#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xn6 n GLU 2 N 0.00 0.00 -1.38 0.03 0.00 -1.26 -5.15 120.64 112.88 1xn6 n GLU 2 Ca 0.00 0.00 0.17 0.00 0.00 0.00 0.00 57.16 57.33 1xn6 n GLU 2 Cb 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 31.44 31.37 1xn6 n GLU 2 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.13 178.17 1xn6 n GLN 3 N 0.00 -2.98 -4.36 5.31 6.02 -1.26 -4.94 117.38 115.17 1xn6 n GLN 3 Ca 0.00 2.32 -0.27 0.00 -0.01 0.00 0.00 57.00 59.05 1xn6 n GLN 3 Cb 0.00 -3.57 -0.12 0.00 1.02 0.00 0.00 30.24 27.57 1xn6 n GLN 3 CO 0.00 0.00 0.00 -0.65 -1.01 0.00 0.00 177.06 175.40 1xn6 s GLN 4 N -3.78 1.33 0.12 -1.09 -1.52 -1.26 -5.15 119.66 108.31 1xn6 s GLN 4 Ca 0.00 -1.33 -0.01 0.00 -1.95 0.00 0.00 55.36 52.07 1xn6 s GLN 4 Cb 0.00 -1.70 -0.04 0.00 -0.22 0.00 0.00 33.01 31.05 1xn6 s GLN 4 CO 0.00 0.39 0.04 -0.80 -0.25 0.00 0.00 175.29 174.67 1xn6 s ASN 5 N -2.18 0.37 0.24 5.90 -0.87 -1.26 -5.11 114.94 112.02 1xn6 s ASN 5 Ca 0.13 -1.17 0.00 0.00 -1.57 0.00 0.00 52.86 50.25 1xn6 s ASN 5 Cb -0.09 0.27 0.00 0.00 -0.02 0.00 0.00 41.25 41.41 1xn6 s ASN 5 CO 0.06 -0.70 0.00 0.35 -2.57 0.00 0.00 177.10 174.24 1xn6 n THR 6 N -0.06 0.00 -2.60 1.60 -2.24 -1.26 -4.38 114.28 105.34 1xn6 n THR 6 Ca -0.07 0.00 -0.43 0.00 -2.27 0.00 0.00 64.05 61.28 1xn6 n THR 6 Cb 0.63 -0.07 -0.02 0.00 -2.10 0.00 0.00 70.33 68.77 1xn6 n THR 6 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 1xn6 s LEU 7 N 0.00 4.04 0.71 3.22 1.43 -1.26 -4.82 118.68 122.00 1xn6 s LEU 7 Ca 0.00 1.31 -0.17 0.00 -1.03 0.00 0.00 54.13 54.23 1xn6 s LEU 7 Cb 0.00 -3.54 -0.13 0.00 0.03 0.00 0.00 46.19 42.55 1xn6 s LEU 7 CO 0.00 -0.78 -0.22 0.59 0.23 0.00 0.00 176.35 176.17 1xn6 n ASN 8 N 6.62 -3.98 -4.68 2.29 4.13 -1.26 -4.88 115.26 113.50 1xn6 n ASN 8 Ca 0.12 0.49 -0.39 0.00 1.68 0.00 0.00 54.58 56.48 1xn6 n ASN 8 Cb 0.46 -0.89 -0.06 0.00 -1.54 0.00 0.00 39.78 37.75 1xn6 n ASN 8 CO 0.00 0.00 0.00 -1.81 0.28 0.00 0.00 177.26 175.73 1xn6 s ASP 9 N -1.09 6.70 -0.93 6.41 1.01 -1.26 -4.95 116.67 122.55 1xn6 s ASP 9 Ca 0.53 0.84 -0.26 0.00 0.71 0.00 0.00 52.55 54.36 1xn6 s ASP 9 Cb -0.37 -2.33 -0.18 0.00 1.01 0.00 0.00 42.92 41.06 1xn6 s ASP 9 CO 0.70 -0.16 2.28 -0.63 0.21 0.00 0.00 175.17 177.57 1xn6 s ILE 10 N 1.35 3.01 -0.09 0.77 1.01 -0.99 -4.85 121.20 121.41 1xn6 s ILE 10 Ca 0.28 -0.02 -0.17 0.00 0.00 0.00 0.00 60.65 60.74 1xn6 s ILE 10 Cb -0.16 -3.46 -0.05 0.00 0.01 0.00 0.00 42.46 38.80 1xn6 s ILE 10 CO 0.11 -0.02 0.45 -0.75 0.00 0.00 0.00 174.94 174.73 1xn6 s LYS 11 N 8.73 4.24 -0.51 2.79 2.20 -1.23 -2.58 119.74 133.37 1xn6 s LYS 11 Ca 0.88 0.42 0.04 0.00 -0.36 0.00 0.00 55.97 56.95 1xn6 s LYS 11 Cb -0.09 -3.38 0.17 0.00 -1.51 0.00 0.00 37.83 33.02 1xn6 s LYS 11 CO 0.13 0.31 0.40 1.04 -0.36 0.00 0.00 175.35 176.86 1xn6 n GLN 12 N 3.16 0.76 -2.60 4.03 3.00 -0.13 -4.90 117.38 120.69 1xn6 n GLN 12 Ca -0.09 -3.62 -0.43 0.00 -0.01 0.00 0.00 57.00 52.85 1xn6 n GLN 12 Cb 0.52 -1.87 -0.02 0.00 0.00 0.00 0.00 30.24 28.86 1xn6 n GLN 12 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.06 178.05 1xn6 s THR 13 N -0.50 4.59 0.02 5.09 2.01 -1.25 -2.44 115.64 123.17 1xn6 s THR 13 Ca 0.30 1.89 -0.11 0.00 0.31 0.00 0.00 61.69 64.09 1xn6 s THR 13 Cb 0.02 -4.22 0.01 0.00 0.01 0.00 0.00 72.50 68.32 1xn6 s THR 13 CO -0.19 -0.06 0.23 -0.51 -0.69 0.00 0.00 174.62 173.40 1xn6 s ILE 14 N 2.53 0.09 -0.16 1.82 2.07 0.44 -4.97 121.20 123.01 1xn6 s ILE 14 Ca 0.49 -0.73 -0.02 0.00 -1.41 0.00 0.00 60.65 58.99 1xn6 s ILE 14 Cb -0.19 -0.76 -0.01 0.00 0.13 0.00 0.00 42.46 41.63 1xn6 s ILE 14 CO 0.15 -0.40 -0.09 -0.69 -1.91 0.00 0.00 174.94 172.00 1xn6 s VAL 15 N -2.06 3.22 0.34 4.00 1.01 -1.26 0.16 120.40 125.81 1xn6 s VAL 15 Ca -0.09 -0.58 0.09 0.00 0.00 0.00 0.00 61.98 61.40 1xn6 s VAL 15 Cb -0.03 -2.40 -0.05 0.00 0.00 0.00 0.00 36.38 33.90 1xn6 s VAL 15 CO -0.01 0.49 0.08 -0.36 0.00 0.00 0.00 175.10 175.30 1xn6 s PHE 16 N 0.75 2.65 -1.23 5.22 0.08 -1.01 -5.00 117.98 119.44 1xn6 s PHE 16 Ca -0.04 -0.39 -0.05 0.00 0.12 0.00 0.00 56.93 56.57 1xn6 s PHE 16 Cb -0.15 -1.55 0.19 0.00 -0.57 0.00 0.00 43.02 40.93 1xn6 s PHE 16 CO 0.02 0.41 2.08 -1.71 -0.10 0.00 0.00 175.22 175.92 1xn6 n ASN 17 N -1.06 7.15 -2.75 1.36 2.85 -1.26 -3.07 115.26 118.48 1xn6 n ASN 17 Ca -0.04 -3.27 -0.13 0.00 -0.11 0.00 0.00 54.58 51.03 1xn6 n ASN 17 Cb 0.61 -1.34 -0.03 0.00 1.24 0.00 0.00 39.78 40.27 1xn6 n ASN 17 CO 0.00 0.00 0.00 0.00 -2.11 0.00 0.00 177.26 175.15 1xn6 n ALA 18 N 1.76 -0.29 -2.77 5.20 0.00 0.14 -4.88 120.51 119.67 1xn6 n ALA 18 Ca 0.51 -1.42 -0.28 0.00 0.00 0.00 0.00 53.44 52.25 1xn6 n ALA 18 Cb 0.28 1.15 -0.06 0.00 0.00 0.00 0.00 19.45 20.82 1xn6 n ALA 18 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.50 176.38 1xn6 s SER 19 N -2.90 5.42 