#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ise n ASP 4 N 0.00 2.44 0.03 1.61 2.03 -1.26 -4.91 116.55 116.48 3ise n ASP 4 Ca 0.00 1.17 -0.11 0.00 0.52 0.00 0.00 54.79 56.37 3ise n ASP 4 Cb 0.00 -1.46 0.02 0.00 -0.72 0.00 0.00 41.12 38.96 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 2.30 0.51 -0.03 -0.67 3.64 -2.00 -3.11 116.57 117.20 3ise h LYS 5 Ca -0.46 -0.39 -0.17 0.00 -1.27 0.00 0.00 60.65 58.36 3ise h LYS 5 Cb 1.30 0.07 -0.01 0.00 -0.41 0.00 0.00 32.23 33.18 3ise h LYS 5 CO 0.61 1.02 -0.73 0.87 -2.27 0.00 0.00 179.45 178.95 3ise h LYS 6 N 0.36 0.21 -0.38 1.90 1.57 -1.99 -2.85 116.57 115.39 3ise h LYS 6 Ca -0.03 -0.18 0.04 0.00 -1.87 0.00 0.00 60.65 58.61 3ise h LYS 6 Cb 1.28 0.04 -0.04 0.00 0.08 0.00 0.00 32.23 33.59 3ise h LYS 6 CO 0.13 0.85 0.15 0.28 -0.57 0.00 0.00 179.45 180.29 3ise h VAL 7 N 0.14 0.91 -0.45 0.50 2.07 -1.93 0.51 116.25 118.00 3ise h VAL 7 Ca -0.02 -0.11 -0.06 0.00 0.82 0.00 0.00 66.70 67.33 3ise h VAL 7 Cb 1.29 0.57 -0.02 0.00 -1.52 0.00 0.00 31.29 31.61 3ise h VAL 7 CO 0.11 0.06 0.05 0.40 0.02 0.00 0.00 177.57 178.21 3ise h ILE 8 N 0.31 1.22 -0.77 4.57 2.04 -1.55 0.27 117.51 123.60 3ise h ILE 8 Ca 0.17 -0.86 -0.04 0.00 1.00 0.00 0.00 64.86 65.13 3ise h ILE 8 Cb 0.13 0.82 -0.03 0.00 -0.74 0.00 0.00 36.82 37.00 3ise h ILE 8 CO -0.16 0.31 0.33 1.56 0.00 0.00 0.00 178.15 180.19 3ise h GLN 9 N 0.68 1.13 -0.02 2.37 4.20 -1.10 0.33 115.11 122.70 3ise h GLN 9 Ca 0.14 -0.19 -0.00 0.00 0.06 0.00 0.00 58.65 58.66 3ise h GLN 9 Cb 0.35 -0.19 -0.00 0.00 0.30 0.00 0.00 27.48 27.94 3ise h GLN 9 CO 0.01 0.91 0.01 0.45 -0.67 0.00 0.00 178.83 179.53 3ise h HIS 10 N 1.10 0.02 -0.04 2.96 3.86 0.31 0.39 115.15 123.75 3ise h HIS 10 Ca 0.26 -0.00 0.02 0.00 -1.16 0.00 0.00 60.37 59.49 3ise h HIS 10 Cb 0.18 -0.01 -0.03 0.00 1.06 0.00 0.00 27.41 28.61 3ise h HIS 10 CO 0.02 0.16 -0.11 -0.07 0.86 0.00 0.00 177.93 178.79 3ise h LEU 11 N -0.12 -0.32 -1.86 2.43 3.38 -0.38 -0.05 115.31 118.39 3ise h LEU 11 Ca 0.01 0.05 0.15 0.00 0.09 0.00 0.00 57.88 58.18 3ise h LEU 11 Cb 0.14 0.15 -0.03 0.00 0.09 0.00 0.00 40.66 41.01 3ise h LEU 11 CO -0.00 -0.15 0.42 0.78 0.09 0.00 0.00 178.44 179.58 3ise h ASN 12 N -0.17 0.13 -0.18 -0.43 2.35 -0.85 0.50 115.58 116.93 3ise h ASN 12 Ca 0.05 0.01 -0.12 0.00 -0.55 0.00 0.00 56.30 55.69 3ise h ASN 12 Cb 0.24 -0.02 0.00 0.00 0.05 0.00 0.00 38.32 38.59 3ise h ASN 12 CO -0.14 0.07 -0.35 0.50 -1.65 0.00 0.00 177.43 175.86 3ise h LYS 13 N 0.14 0.54 -0.91 0.81 3.64 0.83 -1.61 116.57 120.01 3ise h LYS 13 Ca 0.29 -0.35 0.02 0.00 -1.27 0.00 0.00 60.65 59.34 3ise h LYS 13 Cb 0.95 0.04 -0.05 0.00 -0.41 0.00 0.00 32.23 32.77 3ise h LYS 13 CO -0.04 0.96 0.60 0.82 -2.27 0.00 0.00 179.45 179.52 3ise h ILE 14 N 0.19 1.20 -0.63 2.00 1.08 -0.48 -2.08 117.51 118.80 3ise h ILE 14 Ca 0.01 -0.41 -0.08 0.00 -0.39 0.00 0.00 64.86 63.99 3ise h ILE 14 Cb 0.94 -0.11 -0.02 0.00 -3.07 0.00 0.00 36.82 34.56 3ise h ILE 14 CO 0.08 0.22 0.10 0.25 -0.69 0.00 0.00 178.15 178.11 3ise h LEU 15 N 1.20 1.00 -1.36 1.44 5.85 -0.81 -0.73 115.31 121.90 3ise h LEU 15 Ca 0.35 -0.26 0.05 0.00 0.84 0.00 0.00 57.88 58.85 3ise h LEU 15 Cb -0.08 -0.27 -0.04 0.00 0.37 0.00 0.00 40.66 40.64 3ise h LEU 15 CO -0.09 1.01 0.47 1.23 -0.34 0.00 0.00 178.44 180.71 3ise h GLY 16 N 0.96 0.96 1.25 3.75 0.00 -0.92 0.47 103.07 109.53 3ise h GLY 16 Ca 0.19 -0.32 -0.19 0.00 0.00 0.00 0.00 47.33 47.01 3ise h GLY 16 CO 0.01 0.26 -0.61 3.43 0.00 0.00 0.00 176.54 179.63 3ise h ASN 17 N 0.81 0.87 -0.15 0.19 2.35 -0.54 -2.95 115.58 116.16 3ise h ASN 17 Ca 0.29 -0.50 -0.04 0.00 -0.55 0.00 0.00 56.30 55.51 3ise h ASN 17 Cb 0.14 -0.25 -0.00 0.00 0.05 0.00 0.00 38.32 38.25 3ise h ASN 17 CO -0.09 1.28 -0.05 -0.33 -1.65 0.00 0.00 177.43 176.59 3ise h GLU 18 N 0.57 0.30 -0.96 0.81 4.39 -0.60 -2.27 114.58 116.83 3ise h GLU 18 Ca -0.01 -0.12 0.30 0.00 0.34 0.00 0.00 59.36 59.87 3ise h GLU 18 Cb 1.21 -0.01 -0.15 0.00 -0.10 0.00 0.00 28.75 29.70 3ise h GLU 18 CO 0.13 0.61 0.39 -0.07 -1.16 0.00 0.00 179.01 178.90 3ise h LEU 19 N -0.01 0.19 -0.12 1.33 3.38 -0.93 0.21 115.31 119.36 3ise h LEU 19 Ca 0.04 0.21 -0.05 0.00 0.09 0.00 0.00 57.88 58.17 3ise h LEU 19 Cb 0.50 0.24 -0.00 0.00 0.09 0.00 0.00 40.66 41.49 3ise h LEU 19 CO 0.02 -0.21 -0.12 0.40 0.09 0.00 0.00 178.44 178.63 3ise h ILE 20 N 0.20 1.35 -0.57 1.22 2.04 -1.35 -3.15 117.51 117.25 3ise h ILE 20 Ca 0.67 -1.27 -0.11 0.00 1.00 0.00 0.00 64.86 65.16 3ise h ILE 20 Cb 1.50 1.93 -0.02 0.00 -0.74 0.00 0.00 36.82 39.49 3ise h ILE 20 CO -0.68 0.36 -0.06 0.00 0.00 0.00 0.00 178.15 177.78 3ise h ALA 21 N 0.59 0.81 -0.51 1.87 0.00 -0.56 -1.44 119.26 120.02 3ise h ALA 21 Ca 0.02 -0.33 0.07 0.00 0.00 0.00 0.00 54.91 54.66 3ise h ALA 21 Cb 0.64 -0.21 -0.09 0.00 0.00 0.00 0.00 17.79 18.12 3ise h ALA 21 CO 0.03 0.67 -0.51 0.82 0.00 0.00 0.00 179.25 180.26 3ise h ILE 22 N 0.94 0.04 -0.38 0.00 2.04 -0.71 0.49 117.51 119.92 3ise h ILE 22 Ca 0.16 0.00 -0.08 0.00 1.00 0.00 0.00 64.86 65.94 3ise h ILE 22 Cb 0.62 0.04 -0.01 0.00 -0.74 0.00 0.00 36.82 36.73 3ise h ILE 22 CO 