#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1nqw s GLN 2 N 0.00 4.56 -0.11 2.12 -0.21 -1.26 -5.04 119.66 119.71 1nqw s GLN 2 Ca 0.00 1.37 0.02 0.00 0.02 0.00 0.00 55.36 56.77 1nqw s GLN 2 Cb 0.00 -3.45 0.01 0.00 1.00 0.00 0.00 33.01 30.57 1nqw s GLN 2 CO 0.00 -0.02 -0.17 0.42 -2.12 0.00 0.00 175.29 173.39 1nqw s ILE 3 N 0.93 1.64 -0.10 1.08 1.01 -1.26 -5.11 121.20 119.40 1nqw s ILE 3 Ca 0.50 -0.73 0.03 0.00 0.00 0.00 0.00 60.65 60.45 1nqw s ILE 3 Cb -0.21 -1.48 -0.01 0.00 0.01 0.00 0.00 42.46 40.77 1nqw s ILE 3 CO 0.27 0.47 -0.19 -0.31 0.00 0.00 0.00 174.94 175.18 1nqw s TYR 4 N 0.90 2.64 0.14 3.97 1.51 -1.26 -5.12 117.35 120.14 1nqw s TYR 4 Ca -0.08 -0.72 -0.15 0.00 -1.01 0.00 0.00 57.07 55.12 1nqw s TYR 4 Cb -0.15 -1.73 0.03 0.00 -0.11 0.00 0.00 41.96 40.00 1nqw s TYR 4 CO -0.01 -0.22 0.39 -1.83 -1.11 0.00 0.00 175.55 172.77 1nqw s GLU 5 N 0.10 1.12 -0.11 -0.62 -1.05 -1.26 -5.11 118.70 111.77 1nqw s GLU 5 Ca -0.09 -0.81 -0.04 0.00 -0.15 0.00 0.00 54.97 53.88 1nqw s GLU 5 Cb -0.15 0.46 -0.04 0.00 -0.44 0.00 0.00 34.13 33.96 1nqw s GLU 5 CO 0.06 -0.44 0.05 0.20 0.95 0.00 0.00 175.26 176.08 1nqw s GLY 6 N -2.84 1.95 0.81 -3.83 0.00 -1.26 -4.43 107.32 97.71 1nqw s GLY 6 Ca 0.06 -0.75 -0.08 0.00 0.00 0.00 0.00 44.72 43.95 1nqw s GLY 6 CO -0.09 -0.42 1.12 -1.59 0.00 0.00 0.00 173.10 172.13 1nqw s LYS 7 N -0.74 1.37 -0.09 2.90 -2.85 -1.26 -4.86 119.74 114.21 1nqw s LYS 7 Ca 0.12 -0.68 0.14 0.00 -1.00 0.00 0.00 55.97 54.55 1nqw s LYS 7 Cb -0.12 -2.11 0.45 0.00 -2.06 0.00 0.00 37.83 33.99 1nqw s LYS 7 CO 0.03 -1.78 1.37 1.28 0.10 0.00 0.00 175.35 176.34 1nqw n LEU 8 N -3.21 3.55 -4.74 2.77 4.77 -1.26 -4.09 117.00 114.78 1nqw n LEU 8 Ca 0.14 -2.50 -0.39 0.00 -0.03 0.00 0.00 56.01 53.24 1nqw n LEU 8 Cb 0.60 -0.41 -0.06 0.00 -2.33 0.00 0.00 43.42 41.23 1nqw n LEU 8 CO 0.45 0.71 0.26 0.42 -1.33 0.00 0.00 177.39 177.91 1nqw s THR 9 N -1.89 5.04 -1.05 -5.08 -4.23 -1.26 -4.86 115.64 102.31 1nqw s THR 9 Ca 0.34 1.15 0.17 0.00 -1.18 0.00 0.00 61.69 62.18 1nqw s THR 9 Cb 0.24 -3.90 0.60 0.00 1.34 0.00 0.00 72.50 70.78 1nqw s THR 9 CO 0.14 0.36 1.52 0.00 -0.54 0.00 0.00 174.62 176.09 1nqw n ALA 10 N 3.22 2.81 -1.66 3.99 0.00 0.11 -4.99 120.51 123.98 1nqw n ALA 10 Ca -0.06 -1.57 -0.49 0.00 0.00 0.00 0.00 53.44 51.32 1nqw n ALA 10 Cb 0.51 -0.84 -0.05 0.00 0.00 0.00 0.00 19.45 19.08 1nqw n ALA 10 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.50 175.59 1nqw n GLU 11 N 0.83 1.91 -0.68 0.00 2.13 -1.24 -1.33 120.64 122.25 1nqw n GLU 11 Ca 0.22 0.69 0.00 0.00 0.66 0.00 0.00 57.16 58.73 1nqw n GLU 11 Cb 0.77 -2.46 0.00 0.00 0.27 0.00 0.00 31.44 30.02 1nqw n GLU 11 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 1nqw n GLY 12 N 3.63 1.38 3.83 8.31 0.00 -1.26 -4.99 105.19 116.08 1nqw n GLY 12 Ca 0.20 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.89 1nqw n GLY 12 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1nqw s LEU 13 N 0.00 4.02 -0.11 0.99 1.43 -0.44 -5.06 118.68 119.51 1nqw s LEU 13 Ca 0.00 1.51 0.02 0.00 -1.03 0.00 0.00 54.13 54.63 1nqw s LEU 13 Cb 0.00 -4.30 0.01 0.00 0.03 0.00 0.00 46.19 41.93 1nqw s LEU 13 CO 0.00 -0.27 -0.17 -0.13 0.23 0.00 0.00 176.35 176.01 1nqw s ARG 14 N -3.03 2.39 0.04 1.70 0.52 -1.26 -4.61 118.95 114.70 1nqw s ARG 14 Ca 0.58 -0.63 0.09 0.00 -0.52 0.00 0.00 55.73 55.25 1nqw s ARG 14 Cb -0.10 -1.97 -0.03 0.00 0.52 0.00 0.00 34.95 33.37 1nqw s ARG 14 CO 0.15 -0.01 -0.26 -0.06 0.02 0.00 0.00 175.30 175.14 1nqw s PHE 15 N 0.84 2.29 -0.17 -0.53 0.40 -0.60 -0.41 117.98 119.80 1nqw s PHE 15 Ca -0.09 -0.41 -0.08 0.00 -0.60 0.00 0.00 56.93 55.75 1nqw s PHE 15 Cb -0.15 -1.39 -0.04 0.00 0.51 0.00 0.00 43.02 41.95 1nqw s PHE 15 CO 0.00 0.10 0.09 0.20 0.70 0.00 0.00 175.22 176.32 1nqw s GLY 16 N -1.16 1.98 -0.11 4.36 0.00 -0.42 -0.64 107.32 111.34 1nqw s GLY 16 Ca 0.11 -0.72 0.03 0.00 0.00 0.00 0.00 44.72 44.15 1nqw s GLY 16 CO 0.02 -0.05 -0.22 -0.42 0.00 0.00 0.00 173.10 172.42 1nqw s ILE 17 N 0.02 2.18 -0.21 0.90 1.01 0.92 0.17 121.20 126.19 1nqw s ILE 17 Ca 0.07 -0.97 -0.02 0.00 0.00 0.00 0.00 60.65 59.73 1nqw s ILE 17 Cb -0.12 -1.85 0.01 0.00 0.01 0.00 0.00 42.46 40.51 1nqw s ILE 17 CO 0.00 0.55 -0.10 -0.69 0.00 0.00 0.00 174.94 174.71 1nqw s VAL 18 N 0.40 2.85 -0.08 2.92 1.01 -0.47 -0.35 120.40 126.68 1nqw s VAL 18 Ca -0.16 -0.74 0.02 0.00 0.00 0.00 0.00 61.98 61.09 1nqw s VAL 18 Cb -0.17 -2.30 0.01 0.00 0.00 0.00 0.00 36.38 33.92 1nqw s VAL 18 CO 0.07 0.42 -0.13 0.00 0.00 0.00 0.00 175.10 175.46 1nqw s ALA 19 N 1.39 1.43 0.62 5.51 0.00 0.54 -0.64 121.76 130.61 1nqw s ALA 19 Ca 0.04 -0.54 -0.07 0.00 0.00 0.00 0.00 51.96 51.39 1nqw s ALA 19 Cb -0.14 -0.68 0.01 0.00 0.00 0.00 0.00 23.12 22.31 1nqw s ALA 19 CO -0.07 0.03 0.95 -1.54 0.00 0.00 0.00 175.76 175.13 1nqw s SER 20 N 0.83 5.57 -0.05 0.00 1.04 -0.90 -2.18 113.70 118.01 1nqw s SER 20 Ca -0.11 0.82 0.21 0.00 0.48 0.00 0.00 55.95 57.35 1nqw s SER 20 Cb -0.15 -1.77 -0.32 0.00 0.10 0.00 0.00 66.02 63.88 1nqw s SER 20 CO 0.02 -1.12 0.41 0.54 0.98 0.00 0.00 173.24 174.07 1nqw n ARG 21 N -2.68 0.66 -1.76 4.02 