#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 -0.36 -0.17 1.61 2.03 -1.26 -4.88 116.55 113.51 3ise n ASP 4 Ca 0.00 1.15 -0.07 0.00 0.52 0.00 0.00 54.79 56.39 3ise n ASP 4 Cb 0.00 -0.96 0.09 0.00 -0.72 0.00 0.00 41.12 39.53 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 2.26 0.95 0.04 -0.67 3.64 -2.00 -2.80 116.57 117.99 3ise h LYS 5 Ca -0.41 -0.27 -0.23 0.00 -1.27 0.00 0.00 60.65 58.46 3ise h LYS 5 Cb 1.43 -0.10 -0.02 0.00 -0.41 0.00 0.00 32.23 33.12 3ise h LYS 5 CO 0.62 0.93 -1.09 0.87 -2.27 0.00 0.00 179.45 178.51 3ise h LYS 6 N 0.88 0.07 -0.17 1.90 1.57 -1.99 -2.80 116.57 116.04 3ise h LYS 6 Ca 0.17 -0.13 -0.01 0.00 -1.87 0.00 0.00 60.65 58.81 3ise h LYS 6 Cb 0.49 0.05 -0.01 0.00 0.08 0.00 0.00 32.23 32.84 3ise h LYS 6 CO 0.02 1.04 0.07 0.28 -0.57 0.00 0.00 179.45 180.30 3ise h VAL 7 N 0.02 1.14 -0.57 0.50 2.07 -1.93 -0.81 116.25 116.68 3ise h VAL 7 Ca -0.05 -0.42 0.11 0.00 0.82 0.00 0.00 66.70 67.15 3ise h VAL 7 Cb 1.83 1.12 -0.03 0.00 -1.52 0.00 0.00 31.29 32.69 3ise h VAL 7 CO 0.15 0.14 0.39 0.40 0.02 0.00 0.00 177.57 178.66 3ise h ILE 8 N 0.13 0.86 -0.38 4.57 2.04 -1.53 0.21 117.51 123.42 3ise h ILE 8 Ca 0.06 -0.11 -0.10 0.00 1.00 0.00 0.00 64.86 65.71 3ise h ILE 8 Cb 0.15 0.52 -0.01 0.00 -0.74 0.00 0.00 36.82 36.74 3ise h ILE 8 CO -0.01 0.06 -0.15 1.56 0.00 0.00 0.00 178.15 179.62 3ise h GLN 9 N 0.32 0.76 -0.42 2.37 4.20 -1.09 -0.85 115.11 120.40 3ise h GLN 9 Ca 0.27 -0.32 -0.06 0.00 0.06 0.00 0.00 58.65 58.60 3ise h GLN 9 Cb 0.62 -0.03 -0.02 0.00 0.30 0.00 0.00 27.48 28.36 3ise h GLN 9 CO -0.06 0.93 0.02 0.45 -0.67 0.00 0.00 178.83 179.49 3ise h HIS 10 N 0.56 0.79 -0.35 2.96 3.86 0.29 -1.96 115.15 121.30 3ise h HIS 10 Ca 0.09 -0.13 0.01 0.00 -1.16 0.00 0.00 60.37 59.18 3ise h HIS 10 Cb 0.68 -0.21 -0.02 0.00 1.06 0.00 0.00 27.41 28.92 3ise h HIS 10 CO 0.05 0.79 0.21 -0.07 0.86 0.00 0.00 177.93 179.77 3ise h LEU 11 N 0.57 0.35 -2.23 2.43 3.38 -0.59 -0.10 115.31 119.13 3ise h LEU 11 Ca 0.12 -0.00 -0.01 0.00 0.09 0.00 0.00 57.88 58.08 3ise h LEU 11 Cb 0.46 -0.08 -0.00 0.00 0.09 0.00 0.00 40.66 41.13 3ise h LEU 11 CO 0.02 0.25 -0.06 0.78 0.09 0.00 0.00 178.44 179.53 3ise h ASN 12 N 0.43 0.00 0.01 -0.43 2.35 -0.91 0.20 115.58 117.24 3ise h ASN 12 Ca 0.14 0.00 -0.00 0.00 -0.55 0.00 0.00 56.30 55.89 3ise h ASN 12 Cb -0.01 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.36 3ise h ASN 12 CO -0.06 0.06 -0.01 0.50 -1.65 0.00 0.00 177.43 176.27 3ise h LYS 13 N 0.00 -0.02 -0.99 0.81 3.64 -0.68 -0.43 116.57 118.90 3ise h LYS 13 Ca -0.00 0.00 0.15 0.00 -1.27 0.00 0.00 60.65 59.53 3ise h LYS 13 Cb 0.19 0.00 -0.09 0.00 -0.41 0.00 0.00 32.23 31.92 3ise h LYS 13 CO 0.01 0.78 0.62 0.82 -2.27 0.00 0.00 179.45 179.41 3ise h ILE 14 N -0.91 0.83 0.10 2.00 1.08 -0.63 -0.61 117.51 119.37 3ise h ILE 14 Ca -0.00 -0.30 -0.00 0.00 -0.39 0.00 0.00 64.86 64.17 3ise h ILE 14 Cb 0.81 -0.11 0.00 0.00 -3.07 0.00 0.00 36.82 34.45 3ise h ILE 14 CO 0.00 0.16 -0.05 0.25 -0.69 0.00 0.00 178.15 177.82 3ise h LEU 15 N 0.86 -0.12 -0.95 1.44 5.85 -0.58 -1.73 115.31 120.08 3ise h LEU 15 Ca 0.52 0.01 0.17 0.00 0.84 0.00 0.00 57.88 59.42 3ise h LEU 15 Cb 0.68 0.03 -0.10 0.00 0.37 0.00 0.00 40.66 41.64 3ise h LEU 15 CO -0.29 -0.09 0.55 1.23 -0.34 0.00 0.00 178.44 179.49 3ise h GLY 16 N -0.14 1.64 1.59 3.75 0.00 0.39 -0.09 103.07 110.20 3ise h GLY 16 Ca -0.01 -0.32 -0.07 0.00 0.00 0.00 0.00 47.33 46.93 3ise h GLY 16 CO 0.02 -0.05 -0.10 3.43 0.00 0.00 0.00 176.54 179.84 3ise h ASN 17 N 0.72 0.48 -0.14 0.19 2.35 -0.68 -2.76 115.58 115.74 3ise h ASN 17 Ca 0.53 -0.12 -0.07 0.00 -0.55 0.00 0.00 56.30 56.10 3ise h ASN 17 Cb 0.79 -0.13 -0.00 0.00 0.05 0.00 0.00 38.32 39.04 3ise h ASN 17 CO -0.37 0.62 -0.18 -0.33 -1.65 0.00 0.00 177.43 175.52 3ise h GLU 18 N 0.46 0.37 -0.77 0.81 4.39 -0.18 -2.54 114.58 117.12 3ise h GLU 18 Ca 0.09 -0.21 0.12 0.00 0.34 0.00 0.00 59.36 59.70 3ise h GLU 18 Cb 0.46 0.01 -0.08 0.00 -0.10 0.00 0.00 28.75 29.05 3ise h GLU 18 CO 0.03 0.78 0.37 -0.07 -1.16 0.00 0.00 179.01 178.95 3ise h LEU 19 N -0.02 0.44 -0.41 1.33 3.38 -1.19 0.14 115.31 118.97 3ise h LEU 19 Ca 0.02 0.08 -0.00 0.00 0.09 0.00 0.00 57.88 58.07 3ise h LEU 19 Cb 0.73 0.02 -0.02 0.00 0.09 0.00 0.00 40.66 41.48 3ise h LEU 19 CO 0.04 0.21 0.25 0.40 0.09 0.00 0.00 178.44 179.43 3ise h ILE 20 N 0.57 1.13 -0.18 1.22 2.04 -1.51 -3.08 117.51 117.71 3ise h ILE 20 Ca 0.40 -0.29 -0.03 0.00 1.00 0.00 0.00 64.86 65.94 3ise h ILE 20 Cb 0.52 0.58 -0.01 0.00 -0.74 0.00 0.00 36.82 37.17 3ise h ILE 20 CO -0.33 0.13 -0.01 0.00 0.00 0.00 0.00 178.15 177.94 3ise h ALA 21 N 1.12 0.24 -0.90 1.87 0.00 -0.59 -0.74 119.26 120.26 3ise h ALA 21 Ca 0.15 -0.21 0.08 0.00 0.00 0.00 0.00 54.91 54.93 3ise h ALA 21 Cb -0.01 -0.06 -0.11 0.00 0.00 0.00 0.00 17.79 17.61 3ise h ALA 21 CO -0.03 -0.04 -0.55 0.82 0.00 0.00 0.00 179.25 179.46 3ise h ILE 22 N 0.06 0.00 -0.45 0.00 2.04 -0.85 0.93 117.51 119.24 3ise h ILE 22 Ca 0.05 0.00 -0.07 0.00 1.00 0.00 0.00 64.86 65.84 3ise h ILE 22 Cb 0.41 0.00 -0.02 0.00 -0.74 0.00 0.00 36.82 36.48 