#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ise s ASP 4 N 0.00 6.47 0.45 1.61 2.15 -1.26 -4.91 116.67 121.17 3ise s ASP 4 Ca 0.00 2.77 0.11 0.00 0.43 0.00 0.00 52.55 55.87 3ise s ASP 4 Cb 0.00 -2.60 1.02 0.00 -0.30 0.00 0.00 42.92 41.04 3ise s ASP 4 CO 0.00 -0.90 2.06 0.50 -0.17 0.00 0.00 175.17 176.66 3ise h LYS 5 N 6.58 0.36 0.00 4.34 3.64 -1.99 -2.12 116.57 127.37 3ise h LYS 5 Ca -0.43 -0.02 -0.24 0.00 -1.27 0.00 0.00 60.65 58.69 3ise h LYS 5 Cb 1.20 -0.08 -0.04 0.00 -0.41 0.00 0.00 32.23 32.91 3ise h LYS 5 CO 0.92 0.24 -1.24 0.87 -2.27 0.00 0.00 179.45 177.97 3ise h LYS 6 N 0.37 0.00 -0.42 1.90 6.56 -1.99 -2.33 116.57 120.65 3ise h LYS 6 Ca 0.14 0.00 -0.01 0.00 -1.06 0.00 0.00 60.65 59.72 3ise h LYS 6 Cb 0.11 0.00 -0.02 0.00 -0.57 0.00 0.00 32.23 31.75 3ise h LYS 6 CO -0.03 0.82 0.23 0.28 -2.06 0.00 0.00 179.45 178.70 3ise h VAL 7 N 0.00 1.15 -0.36 0.50 2.07 -1.79 -0.01 116.25 117.81 3ise h VAL 7 Ca -0.10 -0.40 -0.04 0.00 0.82 0.00 0.00 66.70 66.98 3ise h VAL 7 Cb 1.85 0.65 -0.02 0.00 -1.52 0.00 0.00 31.29 32.25 3ise h VAL 7 CO 0.11 0.16 0.06 0.40 0.02 0.00 0.00 177.57 178.33 3ise h ILE 8 N 0.55 1.18 -0.14 4.57 2.04 -1.45 0.20 117.51 124.46 3ise h ILE 8 Ca 0.15 -0.66 -0.01 0.00 1.00 0.00 0.00 64.86 65.35 3ise h ILE 8 Cb 0.05 0.84 -0.01 0.00 -0.74 0.00 0.00 36.82 36.96 3ise h ILE 8 CO -0.02 0.23 0.07 1.56 0.00 0.00 0.00 178.15 179.99 3ise h GLN 9 N 0.52 0.21 -0.14 2.37 4.20 -0.83 -1.36 115.11 120.08 3ise h GLN 9 Ca 0.12 -0.03 0.00 0.00 0.06 0.00 0.00 58.65 58.80 3ise h GLN 9 Cb 0.24 -0.04 -0.01 0.00 0.30 0.00 0.00 27.48 27.98 3ise h GLN 9 CO 0.00 0.26 0.08 0.45 -0.67 0.00 0.00 178.83 178.95 3ise h HIS 10 N 0.10 0.15 -0.35 2.96 3.86 -0.40 0.14 115.15 121.61 3ise h HIS 10 Ca 0.05 0.00 0.07 0.00 -1.16 0.00 0.00 60.37 59.33 3ise h HIS 10 Cb 0.13 -0.05 -0.06 0.00 1.06 0.00 0.00 27.41 28.49 3ise h HIS 10 CO -0.03 0.09 -0.04 -0.07 0.86 0.00 0.00 177.93 178.74 3ise h LEU 11 N 0.17 -0.24 -1.64 2.43 3.38 -0.56 0.46 115.31 119.32 3ise h LEU 11 Ca 0.05 0.09 -0.03 0.00 0.09 0.00 0.00 57.88 58.09 3ise h LEU 11 Cb -0.01 0.18 -0.01 0.00 0.09 0.00 0.00 40.66 40.92 3ise h LEU 11 CO -0.02 -0.08 -0.09 0.78 0.09 0.00 0.00 178.44 179.12 3ise h ASN 12 N 0.05 0.11 -0.21 -0.43 2.35 -0.90 0.39 115.58 116.94 3ise h ASN 12 Ca 0.17 -0.02 -0.05 0.00 -0.55 0.00 0.00 56.30 55.86 3ise h ASN 12 Cb 0.25 -0.03 -0.01 0.00 0.05 0.00 0.00 38.32 38.58 3ise h ASN 12 CO -0.33 0.22 -0.05 0.50 -1.65 0.00 0.00 177.43 176.13 3ise h LYS 13 N 0.12 0.40 -0.59 0.81 3.64 0.22 -1.48 116.57 119.68 3ise h LYS 13 Ca 0.03 -0.15 -0.04 0.00 -1.27 0.00 0.00 60.65 59.22 3ise h LYS 13 Cb 0.23 -0.02 -0.03 0.00 -0.41 0.00 0.00 32.23 32.01 3ise h LYS 13 CO 0.01 0.64 0.21 0.82 -2.27 0.00 0.00 179.45 178.87 3ise h ILE 14 N 0.13 1.24 -0.81 2.00 1.08 0.44 -1.37 117.51 120.21 3ise h ILE 14 Ca 0.05 -0.77 0.13 0.00 -0.39 0.00 0.00 64.86 63.89 3ise h ILE 14 Cb 0.49 0.63 -0.06 0.00 -3.07 0.00 0.00 36.82 34.81 3ise h ILE 14 CO 0.02 0.29 0.53 0.25 -0.69 0.00 0.00 178.15 178.55 3ise h LEU 15 N 0.83 0.54 -0.56 1.44 5.85 -0.16 -0.98 115.31 122.27 3ise h LEU 15 Ca 0.19 0.03 -0.16 0.00 0.84 0.00 0.00 57.88 58.78 3ise h LEU 15 Cb 0.25 -0.08 -0.01 0.00 0.37 0.00 0.00 40.66 41.18 3ise h LEU 15 CO -0.01 0.29 -0.68 1.23 -0.34 0.00 0.00 178.44 178.93 3ise h GLY 16 N 0.58 0.22 1.03 3.75 0.00 -0.16 -0.60 103.07 107.89 3ise h GLY 16 Ca 0.39 -0.30 -0.14 0.00 0.00 0.00 0.00 47.33 47.28 3ise h GLY 16 CO -0.15 0.27 -0.37 3.43 0.00 0.00 0.00 176.54 179.72 3ise h ASN 17 N 0.14 0.84 -0.77 0.19 2.35 -0.79 -2.78 115.58 114.75 3ise h ASN 17 Ca -0.02 -0.49 0.01 0.00 -0.55 0.00 0.00 56.30 55.26 3ise h ASN 17 Cb 1.22 -0.24 -0.04 0.00 0.05 0.00 0.00 38.32 39.31 3ise h ASN 17 CO 0.10 1.17 0.51 -0.33 -1.65 0.00 0.00 177.43 177.23 3ise h GLU 18 N 0.54 1.00 -0.04 0.81 4.39 -0.92 -1.36 114.58 119.01 3ise h GLU 18 Ca 0.04 -0.06 -0.06 0.00 0.34 0.00 0.00 59.36 59.62 3ise h GLU 18 Cb 0.96 -0.23 -0.01 0.00 -0.10 0.00 0.00 28.75 29.37 3ise h GLU 18 CO 0.09 0.66 -0.24 -0.07 -1.16 0.00 0.00 179.01 178.29 3ise h LEU 19 N 1.03 0.06 -0.08 1.33 3.38 -0.99 -0.90 115.31 119.13 3ise h LEU 19 Ca 0.29 -0.01 -0.06 0.00 0.09 0.00 0.00 57.88 58.19 3ise h LEU 19 Cb -0.09 -0.02 0.00 0.00 0.09 0.00 0.00 40.66 40.65 3ise h LEU 19 CO -0.07 0.30 -0.19 0.40 0.09 0.00 0.00 178.44 178.97 3ise h ILE 20 N 0.06 1.41 -0.96 1.22 2.04 -1.23 -3.24 117.51 116.81 3ise h ILE 20 Ca 0.01 -1.51 0.08 0.00 1.00 0.00 0.00 64.86 64.44 3ise h ILE 20 Cb 0.45 2.19 -0.07 0.00 -0.74 0.00 0.00 36.82 38.65 3ise h ILE 20 CO 0.03 0.43 0.61 0.00 0.00 0.00 0.00 178.15 179.22 3ise h ALA 21 N 0.49 1.36 0.44 1.87 0.00 -0.10 0.58 119.26 123.89 3ise h ALA 21 Ca -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.89 3ise h ALA 21 Cb 0.78 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 18.29 3ise h ALA 21 CO 0.04 0.34 -0.41 0.82 0.00 0.00 0.00 179.25 180.05 3ise h ILE 22 N 1.07 0.18 -0.34 0.00 2.04 -1.28 0.25 117.51 119.44 3ise h ILE 22 Ca 0.43 0.00 -0.14 0.00 1.00 0.00 0.00 64.86 66.15 3ise h ILE 22 Cb 0.24 0.18 -0.01 0.00 -0.74 0.00 0.00 36.82 36.50 3ise h ILE 