#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 0.18 -1.33 0.03 2.13 -1.26 -5.15 120.64 115.24 1xn6 n GLU 2 Ca 0.00 -0.77 0.16 0.00 0.66 0.00 0.00 57.16 57.21 1xn6 n GLU 2 Cb 0.00 -0.26 -0.07 0.00 0.27 0.00 0.00 31.44 31.38 1xn6 n GLU 2 CO 0.00 0.00 0.00 1.04 -0.41 0.00 0.00 177.13 177.76 1xn6 n GLN 3 N 1.06 -2.79 -4.25 5.31 3.00 -1.26 -5.00 117.38 113.46 1xn6 n GLN 3 Ca -0.01 2.16 -0.14 0.00 -0.01 0.00 0.00 57.00 59.00 1xn6 n GLN 3 Cb 0.73 -3.38 -0.10 0.00 0.00 0.00 0.00 30.24 27.49 1xn6 n GLN 3 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 177.06 175.92 1xn6 s GLN 4 N -3.69 1.19 0.00 -1.09 0.74 -1.26 -5.04 119.66 110.52 1xn6 s GLN 4 Ca 0.00 -1.61 0.21 0.00 0.05 0.00 0.00 55.36 54.01 1xn6 s GLN 4 Cb 0.00 -0.11 0.14 0.00 1.10 0.00 0.00 33.01 34.15 1xn6 s GLN 4 CO 0.00 -0.24 1.16 -1.71 -0.55 0.00 0.00 175.29 173.94 1xn6 n ASN 5 N -0.30 2.66 -4.33 6.67 4.05 -1.26 -4.94 115.26 117.82 1xn6 n ASN 5 Ca -0.03 -1.83 -0.24 0.00 0.45 0.00 0.00 54.58 52.93 1xn6 n ASN 5 Cb 0.65 0.07 -0.12 0.00 1.23 0.00 0.00 39.78 41.61 1xn6 n ASN 5 CO 0.00 0.00 0.00 0.42 -3.05 0.00 0.00 177.26 174.63 1xn6 s THR 6 N -1.86 1.87 -0.09 -0.44 -4.23 -1.26 -4.70 115.64 104.93 1xn6 s THR 6 Ca 0.24 -1.73 -0.34 0.00 -1.18 0.00 0.00 61.69 58.68 1xn6 s THR 6 Cb 0.18 -1.75 -0.12 0.00 1.34 0.00 0.00 72.50 72.15 1xn6 s THR 6 CO 0.30 -0.13 1.89 0.18 -0.54 0.00 0.00 174.62 176.32 1xn6 n LEU 7 N 0.75 3.48 -4.36 4.79 4.77 0.64 -4.90 117.00 122.16 1xn6 n LEU 7 Ca -0.17 0.97 -0.33 0.00 -0.03 0.00 0.00 56.01 56.46 1xn6 n LEU 7 Cb 0.55 -1.38 0.14 0.00 -2.33 0.00 0.00 43.42 40.40 1xn6 n LEU 7 CO 0.25 -0.04 -0.28 0.59 -1.33 0.00 0.00 177.39 176.58 1xn6 n ASN 8 N 6.67 -2.25 -4.85 -1.43 3.02 -1.26 -4.90 115.26 110.26 1xn6 n ASN 8 Ca 0.23 0.15 -0.37 0.00 -0.03 0.00 0.00 54.58 54.55 1xn6 n ASN 8 Cb 0.30 -1.10 -0.06 0.00 -0.61 0.00 0.00 39.78 38.31 1xn6 n ASN 8 CO 0.00 0.00 0.00 -1.81 -2.62 0.00 0.00 177.26 172.83 1xn6 s ASP 9 N -1.93 6.55 -0.96 6.41 1.01 -1.26 -4.95 116.67 121.54 1xn6 s ASP 9 Ca 0.56 0.66 -0.24 0.00 0.71 0.00 0.00 52.55 54.24 1xn6 s ASP 9 Cb -0.17 -2.15 -0.05 0.00 1.01 0.00 0.00 42.92 41.56 1xn6 s ASP 9 CO 0.67 0.35 1.91 -0.63 0.21 0.00 0.00 175.17 177.68 1xn6 s ILE 10 N -0.90 3.50 0.39 0.77 1.01 -0.71 -4.82 121.20 120.43 1xn6 s ILE 10 Ca 0.18 -0.50 -0.14 0.00 0.00 0.00 0.00 60.65 60.19 1xn6 s ILE 10 Cb -0.14 -4.17 -0.08 0.00 0.01 0.00 0.00 42.46 38.08 1xn6 s ILE 10 CO 0.07 -1.03 0.79 -0.75 0.00 0.00 0.00 174.94 174.03 1xn6 s LYS 11 N 6.77 3.91 -0.48 2.79 2.20 -1.24 -2.63 119.74 131.06 1xn6 s LYS 11 Ca 0.68 0.65 0.06 0.00 -0.36 0.00 0.00 55.97 57.00 1xn6 s LYS 11 Cb -0.05 -2.36 0.19 0.00 -1.51 0.00 0.00 37.83 34.10 1xn6 s LYS 11 CO 0.01 0.01 0.62 1.04 -0.36 0.00 0.00 175.35 176.68 1xn6 n GLN 12 N -0.93 0.47 -2.63 4.03 6.02 -0.03 -4.90 117.38 119.42 1xn6 n GLN 12 Ca 0.04 -2.40 -0.43 0.00 -0.01 0.00 0.00 57.00 54.20 1xn6 n GLN 12 Cb 0.54 -1.51 -0.02 0.00 1.02 0.00 0.00 30.24 30.26 1xn6 n GLN 12 CO 0.00 0.00 0.00 0.99 -1.01 0.00 0.00 177.06 177.04 1xn6 s THR 13 N 0.50 4.60 0.01 5.09 2.01 -1.26 -2.38 115.64 124.22 1xn6 s THR 13 Ca 0.31 1.92 -0.12 0.00 0.31 0.00 0.00 61.69 64.11 1xn6 s THR 13 Cb 0.05 -4.29 0.01 0.00 0.01 0.00 0.00 72.50 68.29 1xn6 s THR 13 CO -0.12 -0.22 0.25 -0.51 -0.69 0.00 0.00 174.62 173.33 1xn6 s ILE 14 N 3.32 0.08 -0.13 1.82 2.07 0.20 -4.99 121.20 123.57 1xn6 s ILE 14 Ca 0.46 -0.65 -0.02 0.00 -1.41 0.00 0.00 60.65 59.03 1xn6 s ILE 14 Cb -0.15 -0.72 -0.02 0.00 0.13 0.00 0.00 42.46 41.69 1xn6 s ILE 14 CO 0.09 -0.36 -0.07 -0.69 -1.91 0.00 0.00 174.94 172.00 1xn6 s VAL 15 N -1.88 3.59 0.16 4.00 1.01 -1.26 0.58 120.40 126.61 1xn6 s VAL 15 Ca -0.10 -0.47 0.08 0.00 0.00 0.00 0.00 61.98 61.48 1xn6 s VAL 15 Cb -0.04 -2.54 -0.04 0.00 0.00 0.00 0.00 36.38 33.76 1xn6 s VAL 15 CO 0.00 0.52 -0.07 -0.36 0.00 0.00 0.00 175.10 175.20 1xn6 s PHE 16 N 0.17 2.73 -1.44 5.22 0.08 -1.02 -4.99 117.98 118.73 1xn6 s PHE 16 Ca -0.04 -0.18 -0.10 0.00 0.12 0.00 0.00 56.93 56.74 1xn6 s PHE 16 Cb -0.14 -1.35 0.05 0.00 -0.57 0.00 0.00 43.02 41.01 1xn6 s PHE 16 CO 0.04 0.49 2.40 -1.71 -0.10 0.00 0.00 175.22 176.34 1xn6 n ASN 17 N 0.16 6.57 -1.90 1.36 2.85 -1.26 -2.80 115.26 120.25 1xn6 n ASN 17 Ca -0.11 -2.90 -0.05 0.00 -0.11 0.00 0.00 54.58 51.41 1xn6 n ASN 17 Cb 0.54 -1.52 0.00 0.00 1.24 0.00 0.00 39.78 40.05 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 3.81 -0.56 -2.75 5.20 0.00 0.38 -4.87 120.51 121.73 1xn6 n ALA 18 Ca 0.60 -0.68 -0.30 0.00 0.00 0.00 0.00 53.44 53.05 1xn6 n ALA 18 Cb 0.30 0.55 -0.07 0.00 0.00 0.00 0.00 19.45 20.23 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 -2.01 5.39 0.29 0.00 0.01 -1.25 0.31 113.70 116.43 1xn6 