0.04 0.00 -0.07 0.78 0.00 0.00 0.00 178.15 178.90 3ise h ASN 23 N -0.30 0.72 0.15 1.72 4.21 -1.45 -1.45 115.58 119.18 3ise h ASN 23 Ca 0.12 -0.35 -0.01 0.00 1.21 0.00 0.00 56.30 57.27 3ise h ASN 23 Cb 0.57 -0.19 0.00 0.00 -1.12 0.00 0.00 38.32 37.58 3ise h ASN 23 CO -0.65 0.90 -0.07 -0.61 -1.29 0.00 0.00 177.43 175.71 3ise h GLN 24 N 0.52 -0.19 -0.39 0.81 4.15 -1.06 -1.60 115.11 117.35 3ise h GLN 24 Ca 0.10 0.01 -0.06 0.00 0.77 0.00 0.00 58.65 59.47 3ise h GLN 24 Cb 0.58 0.04 -0.02 0.00 0.21 0.00 0.00 27.48 28.29 3ise h GLN 24 CO 0.03 -0.07 -0.03 1.88 -1.93 0.00 0.00 178.83 178.72 3ise h TYR 25 N -0.27 0.67 -0.47 3.99 0.05 -0.87 -0.25 116.97 119.82 3ise h TYR 25 Ca -0.02 -0.09 -0.11 0.00 0.05 0.00 0.00 58.73 58.56 3ise h TYR 25 Cb 0.21 -0.19 -0.02 0.00 1.01 0.00 0.00 36.73 37.75 3ise h TYR 25 CO -0.05 0.65 -0.16 0.35 -1.05 0.00 0.00 178.16 177.90 3ise h PHE 26 N 0.59 1.01 -0.16 4.88 3.04 -1.08 0.15 116.94 125.37 3ise h PHE 26 Ca 0.12 -0.22 -0.10 0.00 3.98 0.00 0.00 57.97 61.75 3ise h PHE 26 Cb 0.42 -0.25 0.00 0.00 2.56 0.00 0.00 35.95 38.68 3ise h PHE 26 CO 0.02 0.99 -0.29 1.25 -2.02 0.00 0.00 178.31 178.26 3ise h LEU 27 N 0.79 0.53 -1.42 0.59 5.85 -0.91 -2.40 115.31 118.35 3ise h LEU 27 Ca 0.12 -0.55 -0.00 0.00 0.84 0.00 0.00 57.88 58.29 3ise h LEU 27 Cb 0.70 -0.15 -0.03 0.00 0.37 0.00 0.00 40.66 41.56 3ise h LEU 27 CO 0.05 0.97 0.32 0.45 -0.34 0.00 0.00 178.44 179.90 3ise h HIS 28 N 0.10 0.68 0.16 1.25 3.86 -0.88 0.33 115.15 120.66 3ise h HIS 28 Ca 0.01 0.01 -0.01 0.00 -1.16 0.00 0.00 60.37 59.22 3ise h HIS 28 Cb 0.88 -0.23 0.00 0.00 1.06 0.00 0.00 27.41 29.12 3ise h HIS 28 CO 0.10 0.45 -0.08 1.03 0.86 0.00 0.00 177.93 180.29 3ise h SER 29 N 0.72 -0.18 1.31 2.45 0.87 -0.54 -1.34 113.55 116.84 3ise h SER 29 Ca 0.19 -0.05 -0.04 0.00 -1.23 0.00 0.00 61.79 60.66 3ise h SER 29 Cb -0.03 0.05 -0.01 0.00 -0.44 0.00 0.00 62.40 61.97 3ise h SER 29 CO -0.04 -0.07 -0.21 0.03 -0.53 0.00 0.00 176.83 176.01 3ise h ARG 30 N -0.28 0.00 -0.06 2.24 -0.00 -1.06 -1.49 114.38 113.73 3ise h ARG 30 Ca -0.02 0.00 -0.01 0.00 -0.50 0.00 0.00 59.98 59.45 3ise h ARG 30 Cb 0.22 0.00 -0.00 0.00 0.00 0.00 0.00 29.97 30.18 3ise h ARG 30 CO 0.04 0.21 -0.01 0.52 0.00 0.00 0.00 179.97 180.72 3ise h MET 31 N 0.00 0.12 -0.49 0.04 2.86 -0.87 -0.79 114.93 115.80 3ise h MET 31 Ca -0.00 -0.04 -0.01 0.00 -2.06 0.00 0.00 59.70 57.59 3ise h MET 31 Cb 0.92 -0.01 -0.02 0.00 0.06 0.00 0.00 31.60 32.55 3ise h MET 31 CO 0.03 0.43 0.26 -1.49 1.06 0.00 0.00 176.91 177.20 3ise h TRP 32 N -0.21 0.65 0.30 -0.22 6.55 -0.99 -2.08 115.95 119.95 3ise h TRP 32 Ca 0.02 -0.00 -0.01 0.00 0.95 0.00 0.00 58.89 59.84 3ise h TRP 32 Cb 0.39 -0.21 0.00 0.00 -0.86 0.00 0.00 29.16 28.48 3ise h TRP 32 CO 0.05 0.46 -0.15 -0.91 -1.05 0.00 0.00 178.44 176.84 3ise h ASN 33 N 0.67 -0.34 -0.88 -3.49 -0.26 -1.19 0.26 115.58 110.34 3ise h ASN 33 Ca 0.17 -0.19 0.23 0.00 -0.56 0.00 0.00 56.30 55.96 3ise h ASN 33 Cb 0.02 0.09 -0.17 0.00 -1.06 0.00 0.00 38.32 37.21 3ise h ASN 33 CO -0.03 0.04 -0.02 -0.67 -1.06 0.00 0.00 177.43 175.69 3ise n ASP 34 N -5.12 -0.14 -0.09 5.81 2.03 -0.31 0.32 116.55 119.06 3ise n ASP 34 Ca -0.09 1.50 0.16 0.00 0.52 0.00 0.00 54.79 56.88 3ise n ASP 34 Cb 0.26 -0.53 0.87 0.00 -0.72 0.00 0.00 41.12 41.00 3ise n ASP 34 CO 0.00 0.00 0.00 0.79 -1.92 0.00 0.00 177.20 176.07 3ise n TRP 35 N -5.31 0.00 -0.89 -0.67 8.01 -0.80 -4.85 117.44 112.93 3ise n TRP 35 Ca 0.20 -0.00 0.00 0.00 -1.31 0.00 0.00 57.50 56.39 3ise n TRP 35 Cb 0.64 0.00 0.00 0.00 -2.01 0.00 0.00 31.31 29.94 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 1.03 0.47 2.80 6.99 0.00 0.15 -4.97 105.19 111.66 3ise n GLY 36 Ca 0.23 -0.76 -0.42 0.00 0.00 0.00 0.00 46.02 45.07 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 6.96 0.22 0.99 4.77 0.88 -4.49 117.00 126.33 3ise n LEU 37 Ca 0.00 -5.06 0.13 0.00 -0.03 0.00 0.00 56.01 51.05 3ise n LEU 37 Cb 0.00 -1.31 0.30 0.00 -2.33 0.00 0.00 43.42 40.07 3ise n LEU 37 CO 0.00 1.76 0.85 0.11 -1.33 0.00 0.00 177.39 178.78 3ise h LYS 38 N 5.10 0.00 -0.19 3.23 1.57 -0.92 -2.38 116.57 122.97 3ise h LYS 38 Ca 0.40 0.00 -0.19 0.00 -1.87 0.00 0.00 60.65 58.99 3ise h LYS 38 Cb 0.50 0.00 0.01 0.00 0.08 0.00 0.00 32.23 32.82 3ise h LYS 38 CO 1.40 0.00 -0.64 -0.09 -0.57 0.00 0.00 179.45 179.55 3ise h ARG 39 N 0.00 0.76 -0.36 3.15 2.43 -1.34 -2.38 114.38 116.64 3ise h ARG 39 Ca 0.00 -0.57 -0.13 0.00 -0.81 0.00 0.00 59.98 58.47 3ise h ARG 39 Cb 0.87 0.10 -0.01 0.00 -0.42 0.00 0.00 29.97 30.51 3ise h ARG 39 CO 0.00 1.19 -0.30 -0.07 -1.51 0.00 0.00 179.97 179.28 3ise h LEU 40 N 0.49 0.80 -0.68 3.80 3.38 -1.57 -2.51 115.31 119.02 3ise h LEU 40 Ca -0.03 -0.32 -0.03 0.00 0.09 0.00 0.00 57.88 57.59 3ise h LEU 40 Cb 1.26 -0.22 -0.03 0.00 0.09 0.00 0.00 40.66 41.76 3ise h LEU 40 CO 0.13 1.04 0.29 1.23 0.09 0.00 0.00 178.44 181.23 3ise h GLY 41 N 0.94 1.09 0.86 0.83 0.00 -1.38 -0.31 103.07 105.11 3ise h GLY 41 Ca 0.08 -0.57 -0.05 0.00 0.00 0.00 0.00 47.33 46.78 3ise h GLY 41 CO 0.07 0.54 -0.02 0.00 0.00 0.00 0.00 176.54 177.13 3ise h ALA 42 N 