22 CO -0.20 0.00 -0.32 0.78 0.00 0.00 0.00 178.15 178.41 3ise h ASN 23 N -0.86 0.87 -0.00 1.72 4.21 -1.50 0.14 115.58 120.17 3ise h ASN 23 Ca -0.04 -0.46 0.01 0.00 1.21 0.00 0.00 56.30 57.01 3ise h ASN 23 Cb 0.75 -0.25 -0.01 0.00 -1.12 0.00 0.00 38.32 37.69 3ise h ASN 23 CO -0.04 1.16 -0.06 -0.61 -1.29 0.00 0.00 177.43 176.59 3ise h GLN 24 N 0.60 -0.10 -0.05 0.81 4.15 -0.86 -1.70 115.11 117.95 3ise h GLN 24 Ca 0.06 0.01 -0.14 0.00 0.77 0.00 0.00 58.65 59.35 3ise h GLN 24 Cb 0.90 0.02 -0.01 0.00 0.21 0.00 0.00 27.48 28.60 3ise h GLN 24 CO 0.08 -0.07 -0.59 1.88 -1.93 0.00 0.00 178.83 178.21 3ise h TYR 25 N -0.10 0.23 -0.22 3.99 0.05 -0.40 -1.83 116.97 118.69 3ise h TYR 25 Ca 0.02 -0.08 -0.17 0.00 0.05 0.00 0.00 58.73 58.55 3ise h TYR 25 Cb 0.13 -0.04 -0.00 0.00 1.01 0.00 0.00 36.73 37.83 3ise h TYR 25 CO -0.13 0.72 -0.56 0.35 -1.05 0.00 0.00 178.16 177.49 3ise h PHE 26 N 0.13 0.85 -0.16 4.88 3.04 -0.67 -1.11 116.94 123.91 3ise h PHE 26 Ca -0.00 -0.31 -0.04 0.00 3.98 0.00 0.00 57.97 61.60 3ise h PHE 26 Cb 1.07 -0.16 -0.00 0.00 2.56 0.00 0.00 35.95 39.42 3ise h PHE 26 CO 0.02 1.08 -0.06 1.25 -2.02 0.00 0.00 178.31 178.58 3ise h LEU 27 N 0.52 0.33 -0.65 0.59 5.85 -1.24 -2.41 115.31 118.29 3ise h LEU 27 Ca 0.01 -0.39 0.08 0.00 0.84 0.00 0.00 57.88 58.42 3ise h LEU 27 Cb 1.14 -0.09 -0.06 0.00 0.37 0.00 0.00 40.66 42.01 3ise h LEU 27 CO 0.11 0.64 0.32 0.45 -0.34 0.00 0.00 178.44 179.62 3ise h HIS 28 N 0.01 0.57 -0.80 1.25 3.86 -1.31 -0.76 115.15 117.97 3ise h HIS 28 Ca 0.04 0.03 0.14 0.00 -1.16 0.00 0.00 60.37 59.42 3ise h HIS 28 Cb 0.51 -0.16 -0.09 0.00 1.06 0.00 0.00 27.41 28.72 3ise h HIS 28 CO 0.06 0.23 0.37 1.03 0.86 0.00 0.00 177.93 180.47 3ise h SER 29 N 0.57 0.40 1.44 2.45 0.87 -1.03 0.82 113.55 119.06 3ise h SER 29 Ca 0.31 0.10 -0.06 0.00 -1.23 0.00 0.00 61.79 60.91 3ise h SER 29 Cb 0.29 0.05 -0.01 0.00 -0.44 0.00 0.00 62.40 62.29 3ise h SER 29 CO -0.24 0.16 -0.58 0.03 -0.53 0.00 0.00 176.83 175.66 3ise h ARG 30 N 0.53 0.00 -0.13 2.24 -0.00 -0.84 -2.02 114.38 114.14 3ise h ARG 30 Ca 0.44 0.00 -0.08 0.00 -0.50 0.00 0.00 59.98 59.84 3ise h ARG 30 Cb 0.65 0.00 -0.00 0.00 0.00 0.00 0.00 29.97 30.62 3ise h ARG 30 CO -0.38 0.21 -0.23 0.52 0.00 0.00 0.00 179.97 180.09 3ise h MET 31 N 0.00 0.39 -0.73 0.04 2.86 -0.01 -1.18 114.93 116.29 3ise h MET 31 Ca -0.03 -0.24 -0.02 0.00 -2.06 0.00 0.00 59.70 57.35 3ise h MET 31 Cb 1.22 0.03 -0.03 0.00 0.06 0.00 0.00 31.60 32.87 3ise h MET 31 CO 0.03 0.83 0.36 -1.49 1.06 0.00 0.00 176.91 177.70 3ise h TRP 32 N -0.01 1.05 -0.50 -0.22 6.55 -0.86 -0.69 115.95 121.27 3ise h TRP 32 Ca 0.01 -0.05 0.00 0.00 0.95 0.00 0.00 58.89 59.81 3ise h TRP 32 Cb 0.80 -0.33 -0.02 0.00 -0.86 0.00 0.00 29.16 28.75 3ise h TRP 32 CO 0.10 0.76 0.32 -0.91 -1.05 0.00 0.00 178.44 177.66 3ise h ASN 33 N 1.02 0.58 -0.66 -3.49 -0.26 -1.31 -1.34 115.58 110.13 3ise h ASN 33 Ca 0.25 -0.03 -0.02 0.00 -0.56 0.00 0.00 56.30 55.94 3ise h ASN 33 Cb 0.10 -0.15 -0.03 0.00 -1.06 0.00 0.00 38.32 37.18 3ise h ASN 33 CO -0.03 0.44 0.35 -0.78 -1.06 0.00 0.00 177.43 176.35 3ise h ASP 34 N 0.67 0.85 0.12 5.81 3.58 -0.72 0.10 116.42 126.83 3ise h ASP 34 Ca 0.18 -0.07 0.00 0.00 0.42 0.00 0.00 57.03 57.56 3ise h ASP 34 Cb -0.05 -0.22 0.00 0.00 1.72 0.00 0.00 39.33 40.78 3ise h ASP 34 CO -0.04 0.70 0.00 0.79 -2.88 0.00 0.00 179.24 177.81 3ise n TRP 35 N -4.36 0.00 -1.03 0.28 8.01 -0.31 -4.88 117.44 115.15 3ise n TRP 35 Ca 0.07 0.00 -0.01 0.00 -1.31 0.00 0.00 57.50 56.25 3ise n TRP 35 Cb 0.11 -0.08 -0.00 0.00 -2.01 0.00 0.00 31.31 29.33 3ise n TRP 35 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.69 177.09 3ise n GLY 36 N 0.50 0.49 3.21 6.99 0.00 0.36 -4.95 105.19 111.78 3ise n GLY 36 Ca 0.15 -0.29 -0.43 0.00 0.00 0.00 0.00 46.02 45.45 3ise n GLY 36 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 3ise n LEU 37 N -0.11 5.84 0.13 0.99 4.77 -0.57 -4.53 117.00 123.53 3ise n LEU 37 Ca -0.01 -4.62 -0.02 0.00 -0.03 0.00 0.00 56.01 51.33 3ise n LEU 37 Cb 0.08 -1.54 0.16 0.00 -2.33 0.00 0.00 43.42 39.79 3ise n LEU 37 CO 0.01 1.07 0.48 0.11 -1.33 0.00 0.00 177.39 177.74 3ise h LYS 38 N 6.48 0.02 -0.24 3.23 1.57 -0.23 -2.33 116.57 125.07 3ise h LYS 38 Ca 0.33 -0.02 -0.07 0.00 -1.87 0.00 0.00 60.65 59.03 3ise h LYS 38 Cb 0.77 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 33.07 3ise h LYS 38 CO 1.37 0.64 -0.11 -0.09 -0.57 0.00 0.00 179.45 180.69 3ise h ARG 39 N 0.02 0.50 -0.53 3.15 2.43 -1.22 -1.15 114.38 117.58 3ise h ARG 39 Ca -0.01 -0.22 0.02 0.00 -0.81 0.00 0.00 59.98 58.96 3ise h ARG 39 Cb 1.11 -0.02 -0.03 0.00 -0.42 0.00 0.00 29.97 30.61 3ise h ARG 39 CO 0.08 0.76 0.33 -0.07 -1.51 0.00 0.00 179.97 179.57 3ise h LEU 40 N 0.23 0.55 -0.37 3.80 3.38 -1.60 -2.30 115.31 118.99 3ise h LEU 40 Ca 0.06 -0.00 0.08 0.00 0.09 0.00 0.00 57.88 58.10 3ise h LEU 40 Cb 0.61 -0.12 -0.09 0.00 0.09 0.00 0.00 40.66 41.15 3ise h LEU 40 CO 0.03 0.39 -0.32 1.23 0.09 0.00 0.00 178.44 179.86 3ise h GLY 41 N 0.66 -0.26 1.08 0.83 0.00 -1.08 -0.20 103.07 104.10 3ise h GLY 41 Ca 0.21 0.41 -0.10 0.00 0.00 0.00 0.00 47.33 47.84 3ise h GLY 41 CO -0.08 -0.21 -0.07 0.00 0.00 0.00 0.00 176.54 176.19 3ise h ALA 42 N 0.73 0.75 -0.11 3.60 0.00 -1.14 0.97 119.26 124.06 3ise h ALA 42 Ca 0.17 -0.33 -0.00 0.00 0.00 0.00 0.00 54.91 54.74 3ise h ALA 42 Cb 0.54 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 18.12 3ise h ALA 42 CO -0.52 0.63 0.06 1.25 0.00 0.00 0.00 179.25 180.67 3ise h HIS 43 N 0.89 0.16 -0.76 0.00 6.17 -0.98 -1.91 115.15 118.71 3ise h HIS 43 Ca 0.15 -0.00 0.02 0.00 0.71 0.00 0.00 60.37 61.25 3ise h HIS 43 Cb 0.63 -0.05 -0.04 0.00 2.52 0.00 0.00 27.41 30.46 3ise h HIS 43 CO 0.04 0.19 0.49 1.49 0.71 0.00 0.00 177.93 180.85 3ise h GLU 44 N 0.08 0.94 -0.88 5.26 4.57 -0.75 -0.98 114.58 122.82 3ise h GLU 44 Ca 0.04 -0.06 0.19 0.00 -1.18 0.00 0.00 59.36 58.35 3ise h GLU 44 Cb 0.08 -0.21 -0.11 0.00 -0.16 0.00 0.00 28.75 28.35 3ise h GLU 44 CO -0.01 0.62 0.43 -0.92 -1.18 0.00 0.00 179.01 177.96 3ise h TYR 45 N 0.97 0.74 0.00 0.92 3.20 -0.31 -1.14 116.97 121.35 3ise h TYR 45 Ca 0.30 0.04 -0.12 0.00 3.14 0.00 0.00 58.73 62.08 3ise h TYR 45 Cb -0.02 -0.19 -0.02 0.00 1.54 0.00 0.00 36.73 38.04 3ise h TYR 45 CO -0.03 0.08 -0.59 0.45 -1.64 0.00 0.00 178.16 176.43 3ise h HIS 46 N 0.53 0.00 -0.47 -3.82 3.86 -0.41 -2.23 115.15 112.60 3ise h HIS 46 Ca 0.52 0.00 -0.01 0.00 -1.16 0.00 0.00 60.37 59.72 3ise h HIS 46 Cb 0.87 0.00 -0.02 0.00 1.06 0.00 0.00 27.41 29.32 3ise h HIS 46 CO -0.10 0.59 0.26 0.93 0.86 0.00 0.00 177.93 180.46 3ise h GLU 47 N 0.00 0.66 0.14 2.45 4.39 -0.81 -0.80 114.58 120.61 3ise h GLU 47 Ca -0.01 -0.08 0.00 0.00 0.34 0.00 0.00 59.36 59.62 3ise h GLU 47 Cb 1.10 -0.13 -0.01 0.00 -0.10 0.00 0.00 28.75 29.61 3ise h GLU 47 CO 0.08 0.52 -0.12 1.03 -1.16 0.00 0.00 179.01 179.36 3ise h SER 48 N 0.62 -0.30 -0.83 1.42 0.87 -1.02 -1.82 113.55 112.48 3ise h SER 48 Ca 0.17 0.03 0.07 0.00 -1.23 0.00 0.00 61.79 60.82 3ise h SER 48 Cb 0.05 0.10 -0.06 0.00 -0.44 0.00 0.00 62.40 62.05 3ise h SER 48 CO -0.03 -0.18 0.50 0.40 -0.53 0.00 0.00 176.83 176.99 3ise h ILE 49 N -0.27 1.00 -0.27 2.23 1.08 -1.38 -1.15 117.51 118.74 3ise h ILE 49 Ca -0.00 -0.31 0.03 0.00 -0.39 0.00 0.00 64.86 64.19 3ise h ILE 49 Cb 0.25 0.02 -0.01 0.00 -3.07 0.00 0.00 36.82 34.01 3ise h ILE 49 CO -0.01 0.16 0.18 0.44 -0.69 0.00 0.00 178.15 178.23 3ise h ASP 50 N 0.90 0.19 0.84 1.72 3.32 -0.41 -1.96 116.42 121.01 3ise h ASP 50 Ca 0.37 -0.00 -0.24 0.00 0.02 0.00 0.00 57.03 57.19 3ise h ASP 50 Cb 0.22 -0.04 -0.03 0.00 0.22 0.00 0.00 39.33 39.70 3ise h ASP 50 CO -0.19 0.13 -1.21 -0.33 -1.72 0.00 0.00 179.24 175.92 3ise h GLU 51 N 0.22 0.02 -0.47 3.56 4.39 -0.51 -2.68 114.58 119.10 3ise h GLU 51 Ca 0.11 -0.03 0.07 0.00 0.34 0.00 0.00 59.36 59.86 3ise h GLU 51 Cb 0.19 0.01 -0.03 0.00 -0.10 0.00 0.00 28.75 28.82 3ise h GLU 51 CO -0.02 0.88 0.32 0.52 -1.16 0.00 0.00 179.01 179.55 3ise h MET 52 N 0.00 0.33 0.23 2.33 2.86 -0.51 -0.48 114.93 119.69 3ise h MET 52 Ca -0.09 -0.02 -0.33 0.00 -2.06 0.00 0.00 59.70 57.20 3ise h MET 52 Cb 1.85 -0.07 0.04 0.00 0.06 0.00 0.00 31.60 33.47 3ise h MET 52 CO 0.12 0.22 -1.44 0.87 1.06 0.00 0.00 176.91 177.74 3ise h LYS 53 N 0.34 0.53 -0.83 1.72 1.57 -1.20 -2.61 116.57 116.08 3ise h LYS 53 Ca 0.21 -0.88 0.06 0.00 -1.87 0.00 0.00 60.65 58.17 3ise h LYS 53 Cb 0.40 0.32 -0.06 0.00 0.08 0.00 0.00 32.23 32.97 3ise h LYS 53 CO -0.05 1.42 0.51 0.45 -0.57 0.00 0.00 179.45 181.21 3ise h HIS 54 N 0.16 0.94 -0.19 -1.35 3.86 -1.20 -2.11 115.15 115.25 3ise h HIS 54 Ca -0.24 0.03 0.01 0.00 -1.16 0.00 0.00 60.37 59.01 3ise h HIS 54 Cb 2.13 -0.30 -0.02 0.00 1.06 0.00 0.00 27.41 30.28 3ise h HIS 54 CO 0.12 0.48 0.08 0.00 0.86 0.00 0.00 177.93 179.47 3ise h ALA 55 N 1.39 0.22 -1.00 2.45 0.00 -1.02 -1.29 119.26 120.02 3ise h ALA 55 Ca 0.36 0.01 0.04 0.00 0.00 0.00 0.00 54.91 55.32 3ise h ALA 55 Cb 0.16 -0.02 -0.06 0.00 0.00 0.00 0.00 17.79 17.88 3ise h ALA 55 CO -0.17 -0.34 0.65 0.22 0.00 0.00 0.00 179.25 179.62 3ise h ASP 56 N 0.19 1.08 0.02 0.00 3.58 -1.30 -0.55 116.42 119.44 3ise h ASP 56 Ca 0.08 -0.01 -0.17 0.00 0.42 0.00 0.00 57.03 57.35 3ise h ASP 56 Cb 0.03 -0.24 -0.00 0.00 1.72 0.00 0.00 39.33 40.83 3ise h ASP 56 CO -0.06 0.73 -0.58 0.11 -2.88 0.00 0.00 179.24 176.56 3ise h LYS 57 N 1.25 0.57 -0.30 0.28 1.57 -0.66 0.76 116.57 120.04 3ise h LYS 57 Ca 0.40 -0.38 -0.03 0.00 -1.87 0.00 0.00 60.65 58.77 3ise h LYS 57 Cb 0.03 0.05 -0.01 0.00 0.08 0.00 0.00 32.23 32.37 3ise h LYS 57 CO -0.13 0.99 0.06 -0.07 -0.57 0.00 0.00 179.45 179.73 3ise h LEU 58 N 0.43 0.47 -0.39 2.94 3.38 -0.88 -2.18 115.31 119.08 3ise h LEU 58 Ca 0.00 -0.24 0.03 0.00 0.09 0.00 0.00 57.88 57.76 3ise h LEU 58 Cb 1.13 -0.12 -0.03 0.00 0.09 0.00 0.00 40.66 41.73 3ise h LEU 58 CO 0.11 0.59 0.20 0.40 0.09 0.00 0.00 178.44 179.83 3ise h ILE 59 N 0.33 0.99 -0.76 1.22 2.04 -0.90 0.21 117.51 120.63 3ise h ILE 59 Ca 0.09 -0.14 0.04 0.00 1.00 0.00 0.00 64.86 65.86 3ise h ILE 59 Cb 0.31 0.54 -0.04 0.00 -0.74 0.00 0.00 36.82 36.89 3ise h ILE 59 CO 0.00 0.08 0.50 -0.33 0.00 0.00 0.00 178.15 178.40 3ise h GLU 60 N 0.41 0.87 0.07 2.37 5.08 -0.67 -1.44 114.58 121.28 3ise h GLU 60 Ca 0.17 -0.05 -0.18 0.00 -1.00 0.00 0.00 59.36 58.29 3ise h