#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 -0.37 0.11 1.61 2.03 -1.26 -4.84 116.55 113.83 3ise n ASP 4 Ca 0.00 1.15 -0.03 0.00 0.52 0.00 0.00 54.79 56.43 3ise n ASP 4 Cb 0.00 -0.95 0.19 0.00 -0.72 0.00 0.00 41.12 39.64 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 2.32 0.17 -0.01 -0.67 3.64 -2.00 -2.66 116.57 117.36 3ise h LYS 5 Ca -0.42 -0.10 -0.23 0.00 -1.27 0.00 0.00 60.65 58.63 3ise h LYS 5 Cb 1.43 0.01 0.00 0.00 -0.41 0.00 0.00 32.23 33.26 3ise h LYS 5 CO 0.63 0.65 -0.93 0.87 -2.27 0.00 0.00 179.45 178.40 3ise h LYS 6 N 0.14 0.44 -0.01 1.90 1.57 -2.00 -3.18 116.57 115.42 3ise h LYS 6 Ca 0.00 -0.46 0.02 0.00 -1.87 0.00 0.00 60.65 58.34 3ise h LYS 6 Cb 0.97 0.13 -0.03 0.00 0.08 0.00 0.00 32.23 33.38 3ise h LYS 6 CO 0.08 1.12 -0.12 0.28 -0.57 0.00 0.00 179.45 180.23 3ise h VAL 7 N 0.25 0.70 -0.86 0.50 2.07 -1.84 -1.00 116.25 116.07 3ise h VAL 7 Ca -0.08 0.00 0.17 0.00 0.82 0.00 0.00 66.70 67.61 3ise h VAL 7 Cb 1.56 0.70 -0.06 0.00 -1.52 0.00 0.00 31.29 31.96 3ise h VAL 7 CO 0.16 0.00 0.56 0.40 0.02 0.00 0.00 177.57 178.72 3ise h ILE 8 N -0.20 0.75 -0.21 4.57 2.04 -1.59 0.12 117.51 122.99 3ise h ILE 8 Ca 0.05 -0.17 -0.11 0.00 1.00 0.00 0.00 64.86 65.64 3ise h ILE 8 Cb 0.26 0.22 -0.00 0.00 -0.74 0.00 0.00 36.82 36.56 3ise h ILE 8 CO -0.13 0.09 -0.28 1.56 0.00 0.00 0.00 178.15 179.39 3ise h GLN 9 N 0.48 0.57 -0.28 2.37 4.20 -1.27 0.13 115.11 121.31 3ise h GLN 9 Ca 0.44 -0.32 0.05 0.00 0.06 0.00 0.00 58.65 58.88 3ise h GLN 9 Cb 0.96 0.02 -0.05 0.00 0.30 0.00 0.00 27.48 28.71 3ise h GLN 9 CO -0.17 0.92 -0.05 0.45 -0.67 0.00 0.00 178.83 179.31 3ise h HIS 10 N 0.25 -0.11 -0.09 2.96 3.86 -0.34 -0.24 115.15 121.43 3ise h HIS 10 Ca 0.03 0.02 0.02 0.00 -1.16 0.00 0.00 60.37 59.28 3ise h HIS 10 Cb 0.85 0.09 -0.02 0.00 1.06 0.00 0.00 27.41 29.39 3ise h HIS 10 CO 0.08 -0.10 -0.04 -0.07 0.86 0.00 0.00 177.93 178.67 3ise h LEU 11 N 0.02 -0.12 -2.20 2.43 3.38 -0.63 -1.04 115.31 117.15 3ise h LEU 11 Ca 0.13 0.03 -0.01 0.00 0.09 0.00 0.00 57.88 58.12 3ise h LEU 11 Cb 0.20 0.07 -0.00 0.00 0.09 0.00 0.00 40.66 41.02 3ise h LEU 11 CO -0.27 -0.05 -0.06 0.78 0.09 0.00 0.00 178.44 178.94 3ise h ASN 12 N -0.02 0.00 -0.04 -0.43 2.35 -0.58 0.00 115.58 116.85 3ise h ASN 12 Ca 0.05 0.00 -0.10 0.00 -0.55 0.00 0.00 56.30 55.70 3ise h ASN 12 Cb 0.10 0.00 0.01 0.00 0.05 0.00 0.00 38.32 38.47 3ise h ASN 12 CO -0.11 0.06 -0.36 0.50 -1.65 0.00 0.00 177.43 175.87 3ise h LYS 13 N 0.00 0.32 -0.72 0.81 3.64 -0.18 -2.02 116.57 118.41 3ise h LYS 13 Ca -0.00 -0.28 -0.01 0.00 -1.27 0.00 0.00 60.65 59.09 3ise h LYS 13 Cb 0.23 0.07 -0.03 0.00 -0.41 0.00 0.00 32.23 32.08 3ise h LYS 13 CO 0.01 0.95 0.42 0.82 -2.27 0.00 0.00 179.45 179.37 3ise h ILE 14 N -0.21 1.21 -0.09 2.00 1.08 -0.80 -1.00 117.51 119.70 3ise h ILE 14 Ca -0.03 -0.50 -0.00 0.00 -0.39 0.00 0.00 64.86 63.94 3ise h ILE 14 Cb 1.04 0.23 -0.01 0.00 -3.07 0.00 0.00 36.82 35.01 3ise h ILE 14 CO 0.07 0.23 0.04 0.25 -0.69 0.00 0.00 178.15 178.05 3ise h LEU 15 N 0.99 0.11 -0.70 1.44 5.85 -1.05 0.05 115.31 122.00 3ise h LEU 15 Ca 0.26 -0.00 -0.14 0.00 0.84 0.00 0.00 57.88 58.83 3ise h LEU 15 Cb -0.00 -0.03 -0.01 0.00 0.37 0.00 0.00 40.66 40.99 3ise h LEU 15 CO -0.05 0.10 -0.60 1.23 -0.34 0.00 0.00 178.44 178.78 3ise h GLY 16 N 0.18 0.18 0.91 3.75 0.00 -0.44 -1.42 103.07 106.23 3ise h GLY 16 Ca 0.03 -0.23 -0.15 0.00 0.00 0.00 0.00 47.33 46.99 3ise h GLY 16 CO -0.00 0.20 -0.49 3.43 0.00 0.00 0.00 176.54 179.68 3ise h ASN 17 N 0.12 0.66 -0.76 0.19 2.35 -0.30 -3.09 115.58 114.75 3ise h ASN 17 Ca -0.01 -0.61 -0.05 0.00 -0.55 0.00 0.00 56.30 55.08 3ise h ASN 17 Cb 1.09 -0.19 -0.03 0.00 0.05 0.00 0.00 38.32 39.24 3ise h ASN 17 CO 0.09 1.16 0.27 -0.33 -1.65 0.00 0.00 177.43 176.97 3ise h GLU 18 N 0.19 1.16 0.00 0.81 4.39 -0.95 -1.81 114.58 118.37 3ise h GLU 18 Ca -0.02 -0.23 -0.01 0.00 0.34 0.00 0.00 59.36 59.44 3ise h GLU 18 Cb 1.12 -0.18 -0.00 0.00 -0.10 0.00 0.00 28.75 29.59 3ise h GLU 18 CO 0.10 0.96 -0.06 -0.07 -1.16 0.00 0.00 179.01 178.78 3ise h LEU 19 N 1.12 0.00 0.27 1.33 3.38 -1.28 0.55 115.31 120.68 3ise h LEU 19 Ca 0.25 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 58.21 3ise h LEU 19 Cb 0.26 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.01 3ise h LEU 19 CO -0.01 0.06 -0.13 0.40 0.09 0.00 0.00 178.44 178.85 3ise h ILE 20 N 0.00 0.09 -0.91 1.22 2.04 -1.38 -3.18 117.51 115.39 3ise h ILE 20 Ca -0.00 -0.77 0.16 0.00 1.00 0.00 0.00 64.86 65.25 3ise h ILE 20 Cb 0.11 0.16 -0.16 0.00 -0.74 0.00 0.00 36.82 36.19 3ise h ILE 20 CO 0.01 0.03 -0.31 0.00 0.00 0.00 0.00 178.15 177.88 3ise h ALA 21 N -1.02 0.36 -0.36 1.87 0.00 -0.86 0.91 119.26 120.15 3ise h ALA 21 Ca -0.04 0.31 0.07 0.00 0.00 0.00 0.00 54.91 55.25 3ise h ALA 21 Cb 0.32 0.83 -0.09 0.00 0.00 0.00 0.00 17.79 18.86 3ise h ALA 21 CO 0.06 -0.51 -0.33 0.82 0.00 0.00 0.00 179.25 179.29 3ise h ILE 22 N -0.02 0.23 -0.32 0.00 2.04 -0.98 0.38 117.51 118.83 3ise h ILE 22 Ca 0.38 0.00 -0.06 0.00 1.00 0.00 0.00 64.86 66.18 3ise h ILE 22 Cb 0.63 0.23 -0.01 0.00 -0.74 0.00 0.00 36.82 36.93 3ise h ILE 22 CO -0.94 0.00 -0.05 0.78 0.00 0.00 0.00 178.15 177.94 3ise h ASN 23 N -0.27 0.60 -0.02 1.72 4.21 -1.23 -0.27 115.58 120.32 3ise h ASN 23 Ca 0.16 -0.35 0.00 0.00 1.21 0.00 0.00 56.30 57.32 3ise h ASN 23 Cb 0.54 -0.16 -0.00 0.00 -1.12 0.00 0.00 38.32 37.58 3ise h ASN 23 CO -0.52 0.81 0.01 -0.61 -1.29 0.00 0.00 177.43 175.84 3ise h GLN 24 N 0.39 0.03 -0.35 0.81 4.15 -0.52 0.99 115.11 120.62 3ise h GLN 24 Ca 0.08 -0.00 -0.14 0.00 0.77 0.00 0.00 58.65 59.37 3ise h GLN 24 Cb 0.53 -0.01 -0.01 0.00 0.21 0.00 0.00 27.48 28.20 3ise h GLN 24 CO 0.03 0.03 -0.33 1.88 -1.93 0.00 0.00 178.83 178.51 3ise h TYR 25 N 0.02 0.92 -0.69 3.99 0.05 -0.28 0.62 116.97 121.60 3ise h TYR 25 Ca 0.01 -0.25 -0.03 0.00 0.05 0.00 0.00 58.73 58.50 3ise h TYR 25 Cb 0.01 -0.20 -0.03 0.00 1.01 0.00 0.00 36.73 37.51 3ise h TYR 25 CO -0.07 1.01 0.29 0.35 -1.05 0.00 0.00 178.16 178.68 3ise h PHE 26 N 0.66 1.01 0.10 4.88 3.04 -0.77 0.17 116.94 126.03 3ise h PHE 26 Ca 0.07 -0.06 -0.00 0.00 3.98 0.00 0.00 57.97 61.96 3ise h PHE 26 Cb 0.87 -0.31 0.00 0.00 2.56 0.00 0.00 35.95 39.07 3ise h PHE 26 CO 0.05 0.76 -0.05 1.25 -2.02 0.00 0.00 178.31 178.30 3ise h LEU 27 N 0.99 -0.11 -0.26 0.59 5.85 -0.19 -2.26 115.31 119.91 3ise h LEU 27 Ca 0.23 -0.32 0.06 0.00 0.84 0.00 0.00 57.88 58.70 3ise h LEU 27 Cb 0.16 0.03 -0.07 0.00 0.37 0.00 0.00 40.66 41.15 3ise h LEU 27 CO -0.02 0.27 -0.22 0.45 -0.34 0.00 0.00 178.44 178.58 3ise h HIS 28 N -0.52 -0.57 -0.49 1.25 3.86 -0.63 -1.14 115.15 116.92 3ise h HIS 28 Ca -0.01 0.04 0.07 0.00 -1.16 0.00 0.00 60.37 59.31 3ise h HIS 28 Cb 0.42 0.29 -0.10 0.00 1.06 0.00 0.00 27.41 29.09 3ise h HIS 28 CO 0.05 -0.29 -0.46 1.03 0.86 0.00 0.00 177.93 179.11 3ise h SER 29 N -0.21 -1.56 0.18 2.45 0.87 -0.58 0.39 113.55 115.09 3ise h SER 29 Ca 0.14 0.24 -0.00 0.00 -1.23 0.00 0.00 61.79 60.94 3ise h SER 29 Cb 0.43 0.68 -0.00 0.00 -0.44 0.00 0.00 62.40 63.07 3ise h SER 29 CO -0.39 -0.36 -0.00 0.03 -0.53 0.00 0.00 176.83 175.58 3ise h ARG 30 N -0.29 0.00 -0.01 2.24 -0.00 -0.79 -1.47 114.38 114.05 3ise h ARG 30 Ca 0.14 0.00 -0.02 0.00 -0.50 0.00 0.00 59.98 59.60 3ise h ARG 30 Cb 0.58 0.00 0.00 0.00 0.00 0.00 0.00 29.97 30.55 3ise h ARG 30 CO -0.63 0.00 -0.07 0.52 0.00 0.00 0.00 179.97 179.79 3ise h MET 31 N 0.00 0.06 -0.67 0.04 2.86 0.96 -1.26 114.93 116.92 3ise h MET 31 Ca -0.00 -0.05 0.00 0.00 -2.06 0.00 0.00 59.70 57.59 3ise h MET 31 Cb 0.09 0.01 -0.03 0.00 0.06 0.00 0.00 31.60 31.73 3ise h MET 31 CO 0.00 0.75 0.43 -1.49 1.06 0.00 0.00 176.91 177.66 3ise h TRP 32 N -0.61 0.86 -0.33 -0.22 6.55 -0.78 -0.64 115.95 120.79 3ise h TRP 32 Ca -0.01 0.01 -0.01 0.00 0.95 0.00 0.00 58.89 59.84 3ise h TRP 32 Cb 0.76 -0.29 -0.02 0.00 -0.86 0.00 0.00 29.16 28.76 3ise h TRP 32 CO 0.17 0.55 0.17 -0.91 -1.05 0.00 0.00 178.44 177.37 3ise h ASN 33 N 0.91 0.39 -0.22 -3.49 -0.26 -1.31 0.23 115.58 111.84 3ise h ASN 33 Ca 0.24 -0.02 -0.02 0.00 -0.56 0.00 0.00 56.30 55.94 3ise h ASN 33 Cb -0.08 -0.10 -0.01 0.00 -1.06 0.00 0.00 38.32 37.07 3ise h ASN 33 CO -0.05 0.32 0.06 -0.78 -1.06 0.00 0.00 177.43 175.93 3ise h ASP 34 N 0.45 0.33 0.31 5.81 3.58 -0.22 -2.80 116.42 123.88 3ise h ASP 34 Ca 0.12 -0.22 0.00 0.00 0.42 0.00 0.00 57.03 57.35 3ise h ASP 34 Cb 0.02 -0.09 0.00 0.00 1.72 0.00 0.00 39.33 40.99 3ise h ASP 34 CO -0.02 0.46 0.00 0.79 -2.88 0.00 0.00 179.24 177.59 3ise n TRP 35 N -4.76 0.00 -0.48 0.28 8.01 -0.34 -4.84 117.44 115.30 3ise n TRP 35 Ca -0.04 0.00 0.00 0.00 -1.31 0.00 0.00 57.50 56.15 3ise n TRP 35 Cb 0.16 -0.23 0.00 0.00 -2.01 0.00 0.00 31.31 29.23 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 0.44 0.76 3.09 