#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3hix s PHE 36 N 0.00 -0.13 -0.06 0.00 -0.71 -1.26 -4.56 117.98 111.27 3hix s PHE 36 Ca 0.00 -0.06 0.01 0.00 -1.04 0.00 0.00 56.93 55.84 3hix s PHE 36 Cb 0.00 0.14 -0.03 0.00 -1.21 0.00 0.00 43.02 41.91 3hix s PHE 36 CO 0.00 -0.56 -0.05 0.99 -1.34 0.00 0.00 175.22 174.26 3hix s THR 37 N -2.93 3.81 -0.15 -4.49 2.01 -0.52 -5.00 115.64 108.38 3hix s THR 37 Ca -0.02 -0.49 -0.03 0.00 0.31 0.00 0.00 61.69 61.46 3hix s THR 37 Cb 0.00 -2.58 -0.03 0.00 0.01 0.00 0.00 72.50 69.90 3hix s THR 37 CO -0.06 0.56 -0.05 -0.63 -0.69 0.00 0.00 174.62 173.76 3hix s ILE 38 N -0.86 3.80 -0.10 1.82 1.01 -1.26 -0.28 121.20 125.34 3hix s ILE 38 Ca 0.13 -0.39 0.03 0.00 0.00 0.00 0.00 60.65 60.42 3hix s ILE 38 Cb -0.11 -2.65 -0.01 0.00 0.01 0.00 0.00 42.46 39.69 3hix s ILE 38 CO 0.03 0.50 -0.18 -0.76 0.00 0.00 0.00 174.94 174.53 3hix s LEU 39 N 0.33 2.46 -0.35 2.97 1.43 0.87 -4.38 118.68 122.02 3hix s LEU 39 Ca -0.05 -0.39 -0.10 0.00 -1.03 0.00 0.00 54.13 52.56 3hix s LEU 39 Cb -0.14 -1.51 0.01 0.00 0.03 0.00 0.00 46.19 44.58 3hix s LEU 39 CO 0.03 0.21 0.18 -0.62 0.23 0.00 0.00 176.35 176.38 3hix s ASP 40 N 0.06 5.64 0.00 2.29 -1.08 -1.26 -1.85 116.67 120.47 3hix s ASP 40 Ca -0.07 -0.82 0.20 0.00 -0.52 0.00 0.00 52.55 51.34 3hix s ASP 40 Cb -0.15 -2.01 0.53 0.00 -1.46 0.00 0.00 42.92 39.83 3hix s ASP 40 CO 0.05 -0.31 1.44 1.33 0.52 0.00 0.00 175.17 178.20 3hix n VAL 41 N 4.98 0.60 -1.54 1.11 0.24 -0.54 -3.93 118.33 119.25 3hix n VAL 41 Ca -0.13 -0.70 -0.29 0.00 -2.04 0.00 0.00 64.34 61.19 3hix n VAL 41 Cb 0.47 0.56 0.15 0.00 -1.47 0.00 0.00 33.84 33.56 3hix n VAL 41 CO 0.00 0.00 0.00 -0.13 -2.14 0.00 0.00 176.83 174.56 3hix s ARG 42 N -1.40 0.80 0.34 7.34 0.52 -1.26 -2.12 118.95 123.17 3hix s ARG 42 Ca 0.38 0.14 -0.28 0.00 -0.52 0.00 0.00 55.73 55.45 3hix s ARG 42 Cb 0.21 -1.81 -0.12 0.00 0.52 0.00 0.00 34.95 33.74 3hix s ARG 42 CO 0.28 -2.40 1.37 -3.47 0.02 0.00 0.00 175.30 171.10 3hix n ASP 43 N -3.88 3.10 -0.01 0.23 2.03 -1.26 -4.13 116.55 112.63 3hix n ASP 43 Ca 0.09 1.21 0.17 0.00 0.52 0.00 0.00 54.79 56.77 3hix n ASP 43 Cb 0.59 -1.52 0.63 0.00 -0.72 0.00 0.00 41.12 40.10 3hix n ASP 43 CO 0.00 0.00 0.00 -0.09 -1.92 0.00 0.00 177.20 175.19 3hix h ARG 44 N 2.89 0.12 -0.47 -0.67 9.65 -1.95 0.14 114.38 124.09 3hix h ARG 44 Ca -0.47 -0.01 -0.06 0.00 -1.10 0.00 0.00 59.98 58.34 3hix h ARG 44 Cb 1.27 -0.03 -0.02 0.00 -1.39 0.00 0.00 29.97 29.80 3hix h ARG 44 CO 0.65 0.08 0.06 0.66 2.80 0.00 0.00 179.97 184.22 3hix h SER 45 N 0.13 0.69 -0.19 -3.80 4.64 -2.00 -1.30 113.55 111.72 3hix h SER 45 Ca 0.25 -0.13 -0.14 0.00 -0.47 0.00 0.00 61.79 61.30 3hix h SER 45 Cb 0.81 -0.18 0.00 0.00 -0.31 0.00 0.00 62.40 62.72 3hix h SER 45 CO -0.03 0.72 -0.42 0.74 -0.87 0.00 0.00 176.83 176.97 3hix h THR 46 N 0.70 1.33 -0.53 2.95 2.02 -1.11 -3.14 112.91 115.13 3hix h THR 46 Ca 0.15 -1.65 0.08 0.00 0.77 0.00 0.00 66.41 65.76 3hix h THR 46 Cb 0.34 1.89 -0.06 0.00 -1.74 0.00 0.00 68.15 68.57 3hix h THR 