#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 0.45 -0.06 1.61 2.03 -1.26 -4.91 116.55 114.40 3ise n ASP 4 Ca 0.00 1.14 0.00 0.00 0.52 0.00 0.00 54.79 56.46 3ise n ASP 4 Cb 0.00 -1.07 0.29 0.00 -0.72 0.00 0.00 41.12 39.63 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 2.93 0.66 0.17 -0.67 3.64 -2.00 -2.92 116.57 118.39 3ise h LYS 5 Ca -0.43 -0.10 -0.33 0.00 -1.27 0.00 0.00 60.65 58.52 3ise h LYS 5 Cb 1.39 -0.12 0.01 0.00 -0.41 0.00 0.00 32.23 33.10 3ise h LYS 5 CO 0.67 0.57 -1.60 0.87 -2.27 0.00 0.00 179.45 177.68 3ise h LYS 6 N 0.66 0.36 -0.33 1.90 1.57 -1.99 -2.70 116.57 116.04 3ise h LYS 6 Ca 0.16 -0.62 0.07 0.00 -1.87 0.00 0.00 60.65 58.39 3ise h LYS 6 Cb 0.17 0.23 -0.08 0.00 0.08 0.00 0.00 32.23 32.63 3ise h LYS 6 CO -0.01 1.26 -0.25 0.28 -0.57 0.00 0.00 179.45 180.17 3ise h VAL 7 N 0.10 0.36 -0.07 0.50 2.07 -1.93 -0.66 116.25 116.62 3ise h VAL 7 Ca -0.28 0.00 -0.02 0.00 0.82 0.00 0.00 66.70 67.21 3ise h VAL 7 Cb 2.08 0.36 -0.01 0.00 -1.52 0.00 0.00 31.29 32.20 3ise h VAL 7 CO 0.19 0.00 -0.06 0.40 0.02 0.00 0.00 177.57 178.12 3ise h ILE 8 N -0.21 1.09 -0.16 4.57 2.04 -1.58 0.29 117.51 123.55 3ise h ILE 8 Ca 0.17 -0.38 -0.13 0.00 1.00 0.00 0.00 64.86 65.52 3ise h ILE 8 Cb 0.47 1.11 -0.01 0.00 -0.74 0.00 0.00 36.82 37.64 3ise h ILE 8 CO -0.46 0.12 -0.45 -0.61 0.00 0.00 0.00 178.15 176.76 3ise h GLN 9 N 0.10 0.39 -0.14 2.37 4.15 -0.98 -2.23 115.11 118.77 3ise h GLN 9 Ca 0.02 -0.21 -0.14 0.00 0.77 0.00 0.00 58.65 59.09 3ise h GLN 9 Cb 0.18 0.01 0.00 0.00 0.21 0.00 0.00 27.48 27.88 3ise h GLN 9 CO 0.01 0.77 -0.46 0.45 -1.93 0.00 0.00 178.83 177.66 3ise h HIS 10 N 0.32 0.74 -0.22 3.99 3.86 0.11 -1.57 115.15 122.38 3ise h HIS 10 Ca 0.02 -0.30 -0.00 0.00 -1.16 0.00 0.00 60.37 58.93 3ise h HIS 10 Cb 0.92 -0.12 -0.01 0.00 1.06 0.00 0.00 27.41 29.25 3ise h HIS 10 CO 0.03 1.07 0.13 -0.07 0.86 0.00 0.00 177.93 179.94 3ise h LEU 11 N 0.20 0.27 -1.74 2.43 3.38 -0.48 0.11 115.31 119.48 3ise h LEU 11 Ca -0.02 -0.07 0.02 0.00 0.09 0.00 0.00 57.88 57.91 3ise h LEU 11 Cb 1.09 -0.07 -0.02 0.00 0.09 0.00 0.00 40.66 41.76 3ise h LEU 11 CO 0.10 0.25 0.22 0.78 0.09 0.00 0.00 178.44 179.88 3ise h ASN 12 N 0.26 0.30 -0.13 -0.43 2.35 -1.43 0.46 115.58 116.95 3ise h ASN 12 Ca 0.08 -0.01 -0.12 0.00 -0.55 0.00 0.00 56.30 55.70 3ise h ASN 12 Cb 0.04 -0.07 0.00 0.00 0.05 0.00 0.00 38.32 38.34 3ise h ASN 12 CO -0.01 0.21 -0.39 0.50 -1.65 0.00 0.00 177.43 176.09 3ise h LYS 13 N 0.35 0.49 -0.66 0.81 3.64 -0.27 -1.07 116.57 119.85 3ise h LYS 13 Ca 0.13 -0.35 -0.00 0.00 -1.27 0.00 0.00 60.65 59.15 3ise h LYS 13 Cb 0.09 0.06 -0.03 0.00 -0.41 0.00 0.00 32.23 31.93 3ise h LYS 13 CO -0.03 0.97 0.40 0.82 -2.27 0.00 0.00 179.45 179.34 3ise h ILE 14 N 0.10 1.19 -0.86 2.00 1.08 -0.27 -2.43 117.51 118.31 3ise h ILE 14 Ca -0.01 -0.43 0.11 0.00 -0.39 0.00 0.00 64.86 64.14 3ise h ILE 14 Cb 1.01 0.28 -0.06 0.00 -3.07 0.00 0.00 36.82 34.98 3ise h ILE 14 CO 0.08 0.20 0.56 0.25 -0.69 0.00 0.00 178.15 178.55 3ise h LEU 15 N 0.90 0.72 -0.66 1.44 5.85 0.05 -1.05 115.31 122.57 3ise h LEU 15 Ca 0.24 0.03 -0.14 0.00 0.84 0.00 0.00 57.88 58.84 3ise h LEU 15 Cb -0.02 -0.12 -0.01 0.00 0.37 0.00 0.00 40.66 40.87 3ise h LEU 15 CO -0.04 0.41 -0.47 1.23 -0.34 0.00 0.00 178.44 179.23 3ise h GLY 16 N 0.79 0.54 0.98 3.75 0.00 -0.72 -1.93 103.07 106.47 3ise h GLY 16 Ca 0.41 -0.57 -0.01 0.00 0.00 0.00 0.00 47.33 47.16 3ise h GLY 16 CO -0.17 0.51 0.26 3.43 0.00 0.00 0.00 176.54 180.57 3ise h ASN 17 N 0.39 0.65 -0.47 0.19 2.35 -0.92 -2.46 115.58 115.31 3ise h ASN 17 Ca 0.02 -0.11 -0.02 0.00 -0.55 0.00 0.00 56.30 55.65 3ise h ASN 17 Cb 0.97 -0.17 -0.02 0.00 0.05 0.00 0.00 38.32 39.15 3ise h ASN 17 CO 0.09 0.57 0.22 -0.33 -1.65 0.00 0.00 177.43 176.33 3ise h GLU 18 N 0.67 0.68 -0.23 0.81 4.39 -0.99 -1.38 114.58 118.52 3ise h GLU 18 Ca 0.18 -0.10 0.05 0.00 0.34 0.00 0.00 59.36 59.82 3ise h GLU 18 Cb 0.08 -0.12 -0.01 0.00 -0.10 0.00 0.00 28.75 28.60 3ise h GLU 18 CO -0.03 0.57 0.16 -0.07 -1.16 0.00 0.00 179.01 178.49 3ise h LEU 19 N 0.61 0.09 -0.16 1.33 3.38 -1.29 0.13 115.31 119.41 3ise h LEU 19 Ca 0.16 -0.00 -0.21 0.00 0.09 0.00 0.00 57.88 57.92 3ise h LEU 19 Cb 0.12 -0.02 0.01 0.00 0.09 0.00 0.00 40.66 40.86 3ise h LEU 19 CO -0.02 0.06 -0.73 0.40 0.09 0.00 0.00 178.44 178.25 3ise h ILE 20 N 0.11 1.29 -0.19 1.22 2.04 -0.91 -3.23 117.51 117.84 3ise h ILE 20 Ca 0.11 -1.93 -0.01 0.00 1.00 0.00 0.00 64.86 64.03 3ise h ILE 20 Cb 0.29 1.97 -0.01 0.00 -0.74 0.00 0.00 36.82 38.33 3ise h ILE 20 CO -0.01 0.61 0.08 0.00 0.00 0.00 0.00 178.15 178.83 3ise h ALA 21 N 0.55 0.24 -0.23 1.87 0.00 -0.23 -1.43 119.26 120.04 3ise h ALA 21 Ca -0.05 -0.11 0.06 0.00 0.00 0.00 0.00 54.91 54.82 3ise h ALA 21 Cb 1.36 -0.07 -0.06 0.00 0.00 0.00 0.00 17.79 19.01 3ise h ALA 21 CO 0.15 -0.17 -0.17 0.82 0.00 0.00 0.00 179.25 179.88 3ise h ILE 22 N 0.15 0.52 -0.36 0.00 2.04 -0.86 0.74 117.51 119.73 3ise h ILE 22 Ca 0.06 0.00 -0.17 0.00 1.00 0.00 0.00 64.86 65.76 3ise h ILE 22 Cb 0.17 0.52 -0.00 0.00 -0.74 0.00 0.00 36.82 36.76 3ise h ILE 22 CO -0.01 