#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 0.35 -0.23 1.61 2.03 -1.26 -4.80 116.55 114.25 3ise n ASP 4 Ca 0.00 1.06 0.04 0.00 0.52 0.00 0.00 54.79 56.41 3ise n ASP 4 Cb 0.00 -0.82 0.29 0.00 -0.72 0.00 0.00 41.12 39.87 3ise n ASP 4 CO 0.00 0.00 0.00 0.50 -1.92 0.00 0.00 177.20 175.78 3ise h LYS 5 N 3.29 0.89 0.02 -0.67 3.64 -2.00 -2.16 116.57 119.58 3ise h LYS 5 Ca -0.44 -0.05 -0.21 0.00 -1.27 0.00 0.00 60.65 58.68 3ise h LYS 5 Cb 1.27 -0.20 -0.01 0.00 -0.41 0.00 0.00 32.23 32.88 3ise h LYS 5 CO 0.68 0.59 -0.94 0.87 -2.27 0.00 0.00 179.45 178.38 3ise h LYS 6 N 0.91 0.20 0.24 1.90 1.57 -1.99 -2.90 116.57 116.49 3ise h LYS 6 Ca 0.33 -0.24 0.01 0.00 -1.87 0.00 0.00 60.65 58.87 3ise h LYS 6 Cb 0.13 0.07 -0.03 0.00 0.08 0.00 0.00 32.23 32.49 3ise h LYS 6 CO -0.10 1.00 -0.33 0.28 -0.57 0.00 0.00 179.45 179.72 3ise h VAL 7 N 0.10 0.30 -0.85 0.50 2.07 -1.77 -0.49 116.25 116.12 3ise h VAL 7 Ca -0.05 0.00 0.19 0.00 0.82 0.00 0.00 66.70 67.65 3ise h VAL 7 Cb 1.59 0.30 -0.06 0.00 -1.52 0.00 0.00 31.29 31.61 3ise h VAL 7 CO 0.14 0.00 0.57 0.40 0.02 0.00 0.00 177.57 178.70 3ise h ILE 8 N -0.63 0.71 -0.36 4.57 2.04 -1.46 0.18 117.51 122.56 3ise h ILE 8 Ca 0.00 -0.13 -0.09 0.00 1.00 0.00 0.00 64.86 65.64 3ise h ILE 8 Cb 0.61 0.29 -0.01 0.00 -0.74 0.00 0.00 36.82 36.97 3ise h ILE 8 CO -0.12 0.07 -0.12 1.56 0.00 0.00 0.00 178.15 179.54 3ise h GLN 9 N 0.39 0.71 -0.42 2.37 4.20 -1.15 -1.16 115.11 120.05 3ise h GLN 9 Ca 0.43 -0.29 -0.05 0.00 0.06 0.00 0.00 58.65 58.80 3ise h GLN 9 Cb 1.09 -0.03 -0.02 0.00 0.30 0.00 0.00 27.48 28.82 3ise h GLN 9 CO -0.15 0.88 0.06 0.45 -0.67 0.00 0.00 178.83 179.40 3ise h HIS 10 N 0.50 0.74 -0.60 2.96 3.86 0.45 -1.16 115.15 121.90 3ise h HIS 10 Ca 0.09 -0.11 -0.00 0.00 -1.16 0.00 0.00 60.37 59.19 3ise h HIS 10 Cb 0.64 -0.20 -0.03 0.00 1.06 0.00 0.00 27.41 28.88 3ise h HIS 10 CO 0.05 0.72 0.36 -0.07 0.86 0.00 0.00 177.93 179.86 3ise h LEU 11 N 0.54 0.71 -0.68 2.43 3.38 -0.61 -0.58 115.31 120.50 3ise h LEU 11 Ca 0.13 -0.04 -0.11 0.00 0.09 0.00 0.00 57.88 57.95 3ise h LEU 11 Cb 0.39 -0.18 -0.02 0.00 0.09 0.00 0.00 40.66 40.94 3ise h LEU 11 CO 0.01 0.55 -0.51 0.78 0.09 0.00 0.00 178.44 179.36 3ise h ASN 12 N 0.82 0.00 -0.32 -0.43 2.35 -0.99 -0.83 115.58 116.18 3ise h ASN 12 Ca 0.22 0.00 -0.14 0.00 -0.55 0.00 0.00 56.30 55.83 3ise h ASN 12 Cb -0.03 0.00 -0.00 0.00 0.05 0.00 0.00 38.32 38.33 3ise h ASN 12 CO -0.04 0.51 -0.34 0.50 -1.65 0.00 0.00 177.43 176.41 3ise h LYS 13 N 0.00 0.80 -0.26 0.81 3.64 -0.14 -0.18 116.57 121.25 3ise h LYS 13 Ca -0.01 -0.43 -0.02 0.00 -1.27 0.00 0.00 60.65 58.93 3ise h LYS 13 Cb 1.09 0.02 -0.01 0.00 -0.41 0.00 0.00 32.23 32.92 3ise h LYS 13 CO 0.07 1.06 0.10 0.82 -2.27 0.00 0.00 179.45 179.23 3ise h ILE 14 N 0.58 1.18 -0.93 2.00 1.08 -1.02 -1.30 117.51 119.10 3ise h ILE 14 Ca 0.05 -0.56 0.07 0.00 -0.39 0.00 0.00 64.86 64.03 3ise h ILE 14 Cb 0.93 1.07 -0.06 0.00 -3.07 0.00 0.00 36.82 35.69 3ise h ILE 14 CO 0.08 0.19 0.60 0.25 -0.69 0.00 0.00 178.15 178.58 3ise h LEU 15 N 0.26 0.93 -0.57 1.44 5.85 -1.14 -0.79 115.31 121.29 3ise h LEU 15 Ca 0.08 0.01 0.09 0.00 0.84 0.00 0.00 57.88 58.90 3ise h LEU 15 Cb 0.20 -0.19 -0.07 0.00 0.37 0.00 0.00 40.66 40.97 3ise h LEU 15 CO -0.01 0.60 0.19 1.23 -0.34 0.00 0.00 178.44 180.11 3ise h GLY 16 N 1.06 0.77 1.26 3.75 0.00 -0.13 -1.93 103.07 107.84 3ise h GLY 16 Ca 0.40 -0.10 -0.08 0.00 0.00 0.00 0.00 47.33 47.55 3ise h GLY 16 CO -0.15 -0.02 0.00 3.43 0.00 0.00 0.00 176.54 179.79 3ise h ASN 17 N 0.37 0.87 -0.48 0.19 2.35 -0.10 -3.20 115.58 115.58 3ise h ASN 17 Ca 0.28 -0.22 -0.11 0.00 -0.55 0.00 0.00 56.30 55.70 3ise h ASN 17 Cb 0.35 -0.23 -0.02 0.00 0.05 0.00 0.00 38.32 38.47 3ise h ASN 17 CO -0.30 0.93 -0.13 -0.33 -1.65 0.00 0.00 177.43 175.95 3ise h GLU 18 N 0.83 0.97 -0.35 0.81 4.39 -0.87 -1.68 114.58 118.68 3ise h GLU 18 Ca 0.16 -0.36 -0.00 0.00 0.34 0.00 0.00 59.36 59.49 3ise h GLU 18 Cb 0.49 -0.06 -0.02 0.00 -0.10 0.00 0.00 28.75 29.06 3ise h GLU 18 CO 0.02 1.03 0.20 -0.07 -1.16 0.00 0.00 179.01 179.03 3ise h LEU 19 N 0.86 0.41 -0.06 1.33 3.38 -1.36 0.93 115.31 120.80 3ise h LEU 19 Ca 0.13 -0.02 -0.09 0.00 0.09 0.00 0.00 57.88 57.99 3ise h LEU 19 Cb 0.69 -0.10 0.00 0.00 0.09 0.00 0.00 40.66 41.34 3ise h LEU 19 CO 0.05 0.33 -0.30 0.40 0.09 0.00 0.00 178.44 179.01 3ise h ILE 20 N 0.48 1.44 -0.39 1.22 2.04 -1.51 -3.03 117.51 117.75 3ise h ILE 20 Ca 0.13 -1.73 0.06 0.00 1.00 0.00 0.00 64.86 64.32 3ise h ILE 20 Cb -0.00 2.37 -0.06 0.00 -0.74 0.00 0.00 36.82 38.39 3ise h ILE 20 CO -0.02 0.49 0.06 0.00 0.00 0.00 0.00 178.15 178.68 3ise h ALA 21 N 0.41 0.41 -0.21 1.87 0.00 -0.73 0.90 119.26 121.91 3ise h ALA 21 Ca -0.02 0.09 0.05 0.00 0.00 0.00 0.00 54.91 55.03 3ise h ALA 21 Cb 0.96 0.13 -0.06 0.00 0.00 0.00 0.00 17.79 18.82 3ise h ALA 21 CO 0.06 -0.35 -0.19 0.82 0.00 0.00 0.00 179.25 179.60 3ise h ILE 22 N 0.17 0.50 -0.40 0.00 2.04 -0.86 0.67 117.51 119.64 3ise h ILE 22 Ca 0.19 0.00 -0.12 0.00 1.00 0.00 0.00 64.86 65.94 3ise h ILE 22 Cb 0.24 0.50 -0.01 0.00 -0.74 0.00 0.00 36.82 