0.46 0.00 0.01 -1.25 -0.83 113.70 114.61 1xn6 s SER 19 Ca 0.25 -0.13 0.23 0.00 1.31 0.00 0.00 55.95 57.62 1xn6 s SER 19 Cb -0.01 -1.40 1.24 0.00 0.21 0.00 0.00 66.02 66.06 1xn6 s SER 19 CO 0.18 0.10 1.86 -0.29 0.41 0.00 0.00 173.24 175.50 1xn6 h ILE 20 N 2.28 0.61 -0.15 1.44 2.10 -1.89 0.84 117.51 122.74 1xn6 h ILE 20 Ca -0.47 -0.09 -0.17 0.00 1.08 0.00 0.00 64.86 65.21 1xn6 h ILE 20 Cb 1.19 0.34 -0.01 0.00 -1.09 0.00 0.00 36.82 37.25 1xn6 h ILE 20 CO 0.63 0.05 -0.61 1.56 -1.08 0.00 0.00 178.15 178.70 1xn6 h GLN 21 N 0.25 0.50 0.15 2.19 1.08 -1.94 -0.38 115.11 116.97 1xn6 h GLN 21 Ca 0.47 -0.34 -0.01 0.00 -1.45 0.00 0.00 58.65 57.32 1xn6 h GLN 21 Cb 1.42 0.05 0.00 0.00 -0.05 0.00 0.00 27.48 28.90 1xn6 h GLN 21 CO -0.13 0.95 -0.07 -0.22 -0.95 0.00 0.00 178.83 178.41 1xn6 h LYS 22 N 0.37 -0.20 -0.95 1.46 3.64 -0.07 -2.26 116.57 118.57 1xn6 h LYS 22 Ca -0.01 0.01 0.15 0.00 -1.27 0.00 0.00 60.65 59.54 1xn6 h LYS 22 Cb 1.16 0.05 -0.08 0.00 -0.41 0.00 0.00 32.23 32.94 1xn6 h LYS 22 CO 0.11 0.18 0.60 0.28 -2.27 0.00 0.00 179.45 178.35 1xn6 h VAL 23 N -0.95 0.83 -0.40 2.00 2.07 0.25 0.21 116.25 120.26 1xn6 h VAL 23 Ca -0.02 -0.27 -0.01 0.00 0.82 0.00 0.00 66.70 67.23 1xn6 h VAL 23 Cb 0.47 -0.02 -0.02 0.00 -1.52 0.00 0.00 31.29 30.20 1xn6 h VAL 23 CO 0.03 0.14 0.23 -0.25 0.02 0.00 0.00 177.57 177.74 1xn6 h TRP 24 N 0.78 0.54 -0.62 1.57 2.91 -1.09 -1.03 115.95 119.01 1xn6 h TRP 24 Ca 0.49 -0.01 0.14 0.00 1.13 0.00 0.00 58.89 60.64 1xn6 h TRP 24 Cb 0.71 -0.17 -0.03 0.00 -0.51 0.00 0.00 29.16 29.15 1xn6 h TRP 24 CO -0.00 0.41 0.43 1.03 -1.03 0.00 0.00 178.44 179.27 1xn6 h SER 25 N 0.52 0.21 0.79 2.65 0.87 0.00 1.25 113.55 119.84 1xn6 h SER 25 Ca 0.14 0.01 0.00 0.00 -1.23 0.00 0.00 61.79 60.71 1xn6 h SER 25 Cb 0.04 -0.03 0.00 0.00 -0.44 0.00 0.00 62.40 61.96 1xn6 h SER 25 CO -0.02 0.11 0.00 0.52 -0.53 0.00 0.00 176.83 176.91 1xn6 n VAL 26 N -4.43 0.75 -2.58 2.23 0.31 -0.41 -2.90 118.33 111.30 1xn6 n VAL 26 Ca 0.11 0.13 -0.14 0.00 -0.01 0.00 0.00 64.34 64.44 1xn6 n VAL 26 Cb 0.53 -0.94 0.02 0.00 -0.91 0.00 0.00 33.84 32.54 1xn6 n VAL 26 CO 0.00 0.00 0.00 1.33 -1.32 0.00 0.00 176.83 176.84 1xn6 n VAL 27 N -1.90 1.57 -2.28 2.52 0.24 0.42 -3.98 118.33 114.92 1xn6 n VAL 27 Ca 0.04 -3.66 -0.01 0.00 -2.04 0.00 0.00 64.34 58.66 1xn6 n VAL 27 Cb 0.25 0.07 0.02 0.00 -1.47 0.00 0.00 33.84 32.72 1xn6 n VAL 27 CO 0.00 0.00 0.00 -1.54 -2.14 0.00 0.00 176.83 173.15 1xn6 n SER 28 N -0.33 -0.50 -3.64 -1.34 3.41 -0.60 -4.92 113.62 105.69 1xn6 n SER 28 Ca 0.20 -1.23 -0.14 0.00 -0.26 0.00 0.00 58.87 57.45 1xn6 n SER 28 Cb 0.79 0.21 -0.06 0.00 -0.26 0.00 0.00 64.21 64.89 1xn6 n SER 28 CO 0.00 0.00 0.00 0.42 -0.16 0.00 0.00 175.04 175.30 1xn6 s THR 29 N 0.03 0.00 -0.21 6.66 -4.23 -1.23 -4.90 115.64 111.76 1xn6 s THR 29 Ca 0.02 -1.71 -0.12 0.00 -1.18 0.00 0.00 61.69 58.71 1xn6 s THR 29 Cb 0.11 -2.49 -0.19 0.00 1.34 0.00 0.00 72.50 71.27 1xn6 s THR 29 CO -0.03 0.00 0.05 0.00 -0.54 0.00 0.00 174.62 174.09 1xn6 n ALA 30 N -0.47 1.02 0.11 3.99 0.00 -1.26 -3.71 120.51 120.19 1xn6 n ALA 30 Ca 0.02 -0.76 -0.23 0.00 0.00 0.00 0.00 53.44 52.47 1xn6 n ALA 30 Cb 0.63 -0.35 -0.14 0.00 0.00 0.00 0.00 19.45 19.58 1xn6 n ALA 30 CO 0.00 0.00 0.00 1.49 0.00 0.00 0.00 177.50 178.99 1xn6 h GLU 31 N -0.54 0.57 0.09 0.00 4.81 -1.96 -1.92 114.58 115.62 1xn6 h GLU 31 Ca -0.49 -0.84 0.02 0.00 -0.13 0.00 0.00 59.36 57.91 1xn6 h GLU 31 Cb 1.67 0.29 -0.03 0.00 0.63 0.00 0.00 28.75 31.32 1xn6 h GLU 31 CO -0.16 1.39 -0.20 0.78 -0.73 0.00 0.00 179.01 180.09 1xn6 h GLY 32 N 0.36 -0.34 0.81 1.92 0.00 -1.86 0.12 103.07 104.08 1xn6 h GLY 32 Ca -0.21 0.23 -0.03 0.00 0.00 0.00 0.00 47.33 47.32 1xn6 h GLY 32 CO 0.25 -0.18 -0.01 -2.22 0.00 0.00 0.00 176.54 174.38 1xn6 h ILE 33 N -0.36 1.26 -0.01 2.60 2.04 -1.67 -1.93 117.51 119.43 1xn6 h ILE 33 Ca 0.03 -0.89 0.00 0.00 1.00 0.00 0.00 64.86 65.00 1xn6 h ILE 33 Cb 0.39 1.47 -0.00 0.00 -0.74 0.00 0.00 36.82 37.94 1xn6 h ILE 33 CO -0.12 0.27 0.25 0.00 0.00 0.00 0.00 178.15 178.55 1xn6 h ALA 34 N 0.77 1.26 0.00 1.87 0.00 -1.07 1.19 119.26 123.29 1xn6 h ALA 34 Ca 0.05 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.96 1xn6 h ALA 34 Cb 0.41 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.20 1xn6 h ALA 34 CO 0.01 -0.25 0.00 0.45 0.00 0.00 0.00 179.25 179.46 1xn6 n SER 35 N -2.95 0.00 -2.69 0.00 2.88 0.38 -3.94 113.62 107.30 1xn6 n SER 35 Ca -0.02 -0.31 -0.05 0.00 -1.33 0.00 0.00 58.87 57.16 1xn6 n SER 35 Cb 0.31 -0.18 0.08 0.00 -0.75 0.00 0.00 64.21 63.67 1xn6 n SER 35 CO 0.00 0.00 0.00 -2.67 -1.23 0.00 0.00 175.04 171.14 1xn6 n TRP 36 N -1.18 -1.29 0.00 0.66 4.27 0.40 -4.73 117.44 115.57 1xn6 n TRP 36 Ca 0.14 -1.07 0.00 0.00 -3.89 0.00 0.00 57.50 52.67 1xn6 n TRP 36 Cb 0.15 1.27 0.00 0.00 -1.36 