6.99 0.00 -0.67 -5.01 105.19 110.80 3ise n GLY 36 Ca 0.11 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.70 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 6.18 0.19 0.99 4.77 0.74 -4.57 117.00 125.30 3ise n LEU 37 Ca 0.00 -5.00 0.12 0.00 -0.03 0.00 0.00 56.01 51.11 3ise n LEU 37 Cb 0.00 -1.39 0.25 0.00 -2.33 0.00 0.00 43.42 39.95 3ise n LEU 37 CO 0.00 1.47 0.84 0.11 -1.33 0.00 0.00 177.39 178.47 3ise h LYS 38 N 5.91 0.00 -0.03 3.23 1.57 -1.08 -1.45 116.57 124.72 3ise h LYS 38 Ca 0.25 0.00 -0.23 0.00 -1.87 0.00 0.00 60.65 58.80 3ise h LYS 38 Cb 0.69 0.00 0.01 0.00 0.08 0.00 0.00 32.23 33.01 3ise h LYS 38 CO 1.32 0.00 -0.91 -0.09 -0.57 0.00 0.00 179.45 179.20 3ise h ARG 39 N 0.00 0.50 -0.21 3.15 2.43 -1.39 0.07 114.38 118.93 3ise h ARG 39 Ca 0.00 -0.50 -0.10 0.00 -0.81 0.00 0.00 59.98 58.56 3ise h ARG 39 Cb 0.92 0.13 -0.00 0.00 -0.42 0.00 0.00 29.97 30.60 3ise h ARG 39 CO 0.00 1.14 -0.27 -0.07 -1.51 0.00 0.00 179.97 179.26 3ise h LEU 40 N 0.30 0.60 -0.28 3.80 3.38 -1.60 -2.18 115.31 119.34 3ise h LEU 40 Ca -0.08 -0.50 0.05 0.00 0.09 0.00 0.00 57.88 57.44 3ise h LEU 40 Cb 1.53 -0.17 -0.05 0.00 0.09 0.00 0.00 40.66 42.06 3ise h LEU 40 CO 0.16 0.99 -0.03 1.23 0.09 0.00 0.00 178.44 180.88 3ise h GLY 41 N 0.23 0.24 1.96 0.83 0.00 -1.29 0.79 103.07 105.84 3ise h GLY 41 Ca 0.03 0.06 -0.13 0.00 0.00 0.00 0.00 47.33 47.29 3ise h GLY 41 CO 0.06 -0.08 -0.60 0.00 0.00 0.00 0.00 176.54 175.93 3ise h ALA 42 N 1.26 0.99 -0.00 3.60 0.00 -1.03 -1.19 119.26 122.88 3ise h ALA 42 Ca 0.13 -0.54 -0.20 0.00 0.00 0.00 0.00 54.91 54.30 3ise h ALA 42 Cb 0.19 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.88 3ise h ALA 42 CO -0.26 0.74 -0.87 1.25 0.00 0.00 0.00 179.25 180.11 3ise h HIS 43 N 0.03 0.34 -0.16 0.00 6.17 -1.04 -2.93 115.15 117.56 3ise h HIS 43 Ca -0.01 -0.19 -0.13 0.00 0.71 0.00 0.00 60.37 60.76 3ise h HIS 43 Cb 1.06 -0.04 0.00 0.00 2.52 0.00 0.00 27.41 30.95 3ise h HIS 43 CO 0.00 0.99 -0.39 1.49 0.71 0.00 0.00 177.93 180.74 3ise h GLU 44 N 0.13 0.55 -0.90 5.26 4.57 -0.63 -2.01 114.58 121.54 3ise h GLU 44 Ca -0.05 -0.37 0.14 0.00 -1.18 0.00 0.00 59.36 57.89 3ise h GLU 44 Cb 1.50 0.05 -0.07 0.00 -0.16 0.00 0.00 28.75 30.07 3ise h GLU 44 CO 0.14 0.99 0.58 -0.92 -1.18 0.00 0.00 179.01 178.62 3ise h TYR 45 N 0.19 0.88 -0.07 0.92 3.20 -1.29 -0.25 116.97 120.54 3ise h TYR 45 Ca -0.00 0.03 -0.14 0.00 3.14 0.00 0.00 58.73 61.75 3ise h TYR 45 Cb 1.00 -0.28 -0.01 0.00 1.54 0.00 0.00 36.73 38.98 3ise h TYR 45 CO 0.10 0.33 -0.59 0.45 -1.64 0.00 0.00 178.16 176.81 3ise h HIS 46 N 0.75 0.30 -0.94 -3.82 3.86 -1.25 -2.25 115.15 111.79 3ise h HIS 46 Ca 0.45 -0.11 0.00 0.00 -1.16 0.00 0.00 60.37 59.55 3ise h HIS 46 Cb 0.66 -0.05 -0.05 0.00 1.06 0.00 0.00 27.41 29.03 3ise h HIS 46 CO -0.00 0.76 0.60 0.93 0.86 0.00 0.00 177.93 181.08 3ise h GLU 47 N 0.17 1.26 0.36 2.45 4.39 -0.40 -1.57 114.58 121.24 3ise h GLU 47 Ca -0.00 -0.09 -0.00 0.00 0.34 0.00 0.00 59.36 59.60 3ise h GLU 47 Cb 1.08 -0.27 -0.03 0.00 -0.10 0.00 0.00 28.75 29.43 3ise h GLU 47 CO 0.09 0.85 -0.47 1.03 -1.16 0.00 0.00 179.01 179.36 3ise h SER 48 N 1.29 -1.31 -0.92 1.42 0.87 -0.72 -2.71 113.55 111.45 3ise h SER 48 Ca 0.34 0.12 0.13 0.00 -1.23 0.00 0.00 61.79 61.15 3ise h SER 48 Cb -0.11 0.45 -0.09 0.00 -0.44 0.00 0.00 62.40 62.22 3ise h SER 48 CO -0.07 -0.59 0.54 0.40 -0.53 0.00 0.00 176.83 176.58 3ise h ILE 49 N -0.87 0.83 -0.72 2.23 1.08 -1.17 -0.05 117.51 118.85 3ise h ILE 49 Ca -0.03 -0.28 0.04 0.00 -0.39 0.00 0.00 64.86 64.20 3ise h ILE 49 Cb 0.79 -0.06 -0.05 0.00 -3.07 0.00 0.00 36.82 34.44 3ise h ILE 49 CO -0.13 0.15 0.44 0.44 -0.69 0.00 0.00 178.15 178.36 3ise h ASP 50 N 0.82 0.71 -0.19 1.72 3.32 -1.04 -1.94 116.42 119.82 3ise h ASP 50 Ca 0.48 0.01 -0.17 0.00 0.02 0.00 0.00 57.03 57.37 3ise h ASP 50 Cb 0.57 -0.14 -0.00 0.00 0.22 0.00 0.00 39.33 39.97 3ise h ASP 50 CO -0.31 0.48 -0.49 -0.33 -1.72 0.00 0.00 179.24 176.87 3ise h GLU 51 N 0.85 0.76 -0.81 3.56 4.39 -0.76 -2.48 114.58 120.08 3ise h GLU 51 Ca 0.30 -0.45 0.19 0.00 0.34 0.00 0.00 59.36 59.74 3ise h GLU 51 Cb 0.07 0.04 -0.05 0.00 -0.10 0.00 0.00 28.75 28.71 3ise h GLU 51 CO -0.13 1.07 0.55 0.52 -1.16 0.00 0.00 179.01 179.86 3ise h MET 52 N 0.60 0.30 0.01 2.33 2.86 -0.79 -0.06 114.93 120.18 3ise h MET 52 Ca 0.03 -0.02 -0.20 0.00 -2.06 0.00 0.00 59.70 57.45 3ise h MET 52 