36.81 3ise h ILE 22 CO -0.27 0.00 -0.20 0.78 0.00 0.00 0.00 178.15 178.46 3ise h ASN 23 N -0.20 0.87 0.46 1.72 4.21 -1.37 -1.31 115.58 119.95 3ise h ASN 23 Ca 0.12 -0.41 -0.02 0.00 1.21 0.00 0.00 56.30 57.20 3ise h ASN 23 Cb 0.39 -0.24 0.00 0.00 -1.12 0.00 0.00 38.32 37.35 3ise h ASN 23 CO -0.33 1.08 -0.22 -0.61 -1.29 0.00 0.00 177.43 176.07 3ise h GLN 24 N 0.65 -0.59 -0.60 0.81 4.15 -0.60 -0.59 115.11 118.33 3ise h GLN 24 Ca 0.09 0.04 -0.05 0.00 0.77 0.00 0.00 58.65 59.50 3ise h GLN 24 Cb 0.76 0.13 -0.03 0.00 0.21 0.00 0.00 27.48 28.56 3ise h GLN 24 CO 0.06 -0.38 0.17 1.88 -1.93 0.00 0.00 178.83 178.63 3ise h TYR 25 N -0.65 0.96 -0.28 3.99 0.05 -0.91 -0.29 116.97 119.84 3ise h TYR 25 Ca -0.06 -0.09 -0.02 0.00 0.05 0.00 0.00 58.73 58.61 3ise h TYR 25 Cb 0.49 -0.28 -0.01 0.00 1.01 0.00 0.00 36.73 37.94 3ise h TYR 25 CO -0.04 0.78 0.09 0.35 -1.05 0.00 0.00 178.16 178.30 3ise h PHE 26 N 0.89 0.45 -0.11 4.88 3.04 -1.20 0.64 116.94 125.53 3ise h PHE 26 Ca 0.20 -0.04 -0.01 0.00 3.98 0.00 0.00 57.97 62.09 3ise h PHE 26 Cb 0.29 -0.13 -0.00 0.00 2.56 0.00 0.00 35.95 38.67 3ise h PHE 26 CO 0.02 0.47 0.03 1.25 -2.02 0.00 0.00 178.31 178.06 3ise h LEU 27 N 0.29 0.17 -1.06 0.59 5.85 -0.80 -1.32 115.31 119.03 3ise h LEU 27 Ca 0.09 -0.23 0.15 0.00 0.84 0.00 0.00 57.88 58.73 3ise h LEU 27 Cb 0.23 -0.05 -0.09 0.00 0.37 0.00 0.00 40.66 41.13 3ise h LEU 27 CO -0.00 0.36 0.62 0.45 -0.34 0.00 0.00 178.44 179.52 3ise h HIS 28 N -0.02 1.06 -0.27 1.25 3.86 -0.98 0.75 115.15 120.81 3ise h HIS 28 Ca 0.04 0.03 -0.02 0.00 -1.16 0.00 0.00 60.37 59.26 3ise h HIS 28 Cb 0.25 -0.33 -0.01 0.00 1.06 0.00 0.00 27.41 28.38 3ise h HIS 28 CO 0.01 0.34 0.09 1.03 0.86 0.00 0.00 177.93 180.25 3ise h SER 29 N 0.85 0.38 0.61 2.45 0.87 -0.37 -2.18 113.55 116.16 3ise h SER 29 Ca 0.52 -0.20 -0.07 0.00 -1.23 0.00 0.00 61.79 60.81 3ise h SER 29 Cb 0.71 -0.10 -0.01 0.00 -0.44 0.00 0.00 62.40 62.56 3ise h SER 29 CO -0.30 0.48 -0.34 0.03 -0.53 0.00 0.00 176.83 176.17 3ise h ARG 30 N 0.27 0.00 -0.10 2.24 -0.00 -0.05 -0.32 114.38 116.41 3ise h ARG 30 Ca 0.09 0.00 -0.09 0.00 -0.50 0.00 0.00 59.98 59.48 3ise h ARG 30 Cb 0.23 0.00 0.00 0.00 0.00 0.00 0.00 29.97 30.20 3ise h ARG 30 CO -0.00 0.34 -0.28 0.52 0.00 0.00 0.00 179.97 180.54 3ise h MET 31 N 0.00 0.37 -0.76 0.04 2.86 -0.79 -1.97 114.93 114.69 3ise h MET 31 Ca -0.00 -0.26 0.02 0.00 -2.06 0.00 0.00 59.70 57.39 3ise h MET 31 Cb 0.74 0.04 -0.04 0.00 0.06 0.00 0.00 31.60 32.40 3ise h MET 31 CO 0.04 0.88 0.50 -1.49 1.06 0.00 0.00 176.91 177.90 3ise h TRP 32 N -0.07 0.94 -0.66 -0.22 6.55 -1.19 -0.93 115.95 120.37 3ise h TRP 32 Ca -0.01 0.02 -0.01 0.00 0.95 0.00 0.00 58.89 59.85 3ise h TRP 32 Cb 0.89 -0.32 -0.03 0.00 -0.86 0.00 0.00 29.16 28.85 3ise h TRP 32 CO 0.11 0.57 0.37 -0.91 -1.05 0.00 0.00 178.44 177.54 3ise h ASN 33 N 1.00 0.83 -0.65 -3.49 -0.26 -0.99 -1.15 115.58 110.87 3ise h ASN 33 Ca 0.29 -0.09 -0.03 0.00 -0.56 0.00 0.00 56.30 55.91 3ise h ASN 33 Cb -0.07 -0.21 -0.03 0.00 -1.06 0.00 0.00 38.32 36.95 3ise h ASN 33 CO -0.08 0.68 0.31 -0.78 -1.06 0.00 0.00 177.43 176.50 3ise h ASP 34 N 0.91 0.88 0.91 5.81 3.58 -0.84 -1.85 116.42 125.82 3ise h ASP 34 Ca 0.23 -0.10 0.00 0.00 0.42 0.00 0.00 57.03 57.58 3ise h ASP 34 Cb 0.03 -0.23 0.00 0.00 1.72 0.00 0.00 39.33 40.86 3ise h ASP 34 CO -0.04 0.76 0.00 0.79 -2.88 0.00 0.00 179.24 177.87 3ise n TRP 35 N -4.33 0.46 -0.23 0.28 8.01 -0.40 -4.89 117.44 116.35 3ise n TRP 35 Ca 0.06 0.16 0.00 0.00 -1.31 0.00 0.00 57.50 56.41 3ise n TRP 35 Cb 0.14 -0.76 0.00 0.00 -2.01 0.00 0.00 31.31 28.69 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 0.65 0.88 3.11 6.99 0.00 -0.70 -5.01 105.19 111.11 3ise n GLY 36 Ca 0.04 -0.03 -0.44 0.00 0.00 0.00 0.00 46.02 45.60 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 6.14 0.23 0.99 4.77 -0.48 -4.49 117.00 124.16 3ise n LEU 37 Ca 0.00 -5.08 0.12 0.00 -0.03 0.00 0.00 56.01 51.02 3ise n LEU 37 Cb 0.00 -1.37 0.40 0.00 -2.33 0.00 0.00 43.42 40.12 3ise n LEU 37 CO 0.00 1.53 0.83 0.11 -1.33 0.00 0.00 177.39 178.53 3ise h LYS 38 N 5.88 0.00 0.15 3.23 1.57 -1.01 -1.80 116.57 124.59 3ise h LYS 38 Ca 0.22 0.00 -0.29 0.00 -1.87 0.00 0.00 60.65 58.71 3ise h LYS 38 Cb 0.70 0.00 0.01 0.00 0.08 0.00 0.00 32.23 33.02 3ise h LYS 38 CO 1.27 0.11 -1.33 -0.09 -0.57 0.00 0.00 179.45 178.84 3ise h ARG 39 N 0.00 0.32 -0.38 3.15 2.43 -1.59 -0.60 114.38 117.71 3ise h ARG 39 Ca -0.00 -0.55 -0.08 0.00 -0.81 0.00 0.00 59.98 58.54 3ise h ARG 39 Cb 0.82 0.20 -0.02 0.00 -0.42 0.00 0.00 29.97 30.56 3ise h ARG 39 CO 0.01 1.25 -0.09 -0.07 -1.51 0.00 0.00 179.97 179.56 3ise h LEU 40 N 0.09 0.63 -0.37 3.80 3.38 -1.60 -2.54 115.31 118.70 3ise h LEU 40 Ca -0.17 -0.17 -0.07 0.00 0.09 0.00 0.00 57.88 57.56 3ise h LEU 40 Cb 2.02 -0.17 -0.01 0.00 0.09 0.00 0.00 40.66 42.59 3ise h LEU 40 CO 0.21 0.76 -0.05 1.23 0.09 0.00 0.00 178.44 180.68 3ise h GLY 41 N 0.95 0.74 1.25 0.83 0.00 -1.07 -2.09 103.07 103.69 3ise h GLY 41 Ca 0.11 -0.59 -0.12 0.00 0.00 0.00 0.00 47.33 46.73 3ise h GLY 41 CO 0.03 0.54 -0.20 0.00 0.00 