#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3hk1 h ASP 2 N 0.00 0.59 -0.04 0.00 3.32 -2.01 -1.32 116.42 116.96 3hk1 h ASP 2 Ca 0.00 0.02 0.01 0.00 0.02 0.00 0.00 57.03 57.08 3hk1 h ASP 2 Cb 0.00 -0.11 -0.00 0.00 0.22 0.00 0.00 39.33 39.44 3hk1 h ASP 2 CO 0.00 0.35 0.05 0.00 -1.72 0.00 0.00 179.24 177.92 3hk1 h ALA 3 N 1.62 1.47 0.00 3.45 0.00 -2.03 -2.50 119.26 121.27 3hk1 h ALA 3 Ca 0.36 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.27 3hk1 h ALA 3 Cb 0.51 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.30 3hk1 h ALA 3 CO -0.13 -0.07 -1.08 1.19 0.00 0.00 0.00 179.25 179.15 3hk1 n PHE 4 N -3.65 0.69 -1.86 0.00 3.72 -0.50 -4.95 117.46 110.91 3hk1 n PHE 4 Ca -0.02 0.20 -0.42 0.00 -0.05 0.00 0.00 57.45 57.16 3hk1 n PHE 4 Cb 0.14 -0.78 -0.02 0.00 -0.94 0.00 0.00 39.48 37.88 3hk1 n PHE 4 CO 0.00 0.00 0.00 0.08 -0.05 0.00 0.00 176.76 176.79 3hk1 s VAL 5 N -3.33 2.31 -5.00 -4.37 1.01 -0.94 -4.61 120.40 105.47 3hk1 s VAL 5 Ca 0.00 0.25 0.00 0.00 0.00 0.00 0.00 61.98 62.23 3hk1 s VAL 5 Cb 0.11 -3.16 0.00 0.00 0.00 0.00 0.00 36.38 33.33 3hk1 s VAL 5 CO 0.80 0.04 0.00 0.61 0.00 0.00 0.00 175.10 176.54 3hk1 n GLY 6 N 2.61 -0.29 3.33 4.51 0.00 -0.48 -4.96 105.19 109.91 3hk1 n GLY 6 Ca 0.09 -1.64 -0.34 0.00 0.00 0.00 0.00 46.02 44.13 3hk1 n GLY 6 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3hk1 s THR 7 N -2.04 3.29 -0.05 2.61 2.01 -1.26 -1.06 115.64 119.14 3hk1 s THR 7 Ca 0.00 -0.54 0.06 0.00 0.31 0.00 0.00 61.69 61.53 3hk1 s THR 7 Cb 0.00 -2.47 -0.02 0.00 0.01 0.00 0.00 72.50 70.03 3hk1 s THR 7 CO 0.00 0.45 -0.24 0.26 -0.69 0.00 0.00 174.62 174.40 3hk1 s TRP 8 N 1.17 2.44 0.00 4.92 0.52 0.20 -0.80 118.94 127.39 3hk1 s TRP 8 Ca 0.02 -0.57 0.05 0.00 0.02 0.00 0.00 56.10 55.62 3hk1 s TRP 8 Cb -0.14 -1.58 -0.03 0.00 -1.15 0.00 0.00 33.47 30.57 3hk1 s TRP 8 CO -0.02 -0.12 -0.13 -1.59 0.02 0.00 0.00 176.95 175.12 3hk1 s LYS 9 N -0.36 2.37 0.13 4.98 -2.85 0.11 -0.68 119.74 123.45 3hk1 s LYS 9 Ca 0.02 -0.81 -0.31 0.00 -1.00 0.00 0.00 55.97 53.88 3hk1 s LYS 9 Cb -0.12 -2.36 -0.08 0.00 -2.06 0.00 0.00 37.83 33.21 3hk1 s LYS 9 CO 0.02 0.59 1.42 -1.17 0.10 0.00 0.00 175.35 176.31 3hk1 s LEU 10 N -1.23 4.37 -0.01 2.77 2.96 -1.10 -1.27 118.68 125.18 3hk1 s LEU 10 Ca 0.15 2.40 0.01 0.00 -0.22 0.00 0.00 54.13 56.47 3hk1 s LEU 10 Cb -0.11 -3.59 -0.02 0.00 0.50 0.00 0.00 46.19 42.97 3hk1 s LEU 10 CO 0.05 -0.68 0.02 1.33 -1.32 0.00 0.00 176.35 175.75 3hk1 n VAL 11 N 3.81 0.03 -3.72 1.68 0.24 0.80 -4.91 118.33 116.27 3hk1 n VAL 11 Ca 0.11 -0.04 -0.13 0.00 -2.04 0.00 0.00 64.34 62.25 3hk1 n VAL 11 Cb 0.41 -0.04 -0.07 0.00 -1.47 0.00 0.00 33.84 32.67 3hk1 n VAL 11 CO 0.00 0.00 0.00 -0.94 -2.14 0.00 0.00 176.83 173.75 3hk1 s SER 12 N -2.51 -0.21 -0.07 -1.34 1.04 -1.05 -4.99 113.70 104.57 3hk1 s SER 12 Ca -0.01 -0.03 -0.03 0.00 0.48 0.00 0.00 55.95 56.37 3hk1 s SER 12 Cb 0.01 0.38 0.04 0.00 0.10 0.00 0.00 66.02 66.55 3hk1 s SER 12 CO 0.06 -0.59 0.14 -0.55 0.98 0.00 0.00 173.24 173.28 3hk1 s SER 13 N -1.84 0.27 -0.07 7.02 0.15 -1.26 -1.28 113.70 116.69 3hk1 s SER 13 Ca -0.07 0.29 0.02 0.00 0.70 0.00 0.00 55.95 56.89 3hk1 s SER 13 Cb -0.02 0.20 0.01 0.00 -1.71 0.00 0.00 66.02 64.50 3hk1 s SER 13 CO -0.01 -0.19 -0.12 -1.61 1.20 0.00 0.00 173.24 172.51 3hk1 s GLU 14 N 1.64 1.71 -1.75 5.44 2.02 0.31 -4.83 118.70 123.24 3hk1 s GLU 14 Ca -0.04 -0.41 0.00 0.00 0.02 0.00 0.00 54.97 54.54 3hk1 s GLU 14 Cb -0.12 -1.42 0.00 0.00 0.10 0.00 0.00 34.13 32.69 3hk1 s GLU 14 CO -0.06 0.02 0.00 -1.71 0.02 0.00 0.00 175.26 173.54 3hk1 n ASN 15 N 3.84 -5.03 -0.17 -0.19 4.05 -1.26 -1.17 115.26 115.32 3hk1 n ASN 15 Ca -0.23 0.36 -0.10 0.00 0.45 0.00 0.00 54.58 55.07 3hk1 n ASN 15 Cb 0.52 -4.04 0.00 0.00 1.23 0.00 0.00 39.78 37.49 3hk1 n ASN 15 CO 0.00 0.00 0.00 0.15 -3.05 0.00 0.00 177.26 174.36 3hk1 h PHE 16 N 0.00 0.88 -0.24 1.20 3.57 -1.88 -2.31 116.94 118.15 3hk1 h PHE 16 Ca -0.35 -0.14 0.00 0.00 3.53 0.00 0.00 57.97 61.01 3hk1 h PHE 16 Cb 1.13 -0.23 -0.01 0.00 2.79 0.00 0.00 35.95 39.62 3hk1 h PHE 16 CO 0.47 0.82 0.16 0.22 -2.23 0.00 0.00 178.31 177.76 3hk1 h ASP 17 N 0.68 0.28 -0.88 0.41 3.58 -1.95 -0.57 116.42 117.96 3hk1 h ASP 17 Ca 0.14 -0.01 -0.02 0.00 0.42 0.00 0.00 57.03 57.56 3hk1 h ASP 17 Cb 0.45 -0.07 -0.04 0.00 1.72 0.00 0.00 39.33 41.39 3hk1 h ASP 17 CO 0.02 0.21 0.46 0.44 -2.88 0.00 0.00 179.24 177.49 3hk1 h ASP 18 N 0.33 1.12 -0.07 2.28 3.32 -1.97 0.83 116.42 122.26 3hk1 h ASP 18 Ca 0.09 -0.11 0.02 0.00 0.02 0.00 0.00 57.03 57.05 3hk1 h ASP 18 Cb -0.03 -0.29 -0.02 0.00 0.22 0.00 0.00 39.33 39.21 3hk1 h ASP 18 CO -0.02 0.91 -0.03 0.22 -1.72 0.00 0.00 179.24 178.60 3hk1 h TYR 19 N 1.24 -0.08 -0.85 4.55 3.20 -1.07 -1.48 116.97 122.48 3hk1 h TYR 19 Ca 0.31 0.01 -0.01 0.00 3.14 0.00 0.00 58.73 62.18 3hk1 h TYR 19 Cb 0.06 0.05 -0.04 0.00 1.54 0.00 0.00 36.73 38.33 3hk1 h TYR 19 CO 0.01 -0.06 0.50 0.52 -1.64 0.00 0.00 178.16 177.50 3hk1 h MET 20 N -0.03 1.16 -0.80 1.82 2.86 -0.56 -1.61 114.93 117.78 3hk1 h MET 20 Ca 0.04 -0.11 0.00 0.00 -2.06 0.00 0.00 59.70 57.58 3hk1 h MET 20 Cb 0.09 -0.24 -0.04 0.00 0.06 0.00 0.00 31.60 31.47 3hk1 h MET 20 CO -0.09 0.82 0.52 0.87 1.06 0.00 0.00 176.91 180.08 3hk1 h LYS 21 N 1.18 1.06 -0.77 1.72 1.57 -0.61 -0.27 116.57 120.45 3hk1 h LYS 21 Ca 0.30 -0.07 -0.02 0.00 -1.87 0.00 0.00 60.65 58.99 3hk1 h LYS 21 Cb -0.03 -0.23 -0.04 0.00 0.08 0.00 0.00 32.23 32.01 3hk1 h LYS 21 CO -0.06 0.72 0.41 1.49 -0.57 0.00 0.00 179.45 181.45 3hk1 h GLU 22 N 1.09 1.08 -0.05 3.15 4.57 -0.45 -2.34 114.58 121.63 3hk1 h GLU 22 Ca 0.29 -0.13 -0.11 0.00 -1.18 0.00 0.00 59.36 58.23 3hk1 h GLU 22 Cb -0.10 -0.21 -0.01 0.00 -0.16 0.00 0.00 28.75 28.27 3hk1 h GLU 22 CO -0.06 0.81 -0.49 0.28 -1.18 0.00 0.00 179.01 178.37 3hk1 h VAL 23 N 1.07 1.35 0.00 0.32 2.07 -0.89 -3.47 116.25 116.69 3hk1 h VAL 23 Ca 0.27 -1.70 0.00 0.00 0.82 0.00 0.00 66.70 66.09 3hk1 h VAL 23 Cb 0.05 1.86 0.00 0.00 -1.52 0.00 0.00 31.29 31.67 3hk1 h VAL 23 CO -0.04 0.49 0.00 0.61 0.02 0.00 0.00 177.57 178.65 3hk1 n GLY 24 N -0.06 1.59 3.75 2.17 0.00 -0.22 -5.10 105.19 107.31 3hk1 n GLY 24 Ca -0.02 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.59 3hk1 n GLY 24 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3hk1 s VAL 25 N -2.00 3.13 0.63 1.61 1.01 -0.54 -4.98 120.40 119.26 3hk1 s VAL 25 Ca 0.00 0.98 -0.17 0.00 0.00 0.00 0.00 61.98 62.79 3hk1 s VAL 25 Cb 0.00 -3.63 -0.01 0.00 0.00 0.00 0.00 36.38 32.74 3hk1 s VAL 25 CO 0.00 0.17 1.16 -0.83 0.00 0.00 0.00 175.10 175.61 3hk1 s GLY 26 N 0.05 2.45 0.20 4.51 0.00 -1.26 -4.67 107.32 108.60 3hk1 s GLY 26 Ca 0.54 0.80 -0.15 0.00 0.00 0.00 0.00 44.72 45.91 3hk1 s GLY 26 CO 0.42 1.18 1.63 -2.75 0.00 0.00 0.00 173.10 173.57 3hk1 h PHE 27 N 0.43 -0.37 -0.61 1.90 3.57 -1.99 -0.50 116.94 119.37 3hk1 h PHE 27 Ca -0.49 0.05 -0.07 0.00 3.53 0.00 0.00 57.97 60.99 3hk1 h PHE 27 Cb 1.27 0.25 -0.02 0.00 2.79 0.00 0.00 35.95 40.24 3hk1 h PHE 27 CO 0.50 -0.27 0.09 0.00 -2.23 0.00 0.00 178.31 176.40 3hk1 h ALA 28 N 1.53 0.81 -0.61 2.41 0.00 -2.00 -1.68 119.26 119.72 3hk1 h ALA 28 Ca 0.28 -0.26 -0.08 0.00 0.00 0.00 0.00 54.91 54.84 3hk1 h ALA 28 Cb 0.44 -0.23 -0.02 0.00 0.00 0.00 0.00 17.79 17.98 3hk1 h ALA 28 CO -0.61 0.57 0.05 1.15 0.00 0.00 0.00 179.25 180.41 3hk1 h THR 29 N 0.91 1.26 -0.94 0.00 2.02 -1.78 -2.19 112.91 112.21 3hk1 h THR 29 Ca 0.18 -1.08 0.03 0.00 0.77 0.00 0.00 66.41 66.31 3hk1 h THR 29 Cb 0.44 0.77 -0.05 0.00 -1.74 0.00 0.00 68.15 67.56 3hk1 h THR 29 CO 0.01 0.40 0.62 0.03 0.37 0.00 0.00 175.52 176.95 3hk1 h ARG 30 N 0.94 1.18 -0.17 6.66 3.08 -0.81 0.05 114.38 125.31 3hk1 h ARG 30 Ca 0.18 -0.07 0.00 0.00 0.07 0.00 0.00 59.98 60.16 3hk1 h ARG 30 Cb 0.50 -0.27 -0.01 0.00 0.08 0.00 0.00 29.97 30.27 3hk1 h ARG 30 CO 0.02 0.78 0.11 -0.22 -1.07 0.00 0.00 179.97 179.59 3hk1 h LYS 31 N 1.21 0.23 -0.07 0.04 3.64 -0.89 0.14 116.57 120.87 3hk1 h LYS 31 Ca 0.36 -0.02 -0.00 0.00 -1.27 0.00 0.00 60.65 59.73 3hk1 h LYS 31 Cb -0.05 -0.05 -0.00 0.00 -0.41 0.00 0.00 32.23 31.72 3hk1 h LYS 31 CO -0.10 0.16 0.04 0.28 -2.27 0.00 0.00 179.45 177.56 3hk1 h VAL 32 N 0.22 1.07 -0.89 2.00 2.07 -1.01 -2.34 116.25 117.38 3hk1 h VAL 32 Ca 0.06 -0.19 0.06 0.00 0.82 0.00 0.00 66.70 67.45 3hk1 h VAL 32 Cb -0.01 1.07 -0.06 0.00 -1.52 0.00 0.00 31.29 30.77 3hk1 h VAL 32 CO -0.01 0.06 0.58 0.00 0.02 0.00 0.00 177.57 178.22 3hk1 h ALA 33 N 0.96 1.52 -0.21 1.67 0.00 -0.83 -1.54 119.26 120.84 3hk1 h ALA 33 Ca 0.03 -0.03 -0.10 0.00 0.00 0.00 0.00 54.91 54.81 3hk1 h ALA 33 Cb 0.06 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 17.57 3hk1 h ALA 33 CO -0.00 0.35 -0.29 0.78 0.00 0.00 0.00 179.25 180.09 3hk1 h GLY 34 N 1.01 0.45 0.60 