#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 2.86 -0.05 1.61 2.03 -1.26 -4.91 116.55 116.83 3ise n ASP 4 Ca 0.00 1.08 0.00 0.00 0.52 0.00 0.00 54.79 56.40 3ise n ASP 4 Cb 0.00 -1.38 0.30 0.00 -0.72 0.00 0.00 41.12 39.32 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 5.91 0.64 0.05 -0.67 3.64 -2.00 -2.62 116.57 121.53 3ise h LYS 5 Ca -0.46 -0.10 -0.23 0.00 -1.27 0.00 0.00 60.65 58.60 3ise h LYS 5 Cb 1.27 -0.12 -0.02 0.00 -0.41 0.00 0.00 32.23 32.96 3ise h LYS 5 CO 0.87 0.55 -1.08 0.87 -2.27 0.00 0.00 179.45 178.40 3ise h LYS 6 N 0.64 0.11 -0.46 1.90 6.56 -1.99 -2.34 116.57 120.99 3ise h LYS 6 Ca 0.15 -0.18 0.07 0.00 -1.06 0.00 0.00 60.65 59.63 3ise h LYS 6 Cb 0.17 0.07 -0.06 0.00 -0.57 0.00 0.00 32.23 31.83 3ise h LYS 6 CO -0.01 1.08 0.12 0.28 -2.06 0.00 0.00 179.45 178.85 3ise h VAL 7 N 0.03 0.78 -0.71 0.50 2.07 -1.87 0.28 116.25 117.34 3ise h VAL 7 Ca -0.06 -0.09 -0.05 0.00 0.82 0.00 0.00 66.70 67.32 3ise h VAL 7 Cb 1.82 0.49 -0.03 0.00 -1.52 0.00 0.00 31.29 32.06 3ise h VAL 7 CO 0.16 0.05 0.24 0.40 0.02 0.00 0.00 177.57 178.43 3ise h ILE 8 N 0.26 1.25 -0.84 4.57 2.04 -1.40 0.22 117.51 123.61 3ise h ILE 8 Ca 0.23 -0.85 0.04 0.00 1.00 0.00 0.00 64.86 65.27 3ise h ILE 8 Cb 0.27 0.45 -0.05 0.00 -0.74 0.00 0.00 36.82 36.75 3ise h ILE 8 CO -0.27 0.34 0.53 1.56 0.00 0.00 0.00 178.15 180.30 3ise h GLN 9 N 1.05 1.00 0.30 2.37 4.20 -0.90 -0.70 115.11 122.42 3ise h GLN 9 Ca 0.23 -0.06 -0.01 0.00 0.06 0.00 0.00 58.65 58.87 3ise h GLN 9 Cb 0.27 -0.22 0.00 0.00 0.30 0.00 0.00 27.48 27.83 3ise h GLN 9 CO -0.01 0.66 -0.14 0.45 -0.67 0.00 0.00 178.83 179.11 3ise h HIS 10 N 1.02 -0.37 -0.60 2.96 3.86 0.12 -1.55 115.15 120.60 3ise h HIS 10 Ca 0.34 -0.01 0.12 0.00 -1.16 0.00 0.00 60.37 59.66 3ise h HIS 10 Cb 0.04 0.12 -0.11 0.00 1.06 0.00 0.00 27.41 28.53 3ise h HIS 10 CO -0.03 -0.08 -0.04 -0.07 0.86 0.00 0.00 177.93 178.57 3ise h LEU 11 N -0.65 -0.35 -1.94 2.43 3.38 -0.63 -0.25 115.31 117.29 3ise h LEU 11 Ca -0.04 0.16 -0.02 0.00 0.09 0.00 0.00 57.88 58.07 3ise h LEU 11 Cb 0.46 0.30 -0.00 0.00 0.09 0.00 0.00 40.66 41.50 3ise h LEU 11 CO 0.07 -0.14 -0.08 0.78 0.09 0.00 0.00 178.44 179.16 3ise h ASN 12 N 0.08 0.00 -0.05 -0.43 2.35 -1.08 -0.30 115.58 116.15 3ise h ASN 12 Ca 0.31 0.00 -0.11 0.00 -0.55 0.00 0.00 56.30 55.94 3ise h ASN 12 Cb 0.49 0.00 0.01 0.00 0.05 0.00 0.00 38.32 38.87 3ise h ASN 12 CO -0.54 0.08 -0.41 0.50 -1.65 0.00 0.00 177.43 175.40 3ise h LYS 13 N 0.00 0.36 0.24 0.81 3.64 -0.25 -2.21 116.57 119.16 3ise h LYS 13 Ca -0.00 -0.33 -0.01 0.00 -1.27 0.00 0.00 60.65 59.04 3ise h LYS 13 Cb 0.35 0.08 0.00 0.00 -0.41 0.00 0.00 32.23 32.25 3ise h LYS 13 CO 0.01 0.99 -0.12 0.82 -2.27 0.00 0.00 179.45 178.88 3ise h ILE 14 N -0.14 0.79 -0.91 2.00 1.08 -0.79 -2.18 117.51 117.36 3ise h ILE 14 Ca -0.04 -0.16 0.17 0.00 -0.39 0.00 0.00 64.86 64.44 3ise h ILE 14 Cb 1.09 0.89 -0.16 0.00 -3.07 0.00 0.00 36.82 35.57 3ise h ILE 14 CO 0.08 0.04 -0.29 0.25 -0.69 0.00 0.00 178.15 177.54 3ise h LEU 15 N -0.40 -1.06 -1.36 1.44 5.85 -1.16 0.27 115.31 118.88 3ise h LEU 15 Ca -0.03 0.28 -0.03 0.00 0.84 0.00 0.00 57.88 58.93 3ise h LEU 15 Cb 0.31 0.63 -0.02 0.00 0.37 0.00 0.00 40.66 41.95 3ise h LEU 15 CO 0.05 -0.30 0.06 1.23 -0.34 0.00 0.00 178.44 179.14 3ise h GLY 16 N -0.02 0.52 0.98 3.75 0.00 -0.93 0.44 103.07 107.82 3ise h GLY 16 Ca 0.39 -0.27 -0.02 0.00 0.00 0.00 0.00 47.33 47.43 3ise h GLY 16 CO -0.93 0.26 0.26 3.43 0.00 0.00 0.00 176.54 179.55 3ise h ASN 17 N 0.47 0.72 -0.47 0.19 2.35 0.03 -2.69 115.58 116.18 3ise h ASN 17 Ca 0.11 -0.14 -0.11 0.00 -0.55 0.00 0.00 56.30 55.62 3ise h ASN 17 Cb 0.22 -0.19 -0.02 0.00 0.05 0.00 0.00 38.32 38.39 3ise h ASN 17 CO -0.00 0.66 -0.10 -0.33 -1.65 0.00 0.00 177.43 176.01 3ise h GLU 18 N 0.74 0.94 -0.94 0.81 4.39 0.64 -1.16 114.58 120.00 3ise h GLU 18 Ca 0.19 -0.33 0.05 0.00 0.34 0.00 0.00 59.36 59.61 3ise h GLU 18 Cb 0.13 -0.07 -0.06 0.00 -0.10 0.00 0.00 28.75 28.65 3ise h GLU 18 CO -0.02 0.99 0.60 -0.07 -1.16 0.00 0.00 179.01 179.35 3ise h LEU 19 N 0.84 0.97 0.30 1.33 3.38 -0.91 0.26 115.31 121.50 3ise h LEU 19 Ca 0.14 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 58.10 3ise h LEU 19 Cb 0.64 -0.20 0.00 0.00 0.09 0.00 0.00 40.66 41.19 3ise h LEU 19 CO 0.04 0.64 -0.15 0.40 0.09 0.00 0.00 178.44 179.46 3ise h ILE 20 N 1.12 0.73 -0.57 1.22 2.04 -1.12 -2.92 117.51 118.01 3ise h ILE 20 Ca 0.39 -0.25 0.10 0.00 1.00 0.00 0.00 64.86 66.10 3ise h ILE 20 Cb 0.11 0.87 -0.08 0.00 -0.74 0.00 0.00 36.82 36.98 3ise h ILE 20 CO -0.15 0.05 0.14 0.00 0.00 0.00 0.00 178.15 178.19 3ise h ALA 21 N 0.11 0.68 -0.35 1.87 0.00 -0.32 -0.63 119.26 120.61 3ise h ALA 21 Ca -0.04 0.11 0.08 0.00 0.00 0.00 0.00 54.91 55.06 3ise h ALA 21 Cb 0.40 0.14 -0.08 0.00 0.00 0.00 0.00 17.79 18.25 3ise h ALA 21 CO 0.07 -0.28 -0.17 0.82 0.00 0.00 0.00 179.25 179.69 3ise h ILE 22 N 0.28 0.49 -0.12 0.00 2.04 -0.50 -0.29 117.51 119.42 3ise h ILE 22 Ca 0.29 0.00 -0.18 0.00 1.00 0.00 0.00 64.86 65.98 3ise h ILE 22 Cb 0.40 0.49 -0.00 0.00 -0.74 0.00 0.00 36.82 36.97 3ise h ILE 22 CO -0.36 0.00 -0.66 0.78 0.00 0.00 0.00 178.15 177.91 3ise h ASN 23 N -0.11 0.54 0.10 1.72 4.21 -1.04 -1.76 115.58 119.24 3ise h ASN 23 Ca 0.18 -0.33 -0.00 0.00 1.21 0.00 0.00 56.30 57.36 3ise h ASN 23 Cb 0.38 -0.16 0.00 0.00 -1.12 0.00 0.00 38.32 37.42 3ise h ASN 23 CO -0.42 1.05 -0.05 -0.61 -1.29 0.00 0.00 177.43 176.11 3ise h GLN 24 N 0.33 -0.12 -0.95 0.81 4.15 -0.96 -2.25 115.11 116.13 3ise h GLN 24 Ca -0.02 0.01 0.01 0.00 0.77 0.00 0.00 58.65 59.43 3ise h GLN 24 Cb 1.23 0.03 -0.05 0.00 0.21 0.00 0.00 27.48 28.90 3ise h GLN 24 CO 0.12 0.34 0.63 1.88 -1.93 0.00 0.00 178.83 179.87 3ise h TYR 25 N -0.66 1.19 -0.39 3.99 0.05 -1.12 -0.17 116.97 119.87 3ise h TYR 25 Ca -0.01 0.03 -0.02 0.00 0.05 0.00 0.00 58.73 58.78 3ise h TYR 25 Cb 0.52 -0.40 -0.02 0.00 1.01 0.00 0.00 36.73 37.85 3ise h TYR 25 CO 0.09 0.74 0.17 0.35 -1.05 0.00 0.00 178.16 178.45 3ise h PHE 26 N 1.27 0.57 -0.18 4.88 3.04 -1.26 0.06 116.94 125.32 3ise h PHE 26 Ca 0.35 -0.04 -0.03 0.00 3.98 0.00 0.00 57.97 62.23 3ise h PHE 26 Cb -0.12 -0.17 -0.01 0.00 2.56 0.00 0.00 35.95 38.21 3ise h PHE 26 CO -0.00 0.50 -0.02 1.25 -2.02 0.00 0.00 178.31 178.02 3ise h LEU 27 N 0.48 0.33 -1.04 0.59 5.85 -1.06 -2.25 115.31 118.22 3ise h LEU 27 Ca 0.13 -0.34 0.13 0.00 0.84 0.00 0.00 57.88 58.64 3ise h LEU 27 Cb 0.16 -0.09 -0.08 0.00 0.37 0.00 0.00 40.66 41.01 3ise h LEU 27 CO -0.01 0.59 0.63 0.45 -0.34 0.00 0.00 178.44 179.75 3ise h HIS 28 N 0.07 1.10 -0.38 1.25 3.86 -0.81 0.15 115.15 120.40 3ise h HIS 28 Ca 0.05 0.03 -0.02 0.00 -1.16 0.00 0.00 60.37 59.27 3ise h HIS 28 Cb 0.43 -0.35 -0.02 0.00 1.06 0.00 0.00 27.41 28.54 3ise h HIS 28 CO 0.04 0.42 0.17 1.03 0.86 0.00 0.00 177.93 180.45 3ise h SER 29 N 0.95 0.50 1.59 2.45 0.87 -0.75 -1.25 113.55 117.90 3ise h SER 29 Ca 0.50 -0.14 0.00 0.00 -1.23 0.00 0.00 61.79 60.92 3ise h SER 29 Cb 0.55 -0.13 0.00 0.00 -0.44 0.00 0.00 62.40 62.38 3ise h SER 29 CO -0.27 0.50 0.00 0.03 -0.53 0.00 0.00 176.83 176.57 3ise h ARG 30 N 0.46 0.00 0.04 2.24 -0.00 -0.70 -1.33 114.38 115.10 3ise h ARG 30 Ca 0.13 0.00 -0.00 0.00 -0.50 0.00 0.00 59.98 59.61 3ise h ARG 30 Cb 0.15 0.00 0.00 0.00 0.00 0.00 0.00 29.97 30.12 3ise h ARG 30 CO -0.01 0.00 -0.02 0.52 0.00 0.00 0.00 179.97 180.45 3ise h MET 31 N 0.00 -0.06 -0.85 0.04 2.86 -0.54 -2.43 114.93 113.95 3ise h MET 31 Ca 0.00 0.00 0.11 0.00 -2.06 0.00 0.00 59.70 57.75 3ise h MET 31 Cb 0.79 0.01 -0.08 0.00 0.06 0.00 0.00 31.60 32.39 3ise h MET 31 CO 0.00 0.51 0.48 -1.49 1.06 0.00 0.00 176.91 177.48 3ise h TRP 32 N -0.68 0.87 -0.49 -0.22 6.55 -1.06 -1.00 115.95 119.92 3ise h TRP 32 Ca -0.01 0.03 -0.06 0.00 0.95 0.00 0.00 58.89 59.81 3ise h TRP 32 Cb 0.60 -0.26 -0.02 0.00 -0.86 0.00 0.00 29.16 28.61 3ise h TRP 32 CO 0.13 0.33 0.07 -0.91 -1.05 0.00 0.00 178.44 177.00 3ise h ASN 33 N 0.78 0.73 -0.37 -3.49 -0.26 -1.31 -0.34 115.58 111.33 3ise h ASN 33 Ca 0.42 -0.15 -0.02 0.00 -0.56 0.00 0.00 56.30 55.99 3ise h ASN 33 Cb 0.44 -0.19 -0.02 0.00 -1.06 0.00 0.00 38.32 37.48 3ise h ASN 33 CO -0.27 0.75 0.17 -0.78 -1.06 0.00 0.00 177.43 176.24 3ise h ASP 34 N 0.74 0.53 1.19 5.81 3.58 -0.69 -2.82 116.42 124.76 3ise h ASP 34 Ca 0.16 -0.05 0.00 0.00 0.42 0.00 0.00 57.03 57.55 3ise h ASP 34 Cb 0.35 -0.14 0.00 0.00 1.72 0.00 0.00 39.33 41.27 3ise h ASP 34 CO 0.01 0.48 -0.26 0.79 -2.88 0.00 0.00 179.24 177.38 3ise n TRP 35 N -4.37 0.73 0.00 0.28 8.01 -0.73 -4.92 117.44 116.44 3ise n TRP 35 Ca 0.03 0.21 0.00 0.00 -1.31 0.00 0.00 57.50 56.43 3ise n TRP 35 Cb 0.15 -0.80 0.00 0.00 -2.01 0.00 0.00 31.31 28.65 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 1.33 0.88 2.86 6.99 0.00 -0.89 -5.01 105.19 111.35 3ise n GLY 36 Ca 0.05 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.64 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 6.77 0.25 0.99 4.77 -0.19 -4.53 117.00 125.06 3ise n LEU 37 Ca 0.00 -4.98 0.14 0.00 -0.03 0.00 0.00 56.01 51.14 3ise n LEU 37 Cb 0.00 -1.35 0.51 0.00 -2.33 0.00 0.00 43.42 40.25 3ise n LEU 37 CO 0.00 1.64 0.89 0.11 -1.33 0.00 0.00 177.39 178.70 3ise h LYS 38 N 5.36 0.00 0.02 3.23 1.57 -0.56 -1.57 116.57 124.61 3ise h LYS 38 Ca 0.35 0.00 -0.25 0.00 -1.87 0.00 0.00 60.65 58.89 3ise h LYS 38 Cb 0.56 0.00 0.01 0.00 0.08 0.00 0.00 32.23 32.88 3ise h LYS 38 CO 1.45 0.09 -1.01 -0.09 -0.57 0.00 0.00 179.45 179.32 3ise h ARG 39 N 0.00 0.50 -0.31 3.15 2.43 -1.43 -0.48 114.38 118.25 3ise h ARG 39 Ca -0.00 -0.57 -0.05 0.00 -0.81 0.00 0.00 59.98 58.55 3ise h ARG 39 Cb 0.69 0.17 -0.01 0.00 -0.42 0.00 0.00 29.97 30.40 3ise h ARG 39 CO 0.01 1.20 -0.02 -0.07 -1.51 0.00 0.00 179.97 179.58 3ise h LEU 40 N 0.27 0.55 -0.66 3.80 3.38 -1.62 -2.48 115.31 118.56 3ise h LEU 40 Ca -0.11 -0.33 0.07 0.00 0.09 0.00 0.00 57.88 57.61 3ise h LEU 40 Cb 1.66 -0.15 -0.06 0.00 0.09 0.00 0.00 40.66 42.20 3ise h LEU 40 CO 0.18 0.75 0.33 1.23 0.09 0.00 0.00 178.44 181.02 3ise h GLY 41 N 0.34 0.96 0.90 0.83 0.00 -1.18 -1.76 103.07 103.16 3ise h GLY 41 Ca 0.08 -0.22 -0.02 0.00 0.00 0.00 0.00 47.33 47.17 3ise h GLY 41 CO 0.02 0.09 0.09 0.00 0.00 0.00 0.00 176.54 176.74 3ise h ALA 42 