0.00 0.00 176.54 176.91 3ise h ALA 42 N 0.84 0.82 -0.41 3.60 0.00 -1.16 -1.25 119.26 121.71 3ise h ALA 42 Ca 0.10 -0.37 -0.11 0.00 0.00 0.00 0.00 54.91 54.52 3ise h ALA 42 Cb 0.55 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 18.16 3ise h ALA 42 CO 0.03 0.65 -0.20 1.25 0.00 0.00 0.00 179.25 180.98 3ise h HIS 43 N 0.75 0.89 0.09 0.00 6.17 -1.29 -2.45 115.15 119.32 3ise h HIS 43 Ca 0.11 -0.20 -0.25 0.00 0.71 0.00 0.00 60.37 60.74 3ise h HIS 43 Cb 0.74 -0.22 -0.00 0.00 2.52 0.00 0.00 27.41 30.45 3ise h HIS 43 CO 0.04 0.92 -1.15 1.49 0.71 0.00 0.00 177.93 179.94 3ise h GLU 44 N 0.70 0.23 -0.84 5.26 4.57 -1.29 -1.21 114.58 122.00 3ise h GLU 44 Ca 0.10 -0.37 -0.02 0.00 -1.18 0.00 0.00 59.36 57.89 3ise h GLU 44 Cb 0.71 0.13 -0.04 0.00 -0.16 0.00 0.00 28.75 29.39 3ise h GLU 44 CO 0.05 1.16 0.45 -0.92 -1.18 0.00 0.00 179.01 178.57 3ise h TYR 45 N 0.08 1.16 -0.19 0.92 3.20 -1.15 -0.49 116.97 120.51 3ise h TYR 45 Ca -0.10 -0.03 -0.12 0.00 3.14 0.00 0.00 58.73 61.61 3ise h TYR 45 Cb 1.87 -0.37 -0.01 0.00 1.54 0.00 0.00 36.73 39.76 3ise h TYR 45 CO 0.05 0.81 -0.40 0.45 -1.64 0.00 0.00 178.16 177.43 3ise h HIS 46 N 1.17 0.50 -0.99 -3.82 3.86 -1.08 -1.52 115.15 113.28 3ise h HIS 46 Ca 0.29 -0.14 0.05 0.00 -1.16 0.00 0.00 60.37 59.41 3ise h HIS 46 Cb 0.04 -0.11 -0.06 0.00 1.06 0.00 0.00 27.41 28.34 3ise h HIS 46 CO 0.01 0.77 0.64 0.93 0.86 0.00 0.00 177.93 181.14 3ise h GLU 47 N 0.35 1.19 0.56 2.45 4.39 -0.44 -1.64 114.58 121.44 3ise h GLU 47 Ca 0.03 -0.07 -0.03 0.00 0.34 0.00 0.00 59.36 59.63 3ise h GLU 47 Cb 0.87 -0.27 0.01 0.00 -0.10 0.00 0.00 28.75 29.25 3ise h GLU 47 CO 0.07 0.79 -0.27 1.03 -1.16 0.00 0.00 179.01 179.47 3ise h SER 48 N 1.22 -0.63 -0.90 1.42 0.87 -0.61 -2.60 113.55 112.33 3ise h SER 48 Ca 0.41 -0.03 0.22 0.00 -1.23 0.00 0.00 61.79 61.15 3ise h SER 48 Cb 0.05 0.16 -0.12 0.00 -0.44 0.00 0.00 62.40 62.06 3ise h SER 48 CO -0.14 -0.36 0.40 0.40 -0.53 0.00 0.00 176.83 176.60 3ise h ILE 49 N -0.89 0.49 -0.25 2.23 1.08 -1.16 -1.46 117.51 117.55 3ise h ILE 49 Ca -0.08 -0.14 0.04 0.00 -0.39 0.00 0.00 64.86 64.29 3ise h ILE 49 Cb 0.62 0.04 -0.03 0.00 -3.07 0.00 0.00 36.82 34.38 3ise h ILE 49 CO 0.13 0.08 0.04 0.44 -0.69 0.00 0.00 178.15 178.14 3ise h ASP 50 N 0.42 -0.01 -0.50 1.72 5.19 -1.12 -1.88 116.42 120.23 3ise h ASP 50 Ca 0.56 0.04 0.02 0.00 -0.62 0.00 0.00 57.03 57.03 3ise h ASP 50 Cb 1.04 0.06 -0.03 0.00 0.18 0.00 0.00 39.33 40.59 3ise h ASP 50 CO -0.52 0.03 0.33 -0.33 -3.12 0.00 0.00 179.24 175.63 3ise h GLU 51 N 0.13 0.60 -0.81 3.56 4.39 -0.91 -1.63 114.58 119.92 3ise h GLU 51 Ca 0.12 -0.04 -0.03 0.00 0.34 0.00 0.00 59.36 59.75 3ise h GLU 51 Cb 0.13 -0.14 -0.04 0.00 -0.10 0.00 0.00 28.75 28.60 3ise h GLU 51 CO -0.17 0.40 0.39 0.52 -1.16 0.00 0.00 179.01 179.00 3ise h MET 52 N 0.62 1.16 -0.47 2.33 2.86 -0.60 -0.95 114.93 119.88 3ise h MET 52 Ca 0.19 -0.17 -0.07 0.00 -2.06 0.00 0.00 59.70 57.59 3ise h MET 52 Cb 0.01 -0.21 -0.02 0.00 0.06 0.00 0.00 31.60 31.44 3ise h MET 52 CO -0.05 0.90 -0.01 0.87 1.06 0.00 0.00 176.91 179.68 3ise h LYS 53 N 1.15 0.78 -0.38 1.72 1.57 -0.59 -1.49 116.57 119.32 3ise h LYS 53 Ca 0.28 -0.21 -0.06 0.00 -1.87 0.00 0.00 60.65 58.79 3ise h LYS 53 Cb 0.11 -0.09 -0.01 0.00 0.08 0.00 0.00 32.23 32.32 3ise h LYS 53 CO -0.04 0.79 -0.00 0.45 -0.57 0.00 0.00 179.45 180.08 3ise h HIS 54 N 0.73 0.73 -0.84 -1.35 3.86 -1.08 -2.09 115.15 115.12 3ise h HIS 54 Ca 0.14 -0.13 0.00 0.00 -1.16 0.00 0.00 60.37 59.23 3ise h HIS 54 Cb 0.45 -0.19 -0.04 0.00 1.06 0.00 0.00 27.41 28.69 3ise h HIS 54 CO 0.02 0.76 0.53 0.00 0.86 0.00 0.00 177.93 180.11 3ise h ALA 55 N 0.88 1.06 -0.44 2.45 0.00 -1.00 -2.09 119.26 120.12 3ise h ALA 55 Ca 0.11 -0.07 0.03 0.00 0.00 0.00 0.00 54.91 54.97 3ise h ALA 55 Cb 0.47 -0.34 -0.03 0.00 0.00 0.00 0.00 17.79 17.89 3ise h ALA 55 CO 0.02 0.49 0.24 0.22 0.00 0.00 0.00 179.25 180.22 3ise h ASP 56 N 1.14 0.36 0.33 0.00 3.58 -1.12 -0.04 116.42 120.67 3ise h ASP 56 Ca 0.30 0.02 -0.07 0.00 0.42 0.00 0.00 57.03 57.70 3ise h ASP 56 Cb -0.10 -0.05 -0.01 0.00 1.72 0.00 0.00 39.33 40.89 3ise h ASP 56 CO -0.06 0.25 -0.31 0.11 -2.88 0.00 0.00 179.24 176.35 3ise h LYS 57 N 0.47 0.00 0.09 0.28 1.79 -0.78 -1.46 116.57 116.96 3ise h LYS 57 Ca 0.19 0.00 -0.27 0.00 -2.18 0.00 0.00 60.65 58.39 3ise h LYS 57 Cb 0.07 0.00 0.01 0.00 -1.58 0.00 0.00 32.23 30.73 3ise h LYS 57 CO -0.11 0.31 -1.16 -0.07 -1.08 0.00 0.00 179.45 177.34 3ise h LEU 58 N 0.00 0.63 -1.24 2.94 3.38 -1.02 -2.73 115.31 117.28 3ise h LEU 58 Ca -0.00 -0.59 -0.06 0.00 0.09 0.00 0.00 57.88 57.32 3ise h LEU 58 Cb 0.56 -0.20 -0.02 0.00 0.09 0.00 0.00 40.66 41.10 3ise h LEU 58 CO 0.04 1.42 -0.08 0.40 0.09 0.00 0.00 178.44 180.30 3ise h ILE 59 N 0.20 1.20 -0.04 1.22 2.04 -0.08 -1.69 117.51 120.36 3ise h ILE 59 Ca -0.14 -0.86 -0.21 0.00 1.00 0.00 0.00 64.86 64.65 3ise h ILE 59 Cb 1.83 1.09 0.00 0.00 -0.74 0.00 0.00 36.82 39.01 3ise h ILE 59 CO 0.21 0.28 -0.85 -0.33 0.00 0.00 0.00 178.15 177.46 3ise h GLU 60 N 0.40 0.45 -0.05 2.37 5.08 -1.24 -2.55 114.58 119.05 3ise h GLU 60 Ca 