#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 6.36 0.31 1.61 2.15 -1.26 -4.87 116.67 120.97 3ise s ASP 4 Ca 0.00 2.94 0.16 0.00 0.43 0.00 0.00 52.55 56.08 3ise s ASP 4 Cb 0.00 -2.63 0.35 0.00 -0.30 0.00 0.00 42.92 40.35 3ise s ASP 4 CO 0.00 -0.94 1.58 0.50 -0.17 0.00 0.00 175.17 176.14 3ise h LYS 5 N 5.40 0.00 0.10 4.34 3.64 -2.00 -2.20 116.57 125.85 3ise h LYS 5 Ca -0.46 0.00 -0.26 0.00 -1.27 0.00 0.00 60.65 58.66 3ise h LYS 5 Cb 1.21 0.00 -0.00 0.00 -0.41 0.00 0.00 32.23 33.03 3ise h LYS 5 CO 0.84 0.48 -1.18 -0.22 -2.27 0.00 0.00 179.45 177.10 3ise h LYS 6 N 0.00 0.22 -0.27 1.90 3.64 -2.00 -2.41 116.57 117.66 3ise h LYS 6 Ca -0.00 -0.37 0.04 0.00 -1.27 0.00 0.00 60.65 59.04 3ise h LYS 6 Cb 1.17 0.14 -0.04 0.00 -0.41 0.00 0.00 32.23 33.09 3ise h LYS 6 CO 0.06 1.17 0.04 0.28 -2.27 0.00 0.00 179.45 178.73 3ise h VAL 7 N 0.07 0.86 -0.87 2.00 2.07 -1.88 -1.10 116.25 117.40 3ise h VAL 7 Ca -0.11 -0.05 0.07 0.00 0.82 0.00 0.00 66.70 67.44 3ise h VAL 7 Cb 1.91 0.71 -0.06 0.00 -1.52 0.00 0.00 31.29 32.33 3ise h VAL 7 CO 0.19 0.02 0.53 0.40 0.02 0.00 0.00 177.57 178.74 3ise h ILE 8 N 0.14 1.02 0.09 4.57 2.04 -1.35 0.41 117.51 124.42 3ise h ILE 8 Ca 0.12 -0.33 0.02 0.00 1.00 0.00 0.00 64.86 65.68 3ise h ILE 8 Cb 0.14 -0.02 -0.04 0.00 -0.74 0.00 0.00 36.82 36.16 3ise h ILE 8 CO -0.17 0.17 -0.26 1.56 0.00 0.00 0.00 178.15 179.45 3ise h GLN 9 N 0.96 -0.44 -0.42 2.37 4.20 -1.17 0.31 115.11 120.93 3ise h GLN 9 Ca 0.39 0.03 0.08 0.00 0.06 0.00 0.00 58.65 59.21 3ise h GLN 9 Cb 0.21 0.10 -0.07 0.00 0.30 0.00 0.00 27.48 28.02 3ise h GLN 9 CO -0.19 -0.29 -0.06 0.45 -0.67 0.00 0.00 178.83 178.08 3ise h HIS 10 N -0.45 -0.13 -0.16 2.96 3.86 -0.23 0.13 115.15 121.12 3ise h HIS 10 Ca 0.04 0.03 0.00 0.00 -1.16 0.00 0.00 60.37 59.28 3ise h HIS 10 Cb 0.49 0.12 -0.01 0.00 1.06 0.00 0.00 27.41 29.08 3ise h HIS 10 CO -0.25 -0.14 0.11 -0.07 0.86 0.00 0.00 177.93 178.44 3ise h LEU 11 N 0.05 0.18 -2.10 2.43 3.38 0.11 0.61 115.31 119.97 3ise h LEU 11 Ca 0.20 -0.00 -0.02 0.00 0.09 0.00 0.00 57.88 58.15 3ise h LEU 11 Cb 0.30 -0.04 -0.00 0.00 0.09 0.00 0.00 40.66 41.01 3ise h LEU 11 CO -0.39 0.13 -0.08 0.78 0.09 0.00 0.00 178.44 178.97 3ise h ASN 12 N 0.22 0.00 0.15 -0.43 2.35 0.42 0.12 115.58 118.41 3ise h ASN 12 Ca 0.06 0.00 -0.01 0.00 -0.55 0.00 0.00 56.30 55.80 3ise h ASN 12 Cb -0.02 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.35 3ise h ASN 12 CO -0.01 0.08 -0.07 0.50 -1.65 0.00 0.00 177.43 176.27 3ise h LYS 13 N 0.00 -0.20 -0.80 0.81 3.64 0.43 -2.06 116.57 118.38 3ise h LYS 13 Ca -0.00 0.01 0.14 0.00 -1.27 0.00 0.00 60.65 59.53 3ise h LYS 13 Cb 0.24 0.04 -0.09 0.00 -0.41 0.00 0.00 32.23 32.02 3ise h LYS 13 CO 0.01 0.24 0.38 0.82 -2.27 0.00 0.00 179.45 178.63 3ise h ILE 14 N -0.83 0.71 -0.82 2.00 1.08 -0.34 0.14 117.51 119.45 3ise h ILE 14 Ca -0.02 -0.19 0.04 0.00 -0.39 0.00 0.00 64.86 64.30 3ise h ILE 14 Cb 0.53 0.11 -0.05 0.00 -3.07 0.00 0.00 36.82 34.35 3ise h ILE 14 CO 0.03 0.10 0.54 0.25 -0.69 0.00 0.00 178.15 178.38 3ise h LEU 15 N 0.55 0.87 -0.82 1.44 5.85 -1.02 -2.36 115.31 119.82 3ise h LEU 15 Ca 0.44 -0.01 -0.02 0.00 0.84 0.00 0.00 57.88 59.13 3ise h LEU 15 Cb 0.63 -0.20 -0.04 0.00 0.37 0.00 0.00 40.66 41.42 3ise h LEU 15 CO -0.37 0.60 0.44 1.23 -0.34 0.00 0.00 178.44 179.99 3ise h GLY 16 N 1.01 1.24 1.46 3.75 0.00 -0.02 -1.10 103.07 109.41 3ise h GLY 16 Ca 0.33 -0.57 -0.06 0.00 0.00 0.00 0.00 47.33 47.02 3ise h GLY 16 CO -0.10 0.55 -0.01 3.43 0.00 0.00 0.00 176.54 180.41 3ise h ASN 17 N 1.15 0.63 0.17 0.19 2.35 -0.83 -2.87 115.58 116.37 3ise h ASN 17 Ca 0.29 -0.14 -0.18 0.00 -0.55 0.00 0.00 56.30 55.72 3ise h ASN 17 Cb 0.05 -0.17 -0.00 0.00 0.05 0.00 0.00 38.32 38.25 3ise h ASN 17 CO -0.04 0.70 -0.67 -0.33 -1.65 0.00 0.00 177.43 175.44 3ise h GLU 18 N 0.62 0.46 -0.37 0.81 4.39 -1.05 -2.11 114.58 117.34 3ise h GLU 18 Ca 0.13 -0.34 -0.02 0.00 0.34 0.00 0.00 59.36 59.46 3ise h GLU 18 Cb 0.41 0.06 -0.02 0.00 -0.10 0.00 0.00 28.75 29.10 3ise h GLU 18 CO 0.02 0.97 0.15 -0.07 -1.16 0.00 0.00 179.01 178.92 3ise h LEU 19 N 0.33 0.50 -0.33 1.33 3.38 -1.11 0.17 115.31 119.57 3ise h LEU 19 Ca -0.02 -0.16 0.05 0.00 0.09 0.00 0.00 57.88 57.84 3ise h LEU 19 Cb 1.23 -0.13 -0.05 0.00 0.09 0.00 0.00 40.66 41.81 3ise h LEU 19 CO 0.12 0.52 0.06 0.40 0.09 0.00 0.00 178.44 179.63 3ise h ILE 20 N 0.45 0.82 -0.60 1.22 2.04 -1.52 -3.04 117.51 116.88 3ise h ILE 20 Ca 0.12 -0.06 -0.07 0.00 1.00 0.00 0.00 64.86 65.86 3ise h ILE 20 Cb 0.17 0.64 -0.02 0.00 -0.74 0.00 0.00 36.82 36.87 3ise h ILE 20 CO -0.01 0.03 0.11 0.00 0.00 0.00 0.00 178.15 178.28 3ise h ALA 21 N 1.25 0.79 -0.47 1.87 0.00 -0.67 -1.53 119.26 120.51 3ise h ALA 21 Ca 0.16 -0.25 0.09 0.00 0.00 0.00 0.00 54.91 54.91 3ise h ALA 21 Cb 0.18 -0.23 -0.10 0.00 0.00 0.00 0.00 17.79 17.65 3ise h ALA 21 CO -0.22 0.53 -0.35 0.82 0.00 0.00 0.00 179.25 180.04 3ise h ILE 22 N 0.89 0.19 -0.19 0.00 2.04 -0.61 -0.76 117.51 119.06 3ise h ILE 22 Ca 0.18 0.00 -0.12 0.00 1.00 0.00 0.00 64.86 65.92 3ise h ILE 22 Cb 0.40 0.19 0.00 0.00 -0.74 0.00 0.00 36.82 36.67 3ise h ILE 22 CO 0.01 0.00 -0.37 0.78 0.00 0.00 0.00 178.15 178.57 3ise h ASN 23 N -0.23 0.65 -0.60 1.72 4.21 -1.41 -0.76 115.58 119.17 3ise h ASN 23 Ca 0.19 -0.55 0.03 0.00 1.21 0.00 0.00 56.30 57.18 3ise h ASN 23 Cb 0.55 -0.19 -0.04 0.00 -1.12 0.00 0.00 38.32 37.52 3ise h ASN 23 CO -0.60 1.08 0.36 -0.61 -1.29 0.00 0.00 177.43 176.37 3ise h GLN 24 N 0.25 0.69 0.02 0.81 4.15 -1.17 -1.24 115.11 118.62 3ise h GLN 24 Ca 0.01 -0.04 -0.26 0.00 0.77 0.00 0.00 58.65 59.13 3ise h GLN 24 Cb 0.96 -0.16 0.02 0.00 0.21 0.00 0.00 27.48 28.51 3ise h GLN 24 CO 0.08 0.45 -1.04 1.88 -1.93 0.00 0.00 178.83 178.28 3ise h TYR 25 N 0.71 0.88 -0.87 3.99 0.05 -1.16 -1.60 116.97 118.97 3ise h TYR 25 Ca 0.24 -0.49 -0.02 0.00 0.05 0.00 0.00 58.73 58.51 3ise h TYR 25 Cb 0.04 -0.10 -0.04 0.00 1.01 0.00 0.00 36.73 37.64 3ise h TYR 25 CO -0.06 1.32 0.45 0.35 -1.05 0.00 0.00 178.16 179.18 3ise h PHE 26 N 0.32 1.21 0.02 4.88 3.04 -0.96 0.18 116.94 125.62 3ise h PHE 26 Ca -0.12 -0.04 -0.08 0.00 3.98 0.00 0.00 57.97 61.72 3ise h PHE 26 Cb 1.69 -0.38 0.01 0.00 2.56 0.00 0.00 35.95 39.82 3ise h PHE 26 CO 0.09 0.85 -0.30 1.25 -2.02 0.00 0.00 178.31 178.17 3ise h LEU 27 N 1.22 0.24 -0.78 0.59 5.85 -1.23 -1.73 115.31 119.48 3ise h LEU 27 Ca 0.30 -0.82 0.17 0.00 0.84 0.00 0.00 57.88 58.37 3ise h LEU 27 Cb 0.06 -0.07 -0.11 0.00 0.37 0.00 0.00 40.66 40.90 3ise h LEU 27 CO -0.05 1.04 0.26 0.45 -0.34 0.00 0.00 178.44 179.80 3ise h HIS 28 N -0.53 0.43 -0.74 1.25 3.86 -1.21 0.66 115.15 118.87 3ise h HIS 28 Ca -0.04 0.04 -0.05 0.00 -1.16 0.00 0.00 60.37 59.16 3ise h HIS 28 Cb 1.10 -0.07 -0.03 0.00 1.06 0.00 0.00 27.41 29.47 3ise h HIS 28 CO 0.19 -0.04 0.27 1.03 0.86 0.00 0.00 177.93 180.24 3ise h SER 29 N 0.35 1.04 1.79 2.45 0.87 -0.37 -1.61 113.55 118.06 3ise h SER 29 Ca 0.45 -0.17 -0.02 0.00 -1.23 0.00 0.00 61.79 60.82 3ise h SER 29 Cb 0.77 -0.27 -0.00 0.00 -0.44 0.00 0.00 62.40 62.46 3ise h SER 29 CO -0.49 0.94 -0.11 0.03 -0.53 0.00 0.00 176.83 176.67 3ise h ARG 30 N 1.09 0.00 0.22 2.24 -0.00 -0.37 -2.62 114.38 114.93 3ise h ARG 30 Ca 0.24 0.00 -0.01 0.00 -0.50 0.00 0.00 59.98 59.71 3ise h ARG 30 Cb 0.25 0.00 0.00 0.00 0.00 0.00 0.00 29.97 30.22 3ise h ARG 30 CO -0.02 0.11 -0.10 0.52 0.00 0.00 0.00 179.97 180.48 3ise h MET 31 N 0.00 -0.28 -1.00 0.04 2.86 -0.55 -1.79 114.93 114.22 3ise h MET 31 Ca -0.00 0.02 0.17 0.00 -2.06 0.00 0.00 59.70 57.83 3ise h MET 31 Cb 1.04 0.06 -0.10 0.00 0.06 0.00 0.00 31.60 32.66 3ise h MET 31 CO 0.01 0.10 0.61 -1.49 1.06 0.00 0.00 176.91 177.20 3ise h TRP 32 N -0.78 1.07 0.07 -0.22 6.55 -1.27 -0.06 115.95 121.31 3ise h TRP 32 Ca -0.03 0.03 -0.00 0.00 0.95 0.00 0.00 58.89 59.84 3ise h TRP 32 Cb 0.51 -0.33 0.00 0.00 -0.86 0.00 0.00 29.16 28.48 3ise h TRP 32 CO 0.06 0.28 -0.03 -0.91 -1.05 0.00 0.00 178.44 176.78 3ise h ASN 33 N 0.81 -0.08 -0.94 -3.49 -0.26 -1.50 0.29 115.58 110.41 3ise h ASN 33 Ca 0.56 -0.28 0.25 0.00 -0.56 0.00 0.00 56.30 56.27 3ise h ASN 33 Cb 0.79 0.02 -0.13 0.00 -1.06 0.00 0.00 38.32 37.94 3ise h ASN 33 CO -0.36 0.24 0.44 -0.78 -1.06 0.00 0.00 177.43 175.92 3ise h ASP 34 N -0.42 0.37 0.35 5.81 3.58 -0.45 0.22 116.42 125.88 3ise h ASP 34 Ca -0.01 0.17 0.00 0.00 0.42 0.00 0.00 57.03 57.61 3ise h ASP 34 Cb 0.36 0.15 0.00 0.00 1.72 0.00 0.00 39.33 41.56 3ise h ASP 34 CO 0.02 -0.05 0.00 0.79 -2.88 0.00 0.00 179.24 177.11 3ise n TRP 35 N -5.06 0.00 -0.88 0.28 8.01 -0.12 -4.88 117.44 114.78 3ise n TRP 35 Ca 0.25 0.00 0.00 0.00 -1.31 0.00 0.00 57.50 56.44 3ise n TRP 35 Cb 0.76 -0.18 0.00 0.00 -2.01 0.00 0.00 31.31 29.88 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 1.11 0.52 2.86 6.99 0.00 0.76 -4.96 105.19 112.48 3ise n GLY 36 Ca 0.17 -0.32 -0.42 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 0.00 6.72 0.18 0.99 4.77 0.95 -4.48 117.00 126.12 3ise n LEU 37 Ca 0.00 -4.76 0.14 0.00 -0.03 0.00 0.00 56.01 51.35 3ise n LEU 37 Cb 0.00 -1.43 0.47 0.00 -2.33 0.00 0.00 43.42 40.13 3ise n LEU 37 CO 0.00 1.48 0.89 0.11 -1.33 0.00 0.00 177.39 178.55 3ise h LYS 38 N 5.60 0.00 0.22 3.23 1.57 -0.89 -1.07 116.57 125.23 3ise h LYS 38 Ca 0.38 0.00 -0.33 0.00 -1.87 0.00 0.00 60.65 58.83 3ise h LYS 38 Cb 0.60 0.00 0.03 0.00 0.08 0.00 0.00 32.23 32.94 3ise h LYS 38 CO 1.57 0.00 -1.53 -0.09 -0.57 0.00 0.00 179.45 178.83 3ise h ARG 39 N 0.00 0.46 -0.54 3.15 2.43 -1.54 -1.65 114.38 116.70 3ise h ARG 39 Ca 0.00 -0.79 -0.01 0.00 -0.81 0.00 0.00 59.98 58.36 3ise h ARG 39 Cb 0.61 0.30 -0.03 0.00 -0.42 0.00 0.00 29.97 30.43 3ise h ARG 39 CO 0.00 1.38 0.29 -0.07 -1.51 0.00 0.00 179.97 180.06 3ise h LEU 40 N 0.07 0.68 -0.33 3.80 3.38 -1.57 -1.73 115.31 119.61 3ise h LEU 40 Ca -0.28 -0.10 0.07 0.00 0.09 0.00 0.00 57.88 57.66 3ise h LEU 40 Cb 2.09 -0.17 -0.08 0.00 0.09 0.00 0.00 40.66 42.59 3ise h LEU 40 CO 0.22 0.58 -0.25 1.23 0.09 0.00 0.00 178.44 180.31 3ise h GLY 41 N 0.72 -0.10 0.78 0.83 0.00 -1.22 -1.78 103.07 102.31 3ise h GLY 41 Ca 0.19 0.32 -0.02 0.00 0.00 0.00 0.00 47.33 47.82 3ise h GLY 41 CO -0.03 -0.20 0.01 0.00 0.00 0.00 0.00 