.00 0.00 0.00 -0.59 -1.37 0.00 0.00 177.40 175.44 1it3 s PHE 55 N -3.23 -0.39 -0.40 2.13 -0.12 0.29 -4.97 117.98 111.30 1it3 s PHE 55 Ca -0.01 0.89 0.05 0.00 -0.05 0.00 0.00 56.93 57.81 1it3 s PHE 55 Cb 0.03 0.40 0.32 0.00 -0.63 0.00 0.00 43.02 43.14 1it3 s PHE 55 CO 0.10 -0.22 1.24 0.43 -0.05 0.00 0.00 175.22 176.73 1it3 n SER 56 N 1.81 -1.83 -3.62 1.98 7.64 -1.26 -4.59 113.62 113.74 1it3 n SER 56 Ca -0.11 -2.80 -0.12 0.00 1.01 0.00 0.00 58.87 56.84 1it3 n SER 56 Cb 0.56 1.54 0.02 0.00 -1.01 0.00 0.00 64.21 65.33 1it3 n SER 56 CO 0.00 0.00 0.00 0.35 -3.01 0.00 0.00 175.04 172.38 1it3 n THR 57 N 0.51 0.00 -2.45 0.44 -2.24 -1.26 -5.06 114.28 104.21 1it3 n THR 57 Ca 0.01 -1.14 -0.43 0.00 -2.27 0.00 0.00 64.05 60.23 1it3 n THR 57 Cb 0.72 -0.53 -0.02 0.00 -2.10 0.00 0.00 70.33 68.40 1it3 n THR 57 CO 0.00 0.00 0.00 -1.59 -0.57 0.00 0.00 175.07 172.91 1it3 s LYS 58 N -3.39 4.28 0.00 -0.78 -2.85 -1.26 -4.88 119.74 110.86 1it3 s LYS 58 Ca 0.27 1.64 0.00 0.00 -1.00 0.00 0.00 55.97 56.89 1it3 s LYS 58 Cb -0.02 -3.68 0.00 0.00 -2.06 0.00 0.00 37.83 32.07 1it3 s LYS 58 CO 0.17 -0.60 0.43 1.63 0.10 0.00 0.00 175.35 177.08 1it3 n LYS 59 N 6.07 0.00 0.25 1.78 5.02 -1.26 -1.83 118.16 128.19 1it3 n LYS 59 Ca 0.13 0.08 0.16 0.00 -2.02 0.00 0.00 58.31 56.65 1it3 n LYS 59 Cb 0.45 -1.72 0.53 0.00 -0.02 0.00 0.00 35.03 34.27 1it3 n LYS 59 CO 0.00 0.00 0.00 0.77 -0.52 0.00 0.00 177.40 177.65 1it3 h SER 60 N 0.00 0.00 0.00 4.39 0.02 -2.06 -3.08 113.55 112.81 1it3 h SER 60 Ca 0.00 0.00 -0.00 0.00 -0.84 0.00 0.00 61.79 60.95 1it3 h SER 60 Cb 0.43 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 62.97 1it3 h SER 60 CO 0.00 0.00 -0.15 -0.46 -1.14 0.00 0.00 176.83 175.08 1it3 n ASN 61 N -3.05 2.05 0.00 3.07 6.94 -0.76 -4.79 115.26 118.72 1it3 n ASN 61 Ca 0.02 -3.16 0.11 0.00 -0.02 0.00 0.00 54.58 51.53 1it3 n ASN 61 Cb 0.37 -0.43 0.53 0.00 -2.36 0.00 0.00 39.78 37.89 1it3 n ASN 61 CO 0.00 0.00 0.00 0.18 -1.03 0.00 0.00 177.26 176.41 1it3 n LEU 62 N -1.25 0.00 -0.18 -4.53 4.32 -1.17 -2.05 117.00 112.14 1it3 n LEU 62 Ca 0.15 0.40 0.10 0.00 -0.02 0.00 0.00 56.01 56.65 1it3 n LEU 62 Cb 0.66 -0.40 -0.07 0.00 -1.62 0.00 0.00 43.42 41.99 1it3 n LEU 62 CO -0.00 -0.09 0.08 -1.84 -1.22 0.00 0.00 177.39 174.32 1it3 n GLU 63 N -1.40 0.62 -0.01 3.23 0.00 -1.26 -4.15 120.64 117.67 1it3 n GLU 63 Ca 0.08 -0.37 0.08 0.00 0.00 0.00 0.00 57.16 56.95 1it3 n GLU 63 Cb 0.23 -1.46 -0.12 0.00 0.00 0.00 0.00 31.44 30.09 1it3 n GLU 63 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.13 178.17 1it3 n GLN 64 N -0.93 0.51 -1.53 3.44 6.02 -1.14 -4.93 117.38 118.82 1it3 n GLN 64 Ca 0.06 -0.14 -0.54 0.00 -0.01 0.00 0.00 57.00 56.37 1it3 n GLN 64 Cb 0.37 -1.36 -0.07 0.00 1.02 0.00 0.00 30.24 30.20 1it3 n GLN 64 CO 0.00 0.00 0.00 -3.47 -1.01 0.00 0.00 177.06 172.58 1it3 n ASP 65 N -2.01 2.17 -0.05 1.08 -0.08 -0.87 -4.79 116.55 111.99 1it3 n ASP 65 Ca -0.03 0.70 -0.00 0.00 -1.51 0.00 0.00 54.79 53.95 1it3 n ASP 65 Cb 0.40 -1.19 0.28 0.00 2.34 0.00 0.00 41.12 42.94 1it3 n ASP 65 CO 0.00 0.00 0.00 1.55 0.12 0.00 0.00 177.20 178.87 1it3 h PRO 66 