0.08 -0.43 -0.23 0.00 -1.00 0.00 0.00 59.36 57.78 3ise h GLU 60 Cb 0.40 0.11 0.01 0.00 0.50 0.00 0.00 28.75 29.76 3ise h GLU 60 CO 0.02 1.07 -0.90 -0.09 -1.00 0.00 0.00 179.01 178.12 3ise h ARG 61 N 0.28 0.57 -0.01 2.33 9.65 -1.27 -0.70 114.38 125.23 3ise h ARG 61 Ca -0.06 -0.55 -0.00 0.00 -1.10 0.00 0.00 59.98 58.27 3ise h ARG 61 Cb 1.46 0.14 -0.00 0.00 -1.39 0.00 0.00 29.97 30.18 3ise h ARG 61 CO 0.15 1.17 0.00 0.82 2.80 0.00 0.00 179.97 184.92 3ise h ILE 62 N 0.35 1.19 -0.08 1.20 2.04 -1.33 -1.10 117.51 119.79 3ise h ILE 62 Ca -0.08 -0.55 -0.00 0.00 1.00 0.00 0.00 64.86 65.23 3ise h ILE 62 Cb 1.53 1.54 -0.00 0.00 -0.74 0.00 0.00 36.82 39.14 3ise h ILE 62 CO 0.17 0.14 0.02 -0.07 0.00 0.00 0.00 178.15 178.42 3ise h LEU 63 N -0.21 0.09 -0.65 1.44 4.07 -1.45 0.29 115.31 118.90 3ise h LEU 63 Ca 0.00 -0.00 -0.13 0.00 0.08 0.00 0.00 57.88 57.83 3ise h LEU 63 Cb 0.23 -0.02 -0.02 0.00 1.08 0.00 0.00 40.66 41.93 3ise h LEU 63 CO 0.00 0.09 -0.64 0.15 -1.08 0.00 0.00 178.44 176.97 3ise h PHE 64 N 0.11 0.00 -0.27 1.13 3.57 -0.31 -2.26 116.94 118.91 3ise h PHE 64 Ca 0.03 0.00 -0.00 0.00 3.53 0.00 0.00 57.97 61.53 3ise h PHE 64 Cb 0.03 0.00 -0.00 0.00 2.79 0.00 0.00 35.95 38.77 3ise h PHE 64 CO 0.00 0.64 0.00 1.28 -2.23 0.00 0.00 178.31 178.00 3ise n LEU 65 N -3.67 3.21 -3.59 0.59 4.77 -0.49 -4.89 117.00 112.92 3ise n LEU 65 Ca -0.01 -1.63 -0.27 0.00 -0.03 0.00 0.00 56.01 54.08 3ise n LEU 65 Cb 0.65 -0.59 -0.00 0.00 -2.33 0.00 0.00 43.42 41.15 3ise n LEU 65 CO 0.42 0.43 -0.01 -0.62 -1.33 0.00 0.00 177.39 176.28 3ise n GLU 66 N 0.29 -3.74 -2.44 3.23 1.02 -0.85 -3.88 120.64 114.27 3ise n GLU 66 Ca 0.13 0.49 -0.24 0.00 -0.02 0.00 0.00 57.16 57.52 3ise n GLU 66 Cb 0.69 -5.24 0.13 0.00 -0.02 0.00 0.00 31.44 27.01 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 -1.30 0.27 3.08 0.62 0.00 1.00 -4.98 105.19 103.87 3ise n GLY 67 Ca 0.01 -1.97 -0.33 0.00 0.00 0.00 0.00 46.02 43.72 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 4.49 0.25 0.99 1.43 -1.26 -4.33 118.68 120.24 3ise s LEU 68 Ca 0.68 -1.82 -0.30 0.00 -1.03 0.00 0.00 54.13 51.66 3ise s LEU 68 Cb -0.03 -1.68 -0.10 0.00 0.03 0.00 0.00 46.19 44.40 3ise s LEU 68 CO 0.45 -0.36 1.48 -2.84 0.23 0.00 0.00 176.35 175.31 3ise s PRO 69 N 1.07 4.23 -0.51 1.29 0.02 -1.26 -4.97 135.00 134.87 3ise s PRO 69 Ca 0.04 2.36 -0.14 0.00 0.02 0.00 0.00 61.00 63.28 3ise s PRO 69 Cb -0.20 -3.10 0.12 0.00 0.02 0.00 0.00 34.50 31.34 3ise s PRO 69 CO -0.05 -0.48 0.44 1.21 -0.33 0.00 0.00 177.00 177.78 3ise s ASN 70 N 0.47 6.03 -0.15 2.53 3.84 -1.26 -4.88 114.94 121.52 3ise s ASN 70 Ca 0.61 -1.76 0.16 0.00 0.21 0.00 0.00 52.86 52.07 3ise s ASN 70 Cb -0.43 -2.14 0.58 0.00 -0.55 0.00 0.00 41.25 38.70 3ise s ASN 70 CO 0.43 -0.78 1.49 0.18 -2.79 0.00 0.00 177.10 175.63 3ise n LEU 71 N 5.14 4.21 -0.12 3.21 4.32 -1.26 -4.57 117.00 127.93 3ise n LEU 71 Ca -0.12 -2.74 -0.15 0.00 -0.02 0.00 0.00 56.01 52.98 3ise n LEU 71 Cb 0.41 -0.52 -0.13 0.00 -1.62 0.00 0.00 43.42 41.55 3ise n LEU 71 CO 0.50 0.70 -1.27 1.67 -1.22 0.00 0.00 177.39 177.77 3ise n GLN 72 N 0.14 0.66 -3.25 3.23 -0.06 -1.26 -4.89 117.38 111.96 3ise n GLN 72 Ca 0.22 0.10 -0.42 0.00 -2.00 0.00 0.00 57.00 54.90 3ise n GLN 72 Cb 0.87 -1.53 -0.08 0.00 -4.06 0.00 0.00 30.24 25.44 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 -6.19 6.29 -0.36 1.69 1.01 -1.26 -5.02 116.67 112.83 3ise s ASP 73 Ca -0.26 -0.18 -0.07 0.00 0.71 0.00 0.00 52.55 52.75 3ise s ASP 73 Cb 0.08 -2.26 0.05 0.00 1.01 0.00 0.00 42.92 41.80 3ise s ASP 73 CO 0.68 -0.52 0.14 -0.22 0.21 0.00 0.00 175.17 175.46 3ise s LEU 74 N 2.38 4.56 0.00 1.23 2.96 -1.26 -4.91 118.68 123.64 3ise s LEU 74 Ca 0.18 -1.28 0.00 0.00 -0.22 0.00 0.00 54.13 52.80 3ise s LEU 74 Cb -0.16 -1.89 0.00 0.00 0.50 0.00 0.00 46.19 44.65 3ise s LEU 74 CO 0.14 -0.39 0.00 0.61 -1.32 0.00 0.00 176.35 175.39 3ise n GLY 75 N 4.82 -3.38 3.69 7.98 0.00 -1.26 -4.90 105.19 112.13 3ise n GLY 75 Ca -0.11 -1.27 -0.41 0.00 0.00 0.00 0.00 46.02 44.22 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 -2.53 4.38 0.13 1.61 2.47 -1.26 -4.96 119.74 119.58 3ise s LYS 76 Ca 0.00 1.12 -0.30 0.00 -1.56 0.00 0.00 55.97 55.23 3ise s LYS 76 Cb 0.00 -3.53 -0.07 0.00 -1.46 0.00 0.00 37.83 32.77 3ise s LYS 76 CO 0.00 -0.22 1.16 -0.51 0.16 0.00 0.00 175.35 175.94 3ise s LEU 77 N 1.72 4.43 -0.99 5.43 1.02 -1.26 -4.99 118.68 124.03 3ise s LEU 77 Ca 0.42 2.08 -0.11 0.00 0.02 0.00 0.00 54.13 56.54 3ise s LEU 77 Cb -0.18 -3.59 0.25 0.00 0.02 0.00 0.00 46.19 42.69 3ise s LEU 77 CO 0.17 -0.35 0.97 -0.76 0.02 0.00 0.00 176.35 176.39 3ise s LEU 78 N 0.25 6.52 -0.07 1.79 1.43 -1.26 -5.04 118.68 122.30 3ise s LEU 78 Ca 0.54 -3.21 -0.16 0.00 -1.03 0.00 0.00 54.13 50.28 3ise s LEU 78 Cb -0.30 -2.21 -0.05 0.00 0.03 0.00 0.00 46.19 43.66 3ise s LEU 78 CO 0.33 -0.41 0.41 -0.63 0.23 0.00 0.00 176.35 176.27 3ise s ILE 79 N -0.63 5.14 0.42 -0.59 -1.09 -1.26 -4.73 121.20 118.47 3ise s ILE 79 Ca 0.25 0.81 0.08 0.00 -2.23 0.00 0.00 60.65 59.57 3ise s ILE 79 Cb -0.10 -3.73 0.01 0.00 -1.58 0.00 0.00 