0.00 0.00 31.31 31.36 1xn6 n TRP 36 CO 0.00 0.00 0.00 0.34 -2.29 0.00 0.00 177.69 175.74 1xn6 n PHE 37 N 1.11 0.00 0.00 -2.67 7.35 -0.65 -4.91 117.46 117.68 1xn6 n PHE 37 Ca 0.01 0.00 0.00 0.00 -0.76 0.00 0.00 57.45 56.70 1xn6 n PHE 37 Cb 0.71 0.00 0.00 0.00 0.35 0.00 0.00 39.48 40.54 1xn6 n PHE 37 CO 0.00 0.00 0.00 -1.33 -0.76 0.00 0.00 176.76 174.67 1xn6 n MET 38 N 0.00 0.00 -2.43 -4.13 2.81 -1.25 -5.01 117.12 107.11 1xn6 n MET 38 Ca 0.00 0.00 -0.42 0.00 -1.81 0.00 0.00 57.70 55.47 1xn6 n MET 38 Cb 0.00 0.00 -0.03 0.00 -0.71 0.00 0.00 33.22 32.48 1xn6 n MET 38 CO 0.00 0.00 0.00 -1.25 1.51 0.00 0.00 175.97 176.23 1xn6 s PRO 39 N -2.00 4.31 0.00 0.03 0.04 -1.25 -3.90 135.00 132.23 1xn6 s PRO 39 Ca 0.00 1.69 -0.00 0.00 0.04 0.00 0.00 61.00 62.73 1xn6 s PRO 39 Cb 0.00 -3.62 0.00 0.00 0.04 0.00 0.00 34.50 30.92 1xn6 s PRO 39 CO 0.00 -0.54 0.01 0.27 0.04 0.00 0.00 177.00 176.78 1xn6 n ASN 40 N 5.66 -0.02 -2.94 6.66 0.23 -1.26 -0.90 115.26 122.68 1xn6 n ASN 40 Ca 0.12 -1.01 -0.27 0.00 -0.53 0.00 0.00 54.58 52.89 1xn6 n ASN 40 Cb 0.46 0.04 -0.04 0.00 -2.08 0.00 0.00 39.78 38.15 1xn6 n ASN 40 CO 0.00 0.00 0.00 -0.67 -0.93 0.00 0.00 177.26 175.66 1xn6 n ASP 41 N -0.85 4.33 -3.83 0.53 -0.08 -1.24 -4.87 116.55 110.55 1xn6 n ASP 41 Ca -0.00 -3.66 -0.41 0.00 -1.51 0.00 0.00 54.79 49.21 1xn6 n ASP 41 Cb 0.01 -0.56 -0.02 0.00 2.34 0.00 0.00 41.12 42.89 1xn6 n ASP 41 CO 0.00 0.00 0.00 0.33 0.12 0.00 0.00 177.20 177.65 1xn6 n PHE 42 N -0.23 -0.76 -4.01 -0.67 7.35 -1.26 -4.88 117.46 113.00 1xn6 n PHE 42 Ca 0.31 0.78 -0.21 0.00 -0.76 0.00 0.00 57.45 57.56 1xn6 n PHE 42 Cb 0.41 -1.68 -0.17 0.00 0.35 0.00 0.00 39.48 38.40 1xn6 n PHE 42 CO 0.00 0.00 0.00 0.54 -0.76 0.00 0.00 176.76 176.54 1xn6 s VAL 43 N -1.01 0.51 -1.32 -2.13 0.11 -1.26 -4.69 120.40 110.61 1xn6 s VAL 43 Ca 0.55 -0.05 -0.10 0.00 -2.93 0.00 0.00 61.98 59.45 1xn6 s VAL 43 Cb -0.75 -0.58 0.14 0.00 -1.53 0.00 0.00 36.38 33.65 1xn6 s VAL 43 CO 0.50 0.25 1.99 -0.11 -3.33 0.00 0.00 175.10 174.40 1xn6 n LEU 44 N 4.48 6.82 -3.74 2.54 7.94 -1.26 -4.87 117.00 128.90 1xn6 n LEU 44 Ca -0.18 -4.57 -0.14 0.00 -1.11 0.00 0.00 56.01 50.01 1xn6 n LEU 44 Cb 0.50 -1.50 -0.15 0.00 0.53 0.00 0.00 43.42 42.81 1xn6 n LEU 44 CO 0.18 1.39 -0.23 -1.61 -1.11 0.00 0.00 177.39 176.01 1xn6 s GLU 45 N 0.81 0.09 0.39 1.96 2.02 -1.26 -5.11 118.70 117.61 1xn6 s GLU 45 Ca 0.42 0.38 -0.27 0.00 0.02 0.00 0.00 54.97 55.52 1xn6 s GLU 45 Cb 0.11 -0.19 -0.10 0.00 0.10 0.00 0.00 34.13 34.05 1xn6 s GLU 45 CO -0.02 -0.17 1.47 0.28 0.02 0.00 0.00 175.26 176.84 1xn6 n VAL 46 N 4.27 2.18 -2.53 2.63 0.31 -1.26 -1.46 118.33 122.47 1xn6 n VAL 46 Ca -0.26 -0.50 -0.10 0.00 -0.01 0.00 0.00 64.34 63.48 1xn6 n VAL 46 Cb 0.51 -1.94 -0.00 0.00 -0.91 0.00 0.00 33.84 31.50 1xn6 n VAL 46 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1xn6 n GLY 47 N 0.48 -0.50 2.78 2.92 0.00 -1.09 -4.84 105.19 104.96 1xn6 n GLY 47 Ca 0.02 0.01 -0.37 0.00 0.00 0.00 0.00 46.02 45.68 1xn6 n GLY 47 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 173.32 174.89 1xn6 n HIS 48 N -3.16 2.86 -1.30 1.61 -0.00 -0.53 -4.95 115.22 109.75 1xn6 n HIS 48 Ca -0.09 -3.10 -0.36 0.00 -0.00 0.00 0.00 57.72 54.17 1xn6 n HIS 48 Cb 0.57 -0.99 0.07 0.00 -0.00 0.00 0.00 29.99 29.64 1xn6 n HIS 48 CO 0.00 0.00 0.00 -0.85 -0.00 0.00 0.00 176.34 175.49 1xn6 n GLU 49 N 0.77 0.35 -2.64 1.57 0.28 -1.26 -4.60 120.64 115.11 1xn6 n GLU 49 Ca 0.31 0.16 -0.06 0.00 -0.16 0.00 0.00 57.16 57.41 1xn6 n GLU 49 Cb 0.34 -1.87 -0.02 0.00 1.43 0.00 0.00 31.44 31.32 1xn6 n GLU 49 CO 0.00 0.00 0.00 1.97 -0.16 0.00 0.00 177.13 178.94 1xn6 n PHE 50 N -2.32 -0.54 -4.49 -1.84 -1.74 -0.69 -5.01 117.46 100.83 1xn6 n PHE 50 Ca 0.11 -0.95 -0.32 0.00 -0.56 0.00 0.00 57.45 55.73 1xn6 n PHE 50 Cb 0.50 0.15 -0.11 0.00 1.52 0.00 0.00 39.48 41.54 1xn6 n PHE 50 CO 0.00 0.00 0.00 -1.01 -0.56 0.00 0.00 176.76 175.19 1xn6 s HIS 51 N -3.33 2.85 0.21 2.97 3.76 -1.26 -3.39 115.29 117.10 1xn6 s HIS 51 Ca 0.13 -0.06 0.04 0.00 -0.15 0.00 0.00 55.06 55.02 1xn6 s HIS 51 Cb 0.00 -1.60 -0.05 0.00 1.11 0.00 0.00 32.58 32.05 1xn6 s HIS 51 CO 0.09 0.36 -0.04 0.08 -0.85 0.00 0.00 174.74 174.38 1xn6 s VAL 52 N -0.98 1.16 -0.13 -0.90 1.01 -1.26 -3.68 120.40 115.61 1xn6 s VAL 52 Ca 0.17 -2.06 0.02 0.00 0.00 0.00 0.00 61.98 60.11 1xn6 s VAL 52 Cb -0.11 -2.21 0.00 0.00 0.00 0.00 0.00 36.38 34.06 1xn6 s VAL 52 CO 0.07 -0.45 -0.20 -1.58 0.00 0.00 0.00 175.10 172.95 1xn6 s GLN 53 N -3.81 3.12 0.25 2.72 2.00 -0.08 -4.08 119.66 119.77 1xn6 s GLN 53 Ca 0.25 -0.82 0.08 0.00 -2.00 0.00 0.00 55.36 52.87 1xn6 s GLN 53 Cb 0.04 -2.47 -0.05 0.00 0.80 0.00 0.00 33.01 31.33 1xn6 s GLN 53 CO 0.07 0.07 -0.11 0.45 -0.50 0.00 0.00 175.29 175.27 1xn6 s SER 54 N 0.64 2.75 0.23 6.67 0.15 -1.23 -3.82 113.70 