#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 6.45 0.21 1.61 3.68 -1.26 -4.93 116.67 122.43 3ise s ASP 4 Ca 0.00 2.86 -0.00 0.00 2.13 0.00 0.00 52.55 57.53 3ise s ASP 4 Cb 0.00 -2.63 0.16 0.00 -1.45 0.00 0.00 42.92 39.00 3ise s ASP 4 CO 0.00 -0.86 1.52 0.50 0.13 0.00 0.00 175.17 176.46 3ise h LYS 5 N 5.19 0.44 0.00 4.34 3.64 -2.00 -2.91 116.57 125.27 3ise h LYS 5 Ca -0.46 -0.29 -0.11 0.00 -1.27 0.00 0.00 60.65 58.52 3ise h LYS 5 Cb 1.22 0.04 -0.02 0.00 -0.41 0.00 0.00 32.23 33.06 3ise h LYS 5 CO 0.81 0.89 -0.54 0.87 -2.27 0.00 0.00 179.45 179.21 3ise h LYS 6 N 0.33 0.00 0.06 1.90 1.57 -2.00 -2.71 116.57 115.72 3ise h LYS 6 Ca 0.00 0.00 -0.00 0.00 -1.87 0.00 0.00 60.65 58.78 3ise h LYS 6 Cb 1.10 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.41 3ise h LYS 6 CO 0.10 0.54 -0.03 0.28 -0.57 0.00 0.00 179.45 179.78 3ise h VAL 7 N 0.00 1.00 -0.37 0.50 2.07 -1.91 -1.55 116.25 115.99 3ise h VAL 7 Ca -0.01 -0.19 0.08 0.00 0.82 0.00 0.00 66.70 67.41 3ise h VAL 7 Cb 1.06 1.13 -0.02 0.00 -1.52 0.00 0.00 31.29 31.94 3ise h VAL 7 CO 0.07 0.05 0.26 0.40 0.02 0.00 0.00 177.57 178.37 3ise h ILE 8 N -0.17 0.87 -0.11 4.57 2.04 -1.43 0.42 117.51 123.71 3ise h ILE 8 Ca -0.01 -0.04 -0.20 0.00 1.00 0.00 0.00 64.86 65.61 3ise h ILE 8 Cb 0.14 0.75 0.00 0.00 -0.74 0.00 0.00 36.82 36.97 3ise h ILE 8 CO 0.01 0.02 -0.74 1.56 0.00 0.00 0.00 178.15 179.00 3ise h GLN 9 N 0.12 0.57 0.22 2.37 4.20 -1.13 -1.59 115.11 119.87 3ise h GLN 9 Ca 0.17 -0.47 -0.01 0.00 0.06 0.00 0.00 58.65 58.40 3ise h GLN 9 Cb 0.53 0.10 0.00 0.00 0.30 0.00 0.00 27.48 28.40 3ise h GLN 9 CO -0.02 1.09 -0.10 0.45 -0.67 0.00 0.00 178.83 179.58 3ise h HIS 10 N 0.39 -0.27 -0.80 2.96 3.86 0.10 -1.59 115.15 119.80 3ise h HIS 10 Ca -0.04 -0.01 0.12 0.00 -1.16 0.00 0.00 60.37 59.29 3ise h HIS 10 Cb 1.34 0.09 -0.08 0.00 1.06 0.00 0.00 27.41 29.82 3ise h HIS 10 CO 0.06 -0.11 0.41 -0.07 0.86 0.00 0.00 177.93 179.08 3ise h LEU 11 N -0.37 0.51 -1.25 2.43 3.38 -0.23 0.68 115.31 120.46 3ise h LEU 11 Ca -0.03 0.08 -0.04 0.00 0.09 0.00 0.00 57.88 57.98 3ise h LEU 11 Cb 0.28 -0.01 -0.01 0.00 0.09 0.00 0.00 40.66 41.02 3ise h LEU 11 CO 0.05 0.25 -0.17 0.78 0.09 0.00 0.00 178.44 179.43 3ise h ASN 12 N 0.63 0.00 0.04 -0.43 2.35 -1.20 0.76 115.58 117.73 3ise h ASN 12 Ca 0.42 0.00 -0.08 0.00 -0.55 0.00 0.00 56.30 56.09 3ise h ASN 12 Cb 0.53 0.00 0.01 0.00 0.05 0.00 0.00 38.32 38.91 3ise h ASN 12 CO -0.32 0.17 -0.35 0.50 -1.65 0.00 0.00 177.43 175.78 3ise h LYS 13 N 0.00 0.16 0.22 0.81 3.64 -0.07 -2.24 116.57 119.09 3ise h LYS 13 Ca -0.00 -0.23 0.00 0.00 -1.27 0.00 0.00 60.65 59.15 3ise h LYS 13 Cb 0.67 0.08 -0.02 0.00 -0.41 0.00 0.00 32.23 32.55 3ise h LYS 13 CO 0.02 1.05 -0.22 0.82 -2.27 0.00 0.00 179.45 178.85 3ise h ILE 14 N -0.62 0.52 -0.89 2.00 1.08 -0.83 -1.23 117.51 117.54 3ise h ILE 14 Ca -0.06 0.00 0.24 0.00 -0.39 0.00 0.00 64.86 64.66 3ise h ILE 14 Cb 1.21 0.52 -0.15 0.00 -3.07 0.00 0.00 36.82 35.33 3ise h ILE 14 CO 0.07 0.00 0.21 0.25 -0.69 0.00 0.00 178.15 177.99 3ise h LEU 15 N -0.48 -0.07 -0.56 1.44 5.85 -0.95 0.98 115.31 121.53 3ise h LEU 15 Ca -0.00 0.21 0.04 0.00 0.84 0.00 0.00 57.88 58.96 3ise h LEU 15 Cb 0.45 0.30 -0.04 0.00 0.37 0.00 0.00 40.66 41.73 3ise h LEU 15 CO -0.05 -0.19 0.32 1.23 -0.34 0.00 0.00 178.44 179.40 3ise h GLY 16 N 0.17 0.79 0.09 3.75 0.00 -0.61 -0.68 103.07 106.58 3ise h GLY 16 Ca 0.56 -0.23 0.02 0.00 0.00 0.00 0.00 47.33 47.68 3ise h GLY 16 CO -0.69 0.17 -0.49 3.43 0.00 0.00 0.00 176.54 178.95 3ise h ASN 17 N 0.62 -1.51 -0.94 0.19 2.35 0.04 -2.39 115.58 113.94 3ise h ASN 17 Ca 0.23 0.17 0.12 0.00 -0.55 0.00 0.00 56.30 56.27 3ise h ASN 17 Cb 0.08 0.57 -0.07 0.00 0.05 0.00 0.00 38.32 38.95 3ise h ASN 17 CO -0.13 -0.52 0.60 -0.33 -1.65 0.00 0.00 177.43 175.41 3ise h GLU 18 N -0.67 0.86 -0.85 0.81 4.39 -0.78 0.16 114.58 118.49 3ise h GLU 18 Ca 0.02 -0.05 -0.01 0.00 0.34 0.00 0.00 59.36 59.66 3ise h GLU 18 Cb 0.72 -0.19 -0.04 0.00 -0.10 0.00 0.00 28.75 29.13 3ise h GLU 18 CO -0.32 0.57 0.51 -0.07 -1.16 0.00 0.00 179.01 178.54 3ise h LEU 19 N 0.88 1.02 0.12 1.33 3.38 -0.86 0.14 115.31 121.31 3ise h LEU 19 Ca 0.46 -0.07 -0.00 0.00 0.09 0.00 0.00 57.88 58.36 3ise h LEU 19 Cb 0.52 -0.26 -0.00 0.00 0.09 0.00 0.00 40.66 41.02 3ise h LEU 19 CO -0.22 0.79 -0.07 0.40 0.09 0.00 0.00 178.44 179.43 3ise h ILE 20 N 1.17 0.86 -0.47 1.22 2.04 -0.27 -3.10 117.51 118.96 3ise h ILE 20 Ca 0.31 0.00 -0.04 0.00 1.00 0.00 0.00 64.86 66.12 3ise h ILE 20 Cb -0.04 0.86 -0.02 0.00 -0.74 0.00 0.00 36.82 36.87 3ise h ILE 20 CO -0.06 0.00 0.11 0.00 0.00 0.00 0.00 178.15 178.20 3ise h ALA 21 N 0.71 1.31 0.12 1.87 0.00 -0.49 0.94 119.26 123.73 3ise h ALA 21 Ca -0.01 -0.18 0.00 0.00 0.00 0.00 0.00 54.91 54.72 3ise h ALA 21 Cb 0.14 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 17.73 3ise h ALA 21 CO 0.02 0.48 -0.10 0.82 0.00 0.00 0.00 179.25 180.47 3ise h ILE 22 N 0.69 0.77 -0.32 0.00 2.04 -0.72 0.06 117.51 120.02 3ise h ILE 22 Ca 0.15 0.00 -0.10 0.00 1.00 0.00 0.00 64.86 65.91 3ise h ILE 22 Cb 0.26 0.77 -0.01 0.00 -0.74 