42.46 37.06 3ise s ILE 79 CO -0.08 0.46 0.57 -0.83 -1.23 0.00 0.00 174.94 173.83 3ise s GLY 80 N -0.20 1.95 0.00 6.18 0.00 -1.26 -5.00 107.32 108.99 3ise s GLY 80 Ca 0.23 -1.67 0.14 0.00 0.00 0.00 0.00 44.72 43.42 3ise s GLY 80 CO 0.10 -1.48 0.60 -1.84 0.00 0.00 0.00 173.10 170.47 3ise n GLU 81 N -1.86 2.45 -4.09 2.90 0.28 -1.26 -4.88 120.64 114.17 3ise n GLU 81 Ca 0.08 -0.06 -0.10 0.00 -0.16 0.00 0.00 57.16 56.91 3ise n GLU 81 Cb 0.59 -1.15 -0.08 0.00 1.43 0.00 0.00 31.44 32.23 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 -2.24 0.06 0.22 -1.84 2.20 -1.26 -5.05 114.94 107.03 3ise s ASN 82 Ca 0.06 -1.15 -0.09 0.00 -0.94 0.00 0.00 52.86 50.74 3ise s ASN 82 Cb 0.10 0.45 0.33 0.00 -2.00 0.00 0.00 41.25 40.14 3ise s ASN 82 CO 0.54 -0.94 1.66 0.74 -2.94 0.00 0.00 177.10 176.16 3ise h THR 83 N 2.50 0.49 -0.05 0.54 2.02 -1.99 -1.43 112.91 114.98 3ise h THR 83 Ca -0.32 -0.05 -0.00 0.00 0.77 0.00 0.00 66.41 66.81 3ise h THR 83 Cb 1.24 0.33 -0.00 0.00 -1.74 0.00 0.00 68.15 67.98 3ise h THR 83 CO 0.47 0.03 0.03 -0.61 0.37 0.00 0.00 175.52 175.81 3ise h GLN 84 N 0.14 0.07 -0.82 6.66 4.15 -2.00 -2.15 115.11 121.17 3ise h GLN 84 Ca 0.34 -0.01 0.01 0.00 0.77 0.00 0.00 58.65 59.77 3ise h GLN 84 Cb 0.57 -0.02 -0.04 0.00 0.21 0.00 0.00 27.48 28.20 3ise h GLN 84 CO -0.53 0.09 0.54 0.93 -1.93 0.00 0.00 178.83 177.93 3ise h GLU 85 N 0.03 1.05 -0.37 1.69 5.08 -1.79 -2.24 114.58 118.04 3ise h GLU 85 Ca 0.02 -0.06 -0.14 0.00 -1.00 0.00 0.00 59.36 58.18 3ise h GLU 85 Cb 0.04 -0.24 -0.01 0.00 0.50 0.00 0.00 28.75 29.04 3ise h GLU 85 CO -0.00 0.70 -0.30 0.52 -1.00 0.00 0.00 179.01 178.92 3ise h MET 86 N 1.08 0.85 -0.33 2.33 2.86 -0.99 0.60 114.93 121.33 3ise h MET 86 Ca 0.31 -0.42 -0.02 0.00 -2.06 0.00 0.00 59.70 57.50 3ise h MET 86 Cb -0.09 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 31.56 3ise h MET 86 CO -0.07 1.07 0.12 -0.07 1.06 0.00 0.00 176.91 179.02 3ise h LEU 87 N 0.65 0.46 -1.27 1.22 3.38 -1.35 -0.91 115.31 117.49 3ise h LEU 87 Ca 0.07 -0.18 -0.05 0.00 0.09 0.00 0.00 57.88 57.81 3ise h LEU 87 Cb 0.88 -0.12 -0.02 0.00 0.09 0.00 0.00 40.66 41.49 3ise h LEU 87 CO 0.08 0.52 -0.03 -0.61 0.09 0.00 0.00 178.44 178.49 3ise h GLN 88 N 0.38 0.46 -0.33 1.13 5.75 -0.85 0.41 115.11 122.06 3ise h GLN 88 Ca 0.11 -0.10 -0.14 0.00 -0.15 0.00 0.00 58.65 58.37 3ise h GLN 88 Cb 0.21 -0.07 -0.01 0.00 1.07 0.00 0.00 27.48 28.68 3ise h GLN 88 CO -0.01 0.51 -0.33 0.00 -2.65 0.00 0.00 178.83 176.35 3ise h ASP 90 N 0.60 0.88 -0.58 0.00 3.32 -0.89 -1.05 116.42 118.69 3ise h ASP 90 Ca 0.05 -0.16 -0.11 0.00 0.02 0.00 0.00 57.03 56.84 3ise h ASP 90 Cb 0.91 -0.23 -0.02 0.00 0.22 0.00 0.00 39.33 40.21 3ise h ASP 90 CO 0.08 0.84 -0.05 0.25 -1.72 0.00 0.00 179.24 178.64 3ise h LEU 91 N 0.91 1.05 -0.87 1.55 5.85 -0.74 -1.69 115.31 121.37 3ise h LEU 91 Ca 0.20 -0.32 -0.08 0.00 0.84 0.00 0.00 57.88 58.51 3ise h LEU 91 Cb 0.29 -0.29 -0.02 0.00 0.37 0.00 0.00 40.66 41.02 3ise h LEU 91 CO -0.01 1.13 -0.07 0.78 -0.34 0.00 0.00 178.44 179.93 3ise h ASN 92 N 0.96 0.74 -0.10 1.25 2.35 -0.57 -2.43 115.58 117.78 3ise h ASN 92 Ca 0.16 -0.20 -0.14 0.00 -0.55 0.00 0.00 56.30 55.57 3ise h ASN 92 Cb 0.62 -0.20 -0.01 0.00 0.05 0.00 0.00 38.32 38.78 3ise h ASN 92 CO 0.04 0.85 -0.40 0.25 -1.65 0.00 0.00 177.43 176.52 3ise h LEU 93 N 0.70 0.66 -0.48 1.61 5.85 -1.04 -2.89 115.31 119.72 3ise h LEU 93 Ca 0.13 -0.29 -0.17 0.00 0.84 0.00 0.00 57.88 58.38 3ise h LEU 93 Cb 0.53 -0.19 -0.01 0.00 0.37 0.00 0.00 40.66 41.36 3ise h LEU 93 CO 0.03 0.98 -0.74 -0.33 -0.34 0.00 0.00 178.44 178.05 3ise h GLU 94 N 0.51 0.17 -0.27 1.25 4.39 -0.98 -0.66 114.58 119.00 3ise h GLU 94 Ca 0.04 -0.15 -0.06 0.00 0.34 0.00 0.00 59.36 59.53 3ise h GLU 94 Cb 0.92 0.04 -0.01 0.00 -0.10 0.00 0.00 28.75 29.59 3ise h GLU 94 CO 0.08 0.84 -0.07 -0.07 -1.16 0.00 0.00 179.01 178.63 3ise h LEU 95 N 0.11 0.52 -0.71 1.33 3.38 -1.42 -1.21 115.31 117.31 3ise h LEU 95 Ca -0.02 -0.37 0.05 0.00 0.09 0.00 0.00 57.88 57.63 3ise h LEU 95 Cb 1.30 -0.14 -0.05 0.00 0.09 0.00 0.00 40.66 41.86 3ise h LEU 95 CO 0.11 0.77 0.43 0.50 0.09 0.00 0.00 178.44 180.33 3ise h LYS 96 N 0.26 0.78 -0.42 1.13 1.63 -1.45 -2.46 116.57 116.04 3ise h LYS 96 Ca 0.07 -0.05 0.06 0.00 -0.85 0.00 0.00 60.65 59.88 3ise h LYS 96 Cb 0.54 -0.18 -0.02 0.00 -0.60 0.00 0.00 32.23 31.97 3ise h LYS 96 CO 0.03 0.52 0.29 0.00 -3.45 0.00 0.00 179.45 176.83 3ise h ALA 97 N 1.33 1.97 0.00 5.00 0.00 -0.67 -2.75 119.26 124.14 3ise h ALA 97 Ca 0.30 -0.01 -0.13 0.00 0.00 0.00 0.00 54.91 55.07 3ise h ALA 97 Cb 0.11 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 17.79 3ise h ALA 97 CO -0.15 -0.04 -1.05 1.15 0.00 0.00 0.00 179.25 179.16 3ise h THR 98 N 0.34 0.58 0.12 0.00 2.02 -0.92 -2.96 112.91 112.09 3ise h THR 98 Ca 0.18 -1.98 -0.27 0.00 0.77 0.00 0.00 66.41 65.11 3ise h THR 98 Cb 0.30 2.13 0.03 0.00 -1.74 0.00 0.00 68.15 68.87 3ise h THR 98 CO -0.04 0.33 -1.14 0.50 0.37 0.00 0.00 175.52 175.54 3ise h LYS 99 N 0.00 0.56 -0.59 6.66 3.64 -1.17 -2.98 116.57 122.69 3ise h LYS 99 Ca -0.09 -0.76 -0.02 