1.74 -0.10 -4.79 116.66 113.75 1nqw n ARG 21 Ca 0.05 -0.17 -0.41 0.00 -0.77 0.00 0.00 57.85 56.55 1nqw n ARG 21 Cb 0.57 -1.50 -0.01 0.00 -1.02 0.00 0.00 32.46 30.50 1nqw n ARG 21 CO 0.00 0.00 0.00 0.34 -1.52 0.00 0.00 177.63 176.45 1nqw n PHE 22 N -2.30 2.90 -3.50 -1.55 7.35 -0.56 -1.43 117.46 118.38 1nqw n PHE 22 Ca -0.07 0.37 -0.25 0.00 -0.76 0.00 0.00 57.45 56.74 1nqw n PHE 22 Cb 0.63 -2.56 0.05 0.00 0.35 0.00 0.00 39.48 37.95 1nqw n PHE 22 CO 0.00 0.00 0.00 0.09 -0.76 0.00 0.00 176.76 176.09 1nqw n ASN 23 N 1.19 -5.91 0.19 -2.13 3.02 -1.26 -4.52 115.26 105.84 1nqw n ASN 23 Ca 0.04 -0.51 0.08 0.00 -0.03 0.00 0.00 54.58 54.16 1nqw n ASN 23 Cb 0.38 -4.70 0.59 0.00 -0.61 0.00 0.00 39.78 35.44 1nqw n ASN 23 CO 0.00 0.00 0.00 1.12 -2.62 0.00 0.00 177.26 175.76 1nqw h HIS 24 N -2.17 0.12 -0.16 3.10 2.07 -1.55 0.14 115.15 116.70 1nqw h HIS 24 Ca -0.56 0.00 0.05 0.00 -2.85 0.00 0.00 60.37 57.01 1nqw h HIS 24 Cb 1.37 -0.04 -0.01 0.00 2.57 0.00 0.00 27.41 31.30 1nqw h HIS 24 CO 0.53 0.08 0.14 0.00 -3.07 0.00 0.00 177.93 175.61 1nqw h ALA 25 N 1.93 1.95 0.04 6.11 0.00 -1.90 0.31 119.26 127.69 1nqw h ALA 25 Ca 0.05 -0.01 -0.37 0.00 0.00 0.00 0.00 54.91 54.58 1nqw h ALA 25 Cb 0.03 0.01 -0.05 0.00 0.00 0.00 0.00 17.79 17.78 1nqw h ALA 25 CO -0.01 -0.23 -2.10 1.28 0.00 0.00 0.00 179.25 178.19 1nqw n LEU 26 N -4.14 2.42 -0.33 0.00 4.77 -0.06 -4.23 117.00 115.43 1nqw n LEU 26 Ca 0.01 0.19 0.07 0.00 -0.03 0.00 0.00 56.01 56.25 1nqw n LEU 26 Cb 0.27 -0.96 0.24 0.00 -2.33 0.00 0.00 43.42 40.63 1nqw n LEU 26 CO 0.31 0.70 1.18 0.58 -1.33 0.00 0.00 177.39 178.83 1nqw h VAL 27 N -0.41 0.84 -0.44 4.08 2.07 -0.95 -1.24 116.25 120.20 1nqw h VAL 27 Ca -0.51 -0.29 0.03 0.00 0.82 0.00 0.00 66.70 66.75 1nqw h VAL 27 Cb 1.75 -0.07 -0.02 0.00 -1.52 0.00 0.00 31.29 31.43 1nqw h VAL 27 CO -0.14 0.15 0.29 0.44 0.02 0.00 0.00 177.57 178.34 1nqw h ASP 28 N 0.84 0.41 -0.02 0.57 3.32 -0.58 0.83 116.42 121.78 1nqw h ASP 28 Ca 0.48 -0.01 -0.16 0.00 0.02 0.00 0.00 57.03 57.37 1nqw h ASP 28 Cb 0.57 -0.09 -0.01 0.00 0.22 0.00 0.00 39.33 40.02 1nqw h ASP 28 CO -0.30 0.28 -0.53 0.03 -1.72 0.00 0.00 179.24 177.00 1nqw h ARG 29 N 0.47 0.60 -0.60 3.56 2.47 -1.41 -2.06 114.38 117.40 1nqw h ARG 29 Ca 0.18 -0.37 -0.08 0.00 -1.26 0.00 0.00 59.98 58.45 1nqw h ARG 29 Cb 0.12 0.04 -0.02 0.00 -1.65 0.00 0.00 29.97 28.45 1nqw h ARG 29 CO -0.04 0.98 0.05 -0.07 0.56 0.00 0.00 179.97 181.45 1nqw h LEU 30 N 0.46 0.98 -0.65 3.04 3.38 -0.67 -1.46 115.31 120.39 1nqw h LEU 30 Ca 0.01 -0.25 -0.09 0.00 0.09 0.00 0.00 57.88 57.65 1nqw h LEU 30 Cb 1.08 -0.26 -0.03 0.00 0.09 0.00 0.00 40.66 41.54 1nqw h LEU 30 CO 0.10 1.00 0.08 0.58 0.09 0.00 0.00 178.44 180.29 1nqw h VAL 31 N 0.94 1.27 -0.79 1.22 2.07 -0.81 -1.28 116.25 118.86 1nqw h VAL 31 Ca 0.18 -1.08 0.00 0.00 0.82 0.00 0.00 66.70 66.63 1nqw h VAL 31 Cb 0.47 0.68 -0.04 0.00 -1.52 0.00 0.00 31.29 30.88 1nqw h VAL 31 CO 0.02 0.40 0.51 -0.33 0.02 0.00 0.00 177.57 178.19 1nqw h GLU 32 N 1.02 1.05 -0.37 1.57 5.08 -1.04 -1.91 114.58 119.98 1nqw h GLU 32 Ca 0.20 -0.07 -0.09 0.00 -1.00 0.00 0.00 59.36 58.39 1nqw h GLU 32 Cb 0.48 -0.23 -0.01 0.00 0.50 0.00 0.00 28.75 29.49 1nqw h GLU 32 CO 0.02 0.71 -0.11 0.78 -1.00 0.00 0.00 179.01 179.41 1nqw h GLY 33 N 1.07 0.80 0.96 -3.84 0.00 -0.93 -1.50 103.07 99.63 1nqw h GLY 33 Ca 0.29 -0.67 -0.01 0.00 0.00 0.00 0.00 47.33 46.93 1nqw h GLY 33 CO -0.06 0.61 0.21 0.00 0.00 0.00 0.00 176.54 177.30 1nqw h ALA 34 N 0.82 0.54 -0.23 3.60 0.00 -1.04 -0.80 119.26 122.15 1nqw h ALA 34 Ca 0.09 -0.11 -0.03 0.00 0.00 0.00 0.00 54.91 54.87 1nqw h ALA 34 Cb 0.63 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 18.25 1nqw h ALA 34 CO 0.04 0.10 0.04 0.82 0.00 0.00 0.00 179.25 180.25 1nqw h ILE 35 N 0.54 1.22 -0.74 0.00 2.04 -1.32 -1.82 117.51 117.43 1nqw h ILE 35 Ca 0.15 -0.74 0.03 0.00 1.00 0.00 0.00 64.86 65.29 1nqw h ILE 35 Cb 0.11 1.26 -0.04 0.00 -0.74 0.00 0.00 36.82 37.41 1nqw h ILE 35 CO -0.02 0.23 0.47 -0.78 0.00 0.00 0.00 178.15 178.06 1nqw h ASP 36 N 0.19 0.78 -0.45 1.72 3.58 -1.19 0.09 116.42 121.14 1nqw h ASP 36 Ca 0.07 -0.00 0.01 0.00 0.42 0.00 0.00 57.03 57.52 1nqw h ASP 36 Cb 0.31 -0.17 -0.02 0.00 1.72 0.00 0.00 39.33 41.16 1nqw h ASP 36 CO 0.00 0.54 0.29 0.00 -2.88 0.00 0.00 179.24 177.20 1nqw h ILE 38 N 0.59 0.96 -0.23 0.00 2.04 -0.74 -2.40 117.51 117.75 1nqw h ILE 38 Ca 0.17 -0.20 -0.02 0.00 1.00 0.00 0.00 64.86 65.81 1nqw h ILE 38 Cb -0.06 1.09 -0.01 0.00 -0.74 0.00 0.00 36.82 37.11 1nqw h ILE 38 CO -0.04 0.05 0.05 0.58 0.00 0.00 0.00 178.15 178.79 1nqw h VAL 39 N -0.21 1.21 0.00 1.67 2.07 -0.81 -0.13 116.25 120.05 1nqw h VAL 39 Ca -0.01 -0.69 0.00 0.00 0.82 0.00 0.00 66.70 66.82 1nqw h VAL 39 Cb 0.18 1.24 0.00 0.00 -1.52 0.00 0.00 31.29 31.18 1nqw h VAL 39 CO 0.02 0.22 0.00 0.54 0.02 0.00 0.00 177.57 178.37 1nqw n ARG 40 N -4.74 0.03 -0.15 1.57 1.74 -0.13 -1.21 116.66 113.78 1nqw n ARG 40 Ca -0.04 0.06 0.08 0.00 -0.77 0.00 0.00 57.85 57.18 1nqw n ARG 40 Cb 0.18 -1.50 0.26 0.00 -1.02 0.00 0.00 32.46 30.37 1nqw n ARG 40 CO 0.00 0.00 0.00 0.72 -1.52 0.00 0.00 177.63 