176.54 176.32 3ise h ALA 42 N 0.89 0.16 -0.16 3.60 0.00 -1.06 -0.41 119.26 122.28 3ise h ALA 42 Ca 0.17 -0.17 0.04 0.00 0.00 0.00 0.00 54.91 54.94 3ise h ALA 42 Cb 0.47 -0.04 -0.04 0.00 0.00 0.00 0.00 17.79 18.18 3ise h ALA 42 CO -0.46 -0.16 -0.08 1.25 0.00 0.00 0.00 179.25 179.80 3ise h HIS 43 N -0.04 -0.20 -0.50 0.00 6.17 -1.26 -1.75 115.15 117.56 3ise h HIS 43 Ca 0.04 0.02 -0.04 0.00 0.71 0.00 0.00 60.37 61.10 3ise h HIS 43 Cb 0.33 0.11 -0.02 0.00 2.52 0.00 0.00 27.41 30.35 3ise h HIS 43 CO 0.03 -0.13 0.15 1.49 0.71 0.00 0.00 177.93 180.18 3ise h GLU 44 N -0.07 0.74 -0.93 5.26 4.57 -1.24 0.13 114.58 123.04 3ise h GLU 44 Ca 0.09 -0.13 0.10 0.00 -1.18 0.00 0.00 59.36 58.25 3ise h GLU 44 Cb 0.21 -0.12 -0.07 0.00 -0.16 0.00 0.00 28.75 28.60 3ise h GLU 44 CO -0.21 0.65 0.60 -0.92 -1.18 0.00 0.00 179.01 177.95 3ise h TYR 45 N 0.72 1.01 0.00 0.92 3.20 -0.55 -0.95 116.97 121.33 3ise h TYR 45 Ca 0.17 0.03 -0.18 0.00 3.14 0.00 0.00 58.73 61.89 3ise h TYR 45 Cb 0.22 -0.33 -0.02 0.00 1.54 0.00 0.00 36.73 38.14 3ise h TYR 45 CO 0.01 0.45 -0.82 0.45 -1.64 0.00 0.00 178.16 176.61 3ise h HIS 46 N 0.92 0.09 -0.26 -3.82 3.86 0.09 -2.01 115.15 114.01 3ise h HIS 46 Ca 0.44 -0.05 -0.12 0.00 -1.16 0.00 0.00 60.37 59.48 3ise h HIS 46 Cb 0.44 -0.01 -0.01 0.00 1.06 0.00 0.00 27.41 28.89 3ise h HIS 46 CO -0.00 0.85 -0.34 0.93 0.86 0.00 0.00 177.93 180.23 3ise h GLU 47 N 0.03 0.57 0.08 2.45 4.39 -0.77 -0.89 114.58 120.44 3ise h GLU 47 Ca -0.02 -0.26 0.01 0.00 0.34 0.00 0.00 59.36 59.44 3ise h GLU 47 Cb 1.44 -0.01 -0.02 0.00 -0.10 0.00 0.00 28.75 30.06 3ise h GLU 47 CO 0.11 0.83 -0.16 1.03 -1.16 0.00 0.00 179.01 179.66 3ise h SER 48 N 0.48 -0.44 -0.46 1.42 0.87 -0.82 -2.49 113.55 112.11 3ise h SER 48 Ca 0.05 0.05 -0.00 0.00 -1.23 0.00 0.00 61.79 60.66 3ise h SER 48 Cb 0.82 0.17 -0.02 0.00 -0.44 0.00 0.00 62.40 62.92 3ise h SER 48 CO 0.07 -0.23 0.28 0.40 -0.53 0.00 0.00 176.83 176.82 3ise h ILE 49 N -0.30 1.13 -0.18 2.23 1.08 -1.15 -1.61 117.51 118.71 3ise h ILE 49 Ca 0.03 -0.30 -0.03 0.00 -0.39 0.00 0.00 64.86 64.17 3ise h ILE 49 Cb 0.33 0.48 -0.01 0.00 -3.07 0.00 0.00 36.82 34.54 3ise h ILE 49 CO -0.09 0.14 -0.01 0.44 -0.69 0.00 0.00 178.15 177.93 3ise h ASP 50 N 0.64 0.24 0.39 1.72 3.32 -0.79 -2.18 116.42 119.76 3ise h ASP 50 Ca 0.17 -0.03 -0.32 0.00 0.02 0.00 0.00 57.03 56.87 3ise h ASP 50 Cb -0.02 -0.06 0.00 0.00 0.22 0.00 0.00 39.33 39.47 3ise h ASP 50 CO -0.03 0.30 -1.54 -0.33 -1.72 0.00 0.00 179.24 175.92 3ise h GLU 51 N 0.26 0.32 -0.74 3.56 4.39 -0.92 -2.64 114.58 118.82 3ise h GLU 51 Ca 0.06 -0.55 0.16 0.00 0.34 0.00 0.00 59.36 59.37 3ise h GLU 51 Cb 0.20 0.21 -0.05 0.00 -0.10 0.00 0.00 28.75 29.01 3ise h GLU 51 CO 0.00 1.21 0.50 0.52 -1.16 0.00 0.00 179.01 180.09 3ise h MET 52 N 0.09 0.33 -0.05 2.33 2.86 -1.14 -0.69 114.93 118.66 3ise h MET 52 Ca -0.26 -0.02 -0.19 0.00 -2.06 0.00 0.00 59.70 57.18 3ise h MET 52 Cb 2.05 -0.07 0.01 0.00 0.06 0.00 0.00 31.60 33.65 3ise h MET 52 CO 0.19 0.22 -0.70 0.87 1.06 0.00 0.00 176.91 178.54 3ise h LYS 53 N 0.34 0.56 -0.99 1.72 1.57 -1.33 -1.94 116.57 116.49 3ise h LYS 53 Ca 0.36 -0.54 0.06 0.00 -1.87 0.00 0.00 60.65 58.66 3ise h LYS 53 Cb 0.93 0.14 -0.06 0.00 0.08 0.00 0.00 32.23 33.32 3ise h LYS 53 CO -0.10 1.16 0.64 0.45 -0.57 0.00 0.00 179.45 181.03 3ise h HIS 54 N 0.15 1.18 -0.06 -1.35 3.86 -1.06 -2.24 115.15 115.63 3ise h HIS 54 Ca -0.07 0.03 -0.00 0.00 -1.16 0.00 0.00 60.37 59.16 3ise h HIS 54 Cb 1.37 -0.39 -0.00 0.00 1.06 0.00 0.00 27.41 29.45 3ise h HIS 54 CO 0.12 0.64 0.03 0.00 0.86 0.00 0.00 177.93 179.57 3ise h ALA 55 N 1.45 0.08 -0.46 2.45 0.00 -1.00 -1.67 119.26 120.11 3ise h ALA 55 Ca 0.41 -0.09 0.09 0.00 0.00 0.00 0.00 54.91 55.33 3ise h ALA 55 Cb 0.12 -0.03 -0.09 0.00 0.00 0.00 0.00 17.79 17.79 3ise h ALA 55 CO -0.15 -0.34 -0.17 0.22 0.00 0.00 0.00 179.25 178.81 3ise h ASP 56 N -0.05 -0.60 -0.64 0.00 1.82 -1.01 -0.17 116.42 115.78 3ise h ASP 56 Ca 0.02 0.16 -0.01 0.00 -0.39 0.00 0.00 57.03 56.81 3ise h ASP 56 Cb 0.16 0.35 -0.03 0.00 0.68 0.00 0.00 39.33 40.49 3ise h ASP 56 CO -0.00 -0.20 0.38 0.11 -1.61 0.00 0.00 179.24 177.91 3ise h LYS 57 N -0.07 0.89 -0.17 0.28 1.79 -1.20 -1.34 116.57 116.75 3ise h LYS 57 Ca 0.22 -0.08 -0.05 0.00 -2.18 0.00 0.00 60.65 58.56 3ise h LYS 57 Cb 0.41 -0.19 -0.00 0.00 -1.58 0.00 0.00 32.23 30.87 3ise h LYS 57 CO -0.51 0.64 -0.10 -0.07 -1.08 0.00 0.00 179.45 178.33 3ise h LEU 58 N 0.90 0.38 -1.01 2.94 3.38 -0.21 -2.22 115.31 119.48 3ise h LEU 58 Ca 0.23 -0.43 0.11 0.00 0.09 0.00 0.00 57.88 57.89 3ise h LEU 58 Cb -0.01 -0.11 -0.08 0.00 0.09 0.00 0.00 40.66 40.55 3ise h LEU 58 CO -0.04 0.72 0.64 0.40 0.09 0.00 0.00 178.44 180.25 3ise h ILE 59 N 0.04 0.94 -0.44 1.22 2.04 -0.90 0.19 117.51 120.60 3ise h ILE 59 Ca 0.04 -0.35 -0.14 0.00 1.00 0.00 0.00 64.86 65.40 3ise h ILE 59 Cb 0.59 -0.17 -0.01 0.00 -0.74 0.00 0.00 36.82 36.49 3ise h ILE 59 CO 0.03 0.19 -0.28 -0.33 0.00 0.00 0.00 178.15 177.76 3ise h GLU 60 N 1.03 0.97 -0.35 2.37 5.08 -1.05 -1.52 114.58 121.10 3ise h GLU 60 Ca 0.49 -0.45 -0.04 0.00 -1.00 0.00 0.00 59.36 58.36 3ise h GLU 60 Cb 0.44 -0.01 -0.01 0.00 0.50 0.00 0.00 28.75 29.67 3ise h GLU 60 CO -0.25 1.12 0.05 -0.09 -1.00 0.00 0.00 179.01 178.84 3ise h ARG 61 N 0.81 0.57 0.29 2.33 9.65 -0.81 0.12 114.38 127.33 3ise h ARG 61 Ca 0.09 -0.16 -0.01 0.00 -1.10 0.00 0.00 59.98 58.80 3ise h ARG 61 Cb 0.86 -0.07 0.00 0.00 -1.39 0.00 0.00 29.97 29.38 3ise h ARG 61 CO 0.08 0.65 -0.14 0.82 2.80 0.00 0.00 179.97 184.18 3ise h ILE 62 N 0.41 0.70 -0.57 1.20 2.04 -0.49 -0.42 117.51 120.38 3ise h ILE 62 Ca 0.10 0.00 0.08 0.00 1.00 0.00 0.00 64.86 66.04 3ise h ILE 62 Cb 0.36 0.70 -0.06 0.00 -0.74 0.00 0.00 36.82 37.08 3ise h ILE 62 CO 0.01 0.00 0.23 -0.07 0.00 0.00 0.00 178.15 178.31 3ise h LEU 63 N -0.40 0.25 -1.37 1.44 -0.00 -1.06 -0.24 115.31 113.94 3ise h LEU 63 Ca -0.04 0.06 -0.02 0.00 -0.00 0.00 0.00 57.88 57.89 3ise h LEU 63 Cb 0.31 0.03 -0.02 0.00 -0.00 0.00 0.00 40.66 40.98 3ise h LEU 63 CO 0.06 0.16 0.23 0.15 -0.00 0.00 0.00 178.44 179.04 3ise h PHE 64 N 0.42 0.65 -0.24 1.13 3.57 -0.05 0.21 116.94 122.63 3ise h PHE 64 Ca 0.28 -0.01 0.00 0.00 3.53 0.00 0.00 57.97 61.76 3ise h PHE 64 Cb 0.30 -0.21 0.00 0.00 2.79 0.00 0.00 35.95 38.83 3ise h PHE 64 CO -0.15 0.48 0.00 1.28 -2.23 0.00 0.00 178.31 177.69 3ise n LEU 65 N -4.39 1.62 -1.74 0.59 4.77 -0.23 -4.90 117.00 112.72 3ise n LEU 65 Ca 0.04 -0.81 -0.16 0.00 -0.03 0.00 0.00 56.01 55.05 3ise n LEU 65 Cb 0.12 -0.26 -0.01 0.00 -2.33 0.00 0.00 43.42 40.94 3ise n LEU 65 CO 0.37 0.34 -0.20 -0.62 -1.33 0.00 0.00 177.39 175.95 3ise n GLU 66 N 0.22 -1.25 -1.01 3.23 1.02 0.74 -3.96 120.64 119.65 3ise n GLU 66 Ca 0.09 0.80 -0.10 0.00 -0.02 0.00 0.00 57.16 57.93 3ise n GLU 66 Cb 0.29 -5.16 0.06 0.00 -0.02 0.00 0.00 31.44 26.61 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 -1.02 -0.32 3.11 0.62 0.00 -0.20 -4.98 105.19 102.40 3ise n GLY 67 Ca -0.18 -1.83 -0.34 0.00 0.00 0.00 0.00 46.02 43.67 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 4.31 0.23 0.99 1.43 -1.26 -4.46 118.68 119.92 3ise s LEU 68 Ca 0.26 -1.64 -0.32 0.00 -1.03 0.00 0.00 54.13 51.41 3ise s LEU 68 Cb -0.01 -1.70 -0.13 0.00 0.03 0.00 0.00 46.19 44.38 3ise s LEU 68 CO 0.18 -0.34 1.55 -2.65 0.23 0.00 0.00 176.35 175.32 3ise n PRO 69 N 4.51 2.37 -3.52 1.29 -0.02 -1.26 -4.94 135.00 133.43 3ise n PRO 69 Ca -0.07 0.85 -0.41 0.00 -2.02 0.00 0.00 63.50 61.84 3ise n PRO 69 Cb 0.42 -2.59 -0.08 0.00 -0.02 0.00 0.00 33.50 31.23 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 0.61 5.76 0.00 2.55 2.47 -1.26 -4.86 114.94 120.21 3ise s ASN 70 Ca 0.70 -1.90 0.19 0.00 0.42 0.00 0.00 52.86 52.27 3ise s ASN 70 Cb -0.59 -2.04 0.41 0.00 -1.45 0.00 0.00 41.25 37.58 3ise s ASN 70 CO 0.44 -0.71 1.33 0.18 -3.72 0.00 0.00 177.10 174.62 3ise n LEU 71 N 4.95 3.28 0.03 3.21 4.32 -1.26 -4.51 117.00 127.01 3ise n LEU 71 Ca -0.09 -1.67 -0.05 0.00 -0.02 0.00 0.00 56.01 54.19 3ise n LEU 71 Cb 0.41 -0.27 -0.10 0.00 -1.62 0.00 0.00 43.42 41.83 3ise n LEU 71 CO 0.44 0.75 -0.22 -0.61 -1.22 0.00 0.00 177.39 176.54 3ise h GLN 72 N 3.62 0.00 -4.06 3.23 5.75 -2.01 -3.44 115.11 118.20 3ise h GLN 72 Ca 0.00 0.00 -0.76 0.00 -0.15 0.00 0.00 58.65 57.74 3ise h GLN 72 Cb 0.87 0.00 -0.24 0.00 1.07 0.00 0.00 27.48 29.18 3ise h GLN 72 CO 0.00 0.55 -0.10 -0.51 -2.65 0.00 0.00 178.83 176.13 3ise s ASP 73 N -6.18 6.36 -0.48 -0.69 1.01 -1.26 -5.01 116.67 110.42 3ise s ASP 73 Ca -0.02 -2.04 -0.19 0.00 0.71 0.00 0.00 52.55 51.02 3ise s ASP 73 Cb 0.09 -2.22 0.05 0.00 1.01 0.00 0.00 42.92 41.84 3ise s ASP 73 CO 0.81 -0.79 0.57 -0.22 0.21 0.00 0.00 175.17 175.75 3ise s LEU 74 N 1.26 4.93 0.00 1.23 2.96 -1.26 -4.96 118.68 122.84 3ise s LEU 74 Ca 0.08 -0.81 0.00 0.00 -0.22 0.00 0.00 54.13 53.18 3ise s LEU 74 Cb -0.24 -2.45 0.00 0.00 0.50 0.00 0.00 46.19 44.00 3ise s LEU 74 CO -0.00 -0.79 0.00 0.61 -1.32 0.00 0.00 176.35 174.84 3ise n GLY 75 N 5.14 -3.26 3.58 7.98 0.00 -1.26 -4.93 105.19 112.44 3ise n GLY 75 Ca -0.06 -1.14 -0.39 0.00 0.00 0.00 0.00 46.02 44.43 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 3.84 0.29 1.61 2.47 -1.26 -4.95 119.74 121.75 3ise s LYS 76 Ca 0.00 -0.33 -0.29 0.00 -1.56 0.00 0.00 55.97 53.79 3ise s LYS 76 Cb 0.00 -3.70 -0.09 0.00 -1.46 0.00 0.00 37.83 32.58 3ise s LYS 76 CO 0.00 -0.27 1.07 -0.51 0.16 0.00 0.00 175.35 175.79 3ise s LEU 77 N 1.83 4.50 -0.76 5.43 1.02 -1.26 -5.02 118.68 124.41 3ise s LEU 77 Ca 0.09 2.18 -0.02 0.00 0.02 0.00 0.00 54.13 56.40 3ise s LEU 77 Cb -0.16 -3.72 0.19 0.00 0.02 0.00 0.00 46.19 42.52 3ise s LEU 77 CO 0.11 -0.16 0.61 -0.76 0.02 0.00 0.00 176.35 176.17 3ise s LEU 78 N -1.61 5.38 -0.27 1.79 1.43 -1.26 -5.06 118.68 119.08 3ise s LEU 78 Ca 0.46 -3.34 -0.19 0.00 -1.03 0.00 0.00 54.13 50.04 3ise s LEU 78 Cb -0.29 -1.87 -0.02 0.00 0.03 0.00 0.00 46.19 44.04 3ise s LEU 78 CO 0.37 -0.26 0.56 -0.63 0.23 0.00 0.00 176.35 176.62 3ise s ILE 79 N -0.77 5.02 0.90 -0.59 -1.09 -1.26 -4.74 121.20 118.68 3ise s ILE 79 Ca 0.22 0.91 -0.12 0.00 -2.23 0.00 0.00 60.65 59.43 3ise s ILE 79 Cb -0.13 -3.89 0.18 0.00 -1.58 0.00 