0.00 -0.43 0.78 0.00 0.00 0.00 178.15 178.50 3ise h ASN 23 N -0.17 0.99 -0.08 1.72 4.21 -1.56 -0.94 115.58 119.75 3ise h ASN 23 Ca 0.13 -0.47 -0.02 0.00 1.21 0.00 0.00 56.30 57.15 3ise h ASN 23 Cb 0.37 -0.28 -0.00 0.00 -1.12 0.00 0.00 38.32 37.28 3ise h ASN 23 CO -0.33 1.28 -0.03 -0.61 -1.29 0.00 0.00 177.43 176.44 3ise h GLN 24 N 0.74 0.17 -0.19 0.81 4.15 -0.82 0.35 115.11 120.31 3ise h GLN 24 Ca 0.05 -0.07 -0.04 0.00 0.77 0.00 0.00 58.65 59.36 3ise h GLN 24 Cb 1.03 -0.01 -0.01 0.00 0.21 0.00 0.00 27.48 28.70 3ise h GLN 24 CO 0.10 0.51 -0.06 1.88 -1.93 0.00 0.00 178.83 179.33 3ise h TYR 25 N -0.19 0.30 -0.04 3.99 0.05 0.46 -1.08 116.97 120.47 3ise h TYR 25 Ca 0.02 -0.03 -0.10 0.00 0.05 0.00 0.00 58.73 58.67 3ise h TYR 25 Cb 0.45 -0.09 0.01 0.00 1.01 0.00 0.00 36.73 38.11 3ise h TYR 25 CO 0.06 0.37 -0.37 0.35 -1.05 0.00 0.00 178.16 177.52 3ise h PHE 26 N 0.29 0.45 -0.44 4.88 3.04 -0.94 -1.42 116.94 122.78 3ise h PHE 26 Ca 0.06 -0.22 0.01 0.00 3.98 0.00 0.00 57.97 61.81 3ise h PHE 26 Cb 0.30 -0.06 -0.03 0.00 2.56 0.00 0.00 35.95 38.72 3ise h PHE 26 CO 0.01 0.99 0.28 1.25 -2.02 0.00 0.00 178.31 178.81 3ise h LEU 27 N -0.22 0.47 -0.71 0.59 5.85 -0.83 -1.78 115.31 118.68 3ise h LEU 27 Ca -0.04 -0.00 0.08 0.00 0.84 0.00 0.00 57.88 58.76 3ise h LEU 27 Cb 1.06 -0.11 -0.06 0.00 0.37 0.00 0.00 40.66 41.92 3ise h LEU 27 CO 0.07 0.34 0.38 0.45 -0.34 0.00 0.00 178.44 179.34 3ise h HIS 28 N 0.56 0.69 -0.49 1.25 3.86 -1.16 -0.49 115.15 119.36 3ise h HIS 28 Ca 0.17 0.03 0.04 0.00 -1.16 0.00 0.00 60.37 59.44 3ise h HIS 28 Cb -0.03 -0.20 -0.04 0.00 1.06 0.00 0.00 27.41 28.20 3ise h HIS 28 CO -0.06 0.29 0.26 1.03 0.86 0.00 0.00 177.93 180.31 3ise h SER 29 N 0.66 0.40 0.70 2.45 0.87 -0.53 -0.95 113.55 117.16 3ise h SER 29 Ca 0.34 0.02 -0.11 0.00 -1.23 0.00 0.00 61.79 60.81 3ise h SER 29 Cb 0.29 -0.06 -0.02 0.00 -0.44 0.00 0.00 62.40 62.18 3ise h SER 29 CO -0.23 0.28 -0.51 0.03 -0.53 0.00 0.00 176.83 175.87 3ise h ARG 30 N 0.52 0.00 -0.18 2.24 -0.00 -0.52 -1.03 114.38 115.41 3ise h ARG 30 Ca 0.21 0.00 -0.05 0.00 -0.50 0.00 0.00 59.98 59.63 3ise h ARG 30 Cb 0.09 0.00 -0.00 0.00 0.00 0.00 0.00 29.97 30.05 3ise h ARG 30 CO -0.13 0.51 -0.10 0.52 0.00 0.00 0.00 179.97 180.76 3ise h MET 31 N 0.00 0.38 -0.73 0.04 2.86 -0.69 -0.91 114.93 115.89 3ise h MET 31 Ca -0.01 -0.18 -0.02 0.00 -2.06 0.00 0.00 59.70 57.44 3ise h MET 31 Cb 0.99 -0.01 -0.03 0.00 0.06 0.00 0.00 31.60 32.61 3ise h MET 31 CO 0.07 0.70 0.40 -1.49 1.06 0.00 0.00 176.91 177.64 3ise h TRP 32 N 0.06 1.01 -0.75 -0.22 6.55 -0.95 -1.32 115.95 120.32 3ise h TRP 32 Ca 0.04 -0.03 -0.01 0.00 0.95 0.00 0.00 58.89 59.84 3ise h TRP 32 Cb 0.60 -0.32 -0.04 0.00 -0.86 0.00 0.00 29.16 28.54 3ise h TRP 32 CO 0.07 0.72 0.44 -0.91 -1.05 0.00 0.00 178.44 177.70 3ise h ASN 33 N 1.01 0.92 -0.41 -3.49 -0.26 -1.06 -0.38 115.58 111.92 3ise h ASN 33 Ca 0.26 -0.08 -0.04 0.00 -0.56 0.00 0.00 56.30 55.88 3ise h ASN 33 Cb 0.05 -0.23 -0.02 0.00 -1.06 0.00 0.00 38.32 37.05 3ise h ASN 33 CO -0.04 0.73 0.14 -0.78 -1.06 0.00 0.00 177.43 176.42 3ise h ASP 34 N 1.04 0.64 1.27 5.81 3.58 -0.73 -1.96 116.42 126.06 3ise h ASP 34 Ca 0.27 -0.09 0.00 0.00 0.42 0.00 0.00 57.03 57.63 3ise h ASP 34 Cb -0.00 -0.16 0.00 0.00 1.72 0.00 0.00 39.33 40.88 3ise h ASP 34 CO -0.05 0.62 0.00 0.79 -2.88 0.00 0.00 179.24 177.72 3ise n TRP 35 N -4.32 0.57 -0.25 0.28 8.01 -0.54 -4.92 117.44 116.28 3ise n TRP 35 Ca 0.03 0.17 0.00 0.00 -1.31 0.00 0.00 57.50 56.39 3ise n TRP 35 Cb 0.19 -0.77 0.00 0.00 -2.01 0.00 0.00 31.31 28.72 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 0.87 3.08 6.99 0.00 -0.40 -5.01 105.19 112.04 3ise n GLY 36 Ca 0.06 -0.10 -0.43 0.00 0.00 0.00 0.00 46.02 45.54 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 6.21 0.21 0.99 4.77 -0.29 -4.53 117.00 124.36 3ise n LEU 37 Ca 0.00 -4.99 0.14 0.00 -0.03 0.00 0.00 56.01 51.13 3ise n LEU 37 Cb 0.00 -1.39 0.39 0.00 -2.33 0.00 0.00 43.42 40.09 3ise n LEU 37 CO 0.00 1.47 0.88 0.11 -1.33 0.00 0.00 177.39 178.53 3ise h LYS 38 N 5.88 0.00 0.00 3.23 1.57 -1.02 0.32 116.57 126.55 3ise h LYS 38 Ca 0.25 0.00 -0.19 0.00 -1.87 0.00 0.00 60.65 58.84 3ise h LYS 38 Cb 0.69 0.00 0.02 0.00 0.08 0.00 0.00 32.23 33.01 3ise h LYS 38 CO 1.33 0.00 -0.74 -0.09 -0.57 0.00 0.00 179.45 179.38 3ise h ARG 39 N 0.00 0.50 -0.74 3.15 2.43 -1.46 -1.06 114.38 117.21 3ise h ARG 39 Ca 0.00 -0.54 0.02 0.00 -0.81 0.00 0.00 59.98 58.65 3ise h ARG 39 Cb 0.75 0.15 -0.04 0.00 -0.42 0.00 0.00 29.97 30.42 3ise h ARG 39 CO 0.00 1.18 0.48 -0.07 -1.51 0.00 0.00 179.97 180.04 3ise h LEU 40 N 0.04 0.80 -0.70 3.80 3.38 -1.62 -1.98 115.31 119.04 3ise h LEU 40 Ca -0.09 -0.01 0.10 0.00 0.09 0.00 0.00 57.88 57.96 3ise h LEU 40 Cb 1.44 -0.19 -0.07 0.00 0.09 0.00 0.00 40.66 41.93 3ise h LEU 40 CO 0.15 0.57 0.33 1.23 0.09 0.00 0.00 178.44 180.80 3ise h GLY 41 N 0.95 1.04 0.87 0.83 0.00 -0.80 -0.12 103.07 105.84 3ise h GLY 41 Ca 0.28 -0.20 -0.15 0.00 0.00 0.00 0.00 47.33 47.26 3ise h GLY 41 CO -0.09 0.03 -0.54 0.00 0.00 0.00 0.00 176.54 175.94 3ise h ALA 42 N 1.44 