#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ise n ASP 4 N 0.00 1.33 0.21 1.61 2.03 -1.26 -4.86 116.55 115.60 3ise n ASP 4 Ca 0.00 1.14 0.07 0.00 0.52 0.00 0.00 54.79 56.52 3ise n ASP 4 Cb 0.00 -1.21 0.46 0.00 -0.72 0.00 0.00 41.12 39.65 3ise n ASP 4 CO 0.00 0.00 0.00 0.50 -1.92 0.00 0.00 177.20 175.78 3ise h LYS 5 N 3.47 0.00 0.00 -0.67 3.64 -2.00 -2.98 116.57 118.03 3ise h LYS 5 Ca -0.44 0.00 -0.22 0.00 -1.27 0.00 0.00 60.65 58.73 3ise h LYS 5 Cb 1.34 0.00 -0.03 0.00 -0.41 0.00 0.00 32.23 33.13 3ise h LYS 5 CO 0.71 0.29 -1.21 0.87 -2.27 0.00 0.00 179.45 177.83 3ise h LYS 6 N 0.00 0.00 0.25 1.90 1.57 -1.99 -2.97 116.57 115.33 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 0.69 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.98 3ise h LYS 6 CO 0.04 0.68 -0.20 0.28 -0.57 0.00 0.00 179.45 179.68 3ise h VAL 7 N 0.00 0.58 -0.78 0.50 2.07 -1.91 0.26 116.25 116.97 3ise h VAL 7 Ca -0.12 0.00 0.10 0.00 0.82 0.00 0.00 66.70 67.50 3ise h VAL 7 Cb 1.77 0.58 -0.05 0.00 -1.52 0.00 0.00 31.29 32.06 3ise h VAL 7 CO 0.09 0.00 0.51 0.40 0.02 0.00 0.00 177.57 178.59 3ise h ILE 8 N -0.45 0.93 -0.09 4.57 2.04 -1.61 0.45 117.51 123.35 3ise h ILE 8 Ca -0.01 -0.24 -0.02 0.00 1.00 0.00 0.00 64.86 65.59 3ise h ILE 8 Cb 0.40 0.18 -0.00 0.00 -0.74 0.00 0.00 36.82 36.67 3ise h ILE 8 CO -0.02 0.13 -0.02 1.56 0.00 0.00 0.00 178.15 179.80 3ise h GLN 9 N 0.69 0.17 -1.00 2.37 4.20 -1.28 -1.39 115.11 118.87 3ise h GLN 9 Ca 0.36 -0.06 0.05 0.00 0.06 0.00 0.00 58.65 59.06 3ise h GLN 9 Cb 0.48 -0.01 -0.06 0.00 0.30 0.00 0.00 27.48 28.19 3ise h GLN 9 CO -0.14 0.48 0.65 0.45 -0.67 0.00 0.00 178.83 179.60 3ise h HIS 10 N -0.16 1.21 -0.28 2.96 3.86 0.54 -0.75 115.15 122.53 3ise h HIS 10 Ca 0.02 0.03 -0.00 0.00 -1.16 0.00 0.00 60.37 59.26 3ise h HIS 10 Cb 0.42 -0.40 -0.01 0.00 1.06 0.00 0.00 27.41 28.48 3ise h HIS 10 CO 0.05 0.65 0.17 -0.07 0.86 0.00 0.00 177.93 179.60 3ise h LEU 11 N 1.21 0.33 -2.01 2.43 3.38 0.01 -0.97 115.31 119.68 3ise h LEU 11 Ca 0.42 -0.04 0.00 0.00 0.09 0.00 0.00 57.88 58.35 3ise h LEU 11 Cb 0.10 -0.08 0.00 0.00 0.09 0.00 0.00 40.66 40.77 3ise h LEU 11 CO -0.15 0.27 0.00 0.78 0.09 0.00 0.00 178.44 179.42 3ise h ASN 12 N 0.36 0.00 0.30 -0.43 2.35 -0.74 0.13 115.58 117.54 3ise h ASN 12 Ca 0.10 0.00 -0.33 0.00 -0.55 0.00 0.00 56.30 55.52 3ise h ASN 12 Cb -0.00 0.00 0.03 0.00 0.05 0.00 0.00 38.32 38.40 3ise h ASN 12 CO -0.02 0.00 -1.49 0.50 -1.65 0.00 0.00 177.43 174.77 3ise h LYS 13 N 0.00 0.50 -0.03 0.81 3.64 -0.32 -2.13 116.57 119.03 3ise h LYS 13 Ca 0.00 -0.86 -0.01 0.00 -1.27 0.00 0.00 60.65 58.51 3ise h LYS 13 Cb 0.27 0.32 -0.00 0.00 -0.41 0.00 0.00 32.23 32.41 3ise h LYS 13 CO 0.00 1.41 0.00 0.82 -2.27 0.00 0.00 179.45 179.41 3ise h ILE 14 N 0.14 1.25 -0.96 2.00 1.08 -0.62 -2.37 117.51 118.03 3ise h ILE 14 Ca -0.25 -0.75 0.28 0.00 -0.39 0.00 0.00 64.86 63.75 3ise h ILE 14 Cb 2.15 1.69 -0.14 0.00 -3.07 0.00 0.00 36.82 37.45 3ise h ILE 14 CO 0.26 0.20 0.45 0.25 -0.69 0.00 0.00 178.15 178.62 3ise h LEU 15 N -0.24 0.35 -0.84 1.44 5.85 -0.83 0.43 115.31 121.46 3ise h LEU 15 Ca 0.01 0.19 0.00 0.00 0.84 0.00 0.00 57.88 58.92 3ise h LEU 15 Cb 0.32 0.17 -0.04 0.00 0.37 0.00 0.00 40.66 41.48 3ise h LEU 15 CO 0.00 -0.11 0.53 1.23 -0.34 0.00 0.00 178.44 179.75 3ise h GLY 16 N 0.31 1.20 1.21 3.75 0.00 -0.95 -0.92 103.07 107.67 3ise h GLY 16 Ca 0.66 -0.48 -0.11 0.00 0.00 0.00 0.00 47.33 47.39 3ise h GLY 16 CO -0.61 0.46 -0.16 3.43 0.00 0.00 0.00 176.54 179.67 3ise h ASN 17 N 1.15 0.93 -0.23 0.19 4.21 0.27 -2.79 115.58 119.30 3ise h ASN 17 Ca 0.30 -0.32 -0.15 0.00 1.21 0.00 0.00 56.30 57.35 3ise h ASN 17 Cb -0.08 -0.25 -0.01 0.00 -1.12 0.00 0.00 38.32 36.86 3ise h ASN 17 CO -0.06 1.07 -0.41 -0.33 -1.29 0.00 0.00 177.43 176.41 3ise h GLU 18 N 0.81 0.78 -0.58 0.81 4.39 -0.78 -2.72 114.58 117.29 3ise h GLU 18 Ca 0.12 -0.41 -0.02 0.00 0.34 0.00 0.00 59.36 59.39 3ise h GLU 18 Cb 0.70 0.02 -0.03 0.00 -0.10 0.00 0.00 28.75 29.34 3ise h GLU 18 CO 0.05 1.04 0.29 -0.07 -1.16 0.00 0.00 179.01 179.16 3ise h LEU 19 N 0.63 0.72 -0.13 1.33 3.38 -1.02 -1.48 115.31 118.75 3ise h LEU 19 Ca 0.05 -0.06 -0.02 0.00 0.09 0.00 0.00 57.88 57.93 3ise h LEU 19 Cb 0.97 -0.18 -0.00 0.00 0.09 0.00 0.00 40.66 41.53 3ise h LEU 19 CO 0.09 0.61 -0.01 0.40 0.09 0.00 0.00 178.44 179.62 3ise h ILE 20 N 0.81 1.27 -0.74 1.22 2.04 -1.42 -3.18 117.51 117.51 3ise h ILE 20 Ca 0.20 -0.89 0.02 0.00 1.00 0.00 0.00 64.86 65.19 3ise h ILE 20 Cb 0.07 1.61 -0.04 0.00 -0.74 0.00 0.00 36.82 37.72 3ise h ILE 20 CO -0.03 0.26 0.48 0.00 0.00 0.00 0.00 178.15 178.86 3ise h ALA 21 N 0.72 0.94 -0.28 1.87 0.00 -1.19 0.46 119.26 121.79 3ise h ALA 21 Ca 0.03 -0.04 0.05 0.00 0.00 0.00 0.00 54.91 54.95 3ise h ALA 21 Cb 0.40 -0.28 -0.04 0.00 0.00 0.00 0.00 17.79 17.87 3ise h ALA 21 CO 0.01 0.31 0.00 0.82 0.00 0.00 0.00 179.25 180.40 3ise h ILE 22 N 0.96 0.80 -0.10 0.00 2.04 -1.31 0.34 117.51 120.24 3ise h ILE 22 Ca 0.28 -0.03 -0.20 0.00 1.00 0.00 0.00 64.86 65.91 3ise h ILE 22 Cb -0.07 0.71 0.01 0.00 -0.74 0.00 0.00 36.82 36.73 3ise h ILE 