0.00 0.00 36.82 37.11 3ise h ILE 22 CO -0.00 0.00 -0.21 0.78 0.00 0.00 0.00 178.15 178.72 3ise h ASN 23 N -0.23 0.74 -0.04 1.72 4.21 -1.41 -1.01 115.58 119.55 3ise h ASN 23 Ca 0.00 -0.43 -0.00 0.00 1.21 0.00 0.00 56.30 57.08 3ise h ASN 23 Cb 0.22 -0.21 -0.00 0.00 -1.12 0.00 0.00 38.32 37.21 3ise h ASN 23 CO -0.02 1.01 0.02 -0.61 -1.29 0.00 0.00 177.43 176.54 3ise h GLN 24 N 0.48 0.06 -0.27 0.81 4.15 -0.78 -1.19 115.11 118.37 3ise h GLN 24 Ca 0.07 -0.01 -0.13 0.00 0.77 0.00 0.00 58.65 59.35 3ise h GLN 24 Cb 0.75 -0.01 -0.01 0.00 0.21 0.00 0.00 27.48 28.42 3ise h GLN 24 CO 0.06 0.16 -0.36 1.88 -1.93 0.00 0.00 178.83 178.63 3ise h TYR 25 N -0.05 0.70 -0.28 3.99 0.05 -0.97 -0.48 116.97 119.92 3ise h TYR 25 Ca 0.01 -0.19 -0.04 0.00 0.05 0.00 0.00 58.73 58.56 3ise h TYR 25 Cb 0.12 -0.15 -0.01 0.00 1.01 0.00 0.00 36.73 37.69 3ise h TYR 25 CO -0.04 0.88 0.02 0.35 -1.05 0.00 0.00 178.16 178.32 3ise h PHE 26 N 0.50 0.52 -0.39 4.88 3.04 -1.11 0.13 116.94 124.51 3ise h PHE 26 Ca 0.05 -0.08 -0.01 0.00 3.98 0.00 0.00 57.97 61.91 3ise h PHE 26 Cb 0.86 -0.14 -0.02 0.00 2.56 0.00 0.00 35.95 39.21 3ise h PHE 26 CO 0.04 0.61 0.20 1.25 -2.02 0.00 0.00 178.31 178.38 3ise h LEU 27 N 0.29 0.50 -0.64 0.59 5.85 -1.01 -1.89 115.31 119.01 3ise h LEU 27 Ca 0.08 -0.11 0.04 0.00 0.84 0.00 0.00 57.88 58.73 3ise h LEU 27 Cb 0.38 -0.13 -0.04 0.00 0.37 0.00 0.00 40.66 41.24 3ise h LEU 27 CO 0.01 0.47 0.38 0.45 -0.34 0.00 0.00 178.44 179.41 3ise h HIS 28 N 0.50 0.71 -0.33 1.25 3.86 -0.98 -0.49 115.15 119.66 3ise h HIS 28 Ca 0.14 0.02 0.07 0.00 -1.16 0.00 0.00 60.37 59.44 3ise h HIS 28 Cb 0.09 -0.23 -0.08 0.00 1.06 0.00 0.00 27.41 28.26 3ise h HIS 28 CO -0.02 0.39 -0.19 1.03 0.86 0.00 0.00 177.93 180.00 3ise h SER 29 N 0.73 -0.64 0.75 2.45 0.87 -0.38 -0.85 113.55 116.48 3ise h SER 29 Ca 0.26 0.14 -0.08 0.00 -1.23 0.00 0.00 61.79 60.88 3ise h SER 29 Cb 0.07 0.33 -0.01 0.00 -0.44 0.00 0.00 62.40 62.35 3ise h SER 29 CO -0.13 -0.23 -0.38 0.03 -0.53 0.00 0.00 176.83 175.60 3ise h ARG 30 N -0.15 0.00 0.12 2.24 -0.00 -0.96 -2.06 114.38 113.57 3ise h ARG 30 Ca 0.17 0.00 -0.01 0.00 -0.50 0.00 0.00 59.98 59.64 3ise h ARG 30 Cb 0.41 0.00 0.00 0.00 0.00 0.00 0.00 29.97 30.38 3ise h ARG 30 CO -0.42 0.38 -0.06 0.52 0.00 0.00 0.00 179.97 180.39 3ise h MET 31 N 0.00 -0.15 -0.47 0.04 2.86 -0.70 -0.05 114.93 116.45 3ise h MET 31 Ca -0.00 0.01 -0.00 0.00 -2.06 0.00 0.00 59.70 57.64 3ise h MET 31 Cb 0.85 0.03 -0.02 0.00 0.06 0.00 0.00 31.60 32.52 3ise h MET 31 CO 0.05 0.11 0.28 -1.49 1.06 0.00 0.00 176.91 176.92 3ise h TRP 32 N -0.40 0.62 -0.23 -0.22 6.55 -0.97 -1.27 115.95 120.03 3ise h TRP 32 Ca -0.02 0.00 -0.07 0.00 0.95 0.00 0.00 58.89 59.76 3ise h TRP 32 Cb 0.33 -0.20 -0.01 0.00 -0.86 0.00 0.00 29.16 28.42 3ise h TRP 32 CO 0.01 0.42 -0.12 -0.91 -1.05 0.00 0.00 178.44 176.78 3ise h ASN 33 N 0.65 0.51 -0.95 -3.49 -0.26 -1.21 -0.75 115.58 110.08 3ise h ASN 33 Ca 0.17 -0.42 0.20 0.00 -0.56 0.00 0.00 56.30 55.69 3ise h ASN 33 Cb -0.01 -0.14 -0.11 0.00 -1.06 0.00 0.00 38.32 37.00 3ise h ASN 33 CO -0.03 0.81 0.52 -0.78 -1.06 0.00 0.00 177.43 176.89 3ise h ASP 34 N 0.20 0.61 1.14 5.81 3.58 -0.58 0.76 116.42 127.93 3ise h ASP 34 Ca 0.05 0.12 0.00 0.00 0.42 0.00 0.00 57.03 57.62 3ise h ASP 34 Cb 0.63 0.02 0.00 0.00 1.72 0.00 0.00 39.33 41.70 3ise h ASP 34 CO 0.04 0.17 0.00 0.79 -2.88 0.00 0.00 179.24 177.35 3ise n TRP 35 N -4.87 0.40 -0.27 0.28 8.01 -0.52 -4.91 117.44 115.55 3ise n TRP 35 Ca 0.22 0.12 0.00 0.00 -1.31 0.00 0.00 57.50 56.53 3ise n TRP 35 Cb 0.59 -0.70 0.00 0.00 -2.01 0.00 0.00 31.31 29.20 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 1.25 0.86 3.02 6.99 0.00 0.26 -4.98 105.19 112.59 3ise n GLY 36 Ca 0.06 -0.03 -0.43 0.00 0.00 0.00 0.00 46.02 45.62 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 0.00 6.38 0.23 0.99 4.77 -0.39 -4.53 117.00 124.44 3ise n LEU 37 Ca 0.00 -5.07 0.11 0.00 -0.03 0.00 0.00 56.01 51.03 3ise n LEU 37 Cb 0.00 -1.34 0.42 0.00 -2.33 0.00 0.00 43.42 40.17 3ise n LEU 37 CO 0.00 1.58 0.82 0.11 -1.33 0.00 0.00 177.39 178.57 3ise h LYS 38 N 5.64 0.00 0.00 3.23 1.57 -1.25 -1.51 116.57 124.24 3ise h LYS 38 Ca 0.24 0.00 -0.19 0.00 -1.87 0.00 0.00 60.65 58.83 3ise h LYS 38 Cb 0.64 0.00 -0.03 0.00 0.08 0.00 0.00 32.23 32.93 3ise h LYS 38 CO 1.37 0.16 -0.90 -0.09 -0.57 0.00 0.00 179.45 179.41 3ise h ARG 39 N 0.00 0.00 0.04 3.15 2.43 -1.66 0.60 114.38 118.94 3ise h ARG 39 Ca -0.00 0.00 -0.13 0.00 -0.81 0.00 0.00 59.98 59.04 3ise h ARG 39 Cb 0.80 0.00 0.01 0.00 -0.42 0.00 0.00 29.97 30.36 3ise h ARG 39 CO 0.02 0.90 -0.52 -0.07 -1.51 0.00 0.00 179.97 178.79 3ise h LEU 40 N 0.00 0.38 -0.38 3.80 3.38 -1.59 -2.70 115.31 118.21 3ise h LEU 40 Ca -0.01 -0.85 0.08 0.00 0.09 0.00 0.00 57.88 57.19 3ise h LEU 40 Cb 1.67 -0.12 -0.09 0.00 0.09 0.00 0.00 40.66 42.21 3ise h LEU 40 CO 0.12 1.19 -0.24 1.23 0.09 0.00 0.00 178.44 180.82 3ise h GLY 41 N -0.38 -0.04 0.99 0.83 0.00 -1.23 0.05 103.07 103.29 3ise h GLY 41 Ca -0.08 0.31 -0.04 0.00 0.00 0.00 0.00 47.33 47.52 3ise h GLY 41 CO 0.10 -0.20 0.20 0.00 