#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ur6 n ALA 2 N 0.00 1.06 0.20 -5.12 0.00 -1.26 -4.76 120.51 110.62 1ur6 n ALA 2 Ca 0.00 0.00 0.04 0.00 0.00 0.00 0.00 53.44 53.48 1ur6 n ALA 2 Cb 0.00 0.00 0.40 0.00 0.00 0.00 0.00 19.45 19.85 1ur6 n ALA 2 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.50 178.75 1ur6 h LEU 3 N 0.00 0.00 -1.85 0.00 5.85 -2.03 -2.95 115.31 114.33 1ur6 h LEU 3 Ca 0.00 0.00 0.28 0.00 0.84 0.00 0.00 57.88 59.00 1ur6 h LEU 3 Cb 0.00 0.00 -0.05 0.00 0.37 0.00 0.00 40.66 40.98 1ur6 h LEU 3 CO 0.00 0.33 0.70 0.50 -0.34 0.00 0.00 178.44 179.63 1ur6 h LYS 4 N 0.00 0.10 -0.75 1.25 3.64 -2.01 -0.65 116.57 118.15 1ur6 h LYS 4 Ca -0.00 -0.01 0.11 0.00 -1.27 0.00 0.00 60.65 59.48 1ur6 h LYS 4 Cb 0.61 -0.02 -0.08 0.00 -0.41 0.00 0.00 32.23 32.33 1ur6 h LYS 4 CO 0.04 0.07 0.36 -0.09 -2.27 0.00 0.00 179.45 177.56 1ur6 h ARG 5 N 0.10 0.57 -0.10 1.90 2.43 -1.88 0.43 114.38 117.82 1ur6 h ARG 5 Ca 0.49 -0.03 0.02 0.00 -0.81 0.00 0.00 59.98 59.65 1ur6 h ARG 5 Cb 1.77 -0.13 -0.02 0.00 -0.42 0.00 0.00 29.97 31.17 1ur6 h ARG 5 CO -0.07 0.37 -0.03 0.82 -1.51 0.00 0.00 179.97 179.56 1ur6 h ILE 6 N 0.58 0.90 -0.05 1.20 5.03 -1.34 0.47 117.51 124.30 1ur6 h ILE 6 Ca 0.39 -0.00 -0.24 0.00 -0.12 0.00 0.00 64.86 64.89 1ur6 h ILE 6 Cb 0.47 0.89 0.01 0.00 -3.03 0.00 0.00 36.82 35.17 1ur6 h ILE 6 CO -0.31 0.00 -0.91 -0.74 -0.68 0.00 0.00 178.15 175.50 1ur6 h HIS 7 N 0.00 0.90 -0.08 1.37 2.76 -1.53 -1.99 115.15 116.58 1ur6 h HIS 7 Ca 0.05 -0.45 0.00 0.00 -2.20 0.00 0.00 60.37 57.77 1ur6 h HIS 7 Cb 0.08 -0.12 -0.00 0.00 1.55 0.00 0.00 27.41 28.92 1ur6 h HIS 7 CO -0.15 1.27 0.05 -0.22 -1.30 0.00 0.00 177.93 177.58 1ur6 h LYS 8 N 0.38 0.11 -0.08 5.26 1.63 0.03 -0.81 116.57 123.09 1ur6 h LYS 8 Ca -0.09 -0.01 -0.10 0.00 -0.85 0.00 0.00 60.65 59.60 1ur6 h LYS 8 Cb 1.55 -0.02 -0.01 0.00 -0.60 0.00 0.00 32.23 33.14 1ur6 h LYS 8 CO 0.17 0.08 -0.42 0.93 -3.45 0.00 0.00 179.45 176.76 1ur6 h GLU 9 N 0.10 0.18 -0.01 1.90 5.08 -0.97 -0.01 114.58 120.85 1ur6 h GLU 9 Ca 0.03 -0.09 -0.00 0.00 -1.00 0.00 0.00 59.36 58.30 1ur6 h GLU 9 Cb -0.00 -0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.24 1ur6 h GLU 9 CO -0.01 0.58 0.01 1.25 -1.00 0.00 0.00 179.01 179.84 1ur6 h LEU 10 N 0.15 0.01 -0.47 1.33 5.85 -0.80 -0.18 115.31 121.21 1ur6 h LEU 10 Ca 0.01 -0.03 -0.17 0.00 0.84 0.00 0.00 57.88 58.53 1ur6 h LEU 10 Cb 0.81 -0.00 -0.01 0.00 0.37 0.00 0.00 40.66 41.83 1ur6 h LEU 10 CO 0.06 0.04 -0.74 -1.13 -0.34 0.00 0.00 178.44 176.33 1ur6 h ASN 11 N -0.01 0.26 0.12 1.25 -0.73 -1.07 -2.81 115.58 112.58 1ur6 h ASN 11 Ca 0.00 -0.18 -0.01 0.00 1.87 0.00 0.00 56.30 57.99 1ur6 h ASN 11 Cb 0.03 -0.08 0.00 0.00 0.27 0.00 0.00 38.32 38.54 1ur6 h ASN 11 CO -0.00 0.91 -0.06 -0.78 -0.37 0.00 0.00 177.43 177.13 1ur6 h ASP 12 N 0.14 -0.13 -0.14 1.15 1.82 -0.71 -1.54 116.42 117.01 1ur6 h ASP 12 Ca -0.02 -0.02 0.00 0.00 -0.39 0.00 0.00 57.03 56.60 1ur6 h ASP 12 Cb 1.30 0.03 0.00 0.00 0.68 0.00 0.00 39.33 41.35 1ur6 h ASP 12 CO 0.11 -0.07 0.00 0.18 -1.61 0.00 0.00 179.24 177.85 1ur6 n LEU 13 N -5.15 0.80 -0.13 2.28 4.32 -0.10 -2.83 117.00 116.18 1ur6 n LEU 13 Ca -0.08 -0.40 -0.29 0.00 -0.02 0.00 0.00 56.01 55.22 1ur6 n LEU 13 Cb 0.10 -0.11 -0.10 0.00 -1.62 0.00 0.00 43.42 41.69 1ur6 n LEU 13 CO 0.34 0.19 -1.33 0.00 -1.22 0.00 0.00 177.39 175.38 1ur6 n ALA 14 N -0.08 1.14 0.19 -1.18 0.00 -0.65 -0.44 120.51 119.48 1ur6 n ALA 14 Ca 0.05 -1.02 -0.09 0.00 0.00 0.00 0.00 53.44 52.37 1ur6 n ALA 14 Cb 0.13 0.05 -0.05 0.00 0.00 0.00 0.00 19.45 19.58 1ur6 n ALA 14 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1ur6 h ARG 15 N -1.00 -0.53 -3.23 0.00 3.08 -1.43 -3.40 114.38 107.88 1ur6 h ARG 15 Ca -0.65 0.04 -0.64 0.00 0.07 0.00 0.00 59.98 58.79 1ur6 h ARG 15 Cb 1.57 0.12 -0.41 0.00 0.08 0.00 0.00 29.97 31.33 1ur6 h ARG 15 CO -0.40 -0.32 -0.52 0.16 -1.07 0.00 0.00 179.97 177.82 1ur6 s ASP 16 N -4.94 4.83 0.46 7.04 -4.77 -1.13 -5.09 116.67 113.07 1ur6 s ASP 16 Ca -0.09 -3.54 -0.21 0.00 -3.30 0.00 0.00 52.55 45.41 1ur6 s ASP 16 Cb 0.01 -1.68 -0.09 0.00 -1.09 0.00 0.00 42.92 40.07 1ur6 s ASP 16 CO 0.28 -0.15 1.02 -2.84 0.70 0.00 0.00 175.17 174.18 1ur6 s PRO 17 N -1.03 3.94 0.00 2.11 0.02 -1.25 -4.46 135.00 134.34 1ur6 s PRO 17 Ca 0.22 1.35 0.00 0.00 0.02 0.00 0.00 61.00 62.59 1ur6 s PRO 17 Cb -0.12 -2.19 0.00 0.00 0.02 0.00 0.00 34.50 32.21 1ur6 s PRO 17 CO -0.11 -0.31 0.00 -0.35 -0.33 0.00 0.00 177.00 175.91 1ur6 n PRO 18 N -0.74 1.41 -2.46 5.54 -0.04 -1.19 -4.92 135.00 132.60 1ur6 n PRO 18 Ca 0.08 0.00 -0.43 0.00 -0.04 0.00 0.00 63.50 63.11 1ur6 n PRO 18 Cb 0.52 0.00 -0.02 0.00 -0.04 0.00 0.00 33.50 33.96 1ur6 n PRO 18 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1ur6 s ALA 19 N -3.00 3.46 0.00 0.55 0.00 -1.26 -4.21 121.76 117.30 1ur6 s ALA 19 Ca 0.00 0.16 0.00 0.00 0.00 