3ise h ILE 22 CO 0.01 0.00 0.00 0.78 0.00 0.00 0.00 178.15 178.95 3ise h ASN 23 N -0.03 0.77 -0.47 1.72 4.21 -1.43 -0.62 115.58 119.72 3ise h ASN 23 Ca 0.14 -0.30 -0.03 0.00 1.21 0.00 0.00 56.30 57.31 3ise h ASN 23 Cb 0.40 -0.21 -0.02 0.00 -1.12 0.00 0.00 38.32 37.37 3ise h ASN 23 CO -0.86 0.89 0.16 -0.61 -1.29 0.00 0.00 177.43 175.72 3ise h GLN 24 N 0.64 0.73 -0.12 0.81 4.15 -0.61 -1.77 115.11 118.94 3ise h GLN 24 Ca 0.13 -0.15 -0.15 0.00 0.77 0.00 0.00 58.65 59.25 3ise h GLN 24 Cb 0.49 -0.11 -0.01 0.00 0.21 0.00 0.00 27.48 28.06 3ise h GLN 24 CO 0.02 0.68 -0.55 1.88 -1.93 0.00 0.00 178.83 178.94 3ise h TYR 25 N 0.63 0.46 -0.38 3.99 0.05 -0.82 -1.53 116.97 119.37 3ise h TYR 25 Ca 0.15 -0.16 -0.08 0.00 0.05 0.00 0.00 58.73 58.69 3ise h TYR 25 Cb 0.25 -0.09 -0.01 0.00 1.01 0.00 0.00 36.73 37.89 3ise h TYR 25 CO 0.01 0.84 -0.08 0.35 -1.05 0.00 0.00 178.16 178.22 3ise h PHE 26 N 0.28 0.81 0.00 4.88 3.04 -0.82 0.24 116.94 125.38 3ise h PHE 26 Ca 0.00 -0.17 -0.00 0.00 3.98 0.00 0.00 57.97 61.78 3ise h PHE 26 Cb 1.05 -0.20 0.00 0.00 2.56 0.00 0.00 35.95 39.36 3ise h PHE 26 CO 0.03 0.86 -0.00 1.25 -2.02 0.00 0.00 178.31 178.43 3ise h LEU 27 N 0.53 -0.00 -0.67 0.59 5.85 -1.32 -1.72 115.31 118.56 3ise h LEU 27 Ca 0.10 -0.23 0.10 0.00 0.84 0.00 0.00 57.88 58.69 3ise h LEU 27 Cb 0.59 0.00 -0.08 0.00 0.37 0.00 0.00 40.66 41.55 3ise h LEU 27 CO 0.04 0.23 0.28 0.45 -0.34 0.00 0.00 178.44 179.10 3ise h HIS 28 N -0.24 0.49 -0.17 1.25 3.86 -1.24 0.09 115.15 119.21 3ise h HIS 28 Ca -0.00 0.03 0.05 0.00 -1.16 0.00 0.00 60.37 59.29 3ise h HIS 28 Cb 0.23 -0.12 -0.07 0.00 1.06 0.00 0.00 27.41 28.52 3ise h HIS 28 CO 0.00 0.13 -0.40 1.03 0.86 0.00 0.00 177.93 179.55 3ise h SER 29 N 0.47 -1.26 0.31 2.45 0.87 -0.75 -0.12 113.55 115.51 3ise h SER 29 Ca 0.35 0.17 -0.04 0.00 -1.23 0.00 0.00 61.79 61.03 3ise h SER 29 Cb 0.43 0.52 -0.01 0.00 -0.44 0.00 0.00 62.40 62.91 3ise h SER 29 CO -0.32 -0.41 -0.21 0.03 -0.53 0.00 0.00 176.83 175.39 3ise h ARG 30 N -0.45 0.00 0.05 2.24 -0.00 -0.31 0.15 114.38 116.06 3ise h ARG 30 Ca 0.09 0.00 -0.00 0.00 -0.50 0.00 0.00 59.98 59.57 3ise h ARG 30 Cb 0.61 0.00 0.00 0.00 0.00 0.00 0.00 29.97 30.58 3ise h ARG 30 CO -0.41 0.21 -0.03 0.52 0.00 0.00 0.00 179.97 180.27 3ise h MET 31 N 0.00 -0.07 -0.96 0.04 2.86 -0.66 0.20 114.93 116.35 3ise h MET 31 Ca -0.00 0.00 0.03 0.00 -2.06 0.00 0.00 59.70 57.67 3ise h MET 31 Cb 0.42 0.02 -0.05 0.00 0.06 0.00 0.00 31.60 32.05 3ise h MET 31 CO 0.03 0.42 0.63 -1.49 1.06 0.00 0.00 176.91 177.56 3ise h TRP 32 N -0.60 1.18 -0.45 -0.22 6.55 -0.64 -1.30 115.95 120.47 3ise h TRP 32 Ca -0.01 0.03 -0.00 0.00 0.95 0.00 0.00 58.89 59.86 3ise h TRP 32 Cb 0.52 -0.40 -0.02 0.00 -0.86 0.00 0.00 29.16 28.41 3ise h TRP 32 CO 0.10 0.70 0.27 -0.91 -1.05 0.00 0.00 178.44 177.55 3ise h ASN 33 N 1.23 0.54 -0.78 -3.49 -0.26 -0.53 0.77 115.58 113.07 3ise h ASN 33 Ca 0.37 -0.05 0.06 0.00 -0.56 0.00 0.00 56.30 56.12 3ise h ASN 33 Cb -0.04 -0.14 -0.05 0.00 -1.06 0.00 0.00 38.32 37.03 3ise h ASN 33 CO -0.10 0.43 0.51 -0.78 -1.06 0.00 0.00 177.43 176.43 3ise h ASP 34 N 0.60 0.74 -0.10 5.81 3.58 -0.12 -2.49 116.42 124.45 3ise h ASP 34 Ca 0.16 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.62 3ise h ASP 34 Cb -0.01 -0.16 0.00 0.00 1.72 0.00 0.00 39.33 40.89 3ise h ASP 34 CO -0.03 0.48 0.00 0.79 -2.88 0.00 0.00 179.24 177.60 3ise n TRP 35 N -4.48 0.12 -1.01 0.28 8.01 -0.54 -4.90 117.44 114.93 3ise n TRP 35 Ca 0.12 -0.06 -0.00 0.00 -1.31 0.00 0.00 57.50 56.24 3ise n TRP 35 Cb 0.22 0.00 -0.00 0.00 -2.01 0.00 0.00 31.31 29.52 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 0.91 0.47 2.87 6.99 0.00 -0.94 -4.96 105.19 110.53 3ise n GLY 36 Ca 0.13 -0.33 -0.42 0.00 0.00 0.00 0.00 46.02 45.39 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 -0.03 6.77 0.22 0.99 4.77 0.23 -4.51 117.00 125.43 3ise n LEU 37 Ca -0.00 -5.12 0.11 0.00 -0.03 0.00 0.00 56.01 50.97 3ise n LEU 37 Cb 0.02 -1.30 0.39 0.00 -2.33 0.00 0.00 43.42 40.21 3ise n LEU 37 CO 0.00 1.73 0.80 0.11 -1.33 0.00 0.00 177.39 178.70 3ise h LYS 38 N 5.21 0.00 -0.06 3.23 1.57 -1.36 -1.40 116.57 123.76 3ise h LYS 38 Ca 0.33 0.00 -0.23 0.00 -1.87 0.00 0.00 60.65 58.88 3ise h LYS 38 Cb 0.54 0.00 0.01 0.00 0.08 0.00 0.00 32.23 32.86 3ise h LYS 38 CO 1.38 0.18 -0.90 -0.09 -0.57 0.00 0.00 179.45 179.45 3ise h ARG 39 N 0.00 0.65 -0.56 3.15 2.43 -1.63 -0.99 114.38 117.43 3ise h ARG 39 Ca -0.00 -0.61 -0.11 0.00 -0.81 0.00 0.00 59.98 58.45 3ise h ARG 39 Cb 0.84 0.15 -0.02 0.00 -0.42 0.00 0.00 29.97 30.52 3ise h ARG 39 CO 0.02 1.22 -0.07 -0.07 -1.51 0.00 0.00 179.97 179.56 3ise h LEU 40 N 0.40 1.03 -0.39 3.80 3.38 -1.59 -2.50 115.31 119.44 3ise h LEU 40 Ca -0.08 -0.32 0.08 0.00 0.09 0.00 0.00 57.88 57.65 3ise h LEU 40 Cb 1.53 -0.28 -0.08 0.00 0.09 0.00 0.00 40.66 41.92 3ise h LEU 40 CO 0.17 1.11 -0.10 1.23 0.09 0.00 0.00 178.44 180.94 3ise h GLY 41 N 0.96 0.28 0.70 0.83 0.00 -1.17 -0.48 103.07 104.19 3ise h GLY 41 Ca 0.15 0.14 -0.04 0.00 0.00 0.00 0.00 47.33 47.58 3ise h GLY 41 CO 0.04 -0.15 -0.09 