0.00 0.00 0.00 176.54 176.64 3ise h ALA 42 N 0.98 0.75 -0.79 3.60 0.00 -0.98 -0.34 119.26 122.49 3ise h ALA 42 Ca 0.18 -0.18 -0.05 0.00 0.00 0.00 0.00 54.91 54.86 3ise h ALA 42 Cb 0.47 -0.22 -0.03 0.00 0.00 0.00 0.00 17.79 18.00 3ise h ALA 42 CO -0.49 0.39 0.31 1.25 0.00 0.00 0.00 179.25 180.72 3ise h HIS 43 N 0.80 1.20 -0.18 0.00 6.17 -1.12 -2.47 115.15 119.55 3ise h HIS 43 Ca 0.19 -0.09 -0.17 0.00 0.71 0.00 0.00 60.37 61.01 3ise h HIS 43 Cb 0.25 -0.36 -0.00 0.00 2.52 0.00 0.00 27.41 29.82 3ise h HIS 43 CO 0.01 0.91 -0.58 1.49 0.71 0.00 0.00 177.93 180.47 3ise h GLU 44 N 1.14 0.59 -0.34 5.26 4.57 -0.66 -1.45 114.58 123.70 3ise h GLU 44 Ca 0.26 -0.39 0.06 0.00 -1.18 0.00 0.00 59.36 58.11 3ise h GLU 44 Cb 0.22 0.05 -0.05 0.00 -0.16 0.00 0.00 28.75 28.81 3ise h GLU 44 CO -0.02 1.00 0.03 -0.92 -1.18 0.00 0.00 179.01 177.92 3ise h TYR 45 N 0.45 0.05 -0.28 0.92 3.20 -0.99 -0.30 116.97 120.01 3ise h TYR 45 Ca 0.00 0.02 -0.06 0.00 3.14 0.00 0.00 58.73 61.83 3ise h TYR 45 Cb 1.14 0.03 -0.02 0.00 1.54 0.00 0.00 36.73 39.42 3ise h TYR 45 CO 0.05 -0.02 -0.09 0.45 -1.64 0.00 0.00 178.16 176.91 3ise h HIS 46 N 0.14 0.49 -0.36 -3.82 3.86 -0.94 0.74 115.15 115.25 3ise h HIS 46 Ca 0.16 -0.06 0.01 0.00 -1.16 0.00 0.00 60.37 59.32 3ise h HIS 46 Cb 0.20 -0.14 -0.02 0.00 1.06 0.00 0.00 27.41 28.52 3ise h HIS 46 CO -0.21 0.54 0.22 0.93 0.86 0.00 0.00 177.93 180.27 3ise h GLU 47 N 0.43 0.43 -0.20 2.45 4.39 -0.67 0.20 114.58 121.61 3ise h GLU 47 Ca 0.09 -0.03 0.04 0.00 0.34 0.00 0.00 59.36 59.80 3ise h GLU 47 Cb 0.42 -0.10 -0.04 0.00 -0.10 0.00 0.00 28.75 28.93 3ise h GLU 47 CO 0.02 0.29 -0.06 1.03 -1.16 0.00 0.00 179.01 179.13 3ise h SER 48 N 0.45 -0.22 -0.18 1.42 0.87 -0.46 -1.94 113.55 113.49 3ise h SER 48 Ca 0.14 0.07 0.03 0.00 -1.23 0.00 0.00 61.79 60.80 3ise h SER 48 Cb -0.02 0.14 -0.03 0.00 -0.44 0.00 0.00 62.40 62.05 3ise h SER 48 CO -0.05 -0.08 -0.03 0.40 -0.53 0.00 0.00 176.83 176.53 3ise h ILE 49 N -0.02 0.84 -1.04 2.23 1.08 -0.58 -1.30 117.51 118.72 3ise h ILE 49 Ca 0.10 -0.01 0.26 0.00 -0.39 0.00 0.00 64.86 64.83 3ise h ILE 49 Cb 0.17 0.82 -0.09 0.00 -3.07 0.00 0.00 36.82 34.65 3ise h ILE 49 CO -0.22 0.00 0.67 0.44 -0.69 0.00 0.00 178.15 178.36 3ise h ASP 50 N 0.02 0.43 0.12 1.72 5.19 -0.55 -1.93 116.42 121.42 3ise h ASP 50 Ca 0.08 0.08 -0.30 0.00 -0.62 0.00 0.00 57.03 56.27 3ise h ASP 50 Cb 0.12 0.01 0.03 0.00 0.18 0.00 0.00 39.33 39.67 3ise h ASP 50 CO -0.17 0.09 -1.25 -0.33 -3.12 0.00 0.00 179.24 174.47 3ise h GLU 51 N 0.38 0.62 -0.89 3.56 4.39 -0.48 -2.71 114.58 119.46 3ise h GLU 51 Ca 0.59 -0.84 0.24 0.00 0.34 0.00 0.00 59.36 59.69 3ise h GLU 51 Cb 1.51 0.28 -0.15 0.00 -0.10 0.00 0.00 28.75 30.29 3ise h GLU 51 CO -0.28 1.38 0.22 0.52 -1.16 0.00 0.00 179.01 179.69 3ise h MET 52 N 0.26 0.18 -0.47 2.33 2.86 -0.83 0.36 114.93 119.61 3ise h MET 52 Ca -0.19 -0.01 -0.10 0.00 -2.06 0.00 0.00 59.70 57.34 3ise h MET 52 Cb 1.92 -0.04 -0.02 0.00 0.06 0.00 0.00 31.60 33.52 3ise h MET 52 CO 0.24 0.12 -0.11 0.87 1.06 0.00 0.00 176.91 179.09 3ise h LYS 53 N 0.18 0.87 -0.29 1.72 1.57 -1.16 -0.48 116.57 118.99 3ise h LYS 53 Ca 0.56 -0.30 -0.02 0.00 -1.87 0.00 0.00 60.65 59.02 3ise h LYS 53 Cb 1.14 -0.07 -0.01 0.00 0.08 0.00 0.00 32.23 33.37 3ise h LYS 53 CO -0.68 0.94 0.10 0.45 -0.57 0.00 0.00 179.45 179.69 3ise h HIS 54 N 0.78 0.45 0.01 -1.35 3.86 -1.10 -1.85 115.15 115.94 3ise h HIS 54 Ca 0.13 -0.04 0.03 0.00 -1.16 0.00 0.00 60.37 59.33 3ise h HIS 54 Cb 0.62 -0.13 -0.05 0.00 1.06 0.00 0.00 27.41 28.92 3ise h HIS 54 CO 0.04 0.46 -0.30 0.00 0.86 0.00 0.00 177.93 178.98 3ise h ALA 55 N 0.94 -0.43 -0.19 2.45 0.00 -0.62 -1.32 119.26 120.08 3ise h ALA 55 Ca 0.09 -0.02 0.05 0.00 0.00 0.00 0.00 54.91 55.04 3ise h ALA 55 Cb 0.21 0.52 -0.06 0.00 0.00 0.00 0.00 17.79 18.46 3ise h ALA 55 CO -0.01 -0.81 -0.25 0.22 0.00 0.00 0.00 179.25 178.40 3ise h ASP 56 N -0.45 -0.79 -0.91 0.00 3.58 -1.01 0.78 116.42 117.62 3ise h ASP 56 Ca 0.06 0.13 0.14 0.00 0.42 0.00 0.00 57.03 57.79 3ise h ASP 56 Cb 0.53 0.36 -0.07 0.00 1.72 0.00 0.00 39.33 41.87 3ise h ASP 56 CO -0.25 -0.29 0.58 0.11 -2.88 0.00 0.00 179.24 176.52 3ise h LYS 57 N -0.28 0.70 -0.13 0.28 1.79 -1.24 -0.19 116.57 117.49 3ise h LYS 57 Ca 0.12 -0.04 -0.03 0.00 -2.18 0.00 0.00 60.65 58.51 3ise h LYS 57 Cb 0.47 -0.16 -0.00 0.00 -1.58 0.00 0.00 32.23 30.96 3ise h LYS 57 CO -0.35 0.46 -0.05 -0.07 -1.08 0.00 0.00 179.45 178.36 3ise h LEU 58 N 0.72 0.27 -0.60 2.94 3.38 0.28 -2.48 115.31 119.83 3ise h LEU 58 Ca 0.46 -0.39 0.07 0.00 0.09 0.00 0.00 57.88 58.11 3ise h LEU 58 Cb 0.71 -0.08 -0.06 0.00 0.09 0.00 0.00 40.66 41.33 3ise h LEU 58 CO -0.22 0.60 0.28 0.40 0.09 0.00 0.00 178.44 179.59 3ise h ILE 59 N -0.06 0.88 -0.85 1.22 2.04 -0.51 -1.13 117.51 119.10 3ise h ILE 59 Ca 0.03 -0.18 -0.02 0.00 1.00 0.00 0.00 64.86 65.70 3ise h ILE 59 Cb 0.49 0.32 -0.04 0.00 -0.74 0.00 0.00 36.82 36.85 3ise h ILE 59 CO 0.02 0.09 0.46 -0.33 0.00 0.00 0.00 178.15 178.39 3ise h GLU 60 N 0.51 1.19 -0.34 2.37 5.08 -0.95 -1.73 114.58 120.71 3ise h GLU 60 Ca 0.28 -0.14 -0.07 