0.00 0.00 51.96 52.12 1ur6 s ALA 19 Cb 0.00 -3.72 0.00 0.00 0.00 0.00 0.00 23.12 19.40 1ur6 s ALA 19 CO 0.00 -1.58 0.00 1.04 0.00 0.00 0.00 175.76 175.22 1ur6 n GLN 20 N 7.07 0.00 -2.54 0.00 6.02 -1.26 -4.89 117.38 121.78 1ur6 n GLN 20 Ca 0.14 0.00 -0.42 0.00 -0.01 0.00 0.00 57.00 56.71 1ur6 n GLN 20 Cb 0.46 -0.02 -0.03 0.00 1.02 0.00 0.00 30.24 31.68 1ur6 n GLN 20 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1ur6 s SER 22 N 1.31 1.49 0.21 0.00 0.01 0.66 -3.17 113.70 114.22 1ur6 s SER 22 Ca 0.54 -0.39 0.00 0.00 1.31 0.00 0.00 55.95 57.40 1ur6 s SER 22 Cb -0.23 -0.10 0.00 0.00 0.21 0.00 0.00 66.02 65.90 1ur6 s SER 22 CO 0.21 0.04 0.01 0.00 0.41 0.00 0.00 173.24 173.92 1ur6 n ALA 23 N 2.12 0.19 0.00 1.44 0.00 0.41 -0.37 120.51 124.30 1ur6 n ALA 23 Ca -0.17 -0.94 0.00 0.00 0.00 0.00 0.00 53.44 52.33 1ur6 n ALA 23 Cb 0.55 0.50 0.00 0.00 0.00 0.00 0.00 19.45 20.51 1ur6 n ALA 23 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1ur6 n GLY 24 N 2.50 -0.87 3.85 0.00 0.00 -1.25 -4.19 105.19 105.23 1ur6 n GLY 24 Ca -0.08 0.31 -0.31 0.00 0.00 0.00 0.00 46.02 45.94 1ur6 n GLY 24 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1ur6 s PRO 25 N 0.00 3.38 0.38 1.61 0.04 -1.26 -4.85 135.00 134.30 1ur6 s PRO 25 Ca 0.00 0.85 0.08 0.00 0.04 0.00 0.00 61.00 61.96 1ur6 s PRO 25 Cb 0.00 -2.05 -0.03 0.00 0.04 0.00 0.00 34.50 32.46 1ur6 s PRO 25 CO 0.00 -0.75 0.30 0.14 0.04 0.00 0.00 177.00 176.74 1ur6 s VAL 26 N -3.08 2.97 0.00 -0.36 -7.23 -1.26 -3.49 120.40 107.95 1ur6 s VAL 26 Ca 0.57 -1.43 0.00 0.00 -1.81 0.00 0.00 61.98 59.31 1ur6 s VAL 26 Cb -0.12 -3.06 0.00 0.00 0.56 0.00 0.00 36.38 33.76 1ur6 s VAL 26 CO 0.53 -0.08 0.00 0.61 -0.31 0.00 0.00 175.10 175.84 1ur6 n GLY 27 N -1.41 1.40 0.02 2.32 0.00 0.30 -4.71 105.19 103.11 1ur6 n GLY 27 Ca 0.01 -1.59 0.13 0.00 0.00 0.00 0.00 46.02 44.57 1ur6 n GLY 27 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1ur6 n ASP 28 N 0.00 0.17 -3.95 1.61 5.75 -1.26 -4.80 116.55 114.07 1ur6 n ASP 28 Ca 0.00 0.52 -0.09 0.00 -0.01 0.00 0.00 54.79 55.21 1ur6 n ASP 28 Cb 0.00 -0.56 -0.10 0.00 -1.03 0.00 0.00 41.12 39.43 1ur6 n ASP 28 CO 0.00 0.00 0.00 -0.62 -0.11 0.00 0.00 177.20 176.47 1ur6 s ASP 29 N -3.32 0.20 0.43 -1.12 2.15 -1.26 -5.03 116.67 108.72 1ur6 s ASP 29 Ca 0.12 -0.55 0.14 0.00 0.43 0.00 0.00 52.55 52.69 1ur6 s ASP 29 Cb 0.16 0.20 0.93 0.00 -0.30 0.00 0.00 42.92 43.91 1ur6 s ASP 29 CO 0.50 -0.48 1.96 0.24 -0.17 0.00 0.00 175.17 177.22 1ur6 h MET 30 N 3.81 0.03 -0.16 4.34 2.86 -1.99 -0.11 114.93 123.70 1ur6 h MET 30 Ca -0.32 -0.01 0.00 0.00 -2.06 0.00 0.00 59.70 57.31 1ur6 h MET 30 Cb 1.19 -0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.84 1ur6 h MET 30 CO 0.50 0.24 0.00 1.19 1.06 0.00 0.00 176.91 179.89 1ur6 n PHE 31 N -4.28 0.22 -3.71 -0.22 3.72 -1.26 -4.45 117.46 107.48 1ur6 n PHE 31 Ca -0.02 -0.11 -0.35 0.00 -0.05 0.00 0.00 57.45 56.92 1ur6 n PHE 31 Cb 0.27 0.00 -0.09 0.00 -0.94 0.00 0.00 39.48 38.73 1ur6 n PHE 31 CO 0.00 0.00 0.00 -1.58 -0.05 0.00 0.00 176.76 175.13 1ur6 s HIS 32 N -1.78 3.62 0.09 1.38 2.46 -0.05 0.39 115.29 121.38 1ur6 s HIS 32 Ca 0.22 -2.92 -0.31 0.00 0.47 0.00 0.00 55.06 52.52 1ur6 s HIS 32 Cb 0.11 -3.16 -0.08 0.00 -0.13 0.00 0.00 32.58 29.32 1ur6 s HIS 32 CO 0.17 -0.76 1.49 -1.58 -2.47 0.00 0.00 174.74 171.59 1ur6 s TRP 33 N -0.76 2.91 -0.86 3.88 0.52 0.32 -0.54 118.94 124.41 1ur6 s TRP 33 Ca 0.22 0.70 0.01 0.00 0.02 0.00 0.00 56.10 57.05 1ur6 s TRP 33 Cb -0.13 -3.80 0.30 0.00 -1.15 0.00 0.00 33.47 28.69 1ur6 s TRP 33 CO -0.08 -2.98 1.28 0.94 0.02 0.00 0.00 176.95 176.13 1ur6 n GLN 34 N 4.70 4.00 -1.72 4.98 7.27 -1.23 -0.56 117.38 134.82 1ur6 n GLN 34 Ca 0.13 -4.68 -0.30 0.00 0.07 0.00 0.00 57.00 52.22 1ur6 n GLN 34 Cb 0.41 -2.38 0.07 0.00 2.41 0.00 0.00 30.24 30.75 1ur6 n GLN 34 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 1ur6 s ALA 35 N -3.25 2.59 -0.03 1.69 0.00 -1.15 -4.54 121.76 117.08 1ur6 s ALA 35 Ca 0.39 -0.26 0.04 0.00 0.00 0.00 0.00 51.96 52.13 1ur6 s ALA 35 Cb 0.16 -3.07 -0.01 0.00 0.00 0.00 0.00 23.12 20.20 1ur6 s ALA 35 CO -0.03 -1.41 -0.16 0.99 0.00 0.00 0.00 175.76 175.15 1ur6 s THR 36 N -3.25 1.31 0.19 0.00 2.01 0.50 -0.68 115.64 115.72 1ur6 s THR 36 Ca 0.59 -0.67 0.11 0.00 0.31 0.00 0.00 61.69 62.03 1ur6 s THR 36 Cb -0.13 -1.12 -0.04 0.00 0.01 0.00 0.00 72.50 71.22 1ur6 s THR 36 CO 0.53 0.38 -0.21 -0.51 -0.69 0.00 0.00 174.62 174.12 1ur6 s ILE 37 N -0.10 2.51 0.02 1.82 2.07 -0.60 -0.24 121.20 126.68 1ur6 s ILE 37 Ca 0.00 -1.96 0.08 0.00 -1.41 0.00 0.00 60.65 57.37 1ur6 s ILE 37 Cb -0.09 -2.21 -0.03 0.00 0.13 0.00 0.00 42.46 40.26 1ur6 s ILE 37 CO 0.01 -0.11 -0.24 -0.04 -1.91 0.00 0.00 174.94 172.65 1ur6 s MET 38 N -2.69 1.98 0.61 3.50 -1.94 -0.92 -3.86 119.30 115.98 1ur6 s MET 38 Ca 0.21 -1.01 -0.14 0.00 -1.71 0.00 0.00 55.69 53.04 1ur6 s MET 