0.00 42.46 37.04 3ise s ILE 79 CO -0.09 0.02 1.23 -0.83 -1.23 0.00 0.00 174.94 174.05 3ise s GLY 80 N 1.55 1.77 0.00 6.18 0.00 -1.26 -5.00 107.32 110.57 3ise s GLY 80 Ca 0.23 -1.32 0.00 0.00 0.00 0.00 0.00 44.72 43.63 3ise s GLY 80 CO 0.10 -0.61 0.00 1.18 0.00 0.00 0.00 173.10 173.76 3ise n GLU 81 N -3.52 1.93 -4.34 2.90 1.02 -1.26 -4.82 120.64 112.55 3ise n GLU 81 Ca 0.15 0.00 -0.17 0.00 -0.02 0.00 0.00 57.16 57.11 3ise n GLU 81 Cb 0.60 -0.83 -0.10 0.00 -0.02 0.00 0.00 31.44 31.08 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 -1.58 1.81 0.27 1.62 2.20 -1.26 -5.05 114.94 112.95 3ise s ASN 82 Ca 0.00 -1.25 -0.01 0.00 -0.94 0.00 0.00 52.86 50.66 3ise s ASN 82 Cb 0.00 0.02 0.59 0.00 -2.00 0.00 0.00 41.25 39.85 3ise s ASN 82 CO 0.00 -0.55 1.70 0.74 -2.94 0.00 0.00 177.10 176.05 3ise h THR 83 N 2.43 0.52 -0.43 0.54 2.02 -2.00 -1.11 112.91 114.88 3ise h THR 83 Ca -0.39 -0.13 -0.07 0.00 0.77 0.00 0.00 66.41 66.60 3ise h THR 83 Cb 1.23 0.12 -0.02 0.00 -1.74 0.00 0.00 68.15 67.74 3ise h THR 83 CO 0.65 0.07 -0.01 -0.61 0.37 0.00 0.00 175.52 175.98 3ise h GLN 84 N 0.37 0.77 -0.18 6.66 4.15 -2.00 -2.36 115.11 122.51 3ise h GLN 84 Ca 0.49 -0.25 -0.05 0.00 0.77 0.00 0.00 58.65 59.60 3ise h GLN 84 Cb 0.86 -0.07 -0.01 0.00 0.21 0.00 0.00 27.48 28.47 3ise h GLN 84 CO -0.50 0.85 -0.12 0.93 -1.93 0.00 0.00 178.83 178.05 3ise h GLU 85 N 0.60 0.28 -0.34 1.69 5.08 -1.83 -2.45 114.58 117.62 3ise h GLU 85 Ca 0.12 -0.07 -0.03 0.00 -1.00 0.00 0.00 59.36 58.38 3ise h GLU 85 Cb 0.51 -0.04 -0.01 0.00 0.50 0.00 0.00 28.75 29.71 3ise h GLU 85 CO 0.02 0.42 0.09 0.52 -1.00 0.00 0.00 179.01 179.06 3ise h MET 86 N 0.27 0.54 -0.59 2.33 2.86 -0.94 -1.97 114.93 117.43 3ise h MET 86 Ca 0.05 -0.13 -0.04 0.00 -2.06 0.00 0.00 59.70 57.53 3ise h MET 86 Cb 0.39 -0.07 -0.03 0.00 0.06 0.00 0.00 31.60 31.95 3ise h MET 86 CO 0.02 0.59 0.22 -0.07 1.06 0.00 0.00 176.91 178.73 3ise h LEU 87 N 0.39 0.83 -1.14 1.22 3.38 -1.32 -2.23 115.31 116.44 3ise h LEU 87 Ca 0.11 -0.18 -0.08 0.00 0.09 0.00 0.00 57.88 57.81 3ise h LEU 87 Cb 0.29 -0.21 -0.01 0.00 0.09 0.00 0.00 40.66 40.81 3ise h LEU 87 CO 0.00 0.78 -0.31 -0.61 0.09 0.00 0.00 178.44 178.40 3ise h GLN 88 N 0.82 0.21 -0.04 1.13 5.75 -1.40 0.21 115.11 121.78 3ise h GLN 88 Ca 0.19 -0.08 -0.12 0.00 -0.15 0.00 0.00 58.65 58.50 3ise h GLN 88 Cb 0.23 -0.01 -0.01 0.00 1.07 0.00 0.00 27.48 28.75 3ise h GLN 88 CO -0.01 0.50 -0.53 0.00 -2.65 0.00 0.00 178.83 176.14 3ise h ASP 90 N 0.08 0.71 -0.93 0.00 5.19 -0.86 -2.43 116.42 118.19 3ise h ASP 90 Ca -0.00 -0.76 -0.00 0.00 -0.62 0.00 0.00 57.03 55.65 3ise h ASP 90 Cb 0.97 -0.22 -0.05 0.00 0.18 0.00 0.00 39.33 40.21 3ise h ASP 90 CO 0.07 1.39 0.58 0.25 -3.12 0.00 0.00 179.24 178.41 3ise h LEU 91 N 0.12 1.10 -0.00 1.55 5.85 -0.82 -0.33 115.31 122.78 3ise h LEU 91 Ca -0.11 -0.05 -0.00 0.00 0.84 0.00 0.00 57.88 58.56 3ise h LEU 91 Cb 1.53 -0.28 -0.00 0.00 0.37 0.00 0.00 40.66 42.28 3ise h LEU 91 CO 0.16 0.83 0.00 0.78 -0.34 0.00 0.00 178.44 179.87 3ise h ASN 92 N 1.28 0.01 -0.53 1.25 2.35 -1.01 -2.28 115.58 116.65 3ise h ASN 92 Ca 0.34 -0.27 0.11 0.00 -0.55 0.00 0.00 56.30 55.92 3ise h ASN 92 Cb -0.09 -0.00 -0.10 0.00 0.05 0.00 0.00 38.32 38.18 3ise h ASN 92 CO -0.07 0.27 -0.12 0.25 -1.65 0.00 0.00 177.43 176.12 3ise h LEU 93 N -0.26 -0.46 -0.75 1.61 5.85 -1.04 -2.26 115.31 118.00 3ise h LEU 93 Ca 0.00 0.16 -0.12 0.00 0.84 0.00 0.00 57.88 58.75 3ise h LEU 93 Cb 0.27 0.32 -0.01 0.00 0.37 0.00 0.00 40.66 41.61 3ise h LEU 93 CO 0.00 -0.17 -0.38 -0.33 -0.34 0.00 0.00 178.44 177.23 3ise h GLU 94 N 0.01 0.51 -0.64 1.25 4.39 -0.93 -0.58 114.58 118.59 3ise h GLU 94 Ca 0.25 -0.25 -0.05 0.00 0.34 0.00 0.00 59.36 59.66 3ise h GLU 94 Cb 0.39 -0.00 -0.03 0.00 -0.10 0.00 0.00 28.75 29.01 3ise h GLU 94 CO -0.53 0.81 0.21 -0.07 -1.16 0.00 0.00 179.01 178.27 3ise h LEU 95 N 0.43 0.90 -0.45 1.33 3.38 -1.13 0.23 115.31 120.00 3ise h LEU 95 Ca 0.04 -0.15 -0.06 0.00 0.09 0.00 0.00 57.88 57.81 3ise h LEU 95 Cb 0.85 -0.23 -0.02 0.00 0.09 0.00 0.00 40.66 41.35 3ise h LEU 95 CO 0.07 0.84 0.06 0.50 0.09 0.00 0.00 178.44 180.00 3ise h LYS 96 N 0.94 0.75 -0.34 1.13 1.63 -0.88 -3.00 116.57 116.80 3ise h LYS 96 Ca 0.21 -0.21 -0.10 0.00 -0.85 0.00 0.00 60.65 59.70 3ise h LYS 96 Cb 0.26 -0.08 -0.01 0.00 -0.60 0.00 0.00 32.23 31.79 3ise h LYS 96 CO -0.01 0.78 -0.20 0.00 -3.45 0.00 0.00 179.45 176.57 3ise h ALA 97 N 0.94 0.48 -1.02 5.00 0.00 -0.46 -2.37 119.26 121.83 3ise h ALA 97 Ca 0.13 -0.36 0.25 0.00 0.00 0.00 0.00 54.91 54.93 3ise h ALA 97 Cb 0.40 -0.11 -0.10 0.00 0.00 0.00 0.00 17.79 17.98 3ise h ALA 97 CO 0.01 0.43 0.64 1.15 0.00 0.00 0.00 179.25 181.48 3ise h THR 98 N 0.50 0.56 0.32 0.00 2.02 -0.63 -1.43 112.91 114.25 3ise h THR 98 Ca 0.07 -0.16 -0.02 0.00 0.77 0.00 0.00 66.41 67.07 3ise h THR 98 Cb 0.75 0.04 0.00 0.00 -1.74 0.00 0.00 68.15 67.20 3ise h THR 98 CO 0.06 0.09 -0.16 0.50 0.37 0.00 0.00 175.52 176.38 3ise h LYS 99 N 0.48 -0.42 -0.70 6.66 3.64 -1.29 -2.53 116.57 122.41 3ise h LYS 99 Ca 0.60 0.03 0.08 0.00 -1.27 0.00 