46 CO 0.01 0.51 0.18 0.22 0.37 0.00 0.00 175.52 176.81 3hix h TYR 47 N 0.30 0.31 -0.60 3.16 5.03 -0.80 -1.67 116.97 122.70 3hix h TYR 47 Ca 0.00 0.03 0.11 0.00 2.58 0.00 0.00 58.73 61.45 3hix h TYR 47 Cb 1.02 -0.06 -0.04 0.00 1.55 0.00 0.00 36.73 39.20 3hix h TYR 47 CO 0.09 0.08 0.41 -0.91 -1.32 0.00 0.00 178.16 176.51 3hix h ASN 48 N 0.35 0.33 0.73 -2.11 -0.26 -1.21 -1.01 115.58 112.40 3hix h ASN 48 Ca 0.26 0.01 0.00 0.00 -0.56 0.00 0.00 56.30 56.01 3hix h ASN 48 Cb 0.31 -0.06 0.00 0.00 -1.06 0.00 0.00 38.32 37.51 3hix h ASN 48 CO -0.28 0.19 0.00 0.47 -1.06 0.00 0.00 177.43 176.76 3hix n ASP 49 N -4.46 0.00 0.00 5.81 8.00 -0.63 -0.76 116.55 124.50 3hix n ASP 49 Ca 0.10 0.50 0.00 0.00 0.71 0.00 0.00 54.79 56.10 3hix n ASP 49 Cb 0.41 -0.50 0.00 0.00 -0.02 0.00 0.00 41.12 41.01 3hix n ASP 49 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3hix n GLY 50 N 0.67 3.57 3.26 0.44 0.00 -0.39 -4.86 105.19 107.88 3hix n GLY 50 Ca 0.05 -0.34 -0.11 0.00 0.00 0.00 0.00 46.02 45.63 3hix n GLY 50 CO 0.00 0.00 0.00 -2.38 0.00 0.00 0.00 173.32 170.94 3hix s HIS 51 N 0.00 0.91 0.00 1.61 -3.43 -0.10 -4.64 115.29 109.64 3hix s HIS 51 Ca 0.00 -1.19 0.00 0.00 -0.80 0.00 0.00 55.06 53.07 3hix s HIS 51 Cb 0.00 -0.39 0.00 0.00 -1.43 0.00 0.00 32.58 30.76 3hix s HIS 51 CO 0.00 -0.67 0.00 -0.89 -2.00 0.00 0.00 174.74 171.18 3hix n ILE 52 N -0.24 0.00 0.00 -5.38 5.41 -1.26 -0.60 119.36 117.29 3hix n ILE 52 Ca -0.01 0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.74 3hix n ILE 52 Cb 0.65 -0.28 0.00 0.00 -0.71 0.00 0.00 39.64 39.30 3hix n ILE 52 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 3hix n GLY 54 N 0.85 0.00 0.00 7.39 0.00 -1.26 -4.68 105.19 107.48 3hix n GLY 54 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 3hix n GLY 54 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3hix n ALA 55 N 0.18 0.00 -2.43 4.61 0.00 -1.26 -4.69 120.51 116.92 3hix n ALA 55 Ca 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 53.44 53.27 3hix n ALA 55 Cb 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 19.45 19.34 3hix n ALA 55 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3hix s ALA 57 N -3.28 1.50 -0.12 0.00 0.00 -1.26 -4.88 121.76 113.71 3hix s ALA 57 Ca 0.00 -1.36 -0.19 0.00 0.00 0.00 0.00 51.96 50.41 3hix s ALA 57 Cb 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 23.12 23.13 3hix s ALA 57 CO 0.00 0.04 0.47 -2.14 0.00 0.00 0.00 175.76 174.14 3hix s PRO 59 N -3.01 0.68 0.25 0.00 0.02 -1.25 -4.95 135.00 126.73 3hix s PRO 59 Ca 0.12 0.38 -0.11 0.00 0.02 0.00 0.00 61.00 61.41 3hix s PRO 59 Cb -0.03 0.32 0.36 0.00 0.02 0.00 0.00 34.50 35.18 3hix s PRO 59 CO 0.03 -0.14 1.48 -0.89 -0.33 0.00 0.00 177.00 177.15 3hix n ILE 60 N 2.10 -0.44 0.10 2.83 2.08 -0.90 -1.03 119.36 124.10 3hix n ILE 60 Ca -0.16 2.20 0.16 0.00 0.56 0.00 0.00 62.75 65.50 3hix n ILE 60 Cb 0.56 -2.99 0.68 0.00 -0.75 0.00 0.00 39.64 37.14 3hix n ILE 60 CO 0.00 0.00 0.00 -0.33 0.56 0.00 0.00 176.55 176.78 3hix h GLU 61 N 0.00 0.00 -0.12 0.38 3.07 -1.98 -2.69 114.58 113.24 3hix h GLU 61 Ca 0.41 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 59.27 3hix h GLU 61 Cb 0.65 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.56 3hix h GLU 61 CO -0.97 0.00 0.00 -0.25 -1.40 0.00 0.00 179.01 176.39 3hix n ASP 62 N -4.41 2.11 0.14 1.42 8.00 -0.20 -4.83 116.55 118.79 3hix n ASP 62 Ca 0.05 -1.70 -0.16 0.00 0.71 0.00 0.00 54.79 53.69 3hix n ASP 62 Cb 0.42 -0.08 -0.10 0.00 -0.02 0.00 0.00 41.12 41.35 3hix n ASP 62 CO 0.00 0.00 0.00 0.25 -0.39 0.00 0.00 177.20 177.06 3hix h LEU 63 N 1.19 -1.51 -0.67 0.64 5.85 -0.86 -1.00 115.31 118.95 3hix h LEU 63 Ca 0.00 0.15 0.06 0.00 0.84 0.00 0.00 57.88 58.93 3hix h LEU 63 Cb 0.48 0.55 -0.06 0.00 0.37 0.00 0.00 40.66 42.00 3hix h LEU 63 CO 0.00 -0.56 0.37 0.58 -0.34 0.00 0.00 178.44 178.49 3hix h VAL 64 N -0.77 0.96 0.61 1.05 2.07 -1.88 -0.17 116.25 118.12 3hix h VAL 64 Ca -0.02 -0.23 -0.03 0.00 0.82 0.00 0.00 66.70 67.24 3hix h VAL 64 Cb 0.75 0.22 0.00 0.00 -1.52 0.00 0.00 31.29 30.74 3hix h VAL 64 CO -0.24 0.12 -0.32 0.44 0.02 0.00 0.00 177.57 177.60 3hix h ASP 65 N 0.68 -0.77 -0.34 0.57 3.32 -1.87 -0.94 116.42 117.08 3hix h ASP 65 Ca 0.30 0.03 -0.00 0.00 0.02 0.00 0.00 57.03 57.39 3hix h ASP 65 Cb 0.20 0.21 -0.02 0.00 0.22 0.00 0.00 39.33 39.94 3hix h ASP 65 CO -0.19 -0.52 0.21 0.03 -1.72 0.00 0.00 179.24 177.05 3hix h ARG 66 N -0.86 0.46 -0.75 3.56 3.08 -1.00 -2.18 114.38 116.69 3hix h ARG 66 Ca -0.08 -0.04 -0.05 0.00 0.07 0.00 0.00 59.98 59.88 3hix h ARG 66 Cb 0.67 -0.10 -0.03 0.00 0.08 0.00 0.00 29.97 30.59 3hix h ARG 66 CO 0.12 0.34 0.26 0.00 -1.07 0.00 0.00 179.97 179.63 3hix h ALA 67 N 1.09 1.04 0.00 0.04 0.00 -1.05 0.72 119.26 121.11 3hix h ALA 67 Ca 0.12 -0.21 -0.05 0.00 0.00 0.00 0.00 54.91 54.77 3hix h ALA 67 Cb -0.00 -0.29 -0.01 0.00 0.00 0.00 0.00 17.79 17.49 3hix h ALA 67 CO -0.02 0.66 -0.24 0.77 0.00 0.00 0.00 179.25 180.41 3hix h SER 68 N 1.11 0.00 0.13 0.00 0.02 -0.93 0.71 113.55 114.59 3hix h SER 68 Ca 0.25 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.20 3hix h SER 68 Cb 0.26 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.80 3hix h SER 68 CO -0.01 0.24 -1.21 -1.54 -1.14 0.00 0.00 176.83 173.17 3hix n SER 69 N -4.25 0.65 -0.02 3.07 3.41 -0.84 -4.54 113.62 111.11 3hix n SER 69 Ca -0.02 -0.54 0.02 0.00 -0.26 0.00 0.00 58.87 58.07 3hix n SER 69 Cb 0.29 1.14 -0.06 0.00 -0.26 0.00 0.00 64.21 65.32 3hix n SER 69 CO 0.00 0.00 0.00 -1.20 -0.16 0.00 0.00 175.04 173.68 3hix n SER 70 N -1.79 3.10 -4.20 4.04 7.64 0.21 -5.04 113.62 117.58 3hix n SER 70 Ca 0.02 0.00 -0.23 0.00 1.01 0.00 0.00 58.87 59.66 3hix n SER 70 Cb 0.41 1.15 -0.14 0.00 -1.01 0.00 0.00 64.21 64.62 3hix n SER 70 CO 0.00 0.00 0.00 -0.76 -3.01 0.00 0.00 175.04 171.27 3hix s LEU 71 N -3.91 2.16 0.36 -3.43 1.43 0.23 -5.05 118.68 110.47 3hix s LEU 71 Ca -0.03 -0.48 -0.25 0.00 -1.03 0.00 0.00 54.13 52.34 3hix s LEU 71 Cb 0.04 -0.83 -0.10 0.00 0.03 0.00 0.00 46.19 45.33 3hix s LEU 71 CO 0.33 0.12 0.96 -1.83 0.23 0.00 