0.00 0.00 0.00 0.00 176.54 176.34 3ise h ALA 42 N 1.38 0.17 -0.47 3.60 0.00 -1.12 -1.30 119.26 121.52 3ise h ALA 42 Ca 0.19 -0.29 0.05 0.00 0.00 0.00 0.00 54.91 54.86 3ise h ALA 42 Cb 0.30 -0.04 -0.04 0.00 0.00 0.00 0.00 17.79 18.00 3ise h ALA 42 CO -0.41 -0.00 0.22 1.25 0.00 0.00 0.00 179.25 180.31 3ise h HIS 43 N -0.10 0.39 0.00 0.00 6.17 -1.37 -1.17 115.15 119.08 3ise h HIS 43 Ca 0.02 0.02 -0.06 0.00 0.71 0.00 0.00 60.37 61.06 3ise h HIS 43 Cb 0.59 -0.11 -0.01 0.00 2.52 0.00 0.00 27.41 30.41 3ise h HIS 43 CO 0.08 0.18 -0.28 1.49 0.71 0.00 0.00 177.93 180.11 3ise h GLU 44 N 0.43 0.00 -0.28 5.26 4.57 -1.01 -0.57 114.58 122.97 3ise h GLU 44 Ca 0.21 0.00 -0.19 0.00 -1.18 0.00 0.00 59.36 58.20 3ise h GLU 44 Cb 0.15 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 28.74 3ise h GLU 44 CO -0.17 0.28 -0.56 -0.92 -1.18 0.00 0.00 179.01 176.45 3ise h TYR 45 N 0.00 1.11 -0.47 0.92 3.20 -0.48 -1.77 116.97 119.48 3ise h TYR 45 Ca -0.00 -0.40 -0.11 0.00 3.14 0.00 0.00 58.73 61.35 3ise h TYR 45 Cb 0.73 -0.21 -0.02 0.00 1.54 0.00 0.00 36.73 38.78 3ise h TYR 45 CO 0.00 1.23 -0.15 0.45 -1.64 0.00 0.00 178.16 178.05 3ise h HIS 46 N 0.67 1.02 -0.90 -3.82 3.86 -0.03 -1.14 115.15 114.80 3ise h HIS 46 Ca 0.01 -0.21 0.11 0.00 -1.16 0.00 0.00 60.37 59.12 3ise h HIS 46 Cb 1.17 -0.25 -0.08 0.00 1.06 0.00 0.00 27.41 29.31 3ise h HIS 46 CO 0.07 0.99 0.53 0.93 0.86 0.00 0.00 177.93 181.31 3ise h GLU 47 N 0.80 0.82 0.30 2.45 4.39 -1.05 0.01 114.58 122.30 3ise h GLU 47 Ca 0.12 -0.05 -0.01 0.00 0.34 0.00 0.00 59.36 59.76 3ise h GLU 47 Cb 0.69 -0.18 0.00 0.00 -0.10 0.00 0.00 28.75 29.16 3ise h GLU 47 CO 0.05 0.54 -0.14 1.03 -1.16 0.00 0.00 179.01 179.33 3ise h SER 48 N 0.84 -0.34 -1.00 1.42 0.87 -0.77 -2.99 113.55 111.59 3ise h SER 48 Ca 0.45 -0.15 0.21 0.00 -1.23 0.00 0.00 61.79 61.07 3ise h SER 48 Cb 0.46 0.09 -0.11 0.00 -0.44 0.00 0.00 62.40 62.40 3ise h SER 48 CO -0.27 -0.02 0.61 0.40 -0.53 0.00 0.00 176.83 177.01 3ise h ILE 49 N -0.67 0.65 -0.96 2.23 1.08 -0.83 -1.79 117.51 117.22 3ise h ILE 49 Ca -0.04 -0.24 0.03 0.00 -0.39 0.00 0.00 64.86 64.23 3ise h ILE 49 Cb 0.47 -0.10 -0.05 0.00 -3.07 0.00 0.00 36.82 34.06 3ise h ILE 49 CO 0.07 0.13 0.63 0.44 -0.69 0.00 0.00 178.15 178.72 3ise h ASP 50 N 0.69 1.05 0.86 1.72 3.32 -0.92 -2.38 116.42 120.77 3ise h ASP 50 Ca 0.60 -0.01 -0.08 0.00 0.02 0.00 0.00 57.03 57.55 3ise h ASP 50 Cb 1.03 -0.24 -0.01 0.00 0.22 0.00 0.00 39.33 40.32 3ise h ASP 50 CO -0.40 0.73 -0.39 -0.33 -1.72 0.00 0.00 179.24 177.12 3ise h GLU 51 N 1.23 0.00 -0.14 3.56 4.39 -1.19 -1.42 114.58 121.00 3ise h GLU 51 Ca 0.38 0.00 -0.17 0.00 0.34 0.00 0.00 59.36 59.91 3ise h GLU 51 Cb -0.02 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 28.62 3ise h GLU 51 CO -0.11 0.39 -0.62 0.52 -1.16 0.00 0.00 179.01 178.03 3ise h MET 52 N 0.00 0.49 0.00 2.33 2.86 -1.10 -1.36 114.93 118.15 3ise h MET 52 Ca -0.00 -0.35 -0.05 0.00 -2.06 0.00 0.00 59.70 57.24 3ise h MET 52 Cb 0.93 0.05 -0.01 0.00 0.06 0.00 0.00 31.60 32.64 3ise h MET 52 CO 0.05 0.96 -0.26 0.87 1.06 0.00 0.00 176.91 179.60 3ise h LYS 53 N 0.36 0.00 -0.03 1.72 1.57 -0.91 -1.75 116.57 117.54 3ise h LYS 53 Ca -0.01 0.00 -0.24 0.00 -1.87 0.00 0.00 60.65 58.53 3ise h LYS 53 Cb 1.18 0.00 0.02 0.00 0.08 0.00 0.00 32.23 33.51 3ise h LYS 53 CO 0.11 0.26 -0.93 0.45 -0.57 0.00 0.00 179.45 178.77 3ise h HIS 54 N 0.00 1.00 -0.67 -1.35 3.86 -1.10 -2.46 115.15 114.44 3ise h HIS 54 Ca -0.00 -0.52 -0.02 0.00 -1.16 0.00 0.00 60.37 58.67 3ise h HIS 54 Cb 0.48 -0.12 -0.03 0.00 1.06 0.00 0.00 27.41 28.80 3ise h HIS 54 CO 0.00 1.35 0.34 0.00 0.86 0.00 0.00 177.93 180.48 3ise h ALA 55 N 0.42 1.34 -0.24 2.45 0.00 -0.96 0.44 119.26 122.70 3ise h ALA 55 Ca -0.11 -0.12 -0.15 0.00 0.00 0.00 0.00 54.91 54.53 3ise h ALA 55 Cb 1.59 -0.27 -0.00 0.00 0.00 0.00 0.00 17.79 19.11 3ise h ALA 55 CO 0.18 0.53 -0.42 0.22 0.00 0.00 0.00 179.25 179.76 3ise h ASP 56 N 0.94 0.79 0.15 0.00 3.58 -1.31 -0.82 116.42 119.74 3ise h ASP 56 Ca 0.23 -0.53 -0.01 0.00 0.42 0.00 0.00 57.03 57.15 3ise h ASP 56 Cb 0.07 -0.23 0.00 0.00 1.72 0.00 0.00 39.33 40.89 3ise h ASP 56 CO -0.03 1.17 -0.08 0.11 -2.88 0.00 0.00 179.24 177.53 3ise h LYS 57 N 0.44 -0.20 -0.32 0.28 1.79 -0.98 -1.89 116.57 115.68 3ise h LYS 57 Ca 0.02 0.01 0.05 0.00 -2.18 0.00 0.00 60.65 58.56 3ise h LYS 57 Cb 1.02 0.05 -0.05 0.00 -1.58 0.00 0.00 32.23 31.66 3ise h LYS 57 CO 0.09 -0.13 0.01 -0.07 -1.08 0.00 0.00 179.45 178.27 3ise h LEU 58 N -0.21 -0.12 -0.76 2.94 3.38 -0.82 -2.41 115.31 117.32 3ise h LEU 58 Ca -0.02 0.07 0.08 0.00 0.09 0.00 0.00 57.88 58.10 3ise h LEU 58 Cb 0.16 0.12 -0.07 0.00 0.09 0.00 0.00 40.66 40.97 3ise h LEU 58 CO 0.03 -0.02 0.43 0.40 0.09 0.00 0.00 178.44 179.37 3ise h ILE 59 N 0.10 0.93 -0.48 1.22 2.04 -0.93 -1.80 117.51 118.60 3ise h ILE 59 Ca 0.15 -0.26 -0.08 0.00 1.00 0.00 0.00 64.86 65.68 3ise h ILE 59 Cb 0.20 0.12 -0.02 0.00 -0.74 0.00 0.00 36.82 36.38 3ise h ILE 59 CO -0.25 0.14 -0.02 -0.33 0.00 0.00 0.00 178.15 177.68 3ise h GLU 60 N 0.75 0.82 -0.20 2.37 5.08 -0.89 -2.00 114.58 