0.00 60.65 60.09 3ise h LYS 99 Cb 1.36 0.10 -0.07 0.00 -0.41 0.00 0.00 32.23 33.21 3ise h LYS 99 CO -0.34 -0.11 0.36 -0.44 -2.27 0.00 0.00 179.45 176.65 3ise h ASP 100 N -0.98 0.50 -0.67 4.20 3.32 -1.27 0.75 116.42 122.27 3ise h ASP 100 Ca -0.04 0.05 0.11 0.00 0.02 0.00 0.00 57.03 57.17 3ise h ASP 100 Cb 0.50 -0.04 -0.08 0.00 0.22 0.00 0.00 39.33 39.93 3ise h ASP 100 CO 0.07 0.30 0.26 -0.07 -1.72 0.00 0.00 179.24 178.08 3ise h LEU 101 N 0.63 0.26 -0.60 1.55 4.07 -1.35 0.19 115.31 120.07 3ise h LEU 101 Ca 0.33 0.09 -0.12 0.00 0.08 0.00 0.00 57.88 58.26 3ise h LEU 101 Cb 0.30 0.06 -0.01 0.00 1.08 0.00 0.00 40.66 42.09 3ise h LEU 101 CO -0.24 0.14 -0.19 0.03 -1.08 0.00 0.00 178.44 177.10 3ise h ARG 102 N 0.44 0.91 -0.16 1.13 3.08 -0.42 -1.34 114.38 118.02 3ise h ARG 102 Ca 0.35 -0.36 -0.04 0.00 0.07 0.00 0.00 59.98 59.99 3ise h ARG 102 Cb 0.46 -0.04 -0.00 0.00 0.08 0.00 0.00 29.97 30.46 3ise h ARG 102 CO -0.34 1.02 -0.07 0.93 -1.07 0.00 0.00 179.97 180.44 3ise h GLU 103 N 0.80 0.34 -0.98 0.04 5.08 -0.47 -2.09 114.58 117.30 3ise h GLU 103 Ca 0.11 -0.14 0.26 0.00 -1.00 0.00 0.00 59.36 58.59 3ise h GLU 103 Cb 0.73 -0.01 -0.13 0.00 0.50 0.00 0.00 28.75 29.84 3ise h GLU 103 CO 0.06 0.64 0.53 0.00 -1.00 0.00 0.00 179.01 179.24 3ise h ALA 104 N 0.68 1.74 -0.22 3.43 0.00 -0.53 -0.90 119.26 123.46 3ise h ALA 104 Ca 0.04 0.15 -0.09 0.00 0.00 0.00 0.00 54.91 55.02 3ise h ALA 104 Cb 0.54 0.09 -0.00 0.00 0.00 0.00 0.00 17.79 18.42 3ise h ALA 104 CO 0.02 -0.37 -0.19 0.82 0.00 0.00 0.00 179.25 179.53 3ise h ILE 105 N 0.46 1.32 -0.71 0.00 2.04 -0.90 -1.80 117.51 117.92 3ise h ILE 105 Ca 0.65 -1.34 0.10 0.00 1.00 0.00 0.00 64.86 65.27 3ise h ILE 105 Cb 1.30 1.69 -0.07 0.00 -0.74 0.00 0.00 36.82 39.00 3ise h ILE 105 CO -0.53 0.41 0.34 0.58 0.00 0.00 0.00 178.15 178.95 3ise h VAL 106 N 0.22 0.82 -0.27 1.67 2.07 -0.66 -1.10 116.25 118.99 3ise h VAL 106 Ca 0.04 -0.19 -0.11 0.00 0.82 0.00 0.00 66.70 67.26 3ise h VAL 106 Cb 0.73 0.20 -0.01 0.00 -1.52 0.00 0.00 31.29 30.69 3ise h VAL 106 CO 0.05 0.10 -0.29 -0.74 0.02 0.00 0.00 177.57 176.72 3ise h HIS 107 N 0.57 0.63 -0.71 1.57 -0.00 -0.96 -2.43 115.15 113.82 3ise h HIS 107 Ca 0.35 -0.15 -0.06 0.00 -0.00 0.00 0.00 60.37 60.52 3ise h HIS 107 Cb 0.40 -0.15 -0.03 0.00 -0.00 0.00 0.00 27.41 27.63 3ise h HIS 107 CO -0.12 0.78 0.22 0.00 -0.00 0.00 0.00 177.93 178.81 3ise h GLU 109 N 1.06 0.50 -0.59 0.00 4.57 -0.98 0.05 114.58 119.19 3ise h GLU 109 Ca 0.23 -0.04 -0.02 0.00 -1.18 0.00 0.00 59.36 58.35 3ise h GLU 109 Cb 0.31 -0.11 -0.03 0.00 -0.16 0.00 0.00 28.75 28.77 3ise h GLU 109 CO -0.01 0.37 0.31 0.37 -1.18 0.00 0.00 179.01 178.87 3ise h GLN 110 N 0.48 0.84 -0.59 1.92 4.15 -1.28 -2.72 115.11 117.91 3ise h GLN 110 Ca 0.13 -0.11 0.00 0.00 0.77 0.00 0.00 58.65 59.44 3ise h GLN 110 Cb -0.00 -0.16 0.00 0.00 0.21 0.00 0.00 27.48 27.53 3ise h GLN 110 CO -0.03 0.66 0.00 1.33 -1.93 0.00 0.00 178.83 178.86 3ise n VAL 111 N -4.56 1.16 -2.15 2.39 0.24 -1.01 -4.95 118.33 109.45 3ise n VAL 111 Ca 0.04 -0.80 -0.17 0.00 -2.04 0.00 0.00 64.34 61.37 3ise n VAL 111 Cb 0.10 0.08 -0.02 0.00 -1.47 0.00 0.00 33.84 32.53 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 0.79 -0.64 -2.70 6.34 8.25 -0.79 -4.94 115.22 121.53 3ise n HIS 112 Ca 0.18 0.00 -0.43 0.00 -0.26 0.00 0.00 57.72 57.21 3ise n HIS 112 Cb 0.62 -3.32 0.00 0.00 1.12 0.00 0.00 29.99 28.42 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 -1.14 5.47 0.19 0.41 2.03 -0.06 -4.81 116.55 118.64 3ise n ASP 113 Ca -0.19 -3.15 0.05 0.00 0.52 0.00 0.00 54.79 52.02 3ise n ASP 113 Cb 0.63 -1.44 0.36 0.00 -0.72 0.00 0.00 41.12 39.96 3ise n ASP 113 CO 0.00 0.00 0.00 1.88 -1.92 0.00 0.00 177.20 177.16 3ise h TYR 114 N 6.03 0.00 -0.08 -0.67 0.05 -1.92 -1.72 116.97 118.65 3ise h TYR 114 Ca 0.32 0.00 -0.13 0.00 0.05 0.00 0.00 58.73 58.96 3ise h TYR 114 Cb 0.70 0.00 0.01 0.00 1.01 0.00 0.00 36.73 38.44 3ise h TYR 114 CO 1.12 0.37 -0.47 0.28 -1.05 0.00 0.00 178.16 178.41 3ise h VAL 115 N 0.00 1.39 -0.54 -2.88 2.07 -1.97 -2.11 116.25 112.22 3ise h VAL 115 Ca -0.00 -1.83 -0.02 0.00 0.82 0.00 0.00 66.70 65.66 3ise h VAL 115 Cb 0.83 2.28 -0.03 0.00 -1.52 0.00 0.00 31.29 32.86 3ise h VAL 115 CO 0.05 0.54 0.24 0.28 0.02 0.00 0.00 177.57 178.70 3ise h SER 116 N 0.02 0.68 -0.79 0.57 0.02 -1.95 -1.76 113.55 110.35 3ise h SER 116 Ca -0.04 -0.07 0.01 0.00 -0.84 0.00 0.00 61.79 60.85 3ise h SER 116 Cb 1.12 -0.17 -0.04 0.00 0.14 0.00 0.00 62.40 63.45 3ise h SER 116 CO 0.10 0.60 0.52 -0.09 -1.14 0.00 0.00 176.83 176.82 3ise h ARG 117 N 0.76 1.04 -0.34 3.45 2.43 -1.19 -1.59 114.38 118.94 3ise h ARG 117 Ca 0.19 -0.06 -0.17 0.00 -0.81 0.00 0.00 59.98 59.12 3ise h ARG 117 Cb 0.11 -0.23 -0.00 0.00 -0.42 0.00 0.00 29.97 29.42 3ise h ARG 117 CO -0.02 0.69 -0.46 0.22 -1.51 0.00 0.00 179.97 178.89 3ise h ASP 118 N 1.07 1.00 0.06 -3.80 3.58 -0.85 -0.43 116.42 117.06 3ise h ASP 118 Ca 0.29 -0.50 -0.00 0.00 0.42 0.00 0.00 57.03 57.24 3ise h ASP 118 Cb -0.12 -0.28 0.00 0.00 1.72 0.00 0.00 39.33 40.65 3ise h ASP 118 CO -0.06 