0.00 176.35 176.16 3hix s GLU 72 N -1.10 4.44 0.11 1.70 1.03 -1.26 -4.61 118.70 119.01 3hix s GLU 72 Ca 0.05 1.31 0.16 0.00 0.03 0.00 0.00 54.97 56.51 3hix s GLU 72 Cb -0.08 -2.62 0.68 0.00 -0.80 0.00 0.00 34.13 31.32 3hix s GLU 72 CO 0.01 0.15 1.48 1.63 -1.33 0.00 0.00 175.26 177.20 3hix n LYS 73 N 0.19 0.07 0.00 -4.83 5.02 -1.26 -1.99 118.16 115.36 3hix n LYS 73 Ca 0.04 0.39 0.12 0.00 -2.02 0.00 0.00 58.31 56.83 3hix n LYS 73 Cb 0.51 -1.66 0.25 0.00 -0.02 0.00 0.00 35.03 34.11 3hix n LYS 73 CO 0.00 0.00 0.00 -1.13 -0.52 0.00 0.00 177.40 175.75 3hix n SER 74 N -1.81 0.73 -4.74 4.39 3.41 -1.26 -1.02 113.62 113.33 3hix n SER 74 Ca 0.02 -0.53 -0.41 0.00 -0.26 0.00 0.00 58.87 57.69 3hix n SER 74 Cb 0.14 0.28 -0.03 0.00 -0.26 0.00 0.00 64.21 64.34 3hix n SER 74 CO 0.00 0.00 0.00 -0.60 -0.16 0.00 0.00 175.04 174.28 3hix s ARG 75 N -2.84 4.44 -0.10 4.33 3.52 -0.84 -4.78 118.95 122.68 3hix s ARG 75 Ca 0.15 1.98 -0.29 0.00 -0.13 0.00 0.00 55.73 57.43 3hix s ARG 75 Cb 0.18 -3.21 -0.04 0.00 -1.56 0.00 0.00 34.95 30.32 3hix s ARG 75 CO 0.66 -0.16 1.56 -0.51 -0.81 0.00 0.00 175.30 176.04 3hix s ASP 76 N 0.15 6.68 -0.05 -2.12 1.11 -1.26 -4.40 116.67 116.78 3hix s ASP 76 Ca 0.54 2.02 0.06 0.00 0.18 0.00 0.00 52.55 55.35 3hix s ASP 76 Cb -0.35 -2.53 -0.01 0.00 1.07 0.00 0.00 42.92 41.10 3hix s ASP 76 CO 0.38 -0.95 -0.25 -0.63 1.18 0.00 0.00 175.17 174.91 3hix s ILE 77 N 4.12 2.03 -0.13 0.77 1.01 0.10 -1.44 121.20 127.66 3hix s ILE 77 Ca 0.69 -1.06 0.02 0.00 0.00 0.00 0.00 60.65 60.30 3hix s ILE 77 Cb -0.29 -1.71 0.01 0.00 0.01 0.00 0.00 42.46 40.48 3hix s ILE 77 CO 0.26 0.57 -0.19 -0.31 0.00 0.00 0.00 174.94 175.26 3hix s TYR 78 N -0.24 2.40 0.14 3.97 2.02 0.62 -1.32 117.35 124.94 3hix s TYR 78 Ca -0.01 -1.19 0.11 0.00 -0.37 0.00 0.00 57.07 55.61 3hix s TYR 78 Cb -0.13 -1.67 -0.04 0.00 -0.40 0.00 0.00 41.96 39.72 3hix s TYR 78 CO 0.03 -0.56 -0.25 0.14 -1.57 0.00 0.00 175.55 173.33 3hix s VAL 79 N 0.89 2.38 -0.07 0.71 -7.23 -0.44 -0.09 120.40 116.55 3hix s VAL 79 Ca -0.07 -1.75 -0.09 0.00 -1.81 0.00 0.00 61.98 58.27 3hix s VAL 79 Cb -0.15 -2.07 0.02 0.00 0.56 0.00 0.00 36.38 34.74 3hix s VAL 79 CO -0.02 0.07 0.24 -0.72 -0.31 0.00 0.00 175.10 174.35 3hix s TYR 80 N -1.15 -0.21 0.00 2.82 -0.85 -0.77 -1.30 117.35 115.88 3hix s TYR 80 Ca 0.15 0.50 0.00 0.00 -0.52 0.00 0.00 57.07 57.20 3hix s TYR 80 Cb -0.10 0.07 0.00 0.00 0.38 0.00 0.00 41.96 42.31 3hix s TYR 80 CO 0.07 -0.18 0.00 0.41 -1.52 0.00 0.00 175.55 174.33 3hix n GLY 81 N 2.55 5.84 3.40 5.49 0.00 -1.26 -1.46 105.19 119.74 3hix n GLY 81 Ca -0.15 -1.62 -0.45 0.00 0.00 0.00 0.00 46.02 43.80 3hix n GLY 81 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3hix s ALA 82 N -2.00 4.37 0.00 4.61 0.00 -1.26 -4.70 121.76 122.78 3hix s ALA 82 Ca 0.00 -3.60 0.00 0.00 0.00 0.00 0.00 51.96 48.36 3hix s ALA 82 Cb 0.00 -3.82 0.00 0.00 0.00 0.00 0.00 23.12 19.30 3hix s ALA 82 CO 0.00 -2.47 0.00 0.41 0.00 0.00 0.00 175.76 173.70 3hix n GLY 83 N 3.41 2.79 0.36 0.00 0.00 -1.26 -4.58 