s SER 19 Ca 0.10 -0.05 0.02 0.00 1.31 0.00 0.00 55.95 57.34 1xn6 s SER 19 Cb -0.02 -1.41 0.70 0.00 0.21 0.00 0.00 66.02 65.51 1xn6 s SER 19 CO 0.08 0.18 1.68 -0.29 0.41 0.00 0.00 173.24 175.29 1xn6 h ILE 20 N 2.69 0.42 -0.24 1.44 2.10 -1.88 1.42 117.51 123.47 1xn6 h ILE 20 Ca -0.47 -0.11 -0.01 0.00 1.08 0.00 0.00 64.86 65.35 1xn6 h ILE 20 Cb 1.16 0.08 -0.01 0.00 -1.09 0.00 0.00 36.82 36.96 1xn6 h ILE 20 CO 0.64 0.06 0.08 1.56 -1.08 0.00 0.00 178.15 179.41 1xn6 h GLN 21 N 0.32 0.33 0.07 2.19 7.50 -1.95 0.58 115.11 124.15 1xn6 h GLN 21 Ca 0.54 -0.04 -0.00 0.00 0.50 0.00 0.00 58.65 59.66 1xn6 h GLN 21 Cb 1.05 -0.07 0.00 0.00 0.05 0.00 0.00 27.48 28.52 1xn6 h GLN 21 CO -0.57 0.28 -0.03 -0.22 -1.50 0.00 0.00 178.83 176.79 1xn6 h LYS 22 N 0.33 -0.09 -0.93 1.46 3.64 0.13 -1.98 116.57 119.12 1xn6 h LYS 22 Ca 0.08 0.01 0.06 0.00 -1.27 0.00 0.00 60.65 59.53 1xn6 h LYS 22 Cb 0.09 0.02 -0.06 0.00 -0.41 0.00 0.00 32.23 31.86 1xn6 h LYS 22 CO -0.01 0.49 0.59 0.28 -2.27 0.00 0.00 179.45 178.53 1xn6 h VAL 23 N -0.86 1.07 -0.42 2.00 2.07 0.06 -0.45 116.25 119.72 1xn6 h VAL 23 Ca -0.01 -0.37 0.00 0.00 0.82 0.00 0.00 66.70 67.14 1xn6 h VAL 23 Cb 0.62 -0.11 -0.02 0.00 -1.52 0.00 0.00 31.29 30.26 1xn6 h VAL 23 CO 0.02 0.20 0.27 -0.25 0.02 0.00 0.00 177.57 177.83 1xn6 h TRP 24 N 1.08 0.53 -0.49 1.57 2.91 0.11 -0.52 115.95 121.13 1xn6 h TRP 24 Ca 0.40 0.01 0.10 0.00 1.13 0.00 0.00 58.89 60.53 1xn6 h TRP 24 Cb 0.16 -0.18 -0.03 0.00 -0.51 0.00 0.00 29.16 28.60 1xn6 h TRP 24 CO -0.02 0.34 0.34 1.03 -1.03 0.00 0.00 178.44 179.10 1xn6 h SER 25 N 0.56 0.21 0.52 2.65 0.87 -0.32 1.09 113.55 119.13 1xn6 h SER 25 Ca 0.15 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.72 1xn6 h SER 25 Cb -0.06 -0.04 0.00 0.00 -0.44 0.00 0.00 62.40 61.86 1xn6 h SER 25 CO -0.03 0.13 0.00 0.52 -0.53 0.00 0.00 176.83 176.92 1xn6 n VAL 26 N -4.45 0.12 -2.69 2.23 0.31 -0.25 -3.33 118.33 110.26 1xn6 n VAL 26 Ca 0.08 0.03 -0.07 0.00 -0.01 0.00 0.00 64.34 64.37 1xn6 n VAL 26 Cb 0.39 -0.58 0.04 0.00 -0.91 0.00 0.00 33.84 32.78 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 -1.29 1.01 -2.26 2.52 0.24 0.36 -4.02 118.33 114.88 1xn6 n VAL 27 Ca 0.13 -2.97 -0.01 0.00 -2.04 0.00 0.00 64.34 59.45 1xn6 n VAL 27 Cb 0.22 0.80 0.02 0.00 -1.47 0.00 0.00 33.84 33.40 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 -0.18 -0.31 -2.21 -1.34 3.41 -0.12 -4.90 113.62 107.96 1xn6 n SER 28 Ca 0.08 -1.04 -0.09 0.00 -0.26 0.00 0.00 58.87 57.56 1xn6 n SER 28 Cb 0.82 0.13 -0.02 0.00 -0.26 0.00 0.00 64.21 64.88 1xn6 n SER 28 CO 0.00 0.00 0.00 0.35 -0.16 0.00 0.00 175.04 175.23 1xn6 n THR 29 N -0.26 0.00 -0.09 6.66 -2.24 -1.25 -4.89 114.28 112.22 1xn6 n THR 29 Ca -0.05 -1.09 -0.12 0.00 -2.27 0.00 0.00 64.05 60.51 1xn6 n THR 29 Cb 0.52 0.67 -0.09 0.00 -2.10 0.00 0.00 70.33 69.33 1xn6 n THR 29 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1xn6 n ALA 30 N -1.61 1.61 0.08 6.98 0.00 -1.26 -3.89 120.51 122.42 1xn6 n ALA 30 Ca -0.08 -0.79 -0.22 0.00 0.00 0.00 0.00 53.44 52.34 1xn6 n ALA 30 Cb 0.36 0.07 -0.15 0.00 0.00 0.00 0.00 19.45 19.72 1xn6 n ALA 30 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.50 178.43 1xn6 h GLU 31 N 0.00 0.40 -0.08 0.00 5.08 -1.95 -1.63 114.58 116.39 1xn6 h GLU 31 Ca -0.41 -0.68 -0.01 0.00 -1.00 0.00 0.00 59.36 57.26 1xn6 h GLU 31 Cb 1.65 0.25 -0.00 0.00 0.50 0.00 0.00 28.75 31.15 1xn6 h GLU 31 CO -0.06 1.32 0.01 0.78 -1.00 0.00 0.00 179.01 180.06 1xn6 h GLY 32 N -0.03 0.15 0.70 -3.84 0.00 -1.83 -0.19 103.07 98.03 1xn6 h GLY 32 Ca -0.22 -0.10 -0.01 0.00 0.00 0.00 0.00 47.33 47.00 1xn6 h GLY 32 CO 0.19 0.09 -0.06 -2.22 0.00 0.00 0.00 176.54 174.54 1xn6 h ILE 33 N -0.12 1.01 0.00 2.60 2.04 -1.70 -2.10 117.51 119.24 1xn6 h ILE 33 Ca 0.02 -0.63 0.00 0.00 1.00 0.00 0.00 64.86 65.26 1xn6 h ILE 33 Cb 0.30 1.40 0.00 0.00 -0.74 0.00 0.00 36.82 37.79 1xn6 h ILE 33 CO 0.00 0.15 0.12 0.00 0.00 0.00 0.00 178.15 178.42 1xn6 h ALA 34 N 0.35 1.11 0.00 1.87 0.00 -1.31 0.70 119.26 121.97 1xn6 h ALA 34 Ca -0.02 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.89 1xn6 h ALA 34 Cb 0.38 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.17 1xn6 h ALA 34 CO 0.03 -0.11 0.00 0.45 0.00 0.00 0.00 179.25 179.62 1xn6 n SER 35 N -2.77 0.34 0.07 0.00 2.88 -0.09 -3.82 113.62 110.23 1xn6 n SER 35 Ca -0.02 0.64 0.00 0.00 -1.33 0.00 0.00 58.87 58.16 1xn6 n SER 35 Cb 0.17 -0.69 0.00 0.00 -0.75 0.00 0.00 64.21 62.94 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 -1.94 -1.99 -0.05 0.66 4.27 0.74 -4.93 117.44 114.21 1xn6 n TRP 36 Ca -0.00 0.37 -0.01 0.00 -3.89 0.00 0.00 57.50 53.97 1xn6 n TRP 36 Cb 0.06 1.11 -0.01 0.00 -1.36 0.00 0.00 31.31 31.10 