Cb 1.07 -0.07 -0.02 0.00 0.06 0.00 0.00 31.60 32.64 3ise h MET 52 CO 0.11 0.20 -0.95 0.87 1.06 0.00 0.00 176.91 178.19 3ise h LYS 53 N 0.30 0.06 -0.32 1.72 1.57 -0.93 -2.57 116.57 116.40 3ise h LYS 53 Ca 0.41 -0.09 -0.15 0.00 -1.87 0.00 0.00 60.65 58.95 3ise h LYS 53 Cb 1.13 0.03 -0.00 0.00 0.08 0.00 0.00 32.23 33.46 3ise h LYS 53 CO -0.11 0.96 -0.39 0.45 -0.57 0.00 0.00 179.45 179.79 3ise h HIS 54 N 0.03 1.01 0.45 -1.35 3.86 -0.82 -2.43 115.15 115.90 3ise h HIS 54 Ca -0.03 -0.32 -0.02 0.00 -1.16 0.00 0.00 60.37 58.84 3ise h HIS 54 Cb 1.65 -0.21 0.00 0.00 1.06 0.00 0.00 27.41 29.92 3ise h HIS 54 CO 0.01 1.12 -0.22 0.00 0.86 0.00 0.00 177.93 179.71 3ise h ALA 55 N 0.72 -0.60 -1.03 2.45 0.00 -1.06 -1.40 119.26 118.34 3ise h ALA 55 Ca 0.04 -0.15 0.26 0.00 0.00 0.00 0.00 54.91 55.06 3ise h ALA 55 Cb 0.98 0.23 -0.11 0.00 0.00 0.00 0.00 17.79 18.89 3ise h ALA 55 CO 0.09 -0.81 0.64 0.22 0.00 0.00 0.00 179.25 179.39 3ise h ASP 56 N -0.67 0.56 -0.04 0.00 3.58 -1.46 0.32 116.42 118.71 3ise h ASP 56 Ca -0.06 0.11 -0.15 0.00 0.42 0.00 0.00 57.03 57.35 3ise h ASP 56 Cb 0.50 0.02 -0.01 0.00 1.72 0.00 0.00 39.33 41.56 3ise h ASP 56 CO 0.10 0.09 -0.47 0.11 -2.88 0.00 0.00 179.24 176.20 3ise h LYS 57 N 0.49 0.59 -0.04 0.28 1.79 -0.83 -2.40 116.57 116.45 3ise h LYS 57 Ca 0.62 -0.33 -0.01 0.00 -2.18 0.00 0.00 60.65 58.75 3ise h LYS 57 Cb 1.38 0.02 -0.00 0.00 -1.58 0.00 0.00 32.23 32.05 3ise h LYS 57 CO -0.39 0.93 -0.03 -0.07 -1.08 0.00 0.00 179.45 178.82 3ise h LEU 58 N 0.47 0.09 -0.26 2.94 3.38 0.54 -2.06 115.31 120.41 3ise h LEU 58 Ca 0.03 -0.46 0.03 0.00 0.09 0.00 0.00 57.88 57.57 3ise h LEU 58 Cb 1.00 -0.02 -0.06 0.00 0.09 0.00 0.00 40.66 41.66 3ise h LEU 58 CO 0.09 0.53 -0.42 0.40 0.09 0.00 0.00 178.44 179.13 3ise h ILE 59 N -0.36 0.00 -0.89 1.22 2.04 -0.88 0.11 117.51 118.76 3ise h ILE 59 Ca 0.01 0.00 0.24 0.00 1.00 0.00 0.00 64.86 66.11 3ise h ILE 59 Cb 0.50 0.00 -0.15 0.00 -0.74 0.00 0.00 36.82 36.43 3ise h ILE 59 CO 0.01 0.00 0.18 -0.33 0.00 0.00 0.00 178.15 178.01 3ise h GLU 60 N -0.33 0.15 -0.05 2.37 5.08 -1.36 -1.73 114.58 118.70 3ise h GLU 60 Ca 0.05 -0.01 -0.05 0.00 -1.00 0.00 0.00 59.36 58.35 3ise h GLU 60 Cb 0.46 -0.03 0.00 0.00 0.50 0.00 0.00 28.75 29.68 3ise h GLU 60 CO -0.42 0.10 -0.15 -0.09 -1.00 0.00 0.00 179.01 177.45 3ise h ARG 61 N 0.15 0.18 -0.05 2.33 9.65 -0.51 -0.42 114.38 125.71 3ise h ARG 61 Ca 0.55 -0.13 0.03 0.00 -1.10 0.00 0.00 59.98 59.33 3ise h ARG 61 Cb 1.13 0.02 -0.06 0.00 -1.39 0.00 0.00 29.97 29.67 3ise h ARG 61 CO -0.71 0.76 -0.49 0.82 2.80 0.00 0.00 179.97 183.15 3ise h ILE 62 N -0.36 0.06 -0.73 1.20 2.04 -0.47 0.02 117.51 119.28 3ise h ILE 62 Ca -0.01 0.00 0.16 0.00 1.00 0.00 0.00 64.86 66.02 3ise h ILE 62 Cb 0.77 0.06 -0.12 0.00 -0.74 0.00 0.00 36.82 36.80 3ise h ILE 62 CO 0.03 0.00 0.05 -0.07 0.00 0.00 0.00 178.15 178.17 3ise h LEU 63 N -0.60 -0.24 -1.60 1.44 4.07 -1.35 0.22 115.31 117.25 3ise h LEU 63 Ca 0.04 0.18 -0.05 0.00 0.08 0.00 0.00 57.88 58.13 3ise h LEU 63 Cb 0.68 0.29 -0.01 0.00 1.08 0.00 0.00 40.66 42.71 3ise h LEU 63 CO -0.37 -0.13 -0.22 0.15 -1.08 0.00 0.00 178.44 176.79 3ise h PHE 64 N 0.15 0.00 -0.03 1.13 3.57 -0.05 -0.33 116.94 121.37 3ise h PHE 64 Ca 0.40 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.90 3ise h PHE 64 Cb 0.70 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.44 3ise h PHE 64 CO -0.37 0.22 0.00 1.28 -2.23 0.00 0.00 178.31 177.21 3ise n LEU 65 N -4.07 0.75 -1.06 0.59 4.77 -0.08 -4.89 117.00 113.00 3ise n LEU 65 Ca -0.02 -0.27 -0.11 0.00 -0.03 0.00 0.00 56.01 55.58 3ise n LEU 65 Cb 0.29 -0.02 -0.02 0.00 -2.33 0.00 0.00 43.42 41.34 3ise n LEU 65 CO 0.35 0.14 -0.12 -0.62 -1.33 0.00 0.00 177.39 175.81 3ise n GLU 66 N -0.37 -0.81 -2.64 3.23 1.02 -0.13 -3.60 120.64 117.34 3ise n GLU 66 Ca 0.19 0.65 -0.22 0.00 -0.02 0.00 0.00 57.16 57.76 3ise n GLU 66 Cb 0.22 -4.69 0.06 0.00 -0.02 0.00 0.00 31.44 27.01 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 -2.66 1.80 -0.43 0.62 0.00 -0.33 -4.97 107.32 101.36 3ise s GLY 67 Ca 0.00 -1.49 -0.10 0.00 0.00 0.00 0.00 44.72 43.13 3ise s GLY 67 CO 0.00 -1.11 0.28 1.08 0.00 0.00 0.00 173.10 173.35 3ise s LEU 68 N -4.88 5.24 0.33 0.66 1.43 -1.26 -4.09 118.68 116.11 3ise s LEU 68 Ca 0.60 -1.49 -0.28 0.00 -1.03 0.00 0.00 54.13 51.93 3ise s LEU 68 Cb -0.09 -2.02 -0.12 0.00 0.03 0.00 