105.19 105.91 3hix n GLY 83 Ca 0.29 -1.94 -0.03 0.00 0.00 0.00 0.00 46.02 44.34 3hix n GLY 83 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 3hix h ASP 84 N 0.00 1.11 0.31 1.61 5.19 -1.99 -2.39 116.42 120.26 3hix h ASP 84 Ca 0.00 -0.04 -0.01 0.00 -0.62 0.00 0.00 57.03 56.36 3hix h ASP 84 Cb 0.00 -0.28 -0.00 0.00 0.18 0.00 0.00 39.33 39.23 3hix h ASP 84 CO 0.00 0.82 -0.16 -0.08 -3.12 0.00 0.00 179.24 176.69 3hix h GLU 85 N 1.30 -0.42 -0.46 3.56 4.81 -2.00 0.26 114.58 121.63 3hix h GLU 85 Ca 0.35 0.03 -0.06 0.00 -0.13 0.00 0.00 59.36 59.54 3hix h GLU 85 Cb -0.12 0.10 -0.02 0.00 0.63 0.00 0.00 28.75 29.33 3hix h GLU 85 CO -0.07 -0.28 0.03 0.37 -0.73 0.00 0.00 179.01 178.32 3hix h GLN 86 N -0.44 0.74 0.24 1.92 4.15 -1.80 -1.45 115.11 118.48 3hix h GLN 86 Ca -0.04 -0.18 -0.01 0.00 0.77 0.00 0.00 58.65 59.19 3hix h GLN 86 Cb 0.35 -0.10 0.00 0.00 0.21 0.00 0.00 27.48 27.95 3hix h GLN 86 CO 0.05 0.73 -0.11 1.15 -1.93 0.00 0.00 178.83 178.72 3hix h THR 87 N 0.70 0.78 -0.76 2.39 2.02 -1.17 -1.77 112.91 115.11 3hix h THR 87 Ca 0.14 -0.10 0.06 0.00 0.77 0.00 0.00 66.41 67.29 3hix h THR 87 Cb 0.39 0.84 -0.06 0.00 -1.74 0.00 0.00 68.15 67.58 3hix h THR 87 CO 0.01 0.02 0.44 0.28 0.37 0.00 0.00 175.52 176.65 3hix h SER 88 N -0.37 0.67 -0.26 4.18 0.02 -0.76 -1.18 113.55 115.85 3hix h SER 88 Ca -0.03 0.03 0.04 0.00 -0.84 0.00 0.00 61.79 60.98 3hix h SER 88 Cb 0.28 -0.11 -0.04 0.00 0.14 0.00 0.00 62.40 62.68 3hix h SER 88 CO 0.05 0.42 0.03 -0.61 -1.14 0.00 0.00 176.83 175.59 3hix h GLN 89 N 0.80 0.12 -0.62 3.45 4.15 -1.03 -0.80 115.11 121.18 3hix h GLN 89 Ca 0.34 -0.01 -0.00 0.00 0.77 0.00 0.00 58.65 59.75 3hix h GLN 89 Cb 0.20 -0.03 -0.03 0.00 0.21 0.00 0.00 27.48 27.84 3hix h GLN 89 CO -0.19 0.08 0.37 0.00 -1.93 0.00 0.00 178.83 177.16 3hix h ALA 90 N 1.20 0.78 -0.72 3.38 0.00 -0.61 -0.81 119.26 122.49 3hix h ALA 90 Ca 0.12 -0.08 -0.05 0.00 0.00 0.00 0.00 54.91 54.90 3hix h ALA 90 Cb 0.13 -0.25 -0.03 0.00 0.00 0.00 0.00 17.79 17.65 3hix h ALA 90 CO -0.17 0.26 0.25 0.28 0.00 0.00 0.00 179.25 179.87 3hix h VAL 91 N 0.83 1.26 -0.52 0.00 2.07 -0.90 -1.38 116.25 117.61 3hix h VAL 91 Ca 0.22 -0.85 -0.07 0.00 0.82 0.00 0.00 66.70 66.81 3hix h VAL 91 Cb -0.02 0.46 -0.02 0.00 -1.52 0.00 0.00 31.29 30.19 3hix h VAL 91 CO -0.04 0.34 0.04 0.78 0.02 0.00 0.00 177.57 178.70 3hix h ASN 92 N 1.05 0.86 -0.70 0.57 -0.26 -0.88 -1.30 115.58 114.91 3hix h ASN 92 Ca 0.23 -0.29 -0.00 0.00 -0.56 0.00 0.00 56.30 55.68 3hix h ASN 92 Cb 0.27 -0.23 -0.03 0.00 -1.06 0.00 0.00 38.32 37.26 3hix h ASN 92 CO -0.01 0.93 0.42 -0.07 -1.06 0.00 0.00 177.43 177.64 3hix h LEU 93 N 0.76 0.85 -0.28 1.61 3.38 -0.82 -0.44 115.31 120.37 3hix h LEU 93 Ca 0.15 -0.07 -0.14 0.00 0.09 0.00 0.00 57.88 57.92 3hix h LEU 93 Cb 0.47 -0.21 -0.00 0.00 0.09 0.00 0.00 40.66 41.00 3hix h LEU 93 CO 0.02 0.66 -0.37 -0.07 0.09 0.00 0.00 178.44 178.78 3hix h LEU 94 N 0.96 0.81 -0.67 1.67 3.38 -1.11 -1.93 115.31 118.42 3hix h LEU 94 Ca 0.25 -0.50 -0.09 0.00 0.09 0.00 0.00 57.88 