120.50 3ise h GLU 60 Ca 0.35 -0.23 -0.03 0.00 -1.00 0.00 0.00 59.36 58.45 3ise h GLU 60 Cb 0.28 -0.09 -0.01 0.00 0.50 0.00 0.00 28.75 29.44 3ise h GLU 60 CO -0.22 0.84 0.00 -0.09 -1.00 0.00 0.00 179.01 178.54 3ise h ARG 61 N 0.76 0.35 -0.73 2.33 9.65 -0.96 -0.37 114.38 125.40 3ise h ARG 61 Ca 0.14 -0.11 0.04 0.00 -1.10 0.00 0.00 59.98 58.95 3ise h ARG 61 Cb 0.49 -0.03 -0.05 0.00 -1.39 0.00 0.00 29.97 28.99 3ise h ARG 61 CO 0.02 0.55 0.44 0.82 2.80 0.00 0.00 179.97 184.61 3ise h ILE 62 N 0.11 1.05 -0.68 1.20 2.04 -1.20 0.05 117.51 120.08 3ise h ILE 62 Ca 0.06 -0.29 -0.08 0.00 1.00 0.00 0.00 64.86 65.55 3ise h ILE 62 Cb 0.39 0.13 -0.03 0.00 -0.74 0.00 0.00 36.82 36.58 3ise h ILE 62 CO 0.01 0.15 0.11 -0.07 0.00 0.00 0.00 178.15 178.36 3ise h LEU 63 N 0.84 1.08 -0.88 1.44 4.07 -1.15 -1.13 115.31 119.58 3ise h LEU 63 Ca 0.31 -0.26 -0.10 0.00 0.08 0.00 0.00 57.88 57.91 3ise h LEU 63 Cb 0.09 -0.29 -0.01 0.00 1.08 0.00 0.00 40.66 41.53 3ise h LEU 63 CO -0.14 1.06 -0.22 0.15 -1.08 0.00 0.00 178.44 178.21 3ise h PHE 64 N 1.05 0.64 -0.02 1.13 3.57 0.05 -1.80 116.94 121.57 3ise h PHE 64 Ca 0.21 -0.13 0.00 0.00 3.53 0.00 0.00 57.97 61.57 3ise h PHE 64 Cb 0.44 -0.16 0.00 0.00 2.79 0.00 0.00 35.95 39.02 3ise h PHE 64 CO 0.03 0.75 0.00 1.28 -2.23 0.00 0.00 178.31 178.15 3ise n LEU 65 N -4.13 0.27 -0.55 0.59 4.77 -0.10 -4.91 117.00 112.94 3ise n LEU 65 Ca -0.00 -0.11 -0.07 0.00 -0.03 0.00 0.00 56.01 55.80 3ise n LEU 65 Cb 0.40 -0.01 -0.03 0.00 -2.33 0.00 0.00 43.42 41.45 3ise n LEU 65 CO 0.42 0.05 -0.07 -0.62 -1.33 0.00 0.00 177.39 175.85 3ise n GLU 66 N -0.66 -0.52 -1.70 3.23 1.02 -0.68 -3.75 120.64 117.59 3ise n GLU 66 Ca 0.17 0.74 -0.14 0.00 -0.02 0.00 0.00 57.16 57.90 3ise n GLU 66 Cb 0.12 -4.55 0.08 0.00 -0.02 0.00 0.00 31.44 27.07 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 -2.06 0.39 3.28 0.62 0.00 -0.49 -5.01 105.19 101.92 3ise n GLY 67 Ca -0.07 -1.96 -0.34 0.00 0.00 0.00 0.00 46.02 43.65 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 2.70 0.20 0.99 1.43 -1.26 -4.39 118.68 118.34 3ise s LEU 68 Ca 0.41 -0.44 -0.30 0.00 -1.03 0.00 0.00 54.13 52.77 3ise s LEU 68 Cb -0.02 -1.66 -0.08 0.00 0.03 0.00 0.00 46.19 44.45 3ise s LEU 68 CO 0.27 0.01 1.22 -2.84 0.23 0.00 0.00 176.35 175.24 3ise s PRO 69 N 1.27 4.48 -0.50 1.29 0.02 -1.26 -4.98 135.00 135.32 3ise s PRO 69 Ca 0.03 1.92 -0.12 0.00 0.02 0.00 0.00 61.00 62.85 3ise s PRO 69 Cb -0.14 -3.22 0.12 0.00 0.02 0.00 0.00 34.50 31.28 3ise s PRO 69 CO -0.04 -0.10 0.40 1.21 -0.33 0.00 0.00 177.00 178.14 3ise s ASN 70 N 0.08 5.89 0.00 2.53 2.47 -1.26 -4.85 114.94 119.79 3ise s ASN 70 Ca 0.53 -1.86 0.19 0.00 0.42 0.00 0.00 52.86 52.14 3ise s ASN 70 Cb -0.34 -2.09 0.41 0.00 -1.45 0.00 0.00 41.25 37.78 3ise s ASN 70 CO 0.38 -0.75 1.33 0.18 -3.72 0.00 0.00 177.10 174.52 3ise n LEU 71 N 5.04 3.27 0.01 3.21 4.32 -1.26 -4.51 117.00 127.08 3ise n LEU 71 Ca -0.10 -1.68 -0.11 0.00 -0.02 0.00 0.00 56.01 54.10 3ise n LEU 71 Cb 0.41 -0.27 -0.14 0.00 -1.62 0.00 0.00 43.42 41.80 3ise n LEU 71 CO 0.47 0.75 -0.42 -0.61 -1.22 0.00 0.00 177.39 176.37 3ise h GLN 72 N 3.56 0.07 -5.21 3.23 5.75 -2.03 -3.45 115.11 117.05 3ise h GLN 72 Ca 0.00 -0.12 -0.65 0.00 -0.15 0.00 0.00 58.65 57.73 3ise h GLN 72 Cb 0.87 0.05 -0.15 0.00 1.07 0.00 0.00 27.48 29.31 3ise h GLN 72 CO 0.00 0.76 -0.06 -0.51 -2.65 0.00 0.00 178.83 176.37 3ise s ASP 73 N -6.45 6.30 -0.25 -0.69 1.01 -1.26 -5.03 116.67 110.31 3ise s ASP 73 Ca -0.06 -0.12 -0.03 0.00 0.71 0.00 0.00 52.55 53.05 3ise s ASP 73 Cb 0.08 -2.27 0.01 0.00 1.01 0.00 0.00 42.92 41.76 3ise s ASP 73 CO 0.82 -0.51 -0.04 -0.22 0.21 0.00 0.00 175.17 175.44 3ise s LEU 74 N 2.39 3.18 0.00 1.23 2.96 -1.26 -4.86 118.68 122.31 3ise s LEU 74 Ca 0.18 -0.70 0.00 0.00 -0.22 0.00 0.00 54.13 53.39 3ise s LEU 74 Cb -0.15 -1.71 0.00 0.00 0.50 0.00 0.00 46.19 44.82 3ise s LEU 74 CO 0.14 -0.10 0.00 0.61 -1.32 0.00 0.00 176.35 175.67 3ise n GLY 75 N 4.74 -1.37 3.66 7.98 0.00 -1.26 -4.98 105.19 113.96 3ise n GLY 75 Ca -0.17 -1.56 -0.43 0.00 0.00 0.00 0.00 46.02 43.87 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 -0.89 4.28 0.23 1.61 2.47 -1.26 -4.95 119.74 121.24 3ise s LYS 76 Ca 0.00 1.36 -0.30 0.00 -1.56 0.00 0.00 55.97 55.48 3ise s LYS 76 Cb 0.00 -3.63 -0.09 0.00 -1.46 0.00 0.00 37.83 32.65 3ise s LYS 76 CO 0.00 -0.59 1.27 -0.51 0.16 0.00 0.00 175.35 175.67 3ise s LEU 77 N 3.07 4.44 -0.68 5.43 1.02 -1.26 -4.99 118.68 125.71 3ise s LEU 77 Ca 0.45 2.42 -0.13 0.00 0.02 0.00 0.00 54.13 56.88 3ise s LEU 77 Cb -0.15 -3.62 0.17 0.00 0.02 0.00 0.00 46.19 42.61 3ise s LEU 77 CO 0.07 -0.46 0.61 -0.76 0.02 0.00 0.00 176.35 175.84 3ise s LEU 78 N -0.63 6.35 -0.40 1.79 1.43 -1.26 -5.04 118.68 120.92 3ise s LEU 78 Ca 0.53 -2.32 -0.14 0.00 -1.03 0.00 0.00 54.13 51.17 3ise s LEU 78 Cb -0.36 -2.17 0.02 0.00 0.03 0.00 0.00 46.19 43.71 3ise s LEU 78 CO 0.41 -0.67 0.29 -0.63 0.23 0.00 0.00 176.35 175.98 3ise s ILE 79 N 0.76 5.19 1.08 -0.59 -1.09 -1.26 -4.72 121.20 120.58 3ise s ILE 79 Ca 0.11 -0.65 -0.18 0.00 -2.23 0.00 0.00 60.65 