1.13 0.37 -0.38 3.60 0.00 -1.40 -1.24 119.26 121.34 3ise h ALA 42 Ca 0.23 -0.24 -0.03 0.00 0.00 0.00 0.00 54.91 54.87 3ise h ALA 42 Cb 0.18 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 17.85 3ise h ALA 42 CO -0.02 0.14 0.12 1.25 0.00 0.00 0.00 179.25 180.74 3ise h HIS 43 N 0.27 0.60 0.00 0.00 6.17 -1.23 -2.06 115.15 118.90 3ise h HIS 43 Ca 0.07 -0.06 -0.02 0.00 0.71 0.00 0.00 60.37 61.07 3ise h HIS 43 Cb 0.47 -0.18 -0.00 0.00 2.52 0.00 0.00 27.41 30.22 3ise h HIS 43 CO 0.04 0.57 -0.10 1.49 0.71 0.00 0.00 177.93 180.64 3ise h GLU 44 N 0.46 0.00 -0.17 5.26 4.57 -0.96 -2.05 114.58 121.69 3ise h GLU 44 Ca 0.12 0.00 -0.14 0.00 -1.18 0.00 0.00 59.36 58.16 3ise h GLU 44 Cb 0.24 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 28.84 3ise h GLU 44 CO -0.00 0.10 -0.44 -0.92 -1.18 0.00 0.00 179.01 176.57 3ise h TYR 45 N 0.00 0.77 -0.16 0.92 3.20 -0.74 -2.27 116.97 118.69 3ise h TYR 45 Ca -0.00 -0.30 -0.09 0.00 3.14 0.00 0.00 58.73 61.48 3ise h TYR 45 Cb 0.19 -0.14 -0.01 0.00 1.54 0.00 0.00 36.73 38.31 3ise h TYR 45 CO 0.00 1.06 -0.29 0.45 -1.64 0.00 0.00 178.16 177.75 3ise h HIS 46 N 0.26 0.34 -0.44 -3.82 3.86 -0.71 0.66 115.15 115.30 3ise h HIS 46 Ca -0.01 -0.07 -0.01 0.00 -1.16 0.00 0.00 60.37 59.12 3ise h HIS 46 Cb 1.05 -0.08 -0.02 0.00 1.06 0.00 0.00 27.41 29.42 3ise h HIS 46 CO 0.10 0.57 0.23 0.93 0.86 0.00 0.00 177.93 180.61 3ise h GLU 47 N 0.27 0.61 0.20 2.45 4.39 -1.43 -0.52 114.58 120.56 3ise h GLU 47 Ca 0.04 -0.08 0.01 0.00 0.34 0.00 0.00 59.36 59.67 3ise h GLU 47 Cb 0.65 -0.12 -0.02 0.00 -0.10 0.00 0.00 28.75 29.16 3ise h GLU 47 CO 0.05 0.50 -0.25 1.03 -1.16 0.00 0.00 179.01 179.18 3ise h SER 48 N 0.57 -0.69 -1.00 1.42 0.87 -0.70 -1.97 113.55 112.04 3ise h SER 48 Ca 0.15 0.07 0.09 0.00 -1.23 0.00 0.00 61.79 60.87 3ise h SER 48 Cb 0.07 0.25 -0.07 0.00 -0.44 0.00 0.00 62.40 62.20 3ise h SER 48 CO -0.02 -0.36 0.64 0.40 -0.53 0.00 0.00 176.83 176.96 3ise h ILE 49 N -0.51 1.01 -0.79 2.23 1.08 -0.81 -1.44 117.51 118.28 3ise h ILE 49 Ca 0.01 -0.38 0.01 0.00 -0.39 0.00 0.00 64.86 64.11 3ise h ILE 49 Cb 0.49 -0.18 -0.04 0.00 -3.07 0.00 0.00 36.82 34.02 3ise h ILE 49 CO -0.09 0.20 0.52 0.44 -0.69 0.00 0.00 178.15 178.53 3ise h ASP 50 N 1.09 0.89 0.78 1.72 5.19 -0.88 -2.24 116.42 122.98 3ise h ASP 50 Ca 0.46 -0.02 -0.08 0.00 -0.62 0.00 0.00 57.03 56.77 3ise h ASP 50 Cb 0.31 -0.22 -0.01 0.00 0.18 0.00 0.00 39.33 39.59 3ise h ASP 50 CO -0.21 0.64 -0.40 -0.33 -3.12 0.00 0.00 179.24 175.82 3ise h GLU 51 N 1.05 0.00 -0.83 3.56 4.39 -0.51 -2.03 114.58 120.20 3ise h GLU 51 Ca 0.29 0.00 0.05 0.00 0.34 0.00 0.00 59.36 60.05 3ise h GLU 51 Cb -0.10 0.00 -0.05 0.00 -0.10 0.00 0.00 28.75 28.50 3ise h GLU 51 CO -0.07 0.40 0.54 0.52 -1.16 0.00 0.00 179.01 179.24 3ise h MET 52 N 0.00 0.93 0.07 2.33 2.86 -0.76 0.18 114.93 120.54 3ise h MET 52 Ca -0.00 -0.06 -0.14 0.00 -2.06 0.00 0.00 59.70 57.44 3ise h MET 52 Cb 0.90 -0.21 0.02 0.00 0.06 0.00 0.00 31.60 32.36 3ise h MET 52 CO 0.05 0.61 -0.61 0.87 1.06 0.00 0.00 176.91 178.90 3ise h LYS 53 N 0.95 0.28 -0.90 1.72 1.57 -0.98 -2.10 116.57 117.11 3ise h LYS 53 Ca 0.35 -0.40 0.23 0.00 -1.87 0.00 0.00 60.65 58.96 3ise h LYS 53 Cb 0.16 0.14 -0.16 0.00 0.08 0.00 0.00 32.23 32.44 3ise h LYS 53 CO -0.12 1.14 0.01 0.45 -0.57 0.00 0.00 179.45 180.37 3ise h HIS 54 N -0.39 -0.06 -0.65 -1.35 3.86 -1.34 0.22 115.15 115.43 3ise h HIS 54 Ca -0.10 0.07 -0.02 0.00 -1.16 0.00 0.00 60.37 59.16 3ise h HIS 54 Cb 1.42 0.17 -0.03 0.00 1.06 0.00 0.00 27.41 30.03 3ise h HIS 54 CO 0.19 -0.35 0.34 0.00 0.86 0.00 0.00 177.93 178.97 3ise h ALA 55 N 1.88 0.83 0.17 2.45 0.00 -0.74 -2.07 119.26 121.79 3ise h ALA 55 Ca 0.52 -0.12 -0.01 0.00 0.00 0.00 0.00 54.91 55.31 3ise h ALA 55 Cb 1.01 -0.26 0.00 0.00 0.00 0.00 0.00 17.79 18.54 3ise h ALA 55 CO -0.83 0.37 -0.08 0.22 0.00 0.00 0.00 179.25 178.93 3ise h ASP 56 N 0.89 -0.19 -0.73 0.00 3.58 -0.47 -1.17 116.42 118.33 3ise h ASP 56 Ca 0.23 -0.14 0.16 0.00 0.42 0.00 0.00 57.03 57.69 3ise h ASP 56 Cb 0.07 0.05 -0.11 0.00 1.72 0.00 0.00 39.33 41.07 3ise h ASP 56 CO -0.03 0.03 0.19 0.11 -2.88 0.00 0.00 179.24 176.66 3ise h LYS 57 N -0.42 0.28 -0.42 0.28 1.79 -0.88 -1.25 116.57 115.95 3ise h LYS 57 Ca -0.02 -0.02 -0.03 0.00 -2.18 0.00 0.00 60.65 58.40 3ise h LYS 57 Cb 0.33 -0.06 -0.02 0.00 -1.58 0.00 0.00 32.23 30.90 3ise h LYS 57 CO 0.04 0.18 0.13 -0.07 -1.08 0.00 0.00 179.45 178.65 3ise h LEU 58 N 0.29 0.60 -0.75 2.94 3.38 -1.11 -1.39 115.31 119.26 3ise h LEU 58 Ca 0.41 -0.20 -0.01 0.00 0.09 0.00 0.00 57.88 58.16 3ise h LEU 58 Cb 0.69 -0.16 -0.04 0.00 0.09 0.00 0.00 40.66 41.25 3ise h LEU 58 CO -0.49 0.65 0.42 0.40 0.09 0.00 0.00 178.44 179.50 3ise h ILE 59 N 0.53 1.23 -0.39 1.22 2.04 -0.71 -0.24 117.51 121.19 3ise h ILE 59 Ca 0.13 -0.56 -0.02 0.00 1.00 0.00 0.00 64.86 65.42 3ise h ILE 59 Cb 0.26 0.23 -0.02 0.00 -0.74 0.00 0.00 36.82 36.55 3ise h ILE 59 CO -0.00 0.25 0.17 -0.33 0.00 0.00 0.00 178.15 178.23 3ise h GLU 60 N 1.04 0.57 -0.59 2.37 5.08 -1.03 -1.18 114.58 120.84 3ise h GLU 60 Ca 0.26 -0.09 -0.03 0.00 -1.00 0.00 0.00 