#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 2.42 -0.16 -5.12 0.00 -1.26 -4.57 120.51 111.82 1ur6 n ALA 2 Ca 0.00 -0.66 -0.01 0.00 0.00 0.00 0.00 53.44 52.77 1ur6 n ALA 2 Cb 0.00 -0.30 0.23 0.00 0.00 0.00 0.00 19.45 19.38 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 1.69 0.79 -1.40 0.00 5.85 -2.01 -1.48 115.31 118.75 1ur6 h LEU 3 Ca 0.00 -0.07 0.02 0.00 0.84 0.00 0.00 57.88 58.66 1ur6 h LEU 3 Cb 0.42 -0.20 -0.03 0.00 0.37 0.00 0.00 40.66 41.21 1ur6 h LEU 3 CO 0.00 0.67 0.41 0.11 -0.34 0.00 0.00 178.44 179.29 1ur6 h LYS 4 N 0.88 0.78 -0.17 1.25 1.57 -2.00 -0.70 116.57 118.19 1ur6 h LYS 4 Ca 0.22 -0.05 -0.09 0.00 -1.87 0.00 0.00 60.65 58.86 1ur6 h LYS 4 Cb 0.08 -0.18 -0.00 0.00 0.08 0.00 0.00 32.23 32.21 1ur6 h LYS 4 CO -0.03 0.52 -0.24 -0.09 -0.57 0.00 0.00 179.45 179.04 1ur6 h ARG 5 N 0.80 0.46 -0.27 3.15 1.12 -1.61 -1.25 114.38 116.79 1ur6 h ARG 5 Ca 0.24 -0.27 0.02 0.00 -1.11 0.00 0.00 59.98 58.86 1ur6 h ARG 5 Cb -0.03 0.02 -0.03 0.00 -0.01 0.00 0.00 29.97 29.93 1ur6 h ARG 5 CO -0.06 0.86 0.12 0.82 -3.11 0.00 0.00 179.97 178.60 1ur6 h ILE 6 N 0.11 0.96 -0.23 1.20 2.04 -0.77 0.53 117.51 121.35 1ur6 h ILE 6 Ca 0.02 -0.09 -0.09 0.00 1.00 0.00 0.00 64.86 65.70 1ur6 h ILE 6 Cb 0.80 0.69 -0.01 0.00 -0.74 0.00 0.00 36.82 37.56 1ur6 h ILE 6 CO 0.06 0.05 -0.24 0.45 0.00 0.00 0.00 178.15 178.46 1ur6 h HIS 7 N 0.25 0.48 -0.27 1.37 3.86 -1.17 -1.05 115.15 118.61 1ur6 h HIS 7 Ca 0.12 -0.10 -0.04 0.00 -1.16 0.00 0.00 60.37 59.19 1ur6 h HIS 7 Cb 0.06 -0.12 -0.01 0.00 1.06 0.00 0.00 27.41 28.40 1ur6 h HIS 7 CO -0.11 0.64 -0.00 -0.22 0.86 0.00 0.00 177.93 179.10 1ur6 h LYS 8 N 0.38 0.49 -0.13 2.45 3.64 -0.53 -2.27 116.57 120.60 1ur6 h LYS 8 Ca 0.06 -0.16 -0.15 0.00 -1.27 0.00 0.00 60.65 59.14 1ur6 h LYS 8 Cb 0.63 -0.04 -0.01 0.00 -0.41 0.00 0.00 32.23 32.40 1ur6 h LYS 8 CO 0.05 0.65 -0.55 0.93 -2.27 0.00 0.00 179.45 178.25 1ur6 h GLU 9 N 0.27 0.39 -0.23 1.90 5.08 -0.77 -0.40 114.58 120.81 1ur6 h GLU 9 Ca 0.08 -0.24 -0.00 0.00 -1.00 0.00 0.00 59.36 58.19 1ur6 h GLU 9 Cb 0.43 0.03 -0.01 0.00 0.50 0.00 0.00 28.75 29.69 1ur6 h GLU 9 CO 0.01 0.83 0.13 1.25 -1.00 0.00 0.00 179.01 180.24 1ur6 h LEU 10 N 0.30 0.28 -0.38 1.33 5.85 -1.10 -0.72 115.31 120.87 1ur6 h LEU 10 Ca 0.01 -0.07 -0.12 0.00 0.84 0.00 0.00 57.88 58.53 1ur6 h LEU 10 Cb 1.05 -0.07 -0.01 0.00 0.37 0.00 0.00 40.66 42.00 1ur6 h LEU 10 CO 0.09 0.27 -0.24 -1.13 -0.34 0.00 0.00 178.44 177.09 1ur6 h ASN 11 N 0.27 0.88 -0.52 1.25 -0.73 -1.36 -2.76 115.58 112.60 1ur6 h ASN 11 Ca 0.08 -0.42 0.07 0.00 1.87 0.00 0.00 56.30 57.90 1ur6 h ASN 11 Cb 0.05 -0.24 -0.06 0.00 0.27 0.00 0.00 38.32 38.33 1ur6 h ASN 11 CO -0.01 1.11 0.20 -0.78 -0.37 0.00 0.00 177.43 177.58 1ur6 h ASP 12 N 0.65 0.21 0.05 1.15 1.82 -0.80 0.11 116.42 119.62 1ur6 h ASP 12 Ca 0.08 0.06 0.00 0.00 -0.39 0.00 0.00 57.03 56.78 1ur6 h ASP 12 Cb 0.81 0.04 0.00 0.00 0.68 0.00 0.00 39.33 40.85 1ur6 h ASP 12 CO 0.07 0.15 0.00 0.18 -1.61 0.00 0.00 179.24 178.03 1ur6 n LEU 13 N -4.99 0.00 -0.11 2.28 4.32 -0.30 -1.17 117.00 117.04 1ur6 n LEU 13 Ca 0.06 0.03 -0.19 0.00 -0.02 0.00 0.00 56.01 55.88 1ur6 n LEU 13 Cb 0.21 -0.03 -0.07 0.00 -1.62 0.00 0.00 43.42 41.91 1ur6 n LEU 13 CO 0.25 -0.00 -0.94 0.00 -1.22 0.00 0.00 177.39 175.47 1ur6 n ALA 14 N -1.03 0.95 0.08 -1.18 0.00 0.22 -1.81 120.51 117.74 1ur6 n ALA 14 Ca 0.23 -0.84 -0.04 0.00 0.00 0.00 0.00 53.44 52.78 1ur6 n ALA 14 Cb 0.12 -0.01 -0.08 0.00 0.00 0.00 0.00 19.45 19.48 1ur6 n ALA 14 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 177.50 177.57 1ur6 h ARG 15 N -1.00 0.00 -2.20 0.00 0.11 -1.17 -3.38 114.38 106.74 1ur6 h ARG 15 Ca -0.35 0.00 -0.58 0.00 0.10 0.00 0.00 59.98 59.15 1ur6 h ARG 15 Cb 1.25 0.00 -0.40 0.00 1.11 0.00 0.00 29.97 31.93 1ur6 h ARG 15 CO -0.21 0.86 -0.87 -0.25 0.10 0.00 0.00 179.97 179.60 1ur6 n ASP 16 N -3.33 1.59 -4.64 0.08 8.00 -0.31 -5.09 116.55 112.85 1ur6 n ASP 16 Ca 0.00 -2.96 -0.43 0.00 0.71 0.00 0.00 54.79 52.12 1ur6 n ASP 16 Cb 0.88 -0.65 -0.03 0.00 -0.02 0.00 0.00 41.12 41.30 1ur6 n ASP 16 CO 0.00 0.00 0.00 -2.84 -0.39 0.00 0.00 177.20 173.97 1ur6 s PRO 17 N -1.52 3.94 1.36 -0.24 0.02 -1.24 -4.28 135.00 133.05 1ur6 s PRO 17 Ca 0.36 1.80 -0.21 0.00 0.02 0.00 0.00 61.00 62.96 1ur6 s PRO 17 Cb 0.13 -3.99 0.34 0.00 0.02 0.00 0.00 34.50 31.00 1ur6 s PRO 17 CO -0.09 -1.11 0.97 -1.25 -0.33 0.00 0.00 177.00 175.19 1ur6 s PRO 18 N 4.38 -2.43 -0.21 5.54 0.04 -1.06 -4.81 135.00 136.46 1ur6 s PRO 18 Ca 0.70 0.16 -0.33 0.00 0.04 0.00 0.00 61.00 61.57 1ur6 s PRO 18 Cb -0.27 -1.43 -0.10 0.00 0.04 0.00 0.00 34.50 32.74 1ur6 s PRO 18 CO 0.28 -4.55 2.06 0.00 0.04 0.00 0.00 177.00 174.83 1ur6 n ALA 19 N -5.40 1.14 -1.20 8.56 0.00 -1.26 -1.32 120.51 121.02 1ur6 n ALA 19 Ca 0.12 0.05 -0.07 0.00 0.00 0.00 0.00 53.44 53.53 1ur6 n ALA 19 Cb 0.59 -2.61 -0.03 0.00 0.00 0.00 0.00 19.45 17.40 1ur6 n ALA 19 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.50 178.54 1ur6 n GLN 20 N 7.65 -1.42 -3.89 0.00 6.02 -1.26 -4.82 117.38 119.66 1ur6 n GLN 20 Ca 0.30 0.69 -0.30 0.00 -0.01 0.00 0.00 57.00 57.68 1ur6 n GLN 20 Cb 0.31 -4.89 -0.15 0.00 1.02 0.00 0.00 30.24 26.52 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 1.05 4.03 0.18 0.00 0.01 -1.26 -2.55 113.70 115.17 1ur6 s SER 22 Ca 0.11 -0.33 0.03 0.00 1.31 0.00 0.00 55.95 57.07 1ur6 s SER 22 Cb -0.19 -1.62 -0.01 0.00 0.21 0.00 0.00 66.02 64.40 1ur6 s SER 22 CO -0.13 0.15 0.11 0.00 0.41 0.00 0.00 173.24 173.78 1ur6 n ALA 23 N 3.65 0.33 0.00 1.44 0.00 -0.75 -3.58 120.51 121.60 1ur6 n ALA 23 Ca -0.18 -1.00 0.00 0.00 0.00 0.00 0.00 53.44 52.26 1ur6 n ALA 23 Cb 0.52 0.75 0.00 0.00 0.00 0.00 0.00 19.45 20.72 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 0.15 -0.02 3.75 0.00 0.00 -1.26 -3.95 105.19 103.86 1ur6 n GLY 24 Ca 0.01 0.08 -0.41 0.00 0.00 0.00 0.00 46.02 45.71 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 4.57 0.13 1.61 0.04 -1.26 -4.94 135.00 135.16 1ur6 s PRO 25 Ca 0.00 1.81 0.06 0.00 0.04 0.00 0.00 61.00 62.90 1ur6 s PRO 25 Cb 0.00 -3.23 -0.04 0.00 0.04 0.00 0.00 34.50 31.27 1ur6 s PRO 25 CO 0.00 0.07 0.03 0.14 0.04 0.00 0.00 177.00 177.28 1ur6 s VAL 26 N -0.54 4.01 0.00 -0.36 -7.23 -1.26 -3.99 120.40 111.03 1ur6 s VAL 26 Ca 0.49 -1.16 0.00 0.00 -1.81 0.00 0.00 61.98 59.50 1ur6 s VAL 26 Cb -0.32 -2.98 0.00 0.00 0.56 0.00 0.00 36.38 33.65 1ur6 s VAL 26 CO 0.38 -0.01 0.00 0.61 -0.31 0.00 0.00 175.10 175.78 1ur6 n GLY 27 N 0.15 -0.79 0.23 2.32 0.00 0.96 -4.94 105.19 103.11 1ur6 n GLY 27 Ca -0.10 -1.59 -0.04 0.00 0.00 0.00 0.00 46.02 44.29 1ur6 n GLY 27 CO 0.00 0.00 0.00 1.29 0.00 0.00 0.00 173.32 174.61 1ur6 h ASP 28 N 0.00 0.49 -3.48 1.61 2.03 -2.01 -3.42 116.42 111.64 1ur6 h ASP 28 Ca 0.00 0.02 -0.53 0.00 -0.73 0.00 0.00 57.03 55.78 1ur6 h ASP 28 Cb 0.00 -0.08 -0.03 0.00 -0.83 0.00 0.00 39.33 38.38 1ur6 h ASP 28 CO 0.00 0.34 -0.00 -0.62 -1.03 0.00 0.00 179.24 177.93 1ur6 s ASP 29 N -5.58 6.86 0.48 4.15 2.15 -1.26 -4.97 116.67 118.51 1ur6 s ASP 29 Ca -0.13 1.19 0.15 0.00 0.43 0.00 0.00 52.55 54.20 1ur6 s ASP 29 Cb 0.14 -2.33 1.13 0.00 -0.30 0.00 0.00 42.92 41.55 1ur6 s ASP 29 CO 0.75 0.01 2.07 -0.03 -0.17 0.00 0.00 175.17 177.79 1ur6 h MET 30 N 3.18 0.01 -0.62 4.34 1.85 -1.99 -1.13 114.93 120.57 1ur6 h MET 30 Ca -0.48 -0.00 0.00 0.00 -0.61 0.00 0.00 59.70 58.61 1ur6 h MET 30 Cb 1.19 -0.00 0.00 0.00 0.43 0.00 0.00 31.60 33.22 1ur6 h MET 30 CO 0.66 0.10 0.00 1.19 -0.40 0.00 0.00 176.91 178.46 1ur6 n PHE 31 N -4.43 1.61 -3.42 1.39 3.72 -1.26 -4.78 117.46 110.29 1ur6 n PHE 31 Ca -0.03 -0.65 -0.44 0.00 -0.05 0.00 0.00 57.45 56.28 1ur6 n PHE 31 Cb 0.17 -0.31 -0.05 0.00 -0.94 0.00 0.00 39.48 38.36 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 -2.08 3.58 0.02 1.38 2.46 -0.43 -1.97 115.29 118.25 1ur6 s HIS 32 Ca 0.52 -2.00 -0.09 0.00 0.47 0.00 0.00 55.06 53.96 1ur6 s HIS 32 Cb 0.35 -3.67 -0.05 0.00 -0.13 0.00 0.00 32.58 29.08 1ur6 s HIS 32 CO 0.22 -0.97 0.32 -1.58 -2.47 0.00 0.00 174.74 170.27 1ur6 s TRP 33 N 0.48 3.60 -0.35 3.88 0.52 0.11 -0.03 118.94 127.17 1ur6 s TRP 33 Ca 0.14 0.70 0.02 0.00 0.02 0.00 0.00 56.10 56.98 1ur6 s TRP 33 Cb -0.17 -2.09 0.10 0.00 -1.15 0.00 0.00 33.47 30.17 1ur6 s TRP 33 CO -0.05 0.59 0.10 -0.65 0.02 0.00 0.00 176.95 176.96 1ur6 s GLN 34 N -1.67 1.17 0.23 4.98 -0.21 -1.26 -0.61 119.66 122.29 1ur6 s GLN 34 Ca 0.28 -1.59 0.07 0.00 0.02 0.00 0.00 55.36 54.14 1ur6 s GLN 34 Cb -0.14 -2.63 -0.04 0.00 1.00 0.00 0.00 33.01 31.21 1ur6 s GLN 34 CO 0.16 -0.99 0.12 0.00 -2.12 0.00 0.00 175.29 172.46 1ur6 s ALA 35 N 1.09 3.45 -0.12 6.09 0.00 -1.17 -4.81 121.76 126.29 1ur6 s ALA 35 Ca 0.11 -1.42 -0.00 0.00 0.00 0.00 0.00 51.96 50.65 1ur6 s ALA 35 Cb -0.19 -1.17 -0.02 0.00 0.00 0.00 0.00 23.12 21.73 1ur6 s ALA 35 CO -0.14 0.33 -0.11 0.99 0.00 0.00 0.00 175.76 176.83 1ur6 s THR 36 N -2.04 3.25 0.21 0.00 2.01 -1.23 -1.28 115.64 116.56 1ur6 s THR 36 Ca 0.31 -0.60 0.06 0.00 0.31 0.00 0.00 61.69 61.77 1ur6 s THR 36 Cb -0.08 -2.36 -0.04 0.00 0.01 0.00 0.00 72.50 70.03 1ur6 s THR 36 CO 0.23 0.53 0.17 -0.51 -0.69 0.00 0.00 174.62 174.35 1ur6 s ILE 37 N 0.14 4.47 -0.06 1.82 2.07 -0.22 -4.08 121.20 125.34 1ur6 s ILE 37 Ca -0.06 -1.26 0.03 0.00 -1.41 0.00 0.00 60.65 57.96 1ur6 s ILE 37 Cb -0.15 -3.35 0.01 0.00 0.13 0.00 0.00 42.46 39.10 1ur6 s ILE 37 CO 0.04 -0.24 -0.15 -0.04 -1.91 0.00 0.00 174.94 172.65 1ur6 s MET 38 N -3.50 1.81 0.59 3.50 -1.94 -1.26 -4.18 119.30 114.31 1ur6 s MET 38 Ca 0.32 -0.51 -0.15 0.00 -1.71 0.00 0.00 55.69 53.64 1ur6 s MET 38 Cb -0.09 -1.50 -0.04 