1.30 -0.03 0.25 -2.88 0.00 0.00 179.24 177.82 3ise h LEU 119 N 0.73 -0.07 -0.90 2.28 6.46 -0.99 -2.24 115.31 120.58 3ise h LEU 119 Ca 0.04 -0.07 0.03 0.00 -0.12 0.00 0.00 57.88 57.75 3ise h LEU 119 Cb 1.07 0.02 -0.05 0.00 -0.73 0.00 0.00 40.66 40.96 3ise h LEU 119 CO 0.11 0.03 0.58 -0.07 -0.62 0.00 0.00 178.44 178.47 3ise h LEU 120 N -0.16 0.99 -1.08 2.25 3.38 -1.13 -2.26 115.31 117.28 3ise h LEU 120 Ca -0.01 -0.01 -0.08 0.00 0.09 0.00 0.00 57.88 57.86 3ise h LEU 120 Cb 0.14 -0.23 -0.01 0.00 0.09 0.00 0.00 40.66 40.64 3ise h LEU 120 CO 0.01 0.69 -0.26 0.50 0.09 0.00 0.00 178.44 179.47 3ise h LYS 121 N 1.15 0.32 -0.04 1.13 1.63 -0.89 0.21 116.57 120.09 3ise h LYS 121 Ca 0.35 -0.12 -0.00 0.00 -0.85 0.00 0.00 60.65 60.03 3ise h LYS 121 Cb -0.04 -0.02 -0.00 0.00 -0.60 0.00 0.00 32.23 31.56 3ise h LYS 121 CO -0.10 0.57 0.01 -0.44 -3.45 0.00 0.00 179.45 176.04 3ise h ASP 122 N 0.29 0.05 -0.71 4.20 3.45 -0.99 -2.47 116.42 120.24 3ise h ASP 122 Ca 0.04 -0.21 0.06 0.00 0.43 0.00 0.00 57.03 57.36 3ise h ASP 122 Cb 0.62 -0.01 -0.06 0.00 -0.56 0.00 0.00 39.33 39.32 3ise h ASP 122 CO 0.04 0.25 0.41 0.40 -1.57 0.00 0.00 179.24 178.77 3ise h ILE 123 N -0.14 0.98 -0.32 0.35 2.04 -1.09 -2.55 117.51 116.78 3ise h ILE 123 Ca 0.01 -0.25 0.03 0.00 1.00 0.00 0.00 64.86 65.65 3ise h ILE 123 Cb 0.21 0.17 -0.03 0.00 -0.74 0.00 0.00 36.82 36.43 3ise h ILE 123 CO -0.00 0.14 0.11 0.25 0.00 0.00 0.00 178.15 178.65 3ise h LEU 124 N 0.74 0.13 -1.47 1.44 5.85 -0.90 -0.08 115.31 121.02 3ise h LEU 124 Ca 0.32 0.03 0.02 0.00 0.84 0.00 0.00 57.88 59.10 3ise h LEU 124 Cb 0.19 0.02 -0.03 0.00 0.37 0.00 0.00 40.66 41.21 3ise h LEU 124 CO -0.18 0.11 0.38 -0.08 -0.34 0.00 0.00 178.44 178.33 3ise h GLU 125 N 0.25 0.68 0.01 1.25 4.81 -1.13 -0.10 114.58 120.36 3ise h GLU 125 Ca 0.14 -0.04 -0.26 0.00 -0.13 0.00 0.00 59.36 59.07 3ise h GLU 125 Cb 0.11 -0.15 0.02 0.00 0.63 0.00 0.00 28.75 29.35 3ise h GLU 125 CO -0.14 0.45 -1.05 1.03 -0.73 0.00 0.00 179.01 178.57 3ise h SER 126 N 0.70 0.85 -0.13 1.04 0.87 -0.85 -1.68 113.55 114.36 3ise h SER 126 Ca 0.23 -0.69 -0.04 0.00 -1.23 0.00 0.00 61.79 60.05 3ise h SER 126 Cb 0.04 -0.26 -0.01 0.00 -0.44 0.00 0.00 62.40 61.72 3ise h SER 126 CO -0.06 1.50 -0.04 -0.33 -0.53 0.00 0.00 176.83 177.37 3ise h GLU 127 N 0.36 0.39 -0.03 2.24 4.39 -0.66 -2.21 114.58 119.06 3ise h GLU 127 Ca -0.13 -0.08 -0.08 0.00 0.34 0.00 0.00 59.36 59.41 3ise h GLU 127 Cb 1.71 -0.06 -0.01 0.00 -0.10 0.00 0.00 28.75 30.29 3ise h GLU 127 CO 0.20 0.45 -0.37 0.93 -1.16 0.00 0.00 179.01 179.07 3ise h GLU 128 N 0.38 0.06 -0.23 2.33 5.08 -0.81 -1.65 114.58 119.73 3ise h GLU 128 Ca 0.08 -0.02 -0.10 0.00 -1.00 0.00 0.00 59.36 58.32 3ise h GLU 128 Cb 0.31 -0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.55 3ise h GLU 128 CO 0.01 0.42 -0.26 0.93 -1.00 0.00 0.00 179.01 179.11 3ise h GLU 129 N 0.05 0.45 -0.05 2.33 5.08 -0.85 -2.30 114.58 119.29 3ise h GLU 129 Ca 0.00 -0.17 -0.16 0.00 -1.00 0.00 0.00 59.36 58.03 3ise h GLU 129 Cb 0.67 -0.03 -0.01 0.00 0.50 0.00 0.00 28.75 29.89 3ise h GLU 129 CO 0.05 0.68 -0.70 1.25 -1.00 0.00 0.00 179.01 179.29 3ise h HIS 130 N 0.40 0.32 -0.49 4.33 2.76 -0.79 -1.35 115.15 120.32 3ise h HIS 130 Ca 0.06 -0.14 -0.05 0.00 -2.20 0.00 0.00 60.37 58.03 3ise h HIS 130 Cb 0.67 -0.05 -0.02 0.00 1.55 0.00 0.00 27.41 29.57 3ise h HIS 130 CO 0.02 0.86 0.10 0.82 -1.30 0.00 0.00 177.93 178.42 3ise h ILE 131 N 0.16 1.25 -0.48 6.26 2.04 -1.28 -0.98 117.51 124.47 3ise h ILE 131 Ca -0.02 -0.89 -0.04 0.00 1.00 0.00 0.00 64.86 64.91 3ise h ILE 131 Cb 1.25 0.88 -0.02 0.00 -0.74 0.00 0.00 36.82 38.19 3ise h ILE 131 CO 0.11 0.32 0.15 -0.78 0.00 0.00 0.00 178.15 177.95 3ise h ASP 132 N 0.68 0.69 -0.75 1.72 3.58 -0.93 0.11 116.42 121.53 3ise h ASP 132 Ca 0.15 -0.20 0.09 0.00 0.42 0.00 0.00 57.03 57.48 3ise h ASP 132 Cb 0.37 -0.18 -0.07 0.00 1.72 0.00 0.00 39.33 41.17 3ise h ASP 132 CO 0.01 0.71 0.41 0.22 -2.88 0.00 0.00 179.24 177.70 3ise h TYR 133 N 0.64 0.73 -0.01 0.28 3.20 -1.17 -2.49 116.97 118.14 3ise h TYR 133 Ca 0.15 0.03 -0.02 0.00 3.14 0.00 0.00 58.73 62.03 3ise h TYR 133 Cb 0.26 -0.22 0.00 0.00 1.54 0.00 0.00 36.73 38.32 3ise h TYR 133 CO 0.01 0.30 -0.07 -0.07 -1.64 0.00 0.00 178.16 176.69 3ise h LEU 134 N 0.70 0.08 -1.87 2.82 4.07 0.16 -2.07 115.31 119.20 3ise h LEU 134 Ca 0.36 -0.67 0.11 0.00 0.08 0.00 0.00 57.88 57.76 3ise h LEU 134 Cb 0.32 -0.03 -0.02 0.00 1.08 0.00 0.00 40.66 42.02 3ise h LEU 134 CO -0.24 0.74 0.33 -0.33 -1.08 0.00 0.00 178.44 177.85 3ise h GLU 135 N -0.56 0.14 -0.00 1.13 5.08 -0.88 -1.58 114.58 117.91 3ise h GLU 135 Ca -0.00 -0.01 -0.16 0.00 -1.00 0.00 0.00 59.36 58.19 3ise h GLU 135 Cb 0.74 -0.03 0.01 0.00 0.50 0.00 0.00 28.75 29.97 3ise h GLU 135 CO 0.01 0.09 -0.62 1.15 -1.00 0.00 0.00 179.01 178.65 3ise h THR 136 N 0.15 1.42 -0.19 1.13 2.02 -1.15 -0.45 112.91 115.84 3ise h THR 136 Ca 0.22 -2.08 0.01 0.00 0.77 0.00 0.00 66.41 65.33 3ise h THR 136 Cb 0.68 2.58 -0.02 0.00 -1.74 0.00 0.00 68.15 69.65 3ise h THR 136 CO -0.03 0.61 0.09 1.56 0.37 