0.00 -1.00 0.00 0.00 59.36 58.44 3ise h GLU 60 Cb 0.26 -0.23 -0.01 0.00 0.50 0.00 0.00 28.75 29.27 3ise h GLU 60 CO -0.23 0.87 -0.05 -0.09 -1.00 0.00 0.00 179.01 178.52 3ise h ARG 61 N 1.19 0.63 0.48 2.33 9.65 -0.90 -1.18 114.38 126.57 3ise h ARG 61 Ca 0.30 -0.23 -0.02 0.00 -1.10 0.00 0.00 59.98 58.93 3ise h ARG 61 Cb 0.04 -0.04 0.00 0.00 -1.39 0.00 0.00 29.97 28.58 3ise h ARG 61 CO -0.05 0.78 -0.23 0.82 2.80 0.00 0.00 179.97 184.10 3ise h ILE 62 N 0.42 0.49 -0.96 1.20 2.04 -1.01 0.13 117.51 119.82 3ise h ILE 62 Ca 0.09 -0.29 0.25 0.00 1.00 0.00 0.00 64.86 65.91 3ise h ILE 62 Cb 0.53 0.62 -0.13 0.00 -0.74 0.00 0.00 36.82 37.10 3ise h ILE 62 CO 0.03 0.05 0.49 -0.07 0.00 0.00 0.00 178.15 178.65 3ise h LEU 63 N -0.82 0.48 -0.60 1.44 4.07 -1.35 0.19 115.31 118.71 3ise h LEU 63 Ca -0.07 0.16 -0.13 0.00 0.08 0.00 0.00 57.88 57.92 3ise h LEU 63 Cb 0.57 0.10 -0.01 0.00 1.08 0.00 0.00 40.66 42.40 3ise h LEU 63 CO 0.11 0.01 -0.25 0.15 -1.08 0.00 0.00 178.44 177.38 3ise h PHE 64 N 0.45 0.97 -0.05 1.13 3.57 -0.06 -1.24 116.94 121.70 3ise h PHE 64 Ca 0.62 -0.24 -0.01 0.00 3.53 0.00 0.00 57.97 61.88 3ise h PHE 64 Cb 1.23 -0.23 -0.00 0.00 2.79 0.00 0.00 35.95 39.74 3ise h PHE 64 CO -0.07 1.00 0.01 1.28 -2.23 0.00 0.00 178.31 178.30 3ise n LEU 65 N -4.10 1.73 -0.18 0.59 4.77 0.60 -4.82 117.00 115.59 3ise n LEU 65 Ca -0.00 -0.87 -0.02 0.00 -0.03 0.00 0.00 56.01 55.08 3ise n LEU 65 Cb 0.46 -0.52 -0.01 0.00 -2.33 0.00 0.00 43.42 41.02 3ise n LEU 65 CO 0.46 0.33 -0.02 -0.62 -1.33 0.00 0.00 177.39 176.20 3ise n GLU 66 N 0.11 -1.92 -1.83 3.23 1.02 -0.47 -3.93 120.64 116.85 3ise n GLU 66 Ca 0.03 0.46 -0.29 0.00 -0.02 0.00 0.00 57.16 57.34 3ise n GLU 66 Cb 0.38 -4.55 0.14 0.00 -0.02 0.00 0.00 31.44 27.39 3ise n GLU 66 CO 0.00 0.00 0.00 0.20 1.18 0.00 0.00 177.13 178.51 3ise s GLY 67 N -1.66 1.67 -0.31 0.62 0.00 -0.75 -4.97 107.32 101.92 3ise s GLY 67 Ca 0.00 -0.89 -0.07 0.00 0.00 0.00 0.00 44.72 43.76 3ise s GLY 67 CO 0.00 -0.25 0.10 1.08 0.00 0.00 0.00 173.10 174.02 3ise s LEU 68 N -5.84 3.99 0.16 0.66 1.43 -1.26 -3.95 118.68 113.86 3ise s LEU 68 Ca 0.68 -0.78 -0.31 0.00 -1.03 0.00 0.00 54.13 52.68 3ise s LEU 68 Cb -0.08 -1.89 -0.10 0.00 0.03 0.00 0.00 46.19 44.15 3ise s LEU 68 CO 0.52 -0.22 1.56 -2.84 0.23 0.00 0.00 176.35 175.59 3ise s PRO 69 N 1.49 4.22 -0.68 1.29 0.02 -1.26 -4.99 135.00 135.10 3ise s PRO 69 Ca 0.02 2.33 -0.16 0.00 0.02 0.00 0.00 61.00 63.21 3ise s PRO 69 Cb -0.18 -3.18 0.16 0.00 0.02 0.00 0.00 34.50 31.32 3ise s PRO 69 CO 0.03 -0.60 0.69 1.21 -0.33 0.00 0.00 177.00 178.00 3ise s ASN 70 N 1.19 6.42 -0.01 2.53 3.84 -1.26 -4.80 114.94 122.85 3ise s ASN 70 Ca 0.70 -2.05 0.18 0.00 0.21 0.00 0.00 52.86 51.90 3ise s ASN 70 Cb -0.43 -2.24 0.53 0.00 -0.55 0.00 0.00 41.25 38.56 3ise s ASN 70 CO 0.31 -0.83 1.44 0.18 -2.79 0.00 0.00 177.10 175.41 3ise n LEU 71 N 5.14 3.64 0.09 3.21 4.32 -1.26 -4.59 117.00 127.55 3ise n LEU 71 Ca -0.00 -2.03 -0.23 0.00 -0.02 0.00 0.00 56.01 53.72 3ise n LEU 71 Cb 0.44 -0.41 -0.15 0.00 -1.62 0.00 0.00 43.42 41.68 3ise n LEU 71 CO 0.47 0.89 -0.33 -0.61 -1.22 0.00 0.00 177.39 176.59 3ise h GLN 72 N 3.46 0.41 -5.27 3.23 5.75 -2.02 -3.44 115.11 117.23 3ise h GLN 72 Ca 0.00 -0.71 -0.66 0.00 -0.15 0.00 0.00 58.65 57.14 3ise h GLN 72 Cb 0.93 0.26 -0.16 0.00 1.07 0.00 0.00 27.48 29.58 3ise h GLN 72 CO 0.01 1.34 0.03 -0.51 -2.65 0.00 0.00 178.83 177.05 3ise s ASP 73 N -7.32 6.31 -0.27 -0.69 1.01 -1.26 -5.04 116.67 109.41 3ise s ASP 73 Ca -0.14 -0.30 -0.11 0.00 0.71 0.00 0.00 52.55 52.72 3ise s ASP 73 Cb 0.04 -2.29 -0.05 0.00 1.01 0.00 0.00 42.92 41.63 3ise s ASP 73 CO 0.87 -0.66 0.17 -0.22 0.21 0.00 0.00 175.17 175.54 3ise s LEU 74 N 2.59 3.97 0.00 1.23 2.96 -1.26 -4.93 118.68 123.24 3ise s LEU 74 Ca 0.20 -0.01 0.00 0.00 -0.22 0.00 0.00 54.13 54.10 3ise s LEU 74 Cb -0.15 -2.10 0.00 0.00 0.50 0.00 0.00 46.19 44.44 3ise s LEU 74 CO 0.16 -0.03 0.00 0.61 -1.32 0.00 0.00 176.35 175.77 3ise n GLY 75 N 4.92 -3.24 3.68 7.98 0.00 -1.26 -4.96 105.19 112.31 3ise n GLY 75 Ca -0.14 -1.27 -0.39 0.00 0.00 0.00 0.00 46.02 44.22 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 -1.52 4.25 0.62 1.61 2.47 -1.26 -4.98 119.74 120.94 3ise s LYS 76 Ca 0.00 0.52 -0.17 0.00 -1.56 0.00 0.00 55.97 54.77 3ise s LYS 76 Cb 0.00 -3.53 -0.02 0.00 -1.46 0.00 0.00 37.83 32.82 3ise s LYS 76 CO 0.00 -0.09 1.14 -0.51 0.16 0.00 0.00 175.35 176.05 3ise s LEU 77 N 1.42 3.54 -0.71 5.43 1.02 -1.26 -5.02 118.68 123.10 3ise s LEU 77 Ca 0.27 2.15 0.01 0.00 0.02 0.00 0.00 54.13 56.58 3ise s LEU 77 Cb -0.16 -4.57 0.17 0.00 0.02 0.00 0.00 46.19 41.66 3ise s LEU 77 CO 0.11 -1.56 0.52 -0.76 0.02 0.00 0.00 176.35 174.68 3ise s LEU 78 N -4.44 5.03 -0.41 1.79 1.43 -1.26 -5.07 118.68 115.74 3ise s LEU 78 Ca 0.71 -3.45 -0.21 0.00 -1.03 0.00 0.00 54.13 50.15 3ise s LEU 78 Cb -0.24 -1.76 0.02 0.00 0.03 0.00 0.00 46.19 44.24 3ise s LEU 78 CO 0.36 -0.20 0.68 -0.63 0.23 0.00 0.00 176.35 176.79 3ise s ILE 79 N -0.91 4.80 1.17 -0.59 -1.09 -1.26 -4.73 121.20 118.58 3ise s ILE 79 Ca 0.22 0.36 -0.19 0.00 -2.23 