GLU 60 Cb 0.06 -0.20 0.02 0.00 0.50 0.00 0.00 28.75 29.13 3ise h GLU 60 CO -0.11 0.58 -0.74 -0.09 -1.00 0.00 0.00 179.01 177.65 3ise h ARG 61 N 0.90 0.38 0.20 2.33 9.65 -0.85 -0.69 114.38 126.31 3ise h ARG 61 Ca 0.31 -0.50 0.01 0.00 -1.10 0.00 0.00 59.98 58.70 3ise h ARG 61 Cb 0.11 0.16 -0.03 0.00 -1.39 0.00 0.00 29.97 28.82 3ise h ARG 61 CO -0.10 1.18 -0.35 0.82 2.80 0.00 0.00 179.97 184.33 3ise h ILE 62 N -0.19 0.27 -0.90 1.20 2.04 -0.26 0.22 117.51 119.89 3ise h ILE 62 Ca -0.11 0.00 0.13 0.00 1.00 0.00 0.00 64.86 65.88 3ise h ILE 62 Cb 1.50 0.27 -0.09 0.00 -0.74 0.00 0.00 36.82 37.76 3ise h ILE 62 CO 0.14 0.00 0.52 -0.07 0.00 0.00 0.00 178.15 178.75 3ise h LEU 63 N -0.63 0.72 -0.93 1.44 4.07 -1.33 -0.80 115.31 117.84 3ise h LEU 63 Ca 0.01 0.07 -0.07 0.00 0.08 0.00 0.00 57.88 57.96 3ise h LEU 63 Cb 0.63 -0.07 -0.02 0.00 1.08 0.00 0.00 40.66 42.28 3ise h LEU 63 CO -0.15 0.36 -0.03 0.15 -1.08 0.00 0.00 178.44 177.68 3ise h PHE 64 N 0.80 0.80 -0.01 1.13 3.57 0.23 -0.50 116.94 122.96 3ise h PHE 64 Ca 0.47 -0.12 0.00 0.00 3.53 0.00 0.00 57.97 61.85 3ise h PHE 64 Cb 0.54 -0.22 0.00 0.00 2.79 0.00 0.00 35.95 39.06 3ise h PHE 64 CO -0.05 0.76 0.00 1.28 -2.23 0.00 0.00 178.31 178.07 3ise n LEU 65 N -4.21 0.06 -1.50 0.59 4.77 0.64 -4.90 117.00 112.45 3ise n LEU 65 Ca 0.02 -0.03 -0.10 0.00 -0.03 0.00 0.00 56.01 55.88 3ise n LEU 65 Cb 0.31 -0.00 0.02 0.00 -2.33 0.00 0.00 43.42 41.41 3ise n LEU 65 CO 0.41 0.01 0.01 -0.62 -1.33 0.00 0.00 177.39 175.88 3ise n GLU 66 N -0.70 -2.31 -2.60 3.23 1.02 -0.20 -3.79 120.64 115.30 3ise n GLU 66 Ca 0.12 0.39 -0.14 0.00 -0.02 0.00 0.00 57.16 57.51 3ise n GLU 66 Cb 0.06 -4.17 0.01 0.00 -0.02 0.00 0.00 31.44 27.33 3ise n GLU 66 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 3ise n GLY 67 N -1.09 2.56 3.13 0.62 0.00 -0.72 -4.99 105.19 104.70 3ise n GLY 67 Ca -0.04 -2.22 -0.34 0.00 0.00 0.00 0.00 46.02 43.41 3ise n GLY 67 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3ise s LEU 68 N 0.00 4.16 0.19 0.99 1.43 -1.26 -4.24 118.68 119.96 3ise s LEU 68 Ca 0.24 -1.52 -0.33 0.00 -1.03 0.00 0.00 54.13 51.49 3ise s LEU 68 Cb -0.02 -1.70 -0.14 0.00 0.03 0.00 0.00 46.19 44.36 3ise s LEU 68 CO 0.15 -0.31 1.42 -2.65 0.23 0.00 0.00 176.35 175.19 3ise n PRO 69 N 4.55 1.88 -3.33 1.29 -0.02 -1.26 -4.91 135.00 133.19 3ise n PRO 69 Ca -0.09 0.67 -0.46 0.00 -2.02 0.00 0.00 63.50 61.60 3ise n PRO 69 Cb 0.43 -2.34 -0.06 0.00 -0.02 0.00 0.00 33.50 31.51 3ise n PRO 69 CO 0.00 0.00 0.00 1.21 1.98 0.00 0.00 175.50 178.69 3ise s ASN 70 N 0.45 6.16 -0.05 2.55 3.84 -1.26 -4.90 114.94 121.73 3ise s ASN 70 Ca 0.73 -1.73 0.14 0.00 0.21 0.00 0.00 52.86 52.22 3ise s ASN 70 Cb -0.71 -2.20 0.46 0.00 -0.55 0.00 0.00 41.25 38.25 3ise s ASN 70 CO 0.46 -0.82 1.38 0.18 -2.79 0.00 0.00 177.10 175.51 3ise n LEU 71 N 5.23 3.53 0.01 3.21 4.32 -1.26 -4.61 117.00 127.43 3ise n LEU 71 Ca -0.14 -2.25 -0.14 0.00 -0.02 0.00 0.00 56.01 53.46 3ise n LEU 71 Cb 0.41 -0.38 -0.14 0.00 -1.62 0.00 0.00 43.42 41.69 3ise n LEU 71 CO 0.53 0.77 -0.53 -0.61 -1.22 0.00 0.00 177.39 176.33 3ise h GLN 72 N 2.61 0.14 -5.28 3.23 5.75 -2.01 -3.44 115.11 116.10 3ise h GLN 72 Ca 0.00 -0.23 -0.66 0.00 -0.15 0.00 0.00 58.65 57.60 3ise h GLN 72 Cb 1.01 0.09 -0.16 0.00 1.07 0.00 0.00 27.48 29.48 3ise h GLN 72 CO 0.08 0.87 0.06 -0.51 -2.65 0.00 0.00 178.83 176.68 3ise s ASP 73 N -6.61 6.29 -0.33 -0.69 1.01 -1.26 -5.03 116.67 110.06 3ise s ASP 73 Ca -0.10 -0.45 -0.09 0.00 0.71 0.00 0.00 52.55 52.61 3ise s ASP 73 Cb 0.07 -2.30 0.01 0.00 1.01 0.00 0.00 42.92 41.71 3ise s ASP 73 CO 0.82 -0.76 0.15 -0.22 0.21 0.00 0.00 175.17 175.37 3ise s LEU 74 N 2.69 4.25 0.00 1.23 2.96 -1.26 -4.95 118.68 123.60 3ise s LEU 74 Ca 0.20 -0.70 0.00 0.00 -0.22 0.00 0.00 54.13 53.41 3ise s LEU 74 Cb -0.15 -1.99 0.00 0.00 0.50 0.00 0.00 46.19 44.56 3ise s LEU 74 CO 0.17 -0.25 0.00 0.61 -1.32 0.00 0.00 176.35 175.56 3ise n GLY 75 N 4.96 -1.88 3.53 7.98 0.00 -1.26 -4.94 105.19 113.58 3ise n GLY 75 Ca -0.13 -1.22 -0.42 0.00 0.00 0.00 0.00 46.02 44.25 3ise n GLY 75 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3ise s LYS 76 N 0.00 3.42 -0.34 1.61 2.47 -1.26 -4.99 119.74 120.64 3ise s LYS 76 Ca 0.00 -0.37 -0.29 0.00 -1.56 0.00 0.00 55.97 53.76 3ise s LYS 76 Cb 0.00 -3.88 -0.01 0.00 -1.46 0.00 0.00 37.83 32.49 3ise s LYS 76 CO 0.00 -0.77 1.53 -0.51 0.16 0.00 0.00 175.35 175.76 3ise s LEU 77 N 2.40 3.66 -1.06 5.43 1.02 -1.26 -4.98 118.68 123.90 3ise s LEU 77 Ca 0.18 1.15 -0.22 0.00 0.02 0.00 0.00 54.13 55.25 3ise s LEU 77 Cb -0.16 -3.53 0.04 0.00 0.02 0.00 0.00 46.19 42.56 3ise s LEU 77 CO 0.15 -1.42 1.57 -0.76 0.02 0.00 0.00 176.35 175.91 3ise s LEU 78 N 5.60 3.50 -0.15 1.79 1.43 -1.26 -5.00 118.68 124.59 3ise s LEU 78 Ca 0.67 -1.52 -0.21 0.00 -1.03 0.00 0.00 54.13 52.04 3ise s LEU 78 Cb -0.18 -2.57 -0.03 0.00 0.03 0.00 0.00 46.19 43.43 3ise s LEU 78 CO 0.31 -1.65 0.61 -0.63 0.23 0.00 0.00 176.35 175.22 3ise s ILE 79 N 5.65 5.06 0.76 -0.59 -1.09 -1.26 -4.67 121.20 125.06 3ise s ILE 79 Ca 0.51 1.20 -0.11 0.00 -2.23 0.00 0.00 60.65 60.01 3ise s ILE 79 Cb -0.00 -3.94 0.06 0.00 -1.58 0.00 