38 Cb -0.08 -2.06 -0.04 0.00 2.01 0.00 0.00 34.83 34.66 1ur6 s MET 38 CO 0.11 0.54 1.04 0.20 -0.01 0.00 0.00 175.02 176.89 1ur6 s GLY 39 N -1.09 1.90 0.72 -0.03 0.00 0.14 -4.80 107.32 104.17 1ur6 s GLY 39 Ca 0.12 0.17 -0.12 0.00 0.00 0.00 0.00 44.72 44.89 1ur6 s GLY 39 CO 0.02 0.47 0.91 -1.55 0.00 0.00 0.00 173.10 172.94 1ur6 n PRO 40 N -2.34 -1.21 -0.00 2.90 -0.04 -1.19 -4.40 135.00 128.72 1ur6 n PRO 40 Ca 0.07 -1.41 0.11 0.00 -0.04 0.00 0.00 63.50 62.23 1ur6 n PRO 40 Cb 0.54 -1.00 -0.15 0.00 -0.04 0.00 0.00 33.50 32.84 1ur6 n PRO 40 CO 0.00 0.00 0.00 0.27 -0.04 0.00 0.00 175.50 175.73 1ur6 n ASN 41 N -3.74 0.23 0.08 3.54 6.94 -1.26 -4.37 115.26 116.69 1ur6 n ASN 41 Ca 0.12 -0.18 -0.21 0.00 -0.02 0.00 0.00 54.58 54.28 1ur6 n ASN 41 Cb 0.41 1.72 -0.15 0.00 -2.36 0.00 0.00 39.78 39.41 1ur6 n ASN 41 CO 0.00 0.00 0.00 -2.24 -1.03 0.00 0.00 177.26 173.99 1ur6 h ASP 42 N 0.00 0.58 -2.65 0.53 2.03 -1.95 -3.47 116.42 111.49 1ur6 h ASP 42 Ca 0.00 -0.82 -0.47 0.00 -0.73 0.00 0.00 57.03 55.01 1ur6 h ASP 42 Cb 0.90 -0.19 0.00 0.00 -0.83 0.00 0.00 39.33 39.21 1ur6 h ASP 42 CO 0.00 1.68 -0.25 -0.44 -1.03 0.00 0.00 179.24 179.20 1ur6 s SER 43 N -7.24 6.30 -0.14 4.15 0.01 -1.26 -4.97 113.70 110.55 1ur6 s SER 43 Ca -0.13 0.36 -0.04 0.00 1.31 0.00 0.00 55.95 57.44 1ur6 s SER 43 Cb 0.06 -1.99 -0.17 0.00 0.21 0.00 0.00 66.02 64.13 1ur6 s SER 43 CO 0.87 -0.23 2.62 -0.81 0.41 0.00 0.00 173.24 176.09 1ur6 n PRO 44 N -1.66 1.52 -4.47 12.44 -0.04 -1.26 -4.64 135.00 136.89 1ur6 n PRO 44 Ca -0.06 -0.81 -0.27 0.00 -0.04 0.00 0.00 63.50 62.32 1ur6 n PRO 44 Cb 0.56 -1.93 -0.17 0.00 -0.04 0.00 0.00 33.50 31.92 1ur6 n PRO 44 CO 0.00 0.00 0.00 0.71 -0.04 0.00 0.00 175.50 176.17 1ur6 s TYR 45 N 1.80 1.79 0.50 0.54 2.02 -1.26 -3.13 117.35 119.61 1ur6 s TYR 45 Ca 0.46 -0.79 0.08 0.00 -0.37 0.00 0.00 57.07 56.45 1ur6 s TYR 45 Cb 0.21 -1.31 0.05 0.00 -0.40 0.00 0.00 41.96 40.51 1ur6 s TYR 45 CO -0.01 -0.42 0.69 1.14 -1.57 0.00 0.00 175.55 175.38 1ur6 s GLN 46 N 0.94 2.56 0.00 -0.62 -2.07 -1.26 -3.17 119.66 116.04 1ur6 s GLN 46 Ca -0.08 -1.36 0.00 0.00 -1.82 0.00 0.00 55.36 52.10 1ur6 s GLN 46 Cb -0.15 -2.68 0.00 0.00 -1.09 0.00 0.00 33.01 29.09 1ur6 s GLN 46 CO -0.00 -0.57 0.23 0.41 -1.32 0.00 0.00 175.29 174.03 1ur6 n GLY 47 N -2.07 -0.41 7.00 2.60 0.00 -1.26 -0.68 105.19 110.36 1ur6 n GLY 47 Ca 0.11 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.13 1ur6 n GLY 47 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1ur6 n GLY 48 N 1.34 3.84 3.09 -0.02 0.00 -1.26 -4.25 105.19 107.93 1ur6 n GLY 48 Ca 0.00 0.21 0.01 0.00 0.00 0.00 0.00 46.02 46.23 1ur6 n GLY 48 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1ur6 s VAL 49 N 0.00 -0.87 -0.31 1.61 0.11 -1.26 -5.02 120.40 114.66 1ur6 s VAL 49 Ca 0.00 -0.10 -0.08 0.00 -2.93 0.00 0.00 61.98 58.87 1ur6 s VAL 49 Cb 0.00 0.00 0.01 0.00 -1.53 0.00 0.00 36.38 34.86 1ur6 s VAL 49 CO 0.00 0.00 0.11 -0.36 -3.33 0.00 0.00 175.10 171.52 1ur6 s PHE 50 N 1.75 3.18 0.09 1.54 0.08 -1.25 -4.78 117.98 118.59 1ur6 s PHE 50 Ca 0.17 -0.98 -0.20 0.00 0.12 0.00 0.00 56.93 56.04 1ur6 s PHE 50 Cb -0.02 -2.30 -0.07 0.00 -0.57 0.00 0.00 43.02 40.06 1ur6 s PHE 50 CO -0.08 -0.59 0.60 -0.06 -0.10 0.00 0.00 175.22 174.99 1ur6 s PHE 51 N 1.51 3.82 -0.27 0.36 0.08 -1.26 -1.56 117.98 120.65 1ur6 s PHE 51 Ca 0.02 1.32 -0.01 0.00 0.12 0.00 0.00 56.93 58.38 1ur6 s PHE 51 Cb -0.18 -2.53 0.08 0.00 -0.57 0.00 0.00 43.02 39.82 1ur6 s PHE 51 CO 0.04 0.57 0.05 -0.48 -0.10 0.00 0.00 175.22 175.30 1ur6 s LEU 52 N -1.15 2.24 -0.68 -0.37 2.34 0.15 -0.84 118.68 120.37 1ur6 s LEU 52 Ca 0.30 -1.40 -0.27 0.00 0.06 0.00 0.00 54.13 52.82 1ur6 s LEU 52 Cb -0.20 -0.92 0.03 0.00 -0.56 0.00 0.00 46.19 44.54 1ur6 s LEU 52 CO 0.20 -0.35 1.27 0.42 -1.06 0.00 0.00 176.35 176.82 1ur6 s THR 53 N 1.58 3.82 -0.24 5.48 -4.23 -0.10 -2.93 115.64 119.02 1ur6 s THR 53 Ca 0.04 0.58 -0.18 0.00 -1.18 0.00 0.00 61.69 60.95 1ur6 s THR 53 Cb -0.18 -4.82 -0.03 0.00 1.34 0.00 0.00 72.50 68.81 1ur6 s THR 53 CO -0.16 -1.64 0.53 -0.63 -0.54 0.00 0.00 174.62 172.17 1ur6 s ILE 54 N 5.54 5.07 -0.31 2.99 1.01 0.27 -0.89 121.20 134.88 1ur6 s ILE 54 Ca 0.39 0.93 -0.14 0.00 0.00 0.00 0.00 60.65 61.83 1ur6 s ILE 54 Cb -0.08 -3.84 -0.02 0.00 0.01 0.00 0.00 42.46 38.52 1ur6 s ILE 54 CO 0.19 0.10 0.33 -2.28 0.00 0.00 0.00 174.94 173.29 1ur6 s HIS 55 N 2.15 3.22 -0.05 3.97 2.46 0.13 -0.52 115.29 126.64 1ur6 s HIS 55 Ca 0.23 0.10 -0.10 0.00 0.47 0.00 0.00 55.06 55.75 1ur6 s HIS 55 Cb -0.16 -2.59 -0.05 0.00 -0.13 0.00 0.00 32.58 29.65 1ur6 s HIS 55 CO 0.09 -0.34 0.27 -0.06 -2.47 0.00 0.00 174.74 172.24 1ur6 s PHE 56 N 1.98 3.65 0.07 3.88 0.08 0.16 -0.70 117.98 127.11 1ur6 s PHE 56 Ca 0.12 0.73 -0.01 0.00 0.12 0.00 0.00 56.93 57.89 1ur6 s PHE 56 Cb -0.16 -2.09 0.02 0.00 -0.57 0.00 0.00 43.02 40.21 1ur6 s PHE 56 CO 