0.00 2.01 0.00 0.00 34.83 35.21 1ur6 s MET 38 CO 0.24 0.12 1.04 0.20 -0.01 0.00 0.00 175.02 176.60 1ur6 s GLY 39 N 0.40 2.03 0.81 -0.03 0.00 0.21 -4.91 107.32 105.83 1ur6 s GLY 39 Ca -0.11 0.27 -0.14 0.00 0.00 0.00 0.00 44.72 44.74 1ur6 s GLY 39 CO 0.04 0.57 0.98 -1.55 0.00 0.00 0.00 173.10 173.13 1ur6 n PRO 40 N -2.08 -1.47 -0.00 2.90 -0.04 -1.26 -4.35 135.00 128.69 1ur6 n PRO 40 Ca 0.08 -1.52 0.11 0.00 -0.04 0.00 0.00 63.50 62.13 1ur6 n PRO 40 Cb 0.53 -1.11 -0.15 0.00 -0.04 0.00 0.00 33.50 32.72 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 -3.88 0.17 0.03 3.54 6.94 -1.26 -4.16 115.26 116.63 1ur6 n ASN 41 Ca 0.13 -0.12 -0.09 0.00 -0.02 0.00 0.00 54.58 54.48 1ur6 n ASN 41 Cb 0.45 1.80 -0.13 0.00 -2.36 0.00 0.00 39.78 39.53 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 0.05 -2.70 0.53 2.03 -1.95 -3.46 116.42 110.92 1ur6 h ASP 42 Ca 0.00 -0.07 -0.49 0.00 -0.73 0.00 0.00 57.03 55.73 1ur6 h ASP 42 Cb 0.93 -0.02 -0.01 0.00 -0.83 0.00 0.00 39.33 39.41 1ur6 h ASP 42 CO 0.00 1.06 -0.29 -0.44 -1.03 0.00 0.00 179.24 178.54 1ur6 s SER 43 N -6.49 6.34 -0.84 4.15 0.01 -1.26 -4.97 113.70 110.64 1ur6 s SER 43 Ca -0.03 0.36 -0.05 0.00 1.31 0.00 0.00 55.95 57.54 1ur6 s SER 43 Cb 0.09 -1.99 -0.06 0.00 0.21 0.00 0.00 66.02 64.27 1ur6 s SER 43 CO 0.83 -0.15 2.13 -0.81 0.41 0.00 0.00 173.24 175.65 1ur6 n PRO 44 N -1.27 2.02 -4.38 12.44 -0.04 -1.26 -4.70 135.00 137.80 1ur6 n PRO 44 Ca -0.06 -1.38 -0.19 0.00 -0.04 0.00 0.00 63.50 61.83 1ur6 n PRO 44 Cb 0.55 -2.39 -0.10 0.00 -0.04 0.00 0.00 33.50 31.52 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 3.25 1.73 0.32 0.54 2.02 -1.26 -3.56 117.35 120.39 1ur6 s TYR 45 Ca 0.40 -1.09 -0.04 0.00 -0.37 0.00 0.00 57.07 55.96 1ur6 s TYR 45 Cb 0.11 -1.07 -0.00 0.00 -0.40 0.00 0.00 41.96 40.60 1ur6 s TYR 45 CO -0.03 -0.19 0.45 1.14 -1.57 0.00 0.00 175.55 175.35 1ur6 s GLN 46 N -3.96 1.80 0.00 -0.62 -2.07 -1.26 -4.57 119.66 108.98 1ur6 s GLN 46 Ca 0.37 -1.66 -0.11 0.00 -1.82 0.00 0.00 55.36 52.14 1ur6 s GLN 46 Cb 0.08 0.44 -0.06 0.00 -1.09 0.00 0.00 33.01 32.38 1ur6 s GLN 46 CO 0.15 -0.74 0.81 0.78 -1.32 0.00 0.00 175.29 174.97 1ur6 h GLY 47 N 2.17 -0.41 0.00 2.60 0.00 -1.89 0.63 103.07 106.16 1ur6 h GLY 47 Ca -0.28 0.15 0.00 0.00 0.00 0.00 0.00 47.33 47.20 1ur6 h GLY 47 CO 0.39 -0.15 0.00 0.61 0.00 0.00 0.00 176.54 177.39 1ur6 n GLY 48 N -0.18 2.94 2.53 4.60 0.00 -1.26 -4.14 105.19 109.68 1ur6 n GLY 48 Ca -0.05 -0.22 -0.12 0.00 0.00 0.00 0.00 46.02 45.63 1ur6 n GLY 48 CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 173.32 174.87 1ur6 n VAL 49 N 0.00 0.07 -2.78 1.61 3.14 -1.26 -5.04 118.33 114.07 1ur6 n VAL 49 Ca 0.00 -2.79 -0.43 0.00 -2.96 0.00 0.00 64.34 58.16 1ur6 n VAL 49 Cb 0.00 0.70 -0.04 0.00 -1.06 0.00 0.00 33.84 33.45 1ur6 n VAL 49 CO 0.00 0.00 0.00 -0.36 -6.46 0.00 0.00 176.83 170.01 1ur6 s PHE 50 N -1.13 2.85 0.13 1.45 0.08 -1.26 -4.91 117.98 115.20 1ur6 s PHE 50 Ca 0.29 0.32 -0.05 0.00 0.12 0.00 0.00 56.93 57.61 1ur6 s PHE 50 Cb 0.35 -4.09 -0.06 0.00 -0.57 0.00 0.00 43.02 38.65 1ur6 s PHE 50 CO -0.05 -1.23 0.37 -0.06 -0.10 0.00 0.00 175.22 174.15 1ur6 s PHE 51 N 3.98 3.48 -0.07 0.36 0.40 -1.26 -1.05 117.98 123.83 1ur6 s PHE 51 Ca 0.37 0.55 0.00 0.00 -0.60 0.00 0.00 56.93 57.26 1ur6 s PHE 51 Cb -0.10 -2.00 0.02 0.00 0.51 0.00 0.00 43.02 41.45 1ur6 s PHE 51 CO 0.25 0.45 -0.05 -0.48 0.70 0.00 0.00 175.22 176.09 1ur6 s LEU 52 N -2.60 1.15 -0.64 -0.37 2.34 -0.40 -0.40 118.68 117.76 1ur6 s LEU 52 Ca 0.40 -0.17 -0.28 0.00 0.06 0.00 0.00 54.13 54.14 1ur6 s LEU 52 Cb -0.12 -0.57 0.02 0.00 -0.56 0.00 0.00 46.19 44.96 1ur6 s LEU 52 CO 0.24 -0.09 1.32 -0.89 -1.06 0.00 0.00 176.35 175.87 1ur6 s THR 53 N 1.32 3.81 -0.20 5.48 2.01 0.12 -3.07 115.64 125.10 1ur6 s THR 53 Ca -0.04 0.62 -0.13 0.00 0.31 0.00 0.00 61.69 62.44 1ur6 s THR 53 Cb -0.14 -4.67 -0.04 0.00 0.01 0.00 0.00 72.50 67.66 1ur6 s THR 53 CO -0.02 -1.46 0.29 -0.63 -0.69 0.00 0.00 174.62 172.10 1ur6 s ILE 54 N 5.78 5.28 -0.07 1.82 1.01 0.22 0.20 121.20 135.45 1ur6 s ILE 54 Ca 0.44 0.48 0.02 0.00 0.00 0.00 0.00 60.65 61.59 1ur6 s ILE 54 Cb -0.09 -3.62 0.02 0.00 0.01 0.00 0.00 42.46 38.77 1ur6 s ILE 54 CO 0.21 0.32 -0.11 -2.28 0.00 0.00 0.00 174.94 173.08 1ur6 s HIS 55 N 1.01 1.36 0.05 3.97 2.46 -0.35 0.09 115.29 123.87 1ur6 s HIS 55 Ca 0.14 -0.51 -0.11 0.00 0.47 0.00 0.00 55.06 55.05 1ur6 s HIS 55 Cb -0.14 -1.03 -0.06 0.00 -0.13 0.00 0.00 32.58 31.23 1ur6 s HIS 55 CO 0.05 -0.28 0.39 -0.06 -2.47 0.00 0.00 174.74 172.37 1ur6 s PHE 56 N 0.79 3.63 0.00 3.88 0.08 -0.83 -1.30 117.98 124.22 1ur6 s PHE 56 Ca -0.12 0.84 0.00 0.00 0.12 0.00 0.00 56.93 57.77 1ur6 s PHE 56 Cb -0.15 -2.19 0.00 0.00 -0.57 0.00 0.00 43.02 40.11 1ur6 s PHE 56 CO 0.02 0.57 0.00 -2.30 -0.10 0.00 0.00 