59.36 58.50 3ise h GLU 60 Cb 0.03 -0.10 -0.03 0.00 0.50 0.00 0.00 28.75 29.16 3ise h GLU 60 CO -0.04 0.52 0.23 -0.09 -1.00 0.00 0.00 179.01 178.63 3ise h ARG 61 N 0.48 0.88 0.01 2.33 9.65 -1.09 -0.71 114.38 125.93 3ise h ARG 61 Ca 0.13 -0.16 -0.00 0.00 -1.10 0.00 0.00 59.98 58.85 3ise h ARG 61 Cb 0.16 -0.14 0.00 0.00 -1.39 0.00 0.00 29.97 28.59 3ise h ARG 61 CO -0.01 0.75 -0.00 0.82 2.80 0.00 0.00 179.97 184.32 3ise h ILE 62 N 0.81 1.13 -0.93 1.20 2.04 -0.91 -1.91 117.51 118.95 3ise h ILE 62 Ca 0.20 -0.42 0.08 0.00 1.00 0.00 0.00 64.86 65.71 3ise h ILE 62 Cb 0.20 1.42 -0.06 0.00 -0.74 0.00 0.00 36.82 37.64 3ise h ILE 62 CO -0.02 0.11 0.60 -0.07 0.00 0.00 0.00 178.15 178.77 3ise h LEU 63 N -0.19 0.89 -0.68 1.44 4.07 -1.11 0.02 115.31 119.74 3ise h LEU 63 Ca -0.00 0.02 -0.08 0.00 0.08 0.00 0.00 57.88 57.90 3ise h LEU 63 Cb 0.19 -0.17 -0.03 0.00 1.08 0.00 0.00 40.66 41.73 3ise h LEU 63 CO 0.00 0.55 0.11 0.15 -1.08 0.00 0.00 178.44 178.17 3ise h PHE 64 N 1.00 1.20 0.00 1.13 3.57 -0.84 -0.93 116.94 122.06 3ise h PHE 64 Ca 0.42 -0.17 0.00 0.00 3.53 0.00 0.00 57.97 61.75 3ise h PHE 64 Cb 0.30 -0.33 0.00 0.00 2.79 0.00 0.00 35.95 38.71 3ise h PHE 64 CO -0.00 1.00 0.00 1.28 -2.23 0.00 0.00 178.31 178.36 3ise n LEU 65 N -4.21 0.00 -3.60 0.59 4.77 -0.74 -4.85 117.00 108.95 3ise n LEU 65 Ca 0.05 0.00 -0.23 0.00 -0.03 0.00 0.00 56.01 55.79 3ise n LEU 65 Cb 0.29 0.00 0.08 0.00 -2.33 0.00 0.00 43.42 41.46 3ise n LEU 65 CO 0.43 0.00 0.21 -0.62 -1.33 0.00 0.00 177.39 176.08 3ise n GLU 66 N -0.70 -7.50 -3.21 3.23 1.02 -0.35 -3.62 120.64 109.52 3ise n GLU 66 Ca 0.07 0.81 -0.20 0.00 -0.02 0.00 0.00 57.16 57.81 3ise n GLU 66 Cb 0.03 -5.84 0.04 0.00 -0.02 0.00 0.00 31.44 25.65 3ise n GLU 66 CO 0.00 0.00 0.00 0.20 1.18 0.00 0.00 177.13 178.51 3ise s GLY 67 N -3.52 1.90 -0.44 0.62 0.00 -0.03 -4.98 107.32 100.86 3ise s GLY 67 Ca 0.48 -1.91 -0.13 0.00 0.00 0.00 0.00 44.72 43.16 3ise s GLY 67 CO 0.74 -1.70 0.32 1.08 0.00 0.00 0.00 173.10 173.54 3ise s LEU 68 N -4.52 5.34 0.31 0.66 1.43 -1.26 -4.27 118.68 116.37 3ise s LEU 68 Ca 0.55 -1.31 -0.29 0.00 -1.03 0.00 0.00 54.13 52.05 3ise s LEU 68 Cb -0.06 -2.10 -0.11 0.00 0.03 0.00 0.00 46.19 43.95 3ise s LEU 68 CO 0.34 -0.57 1.47 -2.84 0.23 0.00 0.00 176.35 174.98 3ise s PRO 69 N 1.57 4.20 -0.42 1.29 0.02 -1.26 -4.95 135.00 135.45 3ise s PRO 69 Ca 0.04 2.43 -0.05 0.00 0.02 0.00 0.00 61.00 63.44 3ise s PRO 69 Cb -0.23 -3.04 0.11 0.00 0.02 0.00 0.00 34.50 31.36 3ise s PRO 69 CO 0.06 -0.46 0.23 1.21 -0.33 0.00 0.00 177.00 177.70 3ise s ASN 70 N 0.09 5.38 -0.02 2.53 2.47 -1.26 -4.88 114.94 119.26 3ise s ASN 70 Ca 0.56 -1.91 0.16 0.00 0.42 0.00 0.00 52.86 52.10 3ise s ASN 70 Cb -0.44 -1.88 0.49 0.00 -1.45 0.00 0.00 41.25 37.97 3ise s ASN 70 CO 0.52 -0.56 1.41 0.18 -3.72 0.00 0.00 177.10 174.93 3ise n LEU 71 N 4.70 3.55 -0.00 3.21 4.32 -1.26 -4.60 117.00 126.91 3ise n LEU 71 Ca -0.05 -2.08 -0.16 0.00 -0.02 0.00 0.00 56.01 53.70 3ise n LEU 71 Cb 0.41 -0.38 -0.14 0.00 -1.62 0.00 0.00 43.42 41.69 3ise n LEU 71 CO 0.36 0.84 -0.67 -0.61 -1.22 0.00 0.00 177.39 176.08 3ise h GLN 72 N 3.12 0.16 -4.88 3.23 5.75 -2.02 -3.46 115.11 117.01 3ise h GLN 72 Ca 0.00 -0.28 -0.66 0.00 -0.15 0.00 0.00 58.65 57.57 3ise h GLN 72 Cb 0.93 0.10 -0.17 0.00 1.07 0.00 0.00 27.48 29.41 3ise h GLN 72 CO 0.03 0.93 -0.41 -0.51 -2.65 0.00 0.00 178.83 176.21 3ise s ASP 73 N -6.66 6.10 -0.15 -0.69 1.01 -1.26 -5.04 116.67 109.97 3ise s ASP 73 Ca -0.15 -0.17 -0.02 0.00 0.71 0.00 0.00 52.55 52.92 3ise s ASP 73 Cb 0.07 -2.16 -0.02 0.00 1.01 0.00 0.00 42.92 41.83 3ise s ASP 73 CO 0.80 -0.20 -0.08 -0.22 0.21 0.00 0.00 175.17 175.67 3ise s LEU 74 N 1.85 2.92 0.00 1.23 2.96 -1.26 -4.89 118.68 121.48 3ise s LEU 74 Ca 0.09 -0.28 0.00 0.00 -0.22 0.00 0.00 54.13 53.72 3ise s LEU 74 Cb -0.17 -1.69 0.00 0.00 0.50 0.00 0.00 46.19 44.84 3ise s LEU 74 CO 0.11 0.13 0.00 0.61 -1.32 0.00 0.00 176.35 175.88 3ise n GLY 75 N 3.76 -1.34 3.68 7.98 0.00 -1.26 -4.98 105.19 113.02 3ise n GLY 75 Ca -0.18 -1.62 -0.41 0.00 0.00 0.00 0.00 46.02 43.82 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 -2.51 4.30 0.27 1.61 2.47 -1.26 -4.97 119.74 119.65 3ise s LYS 76 Ca 0.00 0.91 -0.29 0.00 -1.56 0.00 0.00 55.97 55.03 3ise s LYS 76 Cb 0.00 -3.55 -0.09 0.00 -1.46 0.00 0.00 37.83 32.72 3ise s LYS 76 CO 0.00 -0.24 0.96 -0.51 0.16 0.00 0.00 175.35 175.72 3ise s LEU 77 N 1.87 4.55 -0.66 5.43 1.02 -1.26 -5.02 118.68 124.62 3ise s LEU 77 Ca 0.36 1.96 -0.02 0.00 0.02 0.00 0.00 54.13 56.46 3ise s LEU 77 Cb -0.17 -3.72 0.17 0.00 0.02 0.00 0.00 46.19 42.49 3ise s LEU 77 CO 0.13 0.06 0.47 -0.76 0.02 0.00 0.00 176.35 176.27 3ise s LEU 78 N -1.45 5.17 -0.26 1.79 1.43 -1.26 -5.05 118.68 119.04 3ise s LEU 78 Ca 0.44 -3.05 -0.15 0.00 -1.03 0.00 0.00 54.13 50.34 3ise s LEU 78 Cb -0.25 -1.83 -0.04 0.00 0.03 0.00 0.00 46.19 44.10 3ise s LEU 78 CO 0.31 -0.31 0.36 -0.63 0.23 0.00 0.00 176.35 176.31 3ise s ILE 79 N -0.35 5.19 0.89 -0.59 -1.09 -1.26 -4.67 121.20 119.33 3ise s ILE 79 Ca 0.19 0.57 -0.12 0.00 -2.23 0.00 0.00 60.65 59.06 3ise s ILE 79 