0.00 0.00 60.65 58.81 3ise s ILE 79 Cb -0.13 -4.20 0.27 0.00 -1.58 0.00 0.00 42.46 36.83 3ise s ILE 79 CO -0.09 -0.54 1.14 -0.83 -1.23 0.00 0.00 174.94 173.38 3ise s GLY 80 N 1.97 1.61 0.00 6.18 0.00 -1.26 -4.99 107.32 110.83 3ise s GLY 80 Ca 0.25 -0.97 0.00 0.00 0.00 0.00 0.00 44.72 44.00 3ise s GLY 80 CO 0.19 -0.11 0.00 -2.21 0.00 0.00 0.00 173.10 170.97 3ise n GLU 81 N -4.63 3.39 -4.06 2.90 2.13 -1.26 -4.81 120.64 114.31 3ise n GLU 81 Ca 0.13 0.00 -0.12 0.00 0.66 0.00 0.00 57.16 57.83 3ise n GLU 81 Cb 0.59 -0.50 -0.05 0.00 0.27 0.00 0.00 31.44 31.75 3ise n GLU 81 CO 0.00 0.00 0.00 0.54 -0.41 0.00 0.00 177.13 177.26 3ise s ASN 82 N -0.82 0.41 0.11 4.31 2.20 -1.26 -5.04 114.94 114.85 3ise s ASN 82 Ca 0.00 -1.26 -0.28 0.00 -0.94 0.00 0.00 52.86 50.39 3ise s ASN 82 Cb 0.00 0.60 -0.10 0.00 -2.00 0.00 0.00 41.25 39.75 3ise s ASN 82 CO 0.00 -1.19 1.64 0.74 -2.94 0.00 0.00 177.10 175.35 3ise h THR 83 N 2.23 0.45 -0.74 0.54 2.02 -1.99 0.84 112.91 116.26 3ise h THR 83 Ca -0.29 0.00 0.15 0.00 0.77 0.00 0.00 66.41 67.04 3ise h THR 83 Cb 1.25 0.45 -0.10 0.00 -1.74 0.00 0.00 68.15 68.00 3ise h THR 83 CO 0.39 0.00 0.25 -0.61 0.37 0.00 0.00 175.52 175.92 3ise h GLN 84 N -0.50 0.36 -0.10 6.66 4.15 -2.00 -0.50 115.11 123.18 3ise h GLN 84 Ca 0.01 -0.02 -0.14 0.00 0.77 0.00 0.00 58.65 59.27 3ise h GLN 84 Cb 0.49 -0.08 0.01 0.00 0.21 0.00 0.00 27.48 28.11 3ise h GLN 84 CO -0.11 0.24 -0.49 1.49 -1.93 0.00 0.00 178.83 178.03 3ise h GLU 85 N 0.37 0.51 -0.39 1.69 4.81 -1.73 -2.27 114.58 117.56 3ise h GLU 85 Ca 0.41 -0.41 0.08 0.00 -0.13 0.00 0.00 59.36 59.31 3ise h GLU 85 Cb 0.66 0.08 -0.07 0.00 0.63 0.00 0.00 28.75 30.05 3ise h GLU 85 CO -0.44 1.04 -0.10 0.52 -0.73 0.00 0.00 179.01 179.30 3ise h MET 86 N 0.10 0.00 0.01 1.92 2.86 -0.23 0.11 114.93 119.70 3ise h MET 86 Ca -0.03 -0.00 0.03 0.00 -2.06 0.00 0.00 59.70 57.64 3ise h MET 86 Cb 1.13 -0.00 -0.04 0.00 0.06 0.00 0.00 31.60 32.75 3ise h MET 86 CO 0.10 0.00 -0.20 -0.07 1.06 0.00 0.00 176.91 177.80 3ise h LEU 87 N 0.00 -0.60 -0.68 1.22 3.38 -1.04 -1.82 115.31 115.78 3ise h LEU 87 Ca 0.19 0.08 0.08 0.00 0.09 0.00 0.00 57.88 58.32 3ise h LEU 87 Cb 0.28 0.25 -0.06 0.00 0.09 0.00 0.00 40.66 41.21 3ise h LEU 87 CO -0.40 -0.27 0.35 -0.61 0.09 0.00 0.00 178.44 177.60 3ise h GLN 88 N -0.33 0.60 0.27 1.13 5.75 -1.10 0.22 115.11 121.66 3ise h GLN 88 Ca 0.06 -0.04 0.00 0.00 -0.15 0.00 0.00 58.65 58.53 3ise h GLN 88 Cb 0.40 -0.13 -0.03 0.00 1.07 0.00 0.00 27.48 28.79 3ise h GLN 88 CO -0.18 0.40 -0.33 0.00 -2.65 0.00 0.00 178.83 176.06 3ise h ASP 90 N -0.65 0.71 -0.19 0.00 3.32 -0.95 0.05 116.42 118.71 3ise h ASP 90 Ca -0.01 0.12 -0.03 0.00 0.02 0.00 0.00 57.03 57.14 3ise h ASP 90 Cb 0.61 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 40.16 3ise h ASP 90 CO -0.10 0.17 0.02 0.25 -1.72 0.00 0.00 179.24 177.87 3ise h LEU 91 N 0.65 0.32 -0.55 1.55 5.85 0.37 -1.23 115.31 122.27 3ise h LEU 91 Ca 0.61 -0.28 0.06 0.00 0.84 0.00 0.00 57.88 59.11 3ise h LEU 91 Cb 1.08 -0.08 -0.05 0.00 0.37 0.00 0.00 40.66 41.97 3ise h LEU 91 CO -0.44 0.52 0.26 0.78 -0.34 0.00 0.00 178.44 179.22 3ise h ASN 92 N 0.10 0.35 -0.76 1.25 2.35 0.41 0.30 115.58 119.58 3ise h ASN 92 Ca 0.06 0.04 0.04 0.00 -0.55 0.00 0.00 56.30 55.89 3ise h ASN 92 Cb 0.34 -0.02 -0.05 0.00 0.05 0.00 0.00 38.32 38.64 3ise h ASN 92 CO 0.01 0.24 0.48 0.25 -1.65 0.00 0.00 177.43 176.75 3ise h LEU 93 N 0.50 0.77 -0.36 1.61 5.85 -0.89 0.12 115.31 122.91 3ise h LEU 93 Ca 0.25 0.01 -0.19 0.00 0.84 0.00 0.00 57.88 58.80 3ise h LEU 93 Cb 0.20 -0.16 -0.01 0.00 0.37 0.00 0.00 40.66 41.06 3ise h LEU 93 CO -0.20 0.52 -0.82 -0.33 -0.34 0.00 0.00 178.44 177.27 3ise h GLU 94 N 0.91 0.20 0.02 1.25 4.39 -0.55 -1.25 114.58 119.55 3ise h GLU 94 Ca 0.32 -0.20 -0.00 0.00 0.34 0.00 0.00 59.36 59.82 3ise h GLU 94 Cb 0.07 0.05 0.00 0.00 -0.10 0.00 0.00 28.75 28.77 3ise h GLU 94 CO -0.13 0.91 -0.01 -0.07 -1.16 0.00 0.00 179.01 178.55 3ise h LEU 95 N 0.12 -0.02 -0.86 1.33 3.38 0.09 -2.15 115.31 117.20 3ise h LEU 95 Ca -0.03 -0.04 0.07 0.00 0.09 0.00 0.00 57.88 57.96 3ise h LEU 95 Cb 1.42 0.01 -0.07 0.00 0.09 0.00 0.00 40.66 42.11 3ise h LEU 95 CO 0.12 0.03 0.52 0.50 0.09 0.00 0.00 178.44 179.71 3ise h LYS 96 N -0.07 0.90 -0.02 1.13 1.63 -0.85 -2.39 116.57 116.90 3ise h LYS 96 Ca -0.00 -0.05 -0.21 0.00 -0.85 0.00 0.00 60.65 59.53 3ise h LYS 96 Cb 0.06 -0.20 -0.00 0.00 -0.60 0.00 0.00 32.23 31.49 3ise h LYS 96 CO 0.00 0.60 -0.88 0.00 -3.45 0.00 0.00 179.45 175.72 3ise h ALA 97 N 1.42 0.44 -0.60 5.00 0.00 -1.13 -2.37 119.26 122.02 3ise h ALA 97 Ca 0.39 -0.69 0.06 0.00 0.00 0.00 0.00 54.91 54.67 3ise h ALA 97 Cb 0.23 -0.04 -0.05 0.00 0.00 0.00 0.00 17.79 17.93 3ise h ALA 97 CO -0.19 0.82 0.31 1.15 0.00 0.00 0.00 179.25 181.33 3ise h THR 98 N 0.23 0.93 0.16 0.00 2.02 -1.16 -0.88 112.91 114.20 3ise h THR 98 Ca -0.06 -0.20 -0.01 0.00 0.77 0.00 0.00 66.41 66.91 3ise h THR 98 Cb 1.50 0.31 0.00 0.00 -1.74 0.00 0.00 68.15 68.22 3ise h THR 98 CO 0.15 0.10 -0.08 0.50 0.37 0.00 0.00 175.52 176.57 3ise h LYS 99 N 0.57 -0.21 -0.46 6.66 