0.00 -1.27 0.00 0.00 60.65 58.50 3ise h LYS 99 Cb 1.46 0.25 -0.03 0.00 -0.41 0.00 0.00 32.23 33.51 3ise h LYS 99 CO 0.05 1.34 0.28 -0.44 -2.27 0.00 0.00 179.45 178.41 3ise h ASP 100 N 0.15 0.75 -0.16 4.20 5.19 -1.58 -1.39 116.42 123.58 3ise h ASP 100 Ca -0.18 -0.07 -0.17 0.00 -0.62 0.00 0.00 57.03 56.00 3ise h ASP 100 Cb 1.83 -0.19 -0.00 0.00 0.18 0.00 0.00 39.33 41.15 3ise h ASP 100 CO 0.22 0.64 -0.50 -0.07 -3.12 0.00 0.00 179.24 176.40 3ise h LEU 101 N 0.83 0.80 -0.36 1.55 4.07 -1.60 -1.56 115.31 119.06 3ise h LEU 101 Ca 0.21 -0.41 -0.10 0.00 0.08 0.00 0.00 57.88 57.66 3ise h LEU 101 Cb 0.09 -0.23 -0.01 0.00 1.08 0.00 0.00 40.66 41.59 3ise h LEU 101 CO -0.03 1.16 -0.17 0.03 -1.08 0.00 0.00 178.44 178.35 3ise h ARG 102 N 0.58 0.75 -0.56 1.13 3.08 -1.29 -1.50 114.38 116.57 3ise h ARG 102 Ca 0.02 -0.33 0.01 0.00 0.07 0.00 0.00 59.98 59.76 3ise h ARG 102 Cb 1.07 -0.02 -0.03 0.00 0.08 0.00 0.00 29.97 31.07 3ise h ARG 102 CO 0.11 0.94 0.36 0.93 -1.07 0.00 0.00 179.97 181.23 3ise h GLU 103 N 0.53 0.71 0.00 0.04 5.08 -1.21 -1.97 114.58 117.76 3ise h GLU 103 Ca 0.08 -0.04 -0.09 0.00 -1.00 0.00 0.00 59.36 58.30 3ise h GLU 103 Cb 0.71 -0.16 -0.01 0.00 0.50 0.00 0.00 28.75 29.79 3ise h GLU 103 CO 0.05 0.47 -0.44 0.00 -1.00 0.00 0.00 179.01 178.09 3ise h ALA 104 N 1.21 1.20 -0.13 3.43 0.00 -1.13 -2.29 119.26 121.55 3ise h ALA 104 Ca 0.21 -0.40 -0.09 0.00 0.00 0.00 0.00 54.91 54.63 3ise h ALA 104 Cb -0.06 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 17.66 3ise h ALA 104 CO -0.06 0.55 -0.26 0.82 0.00 0.00 0.00 179.25 180.30 3ise h ILE 105 N 0.00 1.37 -0.54 0.00 2.04 -1.06 -1.71 117.51 117.61 3ise h ILE 105 Ca -0.00 -1.53 0.11 0.00 1.00 0.00 0.00 64.86 64.43 3ise h ILE 105 Cb 0.81 2.03 -0.09 0.00 -0.74 0.00 0.00 36.82 38.83 3ise h ILE 105 CO 0.06 0.45 -0.04 0.58 0.00 0.00 0.00 178.15 179.20 3ise h VAL 106 N 0.01 0.54 -0.69 1.67 2.07 -1.21 -1.65 116.25 116.99 3ise h VAL 106 Ca 0.00 -0.03 -0.06 0.00 0.82 0.00 0.00 66.70 67.44 3ise h VAL 106 Cb 0.86 0.44 -0.03 0.00 -1.52 0.00 0.00 31.29 31.04 3ise h VAL 106 CO 0.06 0.02 0.20 -0.74 0.02 0.00 0.00 177.57 177.12 3ise h HIS 107 N 0.08 1.11 -0.80 1.57 -0.00 -1.32 -2.29 115.15 113.50 3ise h HIS 107 Ca 0.27 -0.11 -0.03 0.00 -0.00 0.00 0.00 60.37 60.50 3ise h HIS 107 Cb 0.43 -0.32 -0.04 0.00 -0.00 0.00 0.00 27.41 27.48 3ise h HIS 107 CO -0.36 0.89 0.36 0.00 -0.00 0.00 0.00 177.93 178.82 3ise h GLU 109 N 1.14 0.94 -0.39 0.00 4.57 -1.11 0.23 114.58 119.95 3ise h GLU 109 Ca 0.27 -0.20 -0.09 0.00 -1.18 0.00 0.00 59.36 58.16 3ise h GLU 109 Cb 0.15 -0.14 -0.01 0.00 -0.16 0.00 0.00 28.75 28.59 3ise h GLU 109 CO -0.03 0.83 -0.13 0.37 -1.18 0.00 0.00 179.01 178.87 3ise h GLN 110 N 0.90 0.77 -0.02 1.92 4.15 -1.08 -3.08 115.11 118.66 3ise h GLN 110 Ca 0.20 -0.31 0.00 0.00 0.77 0.00 0.00 58.65 59.30 3ise h GLN 110 Cb 0.31 -0.04 0.00 0.00 0.21 0.00 0.00 27.48 27.97 3ise h GLN 110 CO -0.00 0.93 -0.11 1.33 -1.93 0.00 0.00 178.83 179.04 3ise n VAL 111 N -4.32 0.00 -0.69 2.39 0.24 -0.83 -4.96 118.33 110.16 3ise n VAL 111 Ca -0.01 -0.31 0.00 0.00 -2.04 0.00 0.00 64.34 61.98 3ise n VAL 111 Cb 0.38 0.89 0.00 0.00 -1.47 0.00 0.00 33.84 33.64 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 0.37 0.00 -2.65 6.34 8.25 0.59 -4.96 115.22 123.15 3ise n HIS 112 Ca 0.15 0.00 -0.43 0.00 -0.26 0.00 0.00 57.72 57.18 3ise n HIS 112 Cb 0.45 -0.26 -0.00 0.00 1.12 0.00 0.00 29.99 31.30 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 -2.51 6.86 0.31 0.41 -1.08 0.04 -4.75 116.67 115.95 3ise s ASP 113 Ca 0.00 -2.48 0.13 0.00 -0.52 0.00 0.00 52.55 49.68 3ise s ASP 113 Cb 0.00 -2.54 0.48 0.00 -1.46 0.00 0.00 42.92 39.40 3ise s ASP 113 CO 0.00 -1.11 1.66 1.88 0.52 0.00 0.00 175.17 178.12 3ise h TYR 114 N 7.66 0.00 -0.00 -5.34 0.05 -1.93 -2.68 116.97 114.72 3ise h TYR 114 Ca 0.40 0.00 -0.17 0.00 0.05 0.00 0.00 58.73 59.01 3ise h TYR 114 Cb 0.88 0.00 -0.02 0.00 1.01 0.00 0.00 36.73 38.60 3ise h TYR 114 CO 1.35 0.53 -0.79 0.28 -1.05 0.00 0.00 178.16 178.48 3ise h VAL 115 N 0.00 1.52 -0.02 -2.88 2.07 -1.96 -2.64 116.25 112.34 3ise h VAL 115 Ca -0.01 -2.58 -0.19 0.00 0.82 0.00 0.00 66.70 64.74 3ise h VAL 115 Cb 1.00 2.40 -0.01 0.00 -1.52 0.00 0.00 31.29 33.17 3ise h VAL 115 CO 0.07 0.74 -0.82 0.28 0.02 0.00 0.00 177.57 177.86 3ise h SER 116 N 0.04 0.37 -0.70 0.57 0.02 -1.93 -2.56 113.55 109.35 3ise h SER 116 Ca -0.02 -0.27 0.03 0.00 -0.84 0.00 0.00 61.79 60.69 3ise h SER 116 Cb 1.38 -0.11 -0.04 0.00 0.14 0.00 0.00 62.40 63.77 3ise h SER 116 CO 0.11 1.04 0.46 -0.09 -1.14 0.00 0.00 176.83 177.22 3ise h ARG 117 N 0.18 0.83 -0.04 3.45 2.43 -1.46 -1.34 114.38 118.43 3ise h ARG 117 Ca -0.04 -0.05 -0.16 0.00 -0.81 0.00 0.00 59.98 58.91 3ise h ARG 117 Cb 1.43 -0.19 -0.01 0.00 -0.42 0.00 0.00 29.97 30.78 3ise h ARG 117 CO 0.13 0.55 -0.70 0.22 -1.51 0.00 0.00 179.97 178.66 3ise h ASP 118 N 0.85 0.23 -0.10 -3.80 3.58 -1.09 0.12 116.42 116.21 3ise h ASP 118 Ca 0.28 -0.15 -0.24 0.00 0.42 0.00 0.00 57.03 57.34 3ise h ASP 118 Cb 0.06 -0.07 0.01 0.00 1.72 0.00 0.00 39.33 