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 -2.88 -0.05 0.00 -2.67 7.35 0.21 -4.90 117.46 114.52 1xn6 n PHE 37 Ca 0.00 0.14 0.00 0.00 -0.76 0.00 0.00 57.45 56.83 1xn6 n PHE 37 Cb 0.00 -0.37 0.00 0.00 0.35 0.00 0.00 39.48 39.46 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 -3.02 -0.88 -2.37 -4.13 2.81 -1.25 -4.99 117.12 103.30 1xn6 n MET 38 Ca 0.00 0.00 -0.43 0.00 -1.81 0.00 0.00 57.70 55.46 1xn6 n MET 38 Cb 0.03 0.00 -0.02 0.00 -0.71 0.00 0.00 33.22 32.52 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 3.79 0.26 0.03 0.04 -1.26 -3.86 135.00 132.00 1xn6 s PRO 39 Ca 0.00 1.18 -0.10 0.00 0.04 0.00 0.00 61.00 62.12 1xn6 s PRO 39 Cb 0.00 -3.94 0.04 0.00 0.04 0.00 0.00 34.50 30.64 1xn6 s PRO 39 CO 0.00 -1.29 0.51 0.27 0.04 0.00 0.00 177.00 176.54 1xn6 n ASN 40 N 8.10 -1.49 -2.99 6.66 6.94 -1.26 -2.07 115.26 129.15 1xn6 n ASN 40 Ca 0.16 -2.03 -0.29 0.00 -0.02 0.00 0.00 54.58 52.40 1xn6 n ASN 40 Cb 0.47 2.49 -0.03 0.00 -2.36 0.00 0.00 39.78 40.34 1xn6 n ASN 40 CO 0.00 0.00 0.00 0.47 -1.03 0.00 0.00 177.26 176.70 1xn6 n ASP 41 N -1.34 4.85 -4.30 0.53 9.92 -1.24 -4.96 116.55 120.01 1xn6 n ASP 41 Ca -0.06 -3.69 -0.39 0.00 -0.53 0.00 0.00 54.79 50.12 1xn6 n ASP 41 Cb 0.38 -0.63 0.02 0.00 -0.64 0.00 0.00 41.12 40.26 1xn6 n ASP 41 CO 0.00 0.00 0.00 0.33 0.13 0.00 0.00 177.20 177.66 1xn6 n PHE 42 N -0.24 -2.39 -3.87 1.24 7.35 -1.26 -4.86 117.46 113.42 1xn6 n PHE 42 Ca 0.33 0.44 -0.13 0.00 -0.76 0.00 0.00 57.45 57.33 1xn6 n PHE 42 Cb 0.39 -1.75 -0.15 0.00 0.35 0.00 0.00 39.48 38.32 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 -1.93 0.03 -1.15 -2.13 0.11 -1.26 -4.78 120.40 109.28 1xn6 s VAL 43 Ca 0.59 0.04 -0.05 0.00 -2.93 0.00 0.00 61.98 59.64 1xn6 s VAL 43 Cb -0.48 -0.07 0.25 0.00 -1.53 0.00 0.00 36.38 34.55 1xn6 s VAL 43 CO 0.64 0.04 1.83 -0.11 -3.33 0.00 0.00 175.10 174.16 1xn6 n LEU 44 N 3.42 7.04 -3.84 2.54 7.94 -1.26 -4.92 117.00 127.92 1xn6 n LEU 44 Ca -0.17 -5.09 -0.12 0.00 -1.11 0.00 0.00 56.01 49.52 1xn6 n LEU 44 Cb 0.57 -1.30 -0.13 0.00 0.53 0.00 0.00 43.42 43.08 1xn6 n LEU 44 CO 0.25 1.80 -0.28 -1.61 -1.11 0.00 0.00 177.39 176.44 1xn6 s GLU 45 N -2.28 0.08 0.21 1.96 0.41 -1.26 -5.11 118.70 112.71 1xn6 s GLU 45 Ca 0.39 0.13 -0.30 0.00 -0.41 0.00 0.00 54.97 54.78 1xn6 s GLU 45 Cb 0.12 0.02 -0.09 0.00 -1.78 0.00 0.00 34.13 32.40 1xn6 s GLU 45 CO -0.01 -0.03 1.30 0.08 -0.49 0.00 0.00 175.26 176.11 1xn6 s VAL 46 N 0.15 3.17 -1.79 2.63 1.01 -1.26 -2.29 120.40 122.02 1xn6 s VAL 46 Ca -0.01 0.98 0.00 0.00 0.00 0.00 0.00 61.98 62.95 1xn6 s VAL 46 Cb -0.02 -3.63 0.00 0.00 0.00 0.00 0.00 36.38 32.74 1xn6 s VAL 46 CO -0.00 0.16 0.00 0.61 0.00 0.00 0.00 175.10 175.86 1xn6 n GLY 47 N 2.20 0.37 3.30 4.51 0.00 -0.36 -4.90 105.19 110.32 1xn6 n GLY 47 Ca 0.05 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.63 1xn6 n GLY 47 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 173.32 171.74 1xn6 s HIS 48 N -2.83 4.10 0.71 1.61 5.04 -0.97 -4.92 115.29 118.02 1xn6 s HIS 48 Ca 0.00 -2.59 -0.14 0.00 -1.54 0.00 0.00 55.06 50.80 1xn6 s HIS 48 Cb 0.00 -3.74 0.03 0.00 0.04 0.00 0.00 32.58 28.90 1xn6 s HIS 48 CO 0.00 -0.93 1.12 -1.83 -2.34 0.00 0.00 174.74 170.76 1xn6 s GLU 49 N -0.94 2.49 0.05 2.88 -1.05 -1.26 -4.26 118.70 116.62 1xn6 s GLU 49 Ca 0.27 1.38 -0.01 0.00 -0.15 0.00 0.00 54.97 56.47 1xn6 s GLU 49 Cb -0.10 -1.91 0.00 0.00 -0.44 0.00 0.00 34.13 31.68 1xn6 s GLU 49 CO -0.09 -1.49 0.09 1.97 0.95 0.00 0.00 175.26 176.69 1xn6 n PHE 50 N -2.83 -0.77 -4.17 4.83 -1.74 -0.92 -5.01 117.46 106.85 1xn6 n PHE 50 Ca 0.10 -0.33 -0.30 0.00 -0.56 0.00 0.00 57.45 56.37 1xn6 n PHE 50 Cb 0.52 0.10 -0.09 0.00 1.52 0.00 0.00 39.48 41.53 1xn6 n PHE 50 CO 0.00 0.00 0.00 -1.58 -0.56 0.00 0.00 176.76 174.62 1xn6 s HIS 51 N -5.69 2.88 0.13 2.97 5.65 -1.26 -3.14 115.29 116.83 1xn6 s HIS 51 Ca 0.04 -0.09 -0.00 0.00 0.25 0.00 0.00 55.06 55.26 1xn6 s HIS 51 Cb -0.00 -1.48 -0.04 0.00 -1.18 0.00 0.00 32.58 29.87 1xn6 s HIS 51 CO 0.03 0.46 0.02 0.08 -0.65 0.00 0.00 174.74 174.69 1xn6 s VAL 52 N -1.32 0.31 -0.11 0.89 1.01 -1.26 -3.68 120.40 116.25 1xn6 s VAL 52 Ca 0.24 -1.92 0.00 0.00 0.00 0.00 0.00 61.98 60.31 1xn6 s VAL 52 Cb -0.11 -1.98 -0.02 0.00 0.00 0.00 0.00 36.38 34.26 1xn6 s VAL 52 CO 0.17 -0.56 -0.11 -1.10 0.00 0.00 0.00 175.10 173.50 1xn6 s GLN 53 N -3.98 3.16 0.11 2.72 -1.52 -0.88 -3.87 119.66 115.40 1xn6 s GLN 53 Ca 0.21 -0.64 0.05 0.00 -1.95 0.00 0.00 55.36 53.03 1xn6 s GLN 53 Cb 0.07 -2.61 -0.04 0.00 -0.22 0.00 0.00 33.01 30.21 1xn6 s GLN 53 CO 0.01 0.36 -0.12 -1.12 -0.25 0.00 0.00 175.29 174.17 1xn6 s SER 54 N -0.03 1.72 0.00 5.90 0.01 -1.19 -4.49 113.70 115.62 1xn6 s SER 54 Ca -0.02 -0.81 0.24 0.00 1.31 0.00 0.00 55.95 56.67 1xn6 s SER 