0.00 0.00 -0.62 -3.26 103.07 101.26 3hk1 h GLY 34 Ca 0.38 -0.37 0.00 0.00 0.00 0.00 0.00 47.33 47.33 3hk1 h GLY 34 CO -0.14 0.34 -1.32 1.15 0.00 0.00 0.00 176.54 176.57 3hk1 n MET 35 N -4.10 0.56 -1.95 4.80 3.85 -0.86 -4.95 117.12 114.46 3hk1 n MET 35 Ca -0.01 -0.00 -0.38 0.00 -1.00 0.00 0.00 57.70 56.31 3hk1 n MET 35 Cb 0.42 -1.68 0.03 0.00 -1.05 0.00 0.00 33.22 30.93 3hk1 n MET 35 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175.97 175.97 3hk1 s ALA 36 N -3.38 2.80 -0.67 3.17 0.00 -0.63 -4.99 121.76 118.05 3hk1 s ALA 36 Ca -0.02 1.17 0.06 0.00 0.00 0.00 0.00 51.96 53.16 3hk1 s ALA 36 Cb 0.12 -3.50 0.21 0.00 0.00 0.00 0.00 23.12 19.95 3hk1 s ALA 36 CO 0.83 -1.15 0.63 1.63 0.00 0.00 0.00 175.76 177.70 3hk1 n LYS 37 N -1.00 2.21 -2.37 0.00 4.76 -1.26 -5.03 118.16 115.47 3hk1 n LYS 37 Ca 0.10 -4.59 -0.33 0.00 -2.87 0.00 0.00 58.31 50.62 3hk1 n LYS 37 Cb 0.47 -2.27 -0.03 0.00 -1.84 0.00 0.00 35.03 31.36 3hk1 n LYS 37 CO 0.00 0.00 0.00 -1.25 -1.37 0.00 0.00 177.40 174.78 3hk1 s PRO 38 N -2.02 3.81 -0.01 1.97 0.04 -1.26 -4.81 135.00 132.71 3hk1 s PRO 38 Ca 0.33 1.08 -0.03 0.00 0.04 0.00 0.00 61.00 62.42 3hk1 s PRO 38 Cb 0.06 -2.11 -0.04 0.00 0.04 0.00 0.00 34.50 32.45 3hk1 s PRO 38 CO -0.09 -0.40 0.19 -0.80 0.04 0.00 0.00 177.00 175.95 3hk1 s ASN 39 N -2.78 6.39 -0.20 6.66 -0.87 0.05 -2.71 114.94 121.48 3hk1 s ASN 39 Ca 0.61 0.38 -0.03 0.00 -1.57 0.00 0.00 52.86 52.26 3hk1 s ASN 39 Cb -0.12 -2.02 -0.01 0.00 -0.02 0.00 0.00 41.25 39.08 3hk1 s ASN 39 CO 0.29 0.27 -0.07 -0.32 -2.57 0.00 0.00 177.10 174.71 3hk1 s MET 40 N -1.86 3.37 -0.21 -0.60 -2.45 0.15 -1.03 119.30 116.65 3hk1 s MET 40 Ca 0.27 -0.64 -0.01 0.00 -1.25 0.00 0.00 55.69 54.05 3hk1 s MET 40 Cb -0.13 -2.92 0.01 0.00 1.25 0.00 0.00 34.83 33.05 3hk1 s MET 40 CO 0.17 -0.11 -0.11 0.42 1.05 0.00 0.00 175.02 176.44 3hk1 s ILE 41 N 1.24 2.67 -0.12 10.11 1.09 -0.01 -0.63 121.20 135.55 3hk1 s ILE 41 Ca 0.03 -0.84 0.02 0.00 -1.10 0.00 0.00 60.65 58.75 3hk1 s ILE 41 Cb -0.14 -2.23 -0.01 0.00 -1.06 0.00 0.00 42.46 39.02 3hk1 s ILE 41 CO -0.02 0.40 -0.17 -0.63 -0.10 0.00 0.00 174.94 174.42 3hk1 s ILE 42 N 1.35 2.68 0.07 2.92 1.01 -0.22 -0.50 121.20 128.51 3hk1 s ILE 42 Ca 0.04 -0.80 0.00 0.00 0.00 0.00 0.00 60.65 59.89 3hk1 s ILE 42 Cb -0.14 -2.09 -0.04 0.00 0.01 0.00 0.00 42.46 40.20 3hk1 s ILE 42 CO -0.08 0.54 -0.04 -0.94 0.00 0.00 0.00 174.94 174.42 3hk1 s SER 43 N 0.31 0.77 -0.02 3.58 1.04 -0.55 -1.38 113.70 117.44 3hk1 s SER 43 Ca -0.13 -1.00 0.02 0.00 0.48 0.00 0.00 55.95 55.31 3hk1 s SER 43 Cb -0.16 0.16 0.01 0.00 0.10 0.00 0.00 66.02 66.12 3hk1 s SER 43 CO 0.07 -0.54 -0.06 -0.69 0.98 0.00 0.00 173.24 172.99 3hk1 s VAL 44 N -3.79 0.57 -0.28 5.02 1.01 -1.26 -0.79 120.40 120.87 3hk1 s VAL 44 Ca 0.09 -0.23 -0.01 0.00 0.00 0.00 0.00 61.98 61.83 3hk1 s VAL 44 Cb 0.07 -0.53 0.09 0.00 0.00 0.00 0.00 36.38 36.01 3hk1 s VAL 44 CO -0.08 0.20 0.08 0.21 0.00 0.00 0.00 175.10 175.51 3hk1 s ASN 45 N 0.35 3.75 1.92 3.32 3.84 0.11 -5.00 114.94 123.23 3hk1 s ASN 45 Ca -0.05 -1.42 0.00 0.00 0.21 0.00 0.00 52.86 51.61 3hk1 s ASN 45 Cb -0.09 -0.78 0.00 0.00 -0.55 0.00 0.00 41.25 39.84 3hk1 s ASN 45 CO 0.00 -0.39 0.00 0.61 -2.79 0.00 0.00 177.10 174.53 3hk1 n GLY 46 N 4.92 4.15 0.86 1.21 0.00 -1.26 -1.40 105.19 113.68 3hk1 n GLY 46 Ca -0.04 0.08 0.11 0.00 0.00 0.00 0.00 46.02 46.17 3hk1 n GLY 46 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 3hk1 n ASP 47 N 8.55 2.61 -4.60 1.61 5.68 -1.26 -4.88 116.55 124.26 3hk1 n ASP 47 Ca 0.00 -1.86 -0.38 0.00 -0.50 0.00 0.00 54.79 52.05 3hk1 n ASP 47 Cb 0.00 -0.15 -0.11 0.00 -1.14 0.00 0.00 41.12 39.72 3hk1 n ASP 47 CO 0.00 0.00 0.00 -0.22 -1.33 0.00 0.00 177.20 175.65 3hk1 s LEU 48 N -1.61 4.04 -0.13 -2.12 2.96 -0.49 -4.42 118.68 116.91 3hk1 s LEU 48 Ca 0.35 0.03 -0.05 0.00 -0.22 0.00 0.00 54.13 54.23 3hk1 s LEU 48 Cb 0.20 -2.13 -0.04 0.00 0.50 0.00 0.00 46.19 44.72 3hk1 s LEU 48 CO 0.29 -0.03 0.07 -0.69 -1.32 0.00 0.00 176.35 174.67 3hk1 s VAL 49 N 1.64 4.89 -0.08 1.68 1.01 0.30 -0.71 120.40 129.12 3hk1 s VAL 49 Ca 0.07 -0.02 0.04 0.00 0.00 0.00 0.00 61.98 62.07 3hk1 s VAL 49 Cb -0.16 -3.13 0.00 0.00 0.00 0.00 0.00 36.38 33.10 3hk1 s VAL 49 CO 0.10 0.56 -0.20 -0.89 0.00 0.00 0.00 175.10 174.67 3hk1 s THR 50 N -0.53 1.73 -0.16 3.92 2.01 0.03 -0.82 115.64 121.81 3hk1 s THR 50 Ca 0.11 -0.83 0.01 0.00 0.31 0.00 0.00 61.69 61.28 3hk1 s THR 50 Cb -0.12 -1.51 0.02 0.00 0.01 0.00 0.00 72.50 70.90 3hk1 s THR 50 CO 0.02 0.49 -0.18 -0.63 -0.69 0.00 0.00 174.62 173.63 3hk1 s ILE 51 N 0.40 1.86 -0.01 1.82 1.01 -0.17 -1.48 121.20 124.63 3hk1 s ILE 51 Ca -0.16 -0.83 0.03 0.00 0.00 0.00 0.00 60.65 59.69 3hk1 s ILE 51 Cb -0.17 -1.69 -0.03 0.00 0.01 0.00 0.00 42.46 40.58 3hk1 s ILE 51 CO 0.07 0.51 -0.08 -0.13 0.00 0.00 0.00 174.94 175.31 3hk1 s ARG 52 N 1.24 2.55 -0.09 2.79 0.52 0.35 -1.39 118.95 124.92 3hk1 s ARG 52 Ca 0.02 -0.71 0.03 0.00 -0.52 0.00 0.00 55.73 54.55 3hk1 s ARG 52 Cb -0.14 -2.49 0.01 0.00 0.52 0.00 0.00 34.95 32.85 3hk1 s ARG 52 CO -0.09 0.61 -0.19 0.45 0.02 0.00 0.00 175.30 176.10 3hk1 s SER 53 N -1.29 2.60 -0.03 0.23 0.15 -0.31 -0.83 113.70 114.23 3hk1 s SER 53 Ca 0.16 -0.46 0.01 0.00 0.70 0.00 0.00 55.95 56.36 3hk1 s SER 53 Cb -0.11 -1.19 0.01 0.00 -1.71 0.00 0.00 66.02 63.03 3hk1 s SER 53 CO 0.06 0.10 -0.04 -1.61 1.20 0.00 0.00 173.24 172.95 3hk1 s GLU 54 N 0.54 0.57 0.32 5.44 2.02 -0.20 -0.94 118.70 126.46 3hk1 s GLU 54 Ca -0.16 -0.09 -0.09 0.00 0.02 0.00 0.00 54.97 54.65 3hk1 s GLU 54 Cb -0.17 -0.61 0.01 0.00 0.10 0.00 0.00 34.13 33.47 3hk1 s GLU 54 CO 0.06 -0.02 0.56 -1.54 0.02 0.00 0.00 175.26 174.33 3hk1 s SER 55 N 0.57 0.35 0.48 -0.19 1.04 -0.60 -0.77 113.70 114.58 3hk1 s SER 55 Ca -0.07 -1.20 0.33 0.00 0.48 0.00 0.00 55.95 55.49 3hk1 s SER 55 Cb -0.10 0.68 1.65 0.00 0.10 0.00 0.00 66.02 68.35 3hk1 s SER 55 CO -0.00 -1.34 1.99 0.71 0.98 0.00 0.00 173.24 175.58 3hk1 h THR 56 N 2.13 0.00 0.00 2.02 1.35 -2.01 -3.10 112.91 113.30 3hk1 h THR 56 Ca -0.28 -0.12 -0.37 0.00 -0.55 0.00 0.00 66.41 65.09 3hk1 h THR 56 Cb 1.25 0.92 -0.07 0.00 -1.73 0.00 0.00 68.15 68.52 3hk1 h THR 56 CO 0.37 0.00 -2.38 0.49 -0.25 0.00 0.00 175.52 173.76 3hk1 n PHE 57 N -2.70 0.00 -3.64 4.73 3.01 -1.26 -5.02 117.46 112.57 3hk1 n PHE 57 Ca -0.01 0.00 -0.12 0.00 1.01 0.00 0.00 57.45 58.33 3hk1 n PHE 57 Cb 0.12 -0.99 -0.07 0.00 -0.01 0.00 0.00 39.48 38.53 3hk1 n PHE 57 CO 0.00 0.00 0.00 0.21 1.01 0.00 0.00 176.76 177.98 3hk1 s LYS 58 N -2.49 0.78 -0.08 -1.08 2.47 -1.17 -5.14 119.74 113.03 3hk1 s LYS 58 Ca -0.11 1.05 0.03 0.00 -1.56 0.00 0.00 55.97 55.37 3hk1 s LYS 58 Cb 0.06 0.32 0.01 0.00 -1.46 0.00 0.00 37.83 36.76 3hk1 s LYS 58 CO 0.81 -0.11 -0.16 -0.80 0.16 0.00 0.00 175.35 175.25 3hk1 s ASN 59 N 0.76 2.17 0.11 1.43 0.01 -1.26 -1.55 114.94 116.61 3hk1 s ASN 59 Ca -0.03 -0.38 0.05 0.00 -0.71 0.00 0.00 52.86 51.79 3hk1 s ASN 59 Cb -0.05 -1.00 -0.04 0.00 0.41 0.00 0.00 41.25 40.57 3hk1 s ASN 59 CO -0.05 0.07 -0.13 0.42 -1.51 0.00 0.00 177.10 175.90 3hk1 s THR 60 N 0.56 1.19 -0.14 1.60 -4.23 -0.11 -4.99 115.64 109.52 3hk1 s THR 60 Ca -0.16 -1.66 -0.11 0.00 -1.18 0.00 0.00 61.69 58.58 3hk1 s THR 60 Cb -0.16 -1.44 0.04 0.00 1.34 0.00 0.00 72.50 72.28 3hk1 s THR 60 CO 0.05 -0.45 0.36 -0.70 -0.54 0.00 0.00 174.62 173.35 3hk1 s GLU 61 N -2.64 0.39 -0.00 3.99 2.12 -1.26 -1.16 118.70 120.14 3hk1 s GLU 61 Ca 0.07 0.59 0.05 0.00 0.36 0.00 0.00 54.97 56.04 3hk1 s GLU 61 Cb -0.05 0.11 -0.01 0.00 0.26 0.00 0.00 34.13 34.44 3hk1 s GLU 61 CO 0.02 -0.09 -0.16 0.96 -0.54 0.00 0.00 175.26 175.45 3hk1 s ILE 62 N 0.64 1.27 -0.07 -3.70 -4.36 -0.48 -5.00 121.20 109.50 3hk1 s ILE 62 Ca -0.04 -0.75 0.02 0.00 -0.26 0.00 0.00 60.65 59.63 3hk1 s ILE 62 Cb -0.05 -1.07 0.01 0.00 1.25 0.00 0.00 42.46 42.60 3hk1 s ILE 62 CO -0.04 0.30 -0.14 -0.44 0.24 0.00 0.00 174.94 174.87 3hk1 s SER 63 N -0.52 1.95 0.20 4.36 0.01 -1.26 -1.00 113.70 117.44 3hk1 s SER 63 Ca 0.06 -0.33 -0.18 0.00 1.31 0.00 0.00 55.95 56.81 3hk1 s SER 63 Cb -0.06 -0.90 0.03 0.00 0.21 0.00 0.00 66.02 65.29 3hk1 s SER 63 CO -0.00 0.05 0.53 0.72 0.41 0.00 0.00 173.24 174.95 3hk1 s PHE 64 N 0.64 -0.11 0.04 2.43 -0.71 -0.00 -4.97 117.98 115.28 3hk1 s PHE 64 Ca -0.15 -0.23 0.04 0.00 -1.04 0.00 0.00 56.93 55.55 3hk1 s PHE 64 Cb -0.16 0.40 -0.04 0.00 -1.21 0.00 0.00 43.02 42.02 3hk1 s PHE 64 CO 0.04 -0.93 -0.04 0.15 -1.34 0.00 0.00 175.22 173.10 3hk1 s LYS 65 N -3.88 2.57 0.25 1.99 1.02 -1.26 -0.54 119.74 119.89 3hk1 s LYS 65 Ca 0.10 -0.76 -0.31 0.00 0.02 0.00 0.00 55.97 55.02 3hk1 s LYS 65 Cb -0.01 -2.53 -0.13 0.00 -0.52 0.00 0.00 37.83 34.64 3hk1 s LYS 65 CO -0.02 0.58 1.51 1.28 -0.92 0.00 0.00 175.35 177.78 3hk1 n LEU 66 N 1.16 