N 10.10 0.64 0.00 -0.67 0.13 -1.92 -1.79 132.00 138.50 1it3 h PRO 66 Ca -0.33 -0.12 -0.08 0.00 -0.87 0.00 0.00 66.00 64.60 1it3 h PRO 66 Cb 1.33 -0.10 -0.01 0.00 0.13 0.00 0.00 31.00 32.34 1it3 h PRO 66 CO 1.00 0.59 -0.38 0.93 -0.23 0.00 0.00 178.00 179.91 1it3 h GLU 67 N 0.63 0.00 -0.31 0.86 4.39 -1.93 -0.89 114.58 117.33 1it3 h GLU 67 Ca 0.14 0.00 -0.06 0.00 0.34 0.00 0.00 59.36 59.78 1it3 h GLU 67 Cb 0.25 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 28.89 1it3 h GLU 67 CO -0.00 0.38 -0.05 0.28 -1.16 0.00 0.00 179.01 178.46 1it3 h VAL 68 N 0.00 1.27 -0.51 3.13 2.07 -1.67 -1.90 116.25 118.64 1it3 h VAL 68 Ca -0.00 -1.07 -0.08 0.00 0.82 0.00 0.00 66.70 66.36 1it3 h VAL 68 Cb 0.82 1.35 -0.02 0.00 -1.52 0.00 0.00 31.29 31.91 1it3 h VAL 68 CO 0.05 0.34 -0.01 0.11 0.02 0.00 0.00 177.57 178.08 1it3 h LYS 69 N 0.36 0.87 -0.73 1.57 1.57 -1.18 -1.78 116.57 117.25 1it3 h LYS 69 Ca 0.08 -0.25 -0.05 0.00 -1.87 0.00 0.00 60.65 58.55 1it3 h LYS 69 Cb 0.53 -0.09 -0.03 0.00 0.08 0.00 0.00 32.23 32.72 1it3 h LYS 69 CO 0.03 0.87 0.24 1.25 -0.57 0.00 0.00 179.45 181.27 1it3 h HIS 70 N 0.80 1.16 -0.02 -1.35 2.76 -0.94 -1.36 115.15 116.20 1it3 h HIS 70 Ca 0.15 -0.11 -0.16 0.00 -2.20 0.00 0.00 60.37 58.05 1it3 h HIS 70 Cb 0.50 -0.34 -0.02 0.00 1.55 0.00 0.00 27.41 29.10 1it3 h HIS 70 CO 0.03 0.91 -0.72 0.37 -1.30 0.00 0.00 177.93 177.22 1it3 h GLN 71 N 1.07 0.11 0.24 5.26 5.75 -1.22 -2.05 115.11 124.27 1it3 h GLN 71 Ca 0.24 -0.09 -0.01 0.00 -0.15 0.00 0.00 58.65 58.64 1it3 h GLN 71 Cb 0.29 0.02 -0.01 0.00 1.07 0.00 0.00 27.48 28.85 1it3 h GLN 71 CO -0.01 0.78 -0.16 0.00 -2.65 0.00 0.00 178.83 176.79 1it3 h ALA 72 N 1.19 -0.37 -0.16 3.38 0.00 -0.81 -2.08 119.26 120.42 1it3 h ALA 72 Ca -0.02 -0.07 -0.08 0.00 0.00 0.00 0.00 54.91 54.74 1it3 h ALA 72 Cb 1.27 0.20 -0.01 0.00 0.00 0.00 0.00 17.79 19.25 1it3 h ALA 72 CO 0.10 -0.72 -0.27 -0.24 0.00 0.00 0.00 179.25 178.12 1it3 h VAL 73 N -0.38 1.25 -0.81 0.00 3.04 -1.26 -2.51 116.25 115.58 1it3 h VAL 73 Ca -0.02 -1.21 0.01 0.00 -1.01 0.00 0.00 66.70 64.47 1it3 h VAL 73 Cb 0.33 1.44 -0.04 0.00 -2.01 0.00 0.00 31.29 31.01 1it3 h VAL 73 CO 0.01 0.37 0.54 0.58 -1.01 0.00 0.00 177.57 178.06 1it3 h VAL 74 N 0.26 1.21 -0.05 1.51 2.07 -1.02 -1.00 116.25 119.23 1it3 h VAL 74 Ca 0.04 -0.38 -0.01 0.00 0.82 0.00 0.00 66.70 67.17 1it3 h VAL 74 Cb 0.62 0.02 -0.00 0.00 -1.52 0.00 0.00 31.29 30.41 1it3 h VAL 74 CO 0.05 0.20 -0.02 0.40 0.02 0.00 0.00 177.57 178.21 1it3 h ILE 75 N 1.10 1.33 -0.75 4.57 2.04 -1.14 -2.82 117.51 121.84 1it3 h ILE 75 Ca 0.30 -1.03 0.07 0.00 1.00 0.00 0.00 64.86 65.20 1it3 h ILE 75 Cb -0.13 1.92 -0.05 0.00 -0.74 0.00 0.00 36.82 37.83 1it3 h ILE 75 CO -0.06 0.28 0.49 0.15 0.00 0.00 0.00 178.15 179.00 1it3 h PHE 76 N -0.29 0.78 -0.21 1.37 3.57 -1.26 -2.07 116.94 118.82 1it3 h PHE 76 Ca 0.01 0.02 -0.19 0.00 3.53 0.00 0.00 57.97 61.34 1it3 h PHE 76 Cb 0.46 -0.26 0.01 0.00 2.79 0.00 0.00 35.95 38.95 1it3 h PHE 76 CO 0.07 0.40 -0.62 -0.91 -2.23 0.00 0.00 178.31 175.02 1it3 h ASN 77 N 0.76 0.91 -0.69 0.41 4.21 -1.19 -1.23 115.58 118.77 1it3 h ASN 77 Ca 0.33 -0.58 -0.01 0.00 1.21 0.00 0.00 56.30 57.24 1it3 h ASN 77 Cb 0.29 -0.27 -0.03 0.00 -1.12 0.00 0.00 38.32 37.19 1it3 h ASN 77 CO -0.11 1.34 0.39 0.50 -1.29 0.00 0.00 177.43 178.26 1it3 h LYS 78 N 0.54 0.96 -0.73 0.81 1.63 -1.19 0.34 116.57 118.93 1it3 h LYS 78 Ca -0.02 -0.11 -0.03 0.00 -0.85 0.00 0.00 60.65 59.65 1it3 h LYS 78 Cb 1.25 -0.19 -0.03 0.00 -0.60 0.00 0.00 32.23 32.65 1it3 h LYS 78 CO 0.13 0.71 0.34 0.28 -3.45 0.00 0.00 179.45 177.46 1it3 h VAL 79 N 0.95 1.23 -0.30 2.00 2.07 -1.31 0.17 116.25 121.07 1it3 h VAL 79 Ca 0.25 -0.67 -0.03 0.00 0.82 0.00 0.00 66.70 67.06 1it3 h VAL 79 Cb 0.02 0.31 -0.01 0.00 -1.52 0.00 0.00 31.29 30.09 1it3 h VAL 79 CO -0.04 0.28 0.05 -1.13 0.02 0.00 0.00 177.57 176.75 1it3 h ASN 80 N 1.04 0.47 0.26 0.57 -0.73 -0.05 -2.20 115.58 114.94 1it3 h ASN 80 Ca 0.25 -0.26 -0.04 0.00 1.87 0.00 0.00 56.30 58.12 1it3 h ASN 80 Cb 0.12 -0.13 -0.01 0.00 0.27 0.00 0.00 38.32 38.58 1it3 h ASN 80 CO -0.03 0.61 -0.19 -0.08 -0.37 0.00 0.00 177.43 177.37 1it3 h GLU 81 N 0.32 0.00 0.00 6.67 4.81 0.19 -1.14 114.58 125.42 1it3 h GLU 81 Ca 0.09 0.00 -0.18 0.00 -0.13 0.00 0.00 59.36 59.14 1it3 h GLU 81 Cb 0.34 0.00 -0.02 0.00 0.63 0.00 0.00 28.75 29.70 1it3 h GLU 81 CO 0.01 0.19 -0.83 0.82 -0.73 0.00 0.00 179.01 178.46 1it3 h ILE 82 N 0.00 1.53 0.00 2.32 2.04 -0.69 -3.02 117.51 119.70 1it3 h ILE 82 Ca -0.00 -2.67 -0.17 0.00 1.00 0.00 0.00 64.86 63.02 1it3 h ILE 82 Cb 0.37 2.47 -0.02 0.00 -0.74 0.00 0.00 36.82 38.89 1it3 h ILE 82 CO 0.02 0.77 -0.81 0.40 0.00 0.00 0.00 178.15 178.53 1it3 h ILE 83 N 0.06 1.56 0.00 -0.67 2.04 -0.81 -2.88 117.51 116.81 1it3 h ILE 83 Ca -0.03 -2.81 0.00 0.00 1.00 0.00 0.00 64.86 63.03 1it3 h ILE 83 Cb 1.46 2.53 0.00 0.00 -0.74 0.00 0.00 36.82 40.06 1it3 h ILE 83 CO 0.12 0.80 0.00 -1.13 0.00 0.00 0.00 178.15 177.93 1it3 h ASN 84 N 0.00 0.00 -0.34 1.72 -1.24 -1.13 -3.08 115.58 111.50 1it3 h ASN 84 Ca -0.01 0.00 -0.27 0.00 0.71 0.00 0.00 56.30 56.74 1it3 h ASN 84 Cb 1.46 0.00 -0.27 0.00 0.73 0.00 0.00 38.32 40.24 1it3 h ASN 84 CO 0.11 0.00 -0.77 -1.20 -1.29 0.00 0.00 177.43 174.28 1it3 n SER 85 N -2.61 2.85 0.02 1.15 7.64 -1.14 -4.81 113.62 116.71 1it3 n SER 85 Ca 0.02 -3.37 -0.03 0.00 1.01 0.00 0.00 58.87 56.50 1it3 n SER 85 Cb 0.29 -0.42 0.22 0.00 -1.01 0.00 0.00 64.21 63.29 1it3 n SER 85 CO 0.00 0.00 0.00 0.24 -3.01 0.00 0.00 175.04 172.27 1it3 h MET 86 N 1.66 0.47 -0.59 1.43 2.86 -1.42 -3.16 114.93 116.19 1it3 h MET 86 Ca 0.10 -0.16 -0.00 0.00 -2.06 0.00 0.00 59.70 57.57 1it3 h MET 86 Cb 1.35 -0.03 -0.03 0.00 0.06 0.00 0.00 31.60 32.95 1it3 h MET 86 CO 0.33 0.66 0.36 -0.44 1.06 0.00 0.00 176.91 178.88 1it3 h ASP 87 N 0.42 0.70 -2.46 1.22 3.32 -1.87 -3.32 116.42 114.43 1it3 h ASP 87 Ca 0.07 -0.06 -0.74 0.00 0.02 0.00 0.00 57.03 56.32 1it3 h ASP 87 Cb 0.62 -0.18 -0.19 0.00 0.22 0.00 0.00 39.33 39.80 1it3 h ASP 87 CO 0.04 0.55 1.08 0.21 -1.72 0.00 0.00 179.24 179.40 1it3 s ASN 88 N -5.81 6.99 0.00 6.45 3.04 -1.19 -4.85 114.94 119.57 1it3 s ASN 88 Ca -0.13 -2.85 0.11 0.00 0.04 0.00 0.00 52.86 50.03 1it3 s ASN 88 Cb 0.13 -2.37 0.60 0.00 -1.54 0.00 0.00 41.25 