Cb -0.18 -3.69 0.17 0.00 -1.58 0.00 0.00 42.46 37.18 3ise s ILE 79 CO -0.05 0.18 1.23 -0.83 -1.23 0.00 0.00 174.94 174.25 3ise s GLY 80 N 1.50 1.77 0.00 6.18 0.00 -1.26 -5.01 107.32 110.49 3ise s GLY 80 Ca 0.15 -1.30 0.00 0.00 0.00 0.00 0.00 44.72 43.57 3ise s GLY 80 CO 0.09 -0.60 0.28 -1.84 0.00 0.00 0.00 173.10 171.03 3ise n GLU 81 N -3.50 2.20 -4.17 2.90 0.28 -1.26 -4.84 120.64 112.25 3ise n GLU 81 Ca 0.15 -0.28 -0.15 0.00 -0.16 0.00 0.00 57.16 56.72 3ise n GLU 81 Cb 0.60 -0.77 -0.07 0.00 1.43 0.00 0.00 31.44 32.62 3ise n GLU 81 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 177.13 177.51 3ise s ASN 82 N -0.39 0.85 0.26 -1.84 2.20 -1.26 -5.06 114.94 109.70 3ise s ASN 82 Ca 0.00 -1.49 -0.02 0.00 -0.94 0.00 0.00 52.86 50.41 3ise s ASN 82 Cb 0.00 0.55 0.42 0.00 -2.00 0.00 0.00 41.25 40.22 3ise s ASN 82 CO 0.00 -1.08 1.87 0.74 -2.94 0.00 0.00 177.10 175.68 3ise h THR 83 N 2.27 1.04 -0.18 0.54 2.02 -1.99 -0.26 112.91 116.36 3ise h THR 83 Ca -0.29 -0.38 -0.17 0.00 0.77 0.00 0.00 66.41 66.34 3ise h THR 83 Cb 1.24 -0.15 -0.00 0.00 -1.74 0.00 0.00 68.15 67.49 3ise h THR 83 CO 0.41 0.20 -0.59 -0.61 0.37 0.00 0.00 175.52 175.30 3ise h GLN 84 N 1.10 0.58 0.00 6.66 4.15 -2.00 -1.81 115.11 123.79 3ise h GLN 84 Ca 0.44 -0.39 -0.14 0.00 0.77 0.00 0.00 58.65 59.33 3ise h GLN 84 Cb 0.23 0.05 -0.02 0.00 0.21 0.00 0.00 27.48 27.96 3ise h GLN 84 CO -0.19 1.00 -0.65 0.93 -1.93 0.00 0.00 178.83 177.99 3ise h GLU 85 N 0.43 0.00 -0.18 1.69 5.08 -1.91 -2.75 114.58 116.95 3ise h GLU 85 Ca -0.00 0.00 -0.04 0.00 -1.00 0.00 0.00 59.36 58.32 3ise h GLU 85 Cb 1.15 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.40 3ise h GLU 85 CO 0.11 0.65 -0.05 0.52 -1.00 0.00 0.00 179.01 179.24 3ise h MET 86 N 0.00 0.34 -0.46 2.33 2.86 -0.83 0.30 114.93 119.47 3ise h MET 86 Ca -0.01 -0.13 -0.00 0.00 -2.06 0.00 0.00 59.70 57.50 3ise h MET 86 Cb 1.16 -0.02 -0.02 0.00 0.06 0.00 0.00 31.60 32.78 3ise h MET 86 CO 0.08 0.61 0.28 -0.07 1.06 0.00 0.00 176.91 178.88 3ise h LEU 87 N 0.05 0.55 -0.18 1.22 3.38 -1.35 -1.18 115.31 117.79 3ise h LEU 87 Ca 0.04 -0.05 -0.02 0.00 0.09 0.00 0.00 57.88 57.94 3ise h LEU 87 Cb 0.49 -0.14 -0.01 0.00 0.09 0.00 0.00 40.66 41.10 3ise h LEU 87 CO 0.02 0.43 0.02 -0.61 0.09 0.00 0.00 178.44 178.39 3ise h GLN 88 N 0.62 0.30 -0.49 1.13 5.75 -1.38 0.23 115.11 121.27 3ise h GLN 88 Ca 0.17 -0.08 0.10 0.00 -0.15 0.00 0.00 58.65 58.68 3ise h GLN 88 Cb -0.02 -0.03 -0.10 0.00 1.07 0.00 0.00 27.48 28.40 3ise h GLN 88 CO -0.03 0.48 -0.26 0.00 -2.65 0.00 0.00 178.83 176.37 3ise h ASP 90 N -0.15 0.03 -0.69 0.00 5.19 -0.60 -2.06 116.42 118.13 3ise h ASP 90 Ca 0.22 0.08 0.02 0.00 -0.62 0.00 0.00 57.03 56.73 3ise h ASP 90 Cb 0.50 0.10 -0.04 0.00 0.18 0.00 0.00 39.33 40.07 3ise h ASP 90 CO -0.58 0.05 0.44 0.25 -3.12 0.00 0.00 179.24 176.28 3ise h LEU 91 N 0.24 0.73 -0.57 1.55 5.85 0.18 0.27 115.31 123.56 3ise h LEU 91 Ca 0.23 -0.00 -0.03 0.00 0.84 0.00 0.00 57.88 58.91 3ise h LEU 91 Cb 0.29 -0.16 -0.03 0.00 0.37 0.00 0.00 40.66 41.13 3ise h LEU 91 CO -0.29 0.51 0.24 0.78 -0.34 0.00 0.00 178.44 179.34 3ise h ASN 92 N 0.87 0.76 -0.54 1.25 2.35 -0.47 0.23 115.58 120.04 3ise h ASN 92 Ca 0.27 -0.16 -0.04 0.00 -0.55 0.00 0.00 56.30 55.83 3ise h ASN 92 Cb -0.01 -0.20 -0.03 0.00 0.05 0.00 0.00 38.32 38.14 3ise h ASN 92 CO -0.10 0.71 0.20 0.25 -1.65 0.00 0.00 177.43 176.84 3ise h LEU 93 N 0.77 0.80 -0.35 1.61 5.85 -0.70 -0.63 115.31 122.66 3ise h LEU 93 Ca 0.19 -0.12 -0.19 0.00 0.84 0.00 0.00 57.88 58.60 3ise h LEU 93 Cb 0.17 -0.21 -0.00 0.00 0.37 0.00 0.00 40.66 40.99 3ise h LEU 93 CO -0.02 0.75 -0.67 -0.33 -0.34 0.00 0.00 178.44 177.83 3ise h GLU 94 N 0.85 0.61 -0.44 1.25 4.39 -0.26 -0.26 114.58 120.72 3ise h GLU 94 Ca 0.20 -0.45 -0.08 0.00 0.34 0.00 0.00 59.36 59.36 3ise h GLU 94 Cb 0.23 0.08 -0.02 0.00 -0.10 0.00 0.00 28.75 28.94 3ise h GLU 94 CO -0.01 1.07 -0.07 -0.07 -1.16 0.00 0.00 179.01 178.78 3ise h LEU 95 N 0.44 0.75 -0.53 1.33 3.38 -0.66 -0.61 115.31 119.41 3ise h LEU 95 Ca -0.02 -0.20 -0.13 0.00 0.09 0.00 0.00 57.88 57.61 3ise h LEU 95 Cb 1.26 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 41.80 3ise h LEU 95 CO 0.13 0.86 -0.25 0.50 0.09 0.00 0.00 178.44 179.76 3ise h LYS 96 N 0.71 0.92 -0.13 1.13 1.63 -0.91 -2.62 116.57 117.30 3ise h LYS 96 Ca 0.13 -0.41 -0.12 0.00 -0.85 0.00 0.00 60.65 59.40 3ise h LYS 96 Cb 0.53 -0.02 -0.01 0.00 -0.60 0.00 0.00 32.23 32.12 3ise h LYS 96 CO 0.03 1.06 -0.43 0.00 -3.45 0.00 0.00 179.45 176.66 3ise h ALA 97 N 0.91 1.03 -0.09 5.00 0.00 -0.82 -2.68 119.26 122.61 3ise h ALA 97 Ca 0.10 -0.43 -0.00 0.00 0.00 0.00 0.00 54.91 54.57 3ise h ALA 97 Cb 0.82 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 18.51 3ise h ALA 97 CO 0.07 0.62 0.04 1.15 0.00 0.00 0.00 179.25 181.12 3ise h THR 98 N 0.25 1.14 -0.48 0.00 2.02 -0.99 -2.14 112.91 112.71 3ise h THR 98 Ca 0.02 -0.42 0.01 0.00 0.77 0.00 0.00 66.41 66.79 3ise h THR 98 Cb 0.87 1.26 -0.03 0.00 -1.74 0.00 0.00 68.15 68.51 3ise h THR 98 CO 0.07 0.12 0.31 0.50 0.37 0.00 0.00 175.52 176.90 3ise h LYS 99 N -0.01 