0.11 0.68 0.10 -0.35 -0.10 0.00 0.00 175.22 175.66 1ur6 n PRO 57 N 1.78 0.24 0.00 0.24 -0.05 -1.26 -4.79 135.00 131.16 1ur6 n PRO 57 Ca -0.16 -0.21 0.08 0.00 -0.05 0.00 0.00 63.50 63.16 1ur6 n PRO 57 Cb 0.54 -0.09 0.39 0.00 -0.05 0.00 0.00 33.50 34.29 1ur6 n PRO 57 CO 0.00 0.00 0.00 2.41 -0.05 0.00 0.00 175.50 177.86 1ur6 n THR 58 N -1.82 0.66 -2.52 0.52 -1.04 -1.26 -2.60 114.28 106.22 1ur6 n THR 58 Ca 0.01 0.16 -0.22 0.00 -2.04 0.00 0.00 64.05 61.97 1ur6 n THR 58 Cb 0.05 -0.89 0.01 0.00 -1.82 0.00 0.00 70.33 67.68 1ur6 n THR 58 CO 0.00 0.00 0.00 0.47 -0.64 0.00 0.00 175.07 174.90 1ur6 n ASP 59 N -1.36 3.81 -0.13 8.00 8.00 -1.26 -4.94 116.55 128.68 1ur6 n ASP 59 Ca 0.06 -3.43 -0.10 0.00 0.71 0.00 0.00 54.79 52.04 1ur6 n ASP 59 Cb 0.15 -0.47 -0.04 0.00 -0.02 0.00 0.00 41.12 40.73 1ur6 n ASP 59 CO 0.00 0.00 0.00 0.22 -0.39 0.00 0.00 177.20 177.03 1ur6 h TYR 60 N 2.68 -1.20 -0.17 1.24 3.20 -1.76 0.71 116.97 121.68 1ur6 h TYR 60 Ca 0.19 0.07 -0.09 0.00 3.14 0.00 0.00 58.73 62.03 1ur6 h TYR 60 Cb 1.02 0.58 -0.05 0.00 1.54 0.00 0.00 36.73 39.82 1ur6 h TYR 60 CO 0.73 -0.43 0.12 -0.35 -1.64 0.00 0.00 178.16 176.59 1ur6 n PRO 61 N -5.42 1.23 0.00 1.82 -0.04 -1.26 -3.63 135.00 127.70 1ur6 n PRO 61 Ca -0.00 -0.52 0.00 0.00 -0.04 0.00 0.00 63.50 62.94 1ur6 n PRO 61 Cb 0.35 -1.20 0.00 0.00 -0.04 0.00 0.00 33.50 32.61 1ur6 n PRO 61 CO 0.00 0.00 0.00 1.19 -0.04 0.00 0.00 175.50 176.65 1ur6 n PHE 62 N 0.44 0.00 -4.51 0.54 3.72 -0.40 -2.58 117.46 114.68 1ur6 n PHE 62 Ca 0.10 0.00 -0.31 0.00 -0.05 0.00 0.00 57.45 57.19 1ur6 n PHE 62 Cb 0.66 0.00 -0.11 0.00 -0.94 0.00 0.00 39.48 39.08 1ur6 n PHE 62 CO 0.00 0.00 0.00 0.15 -0.05 0.00 0.00 176.76 176.86 1ur6 s LYS 63 N -1.00 2.24 0.03 -1.08 -0.14 0.23 -4.54 119.74 115.49 1ur6 s LYS 63 Ca 0.00 -0.91 -0.31 0.00 -1.36 0.00 0.00 55.97 53.39 1ur6 s LYS 63 Cb 0.00 -2.31 -0.10 0.00 -1.68 0.00 0.00 37.83 33.74 1ur6 s LYS 63 CO 0.00 0.55 1.92 -2.30 -0.76 0.00 0.00 175.35 174.77 1ur6 n PRO 64 N 1.38 2.71 -2.02 -1.68 -0.02 -1.26 -4.61 135.00 129.49 1ur6 n PRO 64 Ca -0.15 0.99 -0.40 0.00 -2.02 0.00 0.00 63.50 61.91 1ur6 n PRO 64 Cb 0.52 -2.91 -0.01 0.00 -0.02 0.00 0.00 33.50 31.08 1ur6 n PRO 64 CO 0.00 0.00 0.00 -2.14 1.98 0.00 0.00 175.50 175.34 1ur6 s PRO 65 N 3.95 4.14 -0.60 0.52 0.02 -1.26 -4.90 135.00 136.87 1ur6 s PRO 65 Ca 0.88 2.27 -0.21 0.00 0.02 0.00 0.00 61.00 63.96 1ur6 s PRO 65 Cb -0.50 -2.92 0.08 0.00 0.02 0.00 0.00 34.50 31.18 1ur6 s PRO 65 CO 0.43 -0.39 0.81 0.15 -0.33 0.00 0.00 177.00 177.67 1ur6 s LYS 66 N -2.04 3.11 -0.12 5.54 3.01 0.12 -4.92 119.74 124.44 1ur6 s LYS 66 Ca 0.53 -0.96 -0.26 0.00 -1.01 0.00 0.00 55.97 54.27 1ur6 s LYS 66 Cb -0.41 -4.20 -0.02 0.00 -1.01 0.00 0.00 37.83 32.19 1ur6 s LYS 66 CO 0.53 -1.59 0.83 0.08 0.51 0.00 0.00 175.35 175.72 1ur6 s VAL 67 N 3.33 4.91 -0.25 3.17 1.01 -1.26 0.18 120.40 131.48 1ur6 s VAL 67 Ca 0.18 1.66 -0.02 0.00 0.00 0.00 0.00 61.98 63.80 1ur6 s VAL 67 Cb -0.19 -4.15 0.08 0.00 0.00 0.00 0.00 36.38 32.12 1ur6 s VAL 67 CO 0.10 0.09 0.06 0.00 0.00 0.00 0.00 175.10 175.35 1ur6 s ALA 68 N 1.73 1.32 0.29 5.51 0.00 -0.07 -3.90 121.76 126.64 1ur6 s ALA 68 Ca 0.40 -1.21 -0.30 0.00 0.00 0.00 0.00 51.96 50.85 1ur6 s ALA 68 Cb -0.17 -1.41 -0.12 0.00 0.00 0.00 0.00 23.12 21.42 1ur6 s ALA 68 CO 0.16 -1.42 1.62 -0.06 0.00 0.00 0.00 175.76 176.06 1ur6 s PHE 69 N 1.71 2.74 -0.16 0.00 0.40 0.30 -0.92 117.98 122.05 1ur6 s PHE 69 Ca 0.04 0.72 -0.17 0.00 -0.60 0.00 0.00 56.93 56.92 1ur6 s PHE 69 Cb -0.17 -4.10 -0.23 0.00 0.51 0.00 0.00 43.02 39.03 1ur6 s PHE 69 CO -0.17 -3.76 0.33 1.15 0.70 0.00 0.00 175.22 173.48 1ur6 h THR 70 N 3.41 0.88 -3.33 0.64 2.02 -1.32 -3.37 112.91 111.85 1ur6 h THR 70 Ca -0.47 -2.27 -0.60 0.00 0.77 0.00 0.00 66.41 63.85 1ur6 h THR 70 Cb 1.22 2.42 -0.09 0.00 -1.74 0.00 0.00 68.15 69.96 1ur6 h THR 70 CO 0.81 0.55 0.41 -0.89 0.37 0.00 0.00 175.52 176.77 1ur6 s THR 71 N -2.43 4.87 -0.55 3.16 2.01 -0.63 -4.97 115.64 117.09 1ur6 s THR 71 Ca -0.25 1.47 -0.27 0.00 0.31 0.00 0.00 61.69 62.96 1ur6 s THR 71 Cb 0.06 -4.08 -0.03 0.00 0.01 0.00 0.00 72.50 68.46 1ur6 s THR 71 CO 0.67 -0.05 1.96 -0.60 -0.69 0.00 0.00 174.62 175.91 1ur6 s ARG 72 N 2.77 2.62 -0.04 4.92 3.52 -1.26 -4.79 118.95 126.68 1ur6 s ARG 72 Ca 0.33 0.87 0.01 0.00 -0.13 0.00 0.00 55.73 56.81 1ur6 s ARG 72 Cb -0.15 -4.40 -0.03 0.00 -1.56 0.00 0.00 34.95 28.80 1ur6 s ARG 72 CO 0.08 -2.73 -0.04 -1.50 -0.81 0.00 0.00 175.30 170.30 1ur6 s ILE 73 N 9.40 3.92 -1.17 4.11 2.07 -1.26 -4.96 121.20 133.31 1ur6 s ILE 73 Ca 0.75 -0.51 -0.20 0.00 -1.41 0.00 0.00 60.65 59.27 1ur6 s ILE 73 Cb -0.15 -2.66 0.05 0.00 0.13 0.00 0.00 42.46 39.83 1ur6 s ILE 73 CO 0.23 0.52 1.65 -0.47 -1.91 0.00 0.00 174.94 174.96 1ur6 s TYR 74 N -0.92 2.60 -0.09 3.50 6.14 -1.26 -4.76 117.35 122.56 1ur6 s TYR 74 Ca 0.15 -1.12 0.01 0.00 0.64 