57.63 3hix h LEU 94 Cb -0.02 -0.23 -0.02 0.00 0.09 0.00 0.00 40.66 40.47 3hix h LEU 94 CO -0.05 1.15 0.03 0.03 0.09 0.00 0.00 178.44 179.69 3hix h ARG 95 N 0.50 1.07 0.00 1.13 3.08 -1.13 -1.71 114.38 117.32 3hix h ARG 95 Ca 0.03 -0.32 -0.01 0.00 0.07 0.00 0.00 59.98 59.75 3hix h ARG 95 Cb 0.95 -0.11 -0.00 0.00 0.08 0.00 0.00 29.97 30.89 3hix h ARG 95 CO 0.09 1.02 -0.06 0.77 -1.07 0.00 0.00 179.97 180.71 3hix h SER 96 N 0.98 0.00 0.35 7.04 0.02 -1.01 -1.83 113.55 119.10 3hix h SER 96 Ca 0.18 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.13 3hix h SER 96 Cb 0.52 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.06 3hix h SER 96 CO 0.03 0.06 -0.09 0.00 -1.14 0.00 0.00 176.83 175.69 3hix n ALA 97 N -2.15 2.72 0.00 3.77 0.00 -0.72 -4.91 120.51 119.22 3hix n ALA 97 Ca -0.00 -0.25 0.00 0.00 0.00 0.00 0.00 53.44 53.18 3hix n ALA 97 Cb 0.28 -1.36 0.00 0.00 0.00 0.00 0.00 19.45 18.37 3hix n ALA 97 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3hix n GLY 98 N 1.26 0.81 3.66 0.00 0.00 -0.69 -5.07 105.19 105.17 3hix n GLY 98 Ca 0.15 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.74 3hix n GLY 98 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3hix s PHE 99 N -2.00 3.01 0.31 1.61 0.08 -0.73 -4.84 117.98 115.42 3hix s PHE 99 Ca 0.00 1.15 0.12 0.00 0.12 0.00 0.00 56.93 58.31 3hix s PHE 99 Cb 0.00 -3.44 0.53 0.00 -0.57 0.00 0.00 43.02 39.54 3hix s PHE 99 CO 0.00 -1.35 1.71 1.49 -0.10 0.00 0.00 175.22 176.97 3hix h GLU 100 N 7.93 0.00 -3.00 0.44 4.81 -1.40 -3.40 114.58 119.96 3hix h GLU 100 Ca -0.26 0.00 -0.59 0.00 -0.13 0.00 0.00 59.36 58.38 3hix h GLU 100 Cb 1.10 0.00 -0.40 0.00 0.63 0.00 0.00 28.75 30.08 3hix h GLU 100 CO 0.96 0.50 -0.77 -1.01 -0.73 0.00 0.00 179.01 177.96 3hix s HIS 101 N -3.86 1.52 -0.12 0.92 3.76 -1.26 -5.08 115.29 111.18 3hix s HIS 101 Ca -0.02 -2.00 0.01 0.00 -0.15 0.00 0.00 55.06 52.90 3hix s HIS 101 Cb 0.13 -1.56 0.02 0.00 1.11 0.00 0.00 32.58 32.28 3hix s HIS 101 CO 0.74 -0.82 -0.14 0.08 -0.85 0.00 0.00 174.74 173.76 3hix s VAL 102 N 0.90 1.45 0.16 -0.90 1.01 -1.26 -0.72 120.40 121.04 3hix s VAL 102 Ca 0.16 -0.59 0.06 0.00 0.00 0.00 0.00 61.98 61.60 3hix s VAL 102 Cb -0.22 -1.35 -0.04 0.00 0.00 0.00 0.00 36.38 34.76 3hix s VAL 102 CO -0.07 0.43 -0.12 -0.94 0.00 0.00 0.00 175.10 174.41 3hix s SER 103 N 1.19 2.03 0.01 3.32 1.04 -0.43 -5.01 113.70 115.86 3hix s SER 103 Ca -0.02 -1.00 -0.10 0.00 0.48 0.00 0.00 55.95 55.30 3hix s SER 103 Cb -0.14 -0.05 -0.05 0.00 0.10 0.00 0.00 66.02 65.88 3hix s SER 103 CO -0.05 -0.27 0.33 -1.61 0.98 0.00 0.00 173.24 172.62 3hix s GLU 104 N -3.66 3.71 -0.70 4.02 2.02 -1.26 -1.32 118.70 121.51 3hix s GLU 104 Ca 0.18 0.13 -0.15 0.00 0.02 0.00 0.00 54.97 55.15 3hix s GLU 104 Cb 0.01 -3.11 0.18 0.00 0.10 0.00 0.00 34.13 31.31 3hix s GLU 104 CO 0.03 0.65 0.65 -0.51 0.02 0.00 0.00 175.26 176.10 3hix s LEU 105 N -1.50 6.51 0.21 1.80 1.43 -0.42 -4.87 118.68 121.83 3hix s LEU 105 Ca 0.26 -2.30 -0.32 0.00 -1.03 0.00 0.00 54.13 50.74 3hix s LEU 