N 1.38 0.37 -0.33 3.60 0.00 -1.09 -1.59 119.26 121.61 3ise h ALA 42 Ca 0.31 -0.15 -0.13 0.00 0.00 0.00 0.00 54.91 54.94 3ise h ALA 42 Cb 0.27 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 17.94 3ise h ALA 42 CO -0.23 0.01 -0.33 1.25 0.00 0.00 0.00 179.25 179.95 3ise h HIS 43 N 0.30 0.85 -0.23 0.00 6.17 -1.14 -2.17 115.15 118.94 3ise h HIS 43 Ca 0.09 -0.23 -0.19 0.00 0.71 0.00 0.00 60.37 60.76 3ise h HIS 43 Cb 0.25 -0.19 -0.00 0.00 2.52 0.00 0.00 27.41 29.99 3ise h HIS 43 CO 0.01 0.96 -0.59 1.49 0.71 0.00 0.00 177.93 180.51 3ise h GLU 44 N 0.61 0.75 -0.92 5.26 4.57 -1.30 -2.04 114.58 121.51 3ise h GLU 44 Ca 0.06 -0.50 0.17 0.00 -1.18 0.00 0.00 59.36 57.91 3ise h GLU 44 Cb 0.86 0.07 -0.10 0.00 -0.16 0.00 0.00 28.75 29.42 3ise h GLU 44 CO 0.08 1.13 0.51 -0.92 -1.18 0.00 0.00 179.01 178.62 3ise h TYR 45 N 0.57 0.89 -0.25 0.92 3.20 -0.95 -0.39 116.97 120.95 3ise h TYR 45 Ca 0.00 0.03 -0.13 0.00 3.14 0.00 0.00 58.73 61.77 3ise h TYR 45 Cb 1.19 -0.26 -0.01 0.00 1.54 0.00 0.00 36.73 39.19 3ise h TYR 45 CO 0.07 0.19 -0.39 0.45 -1.64 0.00 0.00 178.16 176.83 3ise h HIS 46 N 0.67 0.69 -0.60 -3.82 3.86 -1.02 -1.71 115.15 113.22 3ise h HIS 46 Ca 0.52 -0.20 -0.08 0.00 -1.16 0.00 0.00 60.37 59.46 3ise h HIS 46 Cb 0.79 -0.15 -0.02 0.00 1.06 0.00 0.00 27.41 29.08 3ise h HIS 46 CO -0.06 0.89 0.07 0.93 0.86 0.00 0.00 177.93 180.62 3ise h GLU 47 N 0.48 1.01 -0.08 2.45 4.39 -0.51 -1.18 114.58 121.14 3ise h GLU 47 Ca 0.04 -0.28 0.02 0.00 0.34 0.00 0.00 59.36 59.48 3ise h GLU 47 Cb 0.89 -0.11 -0.02 0.00 -0.10 0.00 0.00 28.75 29.41 3ise h GLU 47 CO 0.08 0.96 -0.04 1.03 -1.16 0.00 0.00 179.01 179.88 3ise h SER 48 N 0.91 -0.13 -0.89 1.42 0.87 -1.02 -2.18 113.55 112.53 3ise h SER 48 Ca 0.18 0.03 0.13 0.00 -1.23 0.00 0.00 61.79 60.90 3ise h SER 48 Cb 0.46 0.07 -0.09 0.00 -0.44 0.00 0.00 62.40 62.41 3ise h SER 48 CO 0.02 -0.05 0.50 0.40 -0.53 0.00 0.00 176.83 177.17 3ise h ILE 49 N -0.03 0.82 -0.03 2.23 1.08 -1.11 -0.80 117.51 119.65 3ise h ILE 49 Ca 0.05 -0.26 -0.06 0.00 -0.39 0.00 0.00 64.86 64.20 3ise h ILE 49 Cb 0.10 -0.01 -0.01 0.00 -3.07 0.00 0.00 36.82 33.83 3ise h ILE 49 CO -0.10 0.14 -0.26 0.44 -0.69 0.00 0.00 178.15 177.68 3ise h ASP 50 N 0.76 0.06 0.75 1.72 3.32 -0.61 -2.10 116.42 120.32 3ise h ASP 50 Ca 0.46 -0.01 -0.24 0.00 0.02 0.00 0.00 57.03 57.26 3ise h ASP 50 Cb 0.56 -0.01 -0.01 0.00 0.22 0.00 0.00 39.33 40.09 3ise h ASP 50 CO -0.31 0.32 -1.08 -0.33 -1.72 0.00 0.00 179.24 176.11 3ise h GLU 51 N 0.05 0.16 -1.00 3.56 4.39 -0.85 -2.23 114.58 118.67 3ise h GLU 51 Ca 0.01 -0.25 0.07 0.00 0.34 0.00 0.00 59.36 59.53 3ise h GLU 51 Cb 0.49 0.09 -0.07 0.00 -0.10 0.00 0.00 28.75 29.16 3ise h GLU 51 CO 0.03 1.09 0.64 0.52 -1.16 0.00 0.00 179.01 180.14 3ise h MET 52 N 0.06 1.12 -0.08 2.33 2.86 -0.49 -0.97 114.93 119.75 3ise h MET 52 Ca -0.07 -0.07 -0.20 0.00 -2.06 0.00 0.00 59.70 57.30 3ise h MET 52 Cb 1.81 -0.25 0.00 0.00 0.06 0.00 0.00 31.60 33.21 3ise h MET 52 CO 0.16 0.74 -0.78 0.87 1.06 0.00 0.00 176.91 178.97 3ise h LYS 53 N 1.15 0.50 -0.31 1.72 1.57 -1.36 -1.66 116.57 118.18 3ise h LYS 53 Ca 0.44 -0.43 0.03 0.00 -1.87 0.00 0.00 60.65 58.81 3ise h LYS 53 Cb 0.20 0.10 -0.03 0.00 0.08 0.00 0.00 32.23 32.58 3ise h LYS 53 CO -0.18 1.06 0.13 0.45 -0.57 0.00 0.00 179.45 180.34 3ise h HIS 54 N 0.34 0.24 0.35 -1.35 3.86 -1.01 -2.29 115.15 115.29 3ise h HIS 54 Ca -0.04 0.01 -0.00 0.00 -1.16 0.00 0.00 60.37 59.18 3ise h HIS 54 Cb 1.37 -0.06 -0.02 0.00 1.06 0.00 0.00 27.41 29.76 3ise h HIS 54 CO 0.06 0.12 -0.34 0.00 0.86 0.00 0.00 177.93 178.62 3ise h ALA 55 N 1.18 -0.74 -0.89 2.45 0.00 -1.01 -1.15 119.26 119.10 3ise h ALA 55 Ca 0.13 -0.12 0.12 0.00 0.00 0.00 0.00 54.91 55.04 3ise h ALA 55 Cb 0.08 0.49 -0.13 0.00 0.00 0.00 0.00 17.79 18.22 3ise h ALA 55 CO -0.12 -0.95 -0.46 0.22 0.00 0.00 0.00 179.25 177.94 3ise h ASP 56 N -0.72 -1.67 -0.97 0.00 3.58 -1.34 0.11 116.42 115.42 3ise h ASP 56 Ca -0.02 0.30 0.01 0.00 0.42 0.00 0.00 57.03 57.74 3ise h ASP 56 Cb 0.65 0.80 -0.05 0.00 1.72 0.00 0.00 39.33 42.45 3ise h ASP 56 CO -0.06 -0.28 0.64 0.11 -2.88 0.00 0.00 179.24 176.77 3ise h LYS 57 N -0.06 1.28 -0.25 0.28 1.57 -0.74 -0.49 116.57 118.17 3ise h LYS 57 Ca 0.25 -0.08 -0.01 0.00 -1.87 0.00 0.00 60.65 58.94 3ise h LYS 57 Cb 0.53 -0.29 -0.01 0.00 0.08 0.00 0.00 32.23 32.54 3ise h LYS 57 CO -0.90 0.85 0.13 -0.07 -0.57 0.00 0.00 179.45 178.89 3ise h LEU 58 N 1.32 0.31 -0.27 2.94 3.38 -0.60 -2.16 115.31 120.24 3ise h LEU 58 Ca 0.36 -0.09 0.06 0.00 0.09 0.00 0.00 57.88 58.29 3ise h LEU 58 Cb -0.15 -0.08 -0.06 0.00 0.09 0.00 0.00 40.66 40.46 3ise h LEU 58 CO -0.08 0.32 -0.12 0.40 0.09 0.00 0.00 178.44 179.05 3ise h ILE 59 N 0.28 0.62 -0.44 1.22 2.04 -0.04 0.13 117.51 121.32 3ise h ILE 59 Ca 0.09 0.00 0.03 0.00 1.00 0.00 0.00 64.86 65.98 3ise h ILE 59 Cb 0.08 0.62 -0.03 0.00 -0.74 0.00 0.00 36.82 36.74 3ise h ILE 59 CO -0.01 0.00 0.23 -0.33 0.00 0.00 0.00 178.15 178.04 3ise h GLU 60 N -0.07 0.45 -0.04 2.37 5.08 -1.03 -1.87 114.58 119.46 3ise h GLU 60 Ca 0.14 -0.03 -0.00 0.00 -1.00 0.00 0.00 59.36 58.47 