176.83 1nqw n HIS 41 N -1.48 0.39 0.00 -1.55 8.25 -0.90 -4.93 115.22 115.00 1nqw n HIS 41 Ca 0.07 -0.19 0.00 0.00 -0.26 0.00 0.00 57.72 57.33 1nqw n HIS 41 Cb 0.29 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.40 1nqw n HIS 41 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 1nqw n GLY 42 N 1.14 0.35 3.80 -1.41 0.00 -0.35 0.05 105.19 108.76 1nqw n GLY 42 Ca 0.15 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.83 1nqw n GLY 42 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1nqw s GLY 43 N -1.48 2.24 -0.05 -0.02 0.00 -0.09 -3.71 107.32 104.21 1nqw s GLY 43 Ca 0.00 0.47 -0.12 0.00 0.00 0.00 0.00 44.72 45.06 1nqw s GLY 43 CO 0.00 0.79 0.32 0.50 0.00 0.00 0.00 173.10 174.71 1nqw s ARG 44 N -3.85 3.79 0.51 2.90 0.52 -1.26 -4.12 118.95 117.44 1nqw s ARG 44 Ca 0.65 0.23 0.22 0.00 -0.52 0.00 0.00 55.73 56.31 1nqw s ARG 44 Cb -0.17 -3.22 1.34 0.00 0.52 0.00 0.00 34.95 33.42 1nqw s ARG 44 CO 0.33 0.69 2.08 1.05 0.02 0.00 0.00 175.30 179.47 1nqw h GLU 45 N 4.92 0.00 0.00 3.54 -0.00 -1.95 0.12 114.58 121.20 1nqw h GLU 45 Ca -0.52 0.00 0.00 0.00 -0.00 0.00 0.00 59.36 58.84 1nqw h GLU 45 Cb 1.22 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 29.97 1nqw h GLU 45 CO 0.61 0.11 0.00 0.39 -0.00 0.00 0.00 179.01 180.13 1nqw n GLU 46 N -3.99 0.18 -0.41 1.06 4.71 -1.26 -1.57 120.64 119.36 1nqw n GLU 46 Ca -0.02 0.43 0.09 0.00 -0.01 0.00 0.00 57.16 57.64 1nqw n GLU 46 Cb 0.20 -1.86 0.28 0.00 -1.01 0.00 0.00 31.44 29.06 1nqw n GLU 46 CO 0.00 0.00 0.00 -0.25 0.09 0.00 0.00 177.13 176.97 1nqw n ASP 47 N -2.20 3.65 -4.65 1.62 8.00 0.40 -4.85 116.55 118.52 1nqw n ASP 47 Ca 0.02 -2.18 -0.35 0.00 0.71 0.00 0.00 54.79 52.99 1nqw n ASP 47 Cb 0.22 -0.47 -0.10 0.00 -0.02 0.00 0.00 41.12 40.75 1nqw n ASP 47 CO 0.00 0.00 0.00 -0.63 -0.39 0.00 0.00 177.20 176.18 1nqw s ILE 48 N -1.48 4.58 -0.21 0.53 1.01 -0.61 -1.56 121.20 123.47 1nqw s ILE 48 Ca 0.42 -0.12 -0.03 0.00 0.00 0.00 0.00 60.65 60.92 1nqw s ILE 48 Cb 0.24 -3.01 -0.01 0.00 0.01 0.00 0.00 42.46 39.70 1nqw s ILE 48 CO 0.24 0.52 -0.07 -0.89 0.00 0.00 0.00 174.94 174.75 1nqw s THR 49 N -0.14 3.18 -0.20 2.92 2.01 0.19 -4.98 115.64 118.62 1nqw s THR 49 Ca 0.06 -0.56 -0.06 0.00 0.31 0.00 0.00 61.69 61.44 1nqw s THR 49 Cb -0.12 -2.42 -0.03 0.00 0.01 0.00 0.00 72.50 69.93 1nqw s THR 49 CO 0.02 0.45 0.02 -0.22 -0.69 0.00 0.00 174.62 174.19 1nqw s LEU 50 N 1.33 3.39 -0.14 4.42 2.96 -1.26 -0.05 118.68 129.33 1nqw s LEU 50 Ca 0.04 -0.13 0.01 0.00 -0.22 0.00 0.00 54.13 53.83 1nqw s LEU 50 Cb -0.14 -1.86 -0.00 0.00 0.50 0.00 0.00 46.19 44.68 1nqw s LEU 50 CO -0.04 0.09 -0.17 -0.69 -1.32 0.00 0.00 176.35 174.22 1nqw s VAL 51 N 0.86 2.59 -0.09 1.68 1.01 0.53 -4.97 120.40 122.00 1nqw s VAL 51 Ca 0.01 -0.81 -0.05 0.00 0.00 0.00 0.00 61.98 61.13 1nqw s VAL 51 Cb -0.14 -2.07 -0.04 0.00 0.00 0.00 0.00 36.38 34.13 1nqw s VAL 51 CO 0.02 0.53 0.12 -0.13 0.00 0.00 0.00 175.10 175.64 1nqw s ARG 52 N 0.62 3.36 0.09 2.72 0.52 -1.26 -0.34 118.95 124.67 1nqw s ARG 52 Ca -0.09 -0.22 0.00 0.00 -0.52 0.00 0.00 55.73 54.90 1nqw s ARG 52 Cb -0.16 -3.10 -0.04 0.00 0.52 0.00 0.00 34.95 32.17 1nqw s ARG 52 CO 0.03 0.75 -0.02 0.14 0.02 0.00 0.00 175.30 176.21 1nqw s VAL 53 N -1.06 0.41 0.08 3.52 -7.23 -0.93 -4.95 120.40 110.24 1nqw s VAL 53 Ca 0.17 -1.89 -0.33 0.00 -1.81 0.00 0.00 61.98 58.13 1nqw s VAL 53 Cb -0.12 -1.73 -0.18 0.00 0.56 0.00 0.00 36.38 34.91 1nqw s VAL 53 CO 0.07 -0.81 1.62 -0.65 -0.31 0.00 0.00 175.10 175.02 1nqw h PRO 54 N 2.99 -0.85 -4.77 4.82 0.11 -1.94 -0.23 132.00 132.14 1nqw h PRO 54 Ca -0.35 0.06 -0.40 0.00 0.11 0.00 0.00 66.00 65.42 1nqw h PRO 54 Cb 1.17 0.19 -0.13 0.00 0.11 0.00 0.00 31.00 32.34 1nqw h PRO 54 CO 0.64 -0.56 -0.50 0.20 -0.21 0.00 0.00 178.00 177.57 1nqw s GLY 55 N -2.11 2.05 0.45 -0.55 0.00 -1.26 -1.49 107.32 104.41 1nqw s GLY 55 Ca -0.17 -1.94 0.14 0.00 0.00 0.00 0.00 44.72 42.75 1nqw s GLY 55 CO 0.62 -1.42 2.00 1.76 0.00 0.00 0.00 173.10 176.06 1nqw h SER 56 N 2.25 0.32 -0.96 1.64 0.02 -1.92 -0.82 113.55 114.09 1nqw h SER 56 Ca -0.28 0.01 0.14 0.00 -0.84 0.00 0.00 61.79 60.82 1nqw h SER 56 Cb 1.24 -0.06 -0.09 0.00 0.14 0.00 0.00 62.40 63.62 1nqw h SER 56 CO 0.40 0.20 0.57 -0.25 -1.14 0.00 0.00 176.83 176.62 1nqw h TRP 57 N 0.36 1.03 -0.00 3.45 2.91 -1.96 -1.50 115.95 120.24 1nqw h TRP 57 Ca 0.25 0.03 0.00 0.00 1.13 0.00 0.00 58.89 60.30 1nqw h TRP 57 Cb 0.50 -0.31 0.00 0.00 -0.51 0.00 0.00 29.16 28.84 1nqw h TRP 57 CO -0.00 0.33 -0.17 0.39 -1.03 0.00 0.00 178.44 177.97 1nqw n GLU 58 N -4.72 0.34 -0.08 2.65 4.71 -0.32 -4.28 120.64 118.94 1nqw n GLU 58 Ca 0.19 -0.12 -0.09 0.00 -0.01 0.00 0.00 57.16 57.14 1nqw n GLU 58 Cb 0.42 -1.50 -0.01 0.00 -1.01 0.00 0.00 31.44 29.34 1nqw n GLU 58 CO 0.00 0.00 0.00 0.82 0.09 0.00 0.00 177.13 178.04 1nqw h ILE 59 N 0.28 1.02 -0.08 -3.67 2.04 -1.15 -3.17 117.51 112.78 1nqw h ILE 59 Ca 0.00 -0.11 0.02 0.00 1.00 0.00 0.00 64.86 65.77 1nqw h ILE 59 Cb 0.43 0.66 -0.02 0.00 -0.74 0.00 0.00 36.82 37.15 1nqw h ILE 59 CO 0.00 0.06 -0.06 -0.65 0.00 0.00 0.00 178.15 177.50 1nqw h PRO 60 N 0.33 -0.07 -0.73 2.37 0.11 -1.76 0.17 132.00 132.43 1nqw h PRO 60 Ca 0.11 0.00 0.04 0.00 0.11 0.00 0.00 66.00 66.27 1nqw h PRO 60 Cb 0.01 0.02 -0.04 0.00 0.11 0.00 0.00 31.00 31.09 1nqw h PRO 60 CO -0.06 -0.05 0.48 -0.24 -0.21 0.00 0.00 178.00 177.93 1nqw h VAL 61 N -0.07 1.09 -0.19 3.15 3.04 -1.84 0.10 116.25 121.53 1nqw h VAL 61 Ca 0.06 -0.29 -0.19 0.00 -1.01 0.00 0.00 66.70 65.26 1nqw h VAL 61 Cb 0.15 0.16 0.01 0.00 -2.01 0.00 0.00 31.29 29.59 1nqw h VAL 61 CO -0.13 0.16 -0.62 0.00 -1.01 0.00 0.00 177.57 175.97 1nqw h ALA 62 N 1.58 0.34 -0.24 3.17 0.00 -1.45 -2.99 119.26 119.67 1nqw h ALA 62 Ca 0.30 -0.54 -0.02 0.00 0.00 0.00 0.00 54.91 54.64 1nqw h ALA 62 Cb 0.10 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 17.84 1nqw h ALA 62 CO -0.09 0.60 0.06 0.00 0.00 0.00 0.00 179.25 179.82 1nqw h ALA 63 N 0.58 1.66 -0.63 0.00 0.00 -0.19 -1.37 119.26 119.30 1nqw h ALA 63 Ca -0.02 -0.10 -0.05 0.00 0.00 0.00 0.00 54.91 54.74 1nqw h ALA 63 Cb 1.24 -0.11 -0.03 0.00 0.00 0.00 0.00 17.79 18.90 1nqw h ALA 63 CO 0.13 0.26 0.21 0.78 0.00 0.00 0.00 179.25 180.64 1nqw h GLY 64 N 0.54 1.02 1.07 0.00 0.00 -0.69 0.95 103.07 105.96 1nqw h GLY 64 Ca 0.08 -0.56 -0.17 0.00 0.00 0.00 0.00 47.33 46.68 1nqw h GLY 64 CO -0.00 0.53 -0.52 0.83 0.00 0.00 0.00 176.54 177.38 1nqw h GLU 65 N 0.92 0.77 -0.39 4.80 4.39 -1.15 -2.96 114.58 120.96 1nqw h GLU 65 Ca 0.21 -0.51 -0.09 0.00 0.34 0.00 0.00 59.36 59.31 1nqw h GLU 65 Cb 0.24 0.07 -0.01 0.00 -0.10 0.00 0.00 28.75 28.95 1nqw h GLU 65 CO -0.01 1.14 -0.09 -0.07 -1.16 0.00 0.00 179.01 178.82 1nqw h LEU 66 N 0.51 0.76 -1.87 1.33 3.38 -1.02 -3.01 115.31 115.41 1nqw h LEU 66 Ca 0.00 -0.36 -0.03 0.00 0.09 0.00 0.00 57.88 57.58 1nqw h LEU 66 Cb 1.13 -0.21 -0.00 0.00 0.09 0.00 0.00 40.66 41.67 1nqw h LEU 66 CO 0.11 0.94 -0.13 0.00 0.09 0.00 0.00 178.44 179.46 1nqw h ALA 67 N 0.84 1.43 0.00 1.53 0.00 -0.88 -1.75 119.26 120.44 1nqw h ALA 67 Ca 0.10 -0.12 0.00 0.00 0.00 0.00 0.00 54.91 54.89 1nqw h ALA 67 Cb 0.61 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.38 1nqw h ALA 67 CO 0.04 0.17 0.00 0.54 0.00 0.00 0.00 179.25 179.99 1nqw n ARG 68 N -3.88 0.14 -2.23 0.00 1.74 -1.12 -4.79 116.66 106.52 1nqw n ARG 68 Ca -0.02 0.19 -0.42 0.00 -0.77 0.00 0.00 57.85 56.83 1nqw n ARG 68 Cb 0.23 -1.69 -0.03 0.00 -1.02 0.00 0.00 32.46 29.96 1nqw n ARG 68 CO 0.00 0.00 0.00 0.15 -1.52 0.00 0.00 177.63 176.26 1nqw s LYS 69 N -3.09 4.31 0.48 5.56 1.02 -0.66 -4.90 119.74 122.45 1nqw s LYS 69 Ca 0.10 1.97 0.21 0.00 0.02 0.00 0.00 55.97 58.27 1nqw s LYS 69 Cb 0.13 -3.45 1.20 0.00 -0.52 0.00 0.00 37.83 35.19 1nqw s LYS 69 CO 0.50 -0.49 2.01 1.49 -0.92 0.00 0.00 175.35 177.94 1nqw h GLU 70 N 7.40 0.00 -0.83 1.68 4.81 -1.88 -2.43 114.58 123.33 1nqw h GLU 70 Ca -0.40 0.00 -0.23 0.00 -0.13 0.00 0.00 59.36 58.60 1nqw h GLU 70 Cb 1.19 0.00 -0.14 0.00 0.63 0.00 0.00 28.75 30.43 1nqw h GLU 70 CO 0.88 0.17 0.30 -0.40 -0.73 0.00 0.00 179.01 179.23 1nqw n ASP 71 N -3.93 4.36 -4.25 1.04 5.75 -1.26 -4.80 116.55 113.45 1nqw n ASP 71 Ca -0.02 -3.11 -0.33 0.00 -0.01 0.00 0.00 54.79 51.31 1nqw n ASP 71 Cb 0.26 -0.73 -0.15 0.00 -1.03 0.00 0.00 41.12 39.47 1nqw n ASP 71 CO 0.00 0.00 0.00 -0.63 -0.11 0.00 0.00 177.20 176.46 1nqw s ILE 72 N -2.70 2.67 -0.12 2.12 -1.09 -0.92 -4.78 121.20 116.38 1nqw s ILE 72 Ca 0.48 -0.76 0.16 0.00 -2.23 0.00 0.00 60.65 58.30 1nqw s ILE 72 Cb 0.39 -2.14 -0.07 0.00 -1.58 0.00 0.00 42.46 39.06 1nqw s ILE 72 CO 0.12 0.51 1.06 0.44 -1.23 0.00 0.00 174.94 175.83 1nqw h ASP 73 N 7.47 0.00 -4.60 3.58 3.32 -1.04 -3.47 116.42 121.68 1nqw h ASP 73 Ca -0.35 0.00 0.04 0.00 0.02 0.00 0.00 57.03 56.74 1nqw h ASP 73 Cb 1.18 0.00 -0.18 0.00 0.22 0.00 0.00 39.33 40.55 1nqw h ASP 73 CO 0.58 0.57 0.40 0.00 -1.72 0.00 0.00 179.24 179.07 1nqw s ALA 74 N -2.93 -1.82 -0.04 3.45 0.00 -1.23 -4.50 121.76 114.70 1nqw s ALA 74 Ca -0.00 1.22 0.06 0.00 0.00 0.00 0.00 51.96 53.24 1nqw s ALA 74 Cb 0.08 -0.02 -0.02 0.00 0.00 0.00 0.00 23.12 23.17 1nqw s ALA 74 CO 0.79 -0.49 -0.21 0.08 0.00 0.00 0.00 175.76 175.94 1nqw s VAL 75 N -2.01 2.48 -0.26 0.00 1.01 -0.48 -1.29 120.40 119.85 1nqw s VAL 75 Ca -0.02 -0.93 -0.03 0.00 0.00 0.00 0.00 61.98 60.99 1nqw s VAL 75 Cb -0.01 -1.92 0.02 0.00 0.00 0.00 0.00 36.38 34.47 1nqw s VAL 75 CO -0.01 0.58 -0.02 -0.63 0.00 0.00 0.00 175.10 175.02 1nqw s ILE 76 N -0.52 3.25 -0.22 2.22 1.01 0.13 -0.59 121.20 126.47 1nqw s ILE 76 Ca 0.07 -0.85 -0.18 0.00 0.00 0.00 0.00 60.65 59.69 1nqw s ILE 76 Cb -0.11 -2.63 -0.03 0.00 0.01 0.00 0.00 42.46 39.70 1nqw s ILE 76 CO 0.01 0.20 0.50 0.00 0.00 0.00 0.00 174.94 175.65 1nqw s ALA 77 N 1.40 3.56 -0.11 9.38 0.00 -0.52 -1.37 121.76 134.10 1nqw s ALA 77 Ca 0.02 -0.48 0.02 0.00 0.00 0.00 0.00 51.96 51.51 1nqw s ALA 77 Cb -0.16 -2.80 0.02 0.00 0.00 0.00 0.00 23.12 20.17 1nqw s ALA 77 CO -0.02 -0.50 -0.14 0.42 0.00 0.00 0.00 175.76 175.51 1nqw s ILE 78 N 1.77 1.43 0.18 0.00 1.01 0.19 0.18 121.20 125.96 1nqw s ILE 78 Ca 0.22 -0.60 -0.24 0.00 0.00 0.00 0.00 60.65 60.03 1nqw s ILE 78 Cb -0.15 -1.32 0.05 0.00 0.01 0.00 0.00 42.46 41.05 1nqw s ILE 78 CO 0.09 0.43 0.83 -0.83 0.00 