105 Cb -0.14 -2.21 -0.14 0.00 0.03 0.00 0.00 46.19 43.73 3hix s LEU 105 CO 0.14 -0.70 1.45 0.29 0.23 0.00 0.00 176.35 177.76 3hix n LYS 106 N 4.53 2.01 -0.19 1.70 4.01 -1.26 -1.49 118.16 127.47 3hix n LYS 106 Ca 0.02 0.72 0.00 0.00 -0.51 0.00 0.00 58.31 58.53 3hix n LYS 106 Cb 0.44 -2.40 0.00 0.00 -0.51 0.00 0.00 35.03 32.56 3hix n LYS 106 CO 0.00 0.00 0.00 0.41 -1.11 0.00 0.00 177.40 176.70 3hix n GLY 107 N 2.53 1.92 7.00 0.72 0.00 -1.26 -4.71 105.19 111.39 3hix n GLY 107 Ca 0.14 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.16 3hix n GLY 107 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3hix n GLY 108 N -2.00 1.91 0.33 -0.02 0.00 -0.55 -2.14 105.19 102.72 3hix n GLY 108 Ca 0.00 -0.43 0.03 0.00 0.00 0.00 0.00 46.02 45.62 3hix n GLY 108 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 173.32 171.32 3hix h LEU 109 N 0.00 0.67 -0.44 0.99 5.85 -1.88 -1.67 115.31 118.82 3hix h LEU 109 Ca 0.00 -0.01 -0.09 0.00 0.84 0.00 0.00 57.88 58.62 3hix h LEU 109 Cb 0.00 -0.16 -0.01 0.00 0.37 0.00 0.00 40.66 40.85 3hix h LEU 109 CO 0.00 0.47 -0.07 0.00 -0.34 0.00 0.00 178.44 178.51 3hix h ALA 110 N 1.63 0.61 -0.23 1.25 0.00 -1.94 -0.12 119.26 120.45 3hix h ALA 110 Ca 0.23 -0.31 -0.09 0.00 0.00 0.00 0.00 54.91 54.75 3hix h ALA 110 Cb -0.01 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 17.60 3hix h ALA 110 CO -0.06 0.46 -0.25 0.00 0.00 0.00 0.00 179.25 179.40 3hix h ALA 111 N 0.88 1.15 -0.14 0.00 0.00 -1.04 -0.63 119.26 119.49 3hix h ALA 111 Ca 0.12 -0.33 -0.04 0.00 0.00 0.00 0.00 54.91 54.65 3hix h ALA 111 Cb 0.59 -0.11 -0.00 0.00 0.00 0.00 0.00 17.79 18.26 3hix h ALA 111 CO 0.04 0.54 -0.06 2.35 0.00 0.00 0.00 179.25 182.11 3hix h TRP 112 N 0.38 0.34 -0.14 0.00 2.91 -1.02 -2.96 115.95 115.47 3hix h TRP 112 Ca 0.06 -0.08 -0.06 0.00 1.13 0.00 0.00 58.89 59.93 3hix h TRP 112 Cb 0.64 -0.08 -0.01 0.00 -0.51 0.00 0.00 29.16 29.20 3hix h TRP 112 CO 0.02 0.62 -0.20 0.87 -1.03 0.00 0.00 178.44 178.71 3hix h LYS 113 N -0.04 0.23 0.00 2.65 1.57 -0.88 -1.39 116.57 118.70 3hix h LYS 113 Ca 0.03 -0.06 -0.01 0.00 -1.87 0.00 0.00 60.65 58.74 3hix h LYS 113 Cb 0.53 -0.02 -0.00 0.00 0.08 0.00 0.00 32.23 32.81 3hix h LYS 113 CO 0.02 0.43 -0.04 0.00 -0.57 0.00 0.00 179.45 179.29 3hix h ALA 114 N 1.58 1.85 -0.49 3.86 0.00 -0.95 -0.64 119.26 124.47 3hix h ALA 114 Ca 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.91 3hix h ALA 114 Cb 0.49 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.27 3hix h ALA 114 CO 0.03 0.05 0.00 0.44 0.00 0.00 0.00 179.25 179.77 3hix n ILE 115 N -4.37 0.64 -2.06 0.00 -5.35 -0.95 -4.93 119.36 102.34 3hix n ILE 115 Ca -0.03 -0.76 -0.01 0.00 -0.27 0.00 0.00 62.75 61.68 3hix n ILE 115 Cb 0.12 0.66 -0.00 0.00 -1.74 0.00 0.00 39.64 38.69 3hix n ILE 115 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 3hix n GLY 116 N 1.48 0.39 3.81 3.28 0.00 -0.25 -5.04 105.19 108.87 3hix n GLY 116 Ca 0.20 -0.84 -0.33 0.00 0.00 0.00 0.00 46.02 45.05 3hix n GLY 116 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 