175.22 173.41 1ur6 n PRO 57 N 1.23 1.21 0.22 0.24 -0.02 -1.26 -4.88 135.00 131.73 1ur6 n PRO 57 Ca -0.10 0.00 0.06 0.00 -2.02 0.00 0.00 63.50 61.44 1ur6 n PRO 57 Cb 0.52 0.00 0.51 0.00 -0.02 0.00 0.00 33.50 34.51 1ur6 n PRO 57 CO 0.00 0.00 0.00 1.79 1.98 0.00 0.00 175.50 179.27 1ur6 h THR 58 N -0.22 1.02 -3.27 3.45 1.35 -1.99 -3.37 112.91 109.89 1ur6 h THR 58 Ca 0.00 -0.85 -0.60 0.00 -0.55 0.00 0.00 66.41 64.41 1ur6 h THR 58 Cb 0.00 1.48 -0.40 0.00 -1.73 0.00 0.00 68.15 67.50 1ur6 h THR 58 CO 0.00 0.23 -0.75 -1.81 -0.25 0.00 0.00 175.52 172.94 1ur6 s ASP 59 N -6.74 4.18 0.07 5.36 1.11 -1.26 -5.03 116.67 114.36 1ur6 s ASP 59 Ca -0.03 -1.74 -0.35 0.00 0.18 0.00 0.00 52.55 50.61 1ur6 s ASP 59 Cb 0.14 -1.02 -0.19 0.00 1.07 0.00 0.00 42.92 42.92 1ur6 s ASP 59 CO 0.68 -0.41 1.60 0.22 1.18 0.00 0.00 175.17 178.44 1ur6 h TYR 60 N 7.99 -1.07 -0.16 4.23 3.20 -1.82 0.11 116.97 129.44 1ur6 h TYR 60 Ca -0.12 -0.02 -0.10 0.00 3.14 0.00 0.00 58.73 61.64 1ur6 h TYR 60 Cb 1.02 0.37 -0.05 0.00 1.54 0.00 0.00 36.73 39.61 1ur6 h TYR 60 CO 0.38 -0.64 0.13 -0.35 -1.64 0.00 0.00 178.16 176.04 1ur6 n PRO 61 N -5.56 1.25 0.08 1.82 -0.04 -1.26 -3.83 135.00 127.45 1ur6 n PRO 61 Ca -0.14 -0.51 0.00 0.00 -0.04 0.00 0.00 63.50 62.81 1ur6 n PRO 61 Cb 0.44 -1.20 0.00 0.00 -0.04 0.00 0.00 33.50 32.70 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 0.81 -2.01 -3.65 0.54 3.72 -1.14 -4.38 117.46 111.35 1ur6 n PHE 62 Ca 0.10 0.41 -0.37 0.00 -0.05 0.00 0.00 57.45 57.53 1ur6 n PHE 62 Cb 0.58 1.10 -0.06 0.00 -0.94 0.00 0.00 39.48 40.16 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 -2.00 3.72 -0.04 -1.08 1.02 0.37 -4.58 119.74 117.16 1ur6 s LYS 63 Ca 0.00 0.18 -0.30 0.00 0.02 0.00 0.00 55.97 55.87 1ur6 s LYS 63 Cb 0.00 -3.18 -0.06 0.00 -0.52 0.00 0.00 37.83 34.06 1ur6 s LYS 63 CO 0.00 0.71 1.71 -2.14 -0.92 0.00 0.00 175.35 174.70 1ur6 s PRO 64 N -1.17 4.18 0.46 -1.68 0.02 -1.26 -4.64 135.00 130.90 1ur6 s PRO 64 Ca 0.22 2.26 -0.24 0.00 0.02 0.00 0.00 61.00 63.26 1ur6 s PRO 64 Cb -0.15 -4.01 -0.07 0.00 0.02 0.00 0.00 34.50 30.29 1ur6 s PRO 64 CO 0.11 -0.86 1.25 -1.25 -0.33 0.00 0.00 177.00 175.92 1ur6 s PRO 65 N 4.08 3.71 -0.26 5.54 0.04 -1.26 -4.78 135.00 142.07 1ur6 s PRO 65 Ca 0.76 1.99 -0.10 0.00 0.04 0.00 0.00 61.00 63.69 1ur6 s PRO 65 Cb -0.35 -2.50 -0.05 0.00 0.04 0.00 0.00 34.50 31.64 1ur6 s PRO 65 CO 0.32 -0.66 0.16 0.15 0.04 0.00 0.00 177.00 177.01 1ur6 s LYS 66 N -2.58 3.95 -0.17 4.56 3.01 -0.42 -4.93 119.74 123.16 1ur6 s LYS 66 Ca 0.63 -0.33 -0.03 0.00 -1.01 0.00 0.00 55.97 55.23 1ur6 s LYS 66 Cb -0.34 -3.56 -0.02 0.00 -1.01 0.00 0.00 37.83 32.90 1ur6 s LYS 66 CO 0.42 -0.08 -0.05 0.08 0.51 0.00 0.00 175.35 176.22 1ur6 s VAL 67 N 1.46 3.63 -0.28 3.17 1.01 -1.26 -1.22 120.40 126.91 1ur6 s VAL 67 Ca 0.07 -0.44 0.03 0.00 0.00 0.00 0.00 61.98 61.64 1ur6 s VAL 67 Cb -0.15 -2.60 0.07 0.00 0.00 0.00 0.00 36.38 33.71 1ur6 s VAL 67 CO 0.08 0.48 -0.06 0.00 0.00 0.00 0.00 175.10 175.59 1ur6 s ALA 68 N 0.67 2.62 -0.15 5.51 0.00 0.13 -3.84 121.76 126.69 1ur6 s ALA 68 Ca -0.03 -1.96 -0.33 0.00 0.00 0.00 0.00 51.96 49.64 1ur6 s ALA 68 Cb -0.15 -1.69 -0.11 0.00 0.00 0.00 0.00 23.12 21.18 1ur6 s ALA 68 CO 0.02 -1.34 2.00 1.19 0.00 0.00 0.00 175.76 177.63 1ur6 n PHE 69 N 4.40 2.15 -0.06 0.00 3.01 0.49 0.15 117.46 127.60 1ur6 n PHE 69 Ca -0.09 0.01 -0.14 0.00 1.01 0.00 0.00 57.45 58.24 1ur6 n PHE 69 Cb 0.42 -2.66 -0.06 0.00 -0.01 0.00 0.00 39.48 37.17 1ur6 n PHE 69 CO 0.00 0.00 0.00 1.15 1.01 0.00 0.00 176.76 178.92 1ur6 h THR 70 N 6.03 1.33 -3.57 4.37 2.02 -1.04 -3.36 112.91 118.68 1ur6 h THR 70 Ca -0.44 -1.60 -0.63 0.00 0.77 0.00 0.00 66.41 64.51 1ur6 h THR 70 Cb 1.27 1.84 -0.14 0.00 -1.74 0.00 0.00 68.15 69.39 1ur6 h THR 70 CO 0.96 0.50 0.16 -0.89 0.37 0.00 0.00 175.52 176.62 1ur6 s THR 71 N -4.08 4.85 -0.27 3.16 2.01 -0.85 -4.96 115.64 115.50 1ur6 s THR 71 Ca -0.12 0.49 -0.28 0.00 0.31 0.00 0.00 61.69 62.09 1ur6 s THR 71 Cb 0.07 -4.12 -0.05 0.00 0.01 0.00 0.00 72.50 68.41 1ur6 s THR 71 CO 0.83 -0.40 2.20 -0.60 -0.69 0.00 0.00 174.62 175.95 1ur6 s ARG 72 N 2.79 2.99 0.06 4.92 3.52 -1.26 -4.78 118.95 127.19 1ur6 s ARG 72 Ca 0.25 1.86 0.07 0.00 -0.13 0.00 0.00 55.73 57.77 1ur6 s ARG 72 Cb -0.14 -4.39 -0.04 0.00 -1.56 0.00 0.00 34.95 28.83 1ur6 s ARG 72 CO 0.16 -2.27 -0.14 -1.50 -0.81 0.00 0.00 175.30 170.75 1ur6 s ILE 73 N 8.76 3.11 -1.01 4.11 2.07 -1.26 -4.95 121.20 132.03 1ur6 s ILE 73 Ca 0.98 -1.17 -0.21 0.00 -1.41 0.00 0.00 60.65 58.83 1ur6 s ILE 73 Cb -0.29 -2.37 0.08 0.00 0.13 0.00 0.00 42.46 40.00 1ur6 s ILE 73 CO 0.33 0.26 1.36 -0.47 -1.91 0.00 0.00 174.94 174.52 1ur6 s TYR 74 N -1.04 2.75 -0.05 3.50 6.14 -1.26 -4.74 117.35 122.64 1ur6 s TYR 74 Ca 0.17 -1.09 0.01 0.00 0.64 0.00 0.00 57.07 