0.00 0.00 57.07 56.75 1ur6 s TYR 74 Cb -0.11 -4.67 0.02 0.00 0.42 0.00 0.00 41.96 37.62 1ur6 s TYR 74 CO 0.05 -1.82 -0.10 -1.58 0.64 0.00 0.00 175.55 172.73 1ur6 s HIS 75 N 5.12 1.48 0.61 4.97 2.46 -1.26 -4.76 115.29 123.92 1ur6 s HIS 75 Ca 0.52 -0.63 0.26 0.00 0.47 0.00 0.00 55.06 55.68 1ur6 s HIS 75 Cb 0.02 -1.14 1.22 0.00 -0.13 0.00 0.00 32.58 32.55 1ur6 s HIS 75 CO 0.01 -0.38 1.66 -1.35 -2.47 0.00 0.00 174.74 172.21 1ur6 h PRO 76 N 7.45 0.00 -0.23 2.88 0.11 -1.92 0.39 132.00 140.69 1ur6 h PRO 76 Ca -0.31 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.80 1ur6 h PRO 76 Cb 1.16 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.27 1ur6 h PRO 76 CO 0.45 0.00 0.00 0.09 -0.21 0.00 0.00 178.00 178.33 1ur6 n ASN 77 N -3.33 3.12 -3.73 -2.05 4.13 -1.26 -3.83 115.26 108.31 1ur6 n ASN 77 Ca 0.10 -2.54 -0.30 0.00 1.68 0.00 0.00 54.58 53.53 1ur6 n ASN 77 Cb 0.89 -0.35 -0.15 0.00 -1.54 0.00 0.00 39.78 38.62 1ur6 n ASN 77 CO 0.00 0.00 0.00 -0.63 0.28 0.00 0.00 177.26 176.91 1ur6 s ILE 78 N -1.96 0.81 0.59 2.41 1.01 0.14 -4.29 121.20 119.91 1ur6 s ILE 78 Ca 0.29 -1.27 -0.19 0.00 0.00 0.00 0.00 60.65 59.48 1ur6 s ILE 78 Cb 0.21 -1.57 -0.04 0.00 0.01 0.00 0.00 42.46 41.08 1ur6 s ILE 78 CO 0.09 -0.61 1.18 0.20 0.00 0.00 0.00 174.94 175.81 1ur6 s ASN 79 N 1.66 5.30 0.57 3.58 0.02 0.04 -3.99 114.94 122.11 1ur6 s ASN 79 Ca 0.08 2.32 0.27 0.00 -1.02 0.00 0.00 52.86 54.52 1ur6 s ASN 79 Cb -0.17 -2.59 1.51 0.00 0.02 0.00 0.00 41.25 40.02 1ur6 s ASN 79 CO -0.24 -1.52 2.01 0.28 0.02 0.00 0.00 177.10 177.66 1ur6 h SER 80 N 0.91 0.00 0.76 -1.22 0.02 -1.89 0.25 113.55 112.37 1ur6 h SER 80 Ca -0.50 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.45 1ur6 h SER 80 Cb 1.29 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.83 1ur6 h SER 80 CO 0.55 0.00 -0.06 -0.46 -1.14 0.00 0.00 176.83 175.72 1ur6 n ASN 81 N -3.99 0.10 0.00 3.07 6.94 -1.26 -4.71 115.26 115.42 1ur6 n ASN 81 Ca 0.06 0.12 0.00 0.00 -0.02 0.00 0.00 54.58 54.74 1ur6 n ASN 81 Cb 0.51 -0.32 0.00 0.00 -2.36 0.00 0.00 39.78 37.61 1ur6 n ASN 81 CO 0.00 0.00 0.00 0.61 -1.03 0.00 0.00 177.26 176.84 1ur6 n GLY 82 N 1.42 0.88 3.60 4.83 0.00 0.87 -4.82 105.19 111.95 1ur6 n GLY 82 Ca 0.10 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.69 1ur6 n GLY 82 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1ur6 s SER 83 N -1.85 6.01 -0.16 1.61 0.01 -1.21 -0.53 113.70 117.58 1ur6 s SER 83 Ca 0.00 1.14 -0.02 0.00 1.31 0.00 0.00 55.95 58.38 1ur6 s SER 83 Cb 0.00 -2.53 0.05 0.00 0.21 0.00 0.00 66.02 63.75 1ur6 s SER 83 CO 0.00 -1.64 -0.01 -0.51 0.41 0.00 0.00 173.24 171.49 1ur6 s ILE 84 N 6.50 0.73 -0.14 1.44 1.10 -1.25 -0.78 121.20 128.79 1ur6 s ILE 84 Ca 0.74 -0.45 -0.02 0.00 -0.51 0.00 0.00 60.65 60.41 1ur6 s ILE 84 Cb -0.20 -1.03 -0.02 0.00 0.15 0.00 0.00 42.46 41.36 1ur6 s ILE 84 CO 0.33 0.02 -0.09 0.00 -2.11 0.00 0.00 174.94 173.08 1ur6 s LEU 86 N 0.36 4.47 0.16 0.00 2.01 -1.26 -4.99 118.68 119.43 1ur6 s LEU 86 Ca -0.08 1.16 -0.16 0.00 0.01 0.00 0.00 54.13 55.06 1ur6 s LEU 86 Cb -0.15 -2.84 0.04 0.00 0.01 0.00 0.00 46.19 43.25 1ur6 s LEU 86 CO 0.05 0.22 1.79 -0.78 1.01 0.00 0.00 176.35 178.63 1ur6 h ASP 87 N 5.01 0.32 0.72 2.29 3.58 -1.96 -1.44 116.42 124.95 1ur6 h ASP 87 Ca -0.48 0.01 0.00 0.00 0.42 0.00 0.00 57.03 56.98 1ur6 h ASP 87 Cb 1.21 -0.05 0.00 0.00 1.72 0.00 0.00 39.33 42.21 1ur6 h ASP 87 CO 0.66 0.23 0.00 2.30 -2.88 0.00 0.00 179.24 179.55 1ur6 n ILE 88 N -4.90 0.68 0.62 2.25 -5.35 -1.26 -2.15 119.36 109.25 1ur6 n ILE 88 Ca 0.01 0.15 0.11 0.00 -0.27 0.00 0.00 62.75 62.75 1ur6 n ILE 88 Cb 0.08 -0.85 0.14 0.00 -1.74 0.00 0.00 39.64 37.27 1ur6 n ILE 88 CO 0.00 0.00 0.00 0.18 -1.76 0.00 0.00 176.55 174.97 1ur6 n LEU 89 N -1.62 3.09 -4.78 7.28 4.32 -0.60 -4.63 117.00 120.07 1ur6 n LEU 89 Ca 0.04 -1.24 -0.39 0.00 -0.02 0.00 0.00 56.01 54.41 1ur6 n LEU 89 Cb 0.24 -0.11 -0.06 0.00 -1.62 0.00 0.00 43.42 41.87 1ur6 n LEU 89 CO 0.19 0.60 0.26 -0.60 -1.22 0.00 0.00 177.39 176.61 1ur6 s ARG 90 N -1.65 4.25 -0.93 3.23 3.52 -0.83 -4.17 118.95 122.37 1ur6 s ARG 90 Ca 0.31 0.68 -0.02 0.00 -0.13 0.00 0.00 55.73 56.57 1ur6 s ARG 90 Cb 0.20 -3.31 -0.03 0.00 -1.56 0.00 0.00 34.95 30.25 1ur6 s ARG 90 CO 0.29 0.45 0.80 0.43 -0.81 0.00 0.00 175.30 176.45 1ur6 n SER 91 N 2.46 -3.91 -0.28 -2.12 7.64 -1.26 -4.76 113.62 111.40 1ur6 n SER 91 Ca -0.08 -0.55 0.00 0.00 1.01 0.00 0.00 58.87 59.25 1ur6 n SER 91 Cb 0.51 -4.37 0.00 0.00 -1.01 0.00 0.00 64.21 59.34 1ur6 n SER 91 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1ur6 n GLN 92 N -3.27 0.00 -3.05 1.43 6.02 -1.26 -5.04 117.38 112.21 1ur6 n GLN 92 Ca -0.15 0.00 -0.01 0.00 -0.01 0.00 0.00 57.00 56.83 1ur6 n GLN 92 Cb 0.62 0.00 0.01 0.00 1.02 0.00 0.00 30.24 31.89 1ur6 n GLN 92 CO 0.00 0.00 0.00 -2.67 -1.01 0.00 0.00 177.06 173.38 1ur6 n TRP 93 N -0.55 -0.78 -2.76 1.08 4.27 -1.26 -4.47 117.44 112.96 1ur6 n TRP 93 Ca 0.00 -0.67 -0.42 0.00 -3.89 0.00 0.00 57.50 52.52 1ur6 n TRP 93 Cb 0.00 0.32 -0.03 0.00 -1.36 0.00 0.00 31.31 30.24 1ur6 n TRP 93 CO 0.00 0.00 0.00 -1.12 -2.29 0.00 0.00 177.69 174.28 1ur6 s SER 94 N -2.63 7.06 0.00 -0.67 0.01 -1.26 -4.98 113.70 111.23 1ur6 s SER 94 Ca 0.16 1.32 0.00 0.00 1.31 0.00 0.00 55.95 58.74 1ur6 s SER 94 Cb -0.01 -2.51 0.00 0.00 0.21 0.00 0.00 66.02 63.71 1ur6 s SER 94 CO 0.02 -0.51 0.00 -2.65 0.41 0.00 0.00 173.24 170.51 1ur6 n PRO 95 N 5.61 0.00 -3.50 12.44 -0.02 -1.26 -3.91 135.00 144.37 1ur6 n PRO 95 Ca 0.08 0.00 -0.42 0.00 -2.02 0.00 0.00 63.50 61.14 1ur6 n PRO 95 Cb 0.48 0.00 -0.10 0.00 -0.02 0.00 0.00 33.50 33.85 1ur6 n PRO 95 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1ur6 s ALA 96 N 0.00 3.43 -0.09 3.55 0.00 -1.06 -2.70 121.76 124.89 1ur6 s ALA 96 Ca 0.00 -1.71 0.02 0.00 0.00 0.00 0.00 51.96 50.27 1ur6 s ALA 96 Cb 0.00 -2.81 0.01 0.00 0.00 0.00 0.00 23.12 20.32 1ur6 s ALA 96 CO 0.00 -1.43 -0.14 -1.17 0.00 0.00 0.00 175.76 173.03 1ur6 s LEU 97 N 1.65 1.67 0.47 0.00 2.96 -1.25 -5.05 118.68 119.13 1ur6 s LEU 97 Ca 0.04 -0.36 -0.23 0.00 -0.22 0.00 0.00 54.13 53.35 1ur6 s LEU 97 Cb -0.19 -0.96 -0.08 0.00 0.50 0.00 0.00 46.19 45.45 1ur6 s LEU 97 CO 0.09 0.03 1.21 1.07 -1.32 0.00 0.00 176.35 177.43 1ur6 n THR 98 N 4.00 2.98 0.30 3.68 5.66 -1.26 -4.87 114.28 124.78 1ur6 n THR 98 Ca -0.20 -0.50 0.16 0.00 -3.05 0.00 0.00 64.05 60.46 1ur6 n THR 98 Cb 0.52 -1.48 0.93 0.00 -1.55 0.00 0.00 70.33 68.74 1ur6 n THR 98 CO 0.00 0.00 0.00 -0.29 -3.05 0.00 0.00 175.07 171.73 1ur6 h ILE 99 N 1.65 0.38 -0.59 1.09 6.09 -1.98 -2.34 117.51 121.81 1ur6 h ILE 99 Ca -0.48 -0.18 0.05 0.00 -1.37 0.00 0.00 64.86 62.88 1ur6 h ILE 99 Cb 1.31 1.13 -0.05 0.00 0.47 0.00 0.00 36.82 39.68 1ur6 h ILE 99 CO 0.58 0.03 0.32 0.28 -3.07 0.00 0.00 178.15 176.29 1ur6 h SER 100 N 0.00 0.47 -0.49 2.19 0.02 -1.97 0.17 113.55 113.93 1ur6 h SER 100 Ca -0.00 0.03 -0.10 0.00 -0.84 0.00 0.00 61.79 60.88 1ur6 h SER 100 Cb 0.12 -0.06 -0.02 0.00 0.14 0.00 0.00 62.40 62.58 1ur6 h SER 100 CO 0.00 0.31 -0.06 0.50 -1.14 0.00 0.00 176.83 176.45 1ur6 h LYS 101 N 0.60 0.94 -0.27 3.45 1.63 -1.78 0.11 116.57 121.26 1ur6 h LYS 101 Ca 0.26 -0.31 -0.03 0.00 -0.85 0.00 0.00 60.65 59.72 1ur6 h LYS 101 Cb 0.15 -0.08 -0.01 0.00 -0.60 0.00 0.00 32.23 31.68 1ur6 h LYS 101 CO -0.16 0.97 0.07 0.28 -3.45 0.00 0.00 179.45 177.15 1ur6 h VAL 102 N 0.86 1.21 -0.51 2.00 2.07 -1.37 -1.87 116.25 118.65 1ur6 h VAL 102 Ca 0.15 -0.70 -0.10 0.00 0.82 0.00 0.00 66.70 66.87 1ur6 h VAL 102 Cb 0.58 1.16 -0.02 0.00 -1.52 0.00 0.00 31.29 31.50 1ur6 h VAL 102 CO 0.04 0.23 -0.09 -0.07 0.02 0.00 0.00 177.57 177.69 1ur6 h LEU 103 N 0.26 0.96 -1.87 2.57 3.38 -0.53 -2.68 115.31 117.41 1ur6 h LEU 103 Ca 0.08 -0.35 -0.02 0.00 0.09 0.00 0.00 57.88 57.69 1ur6 h LEU 103 Cb 0.28 -0.26 -0.00 0.00 0.09 0.00 0.00 40.66 40.77 1ur6 h LEU 103 CO 0.00 1.08 -0.09 -0.07 0.09 0.00 0.00 178.44 179.45 1ur6 h LEU 104 N 0.82 0.00 -1.18 1.67 3.38 -0.66 -1.04 115.31 118.30 1ur6 h LEU 104 Ca 0.13 0.00 -0.06 0.00 0.09 0.00 0.00 57.88 58.04 1ur6 h LEU 104 Cb 0.65 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.38 1ur6 h LEU 104 CO 0.04 0.09 -0.09 0.28 0.09 0.00 0.00 178.44 178.86 1ur6 h SER 105 N 0.00 0.44 0.15 -0.43 0.02 -0.98 -0.87 113.55 111.88 1ur6 h SER 105 Ca -0.00 -0.10 -0.16 0.00 -0.84 0.00 0.00 61.79 60.69 1ur6 h SER 105 Cb 0.18 -0.12 -0.01 0.00 0.14 0.00 0.00 62.40 62.59 1ur6 h SER 105 CO 0.01 0.57 -0.58 0.40 -1.14 0.00 0.00 176.83 176.09 1ur6 h ILE 106 N 0.43 1.34 -0.47 3.27 2.04 -1.17 -2.08 117.51 120.88 1ur6 h ILE 106 Ca 0.09 -1.88 -0.04 0.00 1.00 0.00 0.00 64.86 64.03 1ur6 h ILE 106 Cb 0.43 1.87 -0.02 0.00 -0.74 0.00 0.00 36.82 38.36 1ur6 h ILE 106 CO 0.02 0.57 0.13 0.00 0.00 0.00 0.00 178.15 178.87 1ur6 h SER 108 N 0.63 0.00 0.93 0.00 0.02 -1.06 -1.08 113.55 112.99 1ur6 h SER 108 Ca 0.15 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.10 1ur6 h SER 108 Cb 0.30 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.84 1ur6 h SER 108 CO -0.00 0.20 -0.22 -0.11 -1.14 0.00 0.00 176.83 175.55 1ur6 n LEU 109 N -3.75 0.38 0.11 5.07 7.94 -0.79 -3.42 117.00 122.53 1ur6 n LEU 109 Ca -0.02 0.34 -0.17 0.00 -1.11 0.00 0.00 56.01 55.05 1ur6 n LEU 109 Cb 0.31 -0.36 -0.14 0.00 0.53 0.00 0.00 43.42 43.76 1ur6 n LEU 109 CO 0.33 -0.01 -0.09 0.25 -1.11 0.00 0.00 177.39 176.76 1ur6 h LEU 110 N 0.00 0.48 -8.24 -1.96 5.85 0.05 -3.30 115.31 108.17 1ur6 h LEU 110 Ca 0.00 -0.52 -0.58 0.00 0.84 0.00 0.00 57.88 57.62 1ur6 h LEU 110 Cb 0.58 -0.15 -0.10 0.00 0.37 0.00 0.00 40.66 41.35 1ur6 h LEU 110 CO 0.00 1.41 1.07 0.00 -0.34 0.00 0.00 178.44 180.58 1ur6 n ASP 112 N 8.74 -4.98 -3.39 0.00 2.03 -1.26 -4.98 116.55 112.71 1ur6 n ASP 112 Ca 0.11 1.29 -0.29 0.00 0.52 0.00 