54 Cb -0.14 -0.03 1.42 0.00 0.21 0.00 0.00 66.02 67.48 1xn6 s SER 54 CO 0.04 -0.20 1.79 -0.81 0.41 0.00 0.00 173.24 174.47 1xn6 n PRO 55 N 0.55 0.73 -0.05 12.44 -0.04 -1.26 -3.55 135.00 143.83 1xn6 n PRO 55 Ca -0.16 0.00 -0.10 0.00 -0.04 0.00 0.00 63.50 63.20 1xn6 n PRO 55 Cb 0.57 -1.50 -0.03 0.00 -0.04 0.00 0.00 33.50 32.50 1xn6 n PRO 55 CO 0.00 0.00 0.00 0.34 -0.04 0.00 0.00 175.50 175.80 1xn6 n PHE 56 N -1.01 0.00 -3.83 0.54 -0.00 -1.26 -5.14 117.46 106.75 1xn6 n PHE 56 Ca 0.18 0.00 -0.00 0.00 -0.00 0.00 0.00 57.45 57.63 1xn6 n PHE 56 Cb 0.09 -0.35 0.01 0.00 -0.00 0.00 0.00 39.48 39.23 1xn6 n PHE 56 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 176.76 177.17 1xn6 n GLY 57 N 2.40 0.62 3.61 7.13 0.00 -1.23 -5.11 105.19 112.60 1xn6 n GLY 57 Ca -0.19 -1.02 -0.43 0.00 0.00 0.00 0.00 46.02 44.39 1xn6 n GLY 57 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1xn6 s PRO 58 N -2.02 3.64 -0.36 1.61 0.04 -1.26 -3.17 135.00 133.48 1xn6 s PRO 58 Ca 0.17 1.01 0.01 0.00 0.04 0.00 0.00 61.00 62.23 1xn6 s PRO 58 Cb -0.01 -4.00 0.11 0.00 0.04 0.00 0.00 34.50 30.64 1xn6 s PRO 58 CO 0.02 -1.48 0.13 0.45 0.04 0.00 0.00 177.00 176.16 1xn6 s SER 59 N 3.74 4.07 1.05 6.66 0.15 -1.25 -4.87 113.70 123.24 1xn6 s SER 59 Ca 0.61 -2.05 -0.17 0.00 0.70 0.00 0.00 55.95 55.04 1xn6 s SER 59 Cb -0.14 -1.07 0.22 0.00 -1.71 0.00 0.00 66.02 63.31 1xn6 s SER 59 CO 0.31 -0.36 1.20 -2.16 1.20 0.00 0.00 173.24 173.43 1xn6 s PRO 60 N 1.08 0.01 0.23 5.44 0.04 -1.26 -4.10 135.00 136.44 1xn6 s PRO 60 Ca 0.12 -0.13 0.00 0.00 0.04 0.00 0.00 61.00 61.03 1xn6 s PRO 60 Cb -0.20 -1.75 -0.04 0.00 0.04 0.00 0.00 34.50 32.55 1xn6 s PRO 60 CO -0.14 -2.88 0.12 0.00 0.04 0.00 0.00 177.00 174.14 1xn6 s LYS 62 N -4.08 0.21 0.17 0.00 2.20 -1.06 -2.16 119.74 115.01 1xn6 s LYS 62 Ca 0.38 0.55 -0.31 0.00 -0.36 0.00 0.00 55.97 56.23 1xn6 s LYS 62 Cb 0.07 -0.48 -0.09 0.00 -1.51 0.00 0.00 37.83 35.81 1xn6 s LYS 62 CO 0.13 -0.47 1.49 0.08 -0.36 0.00 0.00 175.35 176.22 1xn6 s VAL 63 N 2.43 2.83 -0.20 4.02 1.01 -1.26 -0.68 120.40 128.54 1xn6 s VAL 63 Ca 0.05 0.61 -0.16 0.00 0.00 0.00 0.00 61.98 62.48 1xn6 s VAL 63 Cb -0.14 -3.39 -0.08 0.00 0.00 0.00 0.00 36.38 32.77 1xn6 s VAL 63 CO -0.11 0.06 -0.31 0.18 0.00 0.00 0.00 175.10 174.91 1xn6 n LEU 64 N 3.66 1.93 -4.28 3.92 4.77 -0.64 -1.22 117.00 125.13 1xn6 n LEU 64 Ca 0.12 0.37 -0.24 0.00 -0.03 0.00 0.00 56.01 56.22 1xn6 n LEU 64 Cb 0.40 -0.78 -0.13 0.00 -2.33 0.00 0.00 43.42 40.58 1xn6 n LEU 64 CO 0.60 -0.06 -0.52 -0.70 -1.33 0.00 0.00 177.39 175.38 1xn6 s GLU 65 N -2.72 1.17 -0.12 3.23 2.12 -1.14 -4.51 118.70 116.71 1xn6 s GLU 65 Ca -0.30 -1.14 -0.03 0.00 0.36 0.00 0.00 54.97 53.86 1xn6 s GLU 65 Cb 0.07 -1.42 0.05 0.00 0.26 0.00 0.00 34.13 33.08 1xn6 s GLU 65 CO 0.43 0.34 0.05 0.42 -0.54 0.00 0.00 175.26 175.96 1xn6 s ILE 66 N -1.11 0.13 -0.44 -3.70 1.01 -1.26 -1.47 121.20 114.35 1xn6 s ILE 66 Ca 0.07 -0.03 0.05 0.00 0.00 0.00 0.00 60.65 60.74 1xn6 s ILE 66 Cb -0.10 -0.55 0.18 0.00 0.01 0.00 0.00 42.46 42.00 1xn6 s ILE 66 CO 0.04 -0.03 0.46 -1.81 0.00 0.00 0.00 174.94 173.59 1xn6 s ASP 67 N 2.06 0.55 0.22 3.58 1.11 0.61 -5.00 116.67 119.80 1xn6 s ASP 67 Ca 0.03 -2.64 -0.14 0.00 0.18 0.00 0.00 52.55 49.98 1xn6 s ASP 67 Cb -0.14 0.28 0.27 0.00 1.07 0.00 0.00 42.92 44.39 1xn6 s ASP 67 CO -0.06 -0.14 1.60 -0.08 1.18 0.00 0.00 175.17 177.67 1xn6 h GLU 68 N 5.48 -0.03 -2.66 8.23 4.81 -1.98 1.21 114.58 129.64 1xn6 h GLU 68 Ca 0.20 0.00 -0.29 0.00 -0.13 0.00 0.00 59.36 59.14 1xn6 h GLU 68 Cb 0.97 0.01 -0.02 0.00 0.63 0.00 0.00 28.75 30.34 1xn6 h GLU 68 CO 0.26 -0.02 1.19 -0.35 -0.73 0.00 0.00 179.01 179.36 1xn6 n PRO 69 N -5.48 2.03 0.00 0.92 -0.04 -1.26 -4.00 135.00 127.17 1xn6 n PRO 69 Ca 0.09 -1.17 0.00 0.00 -0.04 0.00 0.00 63.50 62.38 1xn6 n PRO 69 Cb 0.38 -2.17 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 -1.71 -0.04 0.00 0.00 175.50 173.75 1xn6 n ASN 70 N 3.16 0.00 -0.67 3.54 4.05 -0.45 -5.13 115.26 119.75 1xn6 n ASN 70 Ca 0.43 0.00 0.00 0.00 0.45 0.00 0.00 54.58 55.46 1xn6 n ASN 70 Cb 0.48 0.00 0.00 0.00 1.23 0.00 0.00 39.78 41.49 1xn6 n ASN 70 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 177.26 174.21 1xn6 n HIS 71 N 0.00 -0.08 -3.91 1.20 1.44 0.40 -2.33 115.22 111.95 1xn6 n HIS 71 Ca 0.00 0.00 -0.08 0.00 -2.01 0.00 0.00 57.72 55.63 1xn6 n HIS 71 Cb 0.00 0.00 -0.04 0.00 0.12 0.00 0.00 29.99 30.07 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 0.01 0.04 2.39 2.34 -1.26 -0.29 118.68 121.92 1xn6 s LEU 72 Ca 0.00 -0.73 -0.04 0.00 0.06 0.00 0.00 54.13 53.42 1xn6 s LEU 72 Cb 0.00 2.27 -0.02 0.00 -0.56 0.00 0.00 46.19 47.88 1xn6 s LEU 72 CO 0.00 -1.23 0.07 -0.94 -1.06 0.00 0.00 176.35 173.19 1xn6 s