56.80 1ur6 s TYR 74 Cb -0.11 -4.56 0.02 0.00 0.42 0.00 0.00 41.96 37.73 1ur6 s TYR 74 CO 0.09 -1.78 -0.04 -1.58 0.64 0.00 0.00 175.55 172.87 1ur6 s HIS 75 N 4.13 0.80 0.32 4.97 2.46 -1.25 -4.85 115.29 121.87 1ur6 s HIS 75 Ca 0.42 -0.24 0.10 0.00 0.47 0.00 0.00 55.06 55.81 1ur6 s HIS 75 Cb -0.01 -0.73 0.92 0.00 -0.13 0.00 0.00 32.58 32.63 1ur6 s HIS 75 CO -0.09 -0.23 1.70 -1.35 -2.47 0.00 0.00 174.74 172.30 1ur6 h PRO 76 N 7.36 0.43 -0.57 2.88 0.11 -1.92 0.23 132.00 140.51 1ur6 h PRO 76 Ca -0.35 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.74 1ur6 h PRO 76 Cb 1.15 -0.10 0.00 0.00 0.11 0.00 0.00 31.00 32.16 1ur6 h PRO 76 CO 0.44 0.28 0.00 0.09 -0.21 0.00 0.00 178.00 178.60 1ur6 n ASN 77 N -4.99 3.39 -3.88 -2.05 4.13 -1.26 -4.12 115.26 106.48 1ur6 n ASN 77 Ca 0.27 -1.98 -0.30 0.00 1.68 0.00 0.00 54.58 54.25 1ur6 n ASN 77 Cb 0.81 -0.38 -0.15 0.00 -1.54 0.00 0.00 39.78 38.52 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 -1.25 1.45 0.67 2.41 1.01 0.79 -4.28 121.20 122.01 1ur6 s ILE 78 Ca 0.42 -1.54 -0.14 0.00 0.00 0.00 0.00 60.65 59.39 1ur6 s ILE 78 Cb 0.22 -1.95 0.00 0.00 0.01 0.00 0.00 42.46 40.75 1ur6 s ILE 78 CO 0.30 -0.43 1.08 0.20 0.00 0.00 0.00 174.94 176.09 1ur6 s ASN 79 N 1.37 5.21 0.38 3.58 0.02 0.03 -3.89 114.94 121.63 1ur6 s ASN 79 Ca 0.04 1.85 0.12 0.00 -1.02 0.00 0.00 52.86 53.85 1ur6 s ASN 79 Cb -0.18 -2.53 0.91 0.00 0.02 0.00 0.00 41.25 39.47 1ur6 s ASN 79 CO -0.13 -1.56 1.86 0.28 0.02 0.00 0.00 177.10 177.57 1ur6 h SER 80 N -0.21 0.57 0.65 -1.22 0.02 -1.89 0.25 113.55 111.71 1ur6 h SER 80 Ca -0.46 0.04 0.00 0.00 -0.84 0.00 0.00 61.79 60.54 1ur6 h SER 80 Cb 1.23 -0.07 0.00 0.00 0.14 0.00 0.00 62.40 63.70 1ur6 h SER 80 CO 0.55 0.26 0.00 -0.46 -1.14 0.00 0.00 176.83 176.04 1ur6 n ASN 81 N -4.56 0.37 0.00 3.07 6.94 -1.26 -4.67 115.26 115.16 1ur6 n ASN 81 Ca 0.18 0.59 0.00 0.00 -0.02 0.00 0.00 54.58 55.33 1ur6 n ASN 81 Cb 0.55 -0.67 0.00 0.00 -2.36 0.00 0.00 39.78 37.30 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 0.06 0.82 3.68 4.83 0.00 0.86 -4.66 105.19 110.78 1ur6 n GLY 82 Ca 0.03 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.63 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 -2.02 6.78 -0.28 1.61 0.01 -1.23 -0.38 113.70 118.19 1ur6 s SER 83 Ca 0.00 2.16 -0.02 0.00 1.31 0.00 0.00 55.95 59.40 1ur6 s SER 83 Cb 0.00 -2.55 0.12 0.00 0.21 0.00 0.00 66.02 63.79 1ur6 s SER 83 CO 0.00 -0.79 0.22 -0.51 0.41 0.00 0.00 173.24 172.57 1ur6 s ILE 84 N 2.86 -0.26 -0.30 1.44 1.10 -1.25 -0.79 121.20 124.00 1ur6 s ILE 84 Ca 0.67 -0.57 -0.13 0.00 -0.51 0.00 0.00 60.65 60.11 1ur6 s ILE 84 Cb -0.32 -0.96 -0.03 0.00 0.15 0.00 0.00 42.46 41.29 1ur6 s ILE 84 CO 0.27 -0.56 0.25 0.00 -2.11 0.00 0.00 174.94 172.80 1ur6 s LEU 86 N 1.83 3.43 0.01 0.00 2.01 -1.26 -5.01 118.68 119.70 1ur6 s LEU 86 Ca 0.09 1.28 -0.21 0.00 0.01 0.00 0.00 54.13 55.30 1ur6 s LEU 86 Cb -0.16 -4.28 -0.19 0.00 0.01 0.00 0.00 46.19 41.58 1ur6 s LEU 86 CO 0.11 -0.72 1.21 -0.78 1.01 0.00 0.00 176.35 177.18 1ur6 h ASP 87 N 0.10 0.41 0.63 2.29 1.82 -1.97 -3.02 116.42 116.68 1ur6 h ASP 87 Ca -0.45 -0.62 0.00 0.00 -0.39 0.00 0.00 57.03 55.56 1ur6 h ASP 87 Cb 1.19 -0.12 0.00 0.00 0.68 0.00 0.00 39.33 41.08 1ur6 h ASP 87 CO 0.62 0.96 0.00 2.30 -1.61 0.00 0.00 179.24 181.51 1ur6 n ILE 88 N -4.44 0.90 0.67 2.25 -5.35 -1.26 -1.78 119.36 110.35 1ur6 n ILE 88 Ca -0.08 0.26 0.12 0.00 -0.27 0.00 0.00 62.75 62.78 1ur6 n ILE 88 Cb 0.48 -1.14 0.18 0.00 -1.74 0.00 0.00 39.64 37.42 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 -2.02 3.18 -4.77 7.28 4.32 -1.17 -4.04 117.00 119.78 1ur6 n LEU 89 Ca 0.02 -1.24 -0.40 0.00 -0.02 0.00 0.00 56.01 54.38 1ur6 n LEU 89 Cb 0.20 -0.13 -0.06 0.00 -1.62 0.00 0.00 43.42 41.82 1ur6 n LEU 89 CO 0.17 0.62 0.46 -0.60 -1.22 0.00 0.00 177.39 176.82 1ur6 s ARG 90 N -1.74 4.51 -1.32 3.23 3.52 -0.74 -3.94 118.95 122.48 1ur6 s ARG 90 Ca 0.34 1.08 -0.06 0.00 -0.13 0.00 0.00 55.73 56.96 1ur6 s ARG 90 Cb 0.21 -3.30 0.01 0.00 -1.56 0.00 0.00 34.95 30.31 1ur6 s ARG 90 CO 0.31 0.46 1.11 0.43 -0.81 0.00 0.00 175.30 176.80 1ur6 n SER 91 N 2.11 -4.86 -1.70 -2.12 7.64 -1.26 -4.45 113.62 108.98 1ur6 n SER 91 Ca -0.05 -0.58 0.00 0.00 1.01 0.00 0.00 58.87 59.25 1ur6 n SER 91 Cb 0.49 -5.00 0.00 0.00 -1.01 0.00 0.00 64.21 58.69 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 -4.71 -2.81 -1.11 1.43 6.02 -1.25 -5.03 117.38 109.92 1ur6 n GLN 92 Ca -0.09 2.26 -0.29 0.00 -0.01 0.00 0.00 57.00 58.87 1ur6 n GLN 92 Cb 0.60 -2.74 0.22 0.00 1.02 0.00 0.00 30.24 29.33 1ur6 n GLN 92 CO 0.00 0.00 0.00 1.67 -1.01 0.00 0.00 177.06 177.72 1ur6 s TRP 93 N -0.32 1.13 -0.17 1.08 1.48 -1.26 -4.95 118.94 115.94 1ur6 s TRP 93 Ca 0.00 0.69 -0.29 0.00 -1.06 0.00 0.00 56.10 55.44 1ur6 s TRP 93 