3.64 -0.93 -2.35 116.57 123.50 3ise h LYS 99 Ca 0.27 0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.67 3ise h LYS 99 Cb 0.20 0.05 -0.02 0.00 -0.41 0.00 0.00 32.23 32.05 3ise h LYS 99 CO -0.19 -0.07 0.30 -0.44 -2.27 0.00 0.00 179.45 176.77 3ise h ASP 100 N -0.30 0.53 -0.25 4.20 3.32 -1.32 -1.46 116.42 121.14 3ise h ASP 100 Ca -0.02 -0.02 -0.04 0.00 0.02 0.00 0.00 57.03 56.97 3ise h ASP 100 Cb 0.23 -0.13 -0.02 0.00 0.22 0.00 0.00 39.33 39.63 3ise h ASP 100 CO 0.04 0.39 0.02 -0.07 -1.72 0.00 0.00 179.24 177.90 3ise h LEU 101 N 0.62 0.49 -0.21 1.55 -0.00 -0.78 -1.71 115.31 115.27 3ise h LEU 101 Ca 0.17 -0.08 -0.22 0.00 -0.00 0.00 0.00 57.88 57.74 3ise h LEU 101 Cb -0.06 -0.13 0.00 0.00 -0.00 0.00 0.00 40.66 40.48 3ise h LEU 101 CO -0.03 0.54 -0.89 0.03 -0.00 0.00 0.00 178.44 178.09 3ise h ARG 102 N 0.51 0.45 -0.30 1.13 3.08 -0.76 -2.02 114.38 116.47 3ise h ARG 102 Ca 0.11 -0.45 -0.06 0.00 0.07 0.00 0.00 59.98 59.66 3ise h ARG 102 Cb 0.29 0.12 -0.01 0.00 0.08 0.00 0.00 29.97 30.45 3ise h ARG 102 CO 0.01 1.10 -0.03 0.93 -1.07 0.00 0.00 179.97 180.90 3ise h GLU 103 N 0.27 0.55 -0.90 0.04 5.08 -1.28 -1.82 114.58 116.51 3ise h GLU 103 Ca -0.07 -0.19 0.06 0.00 -1.00 0.00 0.00 59.36 58.16 3ise h GLU 103 Cb 1.52 -0.04 -0.06 0.00 0.50 0.00 0.00 28.75 30.66 3ise h GLU 103 CO 0.16 0.72 0.57 0.00 -1.00 0.00 0.00 179.01 179.46 3ise h ALA 104 N 0.81 1.25 -0.50 3.43 0.00 -1.25 -1.66 119.26 121.35 3ise h ALA 104 Ca 0.08 -0.01 -0.13 0.00 0.00 0.00 0.00 54.91 54.85 3ise h ALA 104 Cb 0.50 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 18.02 3ise h ALA 104 CO 0.02 0.32 -0.19 0.82 0.00 0.00 0.00 179.25 180.22 3ise h ILE 105 N 1.03 1.27 -0.03 0.00 2.04 -1.18 0.52 117.51 121.16 3ise h ILE 105 Ca 0.39 -1.36 0.00 0.00 1.00 0.00 0.00 64.86 64.89 3ise h ILE 105 Cb 0.18 1.09 -0.00 0.00 -0.74 0.00 0.00 36.82 37.34 3ise h ILE 105 CO -0.18 0.47 0.02 0.58 0.00 0.00 0.00 178.15 179.04 3ise h VAL 106 N 0.87 1.01 -0.95 1.67 2.07 -0.90 -2.47 116.25 117.56 3ise h VAL 106 Ca 0.12 -0.01 0.04 0.00 0.82 0.00 0.00 66.70 67.66 3ise h VAL 106 Cb 0.77 0.97 -0.06 0.00 -1.52 0.00 0.00 31.29 31.46 3ise h VAL 106 CO 0.06 0.01 0.62 -0.74 0.02 0.00 0.00 177.57 177.54 3ise h HIS 107 N 0.03 1.15 -0.61 1.57 -0.00 -0.89 -2.17 115.15 114.24 3ise h HIS 107 Ca 0.01 0.03 -0.01 0.00 -0.00 0.00 0.00 60.37 60.40 3ise h HIS 107 Cb -0.00 -0.38 -0.03 0.00 -0.00 0.00 0.00 27.41 26.99 3ise h HIS 107 CO -0.08 0.66 0.33 0.00 -0.00 0.00 0.00 177.93 178.85 3ise h GLU 109 N 0.83 0.44 -0.09 0.00 4.57 -1.16 0.27 114.58 119.44 3ise h GLU 109 Ca 0.22 -0.10 -0.22 0.00 -1.18 0.00 0.00 59.36 58.07 3ise h GLU 109 Cb 0.05 -0.06 0.01 0.00 -0.16 0.00 0.00 28.75 28.58 3ise h GLU 109 CO -0.03 0.51 -0.84 0.37 -1.18 0.00 0.00 179.01 177.84 3ise h GLN 110 N 0.42 0.66 -0.11 1.92 4.15 -1.12 -2.87 115.11 118.16 3ise h GLN 110 Ca 0.09 -0.59 0.00 0.00 0.77 0.00 0.00 58.65 58.92 3ise h GLN 110 Cb 0.36 0.14 0.00 0.00 0.21 0.00 0.00 27.48 28.19 3ise h GLN 110 CO 0.02 1.20 0.00 1.33 -1.93 0.00 0.00 178.83 179.44 3ise n VAL 111 N -3.88 0.13 -0.99 2.39 0.24 -0.98 -4.95 118.33 110.28 3ise n VAL 111 Ca -0.07 -0.34 0.00 0.00 -2.04 0.00 0.00 64.34 61.88 3ise n VAL 111 Cb 0.77 0.55 0.00 0.00 -1.47 0.00 0.00 33.84 33.69 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 0.41 0.00 -1.98 6.34 8.25 -0.57 -4.95 115.22 122.72 3ise n HIS 112 Ca 0.17 0.00 -0.42 0.00 -0.26 0.00 0.00 57.72 57.21 3ise n HIS 112 Cb 0.38 -0.32 0.00 0.00 1.12 0.00 0.00 29.99 31.17 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 1.27 4.23 0.25 0.41 -0.08 0.84 -4.75 116.55 118.73 3ise n ASP 113 Ca 0.00 -2.89 0.13 0.00 -1.51 0.00 0.00 54.79 50.52 3ise n ASP 113 Cb 0.00 -1.65 0.64 0.00 2.34 0.00 0.00 41.12 42.45 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 6.27 0.00 0.06 -0.67 0.05 -1.93 -2.40 116.97 118.36 3ise h TYR 114 Ca 0.52 0.00 -0.00 0.00 0.05 0.00 0.00 58.73 59.30 3ise h TYR 114 Cb 0.68 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.43 3ise h TYR 114 CO 1.42 0.14 -0.03 0.28 -1.05 0.00 0.00 178.16 178.92 3ise h VAL 115 N 0.00 1.15 -0.21 -2.88 2.07 -1.96 -2.70 116.25 111.73 3ise h VAL 115 Ca -0.00 -1.53 0.06 0.00 0.82 0.00 0.00 66.70 66.05 3ise h VAL 115 Cb 0.51 2.04 -0.01 0.00 -1.52 0.00 0.00 31.29 32.31 3ise h VAL 115 CO 0.02 0.34 0.20 0.28 0.02 0.00 0.00 177.57 178.42 3ise h SER 116 N -0.87 0.00 -0.04 0.57 0.02 -1.96 -0.01 113.55 111.26 3ise h SER 116 Ca -0.01 0.00 -0.00 0.00 -0.84 0.00 0.00 61.79 60.94 3ise h SER 116 Cb 0.62 0.00 -0.00 0.00 0.14 0.00 0.00 62.40 63.16 3ise h SER 116 CO 0.01 0.00 0.01 -0.09 -1.14 0.00 0.00 176.83 175.63 3ise h ARG 117 N 0.00 0.06 -0.07 3.45 2.43 -1.42 -2.35 114.38 116.48 3ise h ARG 117 Ca 0.10 -0.01 -0.00 0.00 -0.81 0.00 0.00 59.98 59.26 3ise h ARG 117 Cb 0.49 -0.01 -0.00 0.00 -0.42 0.00 0.00 29.97 30.03 3ise h ARG 117 CO -0.00 0.22 0.04 0.22 -1.51 0.00 0.00 179.97 178.94 3ise h ASP 118 N -0.12 0.08 -0.82 -3.80 3.58 -0.70 0.20 116.42 114.85 3ise h ASP 118 Ca 0.01 -0.04 0.17 0.00 0.42 0.00 0.00 57.03 57.59 3ise h ASP 118 Cb 