0.00 46.19 44.00 3ise s LEU 68 CO 0.40 -0.56 1.32 -2.65 0.23 0.00 0.00 176.35 175.10 3ise n PRO 69 N 4.96 2.18 -3.93 1.29 -0.02 -1.26 -4.96 135.00 133.25 3ise n PRO 69 Ca -0.10 0.77 -0.33 0.00 -2.02 0.00 0.00 63.50 61.81 3ise n PRO 69 Cb 0.43 -2.37 -0.14 0.00 -0.02 0.00 0.00 33.50 31.40 3ise n PRO 69 CO 0.00 0.00 0.00 1.21 1.98 0.00 0.00 175.50 178.69 3ise s ASN 70 N -0.22 4.91 0.00 2.55 3.84 -1.26 -4.89 114.94 119.86 3ise s ASN 70 Ca 0.57 -1.91 0.19 0.00 0.21 0.00 0.00 52.86 51.91 3ise s ASN 70 Cb -0.57 -1.70 0.42 0.00 -0.55 0.00 0.00 41.25 38.86 3ise s ASN 70 CO 0.61 -0.39 1.35 0.18 -2.79 0.00 0.00 177.10 176.05 3ise n LEU 71 N 4.43 3.32 -0.07 3.21 4.32 -1.26 -4.61 117.00 126.34 3ise n LEU 71 Ca -0.02 -1.69 -0.14 0.00 -0.02 0.00 0.00 56.01 54.13 3ise n LEU 71 Cb 0.42 -0.28 -0.12 0.00 -1.62 0.00 0.00 43.42 41.81 3ise n LEU 71 CO 0.26 0.77 0.29 -0.61 -1.22 0.00 0.00 177.39 176.88 3ise h GLN 72 N 3.64 0.00 -6.31 3.23 5.75 -2.02 -3.44 115.11 115.96 3ise h GLN 72 Ca 0.00 0.00 -0.58 0.00 -0.15 0.00 0.00 58.65 57.92 3ise h GLN 72 Cb 0.88 0.00 -0.08 0.00 1.07 0.00 0.00 27.48 29.34 3ise h GLN 72 CO 0.00 0.95 0.73 -0.51 -2.65 0.00 0.00 178.83 177.35 3ise s ASP 73 N -6.25 6.67 -0.32 -0.69 1.01 -1.26 -5.01 116.67 110.82 3ise s ASP 73 Ca -0.19 0.53 -0.12 0.00 0.71 0.00 0.00 52.55 53.48 3ise s ASP 73 Cb -0.02 -2.50 -0.02 0.00 1.01 0.00 0.00 42.92 41.39 3ise s ASP 73 CO 0.65 -1.01 0.22 -0.22 0.21 0.00 0.00 175.17 175.02 3ise s LEU 74 N 3.83 4.37 0.00 1.23 2.96 -1.26 -4.95 118.68 124.85 3ise s LEU 74 Ca 0.42 -0.36 0.00 0.00 -0.22 0.00 0.00 54.13 53.96 3ise s LEU 74 Cb -0.10 -2.11 0.00 0.00 0.50 0.00 0.00 46.19 44.47 3ise s LEU 74 CO 0.23 -0.20 0.00 0.61 -1.32 0.00 0.00 176.35 175.68 3ise n GLY 75 N 5.08 -2.55 3.43 7.98 0.00 -1.26 -4.94 105.19 112.93 3ise n GLY 75 Ca -0.13 -1.22 -0.44 0.00 0.00 0.00 0.00 46.02 44.23 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 0.00 3.12 0.08 1.61 2.47 -1.26 -5.02 119.74 120.74 3ise s LYS 76 Ca 0.00 -0.95 -0.34 0.00 -1.56 0.00 0.00 55.97 53.12 3ise s LYS 76 Cb 0.00 -4.14 -0.13 0.00 -1.46 0.00 0.00 37.83 32.10 3ise s LYS 76 CO 0.00 -1.34 1.71 1.28 0.16 0.00 0.00 175.35 177.16 3ise n LEU 77 N 6.36 3.35 -4.33 5.43 4.32 -1.26 -4.95 117.00 125.92 3ise n LEU 77 Ca -0.07 1.04 -0.47 0.00 -0.02 0.00 0.00 56.01 56.50 3ise n LEU 77 Cb 0.45 -1.43 -0.03 0.00 -1.62 0.00 0.00 43.42 40.79 3ise n LEU 77 CO 0.56 -0.15 0.35 -0.76 -1.22 0.00 0.00 177.39 176.18 3ise s LEU 78 N 2.09 6.49 -0.23 2.23 1.43 -1.26 -5.05 118.68 124.39 3ise s LEU 78 Ca 0.83 -2.35 -0.14 0.00 -1.03 0.00 0.00 54.13 51.45 3ise s LEU 78 Cb -0.65 -2.22 -0.04 0.00 0.03 0.00 0.00 46.19 43.31 3ise s LEU 78 CO 0.42 -0.69 0.30 -0.63 0.23 0.00 0.00 176.35 175.97 3ise s ILE 79 N 0.76 5.26 0.67 -0.59 -1.09 -1.26 -4.66 121.20 120.29 3ise s ILE 79 Ca 0.13 0.48 -0.08 0.00 -2.23 0.00 0.00 60.65 58.95 3ise s ILE 79 Cb -0.17 -3.63 0.03 0.00 -1.58 0.00 0.00 42.46 37.11 3ise s ILE 79 CO -0.05 0.28 0.99 -0.83 -1.23 0.00 0.00 174.94 174.10 3ise s GLY 80 N 1.13 1.64 0.00 6.18 0.00 -1.26 -4.94 107.32 110.06 3ise s GLY 80 Ca 0.14 -0.72 0.04 0.00 0.00 0.00 0.00 44.72 44.18 3ise s GLY 80 CO 0.07 -0.36 0.68 -1.84 0.00 0.00 0.00 173.10 171.65 3ise n GLU 81 N -2.83 -0.05 -4.16 2.90 0.28 -1.26 -4.74 120.64 110.78 3ise n GLU 81 Ca 0.06 -0.85 -0.11 0.00 -0.16 0.00 0.00 57.16 56.10 3ise n GLU 81 Cb 0.59 -1.08 -0.09 0.00 1.43 0.00 0.00 31.44 32.29 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 -0.41 0.12 0.19 -1.84 2.20 -1.26 -5.05 114.94 108.89 3ise s ASN 82 Ca 0.05 -1.30 -0.11 0.00 -0.94 0.00 0.00 52.86 50.56 3ise s ASN 82 Cb 0.03 0.41 0.22 0.00 -2.00 0.00 0.00 41.25 39.91 3ise s ASN 82 CO 0.05 -0.88 1.75 0.74 -2.94 0.00 0.00 177.10 175.82 3ise h THR 83 N 2.57 0.81 -0.59 0.54 2.02 -1.99 0.23 112.91 116.50 3ise h THR 83 Ca -0.34 -0.13 0.01 0.00 0.77 0.00 0.00 66.41 66.71 3ise h THR 83 Cb 1.25 0.39 -0.03 0.00 -1.74 0.00 0.00 68.15 68.02 3ise h THR 83 CO 0.50 0.07 0.38 -0.61 0.37 0.00 0.00 175.52 176.24 3ise h GLN 84 N 0.39 0.76 -0.29 6.66 4.15 -1.99 -1.30 115.11 123.48 3ise h GLN 84 Ca 0.27 -0.05 -0.04 0.00 0.77 0.00 0.00 58.65 59.60 3ise h GLN 84 Cb 0.30 -0.17 -0.01 0.00 0.21 0.00 0.00 27.48 27.81 3ise h GLN 84 CO -0.27 0.50 0.02 0.93 -1.93 0.00 0.00 178.83 178.08 3ise h GLU 85 N 0.78 0.50 -0.47 1.69 5.08 -1.70 -1.36 114.58 119.10 