3.63 -0.22 3.17 4.77 -1.26 -2.39 117.00 125.85 3hk1 n LEU 66 Ca -0.14 1.14 -0.03 0.00 -0.03 0.00 0.00 56.01 56.95 3hk1 n LEU 66 Cb 0.52 -1.50 -0.01 0.00 -2.33 0.00 0.00 43.42 40.10 3hk1 n LEU 66 CO 0.34 -0.20 -0.03 0.61 -1.33 0.00 0.00 177.39 176.78 3hk1 n GLY 67 N 2.32 0.53 3.18 -0.72 0.00 0.49 -4.99 105.19 106.00 3hk1 n GLY 67 Ca 0.11 -0.19 -0.34 0.00 0.00 0.00 0.00 46.02 45.60 3hk1 n GLY 67 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3hk1 s VAL 68 N -1.80 2.48 0.37 1.61 1.01 -1.01 -4.98 120.40 118.08 3hk1 s VAL 68 Ca 0.00 -0.85 -0.28 0.00 0.00 0.00 0.00 61.98 60.85 3hk1 s VAL 68 Cb 0.00 -2.10 -0.11 0.00 0.00 0.00 0.00 36.38 34.17 3hk1 s VAL 68 CO 0.00 0.46 1.46 1.21 0.00 0.00 0.00 175.10 178.23 3hk1 n GLU 69 N 4.67 2.59 -4.00 2.72 2.13 -1.26 -4.64 120.64 122.85 3hk1 n GLU 69 Ca -0.20 0.91 -0.08 0.00 0.66 0.00 0.00 57.16 58.45 3hk1 n GLU 69 Cb 0.50 -2.62 -0.10 0.00 0.27 0.00 0.00 31.44 29.49 3hk1 n GLU 69 CO 0.00 0.00 0.00 -0.59 -0.41 0.00 0.00 177.13 176.13 3hk1 s PHE 70 N -1.10 0.33 0.12 4.31 -0.71 -0.04 -4.97 117.98 115.91 3hk1 s PHE 70 Ca 0.54 -0.72 -0.23 0.00 -1.04 0.00 0.00 56.93 55.47 3hk1 s PHE 70 Cb -0.49 -0.24 -0.07 0.00 -1.21 0.00 0.00 43.02 41.01 3hk1 s PHE 70 CO 0.63 -0.34 0.71 -0.51 -1.34 0.00 0.00 175.22 174.38 3hk1 s ASP 71 N -2.28 7.26 -0.01 1.98 1.01 -1.26 -0.46 116.67 122.90 3hk1 s ASP 71 Ca -0.03 1.49 -0.01 0.00 0.71 0.00 0.00 52.55 54.72 3hk1 s ASP 71 Cb 0.00 -2.45 0.01 0.00 1.01 0.00 0.00 42.92 41.49 3hk1 s ASP 71 CO -0.06 0.20 0.03 -0.70 0.21 0.00 0.00 175.17 174.85 3hk1 s GLU 72 N -0.96 0.03 -0.30 8.23 2.12 -0.41 -4.94 118.70 122.47 3hk1 s GLU 72 Ca 0.34 0.08 -0.11 0.00 0.36 0.00 0.00 54.97 55.63 3hk1 s GLU 72 Cb -0.22 -0.03 -0.04 0.00 0.26 0.00 0.00 34.13 34.11 3hk1 s GLU 72 CO 0.23 -0.03 0.20 0.42 -0.54 0.00 0.00 175.26 175.54 3hk1 s ILE 73 N 0.21 5.24 0.83 -3.70 -1.09 -1.26 -0.71 121.20 120.72 3hk1 s ILE 73 Ca -0.02 0.01 -0.12 0.00 -2.23 0.00 0.00 60.65 58.29 3hk1 s ILE 73 Cb -0.02 -3.56 0.09 0.00 -1.58 0.00 0.00 42.46 37.38 3hk1 s ILE 73 CO -0.01 0.16 1.18 0.42 -1.23 0.00 0.00 174.94 175.47 3hk1 s THR 74 N 1.74 2.00 0.41 2.92 -4.23 -0.03 -4.89 115.64 113.57 3hk1 s THR 74 Ca 0.07 0.00 0.09 0.00 -1.18 0.00 0.00 61.69 60.66 3hk1 s THR 74 Cb -0.16 -2.97 0.29 0.00 1.34 0.00 0.00 72.50 70.99 3hk1 s THR 74 CO 0.10 0.00 2.03 0.00 -0.54 0.00 0.00 174.62 176.21 3hk1 h ALA 75 N -1.14 1.79 -0.31 3.99 0.00 -1.98 -0.30 119.26 121.31 3hk1 h ALA 75 Ca -0.46 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.42 3hk1 h ALA 75 Cb 1.33 -0.15 0.00 0.00 0.00 0.00 0.00 17.79 18.97 3hk1 h ALA 75 CO 0.64 0.15 0.00 -0.40 0.00 0.00 0.00 179.25 179.64 3hk1 n ASP 76 N -4.47 1.96 -1.59 0.00 5.75 -1.26 -4.93 116.55 112.01 3hk1 n ASP 76 Ca 0.06 -2.07 -0.12 0.00 -0.01 0.00 0.00 54.79 52.65 3hk1 n ASP 76 Cb 0.16 -0.28 0.01 0.00 -1.03 0.00 0.00 41.12 39.98 3hk1 n ASP 76 CO 0.00 0.00 0.00 0.47 -0.11 0.00 0.00 177.20 177.56 3hk1 n ASP 77 N 0.43 -3.92 -4.81 -1.12 8.00 -0.12 -4.99 116.55 110.02 3hk1 n ASP 77 Ca 0.11 -0.10 -0.37 0.00 0.71 0.00 0.00 54.79 55.13 3hk1 n ASP 77 Cb 0.34 -2.93 -0.06 0.00 -0.02 0.00 0.00 41.12 38.45 3hk1 n ASP 77 CO 0.00 0.00 0.00 -0.13 -0.39 0.00 0.00 177.20 176.68 3hk1 s ARG 78 N -4.94 4.28 -0.37 -1.24 0.52 -1.26 -4.84 118.95 111.10 3hk1 s ARG 78 Ca 0.10 0.86 -0.17 0.00 -0.52 0.00 0.00 55.73 56.00 3hk1 s ARG 78 Cb -0.05 -3.06 0.00 0.00 0.52 0.00 0.00 34.95 32.36 3hk1 s ARG 78 CO 0.13 0.50 0.47 0.21 0.02 0.00 0.00 175.30 176.64 3hk1 s LYS 79 N -1.57 3.48 0.27 3.54 2.20 -1.26 -0.85 119.74 125.55 3hk1 s LYS 79 Ca 0.37 -0.35 0.08 0.00 -0.36 0.00 0.00 55.97 55.71 3hk1 s LYS 79 Cb -0.19 -3.85 -0.06 0.00 -1.51 0.00 0.00 37.83 32.23 3hk1 s LYS 79 CO 0.22 -0.69 -0.09 0.14 -0.36 0.00 0.00 175.35 174.56 3hk1 s VAL 80 N 2.29 1.80 -0.24 4.02 -7.23 0.11 -4.78 120.40 116.37 3hk1 s VAL 80 Ca 0.16 -2.18 -0.10 0.00 -1.81 0.00 0.00 61.98 58.05 3hk1 s VAL 80 Cb -0.16 -2.36 -0.05 0.00 0.56 0.00 0.00 36.38 34.37 3hk1 s VAL 80 CO 0.13 -0.37 0.16 -0.54 -0.31 0.00 0.00 175.10 174.18 3hk1 s LYS 81 N -3.68 4.06 0.04 4.82 -0.14 -0.09 -1.29 119.74 123.46 3hk1 s LYS 81 Ca 0.28 -0.28 0.07 0.00 -1.36 0.00 0.00 55.97 54.69 3hk1 s LYS 81 Cb 0.02 -3.54 -0.03 0.00 -1.68 0.00 0.00 37.83 32.60 3hk1 s LYS 81 CO 0.11 0.05 -0.18 -1.12 -0.76 0.00 0.00 175.35 173.45 3hk1 s