SER 73 N -2.96 0.22 0.03 1.48 1.04 -0.54 -2.68 113.70 110.29 1xn6 s SER 73 Ca 0.16 -0.59 -0.24 0.00 0.48 0.00 0.00 55.95 55.76 1xn6 s SER 73 Cb -0.03 0.21 0.06 0.00 0.10 0.00 0.00 66.02 66.36 1xn6 s SER 73 CO 0.07 -0.50 0.55 0.72 0.98 0.00 0.00 173.24 175.05 1xn6 s PHE 74 N -2.68 -0.47 0.33 5.02 -0.71 -1.06 -1.63 117.98 116.78 1xn6 s PHE 74 Ca -0.04 0.59 0.06 0.00 -1.04 0.00 0.00 56.93 56.50 1xn6 s PHE 74 Cb -0.01 0.36 -0.01 0.00 -1.21 0.00 0.00 43.02 42.15 1xn6 s PHE 74 CO -0.05 -0.64 0.46 -1.54 -1.34 0.00 0.00 175.22 172.11 1xn6 s SER 75 N -1.82 6.01 -0.23 1.98 1.04 0.14 -2.21 113.70 118.61 1xn6 s SER 75 Ca -0.06 -0.14 0.02 0.00 0.48 0.00 0.00 55.95 56.24 1xn6 s SER 75 Cb -0.01 -1.32 0.04 0.00 0.10 0.00 0.00 66.02 64.84 1xn6 s SER 75 CO 0.00 -0.39 -0.14 0.86 0.98 0.00 0.00 173.24 174.55 1xn6 s TRP 76 N -2.16 3.08 1.01 5.02 -0.11 -0.92 -2.57 118.94 122.30 1xn6 s TRP 76 Ca 0.44 -2.04 -0.14 0.00 1.22 0.00 0.00 56.10 55.57 1xn6 s TRP 76 Cb -0.09 -1.93 0.19 0.00 -1.50 0.00 0.00 33.47 30.13 1xn6 s TRP 76 CO 0.31 -0.85 1.13 -0.51 -4.62 0.00 0.00 176.95 172.42 1xn6 s ASP 77 N 1.18 2.60 -1.71 5.86 1.01 0.50 -2.41 116.67 123.70 1xn6 s ASP 77 Ca -0.04 0.89 -0.16 0.00 0.71 0.00 0.00 52.55 53.96 1xn6 s ASP 77 Cb -0.17 -1.38 0.15 0.00 1.01 0.00 0.00 42.92 42.52 1xn6 s ASP 77 CO -0.08 -3.11 0.60 0.41 0.21 0.00 0.00 175.17 173.20 1xn6 n THR 78 N -4.12 -0.96 0.00 -1.27 -1.04 -1.26 -4.52 114.28 101.11 1xn6 n THR 78 Ca 0.08 -0.12 0.00 0.00 -2.04 0.00 0.00 64.05 61.97 1xn6 n THR 78 Cb 0.59 -1.37 0.00 0.00 -1.82 0.00 0.00 70.33 67.73 1xn6 n THR 78 CO 0.00 0.00 0.00 0.47 -0.64 0.00 0.00 175.07 174.90 1xn6 n ASP 79 N -2.66 0.00 0.00 8.00 8.00 -1.25 -4.86 116.55 123.78 1xn6 n ASP 79 Ca -0.00 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.50 1xn6 n ASP 79 Cb 0.52 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.62 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 -0.74 1.32 3.74 0.44 0.00 -1.01 -3.67 105.19 105.28 1xn6 n GLY 80 Ca 0.00 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.71 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 -2.00 2.01 -0.15 1.61 0.51 -1.25 -4.61 118.94 115.07 1xn6 s TRP 81 Ca 0.00 -0.88 -0.09 0.00 -2.12 0.00 0.00 56.10 53.02 1xn6 s TRP 81 Cb 0.00 -1.68 0.05 0.00 -0.81 0.00 0.00 33.47 31.03 1xn6 s TRP 81 CO 0.00 0.22 0.36 0.08 -0.51 0.00 0.00 176.95 177.11 1xn6 s VAL 82 N -2.83 -0.02 -0.15 4.03 1.01 0.30 -2.16 120.40 120.58 1xn6 s VAL 82 Ca 0.15 0.09 0.01 0.00 0.00 0.00 0.00 61.98 62.23 1xn6 s VAL 82 Cb 0.03 -0.54 0.00 0.00 0.00 0.00 0.00 36.38 35.87 1xn6 s VAL 82 CO 0.08 0.04 -0.17 -0.69 0.00 0.00 0.00 175.10 174.36 1xn6 s VAL 83 N 1.15 2.51 -0.09 2.92 1.01 -0.94 -0.25 120.40 126.70 1xn6 s VAL 83 Ca -0.08 -0.83 0.01 0.00 0.00 0.00 0.00 61.98 61.09 1xn6 s VAL 83 Cb -0.08 -2.04 0.02 0.00 0.00 0.00 0.00 36.38 34.28 1xn6 s VAL 83 CO -0.09 0.52 -0.11 -0.55 0.00 0.00 0.00 175.10 174.87 1xn6 s SER 84 N 0.80 2.05 0.44 3.32 0.15 0.50 -2.55 113.70 118.40 1xn6 s SER 84 Ca -0.06 -0.32 0.07 0.00 0.70 0.00 0.00 55.95 56.33 1xn6 s SER 84 Cb -0.15 -0.88 0.01 0.00 -1.71 0.00 0.00 66.02 63.29 1xn6 s SER 84 CO -0.00 -0.03 0.60 -0.36 1.20 0.00 0.00 173.24 174.64 1xn6 s PHE 85 N 1.15 2.84 0.01 3.44 0.08 -1.09 0.12 117.98 124.53 1xn6 s PHE 85 Ca -0.05 -0.32 -0.08 0.00 0.12 0.00 0.00 56.93 56.60 1xn6 s PHE 85 Cb -0.14 -2.42 0.00 0.00 -0.57 0.00 0.00 43.02 39.89 1xn6 s PHE 85 CO -0.02 -0.47 0.16 0.34 -0.10 0.00 0.00 175.22 175.13 1xn6 s ASP 86 N -4.35 0.03 -0.08 1.36 -1.08 -0.40 -4.15 116.67 108.00 1xn6 s ASP 86 Ca 0.55 -0.27 -0.06 0.00 -0.52 0.00 0.00 52.55 52.25 1xn6 s ASP 86 Cb -0.10 0.24 0.02 0.00 -1.46 0.00 0.00 42.92 41.62 1xn6 s ASP 86 CO 0.34 -0.44 0.20 -0.76 0.52 0.00 0.00 175.17 175.03 1xn6 s LEU 87 N -1.65 1.09 -0.07 -1.34 1.02 -0.98 -2.74 118.68 114.01 1xn6 s LEU 87 Ca -0.11 0.40 -0.00 0.00 0.02 0.00 0.00 54.13 54.44 1xn6 s LEU 87 Cb -0.05 0.65 0.02 0.00 0.02 0.00 0.00 46.19 46.83 1xn6 s LEU 87 CO -0.00 -0.09 -0.04 -0.75 0.02 0.00 0.00 176.35 175.49 1xn6 s LYS 88 N 0.37 0.92 -0.77 1.70 2.20 -0.54 -4.77 119.74 118.85 1xn6 s LYS 88 Ca -0.02 -0.07 -0.25 0.00 -0.36 0.00 0.00 55.97 55.27 1xn6 s LYS 88 Cb -0.04 -1.06 -0.02 0.00 -1.51 0.00 0.00 37.83 35.21 1xn6 s LYS 88 CO -0.02 -0.19 1.79 0.34 -0.36 0.00 0.00 175.35 176.91 1xn6 s ASP 89 N 1.45 5.44 -0.12 1.43 2.15 -1.26 -1.16 116.67 124.60 1xn6 s ASP 89 Ca -0.02 -0.29 -0.20 0.00 0.43 0.00 0.00 52.55 52.47 1xn6 s ASP 89 Cb -0.13 -2.55 -0.26 0.00 -0.30 0.00 0.00 42.92 39.68 1xn6 s ASP 89 CO -0.03 -2.37 0.59 -0.07 -0.17 0.00 0.00 175.17 173.12 1xn6 h LEU 90 N 16.23 0.27 0.00 -1.34 3.38 -1.89 -3.49 115.31 128.46 1xn6 h LEU 90 Ca -0.09 -0.84 0.00 0.00 0.09 