0.00 0.00 174.94 175.46 1nqw s GLY 79 N 1.02 -0.25 -0.18 6.18 0.00 -1.16 -2.11 107.32 110.82 1nqw s GLY 79 Ca -0.06 0.12 -0.02 0.00 0.00 0.00 0.00 44.72 44.75 1nqw s GLY 79 CO -0.02 0.03 0.02 0.14 0.00 0.00 0.00 173.10 173.27 1nqw s VAL 80 N -3.53 0.63 -0.18 1.40 1.01 -1.26 -0.74 120.40 117.73 1nqw s VAL 80 Ca 0.10 -0.55 -0.06 0.00 0.00 0.00 0.00 61.98 61.47 1nqw s VAL 80 Cb -0.03 -1.06 -0.03 0.00 0.00 0.00 0.00 36.38 35.26 1nqw s VAL 80 CO 0.01 -0.13 0.03 -0.76 0.00 0.00 0.00 175.10 174.25 1nqw s LEU 81 N 1.82 3.56 -0.09 3.92 1.43 0.08 -4.68 118.68 124.71 1nqw s LEU 81 Ca -0.01 -0.04 0.01 0.00 -1.03 0.00 0.00 54.13 53.07 1nqw s LEU 81 Cb -0.17 -1.89 0.02 0.00 0.03 0.00 0.00 46.19 44.18 1nqw s LEU 81 CO -0.07 0.14 -0.13 -0.63 0.23 0.00 0.00 176.35 175.89 1nqw s ILE 82 N 0.55 1.28 0.31 -0.59 1.01 -1.26 -0.95 121.20 121.54 1nqw s ILE 82 Ca 0.01 -0.51 -0.29 0.00 0.00 0.00 0.00 60.65 59.85 1nqw s ILE 82 Cb -0.13 -1.19 -0.11 0.00 0.01 0.00 0.00 42.46 41.04 1nqw s ILE 82 CO 0.02 0.40 1.51 -0.60 0.00 0.00 0.00 174.94 176.26 1nqw s ARG 83 N 1.03 4.17 0.00 2.79 3.52 -0.41 -4.97 118.95 125.08 1nqw s ARG 83 Ca -0.07 2.48 0.00 0.00 -0.13 0.00 0.00 55.73 58.01 1nqw s ARG 83 Cb -0.15 -3.03 0.00 0.00 -1.56 0.00 0.00 34.95 30.21 1nqw s ARG 83 CO -0.01 -0.52 0.00 0.41 -0.81 0.00 0.00 175.30 174.37 1nqw n GLY 84 N 1.65 3.05 0.13 8.12 0.00 -1.26 -4.81 105.19 112.07 1nqw n GLY 84 Ca 0.05 -1.73 0.08 0.00 0.00 0.00 0.00 46.02 44.42 1nqw n GLY 84 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1nqw h ALA 85 N -0.30 0.64 -1.20 4.61 0.00 -2.01 -3.47 119.26 117.53 1nqw h ALA 85 Ca 0.00 -0.25 -0.55 0.00 0.00 0.00 0.00 54.91 54.11 1nqw h ALA 85 Cb 0.00 0.06 -0.05 0.00 0.00 0.00 0.00 17.79 17.80 1nqw h ALA 85 CO 0.00 0.29 -0.38 0.95 0.00 0.00 0.00 179.25 180.10 1nqw s THR 86 N -3.19 2.19 -1.57 0.00 -4.23 -1.26 -5.00 115.64 102.58 1nqw s THR 86 Ca 0.01 -1.50 0.13 0.00 -1.18 0.00 0.00 61.69 59.14 1nqw s THR 86 Cb 0.08 -2.69 0.26 0.00 1.34 0.00 0.00 72.50 71.49 1nqw s THR 86 CO 0.77 0.00 1.29 -2.65 -0.54 0.00 0.00 174.62 173.49 1nqw n PRO 87 N -1.54 0.23 -0.28 3.99 -0.02 -1.26 -4.02 135.00 132.11 1nqw n PRO 87 Ca 0.00 0.13 0.07 0.00 -2.02 0.00 0.00 63.50 61.68 1nqw n PRO 87 Cb 0.63 -1.50 0.21 0.00 -0.02 0.00 0.00 33.50 32.83 1nqw n PRO 87 CO 0.00 0.00 0.00 1.25 1.98 0.00 0.00 175.50 178.73 1nqw h HIS 88 N 0.00 0.61 -0.60 6.00 2.76 -1.97 -0.16 115.15 121.79 1nqw h HIS 88 Ca 0.00 0.04 0.12 0.00 -2.20 0.00 0.00 60.37 58.33 1nqw h HIS 88 Cb 0.09 -0.15 -0.10 0.00 1.55 0.00 0.00 27.41 28.80 1nqw h HIS 88 CO 0.00 0.09 0.03 0.35 -1.30 0.00 0.00 177.93 177.10 1nqw h PHE 89 N 0.50 0.01 -0.22 5.26 3.57 -1.94 -1.54 116.94 122.57 1nqw h PHE 89 Ca 0.45 0.04 0.03 0.00 3.53 0.00 0.00 57.97 62.02 1nqw h PHE 89 Cb 0.69 0.09 -0.03 0.00 2.79 0.00 0.00 35.95 39.49 1nqw h PHE 89 CO -0.14 -0.13 0.04 -0.44 -2.23 0.00 0.00 178.31 175.40 1nqw h ASP 90 N 0.14 -0.00 -0.53 0.41 3.45 -1.32 0.37 116.42 118.94 1nqw h ASP 90 Ca 0.32 0.04 -0.10 0.00 0.43 0.00 0.00 57.03 57.71 1nqw h ASP 90 Cb 0.51 0.05 -0.02 0.00 -0.56 0.00 0.00 39.33 39.31 1nqw h ASP 90 CO -0.49 0.03 -0.06 1.88 -1.57 0.00 0.00 179.24 179.03 1nqw h TYR 91 N 0.12 1.09 -0.19 4.55 -1.99 -1.29 0.00 116.97 119.26 1nqw h TYR 91 Ca 0.10 -0.20 -0.09 0.00 2.00 0.00 0.00 58.73 60.54 1nqw h TYR 91 Cb 0.10 -0.28 -0.00 0.00 2.00 0.00 0.00 36.73 38.55 1nqw h TYR 91 CO -0.15 1.00 -0.23 0.82 -0.00 0.00 0.00 178.16 179.59 1nqw h ILE 92 N 0.90 1.33 -0.97 -2.88 2.04 -1.03 -2.02 117.51 114.88 1nqw h ILE 92 Ca 0.15 -1.42 0.02 0.00 1.00 0.00 0.00 64.86 64.61 1nqw h ILE 92 Cb 0.60 1.80 -0.05 0.00 -0.74 0.00 0.00 36.82 38.44 1nqw h ILE 92 CO 0.04 0.43 0.64 0.00 0.00 0.00 0.00 178.15 179.26 1nqw h ALA 93 N 0.63 1.25 -0.44 1.87 0.00 -0.84 0.58 119.26 122.31 1nqw h ALA 93 Ca 0.03 -0.06 -0.06 0.00 0.00 0.00 0.00 54.91 54.82 1nqw h ALA 93 Cb 0.79 -0.38 -0.02 0.00 0.00 0.00 0.00 17.79 18.19 1nqw h ALA 93 CO 0.06 0.59 0.04 0.77 0.00 0.00 0.00 179.25 180.71 1nqw h SER 94 N 1.29 0.72 0.71 0.00 0.02 -0.89 -2.53 113.55 112.87 1nqw h SER 94 Ca 0.36 -0.28 -0.19 0.00 -0.84 0.00 0.00 61.79 60.85 1nqw h SER 94 Cb -0.11 -0.19 -0.02 0.00 0.14 0.00 0.00 62.40 62.22 1nqw h SER 94 CO -0.09 0.82 -0.87 -0.33 -1.14 0.00 0.00 176.83 175.22 1nqw h GLU 95 N 0.59 0.10 -0.32 3.45 4.39 -0.88 -1.70 114.58 120.22 1nqw h GLU 95 Ca 0.13 -0.12 -0.11 0.00 0.34 0.00 0.00 59.36 59.60 1nqw h GLU 95 Cb 0.43 0.04 -0.01 0.00 -0.10 0.00 0.00 28.75 29.11 1nqw h GLU 95 CO 0.01 0.90 -0.25 -0.24 -1.16 0.00 0.00 179.01 178.28 1nqw h VAL 96 N 0.05 1.29 -0.26 3.13 3.04 -0.83 -1.02 116.25 121.65 1nqw h VAL 96 Ca -0.03 -1.40 -0.07 0.00 -1.01 0.00 0.00 66.70 64.20 1nqw h VAL 96 Cb 1.50 1.49 -0.01 0.00 -2.01 0.00 0.00 31.29 32.27 1nqw h VAL 96 CO 0.12 0.45 -0.09 0.77 -1.01 0.00 0.00 177.57 177.82 1nqw h SER 97 N 0.49 0.54 -0.57 3.17 4.64 -1.45 -2.07 113.55 118.30 1nqw h SER 97 Ca 0.06 -0.38 -0.03 0.00 -0.47 0.00 0.00 61.79 60.97 1nqw h SER 97 Cb 0.81 -0.15 -0.03 0.00 -0.31 0.00 0.00 62.40 62.72 1nqw h SER 97 CO 0.06 0.80 0.24 0.50 -0.87 0.00 0.00 176.83 177.56 