3ise h GLU 85 Ca 0.22 -0.15 0.08 0.00 -1.00 0.00 0.00 59.36 58.51 3ise h GLU 85 Cb -0.08 -0.05 -0.07 0.00 0.50 0.00 0.00 28.75 29.05 3ise h GLU 85 CO -0.05 0.63 0.06 0.52 -1.00 0.00 0.00 179.01 179.17 3ise h MET 86 N 0.30 0.18 -0.46 2.33 2.86 -0.84 0.40 114.93 119.70 3ise h MET 86 Ca 0.08 -0.01 -0.06 0.00 -2.06 0.00 0.00 59.70 57.65 3ise h MET 86 Cb 0.40 -0.04 -0.02 0.00 0.06 0.00 0.00 31.60 32.00 3ise h MET 86 CO 0.01 0.12 0.04 -0.07 1.06 0.00 0.00 176.91 178.07 3ise h LEU 87 N 0.18 0.69 -0.66 1.22 3.38 -1.09 -1.80 115.31 117.22 3ise h LEU 87 Ca 0.23 -0.14 -0.14 0.00 0.09 0.00 0.00 57.88 57.92 3ise h LEU 87 Cb 0.32 -0.18 -0.01 0.00 0.09 0.00 0.00 40.66 40.88 3ise h LEU 87 CO -0.33 0.73 -0.58 -0.61 0.09 0.00 0.00 178.44 177.74 3ise h GLN 88 N 0.69 0.28 -0.30 1.13 5.75 0.10 -2.45 115.11 120.32 3ise h GLN 88 Ca 0.14 -0.19 -0.09 0.00 -0.15 0.00 0.00 58.65 58.37 3ise h GLN 88 Cb 0.37 0.02 -0.01 0.00 1.07 0.00 0.00 27.48 28.93 3ise h GLN 88 CO 0.01 0.78 -0.16 0.00 -2.65 0.00 0.00 178.83 176.81 3ise h ASP 90 N 0.38 0.27 0.13 0.00 5.19 -1.31 -1.37 116.42 119.71 3ise h ASP 90 Ca 0.06 -0.04 -0.24 0.00 -0.62 0.00 0.00 57.03 56.20 3ise h ASP 90 Cb 0.68 -0.07 0.01 0.00 0.18 0.00 0.00 39.33 40.14 3ise h ASP 90 CO 0.05 0.34 -0.93 0.25 -3.12 0.00 0.00 179.24 175.83 3ise h LEU 91 N 0.28 0.73 -0.40 1.55 5.85 -1.05 -1.45 115.31 120.83 3ise h LEU 91 Ca 0.06 -0.56 -0.02 0.00 0.84 0.00 0.00 57.88 58.21 3ise h LEU 91 Cb 0.24 -0.22 -0.02 0.00 0.37 0.00 0.00 40.66 41.03 3ise h LEU 91 CO 0.01 1.35 0.19 0.78 -0.34 0.00 0.00 178.44 180.42 3ise h ASN 92 N 0.34 0.53 -0.65 1.25 2.35 -0.84 -0.43 115.58 118.13 3ise h ASN 92 Ca -0.09 -0.14 -0.05 0.00 -0.55 0.00 0.00 56.30 55.48 3ise h ASN 92 Cb 1.57 -0.14 -0.03 0.00 0.05 0.00 0.00 38.32 39.77 3ise h ASN 92 CO 0.17 0.52 0.22 0.25 -1.65 0.00 0.00 177.43 176.95 3ise h LEU 93 N 0.50 0.94 -0.63 1.61 5.85 -1.19 -1.52 115.31 120.88 3ise h LEU 93 Ca 0.14 -0.16 -0.14 0.00 0.84 0.00 0.00 57.88 58.56 3ise h LEU 93 Cb 0.13 -0.25 -0.02 0.00 0.37 0.00 0.00 40.66 40.90 3ise h LEU 93 CO -0.02 0.87 -0.68 -0.33 -0.34 0.00 0.00 178.44 177.95 3ise h GLU 94 N 0.99 0.00 -0.36 1.25 4.39 -0.92 -1.77 114.58 118.15 3ise h GLU 94 Ca 0.22 0.00 -0.06 0.00 0.34 0.00 0.00 59.36 59.86 3ise h GLU 94 Cb 0.26 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 28.89 3ise h GLU 94 CO -0.01 0.68 -0.03 -0.07 -1.16 0.00 0.00 179.01 178.42 3ise h LEU 95 N 0.00 0.65 -0.92 1.33 3.38 -0.55 -0.89 115.31 118.31 3ise h LEU 95 Ca -0.01 -0.33 -0.05 0.00 0.09 0.00 0.00 57.88 57.59 3ise h LEU 95 Cb 1.21 -0.18 -0.03 0.00 0.09 0.00 0.00 40.66 41.75 3ise h LEU 95 CO 0.09 0.82 0.25 0.50 0.09 0.00 0.00 178.44 180.19 3ise h LYS 96 N 0.46 1.04 0.04 1.13 1.63 -1.12 -2.79 116.57 116.96 3ise h LYS 96 Ca 0.10 -0.19 -0.00 0.00 -0.85 0.00 0.00 60.65 59.70 3ise h LYS 96 Cb 0.51 -0.17 0.00 0.00 -0.60 0.00 0.00 32.23 31.97 3ise h LYS 96 CO 0.02 0.86 -0.02 0.00 -3.45 0.00 0.00 179.45 176.87 3ise h ALA 97 N 1.26 -0.06 -0.84 5.00 0.00 -1.21 -2.66 119.26 120.74 3ise h ALA 97 Ca 0.23 -0.18 0.24 0.00 0.00 0.00 0.00 54.91 55.19 3ise h ALA 97 Cb 0.24 0.02 -0.16 0.00 0.00 0.00 0.00 17.79 17.89 3ise h ALA 97 CO -0.01 -0.35 0.03 2.41 0.00 0.00 0.00 179.25 181.33 3ise n THR 98 N -4.94 -0.35 -0.01 0.00 -1.04 -0.35 -1.22 114.28 106.36 3ise n THR 98 Ca -0.08 1.85 -0.17 0.00 -2.04 0.00 0.00 64.05 63.61 3ise n THR 98 Cb 0.20 -2.72 -0.10 0.00 -1.82 0.00 0.00 70.33 65.90 3ise n THR 98 CO 0.00 0.00 0.00 0.50 -0.64 0.00 0.00 175.07 174.93 3ise h LYS 99 N 0.00 0.46 -0.48 -2.82 3.64 -1.31 -2.44 116.57 113.63 3ise h LYS 99 Ca 0.52 -0.44 -0.00 0.00 -1.27 0.00 0.00 60.65 59.46 3ise h LYS 99 Cb 1.09 0.11 -0.02 0.00 -0.41 0.00 0.00 32.23 32.99 3ise h LYS 99 CO -0.79 1.09 0.29 -0.44 -2.27 0.00 0.00 179.45 177.33 3ise h ASP 100 N 0.00 0.57 -0.84 4.20 3.32 -1.00 -2.44 116.42 120.24 3ise h ASP 100 Ca -0.06 -0.05 0.14 0.00 0.02 0.00 0.00 57.03 57.08 3ise h ASP 100 Cb 1.25 -0.14 -0.09 0.00 0.22 0.00 0.00 39.33 40.57 3ise h ASP 100 CO 0.11 0.46 0.44 -0.07 -1.72 0.00 0.00 179.24 178.46 3ise h LEU 101 N 0.64 0.54 -0.95 1.55 4.07 -1.15 -1.79 115.31 118.21 3ise h LEU 101 Ca 0.17 0.09 -0.09 0.00 0.08 0.00 0.00 57.88 58.12 3ise h LEU 101 Cb -0.01 0.00 -0.01 0.00 1.08 0.00 0.00 40.66 41.71 3ise h LEU 101 CO -0.03 0.24 -0.26 0.03 -1.08 0.00 0.00 178.44 177.34 3ise h ARG 