0.17 0.44 3.60 0.00 -1.10 -1.42 119.26 122.38 3ise h ALA 42 Ca 0.35 -0.53 -0.02 0.00 0.00 0.00 0.00 54.91 54.71 3ise h ALA 42 Cb 0.40 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.20 3ise h ALA 42 CO -0.29 0.38 -0.21 1.25 0.00 0.00 0.00 179.25 180.38 3ise h HIS 43 N 0.07 -0.55 -0.75 0.00 6.17 -1.26 -2.19 115.15 116.65 3ise h HIS 43 Ca -0.05 -0.01 0.11 0.00 0.71 0.00 0.00 60.37 61.13 3ise h HIS 43 Cb 1.20 0.18 -0.05 0.00 2.52 0.00 0.00 27.41 31.26 3ise h HIS 43 CO 0.12 -0.34 0.49 1.49 0.71 0.00 0.00 177.93 180.41 3ise h GLU 44 N -0.60 0.57 -0.61 5.26 4.57 -0.97 0.33 114.58 123.13 3ise h GLU 44 Ca -0.06 -0.03 -0.04 0.00 -1.18 0.00 0.00 59.36 58.04 3ise h GLU 44 Cb 0.46 -0.13 -0.03 0.00 -0.16 0.00 0.00 28.75 28.89 3ise h GLU 44 CO 0.10 0.38 0.21 -0.92 -1.18 0.00 0.00 179.01 177.60 3ise h TYR 45 N 0.58 0.92 -0.06 0.92 3.20 -1.07 -0.85 116.97 120.62 3ise h TYR 45 Ca 0.35 -0.07 -0.17 0.00 3.14 0.00 0.00 58.73 61.99 3ise h TYR 45 Cb 0.58 -0.28 -0.01 0.00 1.54 0.00 0.00 36.73 38.57 3ise h TYR 45 CO -0.00 0.73 -0.69 0.45 -1.64 0.00 0.00 178.16 177.00 3ise h HIS 46 N 0.89 0.36 -0.54 -3.82 3.86 0.20 -2.14 115.15 113.96 3ise h HIS 46 Ca 0.20 -0.16 0.01 0.00 -1.16 0.00 0.00 60.37 59.27 3ise h HIS 46 Cb 0.22 -0.06 -0.03 0.00 1.06 0.00 0.00 27.41 28.60 3ise h HIS 46 CO 0.02 0.88 0.34 0.93 0.86 0.00 0.00 177.93 180.96 3ise h GLU 47 N 0.19 0.68 0.40 2.45 4.39 -0.48 -0.25 114.58 121.95 3ise h GLU 47 Ca -0.02 -0.04 -0.02 0.00 0.34 0.00 0.00 59.36 59.62 3ise h GLU 47 Cb 1.24 -0.15 0.00 0.00 -0.10 0.00 0.00 28.75 29.75 3ise h GLU 47 CO 0.11 0.45 -0.19 1.03 -1.16 0.00 0.00 179.01 179.25 3ise h SER 48 N 0.70 -0.45 -0.53 1.42 0.87 -0.96 -2.28 113.55 112.32 3ise h SER 48 Ca 0.20 -0.02 0.10 0.00 -1.23 0.00 0.00 61.79 60.85 3ise h SER 48 Cb -0.04 0.12 -0.09 0.00 -0.44 0.00 0.00 62.40 61.94 3ise h SER 48 CO -0.06 -0.28 -0.01 0.40 -0.53 0.00 0.00 176.83 176.36 3ise h ILE 49 N -0.60 0.57 -0.78 2.23 1.08 -1.25 0.31 117.51 119.08 3ise h ILE 49 Ca -0.05 -0.04 0.14 0.00 -0.39 0.00 0.00 64.86 64.51 3ise h ILE 49 Cb 0.45 0.45 -0.09 0.00 -3.07 0.00 0.00 36.82 34.56 3ise h ILE 49 CO 0.09 0.02 0.36 -0.78 -0.69 0.00 0.00 178.15 177.15 3ise h ASP 50 N 0.11 0.39 -0.45 1.72 3.58 -0.87 -0.09 116.42 120.81 3ise h ASP 50 Ca 0.27 0.10 -0.10 0.00 0.42 0.00 0.00 57.03 57.72 3ise h ASP 50 Cb 0.41 0.04 -0.02 0.00 1.72 0.00 0.00 39.33 41.49 3ise h ASP 50 CO -0.45 0.17 -0.08 -0.33 -2.88 0.00 0.00 179.24 175.66 3ise h GLU 51 N 0.53 0.91 0.00 0.28 4.39 -0.68 -2.25 114.58 117.76 3ise h GLU 51 Ca 0.42 -0.31 -0.01 0.00 0.34 0.00 0.00 59.36 59.81 3ise h GLU 51 Cb 0.60 -0.07 -0.00 0.00 -0.10 0.00 0.00 28.75 29.18 3ise h GLU 51 CO -0.37 0.96 -0.03 0.52 -1.16 0.00 0.00 179.01 178.92 3ise h MET 52 N 0.82 0.00 0.00 2.33 2.86 0.86 -0.51 114.93 121.30 3ise h MET 52 Ca 0.14 0.00 -0.14 0.00 -2.06 0.00 0.00 59.70 57.64 3ise h MET 52 Cb 0.60 0.00 -0.02 0.00 0.06 0.00 0.00 31.60 32.24 3ise h MET 52 CO 0.04 0.03 -0.72 0.87 1.06 0.00 0.00 176.91 178.19 3ise h LYS 53 N 0.00 0.00 0.16 1.72 1.57 -1.00 -2.79 116.57 116.23 3ise h LYS 53 Ca -0.00 0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 58.77 3ise h LYS 53 Cb 0.06 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.37 3ise h LYS 53 CO 0.00 0.61 -0.08 0.45 -0.57 0.00 0.00 179.45 179.86 3ise h HIS 54 N 0.00 -0.20 -0.98 -1.35 3.86 -0.69 -2.56 115.15 113.24 3ise h HIS 54 Ca -0.02 -0.00 0.28 0.00 -1.16 0.00 0.00 60.37 59.46 3ise h HIS 54 Cb 1.51 0.07 -0.14 0.00 1.06 0.00 0.00 27.41 29.91 3ise h HIS 54 CO 0.00 0.08 0.52 0.00 0.86 0.00 0.00 177.93 179.38 3ise h ALA 55 N 0.32 1.77 -0.46 2.45 0.00 -1.18 -0.76 119.26 121.41 3ise h ALA 55 Ca -0.02 0.17 -0.07 0.00 0.00 0.00 0.00 54.91 54.99 3ise h ALA 55 Cb 0.36 0.13 -0.02 0.00 0.00 0.00 0.00 17.79 18.27 3ise h ALA 55 CO 0.04 -0.44 0.01 0.22 0.00 0.00 0.00 179.25 179.08 3ise h ASP 56 N 0.40 0.78 0.25 0.00 3.58 -1.30 -1.55 116.42 118.58 3ise h ASP 56 Ca 0.67 -0.30 -0.12 0.00 0.42 0.00 0.00 57.03 57.70 3ise h ASP 56 Cb 1.40 -0.21 -0.01 0.00 1.72 0.00 0.00 39.33 42.23 3ise h ASP 56 CO -0.56 0.88 -0.46 0.11 -2.88 0.00 0.00 179.24 176.33 3ise h LYS 57 N 0.64 0.26 -0.33 0.28 1.79 -0.76 -2.10 116.57 116.34 3ise h LYS 57 Ca 0.13 -0.14 -0.14 0.00 -2.18 0.00 0.00 60.65 58.33 3ise h LYS 57 Cb 0.48 0.01 -0.01 0.00 -1.58 0.00 0.00 32.23 31.13 3ise h LYS 57 CO 0.02 0.67 -0.32 -0.07 -1.08 0.00 0.00 179.45 178.67 3ise h LEU 58 N 0.21 0.86 -1.02 2.94 3.38 -0.97 -2.13 115.31 118.58 3ise h LEU 58 Ca 0.01 -0.46 -0.04 0.00 0.09 0.00 0.00 57.88 57.47 3ise h LEU 58 Cb 0.90 -0.24 -0.03 0.00 0.09 0.00 0.00 40.66 41.38 3ise h LEU 58 CO 0.07 1.15 0.21 0.40 0.09 0.00 0.00 178.44 180.36 3ise h ILE 59 N 0.59 1.23 -0.36 1.22 2.04 -1.13 -1.34 117.51 119.76 3ise h ILE 59 Ca 0.05 -0.76 -0.14 0.00 1.00 0.00 0.00 64.86 65.02 3ise h ILE 59 Cb 0.90 0.54 -0.01 0.00 -0.74 0.00 0.00 36.82 37.51 3ise h ILE 59 CO 0.08 0.30 -0.30 -0.33 0.00 0.00 0.00 178.15 177.90 3ise h GLU 60 N 0.89 0.85 -0.11 2.37 5.08 -1.22 -2.34 114.58 120.08 3ise h GLU 60 Ca 0.20 -0.42 -0.02 0.00 -1.00 0.00 0.00 59.36 58.12 3ise h GLU 60 Cb 0.23 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.48 3ise h GLU 60 CO -0.01 1.06 -0.00 -0.09 -1.00 0.00 0.00 179.01 178.97 3ise h ARG 61 N 0.64 0.20 -0.04 2.33 9.65 -1.24 -0.05 114.38 125.87 3ise h ARG 61 Ca 0.07 -0.06 0.03 0.00 -1.10 0.00 0.00 59.98 58.91 3ise h ARG 61 Cb 0.88 -0.02 -0.06 0.00 -1.39 0.00 0.00 29.97 29.38 3ise h ARG 61 CO 0.08 0.45 -0.47 0.82 2.80 0.00 0.00 179.97 183.65 3ise h ILE 62 N -0.08 0.09 -0.50 1.20 2.04 -1.30 -0.14 117.51 118.82 3ise h ILE 62 Ca 0.03 0.00 0.06 0.00 1.00 0.00 0.00 64.86 65.95 3ise h ILE 62 Cb 0.37 0.09 -0.03 0.00 -0.74 0.00 0.00 36.82 36.51 3ise h ILE 62 CO 0.01 0.00 0.33 -0.07 0.00 0.00 0.00 178.15 178.42 3ise h LEU 63 N -0.59 0.39 -0.51 1.44 4.07 -1.31 0.24 115.31 119.03 3ise h LEU 63 Ca 0.04 0.00 -0.16 0.00 0.08 0.00 0.00 57.88 57.84 3ise h LEU 63 Cb 0.67 -0.08 -0.01 0.00 1.08 0.00 0.00 40.66 42.33 3ise h LEU 63 CO -0.36 0.26 -0.58 0.15 -1.08 0.00 0.00 178.44 176.83 3ise h PHE 64 N 0.44 0.66 0.00 1.13 3.57 -0.21 -1.60 116.94 120.92 3ise h PHE 64 Ca 0.21 -0.24 0.00 0.00 3.53 0.00 0.00 57.97 61.47 3ise h PHE 64 Cb 0.29 -0.12 0.00 0.00 2.79 0.00 0.00 35.95 38.91 3ise h PHE 64 CO -0.00 0.97 0.00 1.28 -2.23 0.00 0.00 178.31 178.33 3ise n LEU 65 N -3.94 0.81 -1.82 0.59 4.77 0.01 -4.83 117.00 112.59 3ise n LEU 65 Ca -0.03 -0.40 -0.18 0.00 -0.03 0.00 0.00 56.01 55.36 3ise n LEU 65 Cb 0.62 -0.40 -0.06 0.00 -2.33 0.00 0.00 43.42 41.25 3ise n LEU 65 CO 0.47 0.20 -0.20 -0.62 -1.33 0.00 0.00 177.39 175.92 3ise n GLU 66 N 0.03 -1.55 -1.17 3.23 1.02 -0.60 -4.17 120.64 117.43 3ise n GLU 66 Ca 0.00 1.02 -0.03 0.00 -0.02 0.00 0.00 57.16 58.13 3ise n GLU 66 Cb 0.20 -5.47 0.01 0.00 -0.02 0.00 0.00 31.44 26.17 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 -0.54 1.45 3.10 0.62 0.00 -0.83 -5.00 105.19 104.00 3ise n GLY 67 Ca -0.20 -2.07 -0.33 0.00 0.00 0.00 0.00 46.02 43.42 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 3.15 0.18 0.99 1.43 -1.26 -4.42 118.68 118.75 3ise s LEU 68 Ca 0.11 -1.16 -0.31 0.00 -1.03 0.00 0.00 54.13 51.74 3ise s LEU 68 Cb -0.01 -1.56 -0.10 0.00 0.03 0.00 0.00 46.19 44.56 3ise s LEU 68 CO 0.07 -0.14 1.50 -2.84 0.23 0.00 0.00 176.35 175.17 3ise s PRO 69 N 1.18 4.25 -0.55 1.29 0.02 -1.26 -4.98 135.00 134.95 3ise s PRO 69 Ca -0.04 2.29 -0.17 0.00 0.02 0.00 0.00 61.00 63.10 3ise s PRO 69 Cb -0.18 -3.16 0.12 0.00 0.02 0.00 0.00 34.50 31.30 3ise s PRO 69 CO -0.06 -0.53 0.55 1.21 -0.33 0.00 0.00 177.00 177.83 3ise s ASN 70 N 0.93 6.19 0.00 2.53 3.84 -1.26 -4.84 114.94 122.33 3ise s ASN 70 Ca 0.66 -1.66 0.22 0.00 0.21 0.00 0.00 52.86 52.29 3ise s ASN 70 Cb -0.42 -2.23 0.11 0.00 -0.55 0.00 0.00 41.25 38.16 3ise s ASN 70 CO 0.34 -0.91 1.15 0.18 -2.79 0.00 0.00 177.10 175.07 3ise n LEU 71 N 5.52 2.55 0.06 3.21 4.32 -1.26 -4.54 117.00 126.87 3ise n LEU 71 Ca -0.13 -0.92 -0.13 0.00 -0.02 0.00 0.00 56.01 54.81 3ise n LEU 71 Cb 0.41 0.00 -0.14 0.00 -1.62 0.00 0.00 43.42 42.07 3ise n LEU 71 CO 0.55 0.44 -0.16 -0.61 -1.22 0.00 0.00 177.39 176.39 3ise h GLN 72 N 3.69 0.16 -5.86 3.23 5.75 -2.02 -3.44 115.11 116.61 3ise h GLN 72 Ca 0.00 -0.28 -0.58 0.00 -0.15 0.00 0.00 58.65 57.64 3ise h GLN 72 Cb 0.86 0.10 -0.08 0.00 1.07 0.00 0.00 27.48 29.43 3ise h GLN 72 CO 0.00 1.04 0.31 -0.51 -2.65 0.00 0.00 178.83 177.02 3ise s ASP 73 N -6.85 6.88 -0.28 -0.69 1.01 -1.26 -5.03 116.67 110.45 3ise s ASP 73 Ca -0.05 1.08 -0.01 0.00 0.71 0.00 0.00 52.55 54.28 3ise s ASP 73 Cb 0.08 -2.42 0.05 0.00 1.01 0.00 0.00 42.92 41.63 3ise s ASP 73 CO 0.85 -0.36 -0.04 -0.22 0.21 0.00 0.00 175.17 175.61 3ise s LEU 74 N 2.07 3.62 0.00 1.23 2.96 -1.26 -4.93 118.68 122.37 3ise s LEU 74 Ca 0.36 -1.19 0.00 0.00 -0.22 0.00 0.00 54.13 53.07 3ise s LEU 74 Cb -0.16 -1.67 0.00 0.00 0.50 0.00 0.00 46.19 44.86 3ise s LEU 74 CO 0.12 -0.21 0.00 0.61 -1.32 0.00 0.00 176.35 175.55 3ise n GLY 75 N 4.60 -2.25 3.55 7.98 0.00 -1.26 -4.91 105.19 112.89 3ise n GLY 75 Ca -0.14 -0.75 -0.41 0.00 0.00 0.00 0.00 46.02 44.72 3ise n GLY 75 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3ise s LYS 76 N -1.45 3.57 0.05 1.61 2.47 -1.26 -4.97 119.74 119.75 3ise s LYS 76 Ca 0.00 -0.29 -0.31 0.00 -1.56 0.00 0.00 55.97 53.81 3ise s LYS 76 Cb 0.00 -3.82 -0.06 0.00 -1.46 0.00 0.00 37.83 32.50 3ise s LYS 76 CO 0.00 -0.61 1.28 -0.51 0.16 0.00 0.00 175.35 175.67 3ise s LEU 77 N 2.23 4.35 -0.80 5.43 1.02 -1.26 -4.98 118.68 124.67 3ise s LEU 77 Ca 0.16 2.07 -0.15 0.00 0.02 0.00 0.00 54.13 56.23 3ise s LEU 77 Cb -0.16 -3.57 0.19 0.00 0.02 0.00 0.00 46.19 42.66 3ise s LEU 77 CO 0.13 -0.57 0.80 -0.76 0.02 0.00 0.00 176.35 175.97 3ise s LEU 78 N 1.45 6.29 -0.29 1.79 1.43 -1.26 -5.03 118.68 123.06 3ise s LEU 78 Ca 0.60 -2.39 -0.11 0.00 -1.03 0.00 0.00 54.13 51.21 3ise s LEU 78 Cb -0.31 -2.25 -0.04 0.00 0.03 0.00 0.00 46.19 43.62 3ise s LEU 78 CO 0.28 -0.73 0.17 -0.63 0.23 0.00 0.00 176.35 175.67 3ise s ILE 79 N 0.96 5.09 0.93 -0.59 -1.09 -1.26 -4.70 121.20 120.54 3ise s ILE 79 Ca 0.19 0.01 -0.15 0.00 -2.23 0.00 0.00 60.65 58.47 3ise s