0.62 -0.21 6.66 3.64 -1.39 -2.65 116.57 123.23 3ise h LYS 99 Ca 0.03 -0.04 -0.04 0.00 -1.27 0.00 0.00 60.65 59.33 3ise h LYS 99 Cb 0.16 -0.14 -0.01 0.00 -0.41 0.00 0.00 32.23 31.83 3ise h LYS 99 CO -0.00 0.41 -0.06 -0.44 -2.27 0.00 0.00 179.45 177.09 3ise h ASP 100 N 0.64 0.31 -0.21 4.20 5.19 -1.43 -2.53 116.42 122.58 3ise h ASP 100 Ca 0.18 -0.05 -0.11 0.00 -0.62 0.00 0.00 57.03 56.43 3ise h ASP 100 Cb -0.05 -0.08 -0.01 0.00 0.18 0.00 0.00 39.33 39.36 3ise h ASP 100 CO -0.05 0.41 -0.23 -0.07 -3.12 0.00 0.00 179.24 176.19 3ise h LEU 101 N 0.32 0.68 -0.22 1.55 -0.00 -1.12 -0.93 115.31 115.58 3ise h LEU 101 Ca 0.07 -0.24 -0.14 0.00 -0.00 0.00 0.00 57.88 57.57 3ise h LEU 101 Cb 0.32 -0.18 0.00 0.00 -0.00 0.00 0.00 40.66 40.79 3ise h LEU 101 CO 0.01 0.89 -0.42 0.03 -0.00 0.00 0.00 178.44 178.95 3ise h ARG 102 N 0.59 0.68 -0.26 1.13 3.08 -1.28 -1.30 114.38 117.02 3ise h ARG 102 Ca 0.08 -0.43 -0.07 0.00 0.07 0.00 0.00 59.98 59.63 3ise h ARG 102 Cb 0.70 0.05 -0.01 0.00 0.08 0.00 0.00 29.97 30.79 3ise h ARG 102 CO 0.05 1.05 -0.13 0.93 -1.07 0.00 0.00 179.97 180.80 3ise h GLU 103 N 0.39 0.43 -0.14 0.04 5.08 -1.43 -1.28 114.58 117.67 3ise h GLU 103 Ca 0.01 -0.12 -0.15 0.00 -1.00 0.00 0.00 59.36 58.10 3ise h GLU 103 Cb 1.02 -0.05 -0.01 0.00 0.50 0.00 0.00 28.75 30.22 3ise h GLU 103 CO 0.09 0.57 -0.56 0.00 -1.00 0.00 0.00 179.01 178.12 3ise h ALA 104 N 1.46 0.78 -0.02 3.43 0.00 -1.11 -2.98 119.26 120.81 3ise h ALA 104 Ca 0.08 -0.51 -0.02 0.00 0.00 0.00 0.00 54.91 54.45 3ise h ALA 104 Cb 0.48 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.19 3ise h ALA 104 CO 0.03 0.69 -0.08 0.82 0.00 0.00 0.00 179.25 180.71 3ise h ILE 105 N 0.33 1.48 -0.99 0.00 2.04 -0.51 -2.51 117.51 117.35 3ise h ILE 105 Ca 0.00 -1.53 0.19 0.00 1.00 0.00 0.00 64.86 64.53 3ise h ILE 105 Cb 1.08 2.44 -0.19 0.00 -0.74 0.00 0.00 36.82 39.41 3ise h ILE 105 CO 0.10 0.41 -0.27 0.52 0.00 0.00 0.00 178.15 178.91 3ise n VAL 106 N -4.69 -0.43 -0.26 1.67 0.31 -0.55 -1.02 118.33 113.36 3ise n VAL 106 Ca -0.09 2.29 -0.07 0.00 -0.01 0.00 0.00 64.34 66.46 3ise n VAL 106 Cb 0.36 -3.14 0.05 0.00 -0.91 0.00 0.00 33.84 30.19 3ise n VAL 106 CO 0.00 0.00 0.00 -0.74 -1.32 0.00 0.00 176.83 174.77 3ise h HIS 107 N 0.00 1.11 -0.53 3.52 -0.00 -1.39 -1.81 115.15 116.06 3ise h HIS 107 Ca 0.46 -0.10 -0.04 0.00 -0.00 0.00 0.00 60.37 60.69 3ise h HIS 107 Cb 0.71 -0.33 -0.02 0.00 -0.00 0.00 0.00 27.41 27.77 3ise h HIS 107 CO -0.78 0.88 0.16 0.00 -0.00 0.00 0.00 177.93 178.19 3ise h GLU 109 N 0.73 1.09 0.04 0.00 4.57 -0.96 0.22 114.58 120.28 3ise h GLU 109 Ca 0.17 -0.07 -0.26 0.00 -1.18 0.00 0.00 59.36 58.02 3ise h GLU 109 Cb 0.28 -0.25 0.02 0.00 -0.16 0.00 0.00 28.75 28.64 3ise h GLU 109 CO -0.01 0.72 -1.09 0.37 -1.18 0.00 0.00 179.01 177.83 3ise h GLN 110 N 1.13 0.56 -0.08 1.92 4.15 -0.97 -2.88 115.11 118.94 3ise h GLN 110 Ca 0.41 -0.66 0.00 0.00 0.77 0.00 0.00 58.65 59.17 3ise h GLN 110 Cb 0.14 0.20 0.00 0.00 0.21 0.00 0.00 27.48 28.03 3ise h GLN 110 CO -0.16 1.27 0.00 1.33 -1.93 0.00 0.00 178.83 179.33 3ise n VAL 111 N -3.78 0.10 -1.35 2.39 0.24 -0.39 -4.92 118.33 110.62 3ise n VAL 111 Ca -0.10 -0.15 -0.04 0.00 -2.04 0.00 0.00 64.34 62.01 3ise n VAL 111 Cb 0.91 0.01 -0.01 0.00 -1.47 0.00 0.00 33.84 33.27 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 -0.29 -0.04 -2.95 6.34 8.25 0.39 -4.93 115.22 122.00 3ise n HIS 112 Ca 0.14 0.00 -0.44 0.00 -0.26 0.00 0.00 57.72 57.16 3ise n HIS 112 Cb 0.17 -1.13 0.00 0.00 1.12 0.00 0.00 29.99 30.15 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 1.40 5.49 0.27 0.41 -0.08 0.49 -4.79 116.55 119.73 3ise n ASP 113 Ca -0.04 -3.10 0.17 0.00 -1.51 0.00 0.00 54.79 50.31 3ise n ASP 113 Cb 0.22 -1.45 0.64 0.00 2.34 0.00 0.00 41.12 42.87 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 6.43 0.00 0.20 -0.67 0.05 -1.92 -2.19 116.97 118.87 3ise h TYR 114 Ca 0.27 0.00 -0.32 0.00 0.05 0.00 0.00 58.73 58.74 3ise h TYR 114 Cb 0.78 0.00 0.04 0.00 1.01 0.00 0.00 36.73 38.56 3ise h TYR 114 CO 1.02 0.01 -1.37 0.28 -1.05 0.00 0.00 178.16 177.05 3ise h VAL 115 N 0.00 1.29 -0.23 -2.88 2.07 -1.95 -2.09 116.25 112.46 3ise h VAL 115 Ca -0.00 -2.60 -0.06 0.00 0.82 0.00 0.00 66.70 64.86 3ise h VAL 115 Cb 0.56 2.92 -0.01 0.00 -1.52 0.00 0.00 31.29 33.23 3ise h VAL 115 CO 0.00 0.78 -0.14 0.28 0.02 0.00 0.00 177.57 178.51 3ise h SER 116 N 0.18 0.36 -0.22 0.57 0.02 -1.95 -2.12 113.55 110.39 3ise h SER 116 Ca -0.23 -0.09 -0.00 0.00 -0.84 0.00 0.00 61.79 60.63 3ise h SER 116 Cb 2.06 -0.10 -0.01 0.00 0.14 0.00 0.00 62.40 64.49 3ise h SER 116 CO 0.26 0.54 0.13 -0.09 -1.14 0.00 0.00 176.83 176.52 3ise h ARG 117 N 0.35 0.31 -0.83 3.45 2.43 -1.29 -2.26 114.38 116.54 3ise h ARG 117 Ca 0.07 -0.03 0.01 0.00 -0.81 0.00 0.00 59.98 59.22 3ise h ARG 117 Cb 0.46 -0.06 -0.04 0.00 -0.42 0.00 0.00 29.97 29.91 3ise h ARG 117 CO 0.03 0.27 0.55 0.22 -1.51 0.00 0.00 179.97 179.53 3ise h ASP 118 N 0.26 0.94 -0.36 -3.80 3.58 -1.12 -0.29 116.42 115.62 3ise h ASP 118 Ca 0.08 -0.02 0.02 0.00 0.42 0.00 0.00 57.03 57.53 3ise h ASP 118 Cb 0.05 -0.23 -0.03 0.00 1.72 0.00 0.00 39.33 40.84 3ise h ASP 118 CO -0.01 0.67 0.20 0.25 -2.88 0.00 0.00 179.24 177.47 3ise h LEU 119 N 1.10 0.32 -0.54 2.28 6.46 -1.00 -1.70 115.31 122.23 3ise h LEU 119 Ca 0.31 0.01 -0.16 0.00 -0.12 0.00 0.00 57.88 57.91 3ise h LEU 119 Cb -0.10 -0.06 -0.01 0.00 -0.73 0.00 0.00 40.66 39.77 3ise h LEU 119 CO -0.07 0.23 -0.64 -0.07 -0.62 0.00 0.00 178.44 177.27 3ise h LEU 120 N 0.41 0.40 -0.76 2.25 3.38 -0.89 -2.43 115.31 117.68 3ise h LEU 120 Ca 0.15 -0.24 -0.08 0.00 0.09 0.00 0.00 57.88 57.80 3ise h LEU 120 Cb 0.03 -0.12 -0.02 0.00 0.09 0.00 0.00 40.66 40.63 3ise h LEU 120 CO -0.08 0.93 0.06 0.50 0.09 0.00 0.00 178.44 179.94 3ise h LYS 121 N 0.26 1.00 -0.11 1.13 1.63 -0.86 0.14 116.57 119.77 3ise h LYS 121 Ca -0.01 -0.28 -0.04 0.00 -0.85 0.00 0.00 60.65 59.47 3ise h LYS 121 Cb 1.17 -0.11 -0.00 0.00 -0.60 0.00 0.00 32.23 32.68 3ise h LYS 121 CO 0.11 0.95 -0.09 -0.44 -3.45 0.00 0.00 179.45 176.53 3ise h ASP 122 N 0.94 0.27 -0.95 4.20 3.45 -1.11 -2.27 116.42 120.95 3ise h ASP 122 Ca 0.18 -0.46 0.06 0.00 0.43 0.00 0.00 57.03 57.25 3ise h ASP 122 Cb 0.46 -0.07 -0.07 0.00 -0.56 0.00 0.00 39.33 39.09 3ise h ASP 122 CO 0.02 0.67 0.60 0.40 -1.57 0.00 0.00 179.24 179.36 3ise h ILE 123 N -0.13 1.07 -0.75 0.35 2.04 -1.32 -2.38 117.51 116.39 3ise h ILE 123 Ca 0.02 -0.37 -0.01 0.00 1.00 0.00 0.00 64.86 65.50 3ise h ILE 123 Cb 0.58 -0.12 -0.04 0.00 -0.74 0.00 0.00 36.82 36.51 3ise h ILE 123 CO 0.02 0.20 0.43 0.25 0.00 0.00 0.00 178.15 179.05 3ise h LEU 124 N 1.09 0.91 -1.23 1.44 5.85 -0.61 0.41 115.31 123.17 3ise h LEU 124 Ca 0.41 -0.08 -0.06 0.00 0.84 0.00 0.00 57.88 58.99 3ise h LEU 124 Cb 0.17 -0.23 -0.01 0.00 0.37 0.00 0.00 40.66 40.96 3ise h LEU 124 CO -0.17 0.73 -0.13 -0.08 -0.34 0.00 0.00 178.44 178.44 3ise h GLU 125 N 1.03 0.37 0.01 1.25 4.81 -0.96 -0.98 114.58 120.09 3ise h GLU 125 Ca 0.27 -0.10 -0.27 0.00 -0.13 0.00 0.00 59.36 59.13 3ise h GLU 125 Cb -0.00 -0.04 0.02 0.00 0.63 0.00 0.00 28.75 29.36 3ise h GLU 125 CO -0.05 0.50 -1.05 1.03 -0.73 0.00 0.00 179.01 178.72 3ise h SER 126 N 0.34 0.91 0.11 1.04 0.87 -0.84 -2.53 113.55 113.45 3ise h SER 126 Ca 0.07 -0.74 -0.02 0.00 -1.23 0.00 0.00 61.79 59.86 3ise h SER 126 Cb 0.45 -0.28 -0.00 0.00 -0.44 0.00 0.00 62.40 62.13 3ise h SER 126 CO 0.03 1.53 -0.11 -0.33 -0.53 0.00 0.00 176.83 177.42 3ise h GLU 127 N 0.37 0.00 0.00 2.24 4.39 -0.46 -2.20 114.58 118.93 3ise h GLU 127 Ca -0.13 0.00 -0.12 0.00 0.34 0.00 0.00 59.36 59.45 3ise h GLU 127 Cb 1.70 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 30.34 3ise h GLU 127 CO 0.21 0.11 -0.55 0.93 -1.16 0.00 0.00 179.01 178.54 3ise h GLU 128 N 0.00 0.00 -0.53 2.33 5.08 -1.05 -1.47 114.58 118.94 3ise h GLU 128 Ca -0.00 0.00 -0.12 0.00 -1.00 0.00 0.00 59.36 58.24 3ise h GLU 128 Cb 0.20 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.43 3ise h GLU 128 CO 0.01 0.55 -0.13 0.93 -1.00 0.00 0.00 179.01 179.38 3ise h GLU 129 N 0.00 1.02 -0.48 2.33 5.08 -0.99 -1.93 114.58 119.61 3ise h GLU 129 Ca -0.01 -0.39 -0.07 0.00 -1.00 0.00 0.00 59.36 57.90 3ise h GLU 129 Cb 1.17 -0.06 -0.02 0.00 0.50 0.00 0.00 28.75 30.35 3ise h GLU 129 CO 0.07 1.07 0.02 1.25 -1.00 0.00 0.00 179.01 180.43 3ise h HIS 130 N 0.90 0.90 -0.72 4.33 2.76 -1.10 0.14 115.15 122.36 3ise h HIS 130 Ca 0.14 -0.15 0.06 0.00 -2.20 0.00 0.00 60.37 58.21 3ise h HIS 130 Cb 0.70 -0.24 -0.06 0.00 1.55 0.00 0.00 27.41 29.37 3ise h HIS 130 CO 0.05 0.85 0.42 0.82 -1.30 0.00 0.00 177.93 178.77 3ise h ILE 131 N 0.69 1.00 -0.80 6.26 2.04 -1.32 -0.41 117.51 124.97 3ise h ILE 131 Ca 0.14 -0.27 -0.03 0.00 1.00 0.00 0.00 64.86 65.70 3ise h ILE 131 Cb 0.48 0.16 -0.04 0.00 -0.74 0.00 0.00 36.82 36.68 3ise h ILE 131 CO 0.02 0.14 0.36 -0.78 0.00 0.00 0.00 178.15 177.90 3ise h ASP 132 N 0.77 1.06 -0.07 1.72 3.58 -0.67 -1.04 116.42 121.77 3ise h ASP 132 Ca 0.32 -0.13 -0.00 0.00 0.42 0.00 0.00 57.03 57.63 3ise h ASP 132 Cb 0.17 -0.27 -0.00 0.00 1.72 0.00 0.00 39.33 40.94 3ise h ASP 132 CO -0.17 0.90 0.04 0.22 -2.88 0.00 0.00 179.24 177.35 3ise h TYR 133 N 1.14 0.09 0.60 0.28 3.20 -0.21 -2.18 116.97 119.90 3ise h TYR 133 Ca 0.27 -0.00 -0.03 0.00 3.14 0.00 0.00 58.73 62.11 3ise h TYR 133 Cb 0.14 -0.03 0.00 0.00 1.54 0.00 0.00 36.73 38.38 3ise h TYR 133 CO 0.02 0.13 -0.32 -0.07 -1.64 0.00 0.00 178.16 176.28 3ise h LEU 134 N 0.03 -0.77 -1.00 2.82 4.07 -0.80 -1.06 115.31 118.60 3ise h LEU 134 Ca 0.02 0.03 0.18 0.00 0.08 0.00 0.00 57.88 58.20 3ise h LEU 134 Cb 0.06 0.21 -0.10 0.00 1.08 0.00 0.00 40.66 41.91 3ise h LEU 134 CO -0.00 -0.52 0.61 -0.33 -1.08 0.00 0.00 178.44 177.12 3ise h GLU 135 N -0.85 0.78 -0.21 1.13 5.08 -1.22 -0.39 114.58 118.89 3ise h GLU 135 Ca -0.08 -0.05 -0.11 0.00 -1.00 0.00 0.00 59.36 58.13 3ise h GLU 135 Cb 0.67 -0.17 -0.01 0.00 0.50 0.00 0.00 28.75 29.73 3ise h GLU 135 CO 0.11 0.51 -0.33 1.15 -1.00 0.00 0.00 179.01 179.46 3ise h THR 136 N 0.80 1.28 -0.19 1.13 2.02 -0.86 -0.63 112.91 116.47 3ise h THR 136 Ca 0.57 -1.40 -0.07 0.00 0.77 0.00 0.00 66.41 66.27 3ise h THR 136 Cb 0.84 1.48 -0.00 0.00 -1.74 0.00 0.00 68.15 