22 CO -0.08 0.02 -0.72 0.78 0.00 0.00 0.00 178.15 178.15 3ise h ASN 23 N 0.09 0.81 -0.26 1.72 4.21 -1.39 0.51 115.58 121.26 3ise h ASN 23 Ca 0.13 -0.66 -0.00 0.00 1.21 0.00 0.00 56.30 56.98 3ise h ASN 23 Cb 0.17 -0.24 -0.01 0.00 -1.12 0.00 0.00 38.32 37.12 3ise h ASN 23 CO -0.22 1.35 0.16 -0.61 -1.29 0.00 0.00 177.43 176.82 3ise h GLN 24 N 0.34 0.36 -0.19 0.81 4.15 0.10 -1.44 115.11 119.24 3ise h GLN 24 Ca -0.06 -0.03 -0.18 0.00 0.77 0.00 0.00 58.65 59.15 3ise h GLN 24 Cb 1.37 -0.08 0.00 0.00 0.21 0.00 0.00 27.48 28.99 3ise h GLN 24 CO 0.15 0.29 -0.57 1.88 -1.93 0.00 0.00 178.83 178.64 3ise h TYR 25 N 0.33 0.95 0.30 3.99 0.05 -0.33 -1.57 116.97 120.69 3ise h TYR 25 Ca 0.09 -0.38 -0.00 0.00 0.05 0.00 0.00 58.73 58.49 3ise h TYR 25 Cb 0.02 -0.16 -0.01 0.00 1.01 0.00 0.00 36.73 37.58 3ise h TYR 25 CO -0.04 1.18 -0.25 0.35 -1.05 0.00 0.00 178.16 178.34 3ise h PHE 26 N 0.44 -0.67 -0.27 4.88 3.04 -0.83 0.12 116.94 123.64 3ise h PHE 26 Ca -0.02 0.00 0.05 0.00 3.98 0.00 0.00 57.97 61.98 3ise h PHE 26 Cb 1.19 0.26 -0.04 0.00 2.56 0.00 0.00 35.95 39.92 3ise h PHE 26 CO 0.09 -0.38 -0.01 1.25 -2.02 0.00 0.00 178.31 177.24 3ise h LEU 27 N -0.57 -0.13 -1.42 0.59 5.85 -1.25 -0.43 115.31 117.95 3ise h LEU 27 Ca -0.02 0.06 0.17 0.00 0.84 0.00 0.00 57.88 58.93 3ise h LEU 27 Cb 0.51 0.12 -0.07 0.00 0.37 0.00 0.00 40.66 41.59 3ise h LEU 27 CO -0.02 -0.03 0.57 0.45 -0.34 0.00 0.00 178.44 179.06 3ise h HIS 28 N 0.07 0.66 -0.00 1.25 3.86 -1.09 0.66 115.15 120.55 3ise h HIS 28 Ca 0.13 0.02 -0.00 0.00 -1.16 0.00 0.00 60.37 59.36 3ise h HIS 28 Cb 0.18 -0.20 -0.00 0.00 1.06 0.00 0.00 27.41 28.44 3ise h HIS 28 CO -0.22 0.22 -0.00 1.03 0.86 0.00 0.00 177.93 179.82 3ise h SER 29 N 0.53 0.00 -0.45 2.45 0.87 0.61 -2.16 113.55 115.41 3ise h SER 29 Ca 0.44 -0.42 -0.01 0.00 -1.23 0.00 0.00 61.79 60.57 3ise h SER 29 Cb 0.92 -0.00 -0.02 0.00 -0.44 0.00 0.00 62.40 62.85 3ise h SER 29 CO -0.18 0.42 0.24 0.03 -0.53 0.00 0.00 176.83 176.81 3ise h ARG 30 N -0.41 0.67 0.59 2.24 -0.00 -0.52 -1.37 114.38 115.58 3ise h ARG 30 Ca 0.00 -0.07 -0.03 0.00 -0.50 0.00 0.00 59.98 59.38 3ise h ARG 30 Cb 0.42 -0.13 0.01 0.00 0.00 0.00 0.00 29.97 30.26 3ise h ARG 30 CO 0.00 0.52 -0.28 0.52 0.00 0.00 0.00 179.97 180.72 3ise h MET 31 N 0.68 -0.76 -1.04 0.04 2.86 -0.78 0.22 114.93 116.15 3ise h MET 31 Ca 0.17 0.05 0.28 0.00 -2.06 0.00 0.00 59.70 58.14 3ise h MET 31 Cb 0.06 0.17 -0.07 0.00 0.06 0.00 0.00 31.60 31.83 3ise h MET 31 CO -0.02 -0.46 0.71 -1.49 1.06 0.00 0.00 176.91 176.71 3ise h TRP 32 N -0.96 0.33 -0.01 -0.22 6.55 -1.10 -0.11 115.95 120.43 3ise h TRP 32 Ca -0.08 0.01 -0.01 0.00 0.95 0.00 0.00 58.89 59.76 3ise h TRP 32 Cb 0.66 -0.10 0.00 0.00 -0.86 0.00 0.00 29.16 28.86 3ise h TRP 32 CO -0.01 0.04 -0.03 -0.91 -1.05 0.00 0.00 178.44 176.49 3ise h ASN 33 N 0.20 0.05 -0.11 -3.49 -0.26 -0.53 0.13 115.58 111.56 3ise h ASN 33 Ca 0.54 -0.59 0.03 0.00 -0.56 0.00 0.00 56.30 55.72 3ise h ASN 33 Cb 1.72 -0.01 -0.00 0.00 -1.06 0.00 0.00 38.32 38.96 3ise h ASN 33 CO -0.14 0.63 0.08 -0.78 -1.06 0.00 0.00 177.43 176.16 3ise h ASP 34 N -0.54 0.00 1.14 5.81 3.58 -0.02 -1.27 116.42 125.13 3ise h ASP 34 Ca -0.00 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.45 3ise h ASP 34 Cb 0.63 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.68 3ise h ASP 34 CO 0.01 0.00 -0.15 0.79 -2.88 0.00 0.00 179.24 177.00 3ise n TRP 35 N -4.49 0.51 -0.24 0.28 8.01 -0.14 -4.92 117.44 116.45 3ise n TRP 35 Ca -0.00 0.15 0.00 0.00 -1.31 0.00 0.00 57.50 56.34 3ise n TRP 35 Cb 0.20 -0.70 0.00 0.00 -2.01 0.00 0.00 31.31 28.80 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 1.39 0.86 3.12 6.99 0.00 -0.48 -4.99 105.19 112.09 3ise n GLY 36 Ca 0.06 -0.21 -0.44 0.00 0.00 0.00 0.00 46.02 45.44 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 6.05 0.24 0.99 4.77 0.38 -4.57 117.00 124.86 3ise n LEU 37 Ca 0.00 -5.15 0.14 0.00 -0.03 0.00 0.00 56.01 50.96 3ise n LEU 37 Cb 0.00 -1.34 0.37 0.00 -2.33 0.00 0.00 43.42 40.12 3ise n LEU 37 CO 0.00 1.57 0.87 0.11 -1.33 0.00 0.00 177.39 178.61 3ise h LYS 38 N 5.87 0.00 -0.06 3.23 1.57 -0.95 -2.20 116.57 124.03 3ise h LYS 38 Ca 0.19 0.00 -0.08 0.00 -1.87 0.00 0.00 60.65 58.89 3ise h LYS 38 Cb 0.71 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.02 3ise h LYS 38 CO 1.21 0.02 -0.28 -0.09 -0.57 0.00 0.00 179.45 179.75 3ise h ARG 39 N 0.00 0.29 -0.59 3.15 2.43 -1.41 -1.64 114.38 116.61 3ise h ARG 39 Ca -0.00 -0.24 0.03 0.00 -0.81 0.00 0.00 59.98 58.96 3ise h ARG 39 Cb 0.82 0.05 -0.03 0.00 -0.42 0.00 0.00 29.97 30.38 3ise h ARG 39 CO 0.00 0.88 0.39 -0.07 -1.51 0.00 0.00 179.97 179.66 3ise h LEU 40 N -0.22 0.60 -0.89 3.80 3.38 -1.67 -1.83 115.31 118.49 3ise h LEU 40 Ca -0.02 -0.01 -0.04 0.00 0.09 0.00 0.00 57.88 57.90 3ise h LEU 40 Cb 0.93 -0.14 -0.04 0.00 0.09 0.00 0.00 40.66 41.50 3ise h LEU 40 CO 0.06 0.42 0.33 1.23 0.09 0.00 0.00 178.44 180.57 3ise h GLY 41 N 0.70 1.22 0.62 0.83 0.00 -1.33 -0.35 103.07 104.77 3ise h GLY 41 Ca 0.23 -0.64 -0.06 0.00 0.00 0.00 0.00 47.33 46.86 3ise h GLY 41 CO -0.06 0.60 -0.19 