3ise h GLU 60 Cb 0.29 -0.10 -0.00 0.00 0.50 0.00 0.00 28.75 29.44 3ise h GLU 60 CO -0.32 0.30 0.02 -0.09 -1.00 0.00 0.00 179.01 177.91 3ise h ARG 61 N 0.46 0.06 0.25 2.33 9.65 -1.15 0.90 114.38 126.87 3ise h ARG 61 Ca 0.18 -0.01 0.00 0.00 -1.10 0.00 0.00 59.98 59.06 3ise h ARG 61 Cb 0.07 -0.01 -0.02 0.00 -1.39 0.00 0.00 29.97 28.62 3ise h ARG 61 CO -0.12 0.16 -0.25 0.82 2.80 0.00 0.00 179.97 183.38 3ise h ILE 62 N -0.05 0.47 -0.91 1.20 2.04 -0.75 0.13 117.51 119.63 3ise h ILE 62 Ca 0.01 0.00 0.16 0.00 1.00 0.00 0.00 64.86 66.03 3ise h ILE 62 Cb 0.12 0.47 -0.10 0.00 -0.74 0.00 0.00 36.82 36.57 3ise h ILE 62 CO -0.00 0.00 0.50 -0.07 0.00 0.00 0.00 178.15 178.58 3ise h LEU 63 N -0.53 0.63 -0.58 1.44 4.07 -1.25 -0.05 115.31 119.05 3ise h LEU 63 Ca -0.01 0.09 -0.08 0.00 0.08 0.00 0.00 57.88 57.97 3ise h LEU 63 Cb 0.49 -0.01 -0.02 0.00 1.08 0.00 0.00 40.66 42.19 3ise h LEU 63 CO -0.06 0.25 0.06 0.15 -1.08 0.00 0.00 178.44 177.77 3ise h PHE 64 N 0.69 1.05 0.00 1.13 3.57 0.35 -0.66 116.94 123.07 3ise h PHE 64 Ca 0.50 -0.16 0.00 0.00 3.53 0.00 0.00 57.97 61.85 3ise h PHE 64 Cb 0.73 -0.28 0.00 0.00 2.79 0.00 0.00 35.95 39.19 3ise h PHE 64 CO -0.06 0.93 0.00 1.28 -2.23 0.00 0.00 178.31 178.23 3ise n LEU 65 N -4.29 0.00 -1.35 0.59 4.77 -0.08 -4.89 117.00 111.75 3ise n LEU 65 Ca 0.03 0.13 -0.09 0.00 -0.03 0.00 0.00 56.01 56.04 3ise n LEU 65 Cb 0.30 -0.13 0.01 0.00 -2.33 0.00 0.00 43.42 41.27 3ise n LEU 65 CO 0.42 -0.05 -0.01 -0.62 -1.33 0.00 0.00 177.39 175.81 3ise n GLU 66 N -1.13 -1.91 -1.05 3.23 1.02 -0.17 -3.95 120.64 116.68 3ise n GLU 66 Ca 0.13 0.38 0.00 0.00 -0.02 0.00 0.00 57.16 57.64 3ise n GLU 66 Cb 0.11 -4.14 0.00 0.00 -0.02 0.00 0.00 31.44 27.39 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 -1.06 2.46 3.13 0.62 0.00 -0.39 -4.98 105.19 104.96 3ise n GLY 67 Ca -0.05 -2.13 -0.34 0.00 0.00 0.00 0.00 46.02 43.50 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 4.05 0.04 0.99 1.43 -1.26 -4.33 118.68 119.59 3ise s LEU 68 Ca 0.00 -1.48 -0.30 0.00 -1.03 0.00 0.00 54.13 51.32 3ise s LEU 68 Cb 0.00 -1.68 -0.08 0.00 0.03 0.00 0.00 46.19 44.45 3ise s LEU 68 CO 0.00 -0.29 1.79 -2.84 0.23 0.00 0.00 176.35 175.24 3ise s PRO 69 N 1.17 4.16 -0.51 1.29 0.02 -1.26 -4.95 135.00 134.92 3ise s PRO 69 Ca -0.03 2.44 -0.17 0.00 0.02 0.00 0.00 61.00 63.26 3ise s PRO 69 Cb -0.20 -3.87 0.08 0.00 0.02 0.00 0.00 34.50 30.53 3ise s PRO 69 CO -0.03 -0.85 0.52 1.21 -0.33 0.00 0.00 177.00 177.52 3ise s ASN 70 N 3.34 6.18 -0.03 2.53 2.47 -1.26 -4.86 114.94 123.32 3ise s ASN 70 Ca 0.80 -1.33 0.17 0.00 0.42 0.00 0.00 52.86 52.92 3ise s ASN 70 Cb -0.40 -2.23 0.51 0.00 -1.45 0.00 0.00 41.25 37.67 3ise s ASN 70 CO 0.35 -0.82 1.43 0.18 -3.72 0.00 0.00 177.10 174.52 3ise n LEU 71 N 5.64 3.65 0.00 3.21 4.32 -1.26 -4.54 117.00 128.02 3ise n LEU 71 Ca -0.11 -2.12 -0.02 0.00 -0.02 0.00 0.00 56.01 53.74 3ise n LEU 71 Cb 0.43 -0.40 -0.11 0.00 -1.62 0.00 0.00 43.42 41.72 3ise n LEU 71 CO 0.52 0.84 -0.49 1.67 -1.22 0.00 0.00 177.39 178.72 3ise n GLN 72 N 1.00 0.63 -3.41 3.23 -0.06 -1.26 -4.85 117.38 112.67 3ise n GLN 72 Ca 0.19 0.18 -0.42 0.00 -2.00 0.00 0.00 57.00 54.96 3ise n GLN 72 Cb 0.59 -1.75 -0.09 0.00 -4.06 0.00 0.00 30.24 24.93 3ise n GLN 72 CO 0.00 0.00 0.00 -0.51 -0.20 0.00 0.00 177.06 176.35 3ise s ASP 73 N -5.72 6.16 -0.27 1.69 1.01 -1.26 -5.05 116.67 113.22 3ise s ASP 73 Ca -0.05 -0.49 -0.05 0.00 0.71 0.00 0.00 52.55 52.68 3ise s ASP 73 Cb 0.08 -2.19 0.01 0.00 1.01 0.00 0.00 42.92 41.83 3ise s ASP 73 CO 0.82 -0.41 0.02 -0.22 0.21 0.00 0.00 175.17 175.59 3ise s LEU 74 N 1.96 3.49 0.00 1.23 2.96 -1.26 -4.88 118.68 122.17 3ise s LEU 74 Ca 0.10 -0.68 0.00 0.00 -0.22 0.00 0.00 54.13 53.33 3ise s LEU 74 Cb -0.17 -1.80 0.00 0.00 0.50 0.00 0.00 46.19 44.72 3ise s LEU 74 CO 0.12 -0.14 0.00 0.61 -1.32 0.00 0.00 176.35 175.62 3ise n GLY 75 N 4.80 -2.55 3.61 7.98 0.00 -1.26 -4.94 105.19 112.84 3ise n GLY 75 Ca -0.16 -1.40 -0.42 0.00 0.00 0.00 0.00 46.02 44.04 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 -2.08 3.93 0.12 1.61 2.47 -1.26 -4.98 119.74 119.55 3ise s LYS 76 Ca 0.00 0.68 -0.30 0.00 -1.56 0.00 0.00 55.97 54.79 3ise s LYS 76 Cb 0.00 -3.76 -0.07 0.00 -1.46 0.00 0.00 37.83 32.54 3ise s LYS 76 CO 0.00 -0.84 1.24 -0.51 0.16 0.00 0.00 175.35 175.40 3ise s LEU 77 N 3.33 4.40 -0.66 5.43 1.02 -1.26 -4.98 118.68 125.95 3ise s LEU 77 Ca 0.38 2.17 -0.14 0.00 0.02 0.00 0.00 54.13 56.55 3ise s LEU 77 Cb -0.13 -3.59 0.17 0.00 0.02 0.00 0.00 46.19 42.66 3ise s LEU 77 CO 0.16 -0.48 0.61 -0.76 0.02 0.00 0.00 176.35 175.90 3ise s LEU 78 N 0.56 6.39 -0.26 1.79 1.43 -1.26 -5.05 118.68 122.29 3ise s LEU 78 Ca 0.58 -2.22 -0.09 0.00 -1.03 0.00 0.00 54.13 51.37 3ise s LEU 78 Cb -0.32 -2.19 -0.04 0.00 0.03 0.00 0.00 46.19 43.67 3ise s LEU 78 CO 0.32 -0.71 0.12 -0.63 0.23 0.00 0.00 176.35 175.68 3ise s ILE 79 N 0.92 4.74 0.94 -0.59 -1.09 -1.26 -4.74 121.20 120.13 3ise s ILE 79 Ca 0.10 -0.03 -0.14 0.00 -2.23 0.00 0.00 60.65 58.35 3ise s ILE 79 Cb -0.21 -3.23 0.20 0.00 -1.58 0.00 0.00 42.46 37.64 3ise s ILE 79 CO -0.03 