0.00 0.00 175.52 178.11 3ise h GLN 137 N -0.08 0.18 -0.17 6.66 1.08 -0.93 0.32 115.11 122.18 3ise h GLN 137 Ca -0.08 -0.01 0.00 0.00 -1.45 0.00 0.00 58.65 57.12 3ise h GLN 137 Cb 1.33 -0.04 -0.01 0.00 -0.05 0.00 0.00 27.48 28.71 3ise h GLN 137 CO 0.12 0.12 0.11 -0.07 -0.95 0.00 0.00 178.83 178.16 3ise h LEU 138 N 0.19 0.19 -1.64 1.46 4.07 -1.28 -0.98 115.31 117.31 3ise h LEU 138 Ca 0.08 -0.00 0.10 0.00 0.08 0.00 0.00 57.88 58.13 3ise h LEU 138 Cb 0.02 -0.05 -0.04 0.00 1.08 0.00 0.00 40.66 41.68 3ise h LEU 138 CO -0.06 0.14 0.40 1.23 -1.08 0.00 0.00 178.44 179.07 3ise h GLY 139 N 0.23 0.58 2.00 0.83 0.00 -0.43 -1.61 103.07 104.66 3ise h GLY 139 Ca 0.06 -0.17 -0.13 0.00 0.00 0.00 0.00 47.33 47.09 3ise h GLY 139 CO -0.02 0.10 -0.64 1.41 0.00 0.00 0.00 176.54 177.40 3ise h LEU 140 N 0.41 0.00 -0.85 3.11 3.38 0.86 -2.51 115.31 119.71 3ise h LEU 140 Ca 0.28 0.00 -0.06 0.00 0.09 0.00 0.00 57.88 58.19 3ise h LEU 140 Cb 0.54 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 41.26 3ise h LEU 140 CO -0.08 0.64 0.20 0.40 0.09 0.00 0.00 178.44 179.69 3ise h ILE 141 N 0.00 1.25 -0.10 1.22 2.04 -0.23 -2.00 117.51 119.69 3ise h ILE 141 Ca -0.01 -0.88 -0.04 0.00 1.00 0.00 0.00 64.86 64.93 3ise h ILE 141 Cb 1.30 0.51 -0.01 0.00 -0.74 0.00 0.00 36.82 37.89 3ise h ILE 141 CO 0.08 0.34 -0.13 1.56 0.00 0.00 0.00 178.15 180.01 3ise h GLN 142 N 1.01 0.15 0.10 2.37 1.08 -1.33 -1.48 115.11 117.01 3ise h GLN 142 Ca 0.22 -0.03 -0.36 0.00 -1.45 0.00 0.00 58.65 57.03 3ise h GLN 142 Cb 0.30 -0.02 -0.02 0.00 -0.05 0.00 0.00 27.48 27.69 3ise h GLN 142 CO -0.01 0.29 -1.99 1.63 -0.95 0.00 0.00 178.83 177.80 3ise n LYS 143 N -4.31 0.73 -0.00 1.46 5.02 -1.09 -4.33 118.16 115.65 3ise n LYS 143 Ca -0.01 0.28 0.09 0.00 -2.02 0.00 0.00 58.31 56.64 3ise n LYS 143 Cb 0.24 -1.69 -0.11 0.00 -0.02 0.00 0.00 35.03 33.46 3ise n LYS 143 CO 0.00 0.00 0.00 1.33 -0.52 0.00 0.00 177.40 178.21 3ise n VAL 144 N -3.56 0.00 0.00 -0.18 0.24 -0.77 -5.11 118.33 108.95 3ise n VAL 144 Ca -0.34 -0.11 0.00 0.00 -2.04 0.00 0.00 64.34 61.86 3ise n VAL 144 Cb 1.01 0.92 0.00 0.00 -1.47 0.00 0.00 33.84 34.30 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 1.43 0.02 0.25 7.63 0.00 -0.56 -4.36 105.19 109.59 3ise n GLY 145 Ca 0.03 -1.52 -0.04 0.00 0.00 0.00 0.00 46.02 44.49 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 0.62 -0.29 0.99 5.85 -1.91 -1.18 115.31 119.39 3ise h LEU 146 Ca 0.00 0.01 -0.20 0.00 0.84 0.00 0.00 57.88 58.53 3ise h LEU 146 Cb 0.00 -0.13 0.00 0.00 0.37 0.00 0.00 40.66 40.91 3ise h LEU 146 CO 0.00 0.43 -0.65 -0.33 -0.34 0.00 0.00 178.44 177.55 3ise h GLU 147 N 0.75 0.75 -0.09 1.25 5.08 -1.94 -1.03 114.58 119.35 3ise h GLU 147 Ca 0.26 -0.54 -0.00 0.00 -1.00 0.00 0.00 59.36 58.08 3ise h GLU 147 Cb 0.04 0.09 -0.00 0.00 0.50 0.00 0.00 28.75 29.38 3ise h GLU 147 CO -0.11 1.16 0.05 -0.91 -1.00 0.00 0.00 179.01 178.19 3ise h ASN 148 N 0.55 0.12 -0.61 1.42 2.35 -1.73 -1.45 115.58 116.23 3ise h ASN 148 Ca -0.02 -0.10 0.08 0.00 -0.55 0.00 0.00 56.30 55.71 3ise h ASN 148 Cb 1.25 -0.03 -0.06 0.00 0.05 0.00 0.00 38.32 39.53 3ise h ASN 148 CO 0.13 0.18 0.28 0.22 -1.65 0.00 0.00 177.43 176.59 3ise h TYR 149 N 0.04 0.49 -0.15 1.19 3.20 -1.12 -1.01 116.97 119.62 3ise h TYR 149 Ca 0.03 0.03 -0.11 0.00 3.14 0.00 0.00 58.73 61.82 3ise h TYR 149 Cb 0.09 -0.13 -0.01 0.00 1.54 0.00 0.00 36.73 38.22 3ise h TYR 149 CO -0.04 0.18 -0.38 -0.07 -1.64 0.00 0.00 178.16 176.21 3ise h LEU 150 N 0.50 0.34 -0.39 2.82 3.38 -1.10 -3.09 115.31 117.77 3ise h LEU 150 Ca 0.29 -0.14 0.02 0.00 0.09 0.00 0.00 57.88 58.15 3ise h LEU 150 Cb 0.29 -0.09 -0.03 0.00 0.09 0.00 0.00 40.66 40.92 3ise h LEU 150 CO -0.25 0.69 0.22 -0.61 0.09 0.00 0.00 178.44 178.59 3ise h GLN 151 N 0.27 0.44 0.00 1.13 4.15 -0.40 -1.44 115.11 119.26 3ise h GLN 151 Ca 0.03 -0.03 0.00 0.00 0.77 0.00 0.00 58.65 59.42 3ise h GLN 151 Cb 0.80 -0.10 0.00 0.00 0.21 0.00 0.00 27.48 28.40 3ise h GLN 151 CO 0.06 0.29 0.00 0.43 -1.93 0.00 0.00 178.83 177.68 3ise n SER 152 N -4.88 0.00 -0.52 -0.69 7.64 -0.47 -2.34 113.62 112.37 3ise n SER 152 Ca 0.01 0.40 0.09 0.00 1.01 0.00 0.00 58.87 60.38 3ise n SER 152 Cb 0.07 -0.44 0.20 0.00 -1.01 0.00 0.00 64.21 63.03 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 -1.44 0.50 -0.03 1.43 8.25 -0.55 -4.67 115.22 118.70 3ise n HIS 153 Ca 0.03 -0.97 -0.14 0.00 -0.26 0.00 0.00 57.72 56.38 3ise n HIS 153 Cb 0.10 -0.24 -0.09 0.00 1.12 0.00 0.00 29.99 30.87 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 0.94 0.23 -6.25 -0.41 2.86 -1.32 -2.14 114.93 108.84 3ise h MET 154 Ca 0.01 -0.17 -0.64 0.00 -2.06 0.00 0.00 59.70 56.84 3ise h MET 154 Cb 1.24 0.03 -0.10 0.00 0.06 0.00 0.00 31.60 32.83 3ise h MET 154 CO 0.12 0.79 -0.62 -1.01 1.06 0.00 0.00 176.91 177.25 3ise s HIS 155 N -3.75 3.11 -2.00 -0.22 3.76 -1.26 -2.00 115.29 112.93 3ise s HIS 155 Ca -0.15 0.03 0.28 0.00 -0.15 0.00 0.00 55.06 55.07 3ise s HIS 155 Cb 0.03 -1.58 1.67 0.00 1.11 0.00 0.00 32.58 33.80 3ise s HIS 155 CO 0.74 0.51 2.01 0.39 -0.85 0.00 0.00 174.74 177.53