119.09 1xn6 s SER 54 Ca -0.10 -1.10 0.10 0.00 0.70 0.00 0.00 55.95 55.54 1xn6 s SER 54 Cb -0.16 -0.17 0.18 0.00 -1.71 0.00 0.00 66.02 64.17 1xn6 s SER 54 CO 0.02 -0.23 1.51 1.55 1.20 0.00 0.00 173.24 177.29 1xn6 h PRO 55 N 2.40 0.00 0.00 5.44 0.13 -2.00 -3.35 132.00 134.62 1xn6 h PRO 55 Ca -0.39 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 64.73 1xn6 h PRO 55 Cb 1.23 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.36 1xn6 h PRO 55 CO 0.64 0.72 -0.33 0.35 -0.23 0.00 0.00 178.00 179.16 1xn6 h PHE 56 N 0.00 0.00 -2.87 1.56 3.57 -2.04 -3.50 116.94 113.65 1xn6 h PHE 56 Ca -0.01 0.00 0.03 0.00 3.53 0.00 0.00 57.97 61.53 1xn6 h PHE 56 Cb 1.31 0.00 -0.01 0.00 2.79 0.00 0.00 35.95 40.04 1xn6 h PHE 56 CO 0.00 0.13 0.35 0.20 -2.23 0.00 0.00 178.31 176.76 1xn6 s GLY 57 N -4.00 0.28 -0.02 2.40 0.00 -1.26 -5.14 107.32 99.58 1xn6 s GLY 57 Ca -0.10 -0.61 -0.30 0.00 0.00 0.00 0.00 44.72 43.71 1xn6 s GLY 57 CO 0.17 0.38 1.20 2.56 0.00 0.00 0.00 173.10 177.42 1xn6 s PRO 58 N -2.36 4.37 -0.32 2.90 0.04 -1.26 -3.47 135.00 134.90 1xn6 s PRO 58 Ca 0.17 1.71 -0.02 0.00 0.04 0.00 0.00 61.00 62.90 1xn6 s PRO 58 Cb -0.04 -3.50 0.11 0.00 0.04 0.00 0.00 34.50 31.11 1xn6 s PRO 58 CO 0.10 -0.39 0.15 -1.54 0.04 0.00 0.00 177.00 175.35 1xn6 s SER 59 N 1.38 3.55 0.65 6.66 1.04 -1.26 -4.90 113.70 120.83 1xn6 s SER 59 Ca 0.57 -1.72 -0.13 0.00 0.48 0.00 0.00 55.95 55.15 1xn6 s SER 59 Cb -0.26 -0.57 -0.01 0.00 0.10 0.00 0.00 66.02 65.28 1xn6 s SER 59 CO 0.24 -0.39 1.06 -2.16 0.98 0.00 0.00 173.24 172.97 1xn6 s PRO 60 N 1.56 3.12 0.22 4.02 0.04 -1.26 -4.20 135.00 138.49 1xn6 s PRO 60 Ca 0.12 1.04 0.08 0.00 0.04 0.00 0.00 61.00 62.28 1xn6 s PRO 60 Cb -0.19 -2.01 -0.05 0.00 0.04 0.00 0.00 34.50 32.29 1xn6 s PRO 60 CO -0.21 -0.96 -0.15 0.00 0.04 0.00 0.00 177.00 175.72 1xn6 s LYS 62 N -3.63 0.06 0.48 0.00 2.20 -1.13 -1.71 119.74 116.01 1xn6 s LYS 62 Ca 0.24 0.18 -0.24 0.00 -0.36 0.00 0.00 55.97 55.79 1xn6 s LYS 62 Cb -0.01 -1.01 -0.07 0.00 -1.51 0.00 0.00 37.83 35.22 1xn6 s LYS 62 CO 0.08 -0.44 1.39 0.28 -0.36 0.00 0.00 175.35 176.30 1xn6 n VAL 63 N 5.27 3.12 -0.06 4.02 0.31 -1.26 -0.44 118.33 129.28 1xn6 n VAL 63 Ca -0.05 -0.50 -0.11 0.00 -0.01 0.00 0.00 64.34 63.68 1xn6 n VAL 63 Cb 0.50 -1.75 -0.04 0.00 -0.91 0.00 0.00 33.84 31.64 1xn6 n VAL 63 CO 0.00 0.00 0.00 0.18 -1.32 0.00 0.00 176.83 175.69 1xn6 n LEU 64 N -0.41 1.53 -4.06 7.52 4.77 0.13 -2.66 117.00 123.82 1xn6 n LEU 64 Ca 0.07 0.25 -0.14 0.00 -0.03 0.00 0.00 56.01 56.16 1xn6 n LEU 64 Cb 0.42 -0.58 -0.12 0.00 -2.33 0.00 0.00 43.42 40.81 1xn6 n LEU 64 CO 0.57 -0.16 -0.41 -0.70 -1.33 0.00 0.00 177.39 175.37 1xn6 s GLU 65 N -2.51 0.56 -0.09 3.23 2.56 -1.03 -4.65 118.70 116.77 1xn6 s GLU 65 Ca -0.21 -0.70 0.03 0.00 0.00 0.00 0.00 54.97 54.08 1xn6 s GLU 65 Cb 0.05 -0.39 0.01 0.00 2.00 0.00 0.00 34.13 35.80 1xn6 s GLU 65 CO 0.30 0.08 -0.17 0.42 -0.56 0.00 0.00 175.26 175.32 1xn6 s ILE 66 N -1.18 1.59 -0.50 -3.70 1.01 -1.26 -1.15 121.20 116.01 1xn6 s ILE 66 Ca -0.07 -0.73 0.06 0.00 0.00 0.00 0.00 60.65 59.91 1xn6 s ILE 66 Cb -0.09 -1.42 0.22 0.00 0.01 0.00 0.00 42.46 41.18 1xn6 s ILE 66 CO 0.01 0.46 0.82 0.47 0.00 0.00 0.00 174.94 176.69 1xn6 n ASP 67 N 3.84 -3.13 -0.26 3.58 8.00 -0.05 -4.99 116.55 123.56 1xn6 n ASP 67 Ca -0.20 -3.05 0.01 0.00 0.71 0.00 0.00 54.79 52.25 1xn6 n ASP 67 Cb 0.52 1.76 0.08 0.00 -0.02 0.00 0.00 41.12 43.46 1xn6 n ASP 67 CO 0.00 0.00 0.00 -0.08 -0.39 0.00 0.00 177.20 176.73 1xn6 h GLU 68 N 4.48 -0.02 -2.67 -1.24 4.81 -1.97 1.17 114.58 119.13 1xn6 h GLU 68 Ca -0.05 0.00 -0.29 0.00 -0.13 0.00 0.00 59.36 58.89 1xn6 h GLU 68 Cb 1.07 0.00 -0.02 0.00 0.63 0.00 0.00 28.75 30.44 1xn6 h GLU 68 CO 0.16 -0.01 1.23 -0.35 -0.73 0.00 0.00 179.01 179.31 1xn6 n PRO 69 N -5.49 2.04 0.00 0.92 -0.04 -1.26 -4.00 135.00 127.17 1xn6 n PRO 69 Ca 0.09 -1.18 0.00 0.00 -0.04 0.00 0.00 63.50 62.37 1xn6 n PRO 69 Cb 0.38 -2.18 0.00 0.00 -0.04 0.00 0.00 33.50 31.66 1xn6 n PRO 69 CO 0.00 0.00 0.00 0.09 -0.04 0.00 0.00 175.50 175.55 1xn6 n ASN 70 N 3.18 0.00 -0.45 3.54 5.03 -0.45 -5.13 115.26 120.98 1xn6 n ASN 70 Ca 0.44 0.00 0.00 0.00 0.87 0.00 0.00 54.58 55.89 1xn6 n ASN 70 Cb 0.47 0.00 0.00 0.00 -1.02 0.00 0.00 39.78 39.23 1xn6 n ASN 70 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.26 175.43 1xn6 n HIS 71 N 0.00 -0.05 -3.79 3.10 1.44 0.39 -2.43 115.22 113.88 1xn6 n HIS 71 Ca 0.00 0.00 -0.09 0.00 -2.01 0.00 0.00 57.72 55.62 1xn6 n HIS 71 Cb 0.00 0.00 -0.03 0.00 0.12 0.00 0.00 29.99 30.08 1xn6 n HIS 71 CO 0.00 0.00 0.00 -0.48 -2.81 0.00 0.00 176.34 173.05 1xn6 s LEU 72 N 0.00 -0.10 0.05 2.39 2.34 -1.26 -0.87 118.68 121.23 1xn6 s LEU 72 Ca 0.00 -0.54 0.02 0.00 0.06 0.00 0.00 54.13 53.68 1xn6 s LEU 72 Cb 0.00 2.38 -0.03 0.00 -0.56 0.00 0.00 46.19 