ILE 79 Cb -0.12 -3.46 0.17 0.00 -1.58 0.00 0.00 42.46 37.48 3ise s ILE 79 CO -0.07 0.21 1.29 -0.83 -1.23 0.00 0.00 174.94 174.32 3ise s GLY 80 N 1.72 1.74 -0.08 6.18 0.00 -1.26 -4.99 107.32 110.63 3ise s GLY 80 Ca 0.07 -1.09 0.11 0.00 0.00 0.00 0.00 44.72 43.81 3ise s GLY 80 CO 0.09 -0.38 1.10 -1.84 0.00 0.00 0.00 173.10 172.08 3ise n GLU 81 N -3.67 0.71 -3.52 2.90 0.28 -1.26 -4.83 120.64 111.25 3ise n GLU 81 Ca 0.14 -1.98 -0.09 0.00 -0.16 0.00 0.00 57.16 55.06 3ise n GLU 81 Cb 0.60 -1.00 -0.02 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 -2.11 -0.41 0.27 -1.84 2.20 -1.26 -5.04 114.94 106.75 3ise s ASN 82 Ca 0.20 -0.07 0.01 0.00 -0.94 0.00 0.00 52.86 52.06 3ise s ASN 82 Cb 0.19 0.49 0.63 0.00 -2.00 0.00 0.00 41.25 40.55 3ise s ASN 82 CO -0.01 -0.81 1.71 0.74 -2.94 0.00 0.00 177.10 175.79 3ise h THR 83 N 2.00 0.54 -0.29 0.54 2.02 -1.99 -1.32 112.91 114.42 3ise h THR 83 Ca -0.26 -0.15 -0.04 0.00 0.77 0.00 0.00 66.41 66.73 3ise h THR 83 Cb 1.27 0.08 -0.01 0.00 -1.74 0.00 0.00 68.15 67.74 3ise h THR 83 CO 0.32 0.08 0.02 -0.61 0.37 0.00 0.00 175.52 175.70 3ise h GLN 84 N 0.43 0.49 -0.58 6.66 4.15 -2.00 -2.27 115.11 121.99 3ise h GLN 84 Ca 0.51 -0.15 -0.05 0.00 0.77 0.00 0.00 58.65 59.73 3ise h GLN 84 Cb 0.89 -0.05 -0.03 0.00 0.21 0.00 0.00 27.48 28.50 3ise h GLN 84 CO -0.48 0.63 0.16 0.93 -1.93 0.00 0.00 178.83 178.14 3ise h GLU 85 N 0.30 0.88 -0.22 1.69 5.08 -1.78 -2.72 114.58 117.81 3ise h GLU 85 Ca 0.08 -0.17 -0.03 0.00 -1.00 0.00 0.00 59.36 58.24 3ise h GLU 85 Cb 0.39 -0.14 -0.01 0.00 0.50 0.00 0.00 28.75 29.50 3ise h GLU 85 CO 0.01 0.77 0.02 0.52 -1.00 0.00 0.00 179.01 179.33 3ise h MET 86 N 0.85 0.37 -0.30 2.33 2.86 -1.11 0.45 114.93 120.39 3ise h MET 86 Ca 0.19 -0.11 0.04 0.00 -2.06 0.00 0.00 59.70 57.76 3ise h MET 86 Cb 0.28 -0.04 -0.04 0.00 0.06 0.00 0.00 31.60 31.86 3ise h MET 86 CO -0.01 0.54 0.07 -0.07 1.06 0.00 0.00 176.91 178.51 3ise h LEU 87 N 0.15 0.03 -0.45 1.22 3.38 -1.38 0.12 115.31 118.39 3ise h LEU 87 Ca 0.06 0.04 0.02 0.00 0.09 0.00 0.00 57.88 58.10 3ise h LEU 87 Cb 0.36 0.06 -0.03 0.00 0.09 0.00 0.00 40.66 41.14 3ise h LEU 87 CO 0.01 0.05 0.26 -0.61 0.09 0.00 0.00 178.44 178.24 3ise h GLN 88 N 0.18 0.50 -0.40 1.13 5.75 -1.20 -0.08 115.11 120.98 3ise h GLN 88 Ca 0.14 -0.03 0.01 0.00 -0.15 0.00 0.00 58.65 58.62 3ise h GLN 88 Cb 0.14 -0.11 -0.02 0.00 1.07 0.00 0.00 27.48 28.56 3ise h GLN 88 CO -0.18 0.33 0.26 0.00 -2.65 0.00 0.00 178.83 176.59 3ise h ASP 90 N 0.52 0.60 0.10 0.00 3.32 -0.33 -1.78 116.42 118.85 3ise h ASP 90 Ca 0.15 -0.00 -0.00 0.00 0.02 0.00 0.00 57.03 57.20 3ise h ASP 90 Cb -0.04 -0.13 0.00 0.00 0.22 0.00 0.00 39.33 39.38 3ise h ASP 90 CO -0.05 0.40 -0.05 0.25 -1.72 0.00 0.00 179.24 178.08 3ise h LEU 91 N 0.69 -0.11 -0.34 1.55 5.85 0.23 -2.31 115.31 120.86 3ise h LEU 91 Ca 0.27 -0.43 0.08 0.00 0.84 0.00 0.00 57.88 58.64 3ise h LEU 91 Cb 0.18 0.03 -0.08 0.00 0.37 0.00 0.00 40.66 41.16 3ise h LEU 91 CO -0.08 0.41 -0.23 0.78 -0.34 0.00 0.00 178.44 178.98 3ise h ASN 92 N -0.68 -0.76 -0.91 1.25 2.35 0.06 -0.72 115.58 116.17 3ise h ASN 92 Ca -0.01 0.15 0.18 0.00 -0.55 0.00 0.00 56.30 56.07 3ise h ASN 92 Cb 0.53 0.38 -0.07 0.00 0.05 0.00 0.00 38.32 39.21 3ise h ASN 92 CO 0.02 -0.26 0.59 0.25 -1.65 0.00 0.00 177.43 176.38 3ise h LEU 93 N -0.19 0.52 0.00 1.61 5.85 -1.36 -2.40 115.31 119.33 3ise h LEU 93 Ca 0.17 0.05 -0.20 0.00 0.84 0.00 0.00 57.88 58.74 3ise h LEU 93 Cb 0.45 -0.05 -0.03 0.00 0.37 0.00 0.00 40.66 41.41 3ise h LEU 93 CO -0.45 0.22 -1.07 -0.33 -0.34 0.00 0.00 178.44 176.47 3ise h GLU 94 N 0.52 0.00 -0.53 1.25 4.39 -0.67 -1.75 114.58 117.79 3ise h GLU 94 Ca 0.47 0.00 -0.10 0.00 0.34 0.00 0.00 59.36 60.07 3ise h GLU 94 Cb 1.01 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 29.64 3ise h GLU 94 CO -0.21 0.70 -0.06 -0.07 -1.16 0.00 0.00 179.01 178.21 3ise h LEU 95 N 0.00 0.97 -0.13 1.33 3.38 -0.82 -2.19 115.31 117.85 3ise h LEU 95 Ca -0.08 -0.33 -0.04 0.00 0.09 0.00 0.00 57.88 57.52 3ise h LEU 95 Cb 1.70 -0.26 -0.00 0.00 0.09 0.00 0.00 40.66 42.19 3ise h LEU 95 CO 0.09 1.07 -0.08 0.50 0.09 0.00 0.00 178.44 180.11 3ise h LYS 96 N 0.85 0.28 -0.55 1.13 1.63 -1.50 -2.36 116.57 116.05 3ise h LYS 96 Ca 0.14 -0.13 0.15 0.00 -0.85 0.00 0.00 60.65 59.96 3ise h LYS 96 Cb 0.61 -0.00 -0.02 0.00 -0.60 0.00 0.00 32.23 32.21 3ise h LYS 96 CO 0.04 0.64 0.39 0.00 -3.45 0.00 0.00 179.45 177.07 3ise h ALA 97 N 0.64 2.46 -0.02 5.00 0.00 -1.33 -1.69 119.26 124.31 3ise h ALA 97 Ca 0.03 -0.02 -0.20 0.00 0.00 0.00 0.00 54.91 54.72 3ise h ALA 97 Cb 0.57 0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.38 3ise h ALA 97 CO 0.02 -0.61 -0.84 1.15 0.00 0.00 0.00 179.25 178.97 3ise h THR 98 N 0.05 1.44 -0.26 0.00 2.02 -1.24 -1.86 112.91 113.05 3ise h THR 98 Ca 0.26 -2.43 -0.12 0.00 0.77 0.00 0.00 66.41 64.90 3ise h THR 98 Cb 0.98 2.35 -0.00 0.00 -1.74 0.00 0.00 68.15 69.74 3ise h THR 98 CO -0.01 0.72 -0.29 0.50 0.37 0.00 0.00 175.52 176.80 3ise h LYS 99 N 0.18 0.66 -0.04 6.66 3.64 -0.78 -2.79 116.57 124.11 3ise h LYS 99 Ca -0.05 -0.36 -0.15 