Cb 0.00 -3.37 -0.01 0.00 -1.16 0.00 0.00 33.47 28.93 1ur6 s TRP 93 CO 0.00 -3.51 1.20 -1.12 -4.06 0.00 0.00 176.95 169.45 1ur6 s SER 94 N -3.70 7.00 0.27 -2.66 0.01 -1.26 -4.90 113.70 108.45 1ur6 s SER 94 Ca 0.69 1.62 0.00 0.00 1.31 0.00 0.00 55.95 59.57 1ur6 s SER 94 Cb -0.13 -2.54 0.61 0.00 0.21 0.00 0.00 66.02 64.17 1ur6 s SER 94 CO 0.57 -0.72 1.71 -0.65 0.41 0.00 0.00 173.24 174.56 1ur6 h PRO 95 N 7.94 0.43 -4.76 12.44 0.11 -1.82 -3.21 132.00 143.12 1ur6 h PRO 95 Ca -0.25 -0.03 -0.73 0.00 0.11 0.00 0.00 66.00 65.10 1ur6 h PRO 95 Cb 1.10 -0.10 -0.15 0.00 0.11 0.00 0.00 31.00 31.96 1ur6 h PRO 95 CO 0.96 0.28 1.63 0.00 -0.21 0.00 0.00 178.00 180.67 1ur6 n ALA 96 N -2.51 4.05 -3.00 -0.75 0.00 -1.26 -4.54 120.51 112.51 1ur6 n ALA 96 Ca 0.19 -4.18 0.00 0.00 0.00 0.00 0.00 53.44 49.45 1ur6 n ALA 96 Cb 0.55 -3.15 0.00 0.00 0.00 0.00 0.00 19.45 16.84 1ur6 n ALA 96 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 1ur6 n LEU 97 N 5.89 0.00 -3.58 0.00 4.77 -1.21 -5.19 117.00 117.69 1ur6 n LEU 97 Ca 0.40 0.00 -0.17 0.00 -0.03 0.00 0.00 56.01 56.21 1ur6 n LEU 97 Cb 0.42 0.00 -0.07 0.00 -2.33 0.00 0.00 43.42 41.45 1ur6 n LEU 97 CO 0.68 0.00 0.34 0.28 -1.33 0.00 0.00 177.39 177.37 1ur6 s THR 98 N 0.78 0.01 0.50 -5.08 -1.32 -1.26 -5.02 115.64 104.25 1ur6 s THR 98 Ca 0.00 -0.11 0.23 0.00 -1.21 0.00 0.00 61.69 60.60 1ur6 s THR 98 Cb 0.00 -0.91 0.28 0.00 -1.51 0.00 0.00 72.50 70.36 1ur6 s THR 98 CO 0.00 -0.06 2.13 -0.29 -2.21 0.00 0.00 174.62 174.19 1ur6 h ILE 99 N 3.20 0.77 -0.63 5.08 6.09 -2.00 -2.04 117.51 127.98 1ur6 h ILE 99 Ca -0.28 -0.27 0.02 0.00 -1.37 0.00 0.00 64.86 62.96 1ur6 h ILE 99 Cb 1.15 1.16 -0.04 0.00 0.47 0.00 0.00 36.82 39.56 1ur6 h ILE 99 CO 0.39 0.07 0.40 0.28 -3.07 0.00 0.00 178.15 176.22 1ur6 h SER 100 N 0.00 0.67 0.05 2.19 0.02 -1.96 -1.57 113.55 112.96 1ur6 h SER 100 Ca -0.00 -0.01 -0.09 0.00 -0.84 0.00 0.00 61.79 60.85 1ur6 h SER 100 Cb 0.15 -0.15 -0.01 0.00 0.14 0.00 0.00 62.40 62.53 1ur6 h SER 100 CO 0.01 0.48 -0.28 0.50 -1.14 0.00 0.00 176.83 176.39 1ur6 h LYS 101 N 0.80 0.36 -0.04 3.45 1.63 -1.79 0.11 116.57 121.09 1ur6 h LYS 101 Ca 0.25 -0.14 -0.00 0.00 -0.85 0.00 0.00 60.65 59.91 1ur6 h LYS 101 Cb -0.03 -0.02 -0.00 0.00 -0.60 0.00 0.00 32.23 31.58 1ur6 h LYS 101 CO -0.08 0.62 0.02 0.28 -3.45 0.00 0.00 179.45 176.84 1ur6 h VAL 102 N 0.32 1.06 -0.41 2.00 2.07 -1.17 0.73 116.25 120.85 1ur6 h VAL 102 Ca 0.05 -0.16 -0.10 0.00 0.82 0.00 0.00 66.70 67.31 1ur6 h VAL 102 Cb 0.67 1.09 -0.01 0.00 -1.52 0.00 0.00 31.29 31.51 1ur6 h VAL 102 CO 0.05 0.05 -0.12 -0.07 0.02 0.00 0.00 177.57 177.50 1ur6 h LEU 103 N 0.00 0.81 -1.43 2.57 3.38 -1.11 -2.86 115.31 116.66 1ur6 h LEU 103 Ca 0.02 -0.37 0.05 0.00 0.09 0.00 0.00 57.88 57.67 1ur6 h LEU 103 Cb 0.06 -0.22 -0.04 0.00 0.09 0.00 0.00 40.66 40.55 1ur6 h LEU 103 CO -0.00 0.99 0.44 -0.07 0.09 0.00 0.00 178.44 179.89 1ur6 h LEU 104 N 0.61 0.62 -0.88 1.67 3.38 -0.57 -1.08 115.31 119.06 1ur6 h LEU 104 Ca 0.10 -0.00 -0.04 0.00 0.09 0.00 0.00 57.88 58.03 1ur6 h LEU 104 Cb 0.65 -0.13 -0.04 0.00 0.09 0.00 0.00 40.66 41.23 1ur6 h LEU 104 CO 0.04 0.41 0.34 0.28 0.09 0.00 0.00 178.44 179.61 1ur6 h SER 105 N 0.71 1.06 -0.07 -0.43 0.02 -0.62 0.14 113.55 114.35 1ur6 h SER 105 Ca 0.28 -0.14 -0.11 0.00 -0.84 0.00 0.00 61.79 60.97 1ur6 h SER 105 Cb 0.20 -0.27 -0.01 0.00 0.14 0.00 0.00 62.40 62.45 1ur6 h SER 105 CO -0.08 0.92 -0.32 0.40 -1.14 0.00 0.00 176.83 176.60 1ur6 h ILE 106 N 1.14 1.28 -0.31 3.27 2.04 -1.16 -0.42 117.51 123.35 1ur6 h ILE 106 Ca 0.27 -1.42 -0.04 0.00 1.00 0.00 0.00 64.86 64.67 1ur6 h ILE 106 Cb 0.17 1.43 -0.01 0.00 -0.74 0.00 0.00 36.82 37.67 1ur6 h ILE 106 CO -0.03 0.45 0.04 0.00 0.00 0.00 0.00 178.15 178.61 1ur6 h SER 108 N 0.34 0.37 1.25 0.00 0.02 -0.56 -1.76 113.55 113.21 1ur6 h SER 108 Ca 0.09 -0.09 -0.04 0.00 -0.84 0.00 0.00 61.79 60.91 1ur6 h SER 108 Cb 0.37 -0.10 -0.01 0.00 0.14 0.00 0.00 62.40 62.80 1ur6 h SER 108 CO 0.01 0.55 -0.17 0.25 -1.14 0.00 0.00 176.83 176.32 1ur6 h LEU 109 N 0.36 0.00 -0.14 5.07 5.85 -0.72 -3.01 115.31 122.72 1ur6 h LEU 109 Ca 0.07 0.00 -0.23 0.00 0.84 0.00 0.00 57.88 58.56 1ur6 h LEU 109 Cb 0.47 0.00 0.01 0.00 0.37 0.00 0.00 40.66 41.52 1ur6 h LEU 109 CO 0.03 0.17 -0.86 0.25 -0.34 0.00 0.00 178.44 177.69 1ur6 h LEU 110 N 0.00 0.86 -8.39 2.25 5.85 -0.05 -3.19 115.31 112.65 1ur6 h LEU 110 Ca -0.00 -0.61 -0.56 0.00 0.84 0.00 0.00 57.88 57.56 1ur6 h LEU 110 Cb 0.85 -0.26 -0.09 0.00 0.37 0.00 0.00 40.66 41.53 1ur6 h LEU 110 CO 0.02 1.40 0.96 0.00 -0.34 0.00 0.00 178.44 180.49 1ur6 n ASP 112 N 8.94 -7.86 -3.59 0.00 2.03 -1.26 -4.92 116.55 109.89 1ur6 n ASP 112 Ca 0.03 0.51 -0.30 0.00 0.52 0.00 0.00 54.79 55.55 1ur6 n ASP 112 Cb 0.48 -5.33 0.28 0.00 -0.72 0.00 0.00 41.12 35.84 