57.70 3ise s ILE 79 Cb -0.19 -3.88 0.27 0.00 -1.58 0.00 0.00 42.46 37.07 3ise s ILE 79 CO -0.04 -0.28 1.04 0.61 -1.23 0.00 0.00 174.94 175.04 3ise n GLY 80 N 5.14 -2.52 0.00 6.18 0.00 -1.26 -4.98 105.19 107.75 3ise n GLY 80 Ca -0.11 -1.53 0.00 0.00 0.00 0.00 0.00 46.02 44.38 3ise n GLY 80 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 3ise n GLU 81 N -4.38 -0.42 -3.81 1.61 1.02 -1.26 -4.84 120.64 108.56 3ise n GLU 81 Ca 0.14 -0.28 -0.09 0.00 -0.02 0.00 0.00 57.16 56.91 3ise n GLU 81 Cb 0.54 -0.75 -0.06 0.00 -0.02 0.00 0.00 31.44 31.15 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 -0.02 -0.04 0.38 1.62 2.20 -1.26 -5.02 114.94 112.80 3ise s ASN 82 Ca 0.00 -0.60 0.19 0.00 -0.94 0.00 0.00 52.86 51.51 3ise s ASN 82 Cb 0.00 0.43 1.16 0.00 -2.00 0.00 0.00 41.25 40.84 3ise s ASN 82 CO 0.00 -0.85 1.69 0.74 -2.94 0.00 0.00 177.10 175.74 3ise h THR 83 N 2.52 0.34 0.04 0.54 2.02 -1.99 -0.86 112.91 115.52 3ise h THR 83 Ca -0.33 -0.10 -0.26 0.00 0.77 0.00 0.00 66.41 66.49 3ise h THR 83 Cb 1.23 0.00 0.01 0.00 -1.74 0.00 0.00 68.15 67.66 3ise h THR 83 CO 0.49 0.06 -1.07 -0.61 0.37 0.00 0.00 175.52 174.76 3ise h GLN 84 N 0.31 0.54 -0.18 6.66 4.15 -2.00 -2.27 115.11 122.32 3ise h GLN 84 Ca 0.71 -0.64 -0.07 0.00 0.77 0.00 0.00 58.65 59.42 3ise h GLN 84 Cb 1.81 0.19 -0.01 0.00 0.21 0.00 0.00 27.48 29.68 3ise h GLN 84 CO -0.47 1.25 -0.21 0.93 -1.93 0.00 0.00 178.83 178.40 3ise h GLU 85 N 0.28 0.31 -0.16 1.69 5.08 -1.67 -2.41 114.58 117.70 3ise h GLU 85 Ca -0.13 -0.10 -0.15 0.00 -1.00 0.00 0.00 59.36 57.99 3ise h GLU 85 Cb 1.73 -0.03 0.00 0.00 0.50 0.00 0.00 28.75 30.95 3ise h GLU 85 CO 0.20 0.51 -0.48 0.52 -1.00 0.00 0.00 179.01 178.76 3ise h MET 86 N 0.29 0.61 -0.43 2.33 2.86 -1.16 0.36 114.93 119.79 3ise h MET 86 Ca 0.05 -0.44 -0.05 0.00 -2.06 0.00 0.00 59.70 57.20 3ise h MET 86 Cb 0.53 0.07 -0.02 0.00 0.06 0.00 0.00 31.60 32.25 3ise h MET 86 CO 0.04 1.06 0.06 -0.07 1.06 0.00 0.00 176.91 179.06 3ise h LEU 87 N 0.27 0.62 -0.35 1.22 3.38 -1.37 -2.22 115.31 116.88 3ise h LEU 87 Ca -0.01 -0.11 -0.19 0.00 0.09 0.00 0.00 57.88 57.65 3ise h LEU 87 Cb 1.10 -0.16 -0.00 0.00 0.09 0.00 0.00 40.66 41.68 3ise h LEU 87 CO 0.10 0.65 -0.79 -0.61 0.09 0.00 0.00 178.44 177.89 3ise h GLN 88 N 0.64 0.37 -0.66 1.13 5.75 -1.26 -1.81 115.11 119.27 3ise h GLN 88 Ca 0.14 -0.33 -0.04 0.00 -0.15 0.00 0.00 58.65 58.27 3ise h GLN 88 Cb 0.31 0.08 -0.03 0.00 1.07 0.00 0.00 27.48 28.91 3ise h GLN 88 CO 0.00 0.98 0.26 0.00 -2.65 0.00 0.00 178.83 177.43 3ise h ASP 90 N 0.94 0.59 0.19 0.00 3.32 -1.31 -0.81 116.42 119.34 3ise h ASP 90 Ca 0.22 -0.19 -0.17 0.00 0.02 0.00 0.00 57.03 56.91 3ise h ASP 90 Cb 0.21 -0.16 -0.01 0.00 0.22 0.00 0.00 39.33 39.59 3ise h ASP 90 CO -0.02 0.79 -0.66 0.25 -1.72 0.00 0.00 179.24 177.88 3ise h LEU 91 N 0.53 0.51 -0.18 1.55 5.85 -0.72 0.56 115.31 123.41 3ise h LEU 91 Ca 0.08 -0.31 -0.04 0.00 0.84 0.00 0.00 57.88 58.45 3ise h LEU 91 Cb 0.63 -0.15 -0.01 0.00 0.37 0.00 0.00 40.66 41.51 3ise h LEU 91 CO 0.04 1.03 -0.06 0.78 -0.34 0.00 0.00 178.44 179.90 3ise h ASN 92 N 0.32 0.37 -0.51 1.25 2.35 -0.82 -0.72 115.58 117.81 3ise h ASN 92 Ca -0.02 -0.38 0.09 0.00 -0.55 0.00 0.00 56.30 55.44 3ise h ASN 92 Cb 1.22 -0.10 -0.07 0.00 0.05 0.00 0.00 38.32 39.42 3ise h ASN 92 CO 0.12 0.67 0.09 0.25 -1.65 0.00 0.00 177.43 176.90 3ise h LEU 93 N 0.06 -0.03 -0.95 1.61 5.85 -0.74 -1.80 115.31 119.31 3ise h LEU 93 Ca 0.04 0.10 -0.07 0.00 0.84 0.00 0.00 57.88 58.79 3ise h LEU 93 Cb 0.51 0.14 -0.01 0.00 0.37 0.00 0.00 40.66 41.67 3ise h LEU 93 CO 0.02 0.01 -0.35 -0.33 -0.34 0.00 0.00 178.44 177.45 3ise h GLU 94 N 0.22 0.00 -0.12 1.25 4.39 -0.80 -0.34 114.58 119.17 3ise h GLU 94 Ca 0.26 0.00 -0.07 0.00 0.34 0.00 0.00 59.36 59.88 3ise h GLU 94 Cb 0.35 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 29.00 3ise h GLU 94 CO -0.35 0.35 -0.20 -0.07 -1.16 0.00 0.00 179.01 177.58 3ise h LEU 95 N 0.00 0.39 -0.69 1.33 3.38 -0.32 -2.52 115.31 116.87 3ise h LEU 95 Ca -0.00 -0.54 0.05 0.00 0.09 0.00 0.00 57.88 57.48 3ise h LEU 95 Cb 0.88 -0.11 -0.05 0.00 0.09 0.00 0.00 40.66 41.46 3ise h LEU 95 CO 0.05 0.85 0.40 0.50 0.09 0.00 0.00 178.44 180.33 3ise h LYS 96 N -0.06 0.73 -0.63 1.13 1.63 -1.23 -2.77 116.57 115.37 3ise h LYS 96 Ca 0.01 -0.04 -0.08 0.00 -0.85 0.00 0.00 60.65 59.68 3ise h LYS 96 Cb 0.78 -0.16 -0.02 0.00 -0.60 0.00 0.00 32.23 32.22 3ise h LYS 96 CO 0.05 0.48 0.07 0.00 -3.45 0.00 0.00 179.45 176.60 3ise h ALA 97 N 1.34 0.93 -0.58 5.00 0.00 -0.97 -2.60 119.26 122.39 3ise h ALA 97 Ca 0.30 -0.28 0.04 0.00 0.00 0.00 0.00 54.91 54.97 3ise h ALA 97 Cb 0.15 -0.24 -0.04 0.00 0.00 0.00 0.00 17.79 17.66 3ise h ALA 97 CO -0.17 0.66 0.33 1.15 0.00 0.00 0.00 179.25 181.22 3ise h THR 98 N 0.99 1.01 0.12 0.00 2.02 -1.31 -1.57 112.91 114.17 3ise h THR 98 Ca 0.19 -0.22 -0.01 0.00 0.77 0.00 0.00 66.41 67.15 3ise h THR 98 Cb 0.47 0.32 0.00 0.00 -1.74 0.00 0.00 68.15 67.20 3ise h THR 98 CO 0.02 0.12 -0.06 0.50 0.37 0.00 0.00 175.52 176.47 3ise h LYS 99 N 0.64 -0.15 -0.93 6.66 3.64 -1.20 -1.07 116.57 124.15 