0.00 -1.27 0.00 0.00 60.65 58.82 3ise h LYS 99 Cb 1.45 0.02 -0.01 0.00 -0.41 0.00 0.00 32.23 33.27 3ise h LYS 99 CO 0.14 0.97 -0.64 -0.44 -2.27 0.00 0.00 179.45 177.20 3ise h ASP 100 N 0.39 0.18 -0.27 4.20 3.32 -1.48 -2.43 116.42 120.33 3ise h ASP 100 Ca 0.04 -0.11 -0.01 0.00 0.02 0.00 0.00 57.03 56.97 3ise h ASP 100 Cb 0.86 -0.05 -0.01 0.00 0.22 0.00 0.00 39.33 40.35 3ise h ASP 100 CO 0.07 0.77 0.12 0.25 -1.72 0.00 0.00 179.24 178.73 3ise h LEU 101 N 0.11 0.36 -0.43 1.55 5.85 -1.36 -0.08 115.31 121.32 3ise h LEU 101 Ca -0.01 -0.15 -0.01 0.00 0.84 0.00 0.00 57.88 58.55 3ise h LEU 101 Cb 1.15 -0.09 -0.02 0.00 0.37 0.00 0.00 40.66 42.07 3ise h LEU 101 CO 0.09 0.41 0.22 0.03 -0.34 0.00 0.00 178.44 178.85 3ise h ARG 102 N 0.29 0.62 -0.54 1.25 3.08 -1.37 -1.80 114.38 115.91 3ise h ARG 102 Ca 0.09 -0.08 0.04 0.00 0.07 0.00 0.00 59.98 60.10 3ise h ARG 102 Cb 0.15 -0.11 -0.04 0.00 0.08 0.00 0.00 29.97 30.04 3ise h ARG 102 CO -0.01 0.52 0.30 0.93 -1.07 0.00 0.00 179.97 180.63 3ise h GLU 103 N 0.56 0.56 0.00 0.04 5.08 -1.15 -1.33 114.58 118.34 3ise h GLU 103 Ca 0.15 -0.03 -0.07 0.00 -1.00 0.00 0.00 59.36 58.41 3ise h GLU 103 Cb 0.10 -0.13 -0.01 0.00 0.50 0.00 0.00 28.75 29.21 3ise h GLU 103 CO -0.02 0.37 -0.32 0.00 -1.00 0.00 0.00 179.01 178.03 3ise h ALA 104 N 1.27 1.39 -0.38 3.43 0.00 -0.78 -2.76 119.26 121.44 3ise h ALA 104 Ca 0.23 -0.29 -0.12 0.00 0.00 0.00 0.00 54.91 54.73 3ise h ALA 104 Cb 0.11 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 17.83 3ise h ALA 104 CO -0.14 0.40 -0.25 0.82 0.00 0.00 0.00 179.25 180.08 3ise h ILE 105 N 0.00 1.27 0.62 0.00 2.04 -0.38 -1.85 117.51 119.21 3ise h ILE 105 Ca -0.00 -1.38 -0.03 0.00 1.00 0.00 0.00 64.86 64.44 3ise h ILE 105 Cb 0.60 1.25 0.01 0.00 -0.74 0.00 0.00 36.82 37.93 3ise h ILE 105 CO 0.04 0.46 -0.30 0.58 0.00 0.00 0.00 178.15 178.94 3ise h VAL 106 N 0.68 0.38 -0.90 1.67 2.07 -1.11 -1.87 116.25 117.16 3ise h VAL 106 Ca 0.09 -0.06 0.12 0.00 0.82 0.00 0.00 66.70 67.66 3ise h VAL 106 Cb 0.78 0.40 -0.08 0.00 -1.52 0.00 0.00 31.29 30.87 3ise h VAL 106 CO 0.06 0.01 0.53 -0.74 0.02 0.00 0.00 177.57 177.46 3ise h HIS 107 N -0.87 0.96 -0.86 1.57 -0.00 -1.38 0.02 115.15 114.58 3ise h HIS 107 Ca -0.08 0.03 -0.03 0.00 -0.00 0.00 0.00 60.37 60.29 3ise h HIS 107 Cb 0.65 -0.29 -0.04 0.00 -0.00 0.00 0.00 27.41 27.73 3ise h HIS 107 CO -0.02 0.36 0.42 0.00 -0.00 0.00 0.00 177.93 178.69 3ise h GLU 109 N 1.23 0.48 0.01 0.00 4.57 -0.34 0.20 114.58 120.72 3ise h GLU 109 Ca 0.30 -0.17 -0.22 0.00 -1.18 0.00 0.00 59.36 58.09 3ise h GLU 109 Cb 0.11 -0.03 -0.03 0.00 -0.16 0.00 0.00 28.75 28.63 3ise h GLU 109 CO -0.04 0.67 -1.04 0.37 -1.18 0.00 0.00 179.01 177.79 3ise h GLN 110 N 0.43 0.02 -0.67 1.92 4.15 -0.55 -2.92 115.11 117.48 3ise h GLN 110 Ca 0.07 -0.03 0.00 0.00 0.77 0.00 0.00 58.65 59.46 3ise h GLN 110 Cb 0.62 0.01 0.00 0.00 0.21 0.00 0.00 27.48 28.32 3ise h GLN 110 CO 0.04 1.00 0.00 1.33 -1.93 0.00 0.00 178.83 179.27 3ise n VAL 111 N -3.35 0.94 -1.24 2.39 0.24 -0.63 -4.99 118.33 111.70 3ise n VAL 111 Ca -0.01 -0.97 -0.08 0.00 -2.04 0.00 0.00 64.34 61.24 3ise n VAL 111 Cb 0.95 0.56 -0.03 0.00 -1.47 0.00 0.00 33.84 33.85 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 1.57 -0.00 -2.28 6.34 8.25 -0.59 -4.94 115.22 123.56 3ise n HIS 112 Ca 0.23 0.00 -0.43 0.00 -0.26 0.00 0.00 57.72 57.27 3ise n HIS 112 Cb 0.61 -1.65 0.00 0.00 1.12 0.00 0.00 29.99 30.07 3ise n HIS 112 CO 0.00 0.00 0.00 -3.47 0.64 0.00 0.00 176.34 173.51 3ise n ASP 113 N 0.70 4.71 0.21 0.41 -0.08 -0.04 -4.79 116.55 117.67 3ise n ASP 113 Ca -0.08 -2.98 0.08 0.00 -1.51 0.00 0.00 54.79 50.30 3ise n ASP 113 Cb 0.27 -1.59 0.46 0.00 2.34 0.00 0.00 41.12 42.60 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 6.33 0.00 -0.12 -0.67 0.05 -1.93 -2.18 116.97 118.45 3ise h TYR 114 Ca 0.45 0.00 -0.20 0.00 0.05 0.00 0.00 58.73 59.03 3ise h TYR 114 Cb 0.71 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.45 3ise h TYR 114 CO 1.32 0.28 -0.73 0.28 -1.05 0.00 0.00 178.16 178.26 3ise h VAL 115 N 0.00 1.33 -0.18 -2.88 2.07 -1.96 -2.20 116.25 112.43 3ise h VAL 115 Ca -0.00 -2.04 -0.02 0.00 0.82 0.00 0.00 66.70 65.45 3ise h VAL 115 Cb 0.69 2.02 -0.01 0.00 -1.52 0.00 0.00 31.29 32.47 3ise h VAL 115 CO 0.04 0.63 0.01 0.28 0.02 0.00 0.00 177.57 178.55 3ise h SER 116 N 0.40 0.24 0.54 0.57 0.02 -1.82 -2.63 113.55 110.87 3ise h SER 116 Ca -0.04 -0.03 -0.21 0.00 -0.84 0.00 0.00 61.79 60.68 3ise h SER 116 Cb 1.33 -0.06 -0.01 0.00 0.14 0.00 0.00 62.40 63.80 3ise h SER 116 CO 0.14 0.28 -0.91 -0.09 -1.14 0.00 0.00 176.83 175.11 3ise h ARG 117 N 0.26 0.24 -0.29 3.45 2.43 -1.23 -2.71 114.38 116.54 3ise h ARG 117 Ca 0.06 -0.27 -0.13 0.00 -0.81 0.00 0.00 59.98 58.83 3ise h ARG 117 Cb 0.16 0.08 -0.00 0.00 -0.42 0.00 0.00 29.97 29.79 3ise h ARG 117 CO 0.00 1.00 -0.32 0.22 -1.51 0.00 0.00 179.97 179.36 3ise h ASP 118 N 0.13 0.78 -0.39 -3.80 3.58 -1.09 0.37 116.42 116.00 3ise h ASP 118 Ca -0.06 -0.48 0.08 0.00 0.42 0.00 0.00 57.03 56.99 3ise h ASP 118 Cb 1.55 -0.22 -0.08 0.00 1.72 0.00 0.00 39.33 