47.99 1xn6 s LEU 72 CO 0.00 -1.18 -0.08 -0.94 -1.06 0.00 0.00 176.35 173.09 1xn6 s SER 73 N -2.90 0.97 -0.18 1.48 1.04 -0.30 -3.28 113.70 110.53 1xn6 s SER 73 Ca 0.11 -0.61 -0.22 0.00 0.48 0.00 0.00 55.95 55.70 1xn6 s SER 73 Cb -0.03 0.03 0.06 0.00 0.10 0.00 0.00 66.02 66.18 1xn6 s SER 73 CO 0.02 -0.22 0.60 0.72 0.98 0.00 0.00 173.24 175.33 1xn6 s PHE 74 N -1.64 -0.63 0.55 5.02 -0.71 -1.20 0.17 117.98 119.54 1xn6 s PHE 74 Ca -0.07 1.43 -0.04 0.00 -1.04 0.00 0.00 56.93 57.22 1xn6 s PHE 74 Cb -0.08 0.25 0.01 0.00 -1.21 0.00 0.00 43.02 41.99 1xn6 s PHE 74 CO -0.00 -0.38 0.83 -1.54 -1.34 0.00 0.00 175.22 172.79 1xn6 s SER 75 N -0.08 5.64 -0.13 1.98 1.04 0.42 -2.53 113.70 120.04 1xn6 s SER 75 Ca -0.03 0.55 0.01 0.00 0.48 0.00 0.00 55.95 56.96 1xn6 s SER 75 Cb -0.04 -1.61 0.02 0.00 0.10 0.00 0.00 66.02 64.50 1xn6 s SER 75 CO 0.03 -0.96 -0.14 0.86 0.98 0.00 0.00 173.24 174.00 1xn6 s TRP 76 N -2.85 2.05 0.80 5.02 -0.11 -0.98 -2.84 118.94 120.04 1xn6 s TRP 76 Ca 0.52 -1.07 -0.14 0.00 1.22 0.00 0.00 56.10 56.64 1xn6 s TRP 76 Cb -0.10 -1.50 0.19 0.00 -1.50 0.00 0.00 33.47 30.55 1xn6 s TRP 76 CO 0.43 -0.58 0.96 -0.25 -4.62 0.00 0.00 176.95 172.88 1xn6 n ASP 77 N 4.54 -0.52 -2.95 5.86 9.92 -0.66 -1.38 116.55 131.36 1xn6 n ASP 77 Ca -0.18 -1.25 -0.12 0.00 -0.53 0.00 0.00 54.79 52.71 1xn6 n ASP 77 Cb 0.51 -0.77 -0.02 0.00 -0.64 0.00 0.00 41.12 40.19 1xn6 n ASP 77 CO 0.00 0.00 0.00 0.35 0.13 0.00 0.00 177.20 177.68 1xn6 n THR 78 N -3.68 0.00 0.01 -3.53 -2.24 -1.26 -4.18 114.28 99.40 1xn6 n THR 78 Ca 0.12 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.90 1xn6 n THR 78 Cb 0.44 -0.13 0.00 0.00 -2.10 0.00 0.00 70.33 68.54 1xn6 n THR 78 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 1xn6 n ASP 79 N -1.65 -0.21 0.00 3.42 8.00 -1.25 -4.84 116.55 120.01 1xn6 n ASP 79 Ca 0.03 0.05 0.00 0.00 0.71 0.00 0.00 54.79 55.58 1xn6 n ASP 79 Cb 0.46 0.63 0.00 0.00 -0.02 0.00 0.00 41.12 42.19 1xn6 n ASP 79 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1xn6 n GLY 80 N -1.25 2.40 3.64 0.44 0.00 -0.48 -4.58 105.19 105.37 1xn6 n GLY 80 Ca 0.00 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.73 1xn6 n GLY 80 CO 0.00 0.00 0.00 -0.98 0.00 0.00 0.00 173.32 172.34 1xn6 s TRP 81 N -2.24 1.94 -0.04 1.61 0.51 -1.26 -4.77 118.94 114.70 1xn6 s TRP 81 Ca 0.00 1.22 0.03 0.00 -2.12 0.00 0.00 56.10 55.23 1xn6 s TRP 81 Cb 0.00 -3.19 0.00 0.00 -0.81 0.00 0.00 33.47 29.47 1xn6 s TRP 81 CO 0.00 -2.96 -0.12 0.08 -0.51 0.00 0.00 176.95 173.44 1xn6 s VAL 82 N -2.79 1.05 -0.19 4.03 1.01 0.49 -2.31 120.40 121.69 1xn6 s VAL 82 Ca 0.66 -0.50 0.01 0.00 0.00 0.00 0.00 61.98 62.14 1xn6 s VAL 82 Cb -0.20 -0.93 0.02 0.00 0.00 0.00 0.00 36.38 35.27 1xn6 s VAL 82 CO 0.59 0.32 -0.17 -0.69 0.00 0.00 0.00 175.10 175.15 1xn6 s VAL 83 N 0.21 2.22 0.01 2.92 1.01 -1.05 -0.81 120.40 124.91 1xn6 s VAL 83 Ca -0.05 -0.96 0.03 0.00 0.00 0.00 0.00 61.98 61.00 1xn6 s VAL 83 Cb -0.11 -1.98 -0.01 0.00 0.00 0.00 0.00 36.38 34.28 1xn6 s VAL 83 CO 0.01 0.47 -0.08 -0.44 0.00 0.00 0.00 175.10 175.06 1xn6 s SER 84 N 1.29 0.95 0.44 3.32 0.01 0.68 -3.22 113.70 117.18 1xn6 s SER 84 Ca 0.04 -0.27 0.07 0.00 1.31 0.00 0.00 55.95 57.10 1xn6 s SER 84 Cb -0.14 -0.07 -0.02 0.00 0.21 0.00 0.00 66.02 66.01 1xn6 s SER 84 CO -0.11 0.01 0.31 -0.36 0.41 0.00 0.00 173.24 173.50 1xn6 s PHE 85 N -0.53 2.46 0.03 2.43 0.08 -1.21 0.18 117.98 121.43 1xn6 s PHE 85 Ca -0.00 -0.60 -0.05 0.00 0.12 0.00 0.00 56.93 56.40 1xn6 s PHE 85 Cb -0.05 -2.04 -0.01 0.00 -0.57 0.00 0.00 43.02 40.35 1xn6 s PHE 85 CO 0.00 -0.07 0.09 -0.51 -0.10 0.00 0.00 175.22 174.63 1xn6 s ASP 86 N -4.07 0.17 -0.01 1.36 1.11 -0.57 -4.10 116.67 110.55 1xn6 s ASP 86 Ca 0.42 -0.49 0.00 0.00 0.18 0.00 0.00 52.55 52.67 1xn6 s ASP 86 Cb -0.00 0.21 0.01 0.00 1.07 0.00 0.00 42.92 44.20 1xn6 s ASP 86 CO 0.24 -0.47 -0.00 -0.76 1.18 0.00 0.00 175.17 175.36 1xn6 s LEU 87 N -1.95 1.81 -0.10 1.23 1.02 -1.02 -2.97 118.68 116.70 1xn6 s LEU 87 Ca -0.07 -0.01 -0.01 0.00 0.02 0.00 0.00 54.13 54.06 1xn6 s LEU 87 Cb -0.03 -0.07 0.03 0.00 0.02 0.00 0.00 46.19 46.14 1xn6 s LEU 87 CO -0.03 -0.02 -0.06 -0.75 0.02 0.00 0.00 176.35 175.51 1xn6 s LYS 88 N 0.21 1.30 -0.42 1.70 2.20 -0.72 -4.82 119.74 119.18 1xn6 s LYS 88 Ca -0.02 -0.17 -0.29 0.00 -0.36 0.00 0.00 55.97 55.14 1xn6 s LYS 88 Cb -0.03 -1.42 0.01 0.00 -1.51 0.00 0.00 37.83 34.88 1xn6 s LYS 88 CO -0.01 -0.27 1.42 0.34 -0.36 0.00 0.00 175.35 176.48 1xn6 s ASP 89 N 1.73 6.30 -0.22 1.43 2.15 -1.26 -1.17 116.67 125.64 1xn6 s ASP 89 Ca 0.04 0.80 0.03 0.00 0.43 0.00 0.00 52.55 53.85 1xn6 s ASP 89 Cb -0.13 -2.54 -0.15 0.00 -0.30 0.00 0.00 42.92 39.80 1xn6 s ASP 89 CO -0.07 -1.47 -0.18 0.18 -0.17 0.00 0.00 175.17 173.46 1xn6 n LEU 90 N 8.94 2.75 0.00 -1.34 4.77 -1.21 -4.99 117.00 