3ise h LYS 99 Ca 0.24 0.01 0.02 0.00 -1.27 0.00 0.00 60.65 59.66 3ise h LYS 99 Cb 0.09 0.03 -0.05 0.00 -0.41 0.00 0.00 32.23 31.89 3ise h LYS 99 CO -0.13 -0.06 0.61 -0.44 -2.27 0.00 0.00 179.45 177.16 3ise h ASP 100 N -0.21 1.03 -0.19 4.20 3.32 -1.17 -2.32 116.42 121.09 3ise h ASP 100 Ca -0.02 -0.02 0.03 0.00 0.02 0.00 0.00 57.03 57.05 3ise h ASP 100 Cb 0.16 -0.25 -0.03 0.00 0.22 0.00 0.00 39.33 39.44 3ise h ASP 100 CO 0.03 0.73 0.01 -0.07 -1.72 0.00 0.00 179.24 178.22 3ise h LEU 101 N 1.21 -0.05 -0.54 1.55 4.07 -1.00 -0.08 115.31 120.46 3ise h LEU 101 Ca 0.35 0.04 0.08 0.00 0.08 0.00 0.00 57.88 58.43 3ise h LEU 101 Cb -0.06 0.07 -0.06 0.00 1.08 0.00 0.00 40.66 41.68 3ise h LEU 101 CO -0.09 0.00 0.18 0.03 -1.08 0.00 0.00 178.44 177.48 3ise h ARG 102 N 0.08 0.35 -0.50 1.13 3.08 -0.65 0.11 114.38 117.98 3ise h ARG 102 Ca 0.09 -0.02 -0.11 0.00 0.07 0.00 0.00 59.98 60.01 3ise h ARG 102 Cb 0.11 -0.08 -0.02 0.00 0.08 0.00 0.00 29.97 30.06 3ise h ARG 102 CO -0.14 0.23 -0.11 0.93 -1.07 0.00 0.00 179.97 179.80 3ise h GLU 103 N 0.36 0.96 -0.25 0.04 5.08 -1.32 -1.84 114.58 117.61 3ise h GLU 103 Ca 0.27 -0.36 0.04 0.00 -1.00 0.00 0.00 59.36 58.30 3ise h GLU 103 Cb 0.31 -0.06 -0.04 0.00 0.50 0.00 0.00 28.75 29.47 3ise h GLU 103 CO -0.28 1.03 0.00 0.00 -1.00 0.00 0.00 179.01 178.76 3ise h ALA 104 N 0.90 0.22 -0.24 3.43 0.00 -0.32 -1.50 119.26 121.76 3ise h ALA 104 Ca 0.13 0.07 0.05 0.00 0.00 0.00 0.00 54.91 55.16 3ise h ALA 104 Cb 0.67 0.11 -0.05 0.00 0.00 0.00 0.00 17.79 18.53 3ise h ALA 104 CO 0.05 -0.41 -0.08 0.82 0.00 0.00 0.00 179.25 179.62 3ise h ILE 105 N 0.08 0.70 -0.88 0.00 2.04 -0.68 -1.73 117.51 117.05 3ise h ILE 105 Ca 0.12 0.00 0.19 0.00 1.00 0.00 0.00 64.86 66.16 3ise h ILE 105 Cb 0.15 0.70 -0.11 0.00 -0.74 0.00 0.00 36.82 36.83 3ise h ILE 105 CO -0.20 0.00 0.42 0.58 0.00 0.00 0.00 178.15 178.95 3ise h VAL 106 N -0.04 0.60 -0.21 1.67 2.07 -0.93 -0.42 116.25 118.99 3ise h VAL 106 Ca 0.12 -0.18 -0.15 0.00 0.82 0.00 0.00 66.70 67.32 3ise h VAL 106 Cb 0.22 0.04 0.00 0.00 -1.52 0.00 0.00 31.29 30.03 3ise h VAL 106 CO -0.27 0.09 -0.44 -0.74 0.02 0.00 0.00 177.57 176.24 3ise h HIS 107 N 0.52 0.85 -0.25 1.57 -0.00 -0.83 -1.82 115.15 115.18 3ise h HIS 107 Ca 0.52 -0.31 0.04 0.00 -0.00 0.00 0.00 60.37 60.61 3ise h HIS 107 Cb 0.87 -0.16 -0.04 0.00 -0.00 0.00 0.00 27.41 28.09 3ise h HIS 107 CO -0.11 1.09 0.03 0.00 -0.00 0.00 0.00 177.93 178.94 3ise h GLU 109 N 0.12 0.31 -0.49 0.00 4.57 -1.06 0.43 114.58 118.45 3ise h GLU 109 Ca 0.12 -0.02 0.06 0.00 -1.18 0.00 0.00 59.36 58.34 3ise h GLU 109 Cb 0.14 -0.07 -0.05 0.00 -0.16 0.00 0.00 28.75 28.61 3ise h GLU 109 CO -0.18 0.20 0.21 0.37 -1.18 0.00 0.00 179.01 178.43 3ise h GLN 110 N 0.32 0.39 -0.64 1.92 4.15 -0.58 -2.19 115.11 118.47 3ise h GLN 110 Ca 0.22 -0.02 -0.02 0.00 0.77 0.00 0.00 58.65 59.60 3ise h GLN 110 Cb 0.24 -0.09 -0.01 0.00 0.21 0.00 0.00 27.48 27.83 3ise h GLN 110 CO -0.24 0.26 0.02 1.33 -1.93 0.00 0.00 178.83 178.27 3ise n VAL 111 N -4.96 2.48 -3.53 2.39 0.24 -0.84 -4.96 118.33 109.15 3ise n VAL 111 Ca 0.05 -1.26 -0.22 0.00 -2.04 0.00 0.00 64.34 60.86 3ise n VAL 111 Cb 0.17 -0.31 0.08 0.00 -1.47 0.00 0.00 33.84 32.31 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 0.50 -2.68 -3.20 6.34 8.25 -0.40 -4.95 115.22 119.08 3ise n HIS 112 Ca 0.26 0.98 -0.41 0.00 -0.26 0.00 0.00 57.72 58.29 3ise n HIS 112 Cb 1.11 -4.96 -0.01 0.00 1.12 0.00 0.00 29.99 27.25 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 -2.94 5.65 0.21 0.41 2.03 0.00 -4.86 116.55 117.05 3ise n ASP 113 Ca -0.05 -3.30 0.06 0.00 0.52 0.00 0.00 54.79 52.01 3ise n ASP 113 Cb 0.58 -1.19 0.47 0.00 -0.72 0.00 0.00 41.12 40.26 3ise n ASP 113 CO 0.00 0.00 0.00 1.88 -1.92 0.00 0.00 177.20 177.16 3ise h TYR 114 N 5.61 0.00 -0.22 -0.67 0.05 -1.93 -1.11 116.97 118.70 3ise h TYR 114 Ca 0.19 0.00 -0.19 0.00 0.05 0.00 0.00 58.73 58.79 3ise h TYR 114 Cb 0.70 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.44 3ise h TYR 114 CO 0.89 0.28 -0.59 0.28 -1.05 0.00 0.00 178.16 177.97 3ise h VAL 115 N 0.00 1.29 -0.51 -2.88 2.07 -1.98 0.03 116.25 114.28 3ise h VAL 115 Ca -0.00 -1.79 -0.06 0.00 0.82 0.00 0.00 66.70 65.67 3ise h VAL 115 Cb 0.56 1.83 -0.02 0.00 -1.52 0.00 0.00 31.29 32.14 3ise h VAL 115 CO 0.04 0.57 0.08 0.28 0.02 0.00 0.00 177.57 178.56 3ise h SER 116 N 0.52 0.75 -0.43 0.57 0.02 -1.91 -1.03 113.55 112.04 3ise h SER 116 Ca -0.01 -0.15 -0.05 0.00 -0.84 0.00 0.00 61.79 60.73 3ise h SER 116 Cb 1.21 -0.20 -0.02 0.00 0.14 0.00 0.00 62.40 63.53 3ise h SER 116 CO 0.13 0.77 0.06 -0.09 -1.14 0.00 0.00 176.83 176.56 3ise h ARG 117 N 0.76 0.72 -0.36 3.45 2.43 -1.09 -1.01 114.38 119.28 3ise h ARG 117 Ca 0.16 -0.20 0.01 0.00 -0.81 0.00 0.00 59.98 59.14 3ise h ARG 117 Cb 0.35 -0.08 -0.02 0.00 -0.42 0.00 0.00 29.97 29.80 3ise h ARG 117 CO 0.01 0.76 0.23 0.22 -1.51 0.00 0.00 179.97 179.68 3ise h ASP 118 N 0.58 0.39 -0.20 -3.80 3.58 -0.72 0.30 116.42 116.54 3ise h ASP 118 Ca 0.13 -0.01 0.02 0.00 0.42 0.00 0.00 57.03 57.59 3ise h ASP 118 Cb 0.40 -0.09 -0.02 0.00 