0.19 -0.02 -0.11 0.00 1.72 0.00 0.00 39.33 41.11 3ise h ASP 118 CO -0.00 0.10 0.34 0.25 -2.88 0.00 0.00 179.24 177.05 3ise h LEU 119 N 0.06 0.31 -0.23 2.28 6.46 -1.30 -1.39 115.31 121.51 3ise h LEU 119 Ca 0.03 0.13 -0.14 0.00 -0.12 0.00 0.00 57.88 57.77 3ise h LEU 119 Cb 0.03 0.10 -0.00 0.00 -0.73 0.00 0.00 40.66 40.06 3ise h LEU 119 CO -0.00 0.08 -0.39 -0.07 -0.62 0.00 0.00 178.44 177.43 3ise h LEU 120 N 0.44 0.74 -1.31 2.25 3.38 -0.74 -2.02 115.31 118.04 3ise h LEU 120 Ca 0.47 -0.53 0.06 0.00 0.09 0.00 0.00 57.88 57.97 3ise h LEU 120 Cb 0.78 -0.21 -0.05 0.00 0.09 0.00 0.00 40.66 41.27 3ise h LEU 120 CO -0.45 1.13 0.51 0.50 0.09 0.00 0.00 178.44 180.21 3ise h LYS 121 N 0.37 0.82 0.01 1.13 1.63 -0.11 0.42 116.57 120.83 3ise h LYS 121 Ca 0.02 -0.05 -0.00 0.00 -0.85 0.00 0.00 60.65 59.77 3ise h LYS 121 Cb 0.99 -0.18 0.00 0.00 -0.60 0.00 0.00 32.23 32.43 3ise h LYS 121 CO 0.09 0.54 -0.00 -0.44 -3.45 0.00 0.00 179.45 176.18 3ise h ASP 122 N 0.84 -0.01 -0.79 4.20 3.32 -1.25 -2.10 116.42 120.64 3ise h ASP 122 Ca 0.33 -0.57 0.15 0.00 0.02 0.00 0.00 57.03 56.96 3ise h ASP 122 Cb 0.23 0.00 -0.10 0.00 0.22 0.00 0.00 39.33 39.68 3ise h ASP 122 CO -0.11 0.57 0.35 0.40 -1.72 0.00 0.00 179.24 178.73 3ise h ILE 123 N -0.60 0.67 0.29 0.35 2.04 -0.78 -2.66 117.51 116.82 3ise h ILE 123 Ca -0.00 -0.17 -0.01 0.00 1.00 0.00 0.00 64.86 65.67 3ise h ILE 123 Cb 0.58 0.13 0.00 0.00 -0.74 0.00 0.00 36.82 36.79 3ise h ILE 123 CO 0.00 0.09 -0.14 0.25 0.00 0.00 0.00 178.15 178.35 3ise h LEU 124 N 0.50 -0.33 -1.62 1.44 5.85 -0.03 -1.24 115.31 119.88 3ise h LEU 124 Ca 0.44 0.01 0.11 0.00 0.84 0.00 0.00 57.88 59.27 3ise h LEU 124 Cb 0.66 0.09 -0.04 0.00 0.37 0.00 0.00 40.66 41.73 3ise h LEU 124 CO -0.40 -0.23 0.43 -0.08 -0.34 0.00 0.00 178.44 177.83 3ise h GLU 125 N -0.40 0.40 -0.20 1.25 4.81 -1.20 0.39 114.58 119.63 3ise h GLU 125 Ca -0.04 -0.02 -0.19 0.00 -0.13 0.00 0.00 59.36 58.98 3ise h GLU 125 Cb 0.31 -0.09 0.00 0.00 0.63 0.00 0.00 28.75 29.60 3ise h GLU 125 CO 0.07 0.27 -0.63 1.03 -0.73 0.00 0.00 179.01 179.01 3ise h SER 126 N 0.42 0.80 -0.31 1.04 0.87 -1.04 -2.31 113.55 113.02 3ise h SER 126 Ca 0.30 -0.47 -0.11 0.00 -1.23 0.00 0.00 61.79 60.29 3ise h SER 126 Cb 0.63 -0.23 -0.02 0.00 -0.44 0.00 0.00 62.40 62.34 3ise h SER 126 CO -0.09 1.23 -0.19 -0.33 -0.53 0.00 0.00 176.83 176.93 3ise h GLU 127 N 0.52 0.78 0.00 2.24 4.39 0.17 -1.49 114.58 121.19 3ise h GLU 127 Ca -0.01 -0.30 -0.02 0.00 0.34 0.00 0.00 59.36 59.37 3ise h GLU 127 Cb 1.22 -0.05 -0.00 0.00 -0.10 0.00 0.00 28.75 29.82 3ise h GLU 127 CO 0.13 0.91 -0.11 0.93 -1.16 0.00 0.00 179.01 179.70 3ise h GLU 128 N 0.69 0.00 0.00 2.33 5.08 -0.24 -0.03 114.58 122.41 3ise h GLU 128 Ca 0.10 0.00 -0.26 0.00 -1.00 0.00 0.00 59.36 58.20 3ise h GLU 128 Cb 0.69 0.00 0.02 0.00 0.50 0.00 0.00 28.75 29.96 3ise h GLU 128 CO 0.05 0.11 -1.03 0.93 -1.00 0.00 0.00 179.01 178.07 3ise h GLU 129 N 0.00 0.65 -0.64 2.33 5.08 -0.89 -2.80 114.58 118.30 3ise h GLU 129 Ca -0.00 -0.71 -0.01 0.00 -1.00 0.00 0.00 59.36 57.65 3ise h GLU 129 Cb 0.22 0.20 -0.03 0.00 0.50 0.00 0.00 28.75 29.64 3ise h GLU 129 CO 0.01 1.29 0.38 1.25 -1.00 0.00 0.00 179.01 180.94 3ise h HIS 130 N 0.36 0.86 -0.87 4.33 2.76 -0.46 -2.19 115.15 119.95 3ise h HIS 130 Ca -0.12 -0.01 0.09 0.00 -2.20 0.00 0.00 60.37 58.13 3ise h HIS 130 Cb 1.69 -0.28 -0.07 0.00 1.55 0.00 0.00 27.41 30.29 3ise h HIS 130 CO 0.10 0.60 0.52 0.82 -1.30 0.00 0.00 177.93 178.67 3ise h ILE 131 N 0.88 0.94 -0.72 6.26 2.04 -0.98 -1.51 117.51 124.43 3ise h ILE 131 Ca 0.23 -0.30 -0.04 0.00 1.00 0.00 0.00 64.86 65.75 3ise h ILE 131 Cb 0.00 -0.01 -0.03 0.00 -0.74 0.00 0.00 36.82 36.04 3ise h ILE 131 CO -0.04 0.16 0.29 -0.78 0.00 0.00 0.00 178.15 177.78 3ise h ASP 132 N 0.88 0.98 -0.09 1.72 3.58 -1.16 0.13 116.42 122.47 3ise h ASP 132 Ca 0.41 -0.17 -0.00 0.00 0.42 0.00 0.00 57.03 57.70 3ise h ASP 132 Cb 0.34 -0.25 -0.00 0.00 1.72 0.00 0.00 39.33 41.13 3ise h ASP 132 CO -0.23 0.88 0.05 0.22 -2.88 0.00 0.00 179.24 177.28 3ise h TYR 133 N 1.02 0.11 0.64 0.28 3.20 -0.93 -0.84 116.97 120.45 3ise h TYR 133 Ca 0.24 0.00 -0.02 0.00 3.14 0.00 0.00 58.73 62.09 3ise h TYR 133 Cb 0.20 -0.04 -0.01 0.00 1.54 0.00 0.00 36.73 38.42 3ise h TYR 133 CO 0.01 0.11 -0.49 -0.07 -1.64 0.00 0.00 178.16 176.08 3ise h LEU 134 N 0.08 -1.29 -0.51 2.82 4.07 -1.03 0.93 115.31 120.39 3ise h LEU 134 Ca 0.03 0.09 0.05 0.00 0.08 0.00 0.00 57.88 58.13 3ise h LEU 134 Cb 0.03 0.40 -0.05 0.00 1.08 0.00 0.00 40.66 42.12 3ise h LEU 134 CO -0.01 -0.70 0.23 -0.33 -1.08 0.00 0.00 178.44 176.56 3ise h GLU 135 N -1.09 0.44 -0.30 1.13 5.08 -0.74 -0.66 114.58 118.44 3ise h GLU 135 Ca -0.08 -0.03 0.05 0.00 -1.00 0.00 0.00 59.36 58.30 3ise h GLU 135 Cb 0.90 -0.10 -0.05 0.00 0.50 0.00 0.00 28.75 30.00 3ise h GLU 135 CO 0.02 0.29 -0.02 1.15 -1.00 0.00 0.00 179.01 179.45 3ise h THR 136 N 0.45 0.76 -0.53 1.13 2.02 -1.03 0.22 112.91 115.93 3ise h THR 136 Ca 0.23 -0.02 -0.00 0.00 0.77 0.00 0.00 66.41 67.39 3ise h THR 136 Cb 0.19 0.69 -0.03 0.00 -1.74 0.00 0.00 68.15 67.26 3ise h THR 