125.92 1xn6 n LEU 90 Ca 0.16 -0.11 0.00 0.00 -0.03 0.00 0.00 56.01 56.03 1xn6 n LEU 90 Cb 0.48 -0.69 0.00 0.00 -2.33 0.00 0.00 43.42 40.89 1xn6 n LEU 90 CO 0.70 0.84 0.00 0.61 -1.33 0.00 0.00 177.39 178.22 1xn6 n GLY 91 N 2.39 -0.49 3.08 -0.72 0.00 -1.10 -4.96 105.19 103.40 1xn6 n GLY 91 Ca -0.39 -2.21 -0.19 0.00 0.00 0.00 0.00 46.02 43.24 1xn6 n GLY 91 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1xn6 n ASP 92 N 0.00 -3.53 -2.76 1.61 8.00 -1.26 0.19 116.55 118.79 1xn6 n ASP 92 Ca 0.00 -0.18 -0.22 0.00 0.71 0.00 0.00 54.79 55.10 1xn6 n ASP 92 Cb 0.00 -2.96 0.02 0.00 -0.02 0.00 0.00 41.12 38.16 1xn6 n ASP 92 CO 0.00 0.00 0.00 0.59 -0.39 0.00 0.00 177.20 177.40 1xn6 n ASN 93 N -2.11 -6.04 -4.38 -2.24 3.02 -1.26 -4.90 115.26 97.35 1xn6 n ASN 93 Ca -0.05 -0.19 -0.20 0.00 -0.03 0.00 0.00 54.58 54.11 1xn6 n ASN 93 Cb 0.55 -4.92 -0.10 0.00 -0.61 0.00 0.00 39.78 34.70 1xn6 n ASN 93 CO 0.00 0.00 0.00 -0.54 -2.62 0.00 0.00 177.26 174.10 1xn6 s LYS 94 N -5.46 1.42 -0.09 3.52 1.02 0.50 0.27 119.74 120.92 1xn6 s LYS 94 Ca 0.20 -1.62 -0.24 0.00 0.02 0.00 0.00 55.97 54.32 1xn6 s LYS 94 Cb -0.09 -1.31 0.05 0.00 -0.52 0.00 0.00 37.83 35.97 1xn6 s LYS 94 CO 0.24 0.23 0.56 0.99 -0.92 0.00 0.00 175.35 176.45 1xn6 s THR 95 N -2.78 0.01 -0.35 2.17 2.01 -1.09 -2.69 115.64 112.92 1xn6 s THR 95 Ca 0.24 -0.12 -0.20 0.00 0.31 0.00 0.00 61.69 61.92 1xn6 s THR 95 Cb -0.02 -0.85 -0.00 0.00 0.01 0.00 0.00 72.50 71.64 1xn6 s THR 95 CO 0.09 -0.07 0.60 -0.70 -0.69 0.00 0.00 174.62 173.85 1xn6 s GLU 96 N -0.82 3.69 -0.23 4.92 2.12 -0.31 -2.40 118.70 125.66 1xn6 s GLU 96 Ca -0.09 0.02 -0.10 0.00 0.36 0.00 0.00 54.97 55.16 1xn6 s GLU 96 Cb -0.02 -3.80 -0.05 0.00 0.26 0.00 0.00 34.13 30.52 1xn6 s GLU 96 CO 0.06 -0.69 0.14 0.12 -0.54 0.00 0.00 175.26 174.35 1xn6 s PHE 97 N 2.61 3.30 -0.21 5.30 2.19 0.43 -1.76 117.98 129.84 1xn6 s PHE 97 Ca 0.23 0.18 -0.02 0.00 0.33 0.00 0.00 56.93 57.65 1xn6 s PHE 97 Cb -0.15 -2.23 0.06 0.00 -1.31 0.00 0.00 43.02 39.40 1xn6 s PHE 97 CO 0.14 0.08 0.02 0.99 1.83 0.00 0.00 175.22 178.28 1xn6 s THR 98 N 0.93 0.75 -0.13 0.12 2.01 -1.16 0.17 115.64 118.34 1xn6 s THR 98 Ca 0.07 -0.77 -0.21 0.00 0.31 0.00 0.00 61.69 61.09 1xn6 s THR 98 Cb -0.13 -1.24 -0.03 0.00 0.01 0.00 0.00 72.50 71.10 1xn6 s THR 98 CO 0.03 -0.23 0.61 -0.22 -0.69 0.00 0.00 174.62 174.13 1xn6 s LEU 99 N 1.74 4.25 -0.17 4.42 2.96 -1.02 -1.52 118.68 129.35 1xn6 s LEU 99 Ca -0.01 0.96 0.01 0.00 -0.22 0.00 0.00 54.13 54.87 1xn6 s LEU 99 Cb -0.17 -2.91 0.03 0.00 0.50 0.00 0.00 46.19 43.63 1xn6 s LEU 99 CO -0.09 -0.14 -0.15 -0.63 -1.32 0.00 0.00 176.35 174.03 1xn6 s ILE 100 N 1.13 1.70 -0.12 6.68 1.09 0.13 -0.96 121.20 130.86 1xn6 s ILE 100 Ca 0.31 -0.79 0.00 0.00 -1.10 0.00 0.00 60.65 59.07 1xn6 s ILE 100 Cb -0.16 -1.62 0.02 0.00 -1.06 0.00 0.00 42.46 39.64 1xn6 s ILE 100 CO 0.13 0.41 -0.10 -2.28 -0.10 0.00 0.00 174.94 173.00 1xn6 s HIS 101 N 1.42 1.65 0.00 3.97 5.65 -1.07 -0.23 115.29 126.69 1xn6 s HIS 101 Ca 0.03 -0.83 0.00 0.00 0.25 0.00 0.00 55.06 54.51 1xn6 s HIS 101 Cb -0.14 -1.30 0.00 0.00 -1.18 0.00 0.00 32.58 29.96 1xn6 s HIS 101 CO -0.11 -0.52 0.00 0.41 -0.65 0.00 0.00 174.74 173.87 1xn6 n GLY 102 N 4.75 4.53 0.00 1.59 0.00 0.01 -2.36 105.19 113.71 1xn6 n GLY 102 Ca -0.15 -1.37 0.00 0.00 0.00 0.00 0.00 46.02 44.50 1xn6 n GLY 102 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1xn6 n GLY 103 N 0.00 3.49 2.53 -0.02 0.00 -1.26 0.19 105.19 110.11 1xn6 n GLY 103 Ca 0.00 -0.49 -0.17 0.00 0.00 0.00 0.00 46.02 45.36 1xn6 n GLY 103 CO 0.00 0.00 0.00 0.79 0.00 0.00 0.00 173.32 174.11 1xn6 n TRP 104 N 0.00 -2.71 0.00 1.61 7.02 -1.26 -4.92 117.44 117.18 1xn6 n TRP 104 Ca 0.00 -0.28 0.00 0.00 -1.02 0.00 0.00 57.50 56.20 1xn6 n TRP 104 Cb 0.00 -1.08 0.00 0.00 -2.42 0.00 0.00 31.31 27.81 1xn6 n TRP 104 CO 0.00 0.00 0.00 1.63 -2.02 0.00 0.00 177.69 177.30 1xn6 n LYS 105 N -2.70 0.00 -3.81 -0.99 5.02 -1.26 -4.88 118.16 109.54 1xn6 n LYS 105 Ca 0.08 0.00 -0.13 0.00 -2.02 0.00 0.00 58.31 56.24 1xn6 n LYS 105 Cb 0.34 -0.19 -0.13 0.00 -0.02 0.00 0.00 35.03 35.03 1xn6 n LYS 105 CO 0.00 0.00 0.00 -1.01 -0.52 0.00 0.00 177.40 175.87 1xn6 s HIS 106 N -1.96 -0.14 -0.86 2.13 3.76 -1.26 -4.14 115.29 112.83 1xn6 s HIS 106 Ca 0.00 0.37 -0.25 0.00 -0.15 0.00 0.00 55.06 55.03 1xn6 s HIS 106 Cb 0.00 0.01 0.00 0.00 1.11 0.00 0.00 32.58 33.70 1xn6 s HIS 106 CO 0.00 -0.09 1.64 -1.25 -0.85 0.00 0.00 174.74 174.19 1xn6 s PRO 107 N 0.35 3.02 0.00 8.40 0.04 -1.26 -2.91 135.00 142.65 1xn6 s PRO 107 Ca -0.02 -0.39 0.00 0.00 0.04 0.00 0.00 61.00 60.62 1xn6 s PRO 107 Cb -0.04 -4.87 0.00 0.00 0.04 0.00 0.00 34.50 29.63 1xn6 s PRO 107 CO -0.01 -2.65 0.00 -0.25 0.04 0.00 0.00 177.00 174.12 1xn6 n ASP 108 N 11.24 0.00 -4.76 6.66 9.92 -1.26 -5.02 116.55 