0.00 0.00 0.00 0.00 176.54 176.89 3ise h ALA 42 N 1.24 0.12 -0.37 3.60 0.00 -1.06 -1.07 119.26 121.72 3ise h ALA 42 Ca 0.26 -0.37 -0.04 0.00 0.00 0.00 0.00 54.91 54.76 3ise h ALA 42 Cb 0.17 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 17.93 3ise h ALA 42 CO -0.03 0.06 0.06 1.25 0.00 0.00 0.00 179.25 180.60 3ise h HIS 43 N -0.23 0.64 -0.52 0.00 6.17 -1.28 -1.43 115.15 118.50 3ise h HIS 43 Ca -0.00 -0.09 -0.09 0.00 0.71 0.00 0.00 60.37 60.90 3ise h HIS 43 Cb 0.80 -0.18 -0.02 0.00 2.52 0.00 0.00 27.41 30.53 3ise h HIS 43 CO 0.12 0.65 -0.02 1.49 0.71 0.00 0.00 177.93 180.88 3ise h GLU 44 N 0.45 0.90 -0.91 5.26 4.57 -1.11 -0.17 114.58 123.57 3ise h GLU 44 Ca 0.11 -0.27 0.11 0.00 -1.18 0.00 0.00 59.36 58.13 3ise h GLU 44 Cb 0.35 -0.09 -0.07 0.00 -0.16 0.00 0.00 28.75 28.78 3ise h GLU 44 CO 0.01 0.91 0.58 -0.92 -1.18 0.00 0.00 179.01 178.41 3ise h TYR 45 N 0.83 0.95 -0.08 0.92 3.20 -0.80 -1.90 116.97 120.09 3ise h TYR 45 Ca 0.15 0.03 -0.20 0.00 3.14 0.00 0.00 58.73 61.85 3ise h TYR 45 Cb 0.52 -0.30 -0.00 0.00 1.54 0.00 0.00 36.73 38.48 3ise h TYR 45 CO 0.03 0.41 -0.77 0.45 -1.64 0.00 0.00 178.16 176.64 3ise h HIS 46 N 0.86 0.65 -0.81 -3.82 3.86 0.02 -2.51 115.15 113.40 3ise h HIS 46 Ca 0.43 -0.30 0.01 0.00 -1.16 0.00 0.00 60.37 59.36 3ise h HIS 46 Cb 0.49 -0.10 -0.04 0.00 1.06 0.00 0.00 27.41 28.83 3ise h HIS 46 CO -0.00 1.07 0.53 0.93 0.86 0.00 0.00 177.93 181.32 3ise h GLU 47 N 0.32 1.04 -0.20 2.45 4.39 -0.76 -1.30 114.58 120.50 3ise h GLU 47 Ca -0.04 -0.06 -0.01 0.00 0.34 0.00 0.00 59.36 59.59 3ise h GLU 47 Cb 1.36 -0.23 -0.01 0.00 -0.10 0.00 0.00 28.75 29.77 3ise h GLU 47 CO 0.14 0.69 0.10 1.03 -1.16 0.00 0.00 179.01 179.81 3ise h SER 48 N 1.07 0.26 -0.80 1.42 0.87 -1.24 -1.87 113.55 113.25 3ise h SER 48 Ca 0.30 -0.10 0.01 0.00 -1.23 0.00 0.00 61.79 60.77 3ise h SER 48 Cb -0.09 -0.07 -0.04 0.00 -0.44 0.00 0.00 62.40 61.76 3ise h SER 48 CO -0.08 0.29 0.53 0.40 -0.53 0.00 0.00 176.83 177.44 3ise h ILE 49 N 0.21 1.21 -0.51 2.23 1.08 -1.05 -1.64 117.51 119.03 3ise h ILE 49 Ca 0.07 -0.39 0.10 0.00 -0.39 0.00 0.00 64.86 64.25 3ise h ILE 49 Cb 0.09 0.03 -0.10 0.00 -3.07 0.00 0.00 36.82 33.77 3ise h ILE 49 CO -0.01 0.20 -0.18 0.44 -0.69 0.00 0.00 178.15 177.91 3ise h ASP 50 N 1.09 -0.64 -0.74 1.72 5.19 -0.96 -2.41 116.42 119.67 3ise h ASP 50 Ca 0.29 0.17 -0.05 0.00 -0.62 0.00 0.00 57.03 56.82 3ise h ASP 50 Cb -0.12 0.38 -0.03 0.00 0.18 0.00 0.00 39.33 39.74 3ise h ASP 50 CO -0.06 -0.22 0.27 -0.33 -3.12 0.00 0.00 179.24 175.78 3ise h GLU 51 N -0.06 1.13 -0.81 3.56 4.39 -0.70 -1.73 114.58 120.36 3ise h GLU 51 Ca 0.24 -0.22 0.12 0.00 0.34 0.00 0.00 59.36 59.85 3ise h GLU 51 Cb 0.44 -0.18 -0.06 0.00 -0.10 0.00 0.00 28.75 28.85 3ise h GLU 51 CO -0.56 0.94 0.53 0.52 -1.16 0.00 0.00 179.01 179.28 3ise h MET 52 N 1.10 0.62 0.00 2.33 2.86 -0.84 0.01 114.93 121.00 3ise h MET 52 Ca 0.25 -0.04 -0.04 0.00 -2.06 0.00 0.00 59.70 57.81 3ise h MET 52 Cb 0.25 -0.14 -0.01 0.00 0.06 0.00 0.00 31.60 31.77 3ise h MET 52 CO -0.01 0.41 -0.27 0.87 1.06 0.00 0.00 176.91 178.96 3ise h LYS 53 N 0.64 0.00 -0.14 1.72 1.57 -0.96 -0.79 116.57 118.60 3ise h LYS 53 Ca 0.39 0.00 -0.22 0.00 -1.87 0.00 0.00 60.65 58.95 3ise h LYS 53 Cb 0.63 0.00 0.01 0.00 0.08 0.00 0.00 32.23 32.95 3ise h LYS 53 CO -0.16 0.19 -0.77 0.45 -0.57 0.00 0.00 179.45 178.60 3ise h HIS 54 N 0.00 1.05 -0.55 -1.35 3.86 -0.54 -2.60 115.15 115.02 3ise h HIS 54 Ca -0.01 -0.47 -0.05 0.00 -1.16 0.00 0.00 60.37 58.69 3ise h HIS 54 Cb 1.16 -0.16 -0.02 0.00 1.06 0.00 0.00 27.41 29.45 3ise h HIS 54 CO 0.00 1.30 0.16 0.00 0.86 0.00 0.00 177.93 180.25 3ise h ALA 55 N 0.53 0.72 0.24 2.45 0.00 -0.82 -0.78 119.26 121.61 3ise h ALA 55 Ca -0.06 -0.20 -0.01 0.00 0.00 0.00 0.00 54.91 54.65 3ise h ALA 55 Cb 1.40 -0.21 -0.00 0.00 0.00 0.00 0.00 17.79 18.98 3ise h ALA 55 CO 0.16 0.40 -0.15 0.22 0.00 0.00 0.00 179.25 179.87 3ise h ASP 56 N 0.77 -0.38 -0.39 0.00 3.58 -1.19 -0.96 116.42 117.85 3ise h ASP 56 Ca 0.18 0.02 0.08 0.00 0.42 0.00 0.00 57.03 57.73 3ise h ASP 56 Cb 0.30 0.12 -0.07 0.00 1.72 0.00 0.00 39.33 41.39 3ise h ASP 56 CO -0.00 -0.24 -0.10 0.11 -2.88 0.00 0.00 179.24 176.13 3ise h LYS 57 N -0.38 0.00 -0.55 0.28 1.79 -1.18 -1.30 116.57 115.23 3ise h LYS 57 Ca -0.02 -0.00 0.08 0.00 -2.18 0.00 0.00 60.65 58.52 3ise h LYS 57 Cb 0.32 -0.00 -0.06 0.00 -1.58 0.00 0.00 32.23 30.91 3ise h LYS 57 CO 0.02 0.00 0.20 -0.07 -1.08 0.00 0.00 179.45 178.52 3ise h LEU 58 N 0.00 0.21 0.09 2.94 3.38 -1.00 0.48 115.31 121.40 3ise h LEU 58 Ca 0.18 0.07 -0.00 0.00 0.09 0.00 0.00 57.88 58.22 3ise h LEU 58 Cb 0.28 0.04 -0.00 0.00 0.09 0.00 0.00 40.66 41.07 3ise h LEU 58 CO -0.40 0.14 -0.06 0.40 0.09 0.00 0.00 178.44 178.61 3ise h ILE 59 N 0.39 0.86 -0.98 1.22 2.04 -0.11 -0.78 117.51 120.15 3ise h ILE 59 Ca 0.27 0.00 0.07 0.00 1.00 0.00 0.00 64.86 66.20 3ise h ILE 59 Cb 0.30 0.86 -0.07 0.00 -0.74 0.00 0.00 36.82 37.17 3ise h ILE 59 CO -0.26 0.00 0.63 -0.33 0.00 0.00 0.00 178.15 178.18 3ise h GLU 60 N -0.16 1.09 -0.44 2.37 5.08 -0.71 -1.46 114.58 120.35 3ise h GLU 60 Ca -0.00 -0.07 -0.04 0.00 -1.00 0.00 0.00 59.36 58.25 3ise h GLU 60 Cb 0.14 -0.25 -0.02 0.00 0.50 0.00 0.00 28.75 29.12 3ise h GLU 60 CO -0.00 0.72 0.14 -0.09 -1.00 0.00 0.00 179.01 178.78 3ise h ARG 61 N 1.13 0.69 0.04 2.33 9.65 0.00 -1.23 114.38 126.99 3ise h ARG 61 Ca 0.43 -0.15 -0.00 0.00 -1.10 0.00 0.00 59.98 59.16 3ise h ARG 61 Cb 0.19 -0.10 0.00 0.00 -1.39 0.00 0.00 29.97 28.67 3ise h ARG 61 CO -0.18 0.67 -0.02 0.82 2.80 0.00 0.00 179.97 184.06 3ise h ILE 62 N 0.58 1.02 -0.97 1.20 2.04 -0.49 -1.16 117.51 119.74 3ise h ILE 62 Ca 0.14 -0.20 0.05 0.00 1.00 0.00 0.00 64.86 65.86 3ise h ILE 62 Cb 0.27 1.16 -0.06 0.00 -0.74 0.00 0.00 36.82 37.45 3ise h ILE 62 CO -0.00 0.05 0.63 -0.07 0.00 0.00 0.00 178.15 178.76 3ise h LEU 63 N -0.14 1.02 -0.04 1.44 -0.00 -1.20 0.73 115.31 117.12 3ise h LEU 63 Ca -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 57.88 57.88 3ise h LEU 63 Cb 0.13 -0.22 -0.00 0.00 -0.00 0.00 0.00 40.66 40.56 3ise h LEU 63 CO 0.01 0.67 0.02 0.15 -0.00 0.00 0.00 178.44 179.29 3ise h PHE 64 N 1.17 0.03 0.00 1.13 3.57 -0.70 -1.28 116.94 120.86 3ise h PHE 64 Ca 0.41 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.91 3ise h PHE 64 Cb 0.11 -0.01 0.00 0.00 2.79 0.00 0.00 35.95 38.84 3ise h PHE 64 CO -0.00 0.02 0.00 1.28 -2.23 0.00 0.00 178.31 177.38 3ise n LEU 65 N -5.08 0.00 -1.73 0.59 4.77 -0.48 -4.86 117.00 110.21 3ise n LEU 65 Ca -0.06 0.00 -0.16 0.00 -0.03 0.00 0.00 56.01 55.76 3ise n LEU 65 Cb 0.03 0.00 -0.02 0.00 -2.33 0.00 0.00 43.42 41.11 3ise n LEU 65 CO 0.33 0.00 -0.20 -0.62 -1.33 0.00 0.00 177.39 175.57 3ise n GLU 66 N -0.68 -1.26 -2.51 3.23 1.02 -0.48 -3.86 120.64 116.11 3ise n GLU 66 Ca 0.05 0.83 -0.25 0.00 -0.02 0.00 0.00 57.16 57.77 3ise n GLU 66 Cb 0.02 -5.19 0.14 0.00 -0.02 0.00 0.00 31.44 26.39 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 -2.37 1.76 -0.32 0.62 0.00 0.15 -4.98 107.32 102.18 3ise s GLY 67 Ca 0.00 -1.79 -0.08 0.00 0.00 0.00 0.00 44.72 42.85 3ise s GLY 67 CO 0.00 -1.13 0.12 1.08 0.00 0.00 0.00 173.10 173.17 3ise s LEU 68 N -5.31 4.13 0.08 0.66 1.43 -1.26 -4.32 118.68 114.09 3ise s LEU 68 Ca 0.69 -0.80 -0.31 0.00 -1.03 0.00 0.00 54.13 52.68 3ise s LEU 68 Cb -0.04 -1.93 -0.07 0.00 0.03 0.00 0.00 46.19 44.19 3ise s LEU 68 CO 0.47 -0.25 1.35 -2.84 0.23 0.00 0.00 176.35 175.30 3ise s PRO 69 N 1.51 4.34 -0.58 1.29 0.02 -1.26 -4.94 135.00 135.38 3ise s PRO 69 Ca 0.02 1.98 -0.16 0.00 0.02 0.00 0.00 61.00 62.86 3ise s PRO 69 Cb -0.18 -3.32 0.13 0.00 0.02 0.00 0.00 34.50 31.15 3ise s PRO 69 CO 0.04 -0.42 0.57 1.21 -0.33 0.00 0.00 177.00 178.07 3ise s ASN 70 N 1.22 6.25 -0.02 2.53 2.47 -1.26 -4.84 114.94 121.28 3ise s ASN 70 Ca 0.63 -1.81 0.18 0.00 0.42 0.00 0.00 52.86 52.29 3ise s ASN 70 Cb -0.34 -2.23 0.56 0.00 -1.45 0.00 0.00 41.25 37.79 3ise s ASN 70 CO 0.29 -0.89 1.47 0.18 -3.72 0.00 0.00 177.10 174.43 3ise n LEU 71 N 5.36 3.50 0.03 3.21 4.32 -1.26 -4.54 117.00 127.62 3ise n LEU 71 Ca -0.10 -1.76 -0.07 0.00 -0.02 0.00 0.00 56.01 54.06 3ise n LEU 71 Cb 0.41 -0.44 -0.13 0.00 -1.62 0.00 0.00 43.42 41.64 3ise n LEU 71 CO 0.53 0.80 -0.13 -0.61 -1.22 0.00 0.00 177.39 176.76 3ise h GLN 72 N 3.59 0.00 -4.66 3.23 5.75 -2.02 -3.44 115.11 117.57 3ise h GLN 72 Ca 0.00 0.00 -0.69 0.00 -0.15 0.00 0.00 58.65 57.81 3ise h GLN 72 Cb 0.93 0.00 -0.22 0.00 1.07 0.00 0.00 27.48 29.27 3ise h GLN 72 CO 0.05 0.78 -0.50 -0.51 -2.65 0.00 0.00 178.83 176.00 3ise s ASP 73 N -6.44 5.85 -0.30 -0.69 1.01 -1.26 -5.02 116.67 109.81 3ise s ASP 73 Ca -0.01 -0.69 -0.09 0.00 0.71 0.00 0.00 52.55 52.47 3ise s ASP 73 Cb 0.09 -2.08 -0.01 0.00 1.01 0.00 0.00 42.92 41.93 3ise s ASP 73 CO 0.82 -0.31 0.13 -0.22 0.21 0.00 0.00 175.17 175.81 3ise s LEU 74 N 1.64 3.99 0.00 1.23 2.96 -1.26 -4.90 118.68 122.34 3ise s LEU 74 Ca 0.04 -0.49 0.00 0.00 -0.22 0.00 0.00 54.13 53.46 3ise s LEU 74 Cb -0.18 -1.98 0.00 0.00 0.50 0.00 0.00 46.19 44.53 3ise s LEU 74 CO 0.08 -0.17 0.00 0.61 -1.32 0.00 0.00 176.35 175.55 3ise n GLY 75 N 4.96 -1.56 3.53 7.98 0.00 -1.26 -4.96 105.19 113.88 3ise n GLY 75 Ca -0.14 -1.22 -0.41 0.00 0.00 0.00 0.00 46.02 44.24 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 3.46 0.20 1.61 2.47 -1.26 -5.01 119.74 121.21 3ise s LYS 76 Ca 0.00 -0.55 -0.30 0.00 -1.56 0.00 0.00 55.97 53.56 3ise s LYS 76 Cb 0.00 -3.83 -0.09 0.00 -1.46 0.00 0.00 37.83 32.45 3ise s LYS 76 CO 0.00 -0.55 1.38 -0.51 0.16 0.00 0.00 175.35 175.83 3ise s LEU 77 N 1.93 4.40 -1.05 5.43 1.02 -1.26 -4.98 118.68 124.17 3ise s LEU 77 Ca 0.10 2.49 -0.07 0.00 0.02 0.00 0.00 54.13 56.66 3ise s LEU 77 Cb -0.17 -3.61 0.26 0.00 0.02 0.00 0.00 46.19 42.69 3ise s LEU 77 CO 0.11 -0.62 1.02 -0.76 0.02 0.00 0.00 176.35 176.12 3ise s LEU 78 N 0.11 6.16 -0.49 1.79 1.43 -1.26 -5.03 118.68 121.40 3ise s LEU 78 Ca 0.60 -3.60 -0.24 0.00 -1.03 0.00 0.00 54.13 49.86 3ise s LEU 78 Cb -0.39 -2.13 0.03 0.00 0.03 0.00 0.00 46.19 43.73 3ise s LEU 78 CO 0.38 -0.27 0.87 -0.63 0.23 0.00 0.00 176.35 176.92 3ise s ILE 79 N -1.24 4.53 1.10 -0.59 -1.09 -1.26 -4.69 121.20 117.95 3ise s ILE 79 Ca 0.29 0.44 -0.13 0.00 -2.23 0.00 0.00 60.65 59.03 3ise s ILE 79 Cb -0.09 -4.42 0.24 0.00 -1.58 0.00 0.00 42.46 36.61 3ise s ILE 79 CO -0.09 -0.87 1.06 -0.83 -1.23 0.00 0.00 174.94 172.97 3ise s GLY 80 N 2.40 1.55 0.00 6.18 0.00 -1.26 -4.98 107.32 111.21 3ise s GLY 80 Ca 0.31 -0.23 0.00 0.00 0.00 0.00 0.00 44.72 44.81 3ise s GLY 80 CO 0.22 0.45 0.43 -1.84 0.00 0.00 0.00 173.10 172.36 3ise n GLU 81 N -4.61 -0.23 -3.75 2.90 0.28 -1.26 -4.78 120.64 109.19 3ise n GLU 81 Ca 0.04 -0.43 -0.10 0.00 -0.16 0.00 0.00 57.16 56.51 3ise n GLU 81 Cb 0.55 -0.93 -0.05 0.00 1.43 0.00 0.00 31.44 32.44 3ise n GLU 81 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 177.13 177.51 3ise s ASN 82 N -0.09 -0.11 0.18 -1.84 2.20 -1.26 -5.03 114.94 108.99 3ise s ASN 82 Ca 0.00 -0.50 -0.25 0.00 -0.94 0.00 0.00 52.86 51.17 3ise s ASN 82 Cb 0.00 0.45 0.05 0.00 -2.00 0.00 0.00 41.25 39.75 3ise s ASN 82 CO 0.00 -0.85 1.55 0.74 -2.94 0.00 0.00 177.10 175.60 3ise h THR 83 N 2.46 0.03 -0.56 0.54 2.02 -1.98 0.47 112.91 115.89 3ise h THR 83 Ca -0.33 0.00 0.00 0.00 0.77 0.00 0.00 66.41 66.85 3ise h THR 83 Cb 1.24 0.03 -0.03 0.00 -1.74 0.00 0.00 68.15 67.65 3ise h THR 83 CO 0.48 0.00 0.36 -0.61 0.37 0.00 0.00 175.52 176.13 3ise h GLN 84 N -0.09 0.74 -0.18 6.66 4.15 -2.00 -0.38 115.11 124.02 3ise h GLN 84 Ca 0.22 -0.05 -0.01 0.00 0.77 0.00 0.00 58.65 59.58 3ise h GLN 84 Cb 0.52 -0.16 -0.01 0.00 0.21 0.00 0.00 27.48 28.04 3ise h GLN 84 CO -0.86 0.50 0.08 0.93 -1.93 0.00 0.00 178.83 177.54 3ise h GLU 85 N 0.76 0.26 -0.70 1.69 5.08 -1.47 -2.29 114.58 117.91 3ise h GLU 85 Ca 0.20 -0.04 0.15 0.00 -1.00 0.00 0.00 59.36 58.68 3ise h GLU 85 Cb -0.08 -0.04 -0.12 0.00 0.50 0.00 0.00 28.75 29.01 3ise h GLU 85 CO -0.04 0.31 -0.02 0.52 -1.00 0.00 0.00 179.01 178.78 3ise h MET 86 N 0.15 0.09 -0.42 2.33 2.86 0.30 0.35 114.93 120.58 3ise h MET 86 Ca 0.06 -0.01 -0.04 0.00 -2.06 0.00 0.00 59.70 57.65 3ise h MET 86 Cb 0.14 -0.02 -0.02 0.00 0.06 0.00 0.00 31.60 31.76 3ise h MET 86 CO -0.01 0.06 0.10 -0.07 1.06 0.00 0.00 176.91 178.05 3ise h LEU 87 N 0.10 0.65 -1.18 1.22 3.38 -1.00 -2.58 115.31 115.89 3ise h LEU 87 Ca 0.37 -0.24 -0.07 0.00 0.09 0.00 0.00 57.88 58.03 3ise h LEU 87 Cb 0.63 -0.17 -0.01 0.00 0.09 0.00 0.00 40.66 41.20 3ise h LEU 87 CO -0.63 0.72 -0.23 -0.61 0.09 0.00 0.00 178.44 177.78 3ise h GLN 88 N 0.55 0.28 0.04 1.13 5.75 -0.58 0.92 115.11 123.19 3ise h GLN 88 Ca 0.13 -0.09 -0.00 0.00 -0.15 0.00 0.00 58.65 58.54 3ise h GLN 88 Cb 0.33 -0.03 0.00 0.00 1.07 0.00 0.00 27.48 28.85 3ise h GLN 88 CO 0.00 0.50 -0.02 0.00 -2.65 0.00 0.00 178.83 176.67 3ise h ASP 90 N -0.43 0.29 -0.82 0.00 3.32 -1.13 0.11 116.42 117.76 3ise h ASP 90 Ca -0.01 0.07 0.01 0.00 0.02 0.00 0.00 57.03 57.12 3ise h ASP 90 Cb 0.40 0.03 -0.04 0.00 0.22 0.00 0.00 39.33 39.94 3ise h ASP 90 CO 0.01 0.18 0.54 0.25 -1.72 0.00 0.00 179.24 178.49 3ise h LEU 91 N 0.46 0.95 -0.29 1.55 5.85 -0.57 0.11 115.31 123.37 3ise h LEU 91 Ca 0.31 -0.03 -0.10 0.00 0.84 0.00 0.00 57.88 58.90 3ise h LEU 91 Cb 0.35 -0.24 -0.01 0.00 0.37 0.00 0.00 40.66 41.14 3ise h LEU 91 CO -0.28 0.70 -0.19 0.78 -0.34 0.00 0.00 178.44 179.10 3ise h ASN 92 N 1.12 0.67 -0.42 1.25 2.35 -0.42 -1.10 115.58 119.03 3ise h ASN 92 Ca 0.30 -0.43 0.01 0.00 -0.55 0.00 0.00 56.30 55.63 3ise h ASN 92 Cb -0.11 -0.19 -0.02 0.00 0.05 0.00 0.00 38.32 38.05 3ise h ASN 92 CO -0.06 0.96 0.28 0.25 -1.65 0.00 0.00 177.43 177.21 3ise h LEU 93 N 0.39 0.46 -0.05 1.61 5.85 0.02 -2.59 115.31 121.00 3ise h LEU 93 Ca 0.06 -0.01 -0.14 0.00 0.84 0.00 0.00 57.88 58.62 3ise h LEU 93 Cb 0.74 -0.11 0.01 0.00 0.37 0.00 0.00 40.66 41.66 3ise h LEU 93 CO 0.05 0.33 -0.54 -0.33 -0.34 0.00 0.00 178.44 177.62 3ise h GLU 94 N 0.54 0.44 -0.19 1.25 4.39 -0.59 -2.45 114.58 117.98 3ise h GLU 94 Ca 0.16 -0.42 0.03 0.00 0.34 0.00 0.00 59.36 59.47 3ise h GLU 94 Cb -0.03 0.10 -0.01 0.00 -0.10 0.00 0.00 28.75 28.72 3ise h GLU 94 CO -0.04 1.06 0.13 -0.07 -1.16 0.00 0.00 179.01 178.94 3ise h LEU 95 N -0.03 0.11 0.20 1.33 3.38 -1.00 0.14 115.31 119.45 3ise h LEU 95 Ca -0.05 -0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.90 3ise h LEU 95 Cb 1.22 -0.03 0.00 0.00 0.09 0.00 0.00 40.66 41.94 3ise h LEU 95 CO 0.11 0.08 -0.10 0.50 0.09 0.00 0.00 178.44 179.12 3ise h LYS 96 N 0.13 -0.26 -0.42 1.13 1.63 -1.47 -2.82 116.57 114.49 3ise h LYS 96 Ca 0.08 0.02 -0.04 0.00 -0.85 0.00 0.00 60.65 59.86 3ise h LYS 96 Cb 0.16 0.06 -0.02 0.00 -0.60 0.00 0.00 32.23 31.83 3ise h LYS 96 CO -0.01 0.12 0.09 0.00 -3.45 0.00 0.00 179.45 176.19 3ise h ALA 97 N -0.12 1.37 -0.47 5.00 0.00 -0.71 -1.19 119.26 123.14 3ise h ALA 97 Ca -0.03 -0.17 0.08 0.00 0.00 0.00 0.00 54.91 54.79 3ise h ALA 97 Cb 0.50 -0.18 -0.07 0.00 0.00 0.00 0.00 17.79 18.05 3ise h ALA 97 CO 0.05 0.45 0.07 1.15 0.00 0.00 0.00 179.25 180.96 3ise h THR 98 N 0.61 0.70 -0.07 0.00 2.02 -0.86 -0.45 112.91 114.86 3ise h THR 98 Ca 0.14 -0.07 0.01 0.00 0.77 0.00 0.00 66.41 67.26 3ise h THR 98 Cb 0.25 0.50 -0.01 0.00 -1.74 0.00 0.00 68.15 67.15 3ise h THR 98 CO -0.00 0.03 0.00 0.50 0.37 0.00 0.00 175.52 176.43 3ise h LYS 99 