136 CO -0.19 0.01 0.31 1.56 0.37 0.00 0.00 175.52 177.58 3ise h GLN 137 N 0.06 0.72 -0.24 6.66 1.08 0.35 0.13 115.11 123.87 3ise h GLN 137 Ca 0.14 -0.07 0.05 0.00 -1.45 0.00 0.00 58.65 57.32 3ise h GLN 137 Cb 0.20 -0.15 -0.04 0.00 -0.05 0.00 0.00 27.48 27.44 3ise h GLN 137 CO -0.26 0.53 -0.05 -0.07 -0.95 0.00 0.00 178.83 178.03 3ise h LEU 138 N 0.71 -0.21 -1.65 1.46 4.07 -0.81 -1.67 115.31 117.20 3ise h LEU 138 Ca 0.19 0.07 0.12 0.00 0.08 0.00 0.00 57.88 58.34 3ise h LEU 138 Cb 0.00 0.14 -0.04 0.00 1.08 0.00 0.00 40.66 41.85 3ise h LEU 138 CO -0.03 -0.07 0.44 1.23 -1.08 0.00 0.00 178.44 178.92 3ise h GLY 139 N 0.01 0.57 1.82 0.83 0.00 0.32 -2.73 103.07 103.89 3ise h GLY 139 Ca 0.12 -0.16 -0.20 0.00 0.00 0.00 0.00 47.33 47.09 3ise h GLY 139 CO -0.24 0.08 -0.92 1.41 0.00 0.00 0.00 176.54 176.87 3ise h LEU 140 N 0.37 0.20 -1.20 3.11 3.38 0.10 -2.84 115.31 118.43 3ise h LEU 140 Ca 0.31 -0.18 0.02 0.00 0.09 0.00 0.00 57.88 58.12 3ise h LEU 140 Cb 0.71 -0.06 -0.04 0.00 0.09 0.00 0.00 40.66 41.35 3ise h LEU 140 CO -0.09 1.01 0.55 0.40 0.09 0.00 0.00 178.44 180.40 3ise h ILE 141 N 0.08 1.19 -0.07 1.22 2.04 -1.05 -0.70 117.51 120.21 3ise h ILE 141 Ca -0.04 -0.37 -0.00 0.00 1.00 0.00 0.00 64.86 65.44 3ise h ILE 141 Cb 1.57 0.00 -0.00 0.00 -0.74 0.00 0.00 36.82 37.65 3ise h ILE 141 CO 0.14 0.20 0.04 1.56 0.00 0.00 0.00 178.15 180.08 3ise h GLN 142 N 1.09 0.10 0.02 2.37 1.08 -1.47 0.33 115.11 118.63 3ise h GLN 142 Ca 0.31 -0.01 -0.23 0.00 -1.45 0.00 0.00 58.65 57.27 3ise h GLN 142 Cb -0.08 -0.02 0.00 0.00 -0.05 0.00 0.00 27.48 27.33 3ise h GLN 142 CO -0.07 0.15 -0.98 0.87 -0.95 0.00 0.00 178.83 177.85 3ise h LYS 143 N 0.03 0.38 0.00 1.46 1.57 -1.19 -3.32 116.57 115.49 3ise h LYS 143 Ca 0.03 -0.43 0.00 0.00 -1.87 0.00 0.00 60.65 58.38 3ise h LYS 143 Cb 0.08 0.13 0.00 0.00 0.08 0.00 0.00 32.23 32.52 3ise h LYS 143 CO -0.00 1.11 -0.64 1.33 -0.57 0.00 0.00 179.45 180.68 3ise n VAL 144 N -3.71 0.00 0.00 0.50 0.24 -0.32 -5.11 118.33 109.93 3ise n VAL 144 Ca -0.07 -0.22 0.00 0.00 -2.04 0.00 0.00 64.34 62.01 3ise n VAL 144 Cb 0.86 0.95 0.00 0.00 -1.47 0.00 0.00 33.84 34.18 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 1.32 -0.73 0.11 7.63 0.00 0.10 -4.39 105.19 109.23 3ise n GLY 145 Ca 0.02 -1.53 -0.13 0.00 0.00 0.00 0.00 46.02 44.38 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 -0.15 0.02 0.99 5.85 -1.90 -1.63 115.31 118.48 3ise h LEU 146 Ca 0.00 -0.17 0.02 0.00 0.84 0.00 0.00 57.88 58.57 3ise h LEU 146 Cb 0.00 0.04 -0.03 0.00 0.37 0.00 0.00 40.66 41.04 3ise h LEU 146 CO 0.00 0.08 -0.16 -0.33 -0.34 0.00 0.00 178.44 177.69 3ise h GLU 147 N -0.40 -0.27 -1.00 1.25 5.08 -1.93 -1.09 114.58 116.22 3ise h GLU 147 Ca -0.02 0.02 0.19 0.00 -1.00 0.00 0.00 59.36 58.55 3ise h GLU 147 Cb 0.32 0.06 -0.11 0.00 0.50 0.00 0.00 28.75 29.52 3ise h GLU 147 CO 0.03 -0.18 0.61 -0.91 -1.00 0.00 0.00 179.01 177.56 3ise h ASN 148 N -0.28 0.77 -0.22 1.42 4.21 -1.75 0.08 115.58 119.81 3ise h ASN 148 Ca 0.05 0.10 -0.07 0.00 1.21 0.00 0.00 56.30 57.59 3ise h ASN 148 Cb 0.34 -0.04 -0.01 0.00 -1.12 0.00 0.00 38.32 37.49 3ise h ASN 148 CO -0.14 0.26 -0.13 0.22 -1.29 0.00 0.00 177.43 176.35 3ise h TYR 149 N 0.74 0.55 -0.90 1.19 3.20 -0.24 -0.67 116.97 120.84 3ise h TYR 149 Ca 0.58 -0.14 -0.01 0.00 3.14 0.00 0.00 58.73 62.30 3ise h TYR 149 Cb 0.94 -0.12 -0.04 0.00 1.54 0.00 0.00 36.73 39.04 3ise h TYR 149 CO -0.00 0.77 0.52 -0.07 -1.64 0.00 0.00 178.16 177.74 3ise h LEU 150 N 0.17 1.09 -0.28 2.82 3.38 -1.00 -2.46 115.31 119.02 3ise h LEU 150 Ca 0.05 -0.07 0.04 0.00 0.09 0.00 0.00 57.88 57.98 3ise h LEU 150 Cb 0.64 -0.28 -0.04 0.00 0.09 0.00 0.00 40.66 41.07 3ise h LEU 150 CO 0.04 0.85 0.05 -0.61 0.09 0.00 0.00 178.44 178.85 3ise h GLN 151 N 1.24 0.14 0.00 1.13 4.15 -0.65 -0.94 115.11 120.19 3ise h GLN 151 Ca 0.32 -0.01 0.00 0.00 0.77 0.00 0.00 58.65 59.73 3ise h GLN 151 Cb -0.03 -0.03 0.00 0.00 0.21 0.00 0.00 27.48 27.63 3ise h GLN 151 CO -0.06 0.09 0.00 0.43 -1.93 0.00 0.00 178.83 177.37 3ise n SER 152 N -5.10 0.00 -0.19 -0.69 7.64 -0.29 -2.42 113.62 112.58 3ise n SER 152 Ca -0.00 0.23 0.09 0.00 1.01 0.00 0.00 58.87 60.20 3ise n SER 152 Cb 0.13 -0.34 0.15 0.00 -1.01 0.00 0.00 64.21 63.14 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 -1.34 0.00 -0.02 1.43 8.25 -0.37 -4.67 115.22 118.50 3ise n HIS 153 Ca 0.04 -1.07 -0.16 0.00 -0.26 0.00 0.00 57.72 56.27 3ise n HIS 153 Cb 0.09 -0.17 -0.12 0.00 1.12 0.00 0.00 29.99 30.91 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 0.20 0.18 -6.10 -0.41 2.07 -1.29 -2.67 114.93 106.91 3ise h MET 154 Ca -0.00 -0.22 -0.65 0.00 -2.07 0.00 0.00 59.70 56.77 3ise h MET 154 Cb 1.02 0.07 -0.09 0.00 -1.87 0.00 0.00 31.60 30.72 3ise h MET 154 CO 0.00 0.99 -0.59 -1.01 1.07 0.00 0.00 176.91 177.37 3ise s HIS 155 N -2.88 3.24 -2.12 -0.22 3.76 -1.26 -2.66 115.29 113.14 3ise s HIS 155 Ca -0.16 0.14 0.31 0.00 -0.15 0.00 0.00 55.06 55.20 3ise s HIS 155 Cb 0.00 -1.68 1.71 0.00 1.11 0.00 0.00 32.58 33.73 3ise s HIS 155 CO 0.75 0.53 2.12 0.39 -0.85 0.00 0.00 174.74 177.68