0.00 0.00 57.88 57.05 1xn6 h LEU 90 Cb 1.08 -0.09 0.00 0.00 0.09 0.00 0.00 40.66 41.74 1xn6 h LEU 90 CO 1.24 1.46 0.00 0.61 0.09 0.00 0.00 178.44 181.85 1xn6 n GLY 91 N 1.66 -0.41 3.30 0.83 0.00 -0.59 -4.95 105.19 105.03 1xn6 n GLY 91 Ca -0.22 -2.23 -0.22 0.00 0.00 0.00 0.00 46.02 43.35 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 -3.48 -2.78 1.61 9.92 -1.26 0.19 116.55 120.74 1xn6 n ASP 92 Ca 0.00 -0.34 -0.21 0.00 -0.53 0.00 0.00 54.79 53.72 1xn6 n ASP 92 Cb 0.00 -2.90 0.03 0.00 -0.64 0.00 0.00 41.12 37.61 1xn6 n ASP 92 CO 0.00 0.00 0.00 0.59 0.13 0.00 0.00 177.20 177.92 1xn6 n ASN 93 N -2.22 -5.77 -4.17 -2.24 3.02 -1.26 -4.88 115.26 97.74 1xn6 n ASN 93 Ca -0.02 -0.27 -0.17 0.00 -0.03 0.00 0.00 54.58 54.09 1xn6 n ASN 93 Cb 0.54 -4.59 -0.12 0.00 -0.61 0.00 0.00 39.78 35.00 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 -5.61 0.82 -0.08 3.52 1.02 0.50 0.14 119.74 120.05 1xn6 s LYS 94 Ca 0.28 -1.00 -0.09 0.00 0.02 0.00 0.00 55.97 55.18 1xn6 s LYS 94 Cb -0.13 -0.74 0.02 0.00 -0.52 0.00 0.00 37.83 36.46 1xn6 s LYS 94 CO 0.35 0.15 0.25 0.99 -0.92 0.00 0.00 175.35 176.17 1xn6 s THR 95 N -1.56 0.01 -0.39 2.17 2.01 -0.97 -1.54 115.64 115.36 1xn6 s THR 95 Ca -0.00 -0.09 -0.26 0.00 0.31 0.00 0.00 61.69 61.65 1xn6 s THR 95 Cb -0.08 -0.38 0.02 0.00 0.01 0.00 0.00 72.50 72.06 1xn6 s THR 95 CO 0.02 -0.05 0.93 -0.70 -0.69 0.00 0.00 174.62 174.13 1xn6 s GLU 96 N -0.08 3.76 -0.22 4.92 2.12 -0.31 -2.45 118.70 126.44 1xn6 s GLU 96 Ca -0.02 0.47 -0.08 0.00 0.36 0.00 0.00 54.97 55.70 1xn6 s GLU 96 Cb -0.02 -3.84 -0.04 0.00 0.26 0.00 0.00 34.13 30.49 1xn6 s GLU 96 CO 0.01 -1.03 0.08 0.12 -0.54 0.00 0.00 175.26 173.90 1xn6 s PHE 97 N 3.57 3.19 -0.22 5.30 2.19 0.20 -1.47 117.98 130.74 1xn6 s PHE 97 Ca 0.38 -0.07 -0.02 0.00 0.33 0.00 0.00 56.93 57.55 1xn6 s PHE 97 Cb -0.11 -2.17 0.07 0.00 -1.31 0.00 0.00 43.02 39.50 1xn6 s PHE 97 CO 0.21 -0.04 0.02 0.99 1.83 0.00 0.00 175.22 178.23 1xn6 s THR 98 N 0.93 0.85 -0.09 0.12 2.01 -1.11 0.63 115.64 118.98 1xn6 s THR 98 Ca 0.04 -0.86 -0.21 0.00 0.31 0.00 0.00 61.69 60.97 1xn6 s THR 98 Cb -0.14 -1.33 -0.04 0.00 0.01 0.00 0.00 72.50 71.00 1xn6 s THR 98 CO 0.03 -0.25 0.60 -0.22 -0.69 0.00 0.00 174.62 174.09 1xn6 s LEU 99 N 1.70 4.29 -0.06 4.42 2.96 -1.00 -1.27 118.68 129.72 1xn6 s LEU 99 Ca -0.01 1.02 0.03 0.00 -0.22 0.00 0.00 54.13 54.95 1xn6 s LEU 99 Cb -0.18 -2.91 0.01 0.00 0.50 0.00 0.00 46.19 43.61 1xn6 s LEU 99 CO -0.10 -0.07 -0.14 -0.63 -1.32 0.00 0.00 176.35 174.09 1xn6 s ILE 100 N 0.75 1.24 -0.01 6.68 1.09 0.33 -0.85 121.20 130.43 1xn6 s ILE 100 Ca 0.32 -0.56 0.04 0.00 -1.10 0.00 0.00 60.65 59.36 1xn6 s ILE 100 Cb -0.17 -1.10 -0.01 0.00 -1.06 0.00 0.00 42.46 40.12 1xn6 s ILE 100 CO 0.14 0.37 -0.15 -2.28 -0.10 0.00 0.00 174.94 172.93 1xn6 s HIS 101 N 0.46 1.31 0.33 3.97 5.65 -1.08 0.19 115.29 126.12 1xn6 s HIS 101 Ca -0.12 -0.25 -0.16 0.00 0.25 0.00 0.00 55.06 54.78 1xn6 s HIS 101 Cb -0.14 -0.85 0.03 0.00 -1.18 0.00 0.00 32.58 30.44 1xn6 s HIS 101 CO 0.03 -0.03 0.71 0.20 -0.65 0.00 0.00 174.74 175.00 1xn6 s GLY 102 N -0.32 0.33 0.00 1.59 0.00 0.65 -1.74 107.32 107.83 1xn6 s GLY 102 Ca 0.05 -0.68 0.00 0.00 0.00 0.00 0.00 44.72 44.09 1xn6 s GLY 102 CO -0.00 -0.33 0.00 0.61 0.00 0.00 0.00 173.10 173.37 1xn6 n GLY 103 N -0.49 0.59 0.00 0.20 0.00 -1.26 0.11 105.19 104.33 1xn6 n GLY 103 Ca -0.05 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.97 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 -1.57 0.00 1.61 7.02 -1.26 -4.91 117.44 118.32 1xn6 n TRP 104 Ca 0.00 0.00 0.00 0.00 -1.02 0.00 0.00 57.50 56.48 1xn6 n TRP 104 Cb 0.00 0.00 0.00 0.00 -2.42 0.00 0.00 31.31 28.89 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 -0.62 0.00 -4.90 -0.99 4.76 -1.26 -4.88 118.16 110.27 1xn6 n LYS 105 Ca 0.00 0.00 -0.33 0.00 -2.87 0.00 0.00 58.31 55.11 1xn6 n LYS 105 Cb 0.00 0.00 -0.13 0.00 -1.84 0.00 0.00 35.03 33.06 1xn6 n LYS 105 CO 0.00 0.00 0.00 -1.01 -1.37 0.00 0.00 177.40 175.02 1xn6 s HIS 106 N -0.02 2.68 -0.81 2.13 3.76 -1.26 -0.26 115.29 121.51 1xn6 s HIS 106 Ca 0.00 -0.17 -0.25 0.00 -0.15 0.00 0.00 55.06 54.49 1xn6 s HIS 106 Cb 0.00 -1.62 0.00 0.00 1.11 0.00 0.00 32.58 32.08 1xn6 s HIS 106 CO 0.00 0.18 1.63 -1.25 -0.85 0.00 0.00 174.74 174.45 1xn6 s PRO 107 N -0.75 3.00 0.00 8.40 0.04 -1.26 -3.14 135.00 141.28 1xn6 s PRO 107 Ca 0.12 -0.25 0.00 0.00 0.04 0.00 0.00 61.00 60.90 1xn6 s PRO 107 Cb -0.11 -4.73 0.00 0.00 0.04 0.00 0.00 34.50 29.71 1xn6 s PRO 107 CO 0.01 -2.60 0.00 -3.47 0.04 0.00 0.00 177.00 170.98 1xn6 n ASP 108 N 11.19 0.00 -4.82 6.66 2.03 -1.26 -5.05 116.55 125.30 1xn6 n ASP 108 Ca 0.23 0.00 -0.33 0.00 0.52 0.00 0.00 54.79 55.22 1xn6 n ASP 108 Cb 0.50 0.00 -0.03 0.00 -0.72 0.00 0.00 41.12 40.87 1xn6 n ASP 108 CO 0.00 0.00 0.00 -1.83 -1.92 0.00 0.00 177.20 173.45 1xn6 s GLU 109 N 0.00 3.81 0.22 -0.67 -1.05 -1.19 -4.89 118.70 114.95 1xn6 s GLU 109 Ca 0.00 1.14 0.08 0.00 -0.15 0.00 0.00 54.97 56.03 1xn6 s GLU 109 Cb 0.00 -2.11 -0.04 0.00 -0.44 0.00 0.00 34.13 31.54 1xn6 s GLU 109 CO 0.00 -0.40 0.06 0.42 0.95 0.00 0.00 175.26 176.29 1xn6 s ILE 110 N -2.36 3.86 0.25 1.83 1.01 -1.26 -3.98 121.20 120.55 1xn6 s ILE 110 Ca 0.62 -1.56 -0.08 0.00 0.00 0.00 0.00 60.65 59.63 1xn6 s ILE 110 Cb -0.13 -3.02 -0.06 0.00 0.01 0.00 0.00 42.46 39.25 1xn6 s ILE 110 CO 0.27 -0.26 0.54 -0.76 0.00 0.00 0.00 174.94 174.73 1xn6 s LEU 111 N -3.43 4.13 -0.05 2.97 1.02 -1.26 -4.95 118.68 117.10 1xn6 s LEU 111 Ca 0.30 0.84 -0.08 0.00 0.02 0.00 0.00 54.13 55.21 1xn6 s LEU 111 Cb -0.08 -3.62 -0.05 0.00 0.02 0.00 0.00 46.19 42.46 1xn6 s LEU 111 CO 0.21 -0.11 0.38 1.55 0.02 0.00 0.00 176.35 178.40 1xn6 h PRO 112 N 2.27 -0.29 -0.08 1.29 0.13 -1.94 -1.09 132.00 132.29 1xn6 h PRO 112 Ca -0.47 0.02 -0.06 0.00 -0.87 0.00 0.00 66.00 64.62 1xn6 h PRO 112 Cb 1.18 0.07 0.00 0.00 0.13 0.00 0.00 31.00 32.37 1xn6 h PRO 112 CO 0.68 -0.20 -0.20 0.87 -0.23 0.00 0.00 178.00 178.93 1xn6 h LYS 113 N -0.96 0.28 0.53 0.86 1.79 -1.97 -3.32 116.57 113.78 1xn6 h LYS 113 Ca -0.03 -0.19 -0.02 0.00 -2.18 0.00 0.00 60.65 58.22 1xn6 h LYS 113 Cb 0.23 0.03 -0.00 0.00 -1.58 0.00 0.00 32.23 30.91 1xn6 h LYS 113 CO 0.05 0.80 -0.31 0.00 -1.08 0.00 0.00 179.45 178.91 1xn6 h ALA 114 N 0.48 -1.16 0.00 3.86 0.00 -1.74 -3.47 119.26 117.23 1xn6 h ALA 114 Ca -0.00 -0.17 0.00 0.00 0.00 0.00 0.00 54.91 54.74 1xn6 h ALA 114 Cb 0.81 0.41 0.00 0.00 0.00 0.00 0.00 17.79 19.00 1xn6 h ALA 114 CO 0.04 -1.12 0.00 -1.71 0.00 0.00 0.00 179.25 176.46 1xn6 n ASN 115 N -4.30 0.00 -1.05 0.00 5.15 -0.41 -4.98 115.26 109.67 1xn6 n ASN 115 Ca -0.10 0.00 0.10 0.00 -0.60 0.00 0.00 54.58 53.99 1xn6 n ASN 115 Cb 0.32 0.00 -0.06 0.00 -0.53 0.00 0.00 39.78 39.52 1xn6 n ASN 115 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1xn6 n ALA 116 N -2.21 -2.50 -1.65 5.20 0.00 -1.26 -4.61 120.51 113.49 1xn6 n ALA 116 Ca 0.00 0.62 -0.46 0.00 0.00 0.00 0.00 53.44 53.59 1xn6 n ALA 116 Cb 0.00 -1.14 -0.04 0.00 0.00 0.00 0.00 19.45 18.27 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 -3.43 1.83 -0.10 0.00 5.02 -1.26 -4.26 118.16 115.97 1xn6 n LYS 117 Ca -0.06 0.65 -0.08 0.00 -2.02 0.00 0.00 58.31 56.81 1xn6 n LYS 117 Cb 0.46 -2.31 -0.00 0.00 -0.02 0.00 0.00 35.03 33.16 1xn6 n LYS 117 CO 0.00 0.00 0.00 0.66 -0.52 0.00 0.00 177.40 177.54 1xn6 h SER 118 N 4.47 0.31 -0.79 4.39 4.64 -1.86 0.30 113.55 125.01 1xn6 h SER 118 Ca -0.45 0.00 -0.01 0.00 -0.47 0.00 0.00 61.79 60.86 1xn6 h SER 118 Cb 1.29 -0.06 -0.04 0.00 -0.31 0.00 0.00 62.40 63.28 1xn6 h SER 118 CO 0.78 0.23 0.44 0.77 -0.87 0.00 0.00 176.83 178.18 1xn6 h SER 119 N 0.39 0.98 0.07 4.97 4.64 -1.89 0.60 113.55 123.32 1xn6 h SER 119 Ca 0.13 -0.08 -0.00 0.00 -0.47 0.00 0.00 61.79 61.37 1xn6 h SER 119 Cb -0.00 -0.25 0.00 0.00 -0.31 0.00 0.00 62.40 61.84 1xn6 h SER 119 CO -0.06 0.78 -0.03 0.40 -0.87 0.00 0.00 176.83 177.05 1xn6 h ILE 120 N 1.11 0.98 -0.52 0.95 2.04 -1.72 0.87 117.51 121.22 1xn6 h ILE 120 Ca 0.28 -0.16 -0.05 0.00 1.00 0.00 0.00 64.86 65.93 1xn6 h ILE 120 Cb 0.01 1.09 -0.02 0.00 -0.74 0.00 0.00 36.82 37.16 1xn6 h ILE 120 CO -0.05 0.04 0.15 0.40 0.00 0.00 0.00 178.15 178.69 1xn6 h ILE 121 N -0.16 1.24 -0.71 -0.67 1.08 -0.54 0.34 117.51 118.09 1xn6 h ILE 121 Ca -0.01 -0.81 0.09 0.00 -0.39 0.00 0.00 64.86 63.74 1xn6 h ILE 121 Cb 0.14 0.78 -0.07 0.00 -3.07 0.00 0.00 36.82 34.60 1xn6 h ILE 121 CO 0.02 0.30 0.35 -0.09 -0.69 0.00 0.00 178.15 178.04 1xn6 h ARG 122 N 0.71 0.59 0.00 2.37 2.43 0.49 1.23 114.38 122.21 1xn6 h ARG 122 Ca 0.17 -0.04 -0.00 0.00 -0.81 0.00 0.00 59.98 59.30 1xn6 h ARG 122 Cb 0.30 -0.13 0.00 0.00 -0.42 0.00 0.00 29.97 29.72 1xn6 h ARG 122 CO -0.00 0.39 -0.00 0.22 -1.51 0.00 0.00 179.97 179.06 1xn6 h ASP 123 N 0.60 -0.00 -0.10 -3.80 3.58 -0.48 -2.09 116.42 114.13 1xn6 h ASP 123 Ca 0.35 -0.59 0.04 0.00 0.42 0.00 0.00 57.03 57.24 1xn6 h ASP 123 Cb 0.35 0.00 -0.05 0.00 1.72 0.00 0.00 39.33 41.36 1xn6 h ASP 123 CO -0.26 0.59 -0.17 0.03 -2.88 0.00 0.00 179.24 176.55 1xn6 h ARG 124 N -0.60 -0.22 -0.12 0.28 3.08 0.20 0.27 114.38 117.27 1xn6 h ARG 124 Ca -0.00 0.01 0.04 0.00 0.07 0.00 0.00 59.98 60.10 1xn6 h ARG 124 Cb 0.60 0.05 -0.00 0.00 0.08 0.00 0.00 29.97 30.69 1xn6 h ARG 124 CO 0.00 -0.14 0.09 0.52 -1.07 0.00 0.00 179.97 179.37 1xn6 h MET 125 N -0.23 0.00 0.10 0.04 2.86 0.14 -2.06 114.93 115.80 1xn6 h MET 125 Ca 0.09 0.00 -0.01 0.00 -2.06 0.00 0.00 59.70 57.72 1xn6 h MET 125 Cb 0.35 