N 0.19 0.03 -0.57 6.66 1.63 -0.96 -2.48 116.57 121.07 3ise h LYS 99 Ca 0.24 -0.00 -0.08 0.00 -0.85 0.00 0.00 60.65 59.95 3ise h LYS 99 Cb 0.33 -0.01 -0.02 0.00 -0.60 0.00 0.00 32.23 31.93 3ise h LYS 99 CO -0.34 0.02 0.03 -0.44 -3.45 0.00 0.00 179.45 175.27 3ise h ASP 100 N 0.03 0.95 -0.49 4.20 3.32 -1.31 -2.66 116.42 120.45 3ise h ASP 100 Ca 0.03 -0.29 0.07 0.00 0.02 0.00 0.00 57.03 56.86 3ise h ASP 100 Cb 0.03 -0.25 -0.06 0.00 0.22 0.00 0.00 39.33 39.27 3ise h ASP 100 CO -0.05 1.01 0.16 -0.07 -1.72 0.00 0.00 179.24 178.56 3ise h LEU 101 N 0.87 0.14 -0.73 1.55 4.07 -1.07 -0.57 115.31 119.57 3ise h LEU 101 Ca 0.16 0.07 0.00 0.00 0.08 0.00 0.00 57.88 58.19 3ise h LEU 101 Cb 0.50 0.06 -0.04 0.00 1.08 0.00 0.00 40.66 42.26 3ise h LEU 101 CO 0.02 0.11 0.47 0.03 -1.08 0.00 0.00 178.44 177.99 3ise h ARG 102 N 0.32 0.98 -0.37 1.13 3.08 -1.35 -1.13 114.38 117.05 3ise h ARG 102 Ca 0.24 -0.07 -0.05 0.00 0.07 0.00 0.00 59.98 60.17 3ise h ARG 102 Cb 0.27 -0.21 -0.01 0.00 0.08 0.00 0.00 29.97 30.09 3ise h ARG 102 CO -0.26 0.67 0.03 0.93 -1.07 0.00 0.00 179.97 180.27 3ise h GLU 103 N 1.00 0.63 -0.30 0.04 5.08 -1.09 -2.04 114.58 117.89 3ise h GLU 103 Ca 0.27 -0.18 0.04 0.00 -1.00 0.00 0.00 59.36 58.49 3ise h GLU 103 Cb -0.08 -0.07 -0.04 0.00 0.50 0.00 0.00 28.75 29.06 3ise h GLU 103 CO -0.05 0.71 0.06 0.00 -1.00 0.00 0.00 179.01 178.73 3ise h ALA 104 N 0.89 0.32 -0.45 3.43 0.00 -0.94 -1.65 119.26 120.85 3ise h ALA 104 Ca 0.11 0.06 -0.01 0.00 0.00 0.00 0.00 54.91 55.07 3ise h ALA 104 Cb 0.41 0.07 -0.02 0.00 0.00 0.00 0.00 17.79 18.25 3ise h ALA 104 CO 0.01 -0.35 0.26 0.82 0.00 0.00 0.00 179.25 179.99 3ise h ILE 105 N 0.17 1.16 -0.65 0.00 2.04 -1.06 0.16 117.51 119.33 3ise h ILE 105 Ca 0.14 -0.38 0.12 0.00 1.00 0.00 0.00 64.86 65.74 3ise h ILE 105 Cb 0.15 0.59 -0.12 0.00 -0.74 0.00 0.00 36.82 36.69 3ise h ILE 105 CO -0.19 0.16 -0.24 0.58 0.00 0.00 0.00 178.15 178.47 3ise h VAL 106 N 0.60 0.25 -0.63 1.67 2.07 -1.18 -1.16 116.25 117.87 3ise h VAL 106 Ca 0.16 0.00 -0.08 0.00 0.82 0.00 0.00 66.70 67.60 3ise h VAL 106 Cb 0.03 0.25 -0.02 0.00 -1.52 0.00 0.00 31.29 30.03 3ise h VAL 106 CO -0.03 0.00 0.07 -0.74 0.02 0.00 0.00 177.57 176.89 3ise h HIS 107 N -0.07 1.13 -0.72 1.57 -0.00 0.19 -1.94 115.15 115.31 3ise h HIS 107 Ca 0.29 -0.17 -0.03 0.00 -0.00 0.00 0.00 60.37 60.46 3ise h HIS 107 Cb 0.52 -0.31 -0.03 0.00 -0.00 0.00 0.00 27.41 27.60 3ise h HIS 107 CO -0.59 0.96 0.32 0.00 -0.00 0.00 0.00 177.93 178.62 3ise h GLU 109 N 1.03 0.13 0.01 0.00 4.57 -0.52 0.97 114.58 120.77 3ise h GLU 109 Ca 0.25 -0.07 -0.20 0.00 -1.18 0.00 0.00 59.36 58.15 3ise h GLU 109 Cb 0.15 0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 28.73 3ise h GLU 109 CO -0.03 0.58 -0.91 0.37 -1.18 0.00 0.00 179.01 177.85 3ise h GLN 110 N 0.11 0.16 -0.54 1.92 4.15 -0.84 -3.13 115.11 116.94 3ise h GLN 110 Ca 0.00 -0.19 -0.14 0.00 0.77 0.00 0.00 58.65 59.09 3ise h GLN 110 Cb 0.88 0.06 -0.08 0.00 0.21 0.00 0.00 27.48 28.55 3ise h GLN 110 CO 0.07 0.96 0.13 1.33 -1.93 0.00 0.00 178.83 179.39 3ise n VAL 111 N -3.61 2.70 -3.42 2.39 0.24 -0.83 -4.96 118.33 110.83 3ise n VAL 111 Ca -0.03 -1.88 -0.25 0.00 -2.04 0.00 0.00 64.34 60.14 3ise n VAL 111 Cb 0.83 -0.32 0.03 0.00 -1.47 0.00 0.00 33.84 32.91 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 -0.38 -2.10 -3.33 6.34 8.25 -0.92 -4.93 115.22 118.15 3ise n HIS 112 Ca 0.34 0.66 -0.44 0.00 -0.26 0.00 0.00 57.72 58.01 3ise n HIS 112 Cb 1.19 -3.94 -0.00 0.00 1.12 0.00 0.00 29.99 28.36 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 -2.58 5.52 0.15 0.41 -0.08 0.29 -4.84 116.55 115.42 3ise n ASP 113 Ca -0.03 -3.07 0.04 0.00 -1.51 0.00 0.00 54.79 50.22 3ise n ASP 113 Cb 0.56 -1.36 0.11 0.00 2.34 0.00 0.00 41.12 42.78 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 6.53 0.00 -0.09 -0.67 0.05 -1.92 -2.00 116.97 118.87 3ise h TYR 114 Ca 0.18 0.00 -0.12 0.00 0.05 0.00 0.00 58.73 58.84 3ise h TYR 114 Cb 0.85 0.00 0.01 0.00 1.01 0.00 0.00 36.73 38.60 3ise h TYR 114 CO 0.76 0.45 -0.42 0.28 -1.05 0.00 0.00 178.16 178.19 3ise h VAL 115 N 0.00 1.39 -0.55 -2.88 2.07 -1.97 -1.34 116.25 112.98 3ise h VAL 115 Ca -0.00 -1.77 -0.01 0.00 0.82 0.00 0.00 66.70 65.74 3ise h VAL 115 Cb 1.26 2.23 -0.03 0.00 -1.52 0.00 0.00 31.29 33.23 3ise h VAL 115 CO 0.06 0.52 0.30 0.28 0.02 0.00 0.00 177.57 178.75 3ise h SER 116 N 0.01 0.66 -0.25 0.57 0.02 -1.97 -2.13 113.55 110.47 3ise h SER 116 Ca -0.03 -0.04 -0.01 0.00 -0.84 0.00 0.00 61.79 60.87 3ise h SER 116 Cb 1.06 -0.17 -0.01 0.00 0.14 0.00 0.00 62.40 63.42 3ise h SER 116 CO 0.09 0.54 0.10 -0.09 -1.14 0.00 0.00 176.83 176.32 3ise h ARG 117 N 0.76 0.37 -0.86 3.45 2.43 -1.21 -2.17 114.38 117.14 3ise h ARG 117 Ca 0.20 -0.07 0.07 0.00 -0.81 0.00 0.00 59.98 59.37 3ise h ARG 117 Cb 0.02 -0.06 -0.07 0.00 -0.42 0.00 0.00 29.97 29.44 3ise h ARG 117 CO -0.03 0.41 0.52 0.22 -1.51 0.00 0.00 179.97 179.58 3ise h ASP 118 N 0.25 0.80 -0.12 -3.80 3.58 -0.86 0.12 116.42 116.40 3ise h ASP 118 Ca 0.08 0.03 -0.02 0.00 0.42 0.00 0.00 57.03 57.54 3ise h ASP 118 Cb 0.18 -0.14 -0.00 0.00 1.72 0.00 0.00 39.33 41.08 3ise h ASP 118 CO -0.01 0.50 0.01 0.25 -2.88 0.00 0.00 179.24 177.11 3ise h LEU 119 N 0.93 0.20 -0.98 2.28 6.46 -1.26 -1.77 115.31 121.16 3ise h LEU 119 Ca 0.39 -0.28 -0.01 0.00 -0.12 0.00 0.00 57.88 57.86 3ise h LEU 119 Cb 0.24 -0.05 -0.04 0.00 -0.73 0.00 0.00 40.66 40.07 3ise h LEU 119 CO -0.20 0.42 0.54 -0.07 -0.62 0.00 0.00 178.44 178.51 3ise h LEU 120 N -0.04 1.10 -0.66 2.25 3.38 -1.04 -1.18 115.31 119.13 3ise h LEU 120 Ca 0.04 -0.07 -0.04 0.00 0.09 0.00 0.00 57.88 57.90 3ise h LEU 120 Cb 0.31 -0.28 -0.03 0.00 0.09 0.00 0.00 40.66 40.75 3ise h LEU 120 CO 0.00 0.86 0.27 0.50 0.09 0.00 0.00 178.44 180.16 3ise h LYS 121 N 1.26 0.98 -0.09 1.13 1.63 -0.49 0.76 116.57 121.75 3ise h LYS 121 Ca 0.32 -0.17 -0.00 0.00 -0.85 0.00 0.00 60.65 59.95 3ise h LYS 121 Cb -0.03 -0.16 -0.00 0.00 -0.60 0.00 0.00 32.23 31.43 3ise h LYS 121 CO -0.06 0.81 0.04 -0.44 -3.45 0.00 0.00 179.45 176.36 3ise h ASP 122 N 0.92 0.11 -0.79 4.20 3.32 -0.77 -1.78 116.42 121.63 3ise h ASP 122 Ca 0.22 -0.11 0.07 0.00 0.02 0.00 0.00 57.03 57.22 3ise h ASP 122 Cb 0.20 -0.03 -0.06 0.00 0.22 0.00 0.00 39.33 39.66 3ise h ASP 122 CO -0.02 0.19 0.47 0.40 -1.72 0.00 0.00 179.24 178.56 3ise h ILE 123 N 0.02 1.00 -0.61 0.35 2.04 -1.02 -2.46 117.51 116.83 3ise h ILE 123 Ca 0.03 -0.29 -0.03 0.00 1.00 0.00 0.00 64.86 65.57 3ise h ILE 123 Cb 0.11 0.08 -0.03 0.00 -0.74 0.00 0.00 36.82 36.24 3ise h ILE 123 CO -0.00 0.15 0.24 0.25 0.00 0.00 0.00 178.15 178.79 3ise h LEU 124 N 0.84 0.81 -1.58 1.44 5.85 -0.62 -1.34 115.31 120.71 3ise h LEU 124 Ca 0.35 -0.11 -0.02 0.00 0.84 0.00 0.00 57.88 58.95 3ise h LEU 124 Cb 0.20 -0.21 -0.01 0.00 0.37 0.00 0.00 40.66 41.01 3ise h LEU 124 CO -0.19 0.73 0.09 -0.08 -0.34 0.00 0.00 178.44 178.65 3ise h GLU 125 N 0.87 0.37 0.21 1.25 4.81 -0.86 -1.22 114.58 120.00 3ise h GLU 125 Ca 0.21 -0.04 -0.31 0.00 -0.13 0.00 0.00 59.36 59.09 3ise h GLU 125 Cb 0.17 -0.07 0.03 0.00 0.63 0.00 0.00 28.75 29.51 3ise h GLU 125 CO -0.02 0.32 -1.40 1.03 -0.73 0.00 0.00 179.01 178.21 3ise h SER 126 N 0.37 0.69 -0.22 1.04 0.87 -1.13 -2.47 113.55 112.71 3ise h SER 126 Ca 0.09 -0.93 -0.04 0.00 -1.23 0.00 0.00 61.79 59.68 3ise h SER 126 Cb 0.10 -0.23 -0.02 0.00 -0.44 0.00 0.00 62.40 61.82 3ise h SER 126 CO -0.01 1.66 0.01 -0.33 -0.53 0.00 0.00 176.83 177.64 3ise h GLU 127 N -0.00 0.48 -0.56 2.24 4.39 -1.13 -0.92 114.58 119.08 3ise h GLU 127 Ca -0.26 -0.09 -0.09 0.00 0.34 0.00 0.00 59.36 59.26 3ise h GLU 127 Cb 2.02 -0.08 -0.02 0.00 -0.10 0.00 0.00 28.75 30.57 3ise h GLU 127 CO 0.21 0.50 -0.01 0.93 -1.16 0.00 0.00 179.01 179.49 3ise h GLU 128 N 0.47 0.98 -0.73 2.33 5.08 -1.20 -0.23 114.58 121.28 3ise h GLU 128 Ca 0.10 -0.30 0.02 0.00 -1.00 0.00 0.00 59.36 58.18 3ise h GLU 128 Cb 0.29 -0.09 -0.04 0.00 0.50 0.00 0.00 28.75 29.40 3ise h GLU 128 CO 0.01 0.97 0.48 0.93 -1.00 0.00 0.00 179.01 180.40 3ise h GLU 129 N 0.90 0.93 -0.45 2.33 5.08 -0.93 -1.24 114.58 121.18 3ise h GLU 129 Ca 0.16 -0.06 -0.13 0.00 -1.00 0.00 0.00 59.36 58.34 3ise h GLU 129 Cb 0.54 -0.21 -0.01 0.00 0.50 0.00 0.00 28.75 29.57 3ise h GLU 129 CO 0.03 0.61 -0.21 1.25 -1.00 0.00 0.00 179.01 179.69 3ise h HIS 130 N 0.95 1.09 -0.37 4.33 2.76 -0.26 -1.50 115.15 122.15 3ise h HIS 130 Ca 0.28 -0.27 0.00 0.00 -2.20 0.00 0.00 60.37 58.18 3ise h HIS 130 Cb -0.06 -0.25 -0.02 0.00 1.55 0.00 0.00 27.41 28.63 3ise h HIS 130 CO -0.00 1.08 0.24 0.82 -1.30 0.00 0.00 177.93 178.76 3ise h ILE 131 N 0.78 1.11 -0.51 6.26 2.04 -0.80 -1.48 117.51 124.91 3ise h ILE 131 Ca 0.10 -0.22 0.07 0.00 1.00 0.00 0.00 64.86 65.81 3ise h ILE 131 Cb 0.79 0.59 -0.06 0.00 -0.74 0.00 0.00 36.82 37.40 3ise h ILE 131 CO 0.06 0.11 0.19 -0.78 0.00 0.00 0.00 178.15 177.73 3ise h ASP 132 N 0.50 0.20 -0.43 1.72 3.58 -0.95 -0.28 116.42 120.75 3ise h ASP 132 Ca 0.13 0.06 0.03 0.00 0.42 0.00 0.00 57.03 57.68 3ise h ASP 132 Cb -0.03 0.04 -0.03 0.00 1.72 0.00 0.00 39.33 41.03 3ise h ASP 132 CO -0.03 0.14 0.23 0.22 -2.88 0.00 0.00 179.24 176.92 3ise h TYR 133 N 0.37 0.42 0.34 0.28 3.20 -1.02 -1.77 116.97 118.78 3ise h TYR 133 Ca 0.25 0.02 -0.02 0.00 3.14 0.00 0.00 58.73 62.12 3ise h TYR 133 Cb 0.26 -0.12 0.00 0.00 1.54 0.00 0.00 36.73 38.41 3ise h TYR 133 CO -0.16 0.22 -0.16 -0.07 -1.64 0.00 0.00 178.16 176.35 3ise h LEU 134 N 0.45 -0.39 -0.46 2.82 4.07 -0.24 0.21 115.31 121.78 3ise h LEU 134 Ca 0.18 -0.02 0.04 0.00 0.08 0.00 0.00 57.88 58.16 3ise h LEU 134 Cb 0.07 0.10 -0.04 0.00 1.08 0.00 0.00 40.66 41.88 3ise h LEU 134 CO -0.12 -0.24 0.24 -0.33 -1.08 0.00 0.00 178.44 176.91 3ise h GLU 135 N -0.51 0.46 -0.72 1.13 5.08 -1.11 -0.13 114.58 118.77 3ise h GLU 135 Ca -0.05 -0.03 0.03 0.00 -1.00 0.00 0.00 59.36 58.32 3ise h GLU 135 Cb 0.38 -0.10 -0.04 0.00 0.50 0.00 0.00 28.75 29.49 3ise h GLU 135 CO 0.08 0.30 0.45 1.15 -1.00 0.00 0.00 179.01 180.00 3ise h THR 136 N 0.47 1.10 0.30 1.13 2.02 -1.15 0.34 112.91 117.12 3ise h THR 136 Ca 0.20 -0.30 -0.01 0.00 0.77 0.00 0.00 66.41 67.06 3ise h THR 136 Cb 0.09 0.13 -0.00 0.00 -1.74 0.00 0.00 68.15 66.64 3ise h THR 136 CO -0.13 0.16 -0.17 1.56 0.37 0.00 0.00 175.52 177.31 3ise h GLN 137 N 0.89 -0.42 -0.82 6.66 1.08 -0.12 -0.03 115.11 122.35 3ise h GLN 137 Ca 0.29 0.03 0.06 0.00 -1.45 0.00 0.00 58.65 57.58 3ise h GLN 137 Cb 0.02 0.10 -0.06 0.00 -0.05 0.00 0.00 27.48 27.48 3ise h GLN 137 CO -0.11 -0.28 0.49 -0.07 -0.95 0.00 0.00 178.83 177.91 3ise h LEU 138 N -0.44 0.76 -0.74 1.46 4.07 -0.34 -2.23 115.31 117.86 3ise h LEU 138 Ca -0.03 0.02 -0.03 0.00 0.08 0.00 0.00 57.88 57.92 3ise h LEU 138 Cb 0.35 -0.13 -0.03 0.00 1.08 0.00 0.00 40.66 41.92 3ise h LEU 138 CO 0.05 0.48 0.35 1.23 -1.08 0.00 0.00 178.44 179.47 3ise h GLY 139 N 0.89 1.14 2.00 0.83 0.00 0.26 -2.50 103.07 105.69 3ise h GLY 139 Ca 0.36 -0.57 -0.09 0.00 0.00 0.00 0.00 47.33 47.03 3ise h GLY 139 CO -0.18 0.54 -0.42 1.41 0.00 0.00 0.00 176.54 177.89 3ise h LEU 140 N 1.04 0.00 -0.43 3.11 3.38 -0.45 -0.18 115.31 121.78 3ise h LEU 140 Ca 0.25 0.00 -0.03 0.00 0.09 0.00 0.00 57.88 58.19 3ise h LEU 140 Cb 0.13 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 40.86 3ise h LEU 140 CO -0.03 0.42 0.16 0.40 0.09 0.00 0.00 178.44 179.48 3ise h ILE 141 N 0.00 1.21 -0.17 1.22 2.04 -1.00 0.29 117.51 121.09 3ise h ILE 141 Ca -0.00 -0.67 0.01 0.00 1.00 0.00 0.00 64.86 65.20 3ise h ILE 141 Cb 0.75 0.84 -0.01 0.00 -0.74 0.00 0.00 36.82 37.65 3ise h ILE 141 CO 0.05 0.24 0.08 1.56 0.00 0.00 0.00 178.15 180.09 3ise h GLN 142 N 0.55 0.18 -0.23 2.37 1.08 -1.06 0.13 115.11 118.13 3ise h GLN 142 Ca 0.14 -0.01 -0.11 0.00 -1.45 0.00 0.00 58.65 57.23 3ise h GLN 142 Cb 0.22 -0.04 -0.01 0.00 -0.05 0.00 0.00 27.48 27.60 3ise h GLN 142 CO -0.01 0.12 -0.31 0.87 -0.95 0.00 0.00 178.83 178.55 3ise h LYS 143 N 0.18 0.48 0.00 1.46 1.57 -0.79 -3.33 116.57 116.14 3ise h LYS 143 Ca 0.07 -0.20 0.00 0.00 -1.87 0.00 0.00 60.65 58.65 3ise h LYS 143 Cb 0.01 -0.02 0.00 0.00 0.08 0.00 0.00 32.23 32.31 3ise h LYS 143 CO -0.05 0.73 -0.37 1.33 -0.57 0.00 0.00 179.45 180.53 3ise n VAL 144 N -4.09 0.00 0.00 0.50 0.24 0.99 -5.08 118.33 110.89 3ise n VAL 144 Ca -0.01 -0.33 0.00 0.00 -2.04 0.00 0.00 64.34 61.96 3ise n VAL 144 Cb 0.44 0.98 0.00 0.00 -1.47 0.00 0.00 33.84 33.79 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 1.20 -0.34 0.06 7.63 0.00 0.46 -4.49 105.19 109.71 3ise n GLY 145 Ca 0.01 -1.55 -0.13 0.00 0.00 0.00 0.00 46.02 44.36 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 -0.02 -0.59 0.99 5.85 -1.92 -1.30 115.31 118.32 3ise h LEU 146 Ca 0.00 -0.20 0.05 0.00 0.84 0.00 0.00 57.88 58.57 3ise h LEU 146 Cb 0.00 0.01 -0.05 0.00 0.37 0.00 0.00 40.66 40.98 3ise h LEU 146 CO 0.00 0.19 0.31 -0.33 -0.34 0.00 0.00 178.44 178.27 3ise h GLU 147 N -0.23 0.56 0.50 1.25 5.08 -1.95 -0.46 114.58 119.33 3ise h GLU 147 Ca -0.00 -0.03 -0.02 0.00 -1.00 0.00 0.00 59.36 58.30 3ise h GLU 147 Cb 0.22 -0.13 0.00 0.00 0.50 0.00 0.00 28.75 29.35 3ise h GLU 147 CO 0.00 0.37 -0.26 -0.91 -1.00 0.00 0.00 179.01 177.22 3ise h ASN 148 N 0.58 -0.63 -0.99 1.42 4.21 -1.78 -0.52 115.58 117.87 3ise h ASN 148 Ca 0.26 0.03 0.24 0.00 1.21 0.00 0.00 56.30 58.04 3ise h ASN 148 Cb 0.18 0.17 -0.08 0.00 -1.12 0.00 0.00 38.32 37.46 3ise h ASN 148 CO -0.18 -0.43 0.65 0.22 -1.29 0.00 0.00 177.43 176.39 3ise h TYR 149 N -0.70 0.63 0.20 1.19 3.20 -0.79 -1.42 116.97 119.27 3ise h TYR 149 Ca -0.07 0.02 -0.27 0.00 3.14 0.00 0.00 58.73 61.56 3ise h TYR 149 Cb 0.55 -0.19 0.03 0.00 1.54 0.00 0.00 36.73 38.66 3ise h TYR 149 CO -0.06 0.10 -1.17 -0.07 -1.64 0.00 0.00 178.16 175.33 3ise h LEU 150 N 0.42 0.69 -0.87 2.82 3.38 -0.86 -3.07 115.31 117.81 3ise h LEU 150 Ca 0.55 -0.93 0.21 0.00 0.09 0.00 0.00 57.88 57.80 3ise h LEU 150 Cb 1.36 -0.22 -0.12 0.00 0.09 0.00 0.00 40.66 41.76 3ise h LEU 150 CO -0.25 1.57 0.34 -0.61 0.09 0.00 0.00 178.44 179.58 3ise h GLN 151 N -0.08 0.35 0.00 1.13 4.15 -0.34 -1.04 115.11 119.28 3ise h GLN 151 Ca -0.20 -0.02 0.00 0.00 0.77 0.00 0.00 58.65 59.20 3ise h GLN 151 Cb 1.92 -0.08 0.00 0.00 0.21 0.00 0.00 27.48 29.54 3ise h GLN 151 CO 0.22 0.23 0.00 0.43 -1.93 0.00 0.00 178.83 177.78 3ise n SER 152 N -5.08 0.47 -0.89 -0.69 7.64 -0.61 -2.17 113.62 112.28 3ise n SER 152 Ca 0.21 0.60 0.08 0.00 1.01 0.00 0.00 58.87 60.76 3ise n SER 152 Cb 0.63 -0.70 0.25 0.00 -1.01 0.00 0.00 64.21 63.38 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 -2.00 0.93 0.05 1.43 8.25 -0.41 -4.57 115.22 118.91 3ise n HIS 153 Ca 0.03 -0.93 -0.11 0.00 -0.26 0.00 0.00 57.72 56.46 3ise n HIS 153 Cb 0.25 -0.32 -0.08 0.00 1.12 0.00 0.00 29.99 30.96 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 1.70 -0.20 -6.21 -0.41 2.07 -1.26 -1.52 114.93 109.11 3ise h MET 154 Ca 0.02 0.01 -0.48 0.00 -2.07 0.00 0.00 59.70 57.18 3ise h MET 154 Cb 1.45 0.04 -0.03 0.00 -1.87 0.00 0.00 31.60 31.20 3ise h MET 154 CO 0.23 0.24 -0.46 -1.01 1.07 0.00 0.00 176.91 176.98 3ise s HIS 155 N -3.42 3.15 -2.72 -0.22 3.76 -1.26 -2.23 115.29 112.36 3ise s HIS 155 Ca -0.13 -0.14 0.22 0.00 -0.15 0.00 0.00 55.06 54.86 3ise s HIS 155 Cb 0.00 -1.60 0.17 0.00 1.11 0.00 0.00 32.58 32.26 3ise s HIS 155 CO 0.48 0.36 1.19 0.39 -0.85 0.00 0.00 174.74 176.31