42.30 3ise h ASP 118 CO 0.14 1.10 -0.14 0.25 -2.88 0.00 0.00 179.24 177.71 3ise h LEU 119 N 0.47 -0.50 -0.74 2.28 6.46 -1.54 -2.50 115.31 119.23 3ise h LEU 119 Ca 0.04 0.13 -0.13 0.00 -0.12 0.00 0.00 57.88 57.80 3ise h LEU 119 Cb 0.90 0.30 -0.01 0.00 -0.73 0.00 0.00 40.66 41.11 3ise h LEU 119 CO 0.08 -0.18 -0.51 -0.07 -0.62 0.00 0.00 178.44 177.14 3ise h LEU 120 N -0.07 0.35 -1.02 2.25 3.38 -1.12 -2.58 115.31 116.50 3ise h LEU 120 Ca 0.19 -0.17 -0.01 0.00 0.09 0.00 0.00 57.88 57.98 3ise h LEU 120 Cb 0.36 -0.10 -0.04 0.00 0.09 0.00 0.00 40.66 40.97 3ise h LEU 120 CO -0.43 0.80 0.49 0.11 0.09 0.00 0.00 178.44 179.49 3ise h LYS 121 N 0.25 1.17 0.22 1.13 1.57 -0.77 -0.01 116.57 120.14 3ise h LYS 121 Ca 0.01 -0.12 -0.01 0.00 -1.87 0.00 0.00 60.65 58.66 3ise h LYS 121 Cb 0.98 -0.24 0.00 0.00 0.08 0.00 0.00 32.23 33.06 3ise h LYS 121 CO 0.08 0.84 -0.11 -0.44 -0.57 0.00 0.00 179.45 179.25 3ise h ASP 122 N 1.18 -0.25 -0.82 0.86 3.32 -1.25 -1.05 116.42 118.41 3ise h ASP 122 Ca 0.30 -0.04 0.08 0.00 0.02 0.00 0.00 57.03 57.39 3ise h ASP 122 Cb -0.01 0.07 -0.06 0.00 0.22 0.00 0.00 39.33 39.55 3ise h ASP 122 CO -0.05 -0.13 0.54 0.40 -1.72 0.00 0.00 179.24 178.28 3ise h ILE 123 N -0.36 1.00 0.10 0.35 2.04 -1.34 -2.26 117.51 117.04 3ise h ILE 123 Ca -0.03 -0.29 0.01 0.00 1.00 0.00 0.00 64.86 65.55 3ise h ILE 123 Cb 0.28 0.08 -0.02 0.00 -0.74 0.00 0.00 36.82 36.42 3ise h ILE 123 CO 0.05 0.15 -0.15 0.25 0.00 0.00 0.00 178.15 178.46 3ise h LEU 124 N 0.84 -0.40 -1.22 1.44 5.85 -0.53 -0.75 115.31 120.54 3ise h LEU 124 Ca 0.37 0.05 -0.04 0.00 0.84 0.00 0.00 57.88 59.10 3ise h LEU 124 Cb 0.33 0.15 -0.02 0.00 0.37 0.00 0.00 40.66 41.49 3ise h LEU 124 CO -0.14 -0.22 0.13 -0.08 -0.34 0.00 0.00 178.44 177.80 3ise h GLU 125 N -0.29 0.67 -0.14 1.25 4.81 -0.75 0.28 114.58 120.40 3ise h GLU 125 Ca 0.02 -0.11 -0.18 0.00 -0.13 0.00 0.00 59.36 58.95 3ise h GLU 125 Cb 0.31 -0.11 -0.00 0.00 0.63 0.00 0.00 28.75 29.57 3ise h GLU 125 CO -0.07 0.60 -0.66 1.03 -0.73 0.00 0.00 179.01 179.17 3ise h SER 126 N 0.66 0.65 0.93 1.04 0.87 -1.29 -0.29 113.55 116.12 3ise h SER 126 Ca 0.15 -0.39 -0.14 0.00 -1.23 0.00 0.00 61.79 60.18 3ise h SER 126 Cb 0.22 -0.19 -0.02 0.00 -0.44 0.00 0.00 62.40 61.97 3ise h SER 126 CO -0.01 1.13 -0.68 -0.33 -0.53 0.00 0.00 176.83 176.42 3ise h GLU 127 N 0.40 0.00 -0.49 2.24 4.39 0.18 -1.69 114.58 119.61 3ise h GLU 127 Ca -0.02 0.00 -0.13 0.00 0.34 0.00 0.00 59.36 59.55 3ise h GLU 127 Cb 1.24 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.87 3ise h GLU 127 CO 0.12 0.68 -0.20 0.93 -1.16 0.00 0.00 179.01 179.38 3ise h GLU 128 N 0.00 1.01 -0.68 2.33 5.08 -0.37 -1.26 114.58 120.69 3ise h GLU 128 Ca -0.01 -0.42 0.05 0.00 -1.00 0.00 0.00 59.36 57.98 3ise h GLU 128 Cb 1.33 -0.04 -0.04 0.00 0.50 0.00 0.00 28.75 30.50 3ise h GLU 128 CO 0.09 1.10 0.45 0.93 -1.00 0.00 0.00 179.01 180.58 3ise h GLU 129 N 0.87 0.71 0.02 2.33 5.08 -0.75 -0.07 114.58 122.78 3ise h GLU 129 Ca 0.11 -0.04 -0.00 0.00 -1.00 0.00 0.00 59.36 58.43 3ise h GLU 129 Cb 0.78 -0.16 0.00 0.00 0.50 0.00 0.00 28.75 29.87 3ise h GLU 129 CO 0.07 0.47 -0.01 1.25 -1.00 0.00 0.00 179.01 179.79 3ise h HIS 130 N 0.74 -0.03 -0.80 4.33 2.76 -0.87 -1.63 115.15 119.65 3ise h HIS 130 Ca 0.28 -0.00 0.09 0.00 -2.20 0.00 0.00 60.37 58.54 3ise h HIS 130 Cb 0.19 0.01 -0.07 0.00 1.55 0.00 0.00 27.41 29.09 3ise h HIS 130 CO -0.00 0.18 0.46 0.82 -1.30 0.00 0.00 177.93 178.09 3ise h ILE 131 N -0.23 0.92 -0.29 6.26 2.04 -0.80 -0.19 117.51 125.22 3ise h ILE 131 Ca -0.00 -0.27 0.01 0.00 1.00 0.00 0.00 64.86 65.60 3ise h ILE 131 Cb 0.22 0.07 -0.02 0.00 -0.74 0.00 0.00 36.82 36.35 3ise h ILE 131 CO 0.00 0.14 0.18 -0.78 0.00 0.00 0.00 178.15 177.69 3ise h ASP 132 N 0.78 0.29 -0.66 1.72 3.58 -0.84 -0.74 116.42 120.56 3ise h ASP 132 Ca 0.38 -0.00 0.09 0.00 0.42 0.00 0.00 57.03 57.92 3ise h ASP 132 Cb 0.34 -0.06 -0.07 0.00 1.72 0.00 0.00 39.33 41.25 3ise h ASP 132 CO -0.24 0.21 0.30 0.22 -2.88 0.00 0.00 179.24 176.85 3ise h TYR 133 N 0.36 0.53 -0.29 0.28 3.20 -0.29 -2.23 116.97 118.52 3ise h TYR 133 Ca 0.11 0.03 -0.03 0.00 3.14 0.00 0.00 58.73 61.98 3ise h TYR 133 Cb -0.02 -0.14 -0.01 0.00 1.54 0.00 0.00 36.73 38.10 3ise h TYR 133 CO -0.07 0.18 0.07 -0.07 -1.64 0.00 0.00 178.16 176.63 3ise h LEU 134 N 0.52 0.44 -0.55 2.82 -0.00 -0.03 -1.60 115.31 116.90 3ise h LEU 134 Ca 0.33 -0.23 -0.09 0.00 -0.00 0.00 0.00 57.88 57.89 3ise h LEU 134 Cb 0.36 -0.12 -0.02 0.00 -0.00 0.00 0.00 40.66 40.88 3ise h LEU 134 CO -0.28 0.55 -0.02 -0.33 -0.00 0.00 0.00 178.44 178.37 3ise h GLU 135 N 0.31 0.99 -0.66 1.13 5.08 -1.11 -1.39 114.58 118.93 3ise h GLU 135 Ca 0.09 -0.32 0.08 0.00 -1.00 0.00 0.00 59.36 58.21 3ise h GLU 135 Cb 0.28 -0.09 -0.06 0.00 0.50 0.00 0.00 28.75 29.39 3ise h GLU 135 CO 0.00 0.99 0.33 1.15 -1.00 0.00 0.00 179.01 180.48 3ise h THR 136 N 0.87 0.88 -0.03 1.13 2.02 -1.35 0.16 112.91 116.58 3ise h THR 136 Ca 0.15 -0.20 -0.00 0.00 0.77 0.00 0.00 66.41 67.13 3ise h THR 136 Cb 0.56 0.25 -0.00 0.00 -1.74 0.00 0.00 68.15 67.22 3ise h THR 136 CO 0.03 0.11 