102 N 0.64 0.46 -0.24 1.13 3.08 -0.97 -0.82 114.38 117.66 3ise h ARG 102 Ca 0.45 -0.17 -0.11 0.00 0.07 0.00 0.00 59.98 60.22 3ise h ARG 102 Cb 0.62 -0.03 -0.00 0.00 0.08 0.00 0.00 29.97 30.64 3ise h ARG 102 CO -0.35 0.68 -0.28 0.93 -1.07 0.00 0.00 179.97 179.88 3ise h GLU 103 N 0.41 0.62 -0.78 0.04 5.08 -1.10 -2.04 114.58 116.82 3ise h GLU 103 Ca 0.06 -0.34 0.04 0.00 -1.00 0.00 0.00 59.36 58.11 3ise h GLU 103 Cb 0.67 0.02 -0.05 0.00 0.50 0.00 0.00 28.75 29.89 3ise h GLU 103 CO 0.05 0.95 0.49 0.00 -1.00 0.00 0.00 179.01 179.50 3ise h ALA 104 N 0.66 1.03 -0.08 3.43 0.00 -1.21 -0.99 119.26 122.10 3ise h ALA 104 Ca 0.03 -0.02 -0.00 0.00 0.00 0.00 0.00 54.91 54.92 3ise h ALA 104 Cb 0.86 -0.25 -0.00 0.00 0.00 0.00 0.00 17.79 18.39 3ise h ALA 104 CO 0.07 0.28 0.05 0.82 0.00 0.00 0.00 179.25 180.47 3ise h ILE 105 N 0.94 1.06 -0.22 0.00 2.04 -1.01 0.39 117.51 120.72 3ise h ILE 105 Ca 0.32 -0.17 0.06 0.00 1.00 0.00 0.00 64.86 66.07 3ise h ILE 105 Cb 0.04 1.03 -0.07 0.00 -0.74 0.00 0.00 36.82 37.09 3ise h ILE 105 CO -0.12 0.05 -0.29 0.58 0.00 0.00 0.00 178.15 178.37 3ise h VAL 106 N 0.06 0.32 -0.93 1.67 2.07 -1.10 -1.75 116.25 116.59 3ise h VAL 106 Ca 0.03 0.00 0.02 0.00 0.82 0.00 0.00 66.70 67.56 3ise h VAL 106 Cb 0.05 0.32 -0.05 0.00 -1.52 0.00 0.00 31.29 30.09 3ise h VAL 106 CO -0.01 0.00 0.61 -0.74 0.02 0.00 0.00 177.57 177.46 3ise h HIS 107 N -0.31 1.16 -0.84 1.57 -0.00 -0.74 -1.96 115.15 114.04 3ise h HIS 107 Ca 0.12 0.03 0.03 0.00 -0.00 0.00 0.00 60.37 60.55 3ise h HIS 107 Cb 0.51 -0.39 -0.05 0.00 -0.00 0.00 0.00 27.41 27.48 3ise h HIS 107 CO -0.42 0.71 0.55 0.00 -0.00 0.00 0.00 177.93 178.77 3ise h GLU 109 N 1.05 0.68 -0.04 0.00 4.57 -0.62 0.13 114.58 120.35 3ise h GLU 109 Ca 0.33 -0.30 -0.01 0.00 -1.18 0.00 0.00 59.36 58.20 3ise h GLU 109 Cb 0.01 -0.02 -0.00 0.00 -0.16 0.00 0.00 28.75 28.58 3ise h GLU 109 CO -0.09 0.89 -0.01 0.37 -1.18 0.00 0.00 179.01 178.99 3ise h GLN 110 N 0.58 0.08 -0.13 1.92 4.15 -0.95 -2.97 115.11 117.80 3ise h GLN 110 Ca 0.07 -0.03 0.00 0.00 0.77 0.00 0.00 58.65 59.46 3ise h GLN 110 Cb 0.79 -0.00 0.00 0.00 0.21 0.00 0.00 27.48 28.47 3ise h GLN 110 CO 0.06 0.43 0.00 1.33 -1.93 0.00 0.00 178.83 178.72 3ise n VAL 111 N -4.85 0.16 -2.02 2.39 0.24 -0.77 -4.93 118.33 108.56 3ise n VAL 111 Ca -0.07 -0.23 -0.11 0.00 -2.04 0.00 0.00 64.34 61.89 3ise n VAL 111 Cb 0.22 0.13 -0.01 0.00 -1.47 0.00 0.00 33.84 32.70 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 -0.05 -0.41 -2.46 6.34 8.25 -0.43 -4.95 115.22 121.51 3ise n HIS 112 Ca 0.14 0.00 -0.43 0.00 -0.26 0.00 0.00 57.72 57.17 3ise n HIS 112 Cb 0.22 -2.46 0.01 0.00 1.12 0.00 0.00 29.99 28.88 3ise n HIS 112 CO 0.00 0.00 0.00 -3.47 0.64 0.00 0.00 176.34 173.51 3ise n ASP 113 N -0.03 5.29 0.11 0.41 2.03 0.31 -4.81 116.55 119.87 3ise n ASP 113 Ca -0.13 -3.15 0.03 0.00 0.52 0.00 0.00 54.79 52.07 3ise n ASP 113 Cb 0.55 -1.45 0.42 0.00 -0.72 0.00 0.00 41.12 39.92 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 5.76 0.28 -0.22 -0.67 0.05 -1.93 -1.84 116.97 118.40 3ise h TYR 114 Ca 0.36 -0.02 -0.13 0.00 0.05 0.00 0.00 58.73 58.99 3ise h TYR 114 Cb 0.64 -0.08 -0.00 0.00 1.01 0.00 0.00 36.73 38.29 3ise h TYR 114 CO 1.21 0.33 -0.37 0.28 -1.05 0.00 0.00 178.16 178.55 3ise h VAL 115 N 0.27 1.32 -0.57 -2.88 2.07 -1.97 -1.65 116.25 112.84 3ise h VAL 115 Ca 0.06 -1.59 -0.01 0.00 0.82 0.00 0.00 66.70 65.98 3ise h VAL 115 Cb 0.25 1.81 -0.03 0.00 -1.52 0.00 0.00 31.29 31.80 3ise h VAL 115 CO 0.01 0.49 0.30 0.28 0.02 0.00 0.00 177.57 178.68 3ise h SER 116 N 0.32 0.71 -0.08 0.57 0.02 -1.92 -1.73 113.55 111.44 3ise h SER 116 Ca 0.01 -0.05 -0.03 0.00 -0.84 0.00 0.00 61.79 60.88 3ise h SER 116 Cb 0.96 -0.18 -0.01 0.00 0.14 0.00 0.00 62.40 63.31 3ise h SER 116 CO 0.08 0.58 -0.02 -0.09 -1.14 0.00 0.00 176.83 176.24 3ise h ARG 117 N 0.80 0.27 0.02 3.45 2.43 -1.11 -1.07 114.38 119.17 3ise h ARG 117 Ca 0.20 -0.04 -0.24 0.00 -0.81 0.00 0.00 59.98 59.09 3ise h ARG 117 Cb 0.04 -0.05 0.01 0.00 -0.42 0.00 0.00 29.97 29.55 3ise h ARG 117 CO -0.03 0.32 -1.00 0.22 -1.51 0.00 0.00 179.97 177.96 3ise h ASP 118 N 0.27 0.64 -0.08 -3.80 3.58 -0.55 -1.03 116.42 115.44 3ise h ASP 118 Ca 0.06 -0.52 -0.05 0.00 0.42 0.00 0.00 57.03 56.94 3ise h ASP 118 Cb 0.23 -0.20 -0.00 0.00 1.72 0.00 0.00 39.33 41.08 3ise h ASP 118 CO 0.01 1.33 -0.13 0.25 -2.88 0.00 0.00 