41.05 3ise h ASP 118 CO -0.08 0.85 -0.86 0.25 -2.88 0.00 0.00 179.24 176.52 3ise h LEU 119 N 0.13 0.93 -0.34 2.28 6.46 -1.13 -1.62 115.31 122.02 3ise h LEU 119 Ca -0.02 -0.67 -0.18 0.00 -0.12 0.00 0.00 57.88 56.89 3ise h LEU 119 Cb 1.25 -0.28 -0.00 0.00 -0.73 0.00 0.00 40.66 40.90 3ise h LEU 119 CO 0.11 1.46 -0.57 -0.07 -0.62 0.00 0.00 178.44 178.74 3ise h LEU 120 N 0.48 0.89 -0.35 2.25 3.38 -1.15 -1.74 115.31 119.06 3ise h LEU 120 Ca -0.08 -0.49 0.03 0.00 0.09 0.00 0.00 57.88 57.44 3ise h LEU 120 Cb 1.50 -0.26 -0.03 0.00 0.09 0.00 0.00 40.66 41.96 3ise h LEU 120 CO 0.17 1.27 0.15 0.50 0.09 0.00 0.00 178.44 180.62 3ise h LYS 121 N 0.60 0.30 -0.11 1.13 1.63 -0.71 0.24 116.57 119.65 3ise h LYS 121 Ca 0.01 -0.02 0.02 0.00 -0.85 0.00 0.00 60.65 59.80 3ise h LYS 121 Cb 1.17 -0.07 -0.02 0.00 -0.60 0.00 0.00 32.23 32.72 3ise h LYS 121 CO 0.12 0.20 0.01 -0.44 -3.45 0.00 0.00 179.45 175.89 3ise h ASP 122 N 0.31 -0.02 -0.86 4.20 3.32 -1.26 -1.43 116.42 120.69 3ise h ASP 122 Ca 0.16 0.02 0.03 0.00 0.02 0.00 0.00 57.03 57.26 3ise h ASP 122 Cb 0.11 0.03 -0.05 0.00 0.22 0.00 0.00 39.33 39.64 3ise h ASP 122 CO -0.14 0.01 0.56 0.40 -1.72 0.00 0.00 179.24 178.35 3ise h ILE 123 N 0.06 1.15 -0.41 0.35 2.04 -0.84 -2.37 117.51 117.48 3ise h ILE 123 Ca 0.05 -0.37 -0.03 0.00 1.00 0.00 0.00 64.86 65.51 3ise h ILE 123 Cb 0.05 -0.02 -0.02 0.00 -0.74 0.00 0.00 36.82 36.09 3ise h ILE 123 CO -0.08 0.20 0.15 0.25 0.00 0.00 0.00 178.15 178.67 3ise h LEU 124 N 1.08 0.59 -0.72 1.44 5.85 -0.19 0.67 115.31 124.03 3ise h LEU 124 Ca 0.34 -0.19 0.03 0.00 0.84 0.00 0.00 57.88 58.90 3ise h LEU 124 Cb 0.01 -0.15 -0.04 0.00 0.37 0.00 0.00 40.66 40.85 3ise h LEU 124 CO -0.10 0.61 0.46 -0.08 -0.34 0.00 0.00 178.44 178.99 3ise h GLU 125 N 0.53 0.87 -0.47 1.25 4.81 -0.77 0.36 114.58 121.15 3ise h GLU 125 Ca 0.14 -0.05 -0.09 0.00 -0.13 0.00 0.00 59.36 59.22 3ise h GLU 125 Cb 0.22 -0.20 -0.02 0.00 0.63 0.00 0.00 28.75 29.39 3ise h GLU 125 CO -0.01 0.58 -0.08 1.03 -0.73 0.00 0.00 179.01 179.80 3ise h SER 126 N 0.90 0.83 0.45 1.04 0.87 -1.00 -1.15 113.55 115.48 3ise h SER 126 Ca 0.28 -0.24 -0.07 0.00 -1.23 0.00 0.00 61.79 60.53 3ise h SER 126 Cb -0.01 -0.22 -0.01 0.00 -0.44 0.00 0.00 62.40 61.72 3ise h SER 126 CO -0.10 0.94 -0.34 -0.33 -0.53 0.00 0.00 176.83 176.47 3ise h GLU 127 N 0.76 0.00 0.00 2.24 4.39 0.02 -1.69 114.58 120.31 3ise h GLU 127 Ca 0.13 0.00 -0.17 0.00 0.34 0.00 0.00 59.36 59.66 3ise h GLU 127 Cb 0.57 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 29.20 3ise h GLU 127 CO 0.04 0.34 -0.80 0.93 -1.16 0.00 0.00 179.01 178.35 3ise h GLU 128 N 0.00 0.00 -0.25 2.33 5.08 -0.43 -2.42 114.58 118.90 3ise h GLU 128 Ca -0.00 0.00 -0.00 0.00 -1.00 0.00 0.00 59.36 58.35 3ise h GLU 128 Cb 0.65 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.89 3ise h GLU 128 CO 0.04 0.80 0.14 0.93 -1.00 0.00 0.00 179.01 179.93 3ise h GLU 129 N 0.00 0.34 0.00 2.33 5.08 -0.94 -2.42 114.58 118.97 3ise h GLU 129 Ca -0.01 -0.04 -0.01 0.00 -1.00 0.00 0.00 59.36 58.30 3ise h GLU 129 Cb 1.46 -0.07 -0.00 0.00 0.50 0.00 0.00 28.75 30.64 3ise h GLU 129 CO 0.10 0.30 -0.04 1.25 -1.00 0.00 0.00 179.01 179.62 3ise h HIS 130 N 0.29 0.00 -0.02 4.33 2.76 -1.11 -1.61 115.15 119.80 3ise h HIS 130 Ca 0.09 0.00 -0.11 0.00 -2.20 0.00 0.00 60.37 58.15 3ise h HIS 130 Cb 0.05 0.00 0.01 0.00 1.55 0.00 0.00 27.41 29.02 3ise h HIS 130 CO -0.04 0.04 -0.41 0.82 -1.30 0.00 0.00 177.93 177.05 3ise h ILE 131 N 0.00 1.47 -0.87 6.26 2.04 -1.16 -2.05 117.51 123.20 3ise h ILE 131 Ca -0.00 -1.95 0.18 0.00 1.00 0.00 0.00 64.86 64.09 3ise h ILE 131 Cb 0.11 2.60 -0.11 0.00 -0.74 0.00 0.00 36.82 38.68 3ise h ILE 131 CO 0.01 0.55 0.42 -0.78 0.00 0.00 0.00 178.15 178.35 3ise h ASP 132 N -0.26 0.45 0.04 1.72 3.58 -0.95 0.54 116.42 121.55 3ise h ASP 132 Ca -0.05 0.12 -0.00 0.00 0.42 0.00 0.00 57.03 57.52 3ise h ASP 132 Cb 1.12 0.06 0.00 0.00 1.72 0.00 0.00 39.33 42.23 3ise h ASP 132 CO 0.08 0.13 -0.02 0.22 -2.88 0.00 0.00 179.24 176.77 3ise h TYR 133 N 0.53 -0.05 0.16 0.28 3.20 -1.23 -1.85 116.97 118.01 3ise h TYR 133 Ca 0.51 -0.00 -0.01 0.00 3.14 0.00 0.00 58.73 62.37 3ise h TYR 133 Cb 0.84 0.02 0.00 0.00 1.54 0.00 0.00 36.73 39.13 3ise h TYR 133 CO -0.11 0.09 -0.08 -0.07 -1.64 0.00 0.00 178.16 176.36 3ise h LEU 134 N -0.19 -0.18 -0.93 2.82 4.07 -0.46 -1.97 115.31 118.47 3ise h LEU 134 Ca -0.01 -0.18 0.09 0.00 0.08 0.00 0.00 57.88 57.87 3ise h LEU 134 Cb 0.17 0.05 -0.07 0.00 1.08 0.00 0.00 40.66 41.88 3ise h LEU 134 CO 0.01 0.08 0.57 -0.33 -1.08 0.00 0.00 178.44 177.69 3ise h GLU 135 N -0.45 0.93 -0.78 1.13 5.08 -1.03 -1.64 114.58 117.83 3ise h GLU 135 Ca -0.02 -0.06 -0.02 0.00 -1.00 0.00 0.00 59.36 58.26 3ise h GLU 135 Cb 0.35 -0.21 -0.04 0.00 0.50 0.00 0.00 28.75 29.35 3ise h GLU 135 CO 0.04 0.62 0.42 1.15 -1.00 0.00 0.00 179.01 180.23 3ise h THR 136 N 0.96 1.24 0.38 1.13 2.02 -1.04 0.83 112.91 118.43 3ise h THR 136 Ca 0.44 -0.60 -0.02 0.00 0.77 0.00 0.00 66.41 67.00 3ise h THR 136 Cb 0.34 0.20 0.00 0.00 -1.74 0.00 0.00 68.15 66.96 3ise h THR 136 CO -0.23 0.27 -0.18 1.56 0.37 0.00 0.00 175.52 177.30 3ise h GLN 137 N 1.09 -0.49 -0.80 6.66 1.08 -0.81 0.13 115.11 121.97 3ise h GLN 137 Ca 0.27 0.03 0.16 0.00 -1.45 0.00 0.00 58.65 57.67 3ise h GLN 137 Cb 0.05 0.11 -0.15 0.00 -0.05 0.00 0.00 27.48 27.43 3ise h GLN 137 CO -0.04 -0.21 -0.20 -0.07 -0.95 0.00 0.00 178.83 177.35 3ise h LEU 138 N -0.72 -0.74 -1.08 1.46 4.07 -1.23 0.64 115.31 117.69 3ise h LEU 138 Ca -0.05 0.24 0.02 0.00 0.08 0.00 0.00 57.88 58.17 3ise h LEU 138 Cb 0.50 0.50 -0.05 0.00 1.08 0.00 0.00 40.66 42.69 3ise h LEU 138 CO 0.09 -0.26 0.62 1.23 -1.08 0.00 0.00 178.44 179.03 3ise h GLY 139 N -0.00 1.34 1.32 0.83 0.00 -0.30 -2.82 103.07 103.43 3ise h GLY 139 Ca 0.38 -0.48 -0.15 0.00 0.00 0.00 0.00 47.33 47.09 3ise h GLY 139 CO -0.82 0.44 -0.39 1.41 0.00 0.00 0.00 176.54 177.18 3ise h LEU 140 N 1.23 0.80 -0.70 3.11 3.38 0.12 0.33 115.31 123.57 3ise h LEU 140 Ca 0.36 -0.36 0.05 0.00 0.09 0.00 0.00 57.88 58.02 3ise h LEU 140 Cb -0.07 -0.22 -0.05 0.00 0.09 0.00 0.00 40.66 40.41 3ise h LEU 140 CO -0.10 1.10 0.41 0.40 0.09 0.00 0.00 178.44 180.34 3ise h ILE 141 N 0.62 1.01 -0.18 1.22 2.04 -0.74 0.76 117.51 122.24 3ise h ILE 141 Ca 0.05 -0.26 -0.01 0.00 1.00 0.00 0.00 64.86 65.64 3ise h ILE 141 Cb 0.94 0.18 -0.01 0.00 -0.74 0.00 0.00 36.82 37.19 3ise h ILE 141 CO 0.09 0.14 0.07 1.56 0.00 0.00 0.00 178.15 180.00 3ise h GLN 142 N 0.76 0.27 -0.53 2.37 1.08 -1.16 -2.17 115.11 115.73 3ise h GLN 142 Ca 0.30 -0.05 -0.09 0.00 -1.45 0.00 0.00 58.65 57.37 3ise h GLN 142 Cb 0.14 -0.04 -0.02 0.00 -0.05 0.00 0.00 27.48 27.51 3ise h GLN 142 CO -0.16 0.36 -0.01 0.87 -0.95 0.00 0.00 178.83 178.93 3ise h LYS 143 N 0.13 0.91 -0.00 1.46 1.57 -0.57 -3.34 116.57 116.72 3ise h LYS 143 Ca 0.06 -0.27 0.00 0.00 -1.87 0.00 0.00 60.65 58.57 3ise h LYS 143 Cb 0.19 -0.09 0.00 0.00 0.08 0.00 0.00 32.23 32.41 3ise h LYS 143 CO -0.00 0.91 -0.36 1.33 -0.57 0.00 0.00 179.45 180.76 3ise n VAL 144 N -4.19 0.00 0.00 0.50 0.24 0.23 -5.09 118.33 110.02 3ise n VAL 144 Ca 0.03 -0.32 0.00 0.00 -2.04 0.00 0.00 64.34 62.01 3ise n VAL 144 Cb 0.33 1.02 0.00 0.00 -1.47 0.00 0.00 33.84 33.72 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 1.13 1.26 0.24 7.63 0.00 -0.82 -4.47 105.19 110.16 3ise n GLY 145 Ca 0.02 -1.49 -0.07 0.00 0.00 0.00 0.00 46.02 44.48 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 -0.65 -1.33 0.99 5.85 -1.89 0.76 115.31 119.04 3ise h LEU 146 Ca 0.00 0.14 -0.06 0.00 0.84 0.00 0.00 57.88 58.80 3ise h LEU 146 Cb 0.00 0.34 -0.01 0.00 0.37 0.00 0.00 40.66 41.35 3ise h LEU 146 CO 0.00 -0.23 -0.21 -0.33 -0.34 0.00 0.00 178.44 177.33 3ise h GLU 147 N -0.15 0.18 0.02 1.25 5.08 -1.94 -0.40 114.58 118.61 3ise h GLU 147 Ca 0.17 -0.05 -0.00 0.00 -1.00 0.00 0.00 59.36 58.48 3ise h GLU 147 Cb 0.41 -0.02 0.00 0.00 0.50 0.00 0.00 28.75 29.64 3ise h GLU 147 CO -0.42 0.40 -0.01 -0.91 -1.00 0.00 0.00 179.01 177.07 3ise h ASN 148 N 0.17 -0.02 -0.85 1.42 4.21 -1.72 -2.20 115.58 116.59 3ise h ASN 148 Ca 0.03 -0.46 0.19 0.00 1.21 0.00 0.00 56.30 57.27 3ise h ASN 148 Cb 0.48 0.01 -0.11 0.00 -1.12 0.00 0.00 38.32 37.57 3ise h ASN 148 CO 0.03 0.46 0.35 0.22 -1.29 0.00 0.00 177.43 177.20 3ise h TYR 149 N -0.50 0.59 -0.19 1.19 3.20 -0.48 -1.02 116.97 119.76 3ise h TYR 149 Ca -0.00 0.04 -0.19 0.00 3.14 0.00 0.00 58.73 61.72 3ise h TYR 149 Cb 0.48 -0.13 0.00 0.00 1.54 0.00 0.00 36.73 38.62 3ise h TYR 149 CO 0.09 -0.00 -0.65 -0.07 -1.64 0.00 0.00 178.16 175.89 3ise h LEU 150 N 0.42 0.81 -0.81 2.82 3.38 -1.12 -2.95 115.31 117.85 3ise h LEU 150 Ca 0.50 -0.48 0.06 0.00 0.09 0.00 0.00 57.88 58.06 3ise h LEU 150 Cb 0.89 -0.24 -0.06 0.00 0.09 0.00 0.00 40.66 41.34 3ise h LEU 150 CO -0.49 1.25 0.49 -0.61 0.09 0.00 0.00 178.44 179.18 3ise h GLN 151 N 0.52 0.87 0.00 1.13 4.15 -0.63 -1.80 115.11 119.35 3ise h GLN 151 Ca -0.02 -0.05 0.00 0.00 0.77 0.00 0.00 58.65 59.35 3ise h GLN 151 Cb 1.24 -0.20 0.00 0.00 0.21 0.00 0.00 27.48 28.74 3ise h GLN 151 CO 0.13 0.58 0.00 0.43 -1.93 0.00 0.00 178.83 178.04 3ise n SER 152 N -4.66 0.00 -0.34 -0.69 7.64 -0.48 -1.92 113.62 113.16 3ise n SER 152 Ca 0.12 0.20 0.09 0.00 1.01 0.00 0.00 58.87 60.28 3ise n SER 152 Cb 0.18 -0.36 0.16 0.00 -1.01 0.00 0.00 64.21 63.18 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 -1.36 0.30 -0.00 1.43 8.25 -0.69 -4.62 115.22 118.53 3ise n HIS 153 Ca 0.07 -0.90 -0.17 0.00 -0.26 0.00 0.00 57.72 56.46 3ise n HIS 153 Cb 0.17 -0.19 -0.11 0.00 1.12 0.00 0.00 29.99 30.98 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 0.63 0.34 -6.17 -0.41 2.07 -1.20 -2.35 114.93 107.84 3ise h MET 154 Ca 0.00 -0.38 -0.55 0.00 -2.07 0.00 0.00 59.70 56.70 3ise h MET 154 Cb 1.08 0.11 -0.06 0.00 -1.87 0.00 0.00 31.60 30.86 3ise h MET 154 CO 0.07 1.07 -0.54 -1.01 1.07 0.00 0.00 176.91 177.57 3ise s HIS 155 N -3.12 3.20 -2.44 -0.22 3.76 -1.26 -2.23 115.29 112.99 3ise s HIS 155 Ca -0.14 -0.02 0.20 0.00 -0.15 0.00 0.00 55.06 54.95 3ise s HIS 155 Cb 0.03 -1.51 0.15 0.00 1.11 0.00 0.00 32.58 32.36 3ise s HIS 155 CO 0.80 0.52 1.12 0.39 -0.85 0.00 0.00 174.74 176.72