0.00 54.79 56.43 1ur6 n ASP 112 Cb 0.49 -4.97 0.28 0.00 -0.72 0.00 0.00 41.12 36.20 1ur6 n ASP 112 CO 0.00 0.00 0.00 -2.65 -1.92 0.00 0.00 177.20 172.63 1ur6 n PRO 113 N 0.98 -4.47 -4.05 -0.67 -0.02 -1.24 -4.87 135.00 120.66 1ur6 n PRO 113 Ca -0.14 -1.32 -0.35 0.00 -2.02 0.00 0.00 63.50 59.66 1ur6 n PRO 113 Cb 0.22 -1.91 -0.09 0.00 -0.02 0.00 0.00 33.50 31.71 1ur6 n PRO 113 CO 0.00 0.00 0.00 1.21 1.98 0.00 0.00 175.50 178.69 1ur6 s ASN 114 N -2.92 5.77 0.20 2.55 3.84 -1.26 -4.99 114.94 118.14 1ur6 s ASN 114 Ca 0.65 0.21 0.20 0.00 0.21 0.00 0.00 52.86 54.13 1ur6 s ASN 114 Cb -0.13 -1.88 0.89 0.00 -0.55 0.00 0.00 41.25 39.58 1ur6 s ASN 114 CO 0.56 0.29 1.62 -2.65 -2.79 0.00 0.00 177.10 174.13 1ur6 n PRO 115 N 2.77 0.14 -2.22 0.43 -0.02 -1.26 -4.66 135.00 130.17 1ur6 n PRO 115 Ca -0.18 0.43 -0.43 0.00 -2.02 0.00 0.00 63.50 61.30 1ur6 n PRO 115 Cb 0.53 -1.79 -0.02 0.00 -0.02 0.00 0.00 33.50 32.19 1ur6 n PRO 115 CO 0.00 0.00 0.00 0.34 1.98 0.00 0.00 175.50 177.82 1ur6 s ASP 116 N -3.91 6.22 0.37 2.55 2.15 -1.26 -4.73 116.67 118.05 1ur6 s ASP 116 Ca 0.04 1.07 -0.26 0.00 0.43 0.00 0.00 52.55 53.82 1ur6 s ASP 116 Cb 0.08 -2.53 -0.09 0.00 -0.30 0.00 0.00 42.92 40.08 1ur6 s ASP 116 CO 0.32 -1.49 1.11 1.51 -0.17 0.00 0.00 175.17 176.46 1ur6 s ASP 117 N 4.58 6.80 0.00 -0.34 -4.77 -1.26 -4.89 116.67 116.79 1ur6 s ASP 117 Ca 0.68 2.23 0.00 0.00 -3.30 0.00 0.00 52.55 52.16 1ur6 s ASP 117 Cb -0.18 -2.61 0.00 0.00 -1.09 0.00 0.00 42.92 39.05 1ur6 s ASP 117 CO 0.32 -0.47 0.00 -0.81 0.70 0.00 0.00 175.17 174.91 1ur6 n PRO 118 N 0.33 0.00 0.24 2.11 -0.04 -1.26 -4.94 135.00 131.44 1ur6 n PRO 118 Ca 0.03 0.00 -0.12 0.00 -0.04 0.00 0.00 63.50 63.37 1ur6 n PRO 118 Cb 0.47 0.00 -0.07 0.00 -0.04 0.00 0.00 33.50 33.86 1ur6 n PRO 118 CO 0.00 0.00 0.00 1.25 -0.04 0.00 0.00 175.50 176.71 1ur6 h LEU 119 N 0.00 -0.55 -8.38 1.53 5.85 -1.97 -3.41 115.31 108.39 1ur6 h LEU 119 Ca 0.00 -0.06 -0.68 0.00 0.84 0.00 0.00 57.88 57.98 1ur6 h LEU 119 Cb 0.00 0.14 -0.26 0.00 0.37 0.00 0.00 40.66 40.91 1ur6 h LEU 119 CO 0.00 -0.14 -0.63 -0.69 -0.34 0.00 0.00 178.44 176.64 1ur6 s VAL 120 N -4.21 3.93 0.28 1.05 1.01 -1.26 -4.99 120.40 116.20 1ur6 s VAL 120 Ca -0.12 -0.71 0.27 0.00 0.00 0.00 0.00 61.98 61.42 1ur6 s VAL 120 Cb 0.01 -3.03 0.28 0.00 0.00 0.00 0.00 36.38 33.65 1ur6 s VAL 120 CO 0.41 0.08 1.97 1.55 0.00 0.00 0.00 175.10 179.11 1ur6 h PRO 121 N 8.23 0.00 -0.96 2.72 0.13 -1.92 -3.36 132.00 136.84 1ur6 h PRO 121 Ca -0.31 0.00 0.13 0.00 -0.87 0.00 0.00 66.00 64.95 1ur6 h PRO 121 Cb 1.12 0.00 -0.14 0.00 0.13 0.00 0.00 31.00 32.11 1ur6 h PRO 121 CO 0.60 0.15 -0.43 -0.85 -0.23 0.00 0.00 178.00 177.24 1ur6 n GLU 122 N -3.45 -0.29 0.22 0.86 0.28 -1.26 0.47 120.64 117.47 1ur6 n GLU 122 Ca -0.01 1.46 0.06 0.00 -0.16 0.00 0.00 57.16 58.51 1ur6 n GLU 122 Cb 0.32 -2.17 0.50 0.00 1.43 0.00 0.00 31.44 31.52 1ur6 n GLU 122 CO 0.00 0.00 0.00 -0.84 -0.16 0.00 0.00 177.13 176.13 1ur6 h ILE 123 N 0.00 1.09 0.05 3.84 3.07 -1.86 -1.65 117.51 122.04 1ur6 h ILE 123 Ca 0.28 -0.76 -0.28 0.00 1.55 0.00 0.00 64.86 65.65 1ur6 h ILE 123 Cb 0.52 1.42 -0.03 0.00 -0.27 0.00 0.00 36.82 38.45 1ur6 h ILE 123 CO -0.93 0.21 -1.49 0.00 -1.05 0.00 0.00 178.15 174.89 1ur6 h ALA 124 N 1.78 0.48 -0.40 0.16 0.00 -0.80 -3.23 119.26 117.26 1ur6 h ALA 124 Ca -0.00 -1.20 -0.07 0.00 0.00 0.00 0.00 54.91 53.64 1ur6 h ALA 124 Cb 0.40 0.27 -0.01 0.00 0.00 0.00 0.00 17.79 18.44 1ur6 h ALA 124 CO 0.03 1.33 -0.03 0.00 0.00 0.00 0.00 179.25 180.58 1ur6 h ARG 125 N 0.03 0.73 -0.52 0.00 2.47 0.37 0.17 114.38 117.63 1ur6 h ARG 125 Ca -0.21 -0.25 -0.06 0.00 -1.26 0.00 0.00 59.98 58.20 1ur6 h ARG 125 Cb 1.96 -0.06 -0.02 0.00 -1.65 0.00 0.00 29.97 30.19 1ur6 h ARG 125 CO 0.12 0.83 0.08 -0.84 0.56 0.00 0.00 179.97 180.73 1ur6 h ILE 126 N 0.55 1.23 -0.29 2.04 3.07 -1.44 -0.22 117.51 122.44 1ur6 h ILE 126 Ca 0.11 -0.88 -0.14 0.00 1.55 0.00 0.00 64.86 65.50 1ur6 h ILE 126 Cb 0.52 0.75 -0.00 0.00 -0.27 0.00 0.00 36.82 37.82 1ur6 h ILE 126 CO 0.03 0.32 -0.35 0.22 -1.05 0.00 0.00 178.15 177.32 1ur6 h TYR 127 N 0.78 0.91 -0.26 0.16 3.20 -1.53 -0.63 116.97 119.60 1ur6 h TYR 127 Ca 0.16 -0.29 -0.07 0.00 3.14 0.00 0.00 58.73 61.67 1ur6 h TYR 127 Cb 0.35 -0.19 -0.01 0.00 1.54 0.00 0.00 36.73 38.42 1ur6 h TYR 127 CO 0.02 1.06 -0.15 -0.22 -1.64 0.00 0.00 178.16 177.23 1ur6 h LYS 128 N 0.50 0.45 0.00 1.82 1.63 -0.66 -3.26 116.57 117.05 1ur6 h LYS 128 Ca 0.04 -0.13 -0.00 0.00 -0.85 0.00 0.00 60.65 59.71 1ur6 h LYS 128 Cb 0.93 -0.05 0.00 0.00 -0.60 0.00 0.00 32.23 32.52 1ur6 h LYS 128 CO 0.08 0.59 -0.00 1.79 -3.45 0.00 0.00 179.45 178.46 1ur6 h THR 129 N 0.41 1.47 -2.90 1.00 1.35 -0.95 -3.47 112.91 109.82 1ur6 h THR 129 Ca 0.07 -2.10 -0.16 0.00 -0.55 0.00 0.00 66.41 63.67 1ur6 h THR 129 Cb 0.51 2.78 -0.28 0.00 -1.73 0.00 0.00 68.15 69.42 1ur6 h THR 129 