3hix s GLY 117 N -2.97 2.43 0.39 -0.02 0.00 -0.57 -5.01 107.32 101.57 3hix s GLY 117 Ca 0.00 0.48 -0.25 0.00 0.00 0.00 0.00 44.72 44.95 3hix s GLY 117 CO 0.00 0.78 1.16 2.56 0.00 0.00 0.00 173.10 177.60 3hix s PRO 118 N -3.24 4.08 0.16 2.90 0.04 -1.26 -4.64 135.00 133.04 3hix s PRO 118 Ca 0.64 1.83 0.02 0.00 0.04 0.00 0.00 61.00 63.53 3hix s PRO 118 Cb -0.12 -2.69 -0.05 0.00 0.04 0.00 0.00 34.50 31.68 3hix s PRO 118 CO 0.17 -0.29 -0.02 0.95 0.04 0.00 0.00 177.00 177.84 3hix s THR 119 N -1.41 0.74 0.02 1.26 -4.23 -1.26 -4.58 115.64 106.17 3hix s THR 119 Ca 0.57 -1.98 0.02 0.00 -1.18 0.00 0.00 61.69 59.12 3hix s THR 119 Cb -0.30 -2.01 -0.01 0.00 1.34 0.00 0.00 72.50 71.51 3hix s THR 119 CO 0.38 -0.58 -0.07 -1.61 -0.54 0.00 0.00 174.62 172.21 3hix s GLU 120 N -3.88 0.51 0.07 3.99 2.02 0.23 -4.95 118.70 116.70 3hix s GLU 120 Ca 0.21 -0.44 0.08 0.00 0.02 0.00 0.00 54.97 54.83 3hix s GLU 120 Cb 0.06 -0.42 -0.04 0.00 0.10 0.00 0.00 34.13 33.83 3hix s GLU 120 CO 0.02 0.10 -0.17 -0.51 0.02 0.00 0.00 175.26 174.72 3hix s LEU 121 N -0.73 2.70 0.11 1.80 1.02 -1.26 -0.92 118.68 121.39 3hix s LEU 121 Ca -0.02 -0.46 0.04 0.00 0.02 0.00 0.00 54.13 53.71 3hix s LEU 121 Cb -0.05 -1.57 -0.04 0.00 0.02 0.00 0.00 46.19 44.55 3hix s LEU 121 CO 0.00 0.22 0.07 -1.61 0.02 0.00 0.00 176.35 175.05 3hix s GLU 122 N -1.77 2.77 -0.02 1.70 0.41 0.06 -4.98 118.70 116.87 3hix s GLU 122 Ca 0.17 -0.80 -0.30 0.00 -0.41 0.00 0.00 54.97 53.63 3hix s GLU 122 Cb -0.11 -2.64 -0.05 0.00 -1.78 0.00 0.00 34.13 29.55 3hix s GLU 122 CO 0.08 0.53 1.43 -1.58 -0.49 0.00 0.00 175.26 175.23 3hix s HIS 123 N -1.48 2.72 0.12 1.61 5.65 -1.26 -4.80 115.29 117.85 3hix s HIS 123 Ca 0.29 0.73 -0.25 0.00 0.25 0.00 0.00 55.06 56.08 3hix s HIS 123 Cb -0.11 -3.70 0.07 0.00 -1.18 0.00 0.00 32.58 27.66 3hix s HIS 123 CO 0.21 -2.64 0.79 -3.38 -0.65 0.00 0.00 174.74 169.07 3hix s HIS 124 N 2.70 -0.34 0.17 3.88 -3.43 -1.26 -5.12 115.29 111.89 3hix s HIS 124 Ca 0.65 0.09 0.06 0.00 -0.80 0.00 0.00 55.06 55.06 3hix s HIS 124 Cb -0.31 0.59 -0.04 0.00 -1.43 0.00 0.00 32.58 31.39 3hix s HIS 124 CO 0.26 -0.81 -0.13 -3.38 -2.00 0.00 0.00 174.74 168.68 3hix s HIS 125 N -3.48 1.51 -0.16 0.38 -3.43 -1.26 -5.13 115.29 103.72 3hix s HIS 125 Ca 0.06 -0.63 0.01 0.00 -0.80 0.00 0.00 55.06 53.71 3hix s HIS 125 Cb -0.02 -0.74 0.01 0.00 -1.43 0.00 0.00 32.58 30.41 3hix s HIS 125 CO -0.05 0.23 -0.20 -1.01 -2.00 0.00 0.00 174.74 171.71 3hix s HIS 126 N -2.91 2.74 -1.32 0.38 3.76 -1.26 -5.01 115.29 111.67 3hix s HIS 126 Ca 0.18 -1.42 -0.06 0.00 -0.15 0.00 0.00 55.06 53.61 3hix s HIS 126 Cb -0.01 -1.88 0.13 0.00 1.11 0.00 0.00 32.58 31.94 3hix s HIS 126 CO 0.04 -0.67 2.27 0.72 -0.85 0.00 0.00 174.74 176.25 3hix n HIS 127 N 4.31 2.66 0.13 1.40 8.25 -1.26 -5.39 115.22 125.33 3hix n HIS 127 Ca -0.20 -2.82 0.02 0.00 -0.26 0.00 0.00 57.72 54.46 3hix n HIS 127 Cb 0.51 -1.87 0.01 0.00 1.12 0.00 0.00 29.99 29.76 3hix n HIS 127 CO 0.00 0.00 0.00 0.72 0.64 0.00 0.00 176.34 177.70