38.07 1it3 s ASN 88 CO 0.76 -0.75 1.18 0.00 -3.04 0.00 0.00 177.10 175.25 1it3 n GLN 89 N 5.41 0.25 0.01 0.43 1.13 -1.25 -1.96 117.38 121.40 1it3 n GLN 89 Ca 0.31 0.10 -0.14 0.00 -1.94 0.00 0.00 57.00 55.33 1it3 n GLN 89 Cb 0.44 -1.50 -0.14 0.00 0.11 0.00 0.00 30.24 29.15 1it3 n GLN 89 CO 0.00 0.00 0.00 0.93 -1.44 0.00 0.00 177.06 176.55 1it3 h GLU 90 N 0.00 0.13 -0.23 -1.09 5.08 -1.92 -3.21 114.58 113.34 1it3 h GLU 90 Ca 0.00 -0.22 -0.07 0.00 -1.00 0.00 0.00 59.36 58.06 1it3 h GLU 90 Cb 0.05 0.08 -0.01 0.00 0.50 0.00 0.00 28.75 29.38 1it3 h GLU 90 CO 0.00 0.86 -0.15 1.49 -1.00 0.00 0.00 179.01 180.22 1it3 h GLU 91 N 0.04 0.51 -0.28 2.33 4.81 -1.74 -2.40 114.58 117.85 1it3 h GLU 91 Ca -0.29 -0.24 0.02 0.00 -0.13 0.00 0.00 59.36 58.72 1it3 h GLU 91 Cb 2.01 -0.01 -0.02 0.00 0.63 0.00 0.00 28.75 31.36 1it3 h GLU 91 CO 0.11 0.80 0.14 0.82 -0.73 0.00 0.00 179.01 180.15 1it3 h ILE 92 N 0.21 1.01 0.20 2.32 1.08 -1.69 -0.12 117.51 120.51 1it3 h ILE 92 Ca 0.05 -0.10 0.01 0.00 -0.39 0.00 0.00 64.86 64.42 1it3 h ILE 92 Cb 0.67 0.68 -0.03 0.00 -3.07 0.00 0.00 36.82 35.07 1it3 h ILE 92 CO 0.04 0.06 -0.27 0.40 -0.69 0.00 0.00 178.15 177.69 1it3 h ILE 93 N 0.30 0.43 -0.41 -0.67 2.04 -1.55 -0.67 117.51 116.98 1it3 h ILE 93 Ca 0.11 0.00 0.06 0.00 1.00 0.00 0.00 64.86 66.03 1it3 h ILE 93 Cb 0.02 0.43 -0.05 0.00 -0.74 0.00 0.00 36.82 36.48 1it3 h ILE 93 CO -0.07 0.00 0.11 0.50 0.00 0.00 0.00 178.15 178.69 1it3 h LYS 94 N -0.52 0.25 0.76 2.37 3.64 -1.24 -0.22 116.57 121.60 1it3 h LYS 94 Ca 0.01 -0.02 -0.04 0.00 -1.27 0.00 0.00 60.65 59.34 1it3 h LYS 94 Cb 0.51 -0.06 0.01 0.00 -0.41 0.00 0.00 32.23 32.28 1it3 h LYS 94 CO -0.10 0.17 -0.38 1.03 -2.27 0.00 0.00 179.45 177.89 1it3 h SER 95 N 0.26 -0.91 0.53 4.20 0.87 -0.73 -2.97 113.55 114.79 1it3 h SER 95 Ca 0.20 0.04 -0.00 0.00 -1.23 0.00 0.00 61.79 60.79 1it3 h SER 95 Cb 0.21 0.24 -0.00 0.00 -0.44 0.00 0.00 62.40 62.41 1it3 h SER 95 CO -0.23 -0.63 -0.01 -0.07 -0.53 0.00 0.00 176.83 175.36 1it3 h LEU 96 N -1.04 0.00 -0.50 2.23 3.38 -1.11 -2.25 115.31 116.02 1it3 h LEU 96 Ca -0.10 0.00 -0.16 0.00 0.09 0.00 0.00 57.88 57.71 1it3 h LEU 96 Cb 0.80 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.54 1it3 h LEU 96 CO 0.16 0.01 -0.52 0.50 0.09 0.00 0.00 178.44 178.67 1it3 h LYS 97 N 0.00 0.62 -0.00 1.13 3.64 -0.98 -2.26 116.57 118.72 1it3 h LYS 97 Ca -0.00 -0.38 -0.25 0.00 -1.27 0.00 0.00 60.65 58.75 1it3 h LYS 97 Cb 0.28 0.04 0.01 0.00 -0.41 0.00 0.00 32.23 32.15 1it3 h LYS 97 CO 0.00 0.99 -1.00 0.22 -2.27 0.00 0.00 179.45 177.39 1it3 h ASP 98 N 0.48 0.76 0.08 4.20 3.58 -1.26 -3.13 116.42 121.13 1it3 h ASP 98 Ca 0.02 -0.61 -0.05 0.00 0.42 0.00 0.00 57.03 56.81 1it3 h ASP 98 Cb 1.07 -0.23 -0.01 0.00 1.72 0.00 0.00 39.33 41.88 1it3 h ASP 98 CO 0.10 1.41 -0.15 0.25 -2.88 0.00 0.00 179.24 177.97 1it3 h LEU 99 N 0.33 0.15 -0.77 2.28 5.85 -1.40 -1.40 115.31 120.36 1it3 h LEU 99 Ca -0.11 -0.03 -0.06 0.00 0.84 0.00 0.00 57.88 58.52 1it3 h LEU 99 Cb 1.64 -0.04 -0.03 0.00 0.37 0.00 0.00 40.66 42.60 1it3 h LEU 99 CO 0.19 0.32 0.25 -1.28 -0.34 0.00 0.00 178.44 177.58 1it3 h