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.01 1xn6 h MET 125 CO -0.24 0.00 -0.05 1.03 1.06 0.00 0.00 176.91 178.71 1xn6 h SER 126 N 0.00 -0.12 -1.00 1.22 0.87 -0.30 0.26 113.55 114.48 1xn6 h SER 126 Ca 0.06 -0.45 0.24 0.00 -1.23 0.00 0.00 61.79 60.41 1xn6 h SER 126 Cb 0.24 0.03 -0.09 0.00 -0.44 0.00 0.00 62.40 62.14 1xn6 h SER 126 CO -0.00 0.46 0.64 1.23 -0.53 0.00 0.00 176.83 178.63 1xn6 h GLY 127 N -0.77 1.21 1.21 5.77 0.00 -0.03 1.28 103.07 111.74 1xn6 h GLY 127 Ca -0.01 -0.22 -0.32 0.00 0.00 0.00 0.00 47.33 46.78 1xn6 h GLY 127 CO 0.02 -0.09 -1.55 -1.33 0.00 0.00 0.00 176.54 173.60 1xn6 h GLY 128 N 0.45 0.36 0.75 4.60 0.00 -1.38 -2.87 103.07 104.98 1xn6 h GLY 128 Ca 0.56 -0.92 -0.00 0.00 0.00 0.00 0.00 47.33 46.96 1xn6 h GLY 128 CO -0.28 0.81 -0.02 1.49 0.00 0.00 0.00 176.54 178.55 1xn6 h TRP 129 N 0.09 -0.04 -0.70 5.60 -0.00 0.18 1.45 115.95 122.53 1xn6 h TRP 129 Ca -0.26 -0.00 0.08 0.00 -0.00 0.00 0.00 58.89 58.71 1xn6 h TRP 129 Cb 2.05 0.01 -0.06 0.00 -0.00 0.00 0.00 29.16 31.16 1xn6 h TRP 129 CO 0.08 0.22 0.37 0.28 -0.00 0.00 0.00 178.44 179.38 1xn6 h VAL 130 N -0.30 0.90 0.14 1.49 2.07 0.14 1.29 116.25 121.98 1xn6 h VAL 130 Ca -0.00 -0.22 -0.01 0.00 0.82 0.00 0.00 66.70 67.29 1xn6 h VAL 130 Cb 0.27 0.20 0.00 0.00 -1.52 0.00 0.00 31.29 30.25 1xn6 h VAL 130 CO 0.01 0.12 -0.07 0.00 0.02 0.00 0.00 177.57 177.65 1xn6 h ALA 131 N 1.39 -0.19 -0.93 1.67 0.00 -1.26 -1.30 119.26 118.66 1xn6 h ALA 131 Ca 0.33 -0.21 0.12 0.00 0.00 0.00 0.00 54.91 55.15 1xn6 h ALA 131 Cb 0.29 0.07 -0.07 0.00 0.00 0.00 0.00 17.79 18.07 1xn6 h ALA 131 CO -0.23 -0.39 0.59 0.82 0.00 0.00 0.00 179.25 180.05 1xn6 h ILE 132 N -0.63 0.91 -0.20 0.00 2.04 0.25 1.01 117.51 120.89 1xn6 h ILE 132 Ca -0.02 -0.29 -0.07 0.00 1.00 0.00 0.00 64.86 65.47 1xn6 h ILE 132 Cb 0.48 -0.02 -0.01 0.00 -0.74 0.00 0.00 36.82 36.52 1xn6 h ILE 132 CO 0.03 0.16 -0.20 0.58 0.00 0.00 0.00 178.15 178.71 1xn6 h VAL 133 N 0.86 1.23 -1.01 1.67 2.07 0.18 -1.88 116.25 119.37 1xn6 h VAL 133 Ca 0.45 -1.08 -0.58 0.00 0.82 0.00 0.00 66.70 66.31 1xn6 h VAL 133 Cb 0.54 1.31 -0.40 0.00 -1.52 0.00 0.00 31.29 31.21 1xn6 h VAL 133 CO -0.22 0.34 -0.52 0.59 0.02 0.00 0.00 177.57 177.78 1xn6 n ASN 134 N -4.18 5.32 0.14 0.57 3.02 0.12 -3.00 115.26 117.25 1xn6 n ASN 134 Ca -0.00 -3.75 0.00 0.00 -0.03 0.00 0.00 54.58 50.79 1xn6 n ASN 134 Cb 0.35 -0.47 0.00 0.00 -0.61 0.00 0.00 39.78 39.04 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 -0.67 0.00 -0.03 3.52 -0.58 0.31 -4.88 120.64 118.30 1xn6 n GLU 135 Ca 0.45 0.00 -0.04 0.00 -0.42 0.00 0.00 57.16 57.16 1xn6 n GLU 135 Cb 0.83 0.00 -0.01 0.00 -0.57 0.00 0.00 31.44 31.69 1xn6 n GLU 135 CO 0.00 0.00 0.00 1.63 -0.48 0.00 0.00 177.13 178.28 1xn6 n LYS 136 N -3.34 0.21 -0.35 3.49 5.02 -0.73 -3.98 118.16 118.47 1xn6 n LYS 136 Ca 0.00 0.08 -0.06 0.00 -2.02 0.00 0.00 58.31 56.31 1xn6 n LYS 136 Cb 0.00 -0.85 -0.04 0.00 -0.02 0.00 0.00 35.03 34.12 1xn6 n LYS 136 CO 0.00 0.00 0.00 -0.11 -0.52 0.00 0.00 177.40 176.77 1xn6 n LEU 137 N -3.28 -0.79 -0.07 -0.35 -0.00 -1.05 0.20 117.00 111.65 1xn6 n LEU 137 Ca -0.05 1.53 -0.10 0.00 -0.00 0.00 0.00 56.01 57.39 1xn6 n LEU 137 Cb 0.20 -0.25 -0.04 0.00 -0.00 0.00 0.00 43.42 43.33 1xn6 n LEU 137 CO 0.08 -1.29 0.61 0.50 -0.00 0.00 0.00 177.39 177.29 1xn6 h LYS 138 N 0.00 -0.34 -0.97 1.96 3.64 -1.76 0.66 116.57 119.76 1xn6 h LYS 138 Ca 0.20 0.02 0.07 0.00 -1.27 0.00 0.00 60.65 59.67 1xn6 h LYS 138 Cb 0.41 0.08 -0.07 0.00 -0.41 0.00 0.00 32.23 32.24 1xn6 h LYS 138 CO -0.83 -0.22 0.62 -0.22 -2.27 0.00 0.00 179.45 176.53 1xn6 h LYS 139 N -0.35 1.09 0.31 1.90 3.64 0.40 1.60 116.57 125.16 1xn6 h LYS 139 Ca 0.13 -0.07 -0.00 0.00 -1.27 0.00 0.00 60.65 59.44 1xn6 h LYS 139 Cb 0.57 -0.25 -0.01 0.00 -0.41 0.00 0.00 32.23 32.13 1xn6 h LYS 139 CO -0.49 0.72 -0.23 0.28 -2.27 0.00 0.00 179.45 177.46 1xn6 h VAL 140 N 1.12 0.50 0.50 2.00 2.07 0.55 1.46 116.25 124.46 1xn6 h VAL 140 Ca 0.42 0.00 -0.02 0.00 0.82 0.00 0.00 66.70 67.92 1xn6 h VAL 140 Cb 0.19 0.50 0.00 0.00 -1.52 0.00 0.00 31.29 30.47 1xn6 h VAL 140 CO -0.18 0.00 -0.24 0.58 0.02 0.00 0.00 177.57 177.75 1xn6 h VAL 141 N -0.55 0.36 -0.04 2.57 2.07 0.88 -2.61 116.25 118.93 1xn6 h VAL 141 Ca -0.02 -0.43 0.01 0.00 0.82 0.00 0.00 66.70 67.07 1xn6 h VAL 141 Cb 0.48 0.50 -0.00 0.00 -1.52 0.00 0.00 31.29 30.74 1xn6 h VAL 141 CO -0.01 0.05 0.22 -0.08 0.02 0.00 0.00 177.57 177.78 1xn6 h GLU 142 N -0.99 0.00 0.00 1.57 4.81 0.23 -3.49 114.58 116.72 1xn6 h GLU 142 Ca -0.07 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.16 1xn6 h GLU 142 Cb 0.60 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.98 1xn6 h GLU 142 CO 0.11 0.00 0.00 0.41 -0.73 0.00 0.00 179.01 178.80