0.00 42.46 36.99 3ise s ILE 79 CO -0.05 0.19 1.14 -0.83 -1.23 0.00 0.00 174.94 174.15 3ise s GLY 80 N 0.99 1.61 0.00 6.18 0.00 -1.26 -4.98 107.32 109.86 3ise s GLY 80 Ca 0.30 -0.57 0.06 0.00 0.00 0.00 0.00 44.72 44.52 3ise s GLY 80 CO 0.12 -0.13 0.32 1.18 0.00 0.00 0.00 173.10 174.59 3ise n GLU 81 N -3.17 4.31 -4.10 2.90 1.02 -1.26 -4.82 120.64 115.51 3ise n GLU 81 Ca 0.08 -0.13 -0.12 0.00 -0.02 0.00 0.00 57.16 56.96 3ise n GLU 81 Cb 0.60 -0.83 -0.06 0.00 -0.02 0.00 0.00 31.44 31.12 3ise n GLU 81 CO 0.00 0.00 0.00 0.54 1.18 0.00 0.00 177.13 178.85 3ise s ASN 82 N -1.41 0.36 0.15 1.62 2.20 -1.26 -5.06 114.94 111.54 3ise s ASN 82 Ca 0.03 -1.27 -0.17 0.00 -0.94 0.00 0.00 52.86 50.51 3ise s ASN 82 Cb 0.05 0.55 0.01 0.00 -2.00 0.00 0.00 41.25 39.86 3ise s ASN 82 CO 0.22 -1.09 1.78 0.74 -2.94 0.00 0.00 177.10 175.80 3ise h THR 83 N 2.31 1.00 -0.19 0.54 2.02 -1.99 -0.70 112.91 115.91 3ise h THR 83 Ca -0.29 -0.12 -0.03 0.00 0.77 0.00 0.00 66.41 66.73 3ise h THR 83 Cb 1.25 0.61 -0.01 0.00 -1.74 0.00 0.00 68.15 68.26 3ise h THR 83 CO 0.41 0.07 -0.02 -0.61 0.37 0.00 0.00 175.52 175.74 3ise h GLN 84 N 0.36 0.27 0.00 6.66 4.15 -1.99 -1.62 115.11 122.95 3ise h GLN 84 Ca 0.13 -0.04 -0.20 0.00 0.77 0.00 0.00 58.65 59.32 3ise h GLN 84 Cb 0.03 -0.05 0.02 0.00 0.21 0.00 0.00 27.48 27.69 3ise h GLN 84 CO -0.08 0.32 -0.77 0.93 -1.93 0.00 0.00 178.83 177.30 3ise h GLU 85 N 0.27 0.51 -0.57 1.69 5.08 -1.75 -2.34 114.58 117.47 3ise h GLU 85 Ca 0.06 -0.56 0.04 0.00 -1.00 0.00 0.00 59.36 57.90 3ise h GLU 85 Cb 0.22 0.16 -0.04 0.00 0.50 0.00 0.00 28.75 29.59 3ise h GLU 85 CO 0.01 1.19 0.33 0.52 -1.00 0.00 0.00 179.01 180.05 3ise h MET 86 N 0.06 0.61 -0.58 2.33 2.86 -0.84 0.88 114.93 120.25 3ise h MET 86 Ca -0.10 -0.04 -0.10 0.00 -2.06 0.00 0.00 59.70 57.41 3ise h MET 86 Cb 1.46 -0.14 -0.02 0.00 0.06 0.00 0.00 31.60 32.96 3ise h MET 86 CO 0.15 0.41 -0.02 -0.07 1.06 0.00 0.00 176.91 178.44 3ise h LEU 87 N 0.63 1.03 -0.62 1.22 3.38 -1.36 -0.74 115.31 118.84 3ise h LEU 87 Ca 0.24 -0.31 -0.14 0.00 0.09 0.00 0.00 57.88 57.76 3ise h LEU 87 Cb 0.08 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 40.54 3ise h LEU 87 CO -0.13 1.09 -0.37 -0.61 0.09 0.00 0.00 178.44 178.52 3ise h GLN 88 N 0.93 0.67 -0.50 1.13 5.75 -0.62 -1.85 115.11 120.62 3ise h GLN 88 Ca 0.16 -0.33 -0.04 0.00 -0.15 0.00 0.00 58.65 58.29 3ise h GLN 88 Cb 0.58 0.00 -0.02 0.00 1.07 0.00 0.00 27.48 29.11 3ise h GLN 88 CO 0.03 0.93 0.14 0.00 -2.65 0.00 0.00 178.83 177.29 3ise h ASP 90 N 0.67 0.77 -0.31 0.00 3.32 -1.03 -1.58 116.42 118.26 3ise h ASP 90 Ca 0.16 -0.00 -0.03 0.00 0.02 0.00 0.00 57.03 57.18 3ise h ASP 90 Cb 0.30 -0.17 -0.01 0.00 0.22 0.00 0.00 39.33 39.67 3ise h ASP 90 CO -0.00 0.53 0.08 0.25 -1.72 0.00 0.00 179.24 178.38 3ise h LEU 91 N 0.92 0.47 -0.87 1.55 5.85 -1.09 -1.76 115.31 120.38 3ise h LEU 91 Ca 0.30 -0.23 0.01 0.00 0.84 0.00 0.00 57.88 58.81 3ise h LEU 91 Cb 0.02 -0.12 -0.04 0.00 0.37 0.00 0.00 40.66 40.89 3ise h LEU 91 CO -0.11 0.58 0.58 0.78 -0.34 0.00 0.00 178.44 179.92 3ise h ASN 92 N 0.35 1.00 -0.03 1.25 2.35 -0.89 0.63 115.58 120.24 3ise h ASN 92 Ca 0.10 -0.02 0.01 0.00 -0.55 0.00 0.00 56.30 55.84 3ise h ASN 92 Cb 0.28 -0.25 -0.01 0.00 0.05 0.00 0.00 38.32 38.40 3ise h ASN 92 CO 0.00 0.72 -0.03 0.25 -1.65 0.00 0.00 177.43 176.72 3ise h LEU 93 N 1.18 -0.09 -1.61 1.61 5.85 -1.07 -2.07 115.31 119.10 3ise h LEU 93 Ca 0.32 0.02 -0.04 0.00 0.84 0.00 0.00 57.88 59.02 3ise h LEU 93 Cb -0.13 0.05 -0.01 0.00 0.37 0.00 0.00 40.66 40.94 3ise h LEU 93 CO -0.07 -0.04 -0.21 -0.33 -0.34 0.00 0.00 178.44 177.44 3ise h GLU 94 N -0.04 0.00 -0.00 1.25 4.39 -0.57 0.24 114.58 119.85 3ise h GLU 94 Ca 0.02 0.00 -0.12 0.00 0.34 0.00 0.00 59.36 59.60 3ise h GLU 94 Cb 0.08 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 28.71 3ise h GLU 94 CO -0.06 0.21 -0.58 -0.07 -1.16 0.00 0.00 179.01 177.36 3ise h LEU 95 N 0.00 0.00 0.02 1.33 3.38 -0.57 -0.21 115.31 119.27 3ise h LEU 95 Ca -0.00 -0.00 -0.27 0.00 0.09 0.00 0.00 57.88 57.69 3ise h LEU 95 Cb 0.42 -0.00 0.02 0.00 0.09 0.00 0.00 40.66 41.19 3ise h LEU 95 CO 0.03 0.58 -1.12 0.50 0.09 0.00 0.00 178.44 178.52 3ise h LYS 96 N 0.00 0.61 0.14 1.13 1.63 -0.37 -3.13 116.57 116.59 3ise h LYS 96 Ca -0.01 -0.73 -0.01 0.00 -0.85 0.00 0.00 60.65 59.06 3ise h LYS 96 Cb 1.02 0.22 0.00 0.00 -0.60 0.00 0.00 32.23 32.88 3ise h LYS 96 CO 0.08 1.31 -0.07 0.00 -3.45 0.00 0.00 179.45 177.32 3ise h ALA 97 N 0.42 -0.19 -1.03 5.00 0.00 -0.48 -2.60 119.26 120.38 3ise h ALA 97 Ca -0.15 -0.11 0.27 0.00 0.00 0.00 0.00 54.91 54.92 3ise h ALA 97 Cb 1.78 0.07 -0.11 0.00 0.00 0.00 0.00 17.79 19.53 3ise h ALA 97 CO 0.21 -0.52 0.64 1.15 0.00 0.00 0.00 179.25 180.73 3ise h THR 98 N -0.37 0.51 0.01 0.00 2.02 -1.12 -2.05 112.91 111.91 3ise h THR 98 Ca -0.02 -0.16 -0.00 0.00 0.77 0.00 0.00 66.41 67.00 3ise h THR 98 Cb 0.29 0.00 0.00 0.00 -1.74 0.00 0.00 68.15 66.70 3ise h THR 98 CO 0.03 0.08 -0.00 0.50 0.37 0.00 0.00 175.52 176.50 3ise h LYS 99 N 0.46 -0.01 -0.76 6.66 1.63 -1.41 -2.34 116.57 120.81 3ise h LYS 99 Ca 0.63 0.00 0.00 0.00 -0.85 0.00 0.00 60.65 60.44 3ise