1nqw h LYS 98 N 0.27 0.85 -0.34 4.77 3.64 -1.28 -1.69 116.57 122.78 1nqw h LYS 98 Ca 0.06 -0.15 -0.01 0.00 -1.27 0.00 0.00 60.65 59.29 1nqw h LYS 98 Cb 0.58 -0.14 -0.02 0.00 -0.41 0.00 0.00 32.23 32.24 1nqw h LYS 98 CO 0.03 0.73 0.18 0.78 -2.27 0.00 0.00 179.45 178.90 1nqw h GLY 99 N 0.79 0.52 0.89 5.01 0.00 -1.11 0.32 103.07 109.48 1nqw h GLY 99 Ca 0.19 -0.24 -0.01 0.00 0.00 0.00 0.00 47.33 47.27 1nqw h GLY 99 CO -0.02 0.23 0.06 1.41 0.00 0.00 0.00 176.54 178.23 1nqw h LEU 100 N 0.42 0.20 -0.63 3.11 3.38 -1.27 0.04 115.31 120.57 1nqw h LEU 100 Ca 0.12 -0.15 -0.01 0.00 0.09 0.00 0.00 57.88 57.93 1nqw h LEU 100 Cb 0.08 -0.05 -0.03 0.00 0.09 0.00 0.00 40.66 40.75 1nqw h LEU 100 CO -0.02 0.29 0.34 0.00 0.09 0.00 0.00 178.44 179.15 1nqw h ALA 101 N 0.91 0.81 -0.75 1.53 0.00 -1.16 -1.52 119.26 119.08 1nqw h ALA 101 Ca 0.05 -0.11 -0.02 0.00 0.00 0.00 0.00 54.91 54.83 1nqw h ALA 101 Cb 0.15 -0.25 -0.03 0.00 0.00 0.00 0.00 17.79 17.66 1nqw h ALA 101 CO -0.00 0.33 0.38 -0.91 0.00 0.00 0.00 179.25 179.04 1nqw h ASN 102 N 0.86 0.96 -0.63 0.00 2.35 -0.74 -2.28 115.58 116.10 1nqw h ASN 102 Ca 0.22 -0.12 -0.08 0.00 -0.55 0.00 0.00 56.30 55.77 1nqw h ASN 102 Cb 0.05 -0.25 -0.02 0.00 0.05 0.00 0.00 38.32 38.15 1nqw h ASN 102 CO -0.03 0.81 0.06 -0.07 -1.65 0.00 0.00 177.43 176.55 1nqw h LEU 103 N 1.05 1.03 -0.91 1.61 3.38 -0.60 -0.77 115.31 120.09 1nqw h LEU 103 Ca 0.26 -0.28 0.02 0.00 0.09 0.00 0.00 57.88 57.97 1nqw h LEU 103 Cb 0.09 -0.27 -0.05 0.00 0.09 0.00 0.00 40.66 40.51 1nqw h LEU 103 CO -0.04 1.05 0.60 -1.28 0.09 0.00 0.00 178.44 178.86 1nqw h SER 104 N 0.97 1.02 -0.07 -0.43 0.87 -0.88 0.41 113.55 115.44 1nqw h SER 104 Ca 0.19 -0.02 -0.21 0.00 -1.23 0.00 0.00 61.79 60.51 1nqw h SER 104 Cb 0.48 -0.25 0.01 0.00 -0.44 0.00 0.00 62.40 62.21 1nqw h SER 104 CO 0.02 0.72 -0.76 -0.07 -0.53 0.00 0.00 176.83 176.21 1nqw h LEU 105 N 1.20 0.85 -0.40 2.23 3.38 -1.08 -0.34 115.31 121.14 1nqw h LEU 105 Ca 0.34 -0.55 -0.13 0.00 0.09 0.00 0.00 57.88 57.62 1nqw h LEU 105 Cb -0.09 -0.25 -0.01 0.00 0.09 0.00 0.00 40.66 40.40 1nqw h LEU 105 CO -0.09 1.34 -0.27 -0.08 0.09 0.00 0.00 178.44 179.44 1nqw h GLU 106 N 0.49 0.90 -0.02 1.13 4.81 -0.92 -3.07 114.58 117.90 1nqw h GLU 106 Ca -0.05 -0.42 0.00 0.00 -0.13 0.00 0.00 59.36 58.76 1nqw h GLU 106 Cb 1.38 -0.01 0.00 0.00 0.63 0.00 0.00 28.75 30.75 1nqw h GLU 106 CO 0.15 1.07 -0.10 1.28 -0.73 0.00 0.00 179.01 180.69 1nqw n LEU 107 N -4.15 1.64 -3.93 1.64 4.77 0.12 -4.95 117.00 112.14 1nqw n LEU 107 Ca -0.02 -0.53 -0.27 0.00 -0.03 0.00 0.00 56.01 55.16 1nqw n LEU 107 Cb 0.48 -0.03 -0.01 0.00 -2.33 0.00 0.00 43.42 41.52 1nqw n LEU 107 CO 0.46 0.28 -0.22 0.54 -1.33 0.00 0.00 177.39 177.13 1nqw n ARG 108 N 0.13 -2.89 -3.78 3.23 1.74 -0.18 -4.98 116.66 109.93 1nqw n ARG 108 Ca 0.16 0.40 -0.13 0.00 -0.77 0.00 0.00 57.85 57.51 1nqw n ARG 108 Cb 0.40 -4.40 -0.11 0.00 -1.02 0.00 0.00 32.46 27.33 1nqw n ARG 108 CO 0.00 0.00 0.00 0.21 -1.52 0.00 0.00 177.63 176.32 1nqw s LYS 109 N -6.52 0.34 0.19 5.56 2.20 -0.93 -5.05 119.74 115.53 1nqw s LYS 109 Ca 0.08 0.31 -0.30 0.00 -0.36 0.00 0.00 55.97 55.69 1nqw s LYS 109 Cb -0.03 0.16 -0.09 0.00 -1.51 0.00 0.00 37.83 36.36 1nqw s LYS 109 CO 0.89 -0.05 1.38 -2.14 -0.36 0.00 0.00 175.35 175.07 1nqw s PRO 110 N -0.01 4.33 -0.16 4.03 0.02 -1.26 -4.45 135.00 137.49 1nqw s PRO 110 Ca -0.01 2.14 -0.01 0.00 0.02 0.00 0.00 61.00 63.13 1nqw s PRO 110 Cb -0.02 -3.18 0.05 0.00 0.02 0.00 0.00 34.50 31.36 1nqw s PRO 110 CO 0.01 -0.36 -0.01 0.42 -0.33 0.00 0.00 177.00 176.72 1nqw s ILE 111 N 0.39 0.79 0.21 2.83 1.01 -1.26 -1.38 121.20 123.78 1nqw s ILE 111 Ca 0.60 -0.51 -0.01 0.00 0.00 0.00 0.00 60.65 60.73 1nqw s ILE 111 Cb -0.38 -1.09 -0.04 0.00 0.01 0.00 0.00 42.46 40.95 1nqw s ILE 111 CO 0.37 0.01 0.41 0.42 0.00 0.00 0.00 174.94 176.15 1nqw s THR 112 N 1.76 5.19 -0.50 2.92 -4.23 0.24 -4.90 115.64 116.12 1nqw s THR 112 Ca 0.00 -0.36 -0.12 0.00 -1.18 0.00 0.00 61.69 60.04 1nqw s THR 112 Cb -0.16 -3.74 0.12 0.00 1.34 0.00 0.00 72.50 70.06 1nqw s THR 112 CO -0.07 -0.20 0.40 0.12 -0.54 0.00 0.00 174.62 174.33 1nqw s PHE 113 N -1.91 3.35 -0.34 3.99 5.36 -1.26 -1.44 117.98 125.73 1nqw s PHE 113 Ca 0.39 -1.61 0.06 0.00 -0.96 0.00 0.00 56.93 54.81 1nqw s PHE 113 Cb -0.11 -3.58 0.46 0.00 -0.34 0.00 0.00 43.02 39.45 1nqw s PHE 113 CO 0.29 -0.99 1.37 0.41 -1.46 0.00 0.00 175.22 174.84 1nqw n GLY 114 N 5.05 5.92 3.58 13.12 0.00 0.13 -4.73 105.19 128.26 1nqw n GLY 114 Ca -0.10 -2.21 -0.38 0.00 0.00 0.00 0.00 46.02 43.33 1nqw n GLY 114 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1nqw s VAL 115 N -4.24 5.30 0.16 1.61 1.01 -1.21 -2.96 120.40 120.07 1nqw s VAL 115 Ca 0.50 0.12 -0.30 0.00 0.00 0.00 0.00 61.98 62.30 1nqw s VAL 115 Cb 0.42 -3.56 -0.07 0.00 0.00 0.00 0.00 36.38 33.17 1nqw s VAL 115 CO 0.01 0.21 1.01 -0.63 0.00 0.00 0.00 175.10 175.70 1nqw s ILE 116 N 1.76 4.18 -0.55 2.22 1.01 0.08 -4.92 121.20 124.97 1nqw s ILE 116 Ca 0.07 1.91 0.04 0.00 0.00 0.00 0.00 60.65 62.67 1nqw s ILE 116 Cb -0.16 -4.22 0.16 0.00 0.01 0.00 0.00 42.46 38.25 1nqw s ILE 116 CO 0.11 