CO 0.03 0.50 -0.41 -0.62 -0.25 0.00 0.00 175.52 174.77 1ur6 s ASP 130 N -6.10 -0.35 -0.00 5.36 2.15 -0.25 -5.06 116.67 112.42 1ur6 s ASP 130 Ca -0.16 0.65 -0.25 0.00 0.43 0.00 0.00 52.55 53.23 1ur6 s ASP 130 Cb -0.02 0.55 -0.19 0.00 -0.30 0.00 0.00 42.92 42.96 1ur6 s ASP 130 CO 0.56 -0.17 1.33 0.03 -0.17 0.00 0.00 175.17 176.76 1ur6 h ARG 131 N 6.99 0.05 -0.82 4.34 2.47 -1.78 -3.21 114.38 122.42 1ur6 h ARG 131 Ca -0.38 -0.02 0.07 0.00 -1.26 0.00 0.00 59.98 58.39 1ur6 h ARG 131 Cb 1.17 -0.00 -0.05 0.00 -1.65 0.00 0.00 29.97 29.43 1ur6 h ARG 131 CO 0.34 0.47 0.54 0.93 0.56 0.00 0.00 179.97 182.81 1ur6 h GLU 132 N -0.36 0.85 -0.92 0.04 4.39 -1.94 0.36 114.58 117.00 1ur6 h GLU 132 Ca 0.01 -0.05 0.09 0.00 0.34 0.00 0.00 59.36 59.74 1ur6 h GLU 132 Cb 0.46 -0.19 -0.07 0.00 -0.10 0.00 0.00 28.75 28.85 1ur6 h GLU 132 CO 0.00 0.56 0.59 -0.22 -1.16 0.00 0.00 179.01 178.79 1ur6 h LYS 133 N 0.88 0.92 0.00 2.33 3.64 -1.87 -1.39 116.57 121.08 1ur6 h LYS 133 Ca 0.36 -0.06 -0.28 0.00 -1.27 0.00 0.00 60.65 59.40 1ur6 h LYS 133 Cb 0.26 -0.21 -0.05 0.00 -0.41 0.00 0.00 32.23 31.82 1ur6 h LYS 133 CO -0.13 0.61 -1.80 2.48 -2.27 0.00 0.00 179.45 178.34 1ur6 n TYR 134 N -4.53 0.79 -0.13 1.91 0.18 -0.58 -4.11 117.16 110.69 1ur6 n TYR 134 Ca 0.15 0.28 -0.08 0.00 1.88 0.00 0.00 57.90 60.13 1ur6 n TYR 134 Cb 0.28 -1.12 0.00 0.00 -0.38 0.00 0.00 39.34 38.12 1ur6 n TYR 134 CO 0.00 0.00 0.00 -0.91 -2.08 0.00 0.00 176.86 173.87 1ur6 h ASN 135 N 0.00 0.46 -0.73 9.48 2.35 0.20 0.19 115.58 127.52 1ur6 h ASN 135 Ca -0.31 -0.01 -0.03 0.00 -0.55 0.00 0.00 56.30 55.40 1ur6 h ASN 135 Cb 1.97 -0.11 -0.03 0.00 0.05 0.00 0.00 38.32 40.20 1ur6 h ASN 135 CO 0.06 0.33 0.34 0.08 -1.65 0.00 0.00 177.43 176.60 1ur6 h ARG 136 N 0.54 1.06 0.06 0.81 0.11 -1.45 -2.72 114.38 112.78 1ur6 h ARG 136 Ca 0.15 -0.16 -0.24 0.00 0.10 0.00 0.00 59.98 59.83 1ur6 h ARG 136 Cb -0.06 -0.19 -0.02 0.00 1.11 0.00 0.00 29.97 30.82 1ur6 h ARG 136 CO -0.04 0.84 -1.11 0.97 0.10 0.00 0.00 179.97 180.73 1ur6 h ILE 137 N 1.03 1.62 0.20 0.08 6.09 -1.66 -3.11 117.51 121.76 1ur6 h ILE 137 Ca 0.25 -3.27 -0.01 0.00 -1.37 0.00 0.00 64.86 60.46 1ur6 h ILE 137 Cb 0.13 2.89 -0.00 0.00 0.47 0.00 0.00 36.82 40.31 1ur6 h ILE 137 CO -0.03 0.94 -0.11 0.00 -3.07 0.00 0.00 178.15 175.88 1ur6 h ALA 138 N 0.82 -0.29 0.00 0.18 0.00 -0.48 0.31 119.26 119.80 1ur6 h ALA 138 Ca -0.07 -0.06 -0.06 0.00 0.00 0.00 0.00 54.91 54.72 1ur6 h ALA 138 Cb 1.86 0.13 -0.01 0.00 0.00 0.00 0.00 17.79 19.77 1ur6 h ALA 138 CO 0.16 -0.67 -0.30 0.07 0.00 0.00 0.00 179.25 178.51 1ur6 h ARG 139 N -0.30 0.00 -0.00 0.00 0.11 -1.43 -1.28 114.38 111.48 1ur6 h ARG 139 Ca -0.02 0.00 -0.10 0.00 0.10 0.00 0.00 59.98 59.96 1ur6 h ARG 139 Cb 0.24 0.00 0.01 0.00 1.11 0.00 0.00 29.97 31.33 1ur6 h ARG 139 CO 0.03 0.30 -0.38 1.49 0.10 0.00 0.00 179.97 181.52 1ur6 h GLU 140 N 0.00 0.26 -0.43 0.08 4.57 -1.38 -3.03 114.58 114.64 1ur6 h GLU 140 Ca -0.00 -0.28 -0.03 0.00 -1.18 0.00 0.00 59.36 57.87 1ur6 h GLU 140 Cb 0.66 0.08 -0.02 0.00 -0.16 0.00 0.00 28.75 29.31 1ur6 h GLU 140 CO 0.04 0.99 0.17 2.35 -1.18 0.00 0.00 179.01 181.38 1ur6 h TRP 141 N -0.36 0.66 0.00 0.92 2.91 -0.26 -1.04 115.95 118.78 1ur6 h TRP 141 Ca -0.05 -0.05 -0.02 0.00 1.13 0.00 0.00 58.89 59.90 1ur6 h TRP 141 Cb 1.12 -0.20 -0.00 0.00 -0.51 0.00 0.00 29.16 29.57 1ur6 h TRP 141 CO 0.17 0.58 -0.10 1.79 -1.03 0.00 0.00 178.44 179.84 1ur6 h THR 142 N 0.55 0.89 0.14 2.65 1.35 -1.34 -0.36 112.91 116.79 1ur6 h THR 142 Ca 0.14 -0.38 -0.20 0.00 -0.55 0.00 0.00 66.41 65.42 1ur6 h THR 142 Cb 0.20 1.22 0.02 0.00 -1.73 0.00 0.00 68.15 67.86 1ur6 h THR 142 CO -0.01 0.10 -0.87 -0.61 -0.25 0.00 0.00 175.52 173.88 1ur6 h GLN 143 N 0.00 0.35 0.00 4.72 4.15 -1.31 -2.83 115.11 120.18 1ur6 h GLN 143 Ca -0.00 -0.56 -0.06 0.00 0.77 0.00 0.00 58.65 58.81 1ur6 h GLN 143 Cb 0.21 0.20 -0.01 0.00 0.21 0.00 0.00 27.48 28.09 1ur6 h GLN 143 CO 0.01 1.26 -0.26 0.87 -1.93 0.00 0.00 178.83 178.78 1ur6 h LYS 144 N -0.27 0.00 -0.56 1.69 1.79 -0.83 -2.19 116.57 116.21 1ur6 h LYS 144 Ca -0.15 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.32 1ur6 h LYS 144 Cb 1.67 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 32.32 1ur6 h LYS 144 CO 0.16 0.26 0.00 0.66 -1.08 0.00 0.00 179.45 179.46 1ur6 n TYR 145 N -3.75 0.74 -3.05 -1.35 4.02 -0.18 -4.77 117.16 108.82 1ur6 n TYR 145 Ca -0.01 -0.37 -0.45 0.00 -0.01 0.00 0.00 57.90 57.06 1ur6 n TYR 145 Cb 0.37 0.00 -0.03 0.00 -0.02 0.00 0.00 39.34 39.66 1ur6 n TYR 145 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 176.86 175.85 1ur6 s ALA 146 N -1.26 3.58 -2.37 -0.72 0.00 -0.82 -4.81 121.76 115.36 1ur6 s ALA 146 Ca 0.41 -2.88 0.19 0.00 0.00 0.00 0.00 51.96 49.69 1ur6 s ALA 146 Cb 0.22 -3.86 0.15 0.00 0.00 0.00 0.00 23.12 19.63 1ur6 s ALA 146 CO 0.29 -2.73 1.10 -1.33 0.00 0.00 0.00 175.76 173.09