h LYS 99 Cb 1.43 0.00 -0.04 0.00 -0.60 0.00 0.00 32.23 33.02 3ise h LYS 99 CO -0.39 0.70 0.49 -0.44 -3.45 0.00 0.00 179.45 176.36 3ise h ASP 100 N -0.72 0.88 0.46 4.20 3.32 -1.23 -2.12 116.42 121.22 3ise h ASP 100 Ca -0.00 -0.03 -0.01 0.00 0.02 0.00 0.00 57.03 57.01 3ise h ASP 100 Cb 0.71 -0.22 -0.01 0.00 0.22 0.00 0.00 39.33 40.02 3ise h ASP 100 CO 0.00 0.65 -0.36 -0.07 -1.72 0.00 0.00 179.24 177.75 3ise h LEU 101 N 1.04 -0.93 -0.80 1.55 -0.00 -1.38 0.22 115.31 115.02 3ise h LEU 101 Ca 0.28 0.07 0.19 0.00 -0.00 0.00 0.00 57.88 58.41 3ise h LEU 101 Cb -0.10 0.30 -0.14 0.00 -0.00 0.00 0.00 40.66 40.72 3ise h LEU 101 CO -0.06 -0.53 0.02 0.03 -0.00 0.00 0.00 178.44 177.91 3ise h ARG 102 N -0.81 0.10 -0.35 1.13 3.08 -1.15 0.18 114.38 116.56 3ise h ARG 102 Ca -0.05 -0.01 -0.07 0.00 0.07 0.00 0.00 59.98 59.93 3ise h ARG 102 Cb 0.69 -0.02 -0.01 0.00 0.08 0.00 0.00 29.97 30.71 3ise h ARG 102 CO 0.00 0.07 -0.04 0.93 -1.07 0.00 0.00 179.97 179.85 3ise h GLU 103 N 0.10 0.65 -0.78 0.04 5.08 -1.04 -2.27 114.58 116.37 3ise h GLU 103 Ca 0.44 -0.23 0.03 0.00 -1.00 0.00 0.00 59.36 58.61 3ise h GLU 103 Cb 0.81 -0.05 -0.04 0.00 0.50 0.00 0.00 28.75 29.97 3ise h GLU 103 CO -0.70 0.79 0.51 0.00 -1.00 0.00 0.00 179.01 178.61 3ise h ALA 104 N 0.84 1.54 -0.38 3.43 0.00 0.35 -2.42 119.26 122.61 3ise h ALA 104 Ca 0.09 -0.04 -0.12 0.00 0.00 0.00 0.00 54.91 54.85 3ise h ALA 104 Cb 0.53 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 18.04 3ise h ALA 104 CO 0.03 0.39 -0.22 0.82 0.00 0.00 0.00 179.25 180.26 3ise h ILE 105 N 0.95 1.28 -0.88 0.00 2.04 -0.80 -1.15 117.51 118.95 3ise h ILE 105 Ca 0.31 -1.37 0.06 0.00 1.00 0.00 0.00 64.86 64.86 3ise h ILE 105 Cb 0.04 1.34 -0.06 0.00 -0.74 0.00 0.00 36.82 37.41 3ise h ILE 105 CO -0.09 0.45 0.56 0.58 0.00 0.00 0.00 178.15 179.65 3ise h VAL 106 N 0.62 1.07 -0.38 1.67 2.07 -1.21 -1.87 116.25 118.22 3ise h VAL 106 Ca 0.08 -0.35 -0.09 0.00 0.82 0.00 0.00 66.70 67.15 3ise h VAL 106 Cb 0.78 -0.05 -0.01 0.00 -1.52 0.00 0.00 31.29 30.49 3ise h VAL 106 CO 0.06 0.19 -0.12 -0.74 0.02 0.00 0.00 177.57 176.98 3ise h HIS 107 N 1.03 0.84 -0.72 1.57 -0.00 -0.91 -2.20 115.15 114.77 3ise h HIS 107 Ca 0.38 -0.19 0.01 0.00 -0.00 0.00 0.00 60.37 60.57 3ise h HIS 107 Cb 0.13 -0.20 -0.04 0.00 -0.00 0.00 0.00 27.41 27.30 3ise h HIS 107 CO -0.02 0.90 0.47 0.00 -0.00 0.00 0.00 177.93 179.28 3ise h GLU 109 N 0.96 0.92 0.00 0.00 4.57 -1.30 0.57 114.58 120.31 3ise h GLU 109 Ca 0.26 -0.06 -0.15 0.00 -1.18 0.00 0.00 59.36 58.24 3ise h GLU 109 Cb -0.10 -0.21 -0.02 0.00 -0.16 0.00 0.00 28.75 28.26 3ise h GLU 109 CO -0.06 0.61 -0.85 0.37 -1.18 0.00 0.00 179.01 177.90 3ise h GLN 110 N 0.95 0.00 -0.65 1.92 4.15 -0.85 -3.06 115.11 117.56 3ise h GLN 110 Ca 0.39 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.81 3ise h GLN 110 Cb 0.29 0.00 0.00 0.00 0.21 0.00 0.00 27.48 27.98 3ise h GLN 110 CO -0.15 0.59 0.00 1.33 -1.93 0.00 0.00 178.83 178.67 3ise n VAL 111 N -3.19 1.09 -2.25 2.39 0.24 -0.57 -4.97 118.33 111.07 3ise n VAL 111 Ca -0.01 -1.03 -0.14 0.00 -2.04 0.00 0.00 64.34 61.12 3ise n VAL 111 Cb 0.82 0.46 -0.01 0.00 -1.47 0.00 0.00 33.84 33.64 3ise n VAL 111 CO 0.00 0.00 0.00 1.41 -2.14 0.00 0.00 176.83 176.10 3ise n HIS 112 N 1.38 -0.65 -2.86 6.34 8.25 0.17 -4.93 115.22 122.92 3ise n HIS 112 Ca 0.22 0.00 -0.44 0.00 -0.26 0.00 0.00 57.72 57.25 3ise n HIS 112 Cb 0.61 -2.98 0.00 0.00 1.12 0.00 0.00 29.99 28.75 3ise n HIS 112 CO 0.00 0.00 0.00 -3.47 0.64 0.00 0.00 176.34 173.51 3ise n ASP 113 N -0.66 5.31 0.12 0.41 -0.08 0.18 -4.82 116.55 117.01 3ise n ASP 113 Ca -0.17 -3.05 0.02 0.00 -1.51 0.00 0.00 54.79 50.09 3ise n ASP 113 Cb 0.62 -1.50 0.37 0.00 2.34 0.00 0.00 41.12 42.95 3ise n ASP 113 CO 0.00 0.00 0.00 1.88 0.12 0.00 0.00 177.20 179.20 3ise h TYR 114 N 6.61 0.25 -0.31 -0.67 0.05 -1.92 -2.14 116.97 118.84 3ise h TYR 114 Ca 0.31 -0.03 -0.14 0.00 0.05 0.00 0.00 58.73 58.92 3ise h TYR 114 Cb 0.80 -0.07 -0.00 0.00 1.01 0.00 0.00 36.73 38.46 3ise h TYR 114 CO 1.08 0.39 -0.37 0.28 -1.05 0.00 0.00 178.16 178.50 3ise h VAL 115 N 0.22 1.29 -0.62 -2.88 2.07 -1.96 -2.06 116.25 112.31 3ise h VAL 115 Ca 0.04 -1.55 -0.05 0.00 0.82 0.00 0.00 66.70 65.97 3ise h VAL 115 Cb 0.42 1.56 -0.03 0.00 -1.52 0.00 0.00 31.29 31.72 3ise h VAL 115 CO 0.03 0.50 0.20 0.28 0.02 0.00 0.00 177.57 178.60 3ise h SER 116 N 0.56 0.87 -0.22 0.57 0.02 -1.93 -1.85 113.55 111.57 3ise h SER 116 Ca 0.04 -0.14 0.04 0.00 -0.84 0.00 0.00 61.79 60.88 3ise h SER 116 Cb 0.96 -0.23 -0.03 0.00 0.14 0.00 0.00 62.40 63.24 3ise h SER 116 CO 0.09 0.81 0.01 -0.09 -1.14 0.00 0.00 176.83 176.51 3ise h ARG 117 N 0.91 0.08 -0.49 3.45 2.43 -1.30 -1.75 114.38 117.71 3ise h ARG 117 Ca 0.21 -0.00 -0.01 0.00 -0.81 0.00 0.00 59.98 59.36 3ise h ARG 117 Cb 0.25 -0.02 -0.02 0.00 -0.42 0.00 0.00 29.97 29.76 3ise h ARG 117 CO -0.01 0.05 0.26 0.22 -1.51 0.00 0.00 179.97 178.98 3ise h ASP 118 N 0.08 0.62 0.02 -3.80 3.58 -1.06 0.15 116.42 116.01 3ise h ASP 118 Ca 0.10 -0.10 0.03 0.00 0.42 0.00 0.00 57.03 57.48 3ise h ASP 118 Cb 0.13 -0.16 -0.05 0.00 1.72 0.00 0.00 39.33 40.96 3ise h ASP 118 CO -0.17 