1.72 0.00 0.00 39.33 41.34 3ise h ASP 118 CO 0.01 0.28 0.07 0.25 -2.88 0.00 0.00 179.24 176.97 3ise h LEU 119 N 0.47 0.07 -0.76 2.28 6.46 -1.11 -2.24 115.31 120.48 3ise h LEU 119 Ca 0.14 0.02 -0.12 0.00 -0.12 0.00 0.00 57.88 57.79 3ise h LEU 119 Cb -0.03 0.01 -0.01 0.00 -0.73 0.00 0.00 40.66 39.90 3ise h LEU 119 CO -0.04 0.07 -0.40 -0.07 -0.62 0.00 0.00 178.44 177.38 3ise h LEU 120 N 0.16 0.48 -0.95 2.25 3.38 -0.60 -2.31 115.31 117.71 3ise h LEU 120 Ca 0.09 -0.21 -0.02 0.00 0.09 0.00 0.00 57.88 57.82 3ise h LEU 120 Cb 0.06 -0.13 -0.04 0.00 0.09 0.00 0.00 40.66 40.64 3ise h LEU 120 CO -0.09 0.83 0.41 0.11 0.09 0.00 0.00 178.44 179.79 3ise h LYS 121 N 0.38 1.15 -0.34 1.13 1.57 -0.19 -0.20 116.57 120.07 3ise h LYS 121 Ca 0.03 -0.15 -0.01 0.00 -1.87 0.00 0.00 60.65 58.65 3ise h LYS 121 Cb 0.87 -0.22 -0.02 0.00 0.08 0.00 0.00 32.23 32.95 3ise h LYS 121 CO 0.07 0.87 0.17 -0.44 -0.57 0.00 0.00 179.45 179.55 3ise h ASP 122 N 1.15 0.44 -0.48 0.86 3.45 -1.03 -0.92 116.42 119.89 3ise h ASP 122 Ca 0.28 -0.12 0.01 0.00 0.43 0.00 0.00 57.03 57.64 3ise h ASP 122 Cb 0.08 -0.11 -0.03 0.00 -0.56 0.00 0.00 39.33 38.71 3ise h ASP 122 CO -0.04 0.44 0.30 0.40 -1.57 0.00 0.00 179.24 178.76 3ise h ILE 123 N 0.41 1.08 -0.35 0.35 2.04 -1.20 -2.59 117.51 117.26 3ise h ILE 123 Ca 0.12 -0.21 0.07 0.00 1.00 0.00 0.00 64.86 65.84 3ise h ILE 123 Cb 0.11 0.43 -0.07 0.00 -0.74 0.00 0.00 36.82 36.55 3ise h ILE 123 CO -0.02 0.11 -0.08 0.25 0.00 0.00 0.00 178.15 178.42 3ise h LEU 124 N 0.60 -0.31 -1.07 1.44 5.85 -0.67 -1.30 115.31 119.85 3ise h LEU 124 Ca 0.18 0.10 0.08 0.00 0.84 0.00 0.00 57.88 59.09 3ise h LEU 124 Cb -0.02 0.21 -0.07 0.00 0.37 0.00 0.00 40.66 41.15 3ise h LEU 124 CO -0.07 -0.11 0.62 -0.08 -0.34 0.00 0.00 178.44 178.47 3ise h GLU 125 N 0.01 1.04 -0.22 1.25 4.81 -0.81 -0.63 114.58 120.03 3ise h GLU 125 Ca 0.17 -0.06 -0.20 0.00 -0.13 0.00 0.00 59.36 59.14 3ise h GLU 125 Cb 0.26 -0.23 0.00 0.00 0.63 0.00 0.00 28.75 29.40 3ise h GLU 125 CO -0.35 0.69 -0.64 1.03 -0.73 0.00 0.00 179.01 179.00 3ise h SER 126 N 1.07 0.90 -0.15 1.04 0.87 -0.92 -1.87 113.55 114.48 3ise h SER 126 Ca 0.43 -0.52 -0.09 0.00 -1.23 0.00 0.00 61.79 60.38 3ise h SER 126 Cb 0.26 -0.26 -0.02 0.00 -0.44 0.00 0.00 62.40 61.94 3ise h SER 126 CO -0.18 1.31 -0.17 -0.33 -0.53 0.00 0.00 176.83 176.94 3ise h GLU 127 N 0.57 0.56 -0.56 2.24 4.39 -0.60 -1.30 114.58 119.88 3ise h GLU 127 Ca -0.01 -0.18 -0.04 0.00 0.34 0.00 0.00 59.36 59.47 3ise h GLU 127 Cb 1.25 -0.05 -0.03 0.00 -0.10 0.00 0.00 28.75 29.83 3ise h GLU 127 CO 0.13 0.70 0.20 0.93 -1.16 0.00 0.00 179.01 179.82 3ise h GLU 128 N 0.50 0.83 -0.25 2.33 5.08 -0.75 0.19 114.58 122.51 3ise h GLU 128 Ca 0.08 -0.14 -0.13 0.00 -1.00 0.00 0.00 59.36 58.18 3ise h GLU 128 Cb 0.58 -0.14 -0.01 0.00 0.50 0.00 0.00 28.75 29.68 3ise h GLU 128 CO 0.04 0.70 -0.37 0.93 -1.00 0.00 0.00 179.01 179.30 3ise h GLU 129 N 0.81 0.55 -0.41 2.33 5.08 -0.89 0.05 114.58 122.10 3ise h GLU 129 Ca 0.19 -0.27 -0.06 0.00 -1.00 0.00 0.00 59.36 58.22 3ise h GLU 129 Cb 0.19 -0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.43 3ise h GLU 129 CO -0.01 0.84 0.02 1.25 -1.00 0.00 0.00 179.01 180.11 3ise h HIS 130 N 0.46 0.78 0.20 4.33 2.76 -0.47 -1.70 115.15 121.52 3ise h HIS 130 Ca 0.05 -0.13 0.01 0.00 -2.20 0.00 0.00 60.37 58.10 3ise h HIS 130 Cb 0.86 -0.21 -0.04 0.00 1.55 0.00 0.00 27.41 29.57 3ise h HIS 130 CO 0.03 0.77 -0.52 0.82 -1.30 0.00 0.00 177.93 177.73 3ise h ILE 131 N 0.56 0.01 -0.97 6.26 2.04 -0.33 -1.26 117.51 123.83 3ise h ILE 131 Ca 0.12 0.00 0.32 0.00 1.00 0.00 0.00 64.86 66.30 3ise h ILE 131 Cb 0.45 0.01 -0.17 0.00 -0.74 0.00 0.00 36.82 36.37 3ise h ILE 131 CO 0.02 0.00 0.34 -0.78 0.00 0.00 0.00 178.15 177.73 3ise h ASP 132 N -0.81 0.07 0.32 1.72 3.58 -0.89 0.09 116.42 120.50 3ise h ASP 132 Ca -0.02 0.24 -0.02 0.00 0.42 0.00 0.00 57.03 57.66 3ise h ASP 132 Cb 0.78 0.31 0.00 0.00 1.72 0.00 0.00 39.33 42.14 3ise h ASP 132 CO -0.24 -0.31 -0.15 0.22 -2.88 0.00 0.00 179.24 175.88 3ise h TYR 133 N 0.10 -0.40 0.88 0.28 3.20 -0.67 -2.04 116.97 118.32 3ise h TYR 133 Ca 0.70 -0.01 -0.04 0.00 3.14 0.00 0.00 58.73 62.52 3ise h TYR 133 Cb 1.64 0.13 0.00 0.00 1.54 0.00 0.00 36.73 40.05 3ise h TYR 133 CO -0.20 -0.14 -0.46 -0.07 -1.64 0.00 0.00 178.16 175.66 3ise h LEU 134 N -0.61 -1.11 -0.85 2.82 -0.00 -0.32 -1.95 115.31 113.30 3ise h LEU 134 Ca -0.04 0.05 0.19 0.00 -0.00 0.00 0.00 57.88 58.08 3ise h LEU 134 Cb 0.44 0.30 -0.16 0.00 -0.00 0.00 0.00 40.66 41.24 3ise h LEU 134 CO 0.07 -0.75 -0.09 -0.33 -0.00 0.00 0.00 178.44 177.34 3ise h GLU 135 N -1.22 0.04 -0.86 1.13 5.08 -1.08 0.17 114.58 117.84 3ise h GLU 135 Ca -0.12 -0.00 -0.03 0.00 -1.00 0.00 0.00 59.36 58.21 3ise h GLU 135 Cb 0.95 -0.01 -0.04 0.00 0.50 0.00 0.00 28.75 30.15 3ise h GLU 135 CO 0.17 0.02 0.43 1.15 -1.00 0.00 0.00 179.01 179.79 3ise h THR 136 N 0.04 1.26 0.43 1.13 2.02 -1.10 -0.94 112.91 115.75 3ise h THR 136 Ca 0.45 -0.70 -0.02 0.00 0.77 0.00 0.00 66.41 66.91 3ise h THR 136 Cb 0.79 0.14 0.00 0.00 -1.74 0.00 0.00 68.15 67.34 