SER 100 N 0.15 1.10 -0.78 1.25 0.87 -1.39 -2.41 113.55 112.35 1it3 h SER 100 Ca 0.03 -0.20 -0.04 0.00 -1.23 0.00 0.00 61.79 60.35 1it3 h SER 100 Cb 0.37 -0.29 -0.04 0.00 -0.44 0.00 0.00 62.40 62.00 1it3 h SER 100 CO 0.02 1.01 0.35 -0.61 -0.53 0.00 0.00 176.83 177.07 1it3 h GLN 101 N 1.13 1.15 0.29 2.24 5.75 -1.22 -1.68 115.11 122.77 1it3 h GLN 101 Ca 0.25 -0.18 -0.01 0.00 -0.15 0.00 0.00 58.65 58.55 1it3 h GLN 101 Cb 0.29 -0.20 0.00 0.00 1.07 0.00 0.00 27.48 28.65 1it3 h GLN 101 CO -0.01 0.90 -0.14 0.87 -2.65 0.00 0.00 178.83 177.80 1it3 h LYS 102 N 1.13 -0.38 -0.77 1.69 1.57 -1.10 -1.66 116.57 117.06 1it3 h LYS 102 Ca 0.27 0.03 0.14 0.00 -1.87 0.00 0.00 60.65 59.21 1it3 h LYS 102 Cb 0.15 0.09 -0.05 0.00 0.08 0.00 0.00 32.23 32.50 1it3 h LYS 102 CO -0.03 -0.18 0.51 0.45 -0.57 0.00 0.00 179.45 179.63 1it3 h HIS 103 N -0.50 0.58 0.00 -1.35 3.86 -1.22 0.24 115.15 116.76 1it3 h HIS 103 Ca -0.04 0.02 0.00 0.00 -1.16 0.00 0.00 60.37 59.19 1it3 h HIS 103 Cb 0.37 -0.18 0.00 0.00 1.06 0.00 0.00 27.41 28.66 1it3 h HIS 103 CO -0.03 0.23 0.00 1.17 0.86 0.00 0.00 177.93 180.16 1it3 n LYS 104 N -4.50 0.00 0.24 2.45 4.81 -0.65 -0.44 118.16 120.07 1it3 n LYS 104 Ca 0.14 0.17 0.09 0.00 -0.87 0.00 0.00 58.31 57.84 1it3 n LYS 104 Cb 0.48 -0.70 0.59 0.00 0.02 0.00 0.00 35.03 35.42 1it3 n LYS 104 CO 0.00 0.00 0.00 1.79 1.17 0.00 0.00 177.40 180.36 1it3 h THR 105 N 0.00 0.80 0.00 3.15 1.35 -1.38 -2.68 112.91 114.15 1it3 h THR 105 Ca 0.00 -0.74 -0.24 0.00 -0.55 0.00 0.00 66.41 64.88 1it3 h THR 105 Cb 0.00 1.44 -0.04 0.00 -1.73 0.00 0.00 68.15 67.83 1it3 h THR 105 CO 0.00 0.18 -1.76 0.52 -0.25 0.00 0.00 175.52 174.22 1it3 n VAL 106 N -3.83 1.45 0.99 6.82 0.31 0.67 -4.64 118.33 120.10 1it3 n VAL 106 Ca -0.02 -0.12 0.13 0.00 -0.01 0.00 0.00 64.34 64.32 1it3 n VAL 106 Cb 0.29 -2.05 0.42 0.00 -0.91 0.00 0.00 33.84 31.59 1it3 n VAL 106 CO 0.00 0.00 0.00 0.49 -1.32 0.00 0.00 176.83 176.00 1it3 n PHE 107 N -4.26 0.02 -3.95 3.52 0.99 -0.14 -4.95 117.46 108.69 1it3 n PHE 107 Ca -0.34 0.01 -0.29 0.00 -0.00 0.00 0.00 57.45 56.83 1it3 n PHE 107 Cb 0.69 -0.38 0.01 0.00 -1.00 0.00 0.00 39.48 38.80 1it3 n PHE 107 CO 0.00 0.00 0.00 1.63 -0.00 0.00 0.00 176.76 178.39 1it3 n LYS 108 N -1.52 -4.65 -2.97 -1.08 4.76 -0.70 -4.96 118.16 107.04 1it3 n LYS 108 Ca 0.06 0.53 -0.31 0.00 -2.87 0.00 0.00 58.31 55.72 1it3 n LYS 108 Cb 0.34 -5.23 -0.04 0.00 -1.84 0.00 0.00 35.03 28.26 1it3 n LYS 108 CO 0.00 0.00 0.00 0.08 -1.37 0.00 0.00 177.40 176.11 1it3 s VAL 109 N -3.45 4.75 -0.22 -0.18 1.01 0.41 -5.02 120.40 117.70 1it3 s VAL 109 Ca 0.48 0.75 -0.20 0.00 0.00 0.00 0.00 61.98 63.00 1it3 s VAL 109 Cb -0.25 -3.68 -0.02 0.00 0.00 0.00 0.00 36.38 32.43 1it3 s VAL 109 CO 0.86 -0.39 0.61 -0.62 0.00 0.00 0.00 175.10 175.55 1it3 s ASP 110 N -2.81 6.61 0.35 3.32 3.68 -1.26 -4.70 116.67 121.86 1it3 s ASP 110 Ca 0.52 0.75 0.18 0.00 2.13 0.00 0.00 52.55 56.13 1it3 s ASP 110 Cb -0.10 -2.33 0.99 0.00 -1.45 0.00 0.00 42.92 40.03 1it3 s ASP 110 CO 0.26 -0.30 1.50 0.77 0.13 0.00 0.00 175.17 177.53 1it3 h SER 111 N 7.67 0.00 0.44 -0.34 4.64 -1.96 -2.33 113.55 