SER 82 N 1.08 3.80 -0.04 2.83 0.01 0.40 -0.69 113.70 121.09 3hk1 s SER 82 Ca 0.07 -0.42 0.01 0.00 1.31 0.00 0.00 55.95 56.92 3hk1 s SER 82 Cb -0.14 -0.62 0.02 0.00 0.21 0.00 0.00 66.02 65.50 3hk1 s SER 82 CO 0.05 0.26 -0.03 -0.63 0.41 0.00 0.00 173.24 173.30 3hk1 s ILE 83 N -0.92 0.38 -0.10 1.44 1.01 -0.79 -0.86 121.20 121.36 3hk1 s ILE 83 Ca 0.14 -0.05 0.04 0.00 0.00 0.00 0.00 60.65 60.79 3hk1 s ILE 83 Cb -0.10 -0.43 -0.00 0.00 0.01 0.00 0.00 42.46 41.94 3hk1 s ILE 83 CO 0.05 0.18 -0.24 -0.63 0.00 0.00 0.00 174.94 174.31 3hk1 s ILE 84 N 0.88 2.07 0.22 2.92 1.01 -1.26 -1.35 121.20 125.68 3hk1 s ILE 84 Ca -0.10 -1.02 0.06 0.00 0.00 0.00 0.00 60.65 59.59 3hk1 s ILE 84 Cb -0.13 -1.78 -0.05 0.00 0.01 0.00 0.00 42.46 40.50 3hk1 s ILE 84 CO -0.01 0.56 -0.09 0.42 0.00 0.00 0.00 174.94 175.82 3hk1 s THR 85 N 0.34 1.50 -0.36 2.92 -4.23 -0.12 -0.38 115.64 115.31 3hk1 s THR 85 Ca -0.19 -2.13 -0.09 0.00 -1.18 0.00 0.00 61.69 58.09 3hk1 s THR 85 Cb -0.18 -2.16 0.03 0.00 1.34 0.00 0.00 72.50 71.53 3hk1 s THR 85 CO 0.09 -0.50 0.17 -0.22 -0.54 0.00 0.00 174.62 173.62 3hk1 s LEU 86 N -3.32 4.59 -0.26 4.79 2.96 -1.26 -0.32 118.68 125.87 3hk1 s LEU 86 Ca 0.24 -1.04 -0.04 0.00 -0.22 0.00 0.00 54.13 53.07 3hk1 s LEU 86 Cb 0.02 -1.97 0.09 0.00 0.50 0.00 0.00 46.19 44.82 3hk1 s LEU 86 CO 0.07 -0.37 0.11 -0.62 -1.32 0.00 0.00 176.35 174.23 3hk1 s ASP 87 N 1.50 3.26 -0.98 3.68 2.15 -0.25 -4.75 116.67 121.28 3hk1 s ASP 87 Ca 0.01 -1.13 0.00 0.00 0.43 0.00 0.00 52.55 51.86 3hk1 s ASP 87 Cb -0.19 -0.41 0.00 0.00 -0.30 0.00 0.00 42.92 42.02 3hk1 s ASP 87 CO 0.05 -0.40 0.00 0.61 -0.17 0.00 0.00 175.17 175.26 3hk1 n GLY 88 N 5.19 0.17 3.06 2.66 0.00 -1.26 -2.09 105.19 112.93 3hk1 n GLY 88 Ca -0.06 -0.45 0.00 0.00 0.00 0.00 0.00 46.02 45.51 3hk1 n GLY 88 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3hk1 n GLY 89 N -1.13 1.14 3.91 -0.02 0.00 -1.26 -5.03 105.19 102.80 3hk1 n GLY 89 Ca -0.13 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.58 3hk1 n GLY 89 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3hk1 s ALA 90 N -3.75 3.97 -0.27 4.61 0.00 -0.89 -4.69 121.76 120.74 3hk1 s ALA 90 Ca 0.00 -0.78 -0.21 0.00 0.00 0.00 0.00 51.96 50.97 3hk1 s ALA 90 Cb 0.00 -1.89 -0.01 0.00 0.00 0.00 0.00 23.12 21.22 3hk1 s ALA 90 CO 0.00 0.78 0.68 -0.51 0.00 0.00 0.00 175.76 176.71 3hk1 s LEU 91 N -2.34 4.09 -0.22 0.00 1.43 0.10 -1.09 118.68 120.64 3hk1 s LEU 91 Ca 0.33 0.68 -0.03 0.00 -1.03 0.00 0.00 54.13 54.08 3hk1 s LEU 91 Cb -0.13 -2.92 0.00 0.00 0.03 0.00 0.00 46.19 43.17 3hk1 s LEU 91 CO 0.25 -0.45 -0.06 -0.69 0.23 0.00 0.00 176.35 175.63 3hk1 s VAL 92 N 2.64 3.17 -0.17 -1.59 1.01 0.57 -0.08 120.40 125.95 3hk1 s VAL 92 Ca 0.28 -0.65 -0.04 0.00 0.00 0.00 0.00 61.98 61.57 3hk1 s VAL 92 Cb -0.15 -2.47 -0.03 0.00 0.00 0.00 0.00 36.38 33.73 3hk1 s VAL 92 CO 0.10 0.38 -0.02 -1.58 0.00 0.00 0.00 175.10 173.98 3hk1 s GLN 93 N 1.43 3.67 -0.18 2.72 0.74 0.71 -0.94 119.66 127.81 3hk1 s GLN 93 Ca 0.05 -0.51 -0.03 0.00 0.05 0.00 0.00 55.36 54.92 3hk1 s GLN 93 Cb -0.15 -2.99 -0.02 0.00 1.10 0.00 0.00 33.01 30.95 3hk1 s GLN 93 CO -0.04 0.15 -0.07 0.08 -0.55 0.00 0.00 175.29 174.86 3hk1 s VAL 94 N 0.61 3.41 -0.17 1.34 1.01 -0.46 -0.10 120.40 126.05 3hk1 s VAL 94 Ca -0.01 -0.51 -0.04 0.00 0.00 0.00 0.00 61.98 61.41 3hk1 s VAL 94 Cb -0.14 -2.50 -0.03 0.00 0.00 0.00 0.00 36.38 33.71 3hk1 s VAL 94 CO 0.02 0.47 -0.02 -1.10 0.00 0.00 0.00 175.10 174.48 3hk1 s GLN 95 N 0.83 3.71 -0.05 2.72 -0.21 -0.09 -1.88 119.66 124.70 3hk1 s GLN 95 Ca -0.02 -0.49 0.05 0.00 0.02 0.00 0.00 55.36 54.92 3hk1 s GLN 95 Cb -0.15 -2.99 -0.01 0.00 1.00 0.00 0.00 33.01 30.87 3hk1 s GLN 95 CO 0.01 0.21 -0.21 0.15 -2.12 0.00 0.00 175.29 173.33 3hk1 s LYS 96 N 0.45 2.17 -0.24 2.91 1.02 0.13 -1.52 119.74 124.66 3hk1 s LYS 96 Ca -0.02 -0.76 -0.26 0.00 0.02 0.00 0.00 55.97 54.95 3hk1 s LYS 96 Cb -0.14 -1.86 0.09 0.00 -0.52 0.00 0.00 37.83 35.40 3hk1 s LYS 96 CO 0.02 0.31 0.84 1.67 -0.92 0.00 0.00 175.35 177.28 3hk1 s TRP 97 N -0.06 -0.64 -1.53 3.18 -2.14 -0.79 -0.91 118.94 116.04 3hk1 s TRP 97 Ca -0.04 1.49 -0.15 0.00 2.66 0.00 0.00 56.10 60.06 3hk1 s TRP 97 Cb -0.13 0.33 0.11 0.00 -3.10 0.00 0.00 33.47 30.69 3hk1 s TRP 97 CO 0.03 -0.35 0.75 -0.25 -2.66 0.00 0.00 176.95 174.47 3hk1 n ASP 98 N 2.18 -3.86 -0.16 -2.66 8.00 -1.26 0.05 116.55 