0.34 0.37 0.42 0.00 0.00 0.00 174.94 176.19 1nqw s THR 117 N -0.36 1.87 0.04 2.92 -4.23 -1.26 -0.74 115.64 113.89 1nqw s THR 117 Ca 0.46 -3.37 0.01 0.00 -1.18 0.00 0.00 61.69 57.61 1nqw s THR 117 Cb -0.26 -2.26 -0.04 0.00 1.34 0.00 0.00 72.50 71.28 1nqw s THR 117 CO 0.32 -1.02 0.13 0.00 -0.54 0.00 0.00 174.62 173.51 1nqw s ALA 118 N -0.54 3.74 0.14 3.99 0.00 -0.13 -5.01 121.76 123.95 1nqw s ALA 118 Ca 0.24 -0.90 0.02 0.00 0.00 0.00 0.00 51.96 51.32 1nqw s ALA 118 Cb -0.09 -1.63 -0.08 0.00 0.00 0.00 0.00 23.12 21.32 1nqw s ALA 118 CO -0.12 0.76 1.32 -0.44 0.00 0.00 0.00 175.76 177.28 1nqw h ASP 119 N 3.49 0.24 -4.15 0.00 3.32 -1.93 -1.09 116.42 116.30 1nqw h ASP 119 Ca -0.47 -0.21 -0.31 0.00 0.02 0.00 0.00 57.03 56.06 1nqw h ASP 119 Cb 1.17 -0.07 -0.15 0.00 0.22 0.00 0.00 39.33 40.50 1nqw h ASP 119 CO 0.68 1.06 -0.70 0.42 -1.72 0.00 0.00 179.24 178.99 1nqw s THR 120 N -3.04 0.99 0.23 0.35 -4.23 -1.26 -3.99 115.64 104.70 1nqw s THR 120 Ca -0.02 -2.02 -0.08 0.00 -1.18 0.00 0.00 61.69 58.39 1nqw s THR 120 Cb 0.10 -1.92 0.22 0.00 1.34 0.00 0.00 72.50 72.23 1nqw s THR 120 CO 0.84 -0.68 1.91 0.25 -0.54 0.00 0.00 174.62 176.39 1nqw h LEU 121 N 2.76 1.05 -0.55 4.79 5.85 -1.92 -2.24 115.31 125.04 1nqw h LEU 121 Ca -0.37 -0.03 -0.00 0.00 0.84 0.00 0.00 57.88 58.32 1nqw h LEU 121 Cb 1.19 -0.26 -0.03 0.00 0.37 0.00 0.00 40.66 41.93 1nqw h LEU 121 CO 0.64 0.77 0.34 -0.08 -0.34 0.00 0.00 178.44 179.76 1nqw h GLU 122 N 1.23 0.74 -0.85 1.25 4.81 -1.99 -0.15 114.58 119.62 1nqw h GLU 122 Ca 0.33 -0.06 0.03 0.00 -0.13 0.00 0.00 59.36 59.53 1nqw h GLU 122 Cb -0.13 -0.16 -0.05 0.00 0.63 0.00 0.00 28.75 29.05 1nqw h GLU 122 CO -0.07 0.53 0.56 1.96 -0.73 0.00 0.00 179.01 181.25 1nqw h GLN 123 N 0.74 1.03 -0.42 1.92 4.20 -1.85 -0.89 115.11 119.84 1nqw h GLN 123 Ca 0.20 -0.06 -0.15 0.00 0.06 0.00 0.00 58.65 58.70 1nqw h GLN 123 Cb -0.03 -0.23 -0.01 0.00 0.30 0.00 0.00 27.48 27.51 1nqw h GLN 123 CO -0.04 0.68 -0.32 0.00 -0.67 0.00 0.00 178.83 178.48 1nqw h ALA 124 N 1.50 0.63 -0.57 3.87 0.00 -0.59 -2.76 119.26 121.35 1nqw h ALA 124 Ca 0.34 -0.43 -0.10 0.00 0.00 0.00 0.00 54.91 54.72 1nqw h ALA 124 Cb 0.03 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 17.66 1nqw h ALA 124 CO -0.10 0.68 -0.02 0.82 0.00 0.00 0.00 179.25 180.63 1nqw h ILE 125 N 0.80 1.27 -0.86 0.00 2.04 -0.65 -2.21 117.51 117.90 1nqw h ILE 125 Ca 0.08 -1.16 0.12 0.00 1.00 0.00 0.00 64.86 64.90 1nqw h ILE 125 Cb 0.90 0.88 -0.06 0.00 -0.74 0.00 0.00 36.82 37.80 1nqw h ILE 125 CO 0.08 0.42 0.56 -0.33 0.00 0.00 0.00 178.15 178.87 1nqw h GLU 126 N 0.90 0.72 -0.16 2.37 5.08 -1.00 -2.40 114.58 120.09 1nqw h GLU 126 Ca 0.16 -0.04 0.00 0.00 -1.00 0.00 0.00 59.36 58.48 1nqw h GLU 126 Cb 0.57 -0.16 0.00 0.00 0.50 0.00 0.00 28.75 29.66 1nqw h GLU 126 CO 0.03 0.47 0.00 0.54 -1.00 0.00 0.00 179.01 179.06 1nqw n ARG 127 N -4.54 2.15 -2.41 2.33 1.74 -0.91 -0.37 116.66 114.66 1nqw n ARG 127 Ca 0.16 -1.71 -0.30 0.00 -0.77 0.00 0.00 57.85 55.23 1nqw n ARG 127 Cb 0.39 -1.47 0.00 0.00 -1.02 0.00 0.00 32.46 30.37 1nqw n ARG 127 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1nqw n ALA 128 N 0.99 5.35 -0.18 7.54 0.00 -0.88 -1.38 120.51 131.95 1nqw n ALA 128 Ca 0.17 -4.33 0.00 0.00 0.00 0.00 0.00 53.44 49.28 1nqw n ALA 128 Cb 0.51 -0.88 0.00 0.00 0.00 0.00 0.00 19.45 19.07 1nqw n ALA 128 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1nqw n GLY 129 N -0.46 0.89 0.00 0.00 0.00 0.91 -4.72 105.19 101.81 1nqw n GLY 129 Ca 0.41 -0.15 0.00 0.00 0.00 0.00 0.00 46.02 46.29 1nqw n GLY 129 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 1nqw n THR 130 N -2.18 0.00 0.27 2.61 -2.24 -1.19 -4.91 114.28 106.64 1nqw n THR 130 Ca 0.00 0.00 0.16 0.00 -2.27 0.00 0.00 64.05 61.94 1nqw n THR 130 Cb 0.00 0.00 0.62 0.00 -2.10 0.00 0.00 70.33 68.85 1nqw n THR 130 CO 0.00 0.00 0.00 0.07 -0.57 0.00 0.00 175.07 174.57 1nqw h LYS 131 N 0.00 0.00 -0.40 -0.78 2.10 -1.78 -0.46 116.57 115.25 1nqw h LYS 131 Ca 0.00 0.00 -0.08 0.00 -2.00 0.00 0.00 60.65 58.57 1nqw h LYS 131 Cb 0.00 0.00 -0.05 0.00 -0.90 0.00 0.00 32.23 31.28 1nqw h LYS 131 CO 0.00 0.01 0.05 0.72 -2.00 0.00 0.00 179.45 178.23 1nqw n HIS 132 N -3.10 1.39 -3.02 0.07 8.25 0.50 -5.04 115.22 114.26 1nqw n HIS 132 Ca 0.01 -1.05 0.00 0.00 -0.26 0.00 0.00 57.72 56.41 1nqw n HIS 132 Cb 0.34 -0.44 0.00 0.00 1.12 0.00 0.00 29.99 31.00 1nqw n HIS 132 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 1nqw n GLY 133 N -0.44 -1.38 2.74 -1.41 0.00 -0.18 -4.68 105.19 99.83 1nqw n GLY 133 Ca 0.28 -1.45 -0.28 0.00 0.00 0.00 0.00 46.02 44.57 1nqw n GLY 133 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1nqw s ASN 134 N -4.00 3.06 0.50 1.61 3.84 -1.25 -0.06 114.94 118.64 1nqw s ASN 134 Ca 0.00 -0.91 0.18 0.00 0.21 0.00 0.00 52.86 52.34 1nqw s ASN 134 Cb 0.00 -0.64 1.26 0.00 -0.55 0.00 0.00 41.25 41.31 1nqw s ASN 134 CO 0.00 -0.31 2.09 0.50 -2.79 0.00 0.00 177.10 176.59 1nqw h LYS 135 N 8.22 0.00 -0.55 0.43 3.64 -1.55 -1.75 116.57 125.01 1nqw h LYS 135 Ca -0.16 0.00 -0.05 0.00 -1.27 0.00 0.00 60.65 59.17 1nqw h LYS 135 Cb 1.11 0.00 -0.02 0.00 -0.41 0.00 0.00 32.23 32.90 1nqw h LYS 135 CO 0.35 0.09 0.16 0.78 -2.27 0.00 0.00 179.45 178.56 1nqw h GLY 136 N 0.31 0.92 0.99 5.01 0.00 -1.83 -1.55 103.07 106.93 1nqw h GLY 136 Ca -0.00 -0.56 0.00 0.00 0.00 0.00 0.00 47.33 46.77 1nqw h GLY 136 CO 0.01 0.52 0.25 -0.25 0.00 0.00 0.00 176.54 177.07 1nqw h TRP 137 N 0.76 0.51 -0.44 5.60 7.01 -1.49 -0.38 115.95 127.52 1nqw h TRP 137 Ca 0.18 0.00 -0.01 0.00 2.11 0.00 0.00 58.89 61.17 1nqw h TRP 137 Cb 0.30 -0.17 -0.02 0.00 -2.10 0.00 0.00 29.16 27.17 1nqw h TRP 137 CO 0.02 0.35 0.23 1.49 -2.79 0.00 0.00 178.44 177.74 1nqw h GLU 138 N 0.53 0.62 -0.06 2.65 4.81 -1.28 0.69 114.58 122.54 1nqw h GLU 138 Ca 0.14 -0.08 -0.14 0.00 -0.13 0.00 0.00 59.36 59.16 1nqw h GLU 138 Cb -0.03 -0.12 -0.01 0.00 0.63 0.00 0.00 28.75 29.22 1nqw h GLU 138 CO -0.03 0.50 -0.58 0.00 -0.73 0.00 0.00 179.01 178.17 1nqw h ALA 139 N 1.08 0.90 -0.14 2.92 0.00 -1.12 -1.26 119.26 121.65 1nqw h ALA 139 Ca 0.15 -0.53 -0.02 0.00 0.00 0.00 0.00 54.91 54.52 1nqw h ALA 139 Cb 0.07 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.77 1nqw h ALA 139 CO -0.02 0.72 0.01 0.00 0.00 0.00 0.00 179.25 179.96 1nqw h ALA 140 N 1.24 0.18 -0.93 0.00 0.00 -0.56 -1.40 119.26 117.80 1nqw h ALA 140 Ca -0.00 -0.17 0.04 0.00 0.00 0.00 0.00 54.91 54.77 1nqw h ALA 140 Cb 1.07 -0.05 -0.05 0.00 0.00 0.00 0.00 17.79 18.75 1nqw h ALA 140 CO 0.09 -0.14 0.61 1.25 0.00 0.00 0.00 179.25 181.05 1nqw h LEU 141 N -0.00 0.99 -0.75 0.00 5.85 -0.70 -0.45 115.31 120.25 1nqw h LEU 141 Ca 0.04 -0.01 -0.08 0.00 0.84 0.00 0.00 57.88 58.68 1nqw h LEU 141 Cb 0.33 -0.22 -0.03 0.00 0.37 0.00 0.00 40.66 41.11 1nqw h LEU 141 CO 0.00 0.67 0.11 -1.28 -0.34 0.00 0.00 178.44 177.60 1nqw h SER 142 N 1.14 1.02 -0.31 1.25 0.87 -1.02 -2.21 113.55 114.29 1nqw h SER 142 Ca 0.37 -0.24 -0.08 0.00 -1.23 0.00 0.00 61.79 60.61 1nqw h SER 142 Cb 0.05 -0.27 -0.02 0.00 -0.44 0.00 0.00 62.40 61.72 1nqw h SER 142 CO -0.12 1.01 -0.09 0.00 -0.53 0.00 0.00 176.83 177.10 1nqw h ALA 143 N 1.11 1.08 -0.17 6.23 0.00 -0.03 -0.23 119.26 127.26 1nqw h ALA 143 Ca 0.20 -0.29 -0.01 0.00 0.00 0.00 0.00 54.91 54.81 1nqw h ALA 143 Cb 0.42 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 18.04 1nqw h ALA 143 CO 0.01 0.57 0.07 0.82 0.00 0.00 0.00 179.25 180.73 1nqw h ILE 144 N 0.65 1.14 -0.15 0.00 2.04 -0.90 -0.48 117.51 119.82 1nqw h ILE 144 Ca 0.12 -0.41 -0.00 0.00 1.00 0.00 0.00 64.86 65.57 1nqw h ILE 144 Cb 0.53 1.11 -0.01 0.00 -0.74 0.00 0.00 36.82 37.71 1nqw h ILE 144 CO 0.03 0.13 0.08 -0.08 0.00 0.00 0.00 178.15 178.31 1nqw h GLU 145 N 0.13 0.20 -0.68 2.37 4.81 -1.08 -1.66 114.58 118.68 1nqw h GLU 145 Ca 0.06 -0.02 -0.08 0.00 -0.13 0.00 0.00 59.36 59.18 1nqw h GLU 145 Cb 0.14 -0.04 -0.03 0.00 0.63 0.00 0.00 28.75 29.45 1nqw h GLU 145 CO -0.01 0.21 0.12 0.52 -0.73 0.00 0.00 179.01 179.13 1nqw h MET 146 N 0.14 1.12 -0.53 1.92 2.86 -0.94 -0.05 114.93 119.45 1nqw h MET 146 Ca 0.05 -0.30 -0.02 0.00 -2.06 0.00 0.00 59.70 57.38 1nqw h MET 146 Cb 0.07 -0.13 -0.02 0.00 0.06 0.00 0.00 31.60 31.57 1nqw h MET 146 CO -0.01 1.02 0.27 0.00 1.06 0.00 0.00 176.91 179.25 1nqw h ALA 147 N 1.06 0.69 -0.45 6.32 0.00 -0.94 0.59 119.26 126.53 1nqw h ALA 147 Ca 0.21 -0.11 -0.02 0.00 0.00 0.00 0.00 54.91 54.99 1nqw h ALA 147 Cb 0.43 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 17.99 1nqw h ALA 147 CO 0.01 0.23 0.21 -0.91 0.00 0.00 0.00 179.25 178.80 1nqw h ASN 148 N 0.71 0.58 -0.61 0.00 -0.26 -0.96 -2.68 115.58 112.37 1nqw h ASN 148 Ca 0.18 -0.13 0.04 0.00 -0.56 0.00 0.00 56.30 55.83 1nqw h ASN 148 Cb 0.09 -0.15 -0.04 0.00 -1.06 0.00 0.00 38.32 37.16 1nqw h ASN 148 CO -0.03 0.55 0.36 0.25 -1.06 0.00 0.00 177.43 177.50 1nqw h LEU 149 N 0.58 0.56 -0.96 1.61 5.85 -0.74 -1.56 115.31 120.65 1nqw h LEU 149 Ca 0.15 0.01 0.00 0.00 0.84 0.00 0.00 57.88 58.89 1nqw h LEU 149 Cb 0.12 -0.10 0.00 0.00 0.37 0.00 0.00 40.66 41.04 1nqw h LEU 149 CO -0.02 0.38 0.00 0.49 -0.34 0.00 0.00 178.44 178.95 1nqw n PHE 150 N -4.77 0.81 0.22 1.25 3.01 0.17 -1.47 117.46 116.69 1nqw n PHE 150 Ca 0.06 0.35 0.06 0.00 1.01 0.00 0.00 57.45 58.93 1nqw n PHE 150 Cb 0.11 -1.06 0.51 0.00 -0.01 0.00 0.00 39.48 39.03 1nqw n PHE 150 CO 0.00 0.00 0.00 0.87 1.01 0.00 0.00 176.76 178.64 1nqw h LYS 151 N 0.00 0.00 0.00 -1.08 1.57 -0.96 -2.38 116.57 113.72 1nqw h LYS 151 Ca 0.00 0.00 -0.10 0.00 -1.87 0.00 0.00 60.65 58.68 1nqw h LYS 151 Cb 0.25 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 32.54 1nqw h LYS 151 CO 0.00 0.24 -1.63 -1.13 -0.57 0.00 0.00 179.45 176.36 1nqw n SER 152 N -4.03 2.38 0.05 0.86 3.41 -0.90 -4.73 113.62 110.66 1nqw n SER 152 Ca -0.02 0.00 -0.17 0.00 -0.26 0.00 0.00 58.87 58.42 1nqw n SER 152 Cb 0.31 1.13 -0.14 0.00 -0.26 0.00 0.00 64.21 65.25 1nqw n SER 152 CO 0.00 0.00 0.00 0.25 -0.16 0.00 0.00 175.04 175.13 1nqw h LEU 153 N 0.00 0.39 0.00 1.04 5.85 -1.23 -3.53 115.31 117.82 1nqw h LEU 153 Ca -0.15 -0.60 0.00 0.00 0.84 0.00 0.00 57.88 57.97 1nqw h LEU 153 Cb 1.11 -0.13 0.00 0.00 0.37 0.00 0.00 40.66 42.01 1nqw h LEU 153 CO 0.01 1.51 0.00 -1.14 -0.34 0.00 0.00 178.44 178.48