68.73 3ise h THR 136 CO -0.37 0.44 -0.15 1.56 0.37 0.00 0.00 175.52 177.37 3ise h GLN 137 N 0.38 0.44 -0.61 6.66 1.08 0.17 -0.58 115.11 122.65 3ise h GLN 137 Ca 0.05 -0.21 0.00 0.00 -1.45 0.00 0.00 58.65 57.03 3ise h GLN 137 Cb 0.76 0.00 -0.03 0.00 -0.05 0.00 0.00 27.48 28.16 3ise h GLN 137 CO 0.06 0.77 0.39 -0.07 -0.95 0.00 0.00 178.83 179.03 3ise h LEU 138 N 0.11 0.70 -1.64 1.46 -0.00 -1.17 -1.78 115.31 112.99 3ise h LEU 138 Ca 0.04 -0.03 -0.03 0.00 -0.00 0.00 0.00 57.88 57.85 3ise h LEU 138 Cb 0.67 -0.18 -0.01 0.00 -0.00 0.00 0.00 40.66 41.15 3ise h LEU 138 CO 0.04 0.52 -0.13 1.23 -0.00 0.00 0.00 178.44 180.10 3ise h GLY 139 N 0.82 0.07 1.09 0.83 0.00 -1.03 -3.01 103.07 101.83 3ise h GLY 139 Ca 0.22 -0.04 -0.18 0.00 0.00 0.00 0.00 47.33 47.33 3ise h GLY 139 CO -0.05 0.04 -0.58 1.41 0.00 0.00 0.00 176.54 177.36 3ise h LEU 140 N 0.06 0.88 -0.62 3.11 3.38 -0.51 -2.22 115.31 119.39 3ise h LEU 140 Ca 0.01 -0.58 0.12 0.00 0.09 0.00 0.00 57.88 57.53 3ise h LEU 140 Cb 0.27 -0.26 -0.09 0.00 0.09 0.00 0.00 40.66 40.67 3ise h LEU 140 CO 0.02 1.30 0.12 0.40 0.09 0.00 0.00 178.44 180.37 3ise h ILE 141 N 0.51 0.60 -0.27 1.22 2.04 -1.21 0.84 117.51 121.24 3ise h ILE 141 Ca -0.01 -0.08 -0.07 0.00 1.00 0.00 0.00 64.86 65.69 3ise h ILE 141 Cb 1.20 0.34 -0.02 0.00 -0.74 0.00 0.00 36.82 37.61 3ise h ILE 141 CO 0.13 0.04 -0.14 1.56 0.00 0.00 0.00 178.15 179.74 3ise h GLN 142 N 0.24 0.46 0.00 2.37 1.08 -1.46 -1.29 115.11 116.51 3ise h GLN 142 Ca 0.33 -0.13 -0.09 0.00 -1.45 0.00 0.00 58.65 57.31 3ise h GLN 142 Cb 0.51 -0.05 -0.01 0.00 -0.05 0.00 0.00 27.48 27.88 3ise h GLN 142 CO -0.43 0.59 -0.58 0.87 -0.95 0.00 0.00 178.83 178.33 3ise h LYS 143 N 0.42 0.00 0.00 1.46 1.57 -0.28 -3.37 116.57 116.37 3ise h LYS 143 Ca 0.08 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.86 3ise h LYS 143 Cb 0.50 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.81 3ise h LYS 143 CO 0.03 0.35 0.00 1.33 -0.57 0.00 0.00 179.45 180.59 3ise n VAL 144 N -3.12 0.00 0.00 0.50 0.24 -0.17 -5.09 118.33 110.69 3ise n VAL 144 Ca 0.01 -0.33 0.00 0.00 -2.04 0.00 0.00 64.34 61.98 3ise n VAL 144 Cb 0.70 1.18 0.00 0.00 -1.47 0.00 0.00 33.84 34.25 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 0.32 -0.55 0.35 7.63 0.00 -0.49 -4.29 105.19 108.16 3ise n GLY 145 Ca 0.00 -1.32 0.16 0.00 0.00 0.00 0.00 46.02 44.86 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 0.71 0.26 0.99 5.85 -1.89 0.53 115.31 121.76 3ise h LEU 146 Ca 0.00 0.11 -0.01 0.00 0.84 0.00 0.00 57.88 58.82 3ise h LEU 146 Cb 0.00 -0.01 0.00 0.00 0.37 0.00 0.00 40.66 41.02 3ise h LEU 146 CO 0.00 0.19 -0.12 -0.33 -0.34 0.00 0.00 178.44 177.84 3ise h GLU 147 N 0.66 -0.33 -0.59 1.25 4.39 -1.92 -0.70 114.58 117.33 3ise h GLU 147 Ca 0.61 0.02 0.09 0.00 0.34 0.00 0.00 59.36 60.42 3ise h GLU 147 Cb 1.08 0.08 -0.07 0.00 -0.10 0.00 0.00 28.75 29.74 3ise h GLU 147 CO -0.41 0.01 0.21 -0.91 -1.16 0.00 0.00 179.01 176.75 3ise h ASN 148 N -0.76 0.20 -0.48 1.42 2.35 -1.70 -1.16 115.58 115.45 3ise h ASN 148 Ca -0.04 0.08 0.00 0.00 -0.55 0.00 0.00 56.30 55.79 3ise h ASN 148 Cb 0.50 0.06 -0.02 0.00 0.05 0.00 0.00 38.32 38.91 3ise h ASN 148 CO 0.06 0.12 0.30 0.22 -1.65 0.00 0.00 177.43 176.48 3ise h TYR 149 N 0.39 0.61 -0.39 1.19 3.20 -0.63 -1.16 116.97 120.19 3ise h TYR 149 Ca 0.30 0.01 -0.08 0.00 3.14 0.00 0.00 58.73 62.09 3ise h TYR 149 Cb 0.37 -0.20 -0.02 0.00 1.54 0.00 0.00 36.73 38.42 3ise h TYR 149 CO -0.17 0.41 -0.11 -0.07 -1.64 0.00 0.00 178.16 176.58 3ise h LEU 150 N 0.64 0.66 -0.13 2.82 3.38 -0.84 -2.72 115.31 119.13 3ise h LEU 150 Ca 0.17 -0.19 0.03 0.00 0.09 0.00 0.00 57.88 57.99 3ise h LEU 150 Cb -0.04 -0.18 -0.04 0.00 0.09 0.00 0.00 40.66 40.50 3ise h LEU 150 CO -0.03 0.81 -0.09 -0.61 0.09 0.00 0.00 178.44 178.60 3ise h GLN 151 N 0.62 -0.09 0.00 1.13 4.15 -0.36 -0.81 115.11 119.75 3ise h GLN 151 Ca 0.11 0.01 0.00 0.00 0.77 0.00 0.00 58.65 59.54 3ise h GLN 151 Cb 0.55 0.02 0.00 0.00 0.21 0.00 0.00 27.48 28.26 3ise h GLN 151 CO 0.03 -0.06 0.00 0.43 -1.93 0.00 0.00 178.83 177.30 3ise n SER 152 N -5.23 0.00 -0.09 -0.69 7.64 -0.52 -2.15 113.62 112.58 3ise n SER 152 Ca -0.03 -0.27 0.03 0.00 1.01 0.00 0.00 58.87 59.61 3ise n SER 152 Cb 0.15 0.00 0.05 0.00 -1.01 0.00 0.00 64.21 63.40 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 -0.97 0.00 0.08 1.43 8.25 -0.33 -4.67 115.22 119.01 3ise n HIS 153 Ca 0.06 -0.53 -0.13 0.00 -0.26 0.00 0.00 57.72 56.86 3ise n HIS 153 Cb 0.03 -0.08 -0.08 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 0.00 -0.21 -6.07 -0.41 2.07 -1.23 -1.09 114.93 107.99 3ise h MET 154 Ca 0.00 0.01 -0.56 0.00 -2.07 0.00 0.00 59.70 57.08 3ise h MET 154 Cb 0.85 0.05 -0.04 0.00 -1.87 0.00 0.00 31.60 30.59 3ise h MET 154 CO 0.00 0.12 -0.50 -1.01 1.07 0.00 0.00 176.91 176.59 3ise s HIS 155 N -4.74 3.41 -2.36 -0.22 3.76 -1.26 -2.26 115.29 111.62 3ise s HIS 155 Ca -0.15 0.11 0.29 0.00 -0.15 0.00 0.00 55.06 55.16 3ise s HIS 155 Cb 0.03 -1.65 1.29 0.00 1.11 0.00 0.00 32.58 33.36 3ise s HIS 155 CO 0.60 0.53 1.88 0.39 -0.85 0.00 0.00 174.74 177.29