118.84 3hk1 n ASP 98 Ca -0.14 -0.76 -0.02 0.00 0.71 0.00 0.00 54.79 54.58 3hk1 n ASP 98 Cb 0.56 -3.15 -0.01 0.00 -0.02 0.00 0.00 41.12 38.50 3hk1 n ASP 98 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3hk1 n GLY 99 N -1.40 0.44 3.75 0.44 0.00 -1.26 -5.01 105.19 102.15 3hk1 n GLY 99 Ca 0.04 -0.11 -0.23 0.00 0.00 0.00 0.00 46.02 45.72 3hk1 n GLY 99 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3hk1 s LYS 100 N -1.39 2.36 -0.00 1.61 1.02 0.11 -5.15 119.74 118.29 3hk1 s LYS 100 Ca 0.00 -1.62 -0.16 0.00 0.02 0.00 0.00 55.97 54.21 3hk1 s LYS 100 Cb 0.00 -2.15 0.03 0.00 -0.52 0.00 0.00 37.83 35.18 3hk1 s LYS 100 CO 0.00 0.01 0.33 -1.54 -0.92 0.00 0.00 175.35 173.23 3hk1 s SER 101 N -3.90 -0.20 0.03 2.83 1.04 -1.26 -1.89 113.70 110.35 3hk1 s SER 101 Ca 0.40 0.06 -0.00 0.00 0.48 0.00 0.00 55.95 56.89 3hk1 s SER 101 Cb -0.01 0.33 -0.02 0.00 0.10 0.00 0.00 66.02 66.42 3hk1 s SER 101 CO 0.23 -0.50 -0.03 0.28 0.98 0.00 0.00 173.24 174.21 3hk1 s THR 102 N -1.60 0.15 -0.08 2.02 -1.32 -0.58 -4.65 115.64 109.59 3hk1 s THR 102 Ca -0.12 -1.10 0.05 0.00 -1.21 0.00 0.00 61.69 59.31 3hk1 s THR 102 Cb -0.04 -0.53 -0.00 0.00 -1.51 0.00 0.00 72.50 70.42 3hk1 s THR 102 CO 0.03 -0.60 -0.24 -0.89 -2.21 0.00 0.00 174.62 170.71 3hk1 s THR 103 N -1.96 1.99 -0.24 5.08 2.01 -0.54 -0.92 115.64 121.07 3hk1 s THR 103 Ca -0.11 -1.01 0.00 0.00 0.31 0.00 0.00 61.69 60.89 3hk1 s THR 103 Cb -0.06 -1.71 0.03 0.00 0.01 0.00 0.00 72.50 70.77 3hk1 s THR 103 CO -0.03 0.55 -0.10 -0.63 -0.69 0.00 0.00 174.62 173.72 3hk1 s ILE 104 N 0.13 2.52 -0.18 1.82 1.09 0.85 -0.52 121.20 126.90 3hk1 s ILE 104 Ca -0.12 -1.16 -0.07 0.00 -1.10 0.00 0.00 60.65 58.20 3hk1 s ILE 104 Cb -0.16 -2.28 -0.04 0.00 -1.06 0.00 0.00 42.46 38.92 3hk1 s ILE 104 CO 0.06 0.21 0.04 -0.75 -0.10 0.00 0.00 174.94 174.41 3hk1 s LYS 105 N 1.26 3.87 -0.22 2.79 2.20 0.43 -0.21 119.74 129.87 3hk1 s LYS 105 Ca -0.01 -0.40 -0.03 0.00 -0.36 0.00 0.00 55.97 55.17 3hk1 s LYS 105 Cb -0.17 -3.16 -0.00 0.00 -1.51 0.00 0.00 37.83 33.00 3hk1 s LYS 105 CO -0.06 0.22 -0.06 1.03 -0.36 0.00 0.00 175.35 176.12 3hk1 s ARG 106 N 0.49 3.29 0.12 4.03 0.52 0.88 -0.87 118.95 127.40 3hk1 s ARG 106 Ca 0.02 -0.68 0.06 0.00 -0.52 0.00 0.00 55.73 54.61 3hk1 s ARG 106 Cb -0.13 -2.97 -0.04 0.00 0.52 0.00 0.00 34.95 32.33 3hk1 s ARG 106 CO 0.01 -0.22 -0.15 -1.59 0.02 0.00 0.00 175.30 173.38 3hk1 s LYS 107 N 1.45 1.02 -0.15 3.54 -2.85 -0.10 -0.72 119.74 121.92 3hk1 s LYS 107 Ca 0.05 -1.21 -0.13 0.00 -1.00 0.00 0.00 55.97 53.68 3hk1 s LYS 107 Cb -0.14 -0.94 -0.05 0.00 -2.06 0.00 0.00 37.83 34.64 3hk1 s LYS 107 CO -0.04 0.18 0.26 1.03 0.10 0.00 0.00 175.35 176.88 3hk1 s ARG 108 N -2.55 4.13 -0.25 1.78 1.81 -1.26 -0.38 118.95 122.24 3hk1 s ARG 108 Ca 0.08 0.04 -0.03 0.00 -1.72 0.00 0.00 55.73 54.10 3hk1 s ARG 108 Cb -0.06 -3.38 0.10 0.00 -0.45 0.00 0.00 34.95 31.16 3hk1 s ARG 108 CO 0.03 0.34 0.18 0.34 -0.68 0.00 0.00 175.30 175.52 3hk1 s ASP 109 N 0.16 2.37 1.49 0.23 -1.08 -0.55 -4.97 116.67 114.32 3hk1 s ASP 109 Ca 0.15 -0.78 0.00 0.00 -0.52 0.00 0.00 52.55 51.40 3hk1 s ASP 109 Cb -0.13 0.04 0.00 0.00 -1.46 0.00 0.00 42.92 41.37 3hk1 s ASP 109 CO 0.04 -0.38 0.00 0.61 0.52 0.00 0.00 175.17 175.95 3hk1 n GLY 110 N 5.29 3.28 0.49 2.66 0.00 -1.26 -1.27 105.19 114.37 3hk1 n GLY 110 Ca -0.05 -0.15 0.03 0.00 0.00 0.00 0.00 46.02 45.84 3hk1 n GLY 110 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 3hk1 n ASP 111 N 3.40 1.37 -4.68 1.61 5.68 -1.26 -4.90 116.55 117.77 3hk1 n ASP 111 Ca 0.00 -2.06 -0.28 0.00 -0.50 0.00 0.00 54.79 51.95 3hk1 n ASP 111 Cb 0.00 -0.23 -0.08 0.00 -1.14 0.00 0.00 41.12 39.67 3hk1 n ASP 111 CO 0.00 0.00 0.00 -0.54 -1.33 0.00 0.00 177.20 175.33 3hk1 s LYS 112 N -1.67 2.48 -0.28 0.11 -0.14 -0.40 -4.31 119.74 115.53 3hk1 s LYS 112 Ca 0.14 -0.99 -0.05 0.00 -1.36 0.00 0.00 55.97 53.71 3hk1 s LYS 112 Cb 0.08 -2.44 0.01 0.00 -1.68 0.00 0.00 37.83 33.80 3hk1 s LYS 112 CO 0.08 0.49 0.03 -1.17 -0.76 0.00 0.00 175.35 174.02 3hk1 s LEU 113 N -2.72 3.61 -0.23 3.17 0.20 -0.15 -1.48 118.68 121.07 3hk1 s LEU 113 Ca 0.27 -0.76 -0.09 0.00 0.69 0.00 0.00 54.13 54.25 3hk1 s LEU 113 Cb -0.10 -1.80 -0.04 0.00 -0.43 0.00 0.00 46.19 43.81 3hk1 s LEU 113 CO 0.19 -0.17 0.11 -0.69 -0.29 0.00 0.00 176.35 175.50 3hk1 s VAL 114 N 1.44 4.84 -0.26 1.68 1.01 0.49 -0.20 120.40 