0.54 -0.41 0.25 -2.88 0.00 0.00 179.24 176.58 3ise h LEU 119 N 0.65 -1.23 -0.13 2.28 6.46 -1.23 -2.11 115.31 120.00 3ise h LEU 119 Ca 0.17 0.15 0.03 0.00 -0.12 0.00 0.00 57.88 58.11 3ise h LEU 119 Cb 0.07 0.48 -0.03 0.00 -0.73 0.00 0.00 40.66 40.45 3ise h LEU 119 CO -0.03 -0.46 -0.06 -0.07 -0.62 0.00 0.00 178.44 177.21 3ise h LEU 120 N -0.58 -0.20 -1.14 2.25 3.38 -0.93 -1.19 115.31 116.90 3ise h LEU 120 Ca 0.04 0.05 0.26 0.00 0.09 0.00 0.00 57.88 58.32 3ise h LEU 120 Cb 0.65 0.11 -0.11 0.00 0.09 0.00 0.00 40.66 41.40 3ise h LEU 120 CO -0.30 -0.08 0.63 0.11 0.09 0.00 0.00 178.44 178.89 3ise h LYS 121 N -0.05 0.49 -0.21 1.13 1.79 -0.51 0.35 116.57 119.55 3ise h LYS 121 Ca 0.07 -0.03 -0.05 0.00 -2.18 0.00 0.00 60.65 58.46 3ise h LYS 121 Cb 0.15 -0.11 -0.01 0.00 -1.58 0.00 0.00 32.23 30.69 3ise h LYS 121 CO -0.16 0.32 -0.08 -0.44 -1.08 0.00 0.00 179.45 178.02 3ise h ASP 122 N 0.50 0.43 -0.62 0.86 3.32 -0.56 -0.62 116.42 119.74 3ise h ASP 122 Ca 0.63 -0.39 0.03 0.00 0.02 0.00 0.00 57.03 57.32 3ise h ASP 122 Cb 1.36 -0.12 -0.04 0.00 0.22 0.00 0.00 39.33 40.75 3ise h ASP 122 CO -0.41 0.72 0.38 0.40 -1.72 0.00 0.00 179.24 178.62 3ise h ILE 123 N 0.14 1.08 -0.56 0.35 2.04 -0.52 -2.59 117.51 117.46 3ise h ILE 123 Ca 0.05 -0.26 0.07 0.00 1.00 0.00 0.00 64.86 65.73 3ise h ILE 123 Cb 0.55 0.26 -0.06 0.00 -0.74 0.00 0.00 36.82 36.83 3ise h ILE 123 CO 0.03 0.14 0.23 0.25 0.00 0.00 0.00 178.15 178.79 3ise h LEU 124 N 0.76 0.26 -1.49 1.44 5.85 0.09 -0.33 115.31 121.90 3ise h LEU 124 Ca 0.25 0.06 -0.04 0.00 0.84 0.00 0.00 57.88 58.99 3ise h LEU 124 Cb 0.01 0.03 -0.01 0.00 0.37 0.00 0.00 40.66 41.05 3ise h LEU 124 CO -0.10 0.17 -0.09 -0.08 -0.34 0.00 0.00 178.44 178.00 3ise h GLU 125 N 0.43 0.21 0.02 1.25 4.81 -0.99 -0.71 114.58 119.59 3ise h GLU 125 Ca 0.27 -0.04 -0.20 0.00 -0.13 0.00 0.00 59.36 59.26 3ise h GLU 125 Cb 0.29 -0.03 -0.02 0.00 0.63 0.00 0.00 28.75 29.62 3ise h GLU 125 CO -0.25 0.32 -0.93 1.03 -0.73 0.00 0.00 179.01 178.45 3ise h SER 126 N 0.21 0.16 -0.16 1.04 0.87 -0.72 -2.32 113.55 112.62 3ise h SER 126 Ca 0.05 -0.15 -0.21 0.00 -1.23 0.00 0.00 61.79 60.25 3ise h SER 126 Cb 0.30 -0.05 0.01 0.00 -0.44 0.00 0.00 62.40 62.22 3ise h SER 126 CO 0.02 1.00 -0.73 -0.33 -0.53 0.00 0.00 176.83 176.26 3ise h GLU 127 N 0.06 0.78 -0.91 2.24 4.39 -0.86 -2.05 114.58 118.22 3ise h GLU 127 Ca -0.04 -0.63 0.00 0.00 0.34 0.00 0.00 59.36 59.04 3ise h GLU 127 Cb 1.60 0.13 -0.04 0.00 -0.10 0.00 0.00 28.75 30.33 3ise h GLU 127 CO 0.13 1.23 0.57 0.93 -1.16 0.00 0.00 179.01 180.72 3ise h GLU 128 N 0.51 1.22 -0.83 2.33 5.08 -1.15 0.13 114.58 121.87 3ise h GLU 128 Ca -0.05 -0.09 0.08 0.00 -1.00 0.00 0.00 59.36 58.30 3ise h GLU 128 Cb 1.36 -0.26 -0.07 0.00 0.50 0.00 0.00 28.75 30.28 3ise h GLU 128 CO 0.15 0.83 0.49 0.93 -1.00 0.00 0.00 179.01 180.41 3ise h GLU 129 N 1.25 0.82 -0.17 2.33 5.08 -1.40 -0.08 114.58 122.41 3ise h GLU 129 Ca 0.33 -0.05 -0.09 0.00 -1.00 0.00 0.00 59.36 58.55 3ise h GLU 129 Cb -0.09 -0.19 -0.01 0.00 0.50 0.00 0.00 28.75 28.96 3ise h GLU 129 CO -0.07 0.55 -0.28 1.25 -1.00 0.00 0.00 179.01 179.46 3ise h HIS 130 N 0.85 0.37 -0.01 4.33 2.76 -0.26 -1.85 115.15 121.34 3ise h HIS 130 Ca 0.38 -0.08 -0.00 0.00 -2.20 0.00 0.00 60.37 58.47 3ise h HIS 130 Cb 0.28 -0.09 -0.00 0.00 1.55 0.00 0.00 27.41 29.15 3ise h HIS 130 CO -0.05 0.59 0.00 0.82 -1.30 0.00 0.00 177.93 177.99 3ise h ILE 131 N 0.29 1.22 -0.57 6.26 2.04 -0.46 -2.15 117.51 124.15 3ise h ILE 131 Ca 0.04 -0.66 0.12 0.00 1.00 0.00 0.00 64.86 65.36 3ise h ILE 131 Cb 0.66 1.65 -0.10 0.00 -0.74 0.00 0.00 36.82 38.29 3ise h ILE 131 CO 0.05 0.17 -0.03 -0.78 0.00 0.00 0.00 178.15 177.56 3ise h ASP 132 N -0.25 -0.31 -0.23 1.72 3.58 -0.76 0.68 116.42 120.84 3ise h ASP 132 Ca 0.00 0.15 0.05 0.00 0.42 0.00 0.00 57.03 57.66 3ise h ASP 132 Cb 0.28 0.27 -0.06 0.00 1.72 0.00 0.00 39.33 41.55 3ise h ASP 132 CO 0.00 -0.12 -0.13 0.22 -2.88 0.00 0.00 179.24 176.33 3ise h TYR 133 N 0.09 -0.31 0.47 0.28 3.20 -1.31 -1.46 116.97 117.94 3ise h TYR 133 Ca 0.29 0.03 -0.02 0.00 3.14 0.00 0.00 58.73 62.17 3ise h TYR 133 Cb 0.46 0.17 0.00 0.00 1.54 0.00 0.00 36.73 38.91 3ise h TYR 133 CO -0.37 -0.19 -0.23 -0.07 -1.64 0.00 0.00 178.16 175.66 3ise h LEU 134 N -0.10 -0.53 -0.68 2.82 4.07 -0.50 -0.93 115.31 119.45 3ise h LEU 134 Ca 0.13 -0.07 0.13 0.00 0.08 0.00 0.00 57.88 58.15 3ise h LEU 134 Cb 0.29 0.14 -0.09 0.00 1.08 0.00 0.00 40.66 42.08 3ise h LEU 134 CO -0.30 -0.24 0.21 -0.33 -1.08 0.00 0.00 178.44 176.71 3ise h GLU 135 N -0.84 0.34 -0.56 1.13 5.08 -0.96 -0.69 114.58 118.08 3ise h GLU 135 Ca -0.06 -0.02 0.01 0.00 -1.00 0.00 0.00 59.36 58.28 3ise h GLU 135 Cb 0.57 -0.08 -0.03 0.00 0.50 0.00 0.00 28.75 29.72 3ise h GLU 135 CO 0.11 0.22 0.37 1.15 -1.00 0.00 0.00 179.01 179.86 3ise h THR 136 N 0.35 1.14 0.04 1.13 2.02 -1.00 0.18 112.91 116.76 3ise h THR 136 Ca 0.37 -0.26 -0.00 0.00 0.77 0.00 0.00 66.41 67.29 3ise h THR 136 Cb 0.56 0.32 0.00 0.00 -1.74 0.00 0.00 68.15 67.28 3ise h THR 136 CO -0.41 0.14 -0.02 1.56 0.37 0.00 0.00 175.52 177.16 3ise h GLN 137 N 0.76 -0.05 -0.37 6.66 1.08 -0.46 0.42 115.11 