121.67 1it3 h SER 111 Ca -0.30 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.02 1it3 h SER 111 Cb 1.14 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.23 1it3 h SER 111 CO 0.76 0.00 0.00 -0.38 -0.87 0.00 0.00 176.83 176.34 1it3 n ILE 112 N -2.21 0.14 0.02 0.95 2.08 -1.26 -3.76 119.36 115.32 1it3 n ILE 112 Ca -0.01 0.04 -0.10 0.00 0.56 0.00 0.00 62.75 63.23 1it3 n ILE 112 Cb 0.21 -0.60 -0.13 0.00 -0.75 0.00 0.00 39.64 38.36 1it3 n ILE 112 CO 0.00 0.00 0.00 -0.50 0.56 0.00 0.00 176.55 176.61 1it3 h TRP 113 N 0.00 0.10 -0.05 1.39 -0.00 -1.84 -3.40 115.95 112.15 1it3 h TRP 113 Ca 0.00 -0.07 0.03 0.00 -0.00 0.00 0.00 58.89 58.85 1it3 h TRP 113 Cb 0.22 -0.00 -0.04 0.00 -0.00 0.00 0.00 29.16 29.33 1it3 h TRP 113 CO 0.00 1.10 -0.21 0.74 -0.00 0.00 0.00 178.44 180.08 1it3 h PHE 114 N 0.02 -0.55 -0.82 0.49 0.05 -1.80 -2.35 116.94 111.99 1it3 h PHE 114 Ca -0.21 0.02 0.11 0.00 3.82 0.00 0.00 57.97 61.72 1it3 h PHE 114 Cb 1.95 0.25 -0.08 0.00 2.00 0.00 0.00 35.95 40.06 1it3 h PHE 114 CO 0.01 -0.29 0.44 -0.22 -0.18 0.00 0.00 178.31 178.07 1it3 h LYS 115 N -0.31 0.67 -0.42 1.51 3.64 -1.82 0.39 116.57 120.24 1it3 h LYS 115 Ca 0.07 -0.04 -0.06 0.00 -1.27 0.00 0.00 60.65 59.36 1it3 h LYS 115 Cb 0.41 -0.15 -0.02 0.00 -0.41 0.00 0.00 32.23 32.06 1it3 h LYS 115 CO -0.22 0.45 0.04 0.93 -2.27 0.00 0.00 179.45 178.37 1it3 h GLU 116 N 0.69 0.71 -0.28 1.90 4.39 -1.68 0.22 114.58 120.53 1it3 h GLU 116 Ca 0.42 -0.21 -0.11 0.00 0.34 0.00 0.00 59.36 59.80 1it3 h GLU 116 Cb 0.48 -0.07 -0.01 0.00 -0.10 0.00 0.00 28.75 29.04 1it3 h GLU 116 CO -0.30 0.77 -0.28 1.25 -1.16 0.00 0.00 179.01 179.29 1it3 h LEU 117 N 0.55 0.57 -0.93 1.33 6.46 -1.05 -2.73 115.31 119.52 1it3 h LEU 117 Ca 0.12 -0.21 -0.07 0.00 -0.12 0.00 0.00 57.88 57.60 1it3 h LEU 117 Cb 0.42 -0.16 -0.02 0.00 -0.73 0.00 0.00 40.66 40.17 1it3 h LEU 117 CO 0.01 0.83 0.04 0.28 -0.62 0.00 0.00 178.44 178.99 1it3 h SER 118 N 0.49 0.79 -0.61 1.25 0.02 -0.53 -0.43 113.55 114.53 1it3 h SER 118 Ca 0.06 -0.18 -0.04 0.00 -0.84 0.00 0.00 61.79 60.80 1it3 h SER 118 Cb 0.74 -0.21 -0.03 0.00 0.14 0.00 0.00 62.40 63.04 1it3 h SER 118 CO 0.06 0.83 0.23 0.28 -1.14 0.00 0.00 176.83 177.09 1it3 h SER 119 N 0.78 0.85 0.35 3.07 0.02 -0.29 -2.47 113.55 115.86 1it3 h SER 119 Ca 0.16 -0.18 -0.16 0.00 -0.84 0.00 0.00 61.79 60.77 1it3 h SER 119 Cb 0.41 -0.22 -0.01 0.00 0.14 0.00 0.00 62.40 62.72 1it3 h SER 119 CO 0.01 0.80 -0.67 0.40 -1.14 0.00 0.00 176.83 176.23 1it3 h ILE 120 N 0.85 1.40 0.50 3.27 2.04 -1.23 -2.41 117.51 121.93 1it3 h ILE 120 Ca 0.20 -2.11 -0.02 0.00 1.00 0.00 0.00 64.86 63.94 1it3 h ILE 120 Cb 0.22 2.09 -0.00 0.00 -0.74 0.00 0.00 36.82 38.38 1it3 h ILE 120 CO -0.01 0.62 -0.29 0.15 0.00 0.00 0.00 178.15 178.62 1it3 h PHE 121 N 0.20 -0.77 0.06 1.37 3.04 -0.86 -1.07 116.94 118.90 1it3 h PHE 121 Ca -0.02 -0.01 0.01 0.00 3.98 0.00 0.00 57.97 61.94 1it3 h PHE 121 Cb 1.21 0.27 -0.02 0.00 2.56 0.00 0.00 35.95 39.97 1it3 h PHE 121 CO 0.03 -0.46 -0.12 0.28 -2.02 0.00 0.00 178.31 176.02 1it3 h VAL 122 N -0.75 0.71 -0.65 1.41 2.07 -1.46 -2.32 116.25 115.25 1it3 h VAL 122 