129.40 3hk1 s VAL 114 Ca 0.02 0.00 -0.04 0.00 0.00 0.00 0.00 61.98 61.96 3hk1 s VAL 114 Cb -0.17 -3.25 0.02 0.00 0.00 0.00 0.00 36.38 32.98 3hk1 s VAL 114 CO 0.00 0.36 -0.00 -0.69 0.00 0.00 0.00 175.10 174.76 3hk1 s VAL 115 N 1.16 3.35 -0.23 2.92 1.01 0.11 -0.93 120.40 127.80 3hk1 s VAL 115 Ca 0.06 -0.84 -0.04 0.00 0.00 0.00 0.00 61.98 61.16 3hk1 s VAL 115 Cb -0.14 -2.69 -0.00 0.00 0.00 0.00 0.00 36.38 33.54 3hk1 s VAL 115 CO 0.04 0.18 -0.03 -1.61 0.00 0.00 0.00 175.10 173.69 3hk1 s GLU 116 N 1.41 3.32 -0.17 2.72 2.02 -0.05 -0.54 118.70 127.41 3hk1 s GLU 116 Ca 0.02 -0.67 -0.04 0.00 0.02 0.00 0.00 54.97 54.30 3hk1 s GLU 116 Cb -0.17 -3.06 -0.03 0.00 0.10 0.00 0.00 34.13 30.98 3hk1 s GLU 116 CO -0.02 -0.24 -0.03 0.00 0.02 0.00 0.00 175.26 174.99 3hk1 s VAL 118 N 0.52 0.88 -0.03 0.00 1.01 0.32 -0.38 120.40 122.72 3hk1 s VAL 118 Ca -0.03 -0.36 -0.01 0.00 0.00 0.00 0.00 61.98 61.58 3hk1 s VAL 118 Cb -0.14 -0.81 0.03 0.00 0.00 0.00 0.00 36.38 35.46 3hk1 s VAL 118 CO 0.03 0.29 0.05 -0.32 0.00 0.00 0.00 175.10 175.14 3hk1 s MET 119 N 0.53 -0.04 -1.58 2.72 1.75 -0.25 -1.47 119.30 120.96 3hk1 s MET 119 Ca -0.09 0.26 -0.06 0.00 -1.25 0.00 0.00 55.69 54.54 3hk1 s MET 119 Cb -0.13 -0.30 0.06 0.00 2.84 0.00 0.00 34.83 37.30 3hk1 s MET 119 CO 0.02 -0.21 0.32 1.63 -0.65 0.00 0.00 175.02 176.13 3hk1 n LYS 120 N 4.47 -1.93 -0.88 4.11 4.76 -1.26 -0.60 118.16 126.83 3hk1 n LYS 120 Ca -0.22 0.23 0.00 0.00 -2.87 0.00 0.00 58.31 55.45 3hk1 n LYS 120 Cb 0.50 -4.24 0.00 0.00 -1.84 0.00 0.00 35.03 29.45 3hk1 n LYS 120 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 3hk1 n GLY 121 N -2.02 0.61 3.64 0.72 0.00 -1.26 -4.99 105.19 101.89 3hk1 n GLY 121 Ca -0.20 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.42 3hk1 n GLY 121 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3hk1 s VAL 122 N -2.76 5.06 -0.09 1.61 1.01 0.23 -5.07 120.40 120.38 3hk1 s VAL 122 Ca 0.00 0.99 0.04 0.00 0.00 0.00 0.00 61.98 63.02 3hk1 s VAL 122 Cb 0.00 -3.87 -0.00 0.00 0.00 0.00 0.00 36.38 32.51 3hk1 s VAL 122 CO 0.00 0.11 -0.24 -0.89 0.00 0.00 0.00 175.10 174.08 3hk1 s THR 123 N 2.08 2.07 -0.04 3.92 2.01 -1.26 -1.09 115.64 123.33 3hk1 s THR 123 Ca 0.24 -1.03 -0.00 0.00 0.31 0.00 0.00 61.69 61.21 3hk1 s THR 123 Cb -0.16 -1.78 -0.03 0.00 0.01 0.00 0.00 72.50 70.54 3hk1 s THR 123 CO 0.09 0.56 0.01 -0.55 -0.69 0.00 0.00 174.62 174.05 3hk1 s SER 124 N 0.22 5.24 -0.13 3.53 0.15 0.49 -4.72 113.70 118.48 3hk1 s SER 124 Ca -0.15 0.08 0.01 0.00 0.70 0.00 0.00 55.95 56.59 3hk1 s SER 124 Cb -0.17 -1.44 0.02 0.00 -1.71 0.00 0.00 66.02 62.72 3hk1 s SER 124 CO 0.08 0.32 -0.17 -0.89 1.20 0.00 0.00 173.24 173.78 3hk1 s THR 125 N -1.01 1.71 -0.12 6.45 2.01 -0.32 -0.84 115.64 123.52 3hk1 s THR 125 Ca 0.17 -0.75 0.01 0.00 0.31 0.00 0.00 61.69 61.43 3hk1 s THR 125 Cb -0.11 -1.55 0.02 0.00 0.01 0.00 0.00 72.50 70.86 3hk1 s THR 125 CO 0.07 0.48 -0.13 -0.13 -0.69 0.00 0.00 174.62 174.22 3hk1 s ARG 126 N 1.11 2.04 -0.11 4.92 0.52 0.30 -0.53 118.95 127.20 3hk1 s ARG 126 Ca -0.02 -0.48 -0.02 0.00 -0.52 0.00 0.00 55.73 54.69 3hk1 s ARG 126 Cb -0.14 -1.84 -0.03 0.00 0.52 0.00 0.00 34.95 33.46 3hk1 s ARG 126 CO -0.05 -0.15 -0.03 0.08 0.02 0.00 0.00 175.30 175.17 3hk1 s VAL 127 N 1.27 4.04 0.18 3.52 1.01 -0.41 0.10 120.40 130.11 3hk1 s VAL 127 Ca -0.01 -0.33 0.11 0.00 0.00 0.00 0.00 61.98 61.75 3hk1 s VAL 127 Cb -0.14 -2.72 -0.04 0.00 0.00 0.00 0.00 36.38 33.48 3hk1 s VAL 127 CO -0.05 0.56 -0.25 -0.31 0.00 0.00 0.00 175.10 175.05 3hk1 s TYR 128 N -0.38 2.30 0.25 5.22 1.51 0.71 -0.14 117.35 126.83 3hk1 s TYR 128 Ca 0.06 -0.36 0.05 0.00 -1.01 0.00 0.00 57.07 55.81 3hk1 s TYR 128 Cb -0.12 -1.16 -0.05 0.00 -0.11 0.00 0.00 41.96 40.51 3hk1 s TYR 128 CO 0.02 0.47 -0.03 -1.83 -1.11 0.00 0.00 175.55 173.07 3hk1 s GLU 129 N -2.54 1.41 0.33 -0.62 -1.05 -0.40 -0.98 118.70 114.86 3hk1 s GLU 129 Ca 0.19 -1.71 -0.29 0.00 -0.15 0.00 0.00 54.97 53.01 3hk1 s GLU 129 Cb -0.08 -0.84 -0.11 0.00 -0.44 0.00 0.00 34.13 32.65 3hk1 s GLU 129 CO 0.09 -0.03 1.52 1.03 0.95 0.00 0.00 175.26 178.82 3hk1 s ARG 130 N -3.80 4.14 0.00 -4.83 0.52 -1.26 0.07 118.95 113.79 3hk1 s ARG 130 Ca 0.28 2.54 0.19 0.00 -0.52 0.00 0.00 55.73 58.22 3hk1 s ARG 130 Cb 0.05 -3.01 1.15 0.00 0.52 0.00 0.00 34.95 33.66 3hk1 s ARG 130 CO 0.10 -0.55 1.54 0.00 0.02 0.00 0.00 175.30 176.41