0.31 1.30 -0.83 -1.23 0.00 0.00 174.94 174.46 3ise s GLY 80 N 1.57 1.79 0.00 6.18 0.00 -1.26 -4.96 107.32 110.64 3ise s GLY 80 Ca 0.06 -1.30 0.00 0.00 0.00 0.00 0.00 44.72 43.49 3ise s GLY 80 CO 0.06 -0.53 0.29 1.18 0.00 0.00 0.00 173.10 174.10 3ise n GLU 81 N -3.69 2.26 -3.96 2.90 1.02 -1.26 -4.77 120.64 113.14 3ise n GLU 81 Ca 0.16 -0.29 -0.09 0.00 -0.02 0.00 0.00 57.16 56.92 3ise n GLU 81 Cb 0.59 -0.78 -0.03 0.00 -0.02 0.00 0.00 31.44 31.20 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 -0.40 0.04 0.20 1.62 2.20 -1.26 -5.03 114.94 112.31 3ise s ASN 82 Ca 0.00 -0.98 -0.12 0.00 -0.94 0.00 0.00 52.86 50.82 3ise s ASN 82 Cb 0.00 0.66 0.25 0.00 -2.00 0.00 0.00 41.25 40.16 3ise s ASN 82 CO 0.00 -1.28 1.66 0.74 -2.94 0.00 0.00 177.10 175.28 3ise h THR 83 N 2.15 0.51 -0.53 0.54 2.02 -1.99 -0.39 112.91 115.23 3ise h THR 83 Ca -0.26 -0.03 -0.07 0.00 0.77 0.00 0.00 66.41 66.82 3ise h THR 83 Cb 1.25 0.41 -0.02 0.00 -1.74 0.00 0.00 68.15 68.05 3ise h THR 83 CO 0.34 0.02 0.07 -0.61 0.37 0.00 0.00 175.52 175.71 3ise h GLN 84 N 0.09 0.88 -0.21 6.66 4.15 -1.99 -1.14 115.11 123.56 3ise h GLN 84 Ca 0.29 -0.25 -0.05 0.00 0.77 0.00 0.00 58.65 59.42 3ise h GLN 84 Cb 0.46 -0.10 -0.01 0.00 0.21 0.00 0.00 27.48 28.05 3ise h GLN 84 CO -0.51 0.87 -0.06 0.93 -1.93 0.00 0.00 178.83 178.13 3ise h GLU 85 N 0.76 0.41 -0.35 1.69 5.08 -1.84 -1.21 114.58 119.12 3ise h GLU 85 Ca 0.16 -0.16 0.07 0.00 -1.00 0.00 0.00 59.36 58.43 3ise h GLU 85 Cb 0.43 -0.02 -0.07 0.00 0.50 0.00 0.00 28.75 29.59 3ise h GLU 85 CO 0.01 0.67 -0.12 0.52 -1.00 0.00 0.00 179.01 179.09 3ise h MET 86 N 0.13 -0.05 -0.48 2.33 2.86 -0.96 0.48 114.93 119.24 3ise h MET 86 Ca 0.05 0.00 -0.02 0.00 -2.06 0.00 0.00 59.70 57.67 3ise h MET 86 Cb 0.53 0.01 -0.02 0.00 0.06 0.00 0.00 31.60 32.18 3ise h MET 86 CO 0.02 -0.03 0.21 -0.07 1.06 0.00 0.00 176.91 178.10 3ise h LEU 87 N -0.05 0.65 -0.57 1.22 3.38 -1.13 -1.61 115.31 117.20 3ise h LEU 87 Ca 0.17 -0.15 -0.04 0.00 0.09 0.00 0.00 57.88 57.96 3ise h LEU 87 Cb 0.31 -0.17 -0.02 0.00 0.09 0.00 0.00 40.66 40.87 3ise h LEU 87 CO -0.39 0.62 0.21 -0.61 0.09 0.00 0.00 178.44 178.36 3ise h GLN 88 N 0.64 0.86 -0.59 1.13 5.75 -0.69 -1.20 115.11 121.00 3ise h GLN 88 Ca 0.16 -0.17 0.09 0.00 -0.15 0.00 0.00 58.65 58.59 3ise h GLN 88 Cb 0.16 -0.13 -0.07 0.00 1.07 0.00 0.00 27.48 28.51 3ise h GLN 88 CO -0.02 0.76 0.21 0.00 -2.65 0.00 0.00 178.83 177.13 3ise h ASP 90 N 0.38 0.82 -0.22 0.00 5.19 -0.76 -1.55 116.42 120.29 3ise h ASP 90 Ca 0.30 -0.08 -0.19 0.00 -0.62 0.00 0.00 57.03 56.43 3ise h ASP 90 Cb 0.37 -0.21 0.00 0.00 0.18 0.00 0.00 39.33 39.68 3ise h ASP 90 CO -0.31 0.70 -0.61 0.25 -3.12 0.00 0.00 179.24 176.14 3ise h LEU 91 N 0.91 0.92 -0.64 1.55 5.85 -0.45 -2.09 115.31 121.35 3ise h LEU 91 Ca 0.22 -0.58 0.01 0.00 0.84 0.00 0.00 57.88 58.38 3ise h LEU 91 Cb 0.10 -0.27 -0.03 0.00 0.37 0.00 0.00 40.66 40.83 3ise h LEU 91 CO -0.03 1.33 0.42 0.78 -0.34 0.00 0.00 178.44 180.60 3ise h ASN 92 N 0.55 0.72 -0.79 1.25 2.35 -0.43 -0.02 115.58 119.20 3ise h ASN 92 Ca -0.02 -0.01 -0.03 0.00 -0.55 0.00 0.00 56.30 55.69 3ise h ASN 92 Cb 1.23 -0.17 -0.04 0.00 0.05 0.00 0.00 38.32 39.40 3ise h ASN 92 CO 0.13 0.51 0.37 0.25 -1.65 0.00 0.00 177.43 177.05 3ise h LEU 93 N 0.85 1.05 -0.21 1.61 5.85 -1.20 -1.91 115.31 121.34 3ise h LEU 93 Ca 0.24 -0.13 -0.22 0.00 0.84 0.00 0.00 57.88 58.62 3ise h LEU 93 Cb -0.07 -0.27 0.01 0.00 0.37 0.00 0.00 40.66 40.70 3ise h LEU 93 CO -0.06 0.89 -0.79 -0.33 -0.34 0.00 0.00 178.44 177.80 3ise h GLU 94 N 1.14 0.67 -0.65 1.25 4.39 -0.91 -1.11 114.58 119.35 3ise h GLU 94 Ca 0.27 -0.57 0.04 0.00 0.34 0.00 0.00 59.36 59.45 3ise h GLU 94 Cb 0.13 0.12 -0.05 0.00 -0.10 0.00 0.00 28.75 28.85 3ise h GLU 94 CO -0.03 1.18 0.38 -0.07 -1.16 0.00 0.00 179.01 179.31 3ise h LEU 95 N 0.45 0.60 -0.68 1.33 3.38 -0.71 -0.00 115.31 119.67 3ise h LEU 95 Ca -0.05 0.02 -0.11 0.00 0.09 0.00 0.00 57.88 57.82 3ise h LEU 95 Cb 1.41 -0.11 -0.02 0.00 0.09 0.00 0.00 40.66 42.04 3ise h LEU 95 CO 0.16 0.40 -0.53 0.50 0.09 0.00 0.00 178.44 179.06 3ise h LYS 96 N 0.73 0.00 0.05 1.13 1.63 -1.19 -2.31 116.57 116.62 3ise h LYS 96 Ca 0.28 0.00 -0.25 0.00 -0.85 0.00 0.00 60.65 59.83 3ise h LYS 96 Cb 0.10 0.00 0.01 0.00 -0.60 0.00 0.00 32.23 31.74 3ise h LYS 96 CO -0.14 0.53 -1.07 0.00 -3.45 0.00 0.00 179.45 175.32 3ise h ALA 97 N 1.47 0.23 -0.53 5.00 0.00 -0.69 -3.01 119.26 121.74 3ise h ALA 97 Ca -0.01 -0.77 -0.02 0.00 0.00 0.00 0.00 54.91 54.12 3ise h ALA 97 Cb 1.10 0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.88 3ise h ALA 97 CO 0.07 0.84 0.27 1.15 0.00 0.00 0.00 179.25 181.58 3ise h THR 98 N 0.20 1.19 -0.77 0.00 2.02 -0.90 -0.58 112.91 114.07 3ise h THR 98 Ca -0.11 -0.52 0.07 0.00 0.77 0.00 0.00 66.41 66.62 3ise h THR 98 Cb 1.74 0.56 -0.06 0.00 -1.74 0.00 0.00 68.15 68.64 3ise h THR 98 CO 0.19 0.21 0.45 0.50 0.37 0.00 0.00 175.52 177.23 3ise h LYS 99 N 0.71 0.77 -0.11 6.66 3.64 -1.41 -1.46 116.57 125.38 3ise h LYS 99 Ca 0.18 -0.05 -0.16 0.00 -1.27 0.00 0.00 60.65 59.36 3ise h LYS 99 Cb 0.09 -0.17 -0.01 0.00 -0.41 0.00 0.00 32.23 31.73 3ise h LYS 99 CO -0.03 0.51 -0.61 -0.44 -2.27 0.00 0.00 179.45 176.62 3ise h ASP 100 N 0.79 0.42 -0.70 4.20 3.32 -1.30 -2.48 116.42 120.68 3ise h ASP 100 Ca 0.35 -0.24 0.00 0.00 0.02 0.00 0.00 57.03 57.16 3ise h ASP 100 Cb 0.25 -0.12 -0.03 0.00 0.22 0.00 0.00 39.33 39.64 3ise h ASP 100 CO -0.20 0.93 0.44 -0.07 -1.72 0.00 0.00 179.24 178.62 3ise h LEU 101 N 0.28 0.82 -0.85 1.55 -0.00 -0.68 -1.99 115.31 114.43 3ise h LEU 101 Ca -0.01 -0.04 -0.10 0.00 -0.00 0.00 0.00 57.88 57.73 3ise h LEU 101 Cb 1.13 -0.20 -0.01 0.00 -0.00 0.00 0.00 40.66 41.58 3ise h LEU 101 CO 0.10 0.61 -0.26 0.03 -0.00 0.00 0.00 178.44 178.93 3ise h ARG 102 N 0.94 0.57 -0.41 1.13 3.08 -0.85 -1.35 114.38 117.49 3ise h ARG 102 Ca 0.25 -0.22 -0.13 0.00 0.07 0.00 0.00 59.98 59.95 3ise h ARG 102 Cb -0.07 -0.03 -0.01 0.00 0.08 0.00 0.00 29.97 29.94 3ise h ARG 102 CO -0.05 0.77 -0.26 0.93 -1.07 0.00 0.00 179.97 180.29 3ise h GLU 103 N 0.50 0.90 -0.86 0.04 5.08 -1.28 -2.66 114.58 116.29 3ise h GLU 103 Ca 0.07 -0.42 -0.02 0.00 -1.00 0.00 0.00 59.36 57.99 3ise h GLU 103 Cb 0.71 -0.01 -0.04 0.00 0.50 0.00 0.00 28.75 29.91 3ise h GLU 103 CO 0.05 1.07 0.47 0.00 -1.00 0.00 0.00 179.01 179.60 3ise h ALA 104 N 0.80 1.21 -0.25 3.43 0.00 -1.07 -2.08 119.26 121.31 3ise h ALA 104 Ca 0.08 -0.13 -0.11 0.00 0.00 0.00 0.00 54.91 54.76 3ise h ALA 104 Cb 0.84 -0.34 -0.01 0.00 0.00 0.00 0.00 17.79 18.28 3ise h ALA 104 CO 0.07 0.64 -0.30 0.82 0.00 0.00 0.00 179.25 180.48 3ise h ILE 105 N 1.20 1.28 0.01 0.00 2.04 -1.04 -1.59 117.51 119.40 3ise h ILE 105 Ca 0.30 -1.37 -0.00 0.00 1.00 0.00 0.00 64.86 64.79 3ise h ILE 105 Cb 0.03 1.42 0.00 0.00 -0.74 0.00 0.00 36.82 37.52 3ise h ILE 105 CO -0.05 0.43 -0.00 0.58 0.00 0.00 0.00 178.15 179.11 3ise h VAL 106 N 0.44 1.27 -0.75 1.67 2.07 -1.13 -1.81 116.25 118.01 3ise h VAL 106 Ca 0.06 -0.82 0.01 0.00 0.82 0.00 0.00 66.70 66.76 3ise h VAL 106 Cb 0.75 1.83 -0.04 0.00 -1.52 0.00 0.00 31.29 32.31 3ise h VAL 106 CO 0.06 0.21 0.50 -0.74 0.02 0.00 0.00 177.57 177.62 3ise h HIS 107 N -0.36 0.95 -0.97 1.57 -0.00 -1.18 -1.20 115.15 113.96 3ise h HIS 107 Ca -0.00 0.02 0.03 0.00 -0.00 0.00 0.00 60.37 60.42 3ise h HIS 107 Cb 0.36 -0.32 -0.06 0.00 -0.00 0.00 0.00 27.41 27.39 3ise h HIS 107 CO 0.05 0.60 0.64 0.00 -0.00 0.00 0.00 177.93 179.21 3ise h GLU 109 N 1.25 0.34 -0.31 0.00 4.57 -0.59 0.49 114.58 120.32 3ise h GLU 109 Ca 0.38 -0.24 -0.15 0.00 -1.18 0.00 0.00 59.36 58.17 3ise h GLU 109 Cb -0.02 0.04 -0.01 0.00 -0.16 0.00 0.00 28.75 28.60 3ise h GLU 109 CO -0.12 0.86 -0.42 0.37 -1.18 0.00 0.00 179.01 178.53 3ise h GLN 110 N 0.25 0.78 -0.68 1.92 4.15 -1.02 -2.92 115.11 117.59 3ise h GLN 110 Ca -0.01 -0.42 0.00 0.00 0.77 0.00 0.00 58.65 58.99 3ise h GLN 110 Cb 1.16 0.02 0.00 0.00 0.21 0.00 0.00 27.48 28.87 3ise h GLN 110 CO 0.10 1.05 0.00 1.33 -1.93 0.00 0.00 178.83 179.38 3ise n VAL 111 N -4.03 0.91 -1.83 2.39 0.24 -0.56 -4.96 118.33 110.49 3ise n VAL 111 Ca -0.02 -0.92 -0.07 0.00 -2.04 0.00 0.00 64.34 61.29 3ise n VAL 111 Cb 0.55 0.47 -0.01 0.00 -1.47 0.00 0.00 33.84 33.38 3ise n VAL 111 CO 0.00 0.00 0.00 1.41 -2.14 0.00 0.00 176.83 176.10 3ise n HIS 112 N 1.51 -0.22 -3.08 6.34 8.25 0.27 -4.95 115.22 123.33 3ise n HIS 112 Ca 0.23 0.00 -0.45 0.00 -0.26 0.00 0.00 57.72 57.24 3ise n HIS 112 Cb 0.58 -1.83 -0.01 0.00 1.12 0.00 0.00 29.99 29.86 3ise n HIS 112 CO 0.00 0.00 0.00 0.34 0.64 0.00 0.00 176.34 177.32 3ise s ASP 113 N -2.77 7.03 0.26 0.41 -1.08 0.15 -4.83 116.67 115.84 3ise s ASP 113 Ca 0.00 -2.96 0.11 0.00 -0.52 0.00 0.00 52.55 49.18 3ise s ASP 113 Cb 0.00 -2.33 0.27 0.00 -1.46 0.00 0.00 42.92 39.40 3ise s ASP 113 CO 0.00 -0.66 1.55 1.88 0.52 0.00 0.00 175.17 178.46 3ise h TYR 114 N 7.38 0.00 -0.09 -5.34 0.05 -1.93 -1.81 116.97 115.23 3ise h TYR 114 Ca 0.23 0.00 -0.06 0.00 0.05 0.00 0.00 58.73 58.95 3ise h TYR 114 Cb 0.92 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.66 3ise h TYR 114 CO 1.02 0.66 -0.19 0.28 -1.05 0.00 0.00 178.16 178.87 3ise h VAL 115 N 0.00 1.40 -0.28 -2.88 2.07 -1.97 -0.82 116.25 113.77 3ise h VAL 115 Ca -0.01 -1.49 0.00 0.00 0.82 0.00 0.00 66.70 66.02 3ise h VAL 115 Cb 1.23 2.15 -0.01 0.00 -1.52 0.00 0.00 31.29 33.14 3ise h VAL 115 CO 0.09 0.43 0.18 0.28 0.02 0.00 0.00 177.57 178.56 3ise h SER 116 N -0.17 0.32 -0.29 0.57 0.02 -1.96 -1.08 113.55 110.96 3ise h SER 116 Ca 0.00 -0.01 -0.18 0.00 -0.84 0.00 0.00 61.79 60.76 3ise h SER 116 Cb 0.78 -0.08 0.00 0.00 0.14 0.00 0.00 62.40 63.24 3ise h SER 116 CO 0.04 0.23 -0.53 -0.09 -1.14 0.00 0.00 176.83 175.35 3ise h ARG 117 N 0.38 0.86 -0.36 3.45 2.43 -1.22 -2.07 114.38 117.85 3ise h ARG 117 Ca 0.10 -0.54 -0.07 0.00 -0.81 0.00 0.00 59.98 58.66 3ise h ARG 117 Cb -0.04 0.06 -0.01 0.00 -0.42 0.00 0.00 29.97 29.56 3ise h ARG 117 CO -0.02 1.18 -0.04 0.22 -1.51 0.00 0.00 179.97 179.80 3ise h ASP 118 N 0.64 0.65 -0.25 -3.80 3.58 -0.65 -0.14 116.42 116.46 3ise h ASP 118 Ca 0.02 -0.33 0.06 0.00 0.42 0.00 0.00 57.03 57.19 3ise h ASP 118 Cb 1.14 -0.18 -0.07 0.00 1.72 0.00 0.00 39.33 41.94 3ise h ASP 118 CO 