0.01 1.56 0.37 0.00 0.00 175.52 177.60 3ise h GLN 137 N 0.58 0.05 -0.56 6.66 1.08 -0.83 0.19 115.11 122.29 3ise h GLN 137 Ca 0.31 -0.01 0.05 0.00 -1.45 0.00 0.00 58.65 57.56 3ise h GLN 137 Cb 0.29 -0.01 -0.05 0.00 -0.05 0.00 0.00 27.48 27.67 3ise h GLN 137 CO -0.24 0.23 0.28 -0.07 -0.95 0.00 0.00 178.83 178.08 3ise h LEU 138 N -0.14 0.39 -1.21 1.46 -0.00 -1.07 -0.10 115.31 114.64 3ise h LEU 138 Ca 0.01 0.03 -0.03 0.00 -0.00 0.00 0.00 57.88 57.89 3ise h LEU 138 Cb 0.20 -0.04 -0.02 0.00 -0.00 0.00 0.00 40.66 40.80 3ise h LEU 138 CO -0.00 0.26 0.16 1.23 -0.00 0.00 0.00 178.44 180.09 3ise h GLY 139 N 0.53 0.76 1.01 0.83 0.00 -0.36 -2.78 103.07 103.06 3ise h GLY 139 Ca 0.25 -0.39 -0.09 0.00 0.00 0.00 0.00 47.33 47.10 3ise h GLY 139 CO -0.18 0.37 -0.07 1.41 0.00 0.00 0.00 176.54 178.07 3ise h LEU 140 N 0.70 0.84 -0.57 3.11 3.38 0.61 -1.13 115.31 122.25 3ise h LEU 140 Ca 0.16 -0.34 0.12 0.00 0.09 0.00 0.00 57.88 57.91 3ise h LEU 140 Cb 0.19 -0.23 -0.10 0.00 0.09 0.00 0.00 40.66 40.61 3ise h LEU 140 CO -0.01 0.98 -0.06 0.40 0.09 0.00 0.00 178.44 179.85 3ise h ILE 141 N 0.68 0.49 -0.20 1.22 2.04 -0.80 -0.30 117.51 120.63 3ise h ILE 141 Ca 0.12 -0.02 0.01 0.00 1.00 0.00 0.00 64.86 65.97 3ise h ILE 141 Cb 0.60 0.42 -0.01 0.00 -0.74 0.00 0.00 36.82 37.08 3ise h ILE 141 CO 0.04 0.01 0.11 1.56 0.00 0.00 0.00 178.15 179.87 3ise h GLN 142 N 0.07 0.23 -0.19 2.37 1.08 -1.29 -1.49 115.11 115.88 3ise h GLN 142 Ca 0.29 -0.01 -0.15 0.00 -1.45 0.00 0.00 58.65 57.33 3ise h GLN 142 Cb 0.46 -0.05 -0.01 0.00 -0.05 0.00 0.00 27.48 27.83 3ise h GLN 142 CO -0.53 0.15 -0.49 0.87 -0.95 0.00 0.00 178.83 177.88 3ise h LYS 143 N 0.23 0.52 0.00 1.46 1.57 -0.58 -3.36 116.57 116.41 3ise h LYS 143 Ca 0.08 -0.30 0.00 0.00 -1.87 0.00 0.00 60.65 58.56 3ise h LYS 143 Cb 0.01 0.02 0.00 0.00 0.08 0.00 0.00 32.23 32.34 3ise h LYS 143 CO -0.05 0.89 -0.83 1.33 -0.57 0.00 0.00 179.45 180.23 3ise n VAL 144 N -3.98 0.00 0.00 0.50 0.24 -0.18 -5.09 118.33 109.82 3ise n VAL 144 Ca -0.02 -0.26 0.00 0.00 -2.04 0.00 0.00 64.34 62.02 3ise n VAL 144 Cb 0.57 0.71 0.00 0.00 -1.47 0.00 0.00 33.84 33.64 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 1.53 2.50 0.36 7.63 0.00 -0.56 -4.48 105.19 112.16 3ise n GLY 145 Ca 0.00 -1.65 -0.03 0.00 0.00 0.00 0.00 46.02 44.34 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 1.10 -0.18 0.99 5.85 -1.91 -1.90 115.31 119.25 3ise h LEU 146 Ca 0.00 -0.06 -0.03 0.00 0.84 0.00 0.00 57.88 58.64 3ise h LEU 146 Cb 0.00 -0.28 -0.01 0.00 0.37 0.00 0.00 40.66 40.75 3ise h LEU 146 CO 0.00 0.83 0.01 -0.33 -0.34 0.00 0.00 178.44 178.60 3ise h GLU 147 N 1.27 0.31 0.06 1.25 5.08 -1.93 -1.36 114.58 119.25 3ise h GLU 147 Ca 0.33 -0.10 -0.00 0.00 -1.00 0.00 0.00 59.36 58.59 3ise h GLU 147 Cb -0.08 -0.03 0.00 0.00 0.50 0.00 0.00 28.75 29.14 3ise h GLU 147 CO -0.07 0.51 -0.03 -0.91 -1.00 0.00 0.00 179.01 177.52 3ise h ASN 148 N 0.07 -0.06 -0.63 1.42 2.35 -1.77 -0.02 115.58 116.93 3ise h ASN 148 Ca 0.05 -0.03 0.13 0.00 -0.55 0.00 0.00 56.30 55.90 3ise h ASN 148 Cb 0.37 0.02 -0.11 0.00 0.05 0.00 0.00 38.32 38.64 3ise h ASN 148 CO 0.01 -0.01 -0.09 0.22 -1.65 0.00 0.00 177.43 175.91 3ise h TYR 149 N -0.11 -0.20 -0.51 1.19 3.20 -1.21 0.12 116.97 119.44 3ise h TYR 149 Ca -0.01 0.05 -0.09 0.00 3.14 0.00 0.00 58.73 61.83 3ise h TYR 149 Cb 0.09 0.19 -0.02 0.00 1.54 0.00 0.00 36.73 38.53 3ise h TYR 149 CO -0.06 -0.23 -0.01 -0.07 -1.64 0.00 0.00 178.16 176.14 3ise h LEU 150 N 0.05 0.90 -0.54 2.82 3.38 -0.99 -2.74 115.31 118.19 3ise h LEU 150 Ca 0.32 -0.31 0.11 0.00 0.09 0.00 0.00 57.88 58.08 3ise h LEU 150 Cb 0.51 -0.24 -0.11 0.00 0.09 0.00 0.00 40.66 40.91 3ise h LEU 150 CO -0.60 1.00 -0.20 -0.61 0.09 0.00 0.00 178.44 178.11 3ise h GLN 151 N 0.78 -0.07 0.00 1.13 4.15 0.72 0.21 115.11 122.03 3ise h GLN 151 Ca 0.14 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.57 3ise h GLN 151 Cb 0.54 0.02 0.00 0.00 0.21 0.00 0.00 27.48 28.25 3ise h GLN 151 CO 0.03 -0.05 0.00 0.43 -1.93 0.00 0.00 178.83 177.31 3ise n SER 152 N -5.41 0.00 -0.21 -0.69 7.64 0.24 -2.03 113.62 113.16 3ise n SER 152 Ca 0.05 -0.91 0.06 0.00 1.01 0.00 0.00 58.87 59.08 3ise n SER 152 Cb 0.32 0.00 0.09 0.00 -1.01 0.00 0.00 64.21 63.60 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 -0.77 0.00 -0.03 1.43 8.25 0.70 -4.69 115.22 120.11 3ise n HIS 153 Ca 0.08 -0.64 -0.13 0.00 -0.26 0.00 0.00 57.72 56.77 3ise n HIS 153 Cb 0.04 -0.11 -0.10 0.00 1.12 0.00 0.00 29.99 30.93 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 0.00 0.03 -6.02 -0.41 2.07 -1.08 -1.74 114.93 107.78 3ise h MET 154 Ca 0.00 -0.02 -0.68 0.00 -2.07 0.00 0.00 59.70 56.93 3ise h MET 154 Cb 1.11 0.00 -0.15 0.00 -1.87 0.00 0.00 31.60 30.70 3ise h MET 154 CO 0.00 0.63 -0.63 -1.01 1.07 0.00 0.00 176.91 176.97 3ise s HIS 155 N -3.79 3.14 -2.00 -0.22 3.76 -1.26 -2.08 115.29 112.83 3ise s HIS 155 Ca -0.16 0.16 0.12 0.00 -0.15 0.00 0.00 55.06 55.03 3ise s HIS 155 Cb 0.01 -1.76 0.74 0.00 1.11 0.00 0.00 32.58 32.68 3ise s HIS 155 CO 0.69 0.46 1.17 0.39 -0.85 0.00 0.00 174.74 176.60