Ca -0.06 0.00 0.05 0.00 0.82 0.00 0.00 66.70 67.51 1it3 h VAL 122 Cb 0.61 0.71 -0.05 0.00 -1.52 0.00 0.00 31.29 31.04 1it3 h VAL 122 CO 0.07 0.00 0.37 0.77 0.02 0.00 0.00 177.57 178.80 1it3 h SER 123 N -0.23 0.57 -0.68 0.57 4.64 -1.40 0.39 113.55 117.40 1it3 h SER 123 Ca 0.03 0.02 -0.02 0.00 -0.47 0.00 0.00 61.79 61.34 1it3 h SER 123 Cb 0.26 -0.09 -0.03 0.00 -0.31 0.00 0.00 62.40 62.23 1it3 h SER 123 CO -0.08 0.38 0.34 0.74 -0.87 0.00 0.00 176.83 177.33 1it3 h THR 124 N 0.70 1.23 -0.01 2.95 2.02 -1.00 -2.38 112.91 116.41 1it3 h THR 124 Ca 0.28 -0.63 0.00 0.00 0.77 0.00 0.00 66.41 66.84 1it3 h THR 124 Cb 0.14 0.38 0.00 0.00 -1.74 0.00 0.00 68.15 66.93 1it3 h THR 124 CO -0.16 0.26 -0.11 2.30 0.37 0.00 0.00 175.52 178.19 1it3 n ILE 125 N -4.46 0.00 -2.60 3.11 -5.35 -0.89 -4.94 119.36 104.23 1it3 n ILE 125 Ca 0.05 -0.14 -0.19 0.00 -0.27 0.00 0.00 62.75 62.20 1it3 n ILE 125 Cb 0.12 0.21 0.01 0.00 -1.74 0.00 0.00 39.64 38.24 1it3 n ILE 125 CO 0.00 0.00 0.00 -0.67 -1.76 0.00 0.00 176.55 174.12 1it3 n ASP 126 N -0.50 -5.57 -4.78 7.28 -0.08 0.13 -4.99 116.55 108.05 1it3 n ASP 126 Ca 0.16 -0.12 -0.35 0.00 -1.51 0.00 0.00 54.79 52.98 1it3 n ASP 126 Cb 0.31 -4.53 -0.00 0.00 2.34 0.00 0.00 41.12 39.23 1it3 n ASP 126 CO 0.00 0.00 0.00 -0.83 0.12 0.00 0.00 177.20 176.49 1it3 s GLY 127 N -2.38 2.62 0.00 0.27 0.00 -0.65 -5.00 107.32 102.17 1it3 s GLY 127 Ca 0.11 0.80 0.00 0.00 0.00 0.00 0.00 44.72 45.63 1it3 s GLY 127 CO 0.14 1.15 0.00 0.61 0.00 0.00 0.00 173.10 175.00 1it3 n GLY 128 N 0.11 1.48 0.25 0.20 0.00 -1.26 -4.79 105.19 101.18 1it3 n GLY 128 Ca 0.11 -1.65 0.04 0.00 0.00 0.00 0.00 46.02 44.52 1it3 n GLY 128 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1it3 h ALA 129 N -1.43 1.68 0.05 4.61 0.00 -1.99 -2.78 119.26 119.40 1it3 h ALA 129 Ca 0.00 -0.12 0.01 0.00 0.00 0.00 0.00 54.91 54.80 1it3 h ALA 129 Cb 0.00 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 17.70 1it3 h ALA 129 CO 0.00 0.24 -0.09 0.93 0.00 0.00 0.00 179.25 180.34 1it3 h GLU 130 N 0.21 -0.17 0.00 0.00 3.07 -1.92 -2.13 114.58 113.63 1it3 h GLU 130 Ca 0.05 0.01 -0.03 0.00 -0.50 0.00 0.00 59.36 58.89 1it3 h GLU 130 Cb 0.21 0.04 -0.00 0.00 -0.84 0.00 0.00 28.75 28.15 1it3 h GLU 130 CO 0.01 -0.11 -0.15 0.74 -1.40 0.00 0.00 179.01 178.09 1it3 h PHE 131 N -0.17 0.00 -0.03 4.33 -1.00 -1.83 -2.17 116.94 116.06 1it3 h PHE 131 Ca 0.02 0.00 -0.15 0.00 2.81 0.00 0.00 57.97 60.64 1it3 h PHE 131 Cb 0.19 0.00 -0.01 0.00 3.61 0.00 0.00 35.95 39.74 1it3 h PHE 131 CO -0.13 0.15 -0.68 0.93 -1.61 0.00 0.00 178.31 176.97 1it3 h GLU 132 N 0.00 0.15 -0.12 1.51 5.08 -1.20 -1.68 114.58 118.33 1it3 h GLU 132 Ca -0.00 -0.12 -0.21 0.00 -1.00 0.00 0.00 59.36 58.03 1it3 h GLU 132 Cb 0.64 0.02 0.01 0.00 0.50 0.00 0.00 28.75 29.93 1it3 h GLU 132 CO 0.02 0.77 -0.74 -0.22 -1.00 0.00 0.00 179.01 177.84 1it3 h LYS 133 N 0.10 0.70 0.20 2.33 3.64 -0.99 -0.61 116.57 121.95 1it3 h LYS 133 Ca -0.01 -0.60 0.01 0.00 -1.27 0.00 0.00 60.65 58.77 1it3 h LYS 133 Cb 1.21 0.13 -0.03 0.00 -0.41 0.00 0.00 32.23 33.14 1it3 h LYS 133 CO 0.10 1.21 -0.26 1.25 -2.27 0.00 0.00 179.45 