0.12 0.83 -0.18 0.25 -2.88 0.00 0.00 179.24 177.38 3ise h LEU 119 N 0.46 -0.59 -1.22 2.28 6.46 -1.21 -1.39 115.31 120.11 3ise h LEU 119 Ca 0.10 0.12 -0.06 0.00 -0.12 0.00 0.00 57.88 57.92 3ise h LEU 119 Cb 0.52 0.30 -0.01 0.00 -0.73 0.00 0.00 40.66 40.73 3ise h LEU 119 CO 0.03 -0.22 -0.11 -0.07 -0.62 0.00 0.00 178.44 177.44 3ise h LEU 120 N -0.17 0.38 -0.76 2.25 3.38 -1.09 -1.51 115.31 117.80 3ise h LEU 120 Ca 0.14 -0.09 -0.06 0.00 0.09 0.00 0.00 57.88 57.96 3ise h LEU 120 Cb 0.38 -0.10 -0.03 0.00 0.09 0.00 0.00 40.66 41.00 3ise h LEU 120 CO -0.35 0.53 0.20 0.50 0.09 0.00 0.00 178.44 179.41 3ise h LYS 121 N 0.38 1.13 -0.05 1.13 3.11 -0.51 0.75 116.57 122.50 3ise h LYS 121 Ca 0.07 -0.26 -0.01 0.00 -2.81 0.00 0.00 60.65 57.65 3ise h LYS 121 Cb 0.43 -0.16 -0.00 0.00 -1.00 0.00 0.00 32.23 31.51 3ise h LYS 121 CO 0.02 0.98 0.00 -0.44 -2.81 0.00 0.00 179.45 177.20 3ise h ASP 122 N 1.07 0.08 -0.70 4.20 3.45 -0.32 -1.48 116.42 122.73 3ise h ASP 122 Ca 0.23 -0.30 0.12 0.00 0.43 0.00 0.00 57.03 57.50 3ise h ASP 122 Cb 0.34 -0.02 -0.08 0.00 -0.56 0.00 0.00 39.33 39.01 3ise h ASP 122 CO -0.00 0.37 0.28 0.40 -1.57 0.00 0.00 179.24 178.72 3ise h ILE 123 N -0.20 0.72 -0.10 0.35 2.04 -1.16 -2.15 117.51 117.00 3ise h ILE 123 Ca 0.01 -0.16 0.01 0.00 1.00 0.00 0.00 64.86 65.72 3ise h ILE 123 Cb 0.32 0.23 -0.01 0.00 -0.74 0.00 0.00 36.82 36.62 3ise h ILE 123 CO 0.00 0.08 0.04 0.25 0.00 0.00 0.00 178.15 178.53 3ise h LEU 124 N 0.46 0.06 -1.60 1.44 5.85 -0.55 -1.11 115.31 119.86 3ise h LEU 124 Ca 0.37 0.01 -0.05 0.00 0.84 0.00 0.00 57.88 59.05 3ise h LEU 124 Cb 0.50 -0.00 -0.01 0.00 0.37 0.00 0.00 40.66 41.52 3ise h LEU 124 CO -0.35 0.05 -0.22 -0.08 -0.34 0.00 0.00 178.44 177.50 3ise h GLU 125 N 0.10 0.00 -0.22 1.25 4.81 -1.02 -1.02 114.58 118.48 3ise h GLU 125 Ca 0.04 0.00 -0.09 0.00 -0.13 0.00 0.00 59.36 59.18 3ise h GLU 125 Cb 0.01 0.00 -0.00 0.00 0.63 0.00 0.00 28.75 29.39 3ise h GLU 125 CO -0.03 0.22 -0.22 1.03 -0.73 0.00 0.00 179.01 179.27 3ise h SER 126 N 0.00 0.57 -0.73 1.04 0.87 -0.68 -2.71 113.55 111.92 3ise h SER 126 Ca -0.00 -0.48 -0.04 0.00 -1.23 0.00 0.00 61.79 60.04 3ise h SER 126 Cb 0.42 -0.16 -0.03 0.00 -0.44 0.00 0.00 62.40 62.19 3ise h SER 126 CO 0.03 0.93 0.29 -0.33 -0.53 0.00 0.00 176.83 177.23 3ise h GLU 127 N 0.22 1.10 -0.93 2.24 4.39 -0.65 -1.79 114.58 119.16 3ise h GLU 127 Ca 0.03 -0.20 0.01 0.00 0.34 0.00 0.00 59.36 59.55 3ise h GLU 127 Cb 0.78 -0.18 -0.05 0.00 -0.10 0.00 0.00 28.75 29.20 3ise h GLU 127 CO 0.06 0.90 0.61 0.93 -1.16 0.00 0.00 179.01 180.35 3ise h GLU 128 N 1.06 1.21 -0.84 2.33 5.08 -1.22 0.30 114.58 122.50 3ise h GLU 128 Ca 0.24 -0.07 0.03 0.00 -1.00 0.00 0.00 59.36 58.56 3ise h GLU 128 Cb 0.21 -0.27 -0.05 0.00 0.50 0.00 0.00 28.75 29.14 3ise h GLU 128 CO -0.02 0.80 0.55 0.93 -1.00 0.00 0.00 179.01 180.27 3ise h GLU 129 N 1.25 1.05 -0.47 2.33 5.08 -1.09 -0.75 114.58 121.98 3ise h GLU 129 Ca 0.34 -0.06 -0.05 0.00 -1.00 0.00 0.00 59.36 58.59 3ise h GLU 129 Cb -0.13 -0.24 -0.02 0.00 0.50 0.00 0.00 28.75 28.87 3ise h GLU 129 CO -0.08 0.69 0.12 1.25 -1.00 0.00 0.00 179.01 179.99 3ise h HIS 130 N 1.08 0.79 -0.44 4.33 2.76 -0.16 -1.90 115.15 121.61 3ise h HIS 130 Ca 0.33 -0.09 0.05 0.00 -2.20 0.00 0.00 60.37 58.45 3ise h HIS 130 Cb -0.03 -0.22 -0.04 0.00 1.55 0.00 0.00 27.41 28.67 3ise h HIS 130 CO -0.00 0.71 0.18 0.82 -1.30 0.00 0.00 177.93 178.34 3ise h ILE 131 N 0.63 0.90 -0.46 6.26 2.04 -0.63 0.41 117.51 126.67 3ise h ILE 131 Ca 0.15 -0.13 0.08 0.00 1.00 0.00 0.00 64.86 65.97 3ise h ILE 131 Cb 0.32 0.51 -0.10 0.00 -0.74 0.00 0.00 36.82 36.81 3ise h ILE 131 CO 0.00 0.07 -0.37 -0.78 0.00 0.00 0.00 178.15 177.07 3ise h ASP 132 N 0.36 -1.23 0.18 1.72 3.58 -0.98 0.26 116.42 120.31 3ise h ASP 132 Ca 0.20 0.21 0.01 0.00 0.42 0.00 0.00 57.03 57.87 3ise h ASP 132 Cb 0.16 0.57 -0.02 0.00 1.72 0.00 0.00 39.33 41.76 3ise h ASP 132 CO -0.18 -0.33 -0.19 0.22 -2.88 0.00 0.00 179.24 175.88 3ise h TYR 133 N -0.25 -0.50 -0.36 0.28 3.20 -0.33 -1.64 116.97 117.37 3ise h TYR 133 Ca 0.18 0.00 0.07 0.00 3.14 0.00 0.00 58.73 62.12 3ise h TYR 133 Cb 0.56 0.20 -0.06 0.00 1.54 0.00 0.00 36.73 38.97 3ise h TYR 133 CO -0.60 -0.29 -0.01 -0.07 -1.64 0.00 0.00 178.16 175.55 3ise h LEU 134 N -0.41 -0.18 -0.79 2.82 4.07 -0.69 -1.45 115.31 118.69 3ise h LEU 134 Ca 0.01 0.09 -0.10 0.00 0.08 0.00 0.00 57.88 57.96 3ise h LEU 134 Cb 0.39 0.16 -0.02 0.00 1.08 0.00 0.00 40.66 42.27 3ise h LEU 134 CO -0.06 -0.05 -0.14 -0.33 -1.08 0.00 0.00 178.44 176.79 3ise h GLU 135 N 0.08 0.77 -0.30 1.13 5.08 -0.20 -2.07 114.58 119.09 3ise h GLU 135 Ca 0.18 -0.27 -0.00 0.00 -1.00 0.00 0.00 59.36 58.27 3ise h GLU 135 Cb 0.25 -0.06 -0.01 0.00 0.50 0.00 0.00 28.75 29.43 3ise h GLU 135 CO -0.31 0.87 0.17 1.15 -1.00 0.00 0.00 179.01 179.90 3ise h THR 136 N 0.69 1.11 -0.79 1.13 2.02 -1.04 -1.02 112.91 115.01 3ise h THR 136 Ca 0.11 -0.27 -0.02 0.00 0.77 0.00 0.00 66.41 67.01 3ise h THR 136 Cb 0.62 0.75 -0.04 0.00 -1.74 0.00 0.00 68.15 67.75 3ise h THR 136 CO 0.04 0.11 0.43 1.56 0.37 0.00 0.00 175.52 178.03 3ise h GLN 