133.33 1xn6 n ASP 108 Ca 0.27 0.00 -0.40 0.00 -0.53 0.00 0.00 54.79 54.14 1xn6 n ASP 108 Cb 0.50 0.00 -0.06 0.00 -0.64 0.00 0.00 41.12 40.92 1xn6 n ASP 108 CO 0.00 0.00 0.00 -1.83 0.13 0.00 0.00 177.20 175.50 1xn6 s GLU 109 N 0.00 4.75 -0.17 -1.24 -1.05 -1.14 -4.92 118.70 114.92 1xn6 s GLU 109 Ca 0.00 1.36 -0.13 0.00 -0.15 0.00 0.00 54.97 56.05 1xn6 s GLU 109 Cb 0.00 -3.27 -0.05 0.00 -0.44 0.00 0.00 34.13 30.37 1xn6 s GLU 109 CO 0.00 0.54 0.26 0.42 0.95 0.00 0.00 175.26 177.43 1xn6 s ILE 110 N -1.17 5.33 0.38 1.83 -1.09 -1.26 -4.35 121.20 120.86 1xn6 s ILE 110 Ca 0.39 0.48 -0.26 0.00 -2.23 0.00 0.00 60.65 59.03 1xn6 s ILE 110 Cb -0.25 -3.60 -0.09 0.00 -1.58 0.00 0.00 42.46 36.94 1xn6 s ILE 110 CO 0.30 0.40 1.13 -0.76 -1.23 0.00 0.00 174.94 174.78 1xn6 s LEU 111 N 0.42 4.25 -0.08 2.97 1.02 -1.26 -4.88 118.68 121.12 1xn6 s LEU 111 Ca 0.15 2.27 -0.25 0.00 0.02 0.00 0.00 54.13 56.32 1xn6 s LEU 111 Cb -0.13 -3.98 -0.20 0.00 0.02 0.00 0.00 46.19 41.90 1xn6 s LEU 111 CO 0.03 -0.53 0.91 1.55 0.02 0.00 0.00 176.35 178.33 1xn6 h PRO 112 N 2.84 -0.05 -2.43 1.29 0.13 -1.93 0.77 132.00 132.61 1xn6 h PRO 112 Ca -0.48 0.00 -0.51 0.00 -0.87 0.00 0.00 66.00 64.14 1xn6 h PRO 112 Cb 1.23 0.01 -0.07 0.00 0.13 0.00 0.00 31.00 32.30 1xn6 h PRO 112 CO 0.63 0.59 1.64 1.63 -0.23 0.00 0.00 178.00 182.27 1xn6 n LYS 113 N -4.77 3.13 0.00 0.86 4.76 -1.26 -3.83 118.16 117.04 1xn6 n LYS 113 Ca -0.08 -2.11 0.00 0.00 -2.87 0.00 0.00 58.31 53.24 1xn6 n LYS 113 Cb 0.33 -2.40 0.00 0.00 -1.84 0.00 0.00 35.03 31.12 1xn6 n LYS 113 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1xn6 n ALA 114 N 2.38 0.00 -0.54 7.82 0.00 -1.25 -3.95 120.51 124.98 1xn6 n ALA 114 Ca 0.59 0.00 0.04 0.00 0.00 0.00 0.00 53.44 54.07 1xn6 n ALA 114 Cb 0.50 0.00 -0.01 0.00 0.00 0.00 0.00 19.45 19.94 1xn6 n ALA 114 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 1xn6 n ASN 115 N 0.00 -3.23 -0.87 0.00 4.13 0.27 -5.00 115.26 110.56 1xn6 n ASN 115 Ca 0.00 0.29 0.00 0.00 1.68 0.00 0.00 54.58 56.55 1xn6 n ASN 115 Cb 0.00 -0.81 0.00 0.00 -1.54 0.00 0.00 39.78 37.43 1xn6 n ASN 115 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 1xn6 n ALA 116 N -0.64 -1.36 -1.69 5.41 0.00 -1.26 -4.61 120.51 116.36 1xn6 n ALA 116 Ca 0.00 0.27 -0.50 0.00 0.00 0.00 0.00 53.44 53.20 1xn6 n ALA 116 Cb 0.12 -1.03 -0.05 0.00 0.00 0.00 0.00 19.45 18.49 1xn6 n ALA 116 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 1xn6 n LYS 117 N -1.94 1.93 0.06 0.00 5.02 -1.26 -4.47 118.16 117.50 1xn6 n LYS 117 Ca 0.00 0.71 -0.14 0.00 -2.02 0.00 0.00 58.31 56.86 1xn6 n LYS 117 Cb 0.23 -2.51 -0.07 0.00 -0.02 0.00 0.00 35.03 32.65 1xn6 n LYS 117 CO 0.00 0.00 0.00 0.77 -0.52 0.00 0.00 177.40 177.65 1xn6 h SER 118 N 8.54 -1.34 -0.98 4.39 0.02 -1.85 0.23 113.55 122.56 1xn6 h SER 118 Ca -0.48 0.16 0.29 0.00 -0.84 0.00 0.00 61.79 60.92 1xn6 h SER 118 Cb 1.28 0.52 -0.14 0.00 0.14 0.00 0.00 62.40 64.20 1xn6 h SER 118 CO 0.95 -0.47 0.51 0.77 -1.14 0.00 0.00 176.83 177.44 1xn6 h SER 119 N -0.59 0.45 -0.23 3.07 4.64 -1.91 0.84 113.55 119.82 1xn6 h SER 119 Ca 0.04 0.18 -0.04 0.00 -0.47 0.00 0.00 61.79 61.50 1xn6 h SER 119 Cb 0.67 0.14 -0.01 0.00 -0.31 0.00 0.00 62.40 62.89 1xn6 h SER 119 CO -0.33 -0.09 -0.01 0.40 -0.87 0.00 0.00 176.83 175.94 1xn6 h ILE 120 N 0.36 1.26 -0.24 0.95 2.04 -1.33 -2.07 117.51 118.48 1xn6 h ILE 120 Ca 0.68 -0.91 0.01 0.00 1.00 0.00 0.00 64.86 65.64 1xn6 h ILE 120 Cb 1.46 1.41 -0.02 0.00 -0.74 0.00 0.00 36.82 38.94 1xn6 h ILE 120 CO -0.59 0.28 0.14 0.40 0.00 0.00 0.00 178.15 178.38 1xn6 h ILE 121 N 0.17 1.02 -0.63 -0.67 1.08 0.33 0.17 117.51 118.98 1xn6 h ILE 121 Ca 0.06 -0.10 0.12 0.00 -0.39 0.00 0.00 64.86 64.56 1xn6 h ILE 121 Cb 0.42 0.71 -0.09 0.00 -3.07 0.00 0.00 36.82 34.79 1xn6 h ILE 121 CO 0.01 0.05 0.14 -0.09 -0.69 0.00 0.00 178.15 177.58 1xn6 h ARG 122 N 0.29 0.26 0.17 2.37 2.43 0.47 1.14 114.38 121.51 1xn6 h ARG 122 Ca 0.09 -0.02 -0.01 0.00 -0.81 0.00 0.00 59.98 59.24 1xn6 h ARG 122 Cb -0.00 -0.06 0.00 0.00 -0.42 0.00 0.00 29.97 29.49 1xn6 h ARG 122 CO -0.05 0.17 -0.08 0.22 -1.51 0.00 0.00 179.97 178.72 1xn6 h ASP 123 N 0.27 -0.19 -0.13 -3.80 3.58 -0.80 0.71 116.42 116.06 1xn6 h ASP 123 Ca 0.33 -0.18 0.04 0.00 0.42 0.00 0.00 57.03 57.65 1xn6 h ASP 123 Cb 0.51 0.05 -0.05 0.00 1.72 0.00 0.00 39.33 41.56 1xn6 h ASP 123 CO -0.42 0.07 -0.16 0.03 -2.88 0.00 0.00 179.24 175.88 1xn6 h ARG 124 N -0.46 -0.19 0.14 0.28 3.08 0.31 0.51 114.38 118.05 1xn6 h ARG 124 Ca -0.02 0.01 -0.01 0.00 0.07 0.00 0.00 59.98 60.03 1xn6 h ARG 124 Cb 0.36 0.04 0.00 0.00 0.08 0.00 0.00 29.97 30.45 1xn6 h ARG 124 CO 0.04 -0.13 -0.07 0.52 -1.07 0.00 0.00 179.97 179.26 1xn6 h MET 125 N -0.20 -0.18 -0.37 0.04 2.86 0.14 -2.12 114.93 115.09 1xn6 h MET 125 Ca 0.09 0.01 0.08 0.00 -2.06 0.00 0.00 59.70 57.82 1xn6 h MET 125 Cb 0.34 0.04 -0.07 0.00 0.06 0.00 0.00 31.60 31.97 1xn6 h MET 125 CO -0.25 0.00 -0.10 1.03 1.06 0.00 0.00 176.91 178.66 1xn6 h SER 126 N -0.34 -0.36 0.07 1.22 0.87 0.75 1.09 113.55 116.85 1xn6 h SER 126 Ca -0.02 0.11 0.02 0.00 -1.23 0.00 0.00 61.79 60.67 1xn6 h SER 126 Cb 0.27 0.24 -0.05 0.00 -0.44 0.00 0.00 62.40 62.41 1xn6 h SER 126 CO 0.03 -0.13 -0.48 1.23 -0.53 0.00 0.00 176.83 176.95 1xn6 h GLY 127 N -0.00 -1.00 1.41 5.77 0.00 0.13 1.07 103.07 110.45 1xn6 h GLY 127 Ca 0.18 0.59 -0.04 0.00 0.00 0.00 0.00 47.33 48.06 1xn6 h GLY 127 CO -0.39 -0.26 0.16 -1.33 0.00 0.00 0.00 176.54 174.73 1xn6 h GLY 128 N -0.68 0.81 1.08 4.60 0.00 -0.88 -0.57 103.07 107.43 1xn6 h GLY 128 Ca 0.02 -0.43 -0.06 0.00 0.00 0.00 0.00 47.33 46.86 1xn6 h GLY 128 CO -0.30 0.40 0.24 1.49 0.00 0.00 0.00 176.54 178.38 1xn6 h TRP 129 N 0.74 1.19 -0.40 5.60 -0.00 0.22 1.46 115.95 124.76 1xn6 h TRP 129 Ca 0.17 -0.11 -0.09 0.00 -0.00 0.00 0.00 58.89 58.86 1xn6 h TRP 129 Cb 0.21 -0.35 -0.02 0.00 -0.00 0.00 0.00 29.16 29.01 1xn6 h TRP 129 CO 0.01 0.93 -0.11 0.28 -0.00 0.00 0.00 178.44 179.55 1xn6 h VAL 130 N 1.11 1.25 0.03 1.49 2.07 0.20 0.30 116.25 122.70 1xn6 h VAL 130 Ca 0.24 -1.14 -0.00 0.00 0.82 0.00 0.00 66.70 66.63 1xn6 h VAL 130 Cb 0.29 1.07 0.00 0.00 -1.52 0.00 0.00 31.29 31.13 1xn6 h VAL 130 CO -0.01 0.38 -0.02 0.00 0.02 0.00 0.00 177.57 177.95 1xn6 h ALA 131 N 1.23 -0.04 -0.77 1.67 0.00 -0.30 -2.11 119.26 118.95 1xn6 h ALA 131 Ca 0.11 -0.34 0.09 0.00 0.00 0.00 0.00 54.91 54.77 1xn6 h ALA 131 Cb 0.57 0.02 -0.07 0.00 0.00 0.00 0.00 17.79 18.30 1xn6 h ALA 131 CO 0.04 -0.15 0.42 0.82 0.00 0.00 0.00 179.25 180.38 1xn6 h ILE 132 N -0.80 0.90 -0.08 0.00 2.04 0.21 1.13 117.51 120.91 1xn6 h ILE 132 Ca -0.00 -0.25 -0.04 0.00 1.00 0.00 0.00 64.86 65.57 1xn6 h ILE 132 Cb 0.69 0.12 -0.01 0.00 -0.74 0.00 0.00 36.82 36.88 1xn6 h ILE 132 CO 0.01 0.13 -0.15 0.58 0.00 0.00 0.00 178.15 178.71 1xn6 h VAL 133 N 0.72 1.16 -0.66 1.67 2.07 -0.45 -1.05 116.25 119.70 1xn6 h VAL 133 Ca 0.37 -0.71 -0.45 0.00 0.82 0.00 0.00 66.70 66.73 1xn6 h VAL 133 Cb 0.34 1.27 -0.29 0.00 -1.52 0.00 0.00 31.29 31.10 1xn6 h VAL 133 CO -0.25 0.21 -0.21 0.59 0.02 0.00 0.00 177.57 177.94 1xn6 n ASN 134 N -4.30 4.64 0.00 0.57 3.02 0.90 -3.20 115.26 116.90 1xn6 n ASN 134 Ca -0.01 -3.78 0.00 0.00 -0.03 0.00 0.00 54.58 50.76 1xn6 n ASN 134 Cb 0.26 -0.58 0.00 0.00 -0.61 0.00 0.00 39.78 38.85 1xn6 n ASN 134 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 1xn6 n GLU 135 N -0.90 0.00 -0.02 3.52 -0.58 0.35 -4.89 120.64 118.12 1xn6 n GLU 135 Ca 0.44 0.00 -0.00 0.00 -0.42 0.00 0.00 57.16 57.18 1xn6 n GLU 135 Cb 0.92 0.00 -0.00 0.00 -0.57 0.00 0.00 31.44 31.79 1xn6 n GLU 135 CO 0.00 0.00 0.00 0.87 -0.48 0.00 0.00 177.13 177.52 1xn6 h LYS 136 N 0.00 0.00 -0.94 3.49 1.57 -1.41 -3.06 116.57 116.21 1xn6 h LYS 136 Ca 0.00 0.00 0.14 0.00 -1.87 0.00 0.00 60.65 58.92 1xn6 h LYS 136 Cb 0.00 0.00 -0.15 0.00 0.08 0.00 0.00 32.23 32.16 1xn6 h LYS 136 CO 0.00 0.00 -0.39 -0.11 -0.57 0.00 0.00 179.45 178.38 1xn6 n LEU 137 N -3.31 -0.66 -0.20 2.94 7.94 -0.92 0.20 117.00 122.98 1xn6 n LEU 137 Ca -0.00 1.64 0.00 0.00 -1.11 0.00 0.00 56.01 56.54 1xn6 n LEU 137 Cb 0.01 -0.35 0.09 0.00 0.53 0.00 0.00 43.42 43.69 1xn6 n LEU 137 CO 0.00 -1.46 0.82 0.50 -1.11 0.00 0.00 177.39 176.15 1xn6 h LYS 138 N 0.00 0.10 0.00 1.96 3.64 -1.70 1.24 116.57 121.80 1xn6 h LYS 138 Ca 0.30 -0.01 -0.08 0.00 -1.27 0.00 0.00 60.65 59.59 1xn6 h LYS 138 Cb 0.54 -0.02 -0.01 0.00 -0.41 0.00 0.00 32.23 32.32 1xn6 h LYS 138 CO -0.93 0.06 -0.39 0.87 -2.27 0.00 0.00 179.45 176.80 1xn6 h LYS 139 N 0.10 0.00 0.29 1.90 1.57 0.20 0.61 116.57 121.24 1xn6 h LYS 139 Ca 0.31 0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 59.08 1xn6 h LYS 139 Cb 0.50 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.81 1xn6 h LYS 139 CO -0.53 0.39 -0.14 0.28 -0.57 0.00 0.00 179.45 178.88 1xn6 h VAL 140 N 0.00 0.66 0.47 0.50 2.07 0.86 0.67 116.25 121.47 1xn6 h VAL 140 Ca -0.00 -0.75 -0.02 0.00 0.82 0.00 0.00 66.70 66.75 1xn6 h VAL 140 Cb 0.73 1.01 0.00 0.00 -1.52 0.00 0.00 31.29 31.51 1xn6 h VAL 140 CO 0.05 0.13 -0.22 0.58 0.02 0.00 0.00 177.57 178.13 1xn6 h VAL 141 N -0.84 0.41 -0.37 2.57 2.07 0.12 -2.95 116.25 117.26 1xn6 h VAL 141 Ca -0.04 -0.46 0.07 0.00 0.82 0.00 0.00 66.70 67.09 1xn6 h VAL 141 Cb 0.52 0.58 -0.02 0.00 -1.52 0.00 0.00 31.29 30.84 1xn6 h VAL 141 CO 0.07 0.06 0.26 -0.08 0.02 0.00 0.00 177.57 177.90 1xn6 h GLU 142 N -0.95 0.21 0.00 1.57 4.22 0.12 -3.49 114.58 116.27 1xn6 h GLU 142 Ca -0.06 -0.01 0.00 0.00 0.08 0.00 0.00 59.36 59.36 1xn6 h GLU 142 Cb 0.59 -0.05 0.00 0.00 0.50 0.00 0.00 28.75 29.79 1xn6 h GLU 142 CO 0.11 0.14 0.00 0.41 -2.18 0.00 0.00 179.01 177.49