179.48 1it3 h LEU 134 N 0.39 -0.71 -1.12 5.20 6.46 -1.30 0.09 115.31 124.32 1it3 h LEU 134 Ca -0.06 0.07 0.00 0.00 -0.12 0.00 0.00 57.88 57.77 1it3 h LEU 134 Cb 1.38 0.25 0.00 0.00 -0.73 0.00 0.00 40.66 41.56 1it3 h LEU 134 CO 0.15 -0.36 0.00 -0.26 -0.62 0.00 0.00 178.44 177.35 1it3 h PHE 135 N -0.51 0.00 -0.14 1.25 -1.00 -1.34 0.41 116.94 115.61 1it3 h PHE 135 Ca 0.01 0.00 -0.22 0.00 2.81 0.00 0.00 57.97 60.56 1it3 h PHE 135 Cb 0.50 0.00 0.01 0.00 3.61 0.00 0.00 35.95 40.07 1it3 h PHE 135 CO -0.20 0.00 -0.80 0.77 -1.61 0.00 0.00 178.31 176.48 1it3 h SER 136 N 0.00 0.91 -0.21 2.17 0.02 -0.10 0.19 113.55 116.53 1it3 h SER 136 Ca 0.00 -0.61 -0.15 0.00 -0.84 0.00 0.00 61.79 60.19 1it3 h SER 136 Cb 0.42 -0.27 -0.01 0.00 0.14 0.00 0.00 62.40 62.68 1it3 h SER 136 CO 0.00 1.40 -0.41 0.40 -1.14 0.00 0.00 176.83 177.09 1it3 h ILE 137 N 0.51 1.29 -0.02 3.27 2.04 -0.04 -1.61 117.51 122.95 1it3 h ILE 137 Ca -0.06 -1.58 -0.00 0.00 1.00 0.00 0.00 64.86 64.22 1it3 h ILE 137 Cb 1.42 1.48 -0.00 0.00 -0.74 0.00 0.00 36.82 38.98 1it3 h ILE 137 CO 0.16 0.51 -0.00 0.40 0.00 0.00 0.00 178.15 179.22 1it3 h ILE 138 N 0.62 1.27 -0.52 -0.67 2.04 -0.80 -2.73 117.51 116.72 1it3 h ILE 138 Ca 0.05 -0.80 -0.10 0.00 1.00 0.00 0.00 64.86 65.00 1it3 h ILE 138 Cb 0.96 1.78 -0.02 0.00 -0.74 0.00 0.00 36.82 38.80 1it3 h ILE 138 CO 0.09 0.21 -0.09 0.00 0.00 0.00 0.00 178.15 178.36 1it3 h ILE 140 N 0.86 1.17 -0.23 0.00 2.04 -1.34 -2.42 117.51 117.60 1it3 h ILE 140 Ca 0.14 -0.47 -0.13 0.00 1.00 0.00 0.00 64.86 65.39 1it3 h ILE 140 Cb 0.63 0.66 -0.01 0.00 -0.74 0.00 0.00 36.82 37.36 1it3 h ILE 140 CO 0.04 0.19 -0.41 -0.07 0.00 0.00 0.00 178.15 177.90 1it3 h LEU 141 N 0.59 0.57 -1.27 1.44 4.07 -1.38 -2.81 115.31 116.51 1it3 h LEU 141 Ca 0.16 -0.26 0.00 0.00 0.08 0.00 0.00 57.88 57.86 1it3 h LEU 141 Cb 0.09 -0.16 0.00 0.00 1.08 0.00 0.00 40.66 41.67 1it3 h LEU 141 CO -0.02 0.92 0.00 -0.07 -1.08 0.00 0.00 178.44 178.18 1it3 h LEU 142 N 0.44 0.00 -2.97 1.67 3.38 -0.88 -2.21 115.31 114.75 1it3 h LEU 142 Ca 0.04 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.01 1it3 h LEU 142 Cb 0.91 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.66 1it3 h LEU 142 CO 0.08 0.00 0.00 0.54 0.09 0.00 0.00 178.44 179.15 1it3 n ARG 143 N -2.71 3.06 0.16 1.13 1.74 -0.94 -4.51 116.66 114.60 1it3 n ARG 143 Ca 0.01 -2.49 0.03 0.00 -0.77 0.00 0.00 57.85 54.63 1it3 n ARG 143 Cb 0.24 -1.56 0.18 0.00 -1.02 0.00 0.00 32.46 30.30 1it3 n ARG 143 CO 0.00 0.00 0.00 0.66 -1.52 0.00 0.00 177.63 176.77 1it3 h SER 144 N 2.96 0.00 1.64 0.55 4.64 -1.21 -3.05 113.55 119.08 1it3 h SER 144 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1it3 h SER 144 Cb 1.05 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.14 1it3 h SER 144 CO 0.08 0.48 0.00 0.00 -0.87 0.00 0.00 176.83 176.52 1it3 h ALA 145 N 1.52 1.00 -0.01 5.18 0.00 -1.80 -3.51 119.26 121.65 1it3 h ALA 145 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1it3 h ALA 145 Cb 1.16 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.95 1it3 h ALA 145 CO 0.06 0.00 0.00 0.66 0.00 0.00 0.00 179.25 179.97