137 N 0.37 1.11 0.09 6.66 1.08 -0.73 0.54 115.11 124.24 3ise h GLN 137 Ca 0.11 -0.13 -0.00 0.00 -1.45 0.00 0.00 58.65 57.17 3ise h GLN 137 Cb 0.02 -0.22 0.00 0.00 -0.05 0.00 0.00 27.48 27.24 3ise h GLN 137 CO -0.02 0.83 -0.04 -0.07 -0.95 0.00 0.00 178.83 178.57 3ise h LEU 138 N 1.10 -0.11 -0.45 1.46 4.07 -1.33 -1.27 115.31 118.79 3ise h LEU 138 Ca 0.28 -0.07 0.09 0.00 0.08 0.00 0.00 57.88 58.26 3ise h LEU 138 Cb 0.04 0.03 -0.10 0.00 1.08 0.00 0.00 40.66 41.71 3ise h LEU 138 CO -0.04 0.00 -0.25 1.23 -1.08 0.00 0.00 178.44 178.29 3ise h GLY 139 N -0.21 -0.00 0.37 0.83 0.00 -0.37 -2.45 103.07 101.25 3ise h GLY 139 Ca -0.01 0.32 0.12 0.00 0.00 0.00 0.00 47.33 47.76 3ise h GLY 139 CO 0.02 -0.21 0.44 1.41 0.00 0.00 0.00 176.54 178.20 3ise h LEU 140 N -0.16 0.57 -0.40 3.11 3.38 0.33 -1.35 115.31 120.79 3ise h LEU 140 Ca 0.21 0.07 0.06 0.00 0.09 0.00 0.00 57.88 58.31 3ise h LEU 140 Cb 0.49 -0.03 -0.06 0.00 0.09 0.00 0.00 40.66 41.15 3ise h LEU 140 CO -0.55 0.29 0.06 0.40 0.09 0.00 0.00 178.44 178.74 3ise h ILE 141 N 0.68 0.77 -0.97 1.22 2.04 -0.76 0.18 117.51 120.67 3ise h ILE 141 Ca 0.42 -0.06 0.01 0.00 1.00 0.00 0.00 64.86 66.22 3ise h ILE 141 Cb 0.50 0.57 -0.05 0.00 -0.74 0.00 0.00 36.82 37.10 3ise h ILE 141 CO -0.30 0.03 0.64 1.56 0.00 0.00 0.00 178.15 180.08 3ise h GLN 142 N 0.19 1.29 0.01 2.37 1.08 -1.08 0.09 115.11 119.06 3ise h GLN 142 Ca 0.20 -0.08 -0.00 0.00 -1.45 0.00 0.00 58.65 57.31 3ise h GLN 142 Cb 0.24 -0.29 0.00 0.00 -0.05 0.00 0.00 27.48 27.39 3ise h GLN 142 CO -0.27 0.86 -0.00 0.87 -0.95 0.00 0.00 178.83 179.33 3ise h LYS 143 N 1.32 -0.01 0.00 1.46 1.57 -0.66 -3.35 116.57 116.90 3ise h LYS 143 Ca 0.36 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 59.14 3ise h LYS 143 Cb -0.14 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.17 3ise h LYS 143 CO -0.08 0.81 -0.68 1.33 -0.57 0.00 0.00 179.45 180.27 3ise n VAL 144 N -4.68 0.23 0.00 0.50 0.24 0.57 -5.05 118.33 110.14 3ise n VAL 144 Ca -0.09 -0.20 0.00 0.00 -2.04 0.00 0.00 64.34 62.01 3ise n VAL 144 Cb 0.40 0.03 0.00 0.00 -1.47 0.00 0.00 33.84 32.80 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 1.38 1.23 0.37 7.63 0.00 0.02 -4.38 105.19 111.44 3ise n GLY 145 Ca 0.04 -1.64 -0.01 0.00 0.00 0.00 0.00 46.02 44.40 3ise n GLY 145 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 173.32 171.32 3ise h LEU 146 N 0.00 1.05 -0.14 0.99 5.85 -1.90 -1.23 115.31 119.94 3ise h LEU 146 Ca 0.00 -0.04 -0.21 0.00 0.84 0.00 0.00 57.88 58.47 3ise h LEU 146 Cb 0.00 -0.26 -0.02 0.00 0.37 0.00 0.00 40.66 40.75 3ise h LEU 146 CO 0.00 0.78 -0.97 -0.33 -0.34 0.00 0.00 178.44 177.58 3ise h GLU 147 N 1.23 0.10 -0.26 1.25 5.08 -1.92 -1.81 114.58 118.25 3ise h GLU 147 Ca 0.33 -0.14 -0.06 0.00 -1.00 0.00 0.00 59.36 58.49 3ise h GLU 147 Cb -0.11 0.05 -0.01 0.00 0.50 0.00 0.00 28.75 29.18 3ise h GLU 147 CO -0.07 0.98 -0.09 -0.91 -1.00 0.00 0.00 179.01 177.93 3ise h ASN 148 N 0.04 0.53 -0.12 1.42 2.35 -1.73 -1.60 115.58 116.46 3ise h ASN 148 Ca -0.04 -0.39 0.03 0.00 -0.55 0.00 0.00 56.30 55.35 3ise h ASN 148 Cb 1.66 -0.14 -0.03 0.00 0.05 0.00 0.00 38.32 39.86 3ise h ASN 148 CO 0.14 0.79 -0.05 0.22 -1.65 0.00 0.00 177.43 176.88 3ise h TYR 149 N 0.26 -0.11 -0.49 1.19 3.20 -1.13 0.31 116.97 120.20 3ise h TYR 149 Ca 0.06 0.01 0.02 0.00 3.14 0.00 0.00 58.73 61.97 3ise h TYR 149 Cb 0.58 0.07 -0.03 0.00 1.54 0.00 0.00 36.73 38.88 3ise h TYR 149 CO 0.06 -0.08 0.29 -0.07 -1.64 0.00 0.00 178.16 176.71 3ise h LEU 150 N -0.03 0.46 -0.59 2.82 3.38 -1.37 -2.80 115.31 117.18 3ise h LEU 150 Ca 0.07 0.01 0.09 0.00 0.09 0.00 0.00 57.88 58.14 3ise h LEU 150 Cb 0.13 -0.09 -0.07 0.00 0.09 0.00 0.00 40.66 40.72 3ise h LEU 150 CO -0.15 0.33 0.19 -0.61 0.09 0.00 0.00 178.44 178.29 3ise h GLN 151 N 0.57 0.35 0.00 1.13 4.15 -0.38 0.27 115.11 121.20 3ise h GLN 151 Ca 0.20 -0.02 0.00 0.00 0.77 0.00 0.00 58.65 59.59 3ise h GLN 151 Cb 0.02 -0.08 0.00 0.00 0.21 0.00 0.00 27.48 27.63 3ise h GLN 151 CO -0.09 0.23 0.00 0.43 -1.93 0.00 0.00 178.83 177.47 3ise n SER 152 N -5.03 0.00 -0.16 -0.69 7.64 0.01 -2.35 113.62 113.04 3ise n SER 152 Ca 0.08 0.49 0.08 0.00 1.01 0.00 0.00 58.87 60.54 3ise n SER 152 Cb 0.28 -0.49 0.12 0.00 -1.01 0.00 0.00 64.21 63.11 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 -1.49 0.00 0.18 1.43 8.25 0.93 -4.71 115.22 119.80 3ise n HIS 153 Ca 0.00 -0.89 -0.09 0.00 -0.26 0.00 0.00 57.72 56.48 3ise n HIS 153 Cb 0.02 -0.14 -0.04 0.00 1.12 0.00 0.00 29.99 30.95 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 0.06 -0.51 -6.46 -0.41 2.86 -1.21 -2.10 114.93 107.15 3ise h MET 154 Ca -0.00 0.04 -0.52 0.00 -2.06 0.00 0.00 59.70 57.15 3ise h MET 154 Cb 1.06 0.12 -0.01 0.00 0.06 0.00 0.00 31.60 32.82 3ise h MET 154 CO 0.00 -0.32 -0.15 -1.01 1.06 0.00 0.00 176.91 176.50 3ise s HIS 155 N -3.38 3.47 -2.00 -0.22 3.76 -1.26 -0.81 115.29 114.85 3ise s HIS 155 Ca -0.09 0.66 0.26 0.00 -0.15 0.00 0.00 55.06 55.75 3ise s HIS 155 Cb 0.01 -2.11 1.57 0.00 1.11 0.00 0.00 32.58 33.15 3ise s HIS 155 CO 0.26 0.20 1.92 0.39 -0.85 0.00 0.00 174.74 176.66