3ise h THR 136 CO -0.82 0.31 -0.21 1.56 0.37 0.00 0.00 175.52 176.73 3ise h GLN 137 N 1.22 -0.56 -0.86 6.66 1.08 0.07 0.14 115.11 122.86 3ise h GLN 137 Ca 0.30 0.04 0.22 0.00 -1.45 0.00 0.00 58.65 57.76 3ise h GLN 137 Cb 0.09 0.13 -0.15 0.00 -0.05 0.00 0.00 27.48 27.50 3ise h GLN 137 CO -0.04 -0.29 0.11 -0.07 -0.95 0.00 0.00 178.83 177.59 3ise h LEU 138 N -0.76 -0.23 -0.38 1.46 4.07 -0.95 0.92 115.31 119.45 3ise h LEU 138 Ca -0.06 0.22 -0.15 0.00 0.08 0.00 0.00 57.88 57.97 3ise h LEU 138 Cb 0.53 0.35 -0.01 0.00 1.08 0.00 0.00 40.66 42.61 3ise h LEU 138 CO 0.10 -0.21 -0.33 1.23 -1.08 0.00 0.00 178.44 178.14 3ise h GLY 139 N 0.12 0.97 0.31 0.83 0.00 -0.79 -2.63 103.07 101.89 3ise h GLY 139 Ca 0.52 -0.97 0.13 0.00 0.00 0.00 0.00 47.33 47.01 3ise h GLY 139 CO -0.72 0.88 0.46 1.41 0.00 0.00 0.00 176.54 178.56 3ise h LEU 140 N 0.70 0.59 0.06 3.11 3.38 0.11 0.13 115.31 123.40 3ise h LEU 140 Ca 0.07 0.08 0.01 0.00 0.09 0.00 0.00 57.88 58.12 3ise h LEU 140 Cb 0.92 -0.02 -0.02 0.00 0.09 0.00 0.00 40.66 41.63 3ise h LEU 140 CO 0.08 0.28 -0.10 0.40 0.09 0.00 0.00 178.44 179.19 3ise h ILE 141 N 0.69 0.75 -0.77 1.22 2.04 -0.65 0.36 117.51 121.15 3ise h ILE 141 Ca 0.45 0.00 0.14 0.00 1.00 0.00 0.00 64.86 66.45 3ise h ILE 141 Cb 0.57 0.75 -0.09 0.00 -0.74 0.00 0.00 36.82 37.31 3ise h ILE 141 CO -0.33 0.00 0.33 1.56 0.00 0.00 0.00 178.15 179.71 3ise h GLN 142 N -0.21 0.48 0.00 2.37 1.08 -1.04 0.11 115.11 117.90 3ise h GLN 142 Ca 0.02 -0.03 0.00 0.00 -1.45 0.00 0.00 58.65 57.19 3ise h GLN 142 Cb 0.23 -0.11 0.00 0.00 -0.05 0.00 0.00 27.48 27.55 3ise h GLN 142 CO -0.06 0.31 -0.36 1.63 -0.95 0.00 0.00 178.83 179.40 3ise n LYS 143 N -4.96 0.24 0.00 1.46 5.02 0.41 -4.01 118.16 116.32 3ise n LYS 143 Ca 0.15 0.12 0.00 0.00 -2.02 0.00 0.00 58.31 56.56 3ise n LYS 143 Cb 0.41 -1.70 0.00 0.00 -0.02 0.00 0.00 35.03 33.71 3ise n LYS 143 CO 0.00 0.00 0.00 1.33 -0.52 0.00 0.00 177.40 178.21 3ise n VAL 144 N -2.09 0.00 0.00 -0.18 0.24 0.11 -5.06 118.33 111.35 3ise n VAL 144 Ca 0.04 -0.40 0.00 0.00 -2.04 0.00 0.00 64.34 61.94 3ise n VAL 144 Cb 0.42 0.94 0.00 0.00 -1.47 0.00 0.00 33.84 33.73 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 1.06 -0.47 0.33 7.63 0.00 0.02 -4.34 105.19 109.42 3ise n GLY 145 Ca 0.00 -1.33 0.20 0.00 0.00 0.00 0.00 46.02 44.88 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 0.33 0.09 0.99 5.85 -1.90 -1.43 115.31 119.23 3ise h LEU 146 Ca 0.00 0.19 -0.26 0.00 0.84 0.00 0.00 57.88 58.65 3ise h LEU 146 Cb 0.00 0.18 0.02 0.00 0.37 0.00 0.00 40.66 41.24 3ise h LEU 146 CO 0.00 -0.13 -1.06 -0.33 -0.34 0.00 0.00 178.44 176.58 3ise h GLU 147 N 0.29 0.56 -0.41 1.25 5.08 -1.93 -1.78 114.58 117.65 3ise h GLU 147 Ca 0.66 -0.72 0.03 0.00 -1.00 0.00 0.00 59.36 58.33 3ise h GLU 147 Cb 1.44 0.23 -0.04 0.00 0.50 0.00 0.00 28.75 30.89 3ise h GLU 147 CO -0.62 1.31 0.20 -0.91 -1.00 0.00 0.00 179.01 177.99 3ise h ASN 148 N 0.15 0.28 -0.24 1.42 2.35 -1.71 -1.74 115.58 116.08 3ise h ASN 148 Ca -0.16 0.02 0.04 0.00 -0.55 0.00 0.00 56.30 55.66 3ise h ASN 148 Cb 1.76 -0.03 -0.04 0.00 0.05 0.00 0.00 38.32 40.06 3ise h ASN 148 CO 0.20 0.20 0.01 0.22 -1.65 0.00 0.00 177.43 176.41 3ise h TYR 149 N 0.40 0.00 -0.15 1.19 3.20 -1.24 -1.27 116.97 119.10 3ise h TYR 149 Ca 0.18 0.02 -0.04 0.00 3.14 0.00 0.00 58.73 62.03 3ise h TYR 149 Cb 0.09 0.04 -0.01 0.00 1.54 0.00 0.00 36.73 38.39 3ise h TYR 149 CO -0.11 -0.03 -0.07 -0.07 -1.64 0.00 0.00 178.16 176.24 3ise h LEU 150 N 0.09 0.20 0.45 2.82 3.38 -1.23 -2.96 115.31 118.07 3ise h LEU 150 Ca 0.11 -0.03 -0.02 0.00 0.09 0.00 0.00 57.88 58.03 3ise h LEU 150 Cb 0.14 -0.05 0.00 0.00 0.09 0.00 0.00 40.66 40.84 3ise h LEU 150 CO -0.19 0.31 -0.22 -0.61 0.09 0.00 0.00 178.44 177.83 3ise h GLN 151 N 0.22 -0.58 0.00 1.13 4.15 -0.65 -2.52 115.11 116.85 3ise h GLN 151 Ca 0.05 0.04 0.00 0.00 0.77 0.00 0.00 58.65 59.51 3ise h GLN 151 Cb 0.27 0.13 0.00 0.00 0.21 0.00 0.00 27.48 28.09 3ise h GLN 151 CO 0.01 -0.28 0.00 0.43 -1.93 0.00 0.00 178.83 177.06 3ise n SER 152 N -5.25 0.00 -0.28 -0.69 7.64 -0.54 -1.32 113.62 113.18 3ise n SER 152 Ca -0.11 0.22 0.09 0.00 1.01 0.00 0.00 58.87 60.08 3ise n SER 152 Cb 0.30 -0.24 0.17 0.00 -1.01 0.00 0.00 64.21 63.42 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 -1.24 0.15 -0.03 1.43 8.25 -0.96 -4.61 115.22 118.20 3ise n HIS 153 Ca 0.01 -1.07 -0.16 0.00 -0.26 0.00 0.00 57.72 56.23 3ise n HIS 153 Cb 0.01 -0.20 -0.13 0.00 1.12 0.00 0.00 29.99 30.79 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 0.39 0.10 -6.20 -0.41 2.07 -1.15 -2.86 114.93 106.87 3ise h MET 154 Ca 0.01 -0.17 -0.58 0.00 -2.07 0.00 0.00 59.70 56.89 3ise h MET 154 Cb 1.08 0.06 -0.07 0.00 -1.87 0.00 0.00 31.60 30.80 3ise h MET 154 CO 0.04 1.08 -0.57 -1.01 1.07 0.00 0.00 176.91 177.52 3ise s HIS 155 N -2.29 3.15 -2.06 -0.22 3.76 -1.26 -2.25 115.29 114.12 3ise s HIS 155 Ca -0.18 -0.01 0.32 0.00 -0.15 0.00 0.00 55.06 55.04 3ise s HIS 155 Cb -0.01 -1.52 1.81 0.00 1.11 0.00 0.00 32.58 33.96 3ise s HIS 155 CO 0.73 0.52 2.17 0.39 -0.85 0.00 0.00 174.74 177.70