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 -0.36 -4.18 -4.15 -0.67 -0.02 -1.20 -4.88 135.00 119.53 1ur6 n PRO 113 Ca 0.11 -1.23 -0.35 0.00 -2.02 0.00 0.00 63.50 60.01 1ur6 n PRO 113 Cb 0.45 -1.97 -0.09 0.00 -0.02 0.00 0.00 33.50 31.88 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 -2.84 5.61 0.10 2.55 3.84 -1.26 -4.99 114.94 117.95 1ur6 s ASN 114 Ca 0.67 0.19 0.11 0.00 0.21 0.00 0.00 52.86 54.03 1ur6 s ASN 114 Cb -0.16 -1.78 0.51 0.00 -0.55 0.00 0.00 41.25 39.28 1ur6 s ASN 114 CO 0.58 0.32 1.33 -2.65 -2.79 0.00 0.00 177.10 173.89 1ur6 n PRO 115 N 2.58 0.05 -1.77 0.43 -0.02 -1.26 -4.65 135.00 130.36 1ur6 n PRO 115 Ca -0.18 0.47 -0.43 0.00 -2.02 0.00 0.00 63.50 61.34 1ur6 n PRO 115 Cb 0.53 -1.64 -0.03 0.00 -0.02 0.00 0.00 33.50 32.34 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 -3.37 5.78 0.05 2.55 2.15 -1.26 -4.51 116.67 118.05 1ur6 s ASP 116 Ca 0.02 1.79 -0.26 0.00 0.43 0.00 0.00 52.55 54.53 1ur6 s ASP 116 Cb 0.05 -2.52 -0.05 0.00 -0.30 0.00 0.00 42.92 40.09 1ur6 s ASP 116 CO 0.15 -1.72 0.82 1.51 -0.17 0.00 0.00 175.17 175.75 1ur6 s ASP 117 N 6.86 7.27 0.00 -0.34 1.47 -1.26 -4.73 116.67 125.93 1ur6 s ASP 117 Ca 0.91 1.52 0.00 0.00 1.18 0.00 0.00 52.55 56.16 1ur6 s ASP 117 Cb -0.30 -2.50 0.00 0.00 -0.34 0.00 0.00 42.92 39.78 1ur6 s ASP 117 CO 0.35 -0.03 0.00 -0.81 0.68 0.00 0.00 175.17 175.36 1ur6 n PRO 118 N 2.92 0.00 -0.01 2.11 -0.05 -1.26 -4.91 135.00 133.80 1ur6 n PRO 118 Ca -0.01 0.00 -0.13 0.00 -0.05 0.00 0.00 63.50 63.31 1ur6 n PRO 118 Cb 0.50 0.00 -0.10 0.00 -0.05 0.00 0.00 33.50 33.85 1ur6 n PRO 118 CO 0.00 0.00 0.00 1.25 -0.05 0.00 0.00 175.50 176.70 1ur6 h LEU 119 N 0.00 -0.04 -8.49 1.53 5.85 -1.95 -3.40 115.31 108.82 1ur6 h LEU 119 Ca 0.00 -0.57 -0.69 0.00 0.84 0.00 0.00 57.88 57.46 1ur6 h LEU 119 Cb 0.00 0.01 -0.18 0.00 0.37 0.00 0.00 40.66 40.86 1ur6 h LEU 119 CO 0.00 0.57 -0.08 -0.69 -0.34 0.00 0.00 178.44 177.90 1ur6 s VAL 120 N -3.67 4.99 0.14 1.05 1.01 -1.26 -4.95 120.40 117.71 1ur6 s VAL 120 Ca -0.16 -0.36 0.00 0.00 0.00 0.00 0.00 61.98 61.47 1ur6 s VAL 120 Cb 0.00 -4.15 -0.18 0.00 0.00 0.00 0.00 36.38 32.05 1ur6 s VAL 120 CO 0.64 -0.58 1.32 1.55 0.00 0.00 0.00 175.10 178.03 1ur6 h PRO 121 N 8.84 0.23 -0.14 2.72 0.13 -1.91 -3.37 132.00 138.50 1ur6 h PRO 121 Ca -0.27 -0.28 0.05 0.00 -0.87 0.00 0.00 66.00 64.63 1ur6 h PRO 121 Cb 1.10 0.09 -0.06 0.00 0.13 0.00 0.00 31.00 32.26 1ur6 h PRO 121 CO 0.87 1.03 -0.24 1.05 -0.23 0.00 0.00 178.00 180.47 1ur6 h GLU 122 N 0.12 -0.29 0.00 0.86 4.11 -1.97 0.40 114.58 117.80 1ur6 h GLU 122 Ca -0.06 0.02 -0.00 0.00 0.07 0.00 0.00 59.36 59.39 1ur6 h GLU 122 Cb 1.61 0.07 -0.00 0.00 0.50 0.00 0.00 28.75 30.93 1ur6 h GLU 122 CO 0.15 -0.20 -0.00 -0.84 0.07 0.00 0.00 179.01 178.19 1ur6 h ILE 123 N -0.31 0.17 0.02 -1.06 3.07 -1.90 -0.42 117.51 117.09 1ur6 h ILE 123 Ca 0.10 -0.03 -0.38 0.00 1.55 0.00 0.00 64.86 66.10 1ur6 h ILE 123 Cb 0.46 1.03 -0.06 0.00 -0.27 0.00 0.00 36.82 37.98 1ur6 h ILE 123 CO -0.32 0.00 -2.39 0.00 -1.05 0.00 0.00 178.15 174.40 1ur6 n ALA 124 N -2.16 1.36 0.16 0.16 0.00 -0.65 -3.89 120.51 115.49 1ur6 n ALA 124 Ca -0.03 -1.04 0.02 0.00 0.00 0.00 0.00 53.44 52.39 1ur6 n ALA 124 Cb 0.09 -0.20 0.26 0.00 0.00 0.00 0.00 19.45 19.59 1ur6 n ALA 124 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1ur6 h ARG 125 N 0.01 0.00 -0.09 0.00 3.08 0.05 -2.44 114.38 115.00 1ur6 h ARG 125 Ca -0.55 0.00 -0.09 0.00 0.07 0.00 0.00 59.98 59.41 1ur6 h ARG 125 Cb 1.94 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 31.98 1ur6 h ARG 125 CO -0.05 0.49 -0.35 -0.84 -1.07 0.00 0.00 179.97 178.15 1ur6 h ILE 126 N 0.00 1.28 -0.01 2.04 3.07 -1.29 -1.81 117.51 120.78 1ur6 h ILE 126 Ca -0.00 -1.33 -0.16 0.00 1.55 0.00 0.00 64.86 64.92 1ur6 h ILE 126 Cb 0.99 1.60 -0.02 0.00 -0.27 0.00 0.00 36.82 39.12 1ur6 h ILE 126 CO 0.06 0.39 -0.71 0.22 -1.05 0.00 0.00 178.15 177.06 1ur6 h TYR 127 N 0.16 0.11 0.00 0.16 3.20 -1.63 0.44 116.97 119.40 1ur6 h TYR 127 Ca 0.02 -0.05 0.00 0.00 3.14 0.00 0.00 58.73 61.84 1ur6 h TYR 127 Cb 0.69 -0.02 0.00 0.00 1.54 0.00 0.00 36.73 38.95 1ur6 h TYR 127 CO 0.01 0.77 0.00 -0.22 -1.64 0.00 0.00 178.16 177.08 1ur6 h LYS 128 N 0.05 0.00 0.00 1.82 3.64 -0.96 -3.33 116.57 117.79 1ur6 h LYS 128 Ca -0.01 0.00 -0.42 0.00 -1.27 0.00 0.00 60.65 58.95 1ur6 h LYS 128 Cb 1.26 0.00 -0.07 0.00 -0.41 0.00 0.00 32.23 33.01 1ur6 h LYS 128 CO 0.10 0.00 -2.51 0.25 -2.27 0.00 0.00 179.45 175.02 1ur6 n THR 129 N -2.76 1.50 -3.76 1.00 -2.24 -0.73 -5.00 114.28 102.29 1ur6 n THR 129 Ca 0.04 -0.51 -0.13 0.00 -2.27 0.00 0.00 64.05 61.18 1ur6 n THR 129 Cb 0.44 -1.58 -0.13 0.00 -2.10 0.00 0.00 70.33 66.96 1ur6 n THR 129 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 1ur6 s ASP 130 N -6.86 -0.20 -0.07 3.42 -1.08 0.12 -5.08 116.67 106.94 1ur6 s ASP 130 Ca -0.36 0.41 -0.09 0.00 -0.52 0.00 0.00 52.55 51.98 1ur6 s ASP 130 Cb 0.11 0.34 -0.06 0.00 -1.46 0.00 0.00 42.92 41.85 1ur6 s ASP 130 CO 0.56 -0.12 0.38 0.03 0.52 0.00 0.00 175.17 176.53 1ur6 h ARG 131 N 6.72 -0.25 -0.19 4.34 2.47 -1.80 -3.27 114.38 122.39 1ur6 h ARG 131 Ca -0.36 0.02 -0.03 0.00 -1.26 0.00 0.00 59.98 58.35 1ur6 h ARG 131 Cb 1.17 0.06 -0.01 0.00 -1.65 0.00 0.00 29.97 29.53 1ur6 h ARG 131 CO 0.39 -0.10 -0.00 0.93 0.56 0.00 0.00 179.97 181.75 1ur6 h GLU 132 N -1.05 0.28 -0.67 0.04 4.39 -1.96 0.37 114.58 115.98 1ur6 h GLU 132 Ca -0.03 -0.04 0.06 0.00 0.34 0.00 0.00 59.36 59.69 1ur6 h GLU 132 Cb 0.26 -0.05 -0.04 0.00 -0.10 0.00 0.00 28.75 28.82 1ur6 h GLU 132 CO 0.04 0.31 0.44 -0.22 -1.16 0.00 0.00 179.01 178.42 1ur6 h LYS 133 N 0.28 0.68 0.08 2.33 3.64 -1.91 0.29 116.57 121.95 1ur6 h LYS 133 Ca 0.07 -0.04 -0.34 0.00 -1.27 0.00 0.00 60.65 59.06 1ur6 h LYS 133 Cb 0.19 -0.15 -0.03 0.00 -0.41 0.00 0.00 32.23 31.83 1ur6 h LYS 133 CO 0.00 0.45 -1.94 0.98 -2.27 0.00 0.00 179.45 176.68 1ur6 n TYR 134 N -4.47 1.12 -0.16 1.91 9.36 -0.71 -4.22 117.16 119.99 1ur6 n TYR 134 Ca 0.09 0.28 -0.07 0.00 3.32 0.00 0.00 57.90 61.52 1ur6 n TYR 134 Cb 0.21 -1.16 0.02 0.00 -0.63 0.00 0.00 39.34 37.77 1ur6 n TYR 134 CO 0.00 0.00 0.00 -0.91 0.22 0.00 0.00 176.86 176.17 1ur6 h ASN 135 N 0.05 0.54 -0.08 2.98 4.21 0.20 0.05 115.58 123.52 1ur6 h ASN 135 Ca -0.39 -0.01 0.02 0.00 1.21 0.00 0.00 56.30 57.13 1ur6 h ASN 135 Cb 2.03 -0.13 -0.00 0.00 -1.12 0.00 0.00 38.32 39.09 1ur6 h ASN 135 CO 0.08 0.39 0.06 0.08 -1.29 0.00 0.00 177.43 176.75 1ur6 h ARG 136 N 0.64 0.00 0.00 0.81 0.11 -0.61 -0.55 114.38 114.78 1ur6 h ARG 136 Ca 0.18 0.00 -0.31 0.00 0.10 0.00 0.00 59.98 59.95 1ur6 h ARG 136 Cb -0.07 0.00 -0.06 0.00 1.11 0.00 0.00 29.97 30.96 1ur6 h ARG 136 CO -0.04 0.00 -1.97 1.51 0.10 0.00 0.00 179.97 179.57 1ur6 n ILE 137 N -4.44 1.46 -0.10 0.08 0.13 -0.99 -3.98 119.36 111.51 1ur6 n ILE 137 Ca -0.01 -0.81 -0.12 0.00 -1.10 0.00 0.00 62.75 60.71 1ur6 n ILE 137 Cb 0.17 -0.76 -0.04 0.00 -0.84 0.00 0.00 39.64 38.17 1ur6 n ILE 137 CO 0.00 0.00 0.00 0.00 2.80 0.00 0.00 176.55 179.35 1ur6 h ALA 138 N 1.05 0.42 0.00 1.51 0.00 -0.41 0.11 119.26 121.94 1ur6 h ALA 138 Ca -0.38 -0.35 -0.01 0.00 0.00 0.00 0.00 54.91 54.17 1ur6 h ALA 138 Cb 2.06 -0.10 -0.00 0.00 0.00 0.00 0.00 17.79 19.75 1ur6 h ALA 138 CO 0.06 0.35 -0.05 0.07 0.00 0.00 0.00 179.25 179.67 1ur6 h ARG 139 N 0.40 0.00 0.04 0.00 0.11 -1.17 -1.97 114.38 111.80 1ur6 h ARG 139 Ca 0.06 0.00 -0.28 0.00 0.10 0.00 0.00 59.98 59.86 1ur6 h ARG 139 Cb 0.73 0.00 -0.03 0.00 1.11 0.00 0.00 29.97 31.78 1ur6 h ARG 139 CO 0.05 0.05 -1.54 -1.91 0.10 0.00 0.00 179.97 176.72 1ur6 n GLU 140 N -3.30 0.63 -0.21 0.08 4.07 -1.09 -3.67 120.64 117.15 1ur6 n GLU 140 Ca -0.01 0.46 -0.01 0.00 -0.06 0.00 0.00 57.16 57.54 1ur6 n GLU 140 Cb 0.23 -1.73 0.10 0.00 -0.06 0.00 0.00 31.44 29.98 1ur6 n GLU 140 CO 0.00 0.00 0.00 2.35 -0.06 0.00 0.00 177.13 179.42 1ur6 h TRP 141 N -0.63 0.55 -0.61 4.31 2.91 -0.62 0.77 115.95 122.63 1ur6 h TRP 141 Ca -0.38 0.03 -0.07 0.00 1.13 0.00 0.00 58.89 59.60 1ur6 h TRP 141 Cb 1.57 -0.15 -0.02 0.00 -0.51 0.00 0.00 29.16 30.04 1ur6 h TRP 141 CO 0.09 0.22 0.12 1.79 -1.03 0.00 0.00 178.44 179.63 1ur6 h THR 142 N 0.55 1.26 -0.34 2.65 1.35 -1.55 -1.27 112.91 115.56 1ur6 h THR 142 Ca 0.30 -0.97 -0.15 0.00 -0.55 0.00 0.00 66.41 65.04 1ur6 h THR 142 Cb 0.28 0.70 -0.01 0.00 -1.73 0.00 0.00 68.15 67.39 1ur6 h THR 142 CO -0.23 0.36 -0.38 -0.61 -0.25 0.00 0.00 175.52 174.40 1ur6 h GLN 143 N 0.91 0.80 0.00 4.72 4.15 -1.47 -1.80 115.11 122.43 1ur6 h GLN 143 Ca 0.19 -0.41 -0.08 0.00 0.77 0.00 0.00 58.65 59.12 1ur6 h GLN 143 Cb 0.40 0.01 -0.01 0.00 0.21 0.00 0.00 27.48 28.09 1ur6 h GLN 143 CO 0.01 1.04 -0.38 0.87 -1.93 0.00 0.00 178.83 178.44 1ur6 h LYS 144 N 0.66 0.00 -0.01 1.69 1.79 -0.73 -2.96 116.57 117.01 1ur6 h LYS 144 Ca 0.06 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.53 1ur6 h LYS 144 Cb 0.94 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.59 1ur6 h LYS 144 CO 0.09 0.38 -0.42 0.66 -1.08 0.00 0.00 179.45 179.07 1ur6 n TYR 145 N -3.43 0.00 -2.65 -1.35 4.02 -0.49 -4.63 117.16 108.62 1ur6 n TYR 145 Ca 0.00 0.00 -0.43 0.00 -0.01 0.00 0.00 57.90 57.46 1ur6 n TYR 145 Cb 0.55 -0.14 0.00 0.00 -0.02 0.00 0.00 39.34 39.73 1ur6 n TYR 145 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 176.86 175.85 1ur6 n ALA 146 N -0.92 3.65 1.13 -0.72 0.00 -0.69 -4.81 120.51 118.16 1ur6 n ALA 146 Ca 0.09 -3.94 0.13 0.00 0.00 0.00 0.00 53.44 49.72 1ur6 n ALA 146 Cb 0.36 -3.49 0.21 0.00 0.00 0.00 0.00 19.45 16.53 1ur6 n ALA 146 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 177.50 176.17