123.15 3ise h GLN 137 Ca 0.21 0.00 0.08 0.00 -1.45 0.00 0.00 58.65 57.49 3ise h GLN 137 Cb -0.08 0.01 -0.08 0.00 -0.05 0.00 0.00 27.48 27.28 3ise h GLN 137 CO -0.05 0.12 -0.21 -0.07 -0.95 0.00 0.00 178.83 177.68 3ise h LEU 138 N -0.21 -0.69 -1.42 1.46 4.07 -0.99 0.14 115.31 117.68 3ise h LEU 138 Ca -0.00 0.15 0.11 0.00 0.08 0.00 0.00 57.88 58.22 3ise h LEU 138 Cb 0.19 0.36 -0.05 0.00 1.08 0.00 0.00 40.66 42.24 3ise h LEU 138 CO 0.01 -0.24 0.51 1.23 -1.08 0.00 0.00 178.44 178.87 3ise h GLY 139 N -0.15 0.94 1.07 0.83 0.00 -0.18 -2.60 103.07 102.99 3ise h GLY 139 Ca 0.18 -0.26 -0.11 0.00 0.00 0.00 0.00 47.33 47.14 3ise h GLY 139 CO -0.46 0.13 -0.12 1.41 0.00 0.00 0.00 176.54 177.50 3ise h LEU 140 N 0.62 0.97 -0.43 3.11 3.38 0.26 -2.55 115.31 120.66 3ise h LEU 140 Ca 0.37 -0.36 0.05 0.00 0.09 0.00 0.00 57.88 58.03 3ise h LEU 140 Cb 0.58 -0.26 -0.05 0.00 0.09 0.00 0.00 40.66 41.02 3ise h LEU 140 CO -0.14 1.11 0.15 0.40 0.09 0.00 0.00 178.44 180.05 3ise h ILE 141 N 0.82 0.87 -0.99 1.22 2.04 -0.87 0.62 117.51 121.21 3ise h ILE 141 Ca 0.13 -0.11 0.11 0.00 1.00 0.00 0.00 64.86 65.99 3ise h ILE 141 Cb 0.68 0.52 -0.08 0.00 -0.74 0.00 0.00 36.82 37.20 3ise h ILE 141 CO 0.05 0.06 0.62 1.56 0.00 0.00 0.00 178.15 180.44 3ise h GLN 142 N 0.32 0.98 0.07 2.37 1.08 -1.42 0.11 115.11 118.61 3ise h GLN 142 Ca 0.20 -0.06 -0.26 0.00 -1.45 0.00 0.00 58.65 57.08 3ise h GLN 142 Cb 0.19 -0.22 -0.02 0.00 -0.05 0.00 0.00 27.48 27.38 3ise h GLN 142 CO -0.20 0.65 -1.25 0.87 -0.95 0.00 0.00 178.83 177.95 3ise h LYS 143 N 1.01 0.14 -0.00 1.46 1.57 -0.84 -3.36 116.57 116.55 3ise h LYS 143 Ca 0.48 -0.25 0.00 0.00 -1.87 0.00 0.00 60.65 59.02 3ise h LYS 143 Cb 0.44 0.09 0.00 0.00 0.08 0.00 0.00 32.23 32.84 3ise h LYS 143 CO -0.25 1.06 -0.06 1.33 -0.57 0.00 0.00 179.45 180.96 3ise n VAL 144 N -3.41 0.00 0.00 0.50 0.24 0.10 -5.11 118.33 110.66 3ise n VAL 144 Ca -0.08 -0.47 0.00 0.00 -2.04 0.00 0.00 64.34 61.75 3ise n VAL 144 Cb 1.00 1.04 0.00 0.00 -1.47 0.00 0.00 33.84 34.41 3ise n VAL 144 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 3ise n GLY 145 N 0.57 -1.26 0.36 7.63 0.00 0.36 -4.34 105.19 108.51 3ise n GLY 145 Ca 0.01 -1.30 -0.05 0.00 0.00 0.00 0.00 46.02 44.68 3ise n GLY 145 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 173.32 171.32 3ise h LEU 146 N 0.00 -1.27 -1.28 0.99 5.85 -1.91 -0.59 115.31 117.10 3ise h LEU 146 Ca 0.00 0.24 -0.07 0.00 0.84 0.00 0.00 57.88 58.89 3ise h LEU 146 Cb 0.00 0.62 -0.01 0.00 0.37 0.00 0.00 40.66 41.64 3ise h LEU 146 CO 0.00 -0.31 -0.35 1.05 -0.34 0.00 0.00 178.44 178.49 3ise h GLU 147 N -0.16 0.00 0.02 1.25 9.09 -1.94 -0.85 114.58 121.99 3ise h GLU 147 Ca 0.23 0.00 -0.00 0.00 0.05 0.00 0.00 59.36 59.64 3ise h GLU 147 Cb 0.56 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 27.66 3ise h GLU 147 CO -0.72 0.35 -0.01 -0.91 0.05 0.00 0.00 179.01 177.78 3ise h ASN 148 N 0.00 -0.02 -0.49 3.06 2.35 -1.61 -1.66 115.58 117.21 3ise h ASN 148 Ca -0.00 -0.40 0.10 0.00 -0.55 0.00 0.00 56.30 55.45 3ise h ASN 148 Cb 0.66 0.00 -0.10 0.00 0.05 0.00 0.00 38.32 38.94 3ise h ASN 148 CO 0.05 0.39 -0.16 0.22 -1.65 0.00 0.00 177.43 176.27 3ise h TYR 149 N -0.43 -0.38 -0.71 1.19 3.20 -0.85 -1.51 116.97 117.47 3ise h TYR 149 Ca -0.00 0.05 -0.01 0.00 3.14 0.00 0.00 58.73 61.91 3ise h TYR 149 Cb 0.42 0.24 -0.03 0.00 1.54 0.00 0.00 36.73 38.90 3ise h TYR 149 CO 0.07 -0.25 0.42 -0.07 -1.64 0.00 0.00 178.16 176.68 3ise h LEU 150 N -0.05 0.87 -0.49 2.82 3.38 -1.05 -2.23 115.31 118.56 3ise h LEU 150 Ca 0.23 -0.07 0.10 0.00 0.09 0.00 0.00 57.88 58.23 3ise h LEU 150 Cb 0.41 -0.22 -0.08 0.00 0.09 0.00 0.00 40.66 40.86 3ise h LEU 150 CO -0.53 0.69 -0.04 -0.61 0.09 0.00 0.00 178.44 178.04 3ise h GLN 151 N 0.97 0.07 0.00 1.13 4.15 -0.41 0.14 115.11 121.16 3ise h GLN 151 Ca 0.25 -0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.67 3ise h GLN 151 Cb -0.01 -0.02 0.00 0.00 0.21 0.00 0.00 27.48 27.66 3ise h GLN 151 CO -0.05 0.05 0.00 0.43 -1.93 0.00 0.00 178.83 177.33 3ise n SER 152 N -5.27 0.06 -0.33 -0.69 7.64 -0.65 -2.08 113.62 112.30 3ise n SER 152 Ca 0.05 0.52 0.08 0.00 1.01 0.00 0.00 58.87 60.53 3ise n SER 152 Cb 0.26 -0.53 0.15 0.00 -1.01 0.00 0.00 64.21 63.08 3ise n SER 152 CO 0.00 0.00 0.00 1.41 -3.01 0.00 0.00 175.04 173.44 3ise n HIS 153 N -1.58 0.30 -0.01 1.43 8.25 0.48 -4.63 115.22 119.46 3ise n HIS 153 Ca 0.01 -0.85 -0.13 0.00 -0.26 0.00 0.00 57.72 56.49 3ise n HIS 153 Cb 0.04 -0.17 -0.10 0.00 1.12 0.00 0.00 29.99 30.88 3ise n HIS 153 CO 0.00 0.00 0.00 0.52 0.64 0.00 0.00 176.34 177.50 3ise h MET 154 N 0.67 -0.01 -6.19 -0.41 2.07 -1.28 -0.30 114.93 109.48 3ise h MET 154 Ca 0.00 0.00 -0.52 0.00 -2.07 0.00 0.00 59.70 57.11 3ise h MET 154 Cb 1.02 0.00 -0.06 0.00 -1.87 0.00 0.00 31.60 30.69 3ise h MET 154 CO 0.06 0.50 -0.55 -1.01 1.07 0.00 0.00 176.91 176.99 3ise s HIS 155 N -4.12 2.96 -2.65 -0.22 3.76 -1.26 -1.48 115.29 112.28 3ise s HIS 155 Ca -0.16 -0.18 0.21 0.00 -0.15 0.00 0.00 55.06 54.79 3ise s HIS 155 Cb 0.01 -1.40 0.17 0.00 1.11 0.00 0.00 32.58 32.47 3ise s HIS 155 CO 0.67 0.50 1.17 0.39 -0.85 0.00 0.00 174.74 176.62