179.24 177.82 3ise h LEU 119 N 0.26 0.25 -1.16 2.28 6.46 -1.00 -1.33 115.31 121.07 3ise h LEU 119 Ca -0.10 -0.54 -0.02 0.00 -0.12 0.00 0.00 57.88 57.10 3ise h LEU 119 Cb 1.65 -0.07 -0.03 0.00 -0.73 0.00 0.00 40.66 41.48 3ise h LEU 119 CO 0.18 0.74 0.33 -0.07 -0.62 0.00 0.00 178.44 179.00 3ise h LEU 120 N -0.22 0.82 -0.89 2.25 3.38 -1.24 -1.93 115.31 117.48 3ise h LEU 120 Ca 0.01 -0.07 -0.04 0.00 0.09 0.00 0.00 57.88 57.87 3ise h LEU 120 Cb 0.69 -0.21 -0.04 0.00 0.09 0.00 0.00 40.66 41.19 3ise h LEU 120 CO 0.03 0.68 0.34 0.50 0.09 0.00 0.00 178.44 180.08 3ise h LYS 121 N 0.92 1.15 -0.52 1.13 1.63 -1.01 -0.50 116.57 119.37 3ise h LYS 121 Ca 0.23 -0.19 -0.09 0.00 -0.85 0.00 0.00 60.65 59.76 3ise h LYS 121 Cb 0.06 -0.20 -0.02 0.00 -0.60 0.00 0.00 32.23 31.47 3ise h LYS 121 CO -0.03 0.91 -0.02 -0.44 -3.45 0.00 0.00 179.45 176.41 3ise h ASP 122 N 1.13 0.87 -0.49 4.20 3.32 -0.77 -2.28 116.42 122.41 3ise h ASP 122 Ca 0.27 -0.24 -0.05 0.00 0.02 0.00 0.00 57.03 57.03 3ise h ASP 122 Cb 0.17 -0.23 -0.02 0.00 0.22 0.00 0.00 39.33 39.46 3ise h ASP 122 CO -0.03 0.95 0.10 0.40 -1.72 0.00 0.00 179.24 178.94 3ise h ILE 123 N 0.82 1.24 -0.12 0.35 2.04 -1.04 -2.85 117.51 117.95 3ise h ILE 123 Ca 0.15 -0.89 0.02 0.00 1.00 0.00 0.00 64.86 65.14 3ise h ILE 123 Cb 0.52 0.87 -0.02 0.00 -0.74 0.00 0.00 36.82 37.46 3ise h ILE 123 CO 0.03 0.32 0.01 0.25 0.00 0.00 0.00 178.15 178.76 3ise h LEU 124 N 0.68 -0.01 -1.39 1.44 5.85 -0.96 0.53 115.31 121.45 3ise h LEU 124 Ca 0.15 0.02 -0.02 0.00 0.84 0.00 0.00 57.88 58.87 3ise h LEU 124 Cb 0.37 0.03 -0.02 0.00 0.37 0.00 0.00 40.66 41.41 3ise h LEU 124 CO 0.01 0.01 0.13 -0.08 -0.34 0.00 0.00 178.44 178.17 3ise h GLU 125 N 0.06 0.54 -0.27 1.25 4.81 -1.43 0.81 114.58 120.36 3ise h GLU 125 Ca 0.06 -0.08 -0.09 0.00 -0.13 0.00 0.00 59.36 59.12 3ise h GLU 125 Cb 0.05 -0.10 -0.01 0.00 0.63 0.00 0.00 28.75 29.33 3ise h GLU 125 CO -0.08 0.47 -0.18 1.03 -0.73 0.00 0.00 179.01 179.52 3ise h SER 126 N 0.54 0.63 0.37 1.04 0.87 -1.06 -2.33 113.55 113.61 3ise h SER 126 Ca 0.13 -0.44 -0.04 0.00 -1.23 0.00 0.00 61.79 60.22 3ise h SER 126 Cb 0.15 -0.18 -0.01 0.00 -0.44 0.00 0.00 62.40 61.93 3ise h SER 126 CO -0.01 0.93 -0.17 -0.33 -0.53 0.00 0.00 176.83 176.72 3ise h GLU 127 N 0.33 0.00 -0.01 2.24 4.39 0.15 -2.39 114.58 119.29 3ise h GLU 127 Ca 0.05 0.00 -0.21 0.00 0.34 0.00 0.00 59.36 59.54 3ise h GLU 127 Cb 0.72 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 29.37 3ise h GLU 127 CO 0.05 0.17 -0.90 0.93 -1.16 0.00 0.00 179.01 178.10 3ise h GLU 128 N 0.00 0.35 -0.81 2.33 5.08 -0.84 -2.40 114.58 118.30 3ise h GLU 128 Ca -0.00 -0.36 0.06 0.00 -1.00 0.00 0.00 59.36 58.06 3ise h GLU 128 Cb 0.41 0.10 -0.06 0.00 0.50 0.00 0.00 28.75 29.70 3ise h GLU 128 CO 0.02 1.05 0.49 0.93 -1.00 0.00 0.00 179.01 180.50 3ise h GLU 129 N 0.20 0.86 -0.61 2.33 5.08 -0.93 -1.32 114.58 120.18 3ise h GLU 129 Ca -0.06 -0.05 -0.09 0.00 -1.00 0.00 0.00 59.36 58.16 3ise h GLU 129 Cb 1.53 -0.19 -0.02 0.00 0.50 0.00 0.00 28.75 30.56 3ise h GLU 129 CO 0.15 0.57 0.03 1.25 -1.00 0.00 0.00 179.01 180.01 3ise h HIS 130 N 0.89 1.14 0.30 4.33 2.76 -1.28 -1.17 115.15 122.11 3ise h HIS 130 Ca 0.36 -0.18 -0.01 0.00 -2.20 0.00 0.00 60.37 58.34 3ise h HIS 130 Cb 0.18 -0.30 -0.01 0.00 1.55 0.00 0.00 27.41 28.83 3ise h HIS 130 CO -0.05 0.99 -0.22 0.82 -1.30 0.00 0.00 177.93 178.18 3ise h ILE 131 N 0.95 0.53 -0.92 6.26 2.04 -1.15 0.58 117.51 125.81 3ise h ILE 131 Ca 0.18 0.00 0.18 0.00 1.00 0.00 0.00 64.86 66.22 3ise h ILE 131 Cb 0.52 0.53 -0.17 0.00 -0.74 0.00 0.00 36.82 36.95 3ise h ILE 131 CO 0.02 0.00 -0.25 -0.78 0.00 0.00 0.00 178.15 177.14 3ise h ASP 132 N -0.52 -0.93 0.16 1.72 3.58 -1.07 0.81 116.42 120.17 3ise h ASP 132 Ca -0.02 0.28 -0.01 0.00 0.42 0.00 0.00 57.03 57.70 3ise h ASP 132 Cb 0.45 0.59 0.00 0.00 1.72 0.00 0.00 39.33 42.10 3ise h ASP 132 CO -0.00 -0.30 -0.08 0.22 -2.88 0.00 0.00 179.24 176.20 3ise h TYR 133 N -0.01 -0.20 0.45 0.28 3.20 0.12 -1.51 116.97 119.30 3ise h TYR 133 Ca 0.43 -0.00 -0.01 0.00 3.14 0.00 0.00 58.73 62.28 3ise h TYR 133 Cb 0.66 0.07 -0.01 0.00 1.54 0.00 0.00 36.73 38.99 3ise h TYR 133 CO -0.73 -0.08 -0.32 -0.07 -1.64 0.00 0.00 178.16 175.32 3ise h LEU 134 N -0.27 -0.82 -0.43 2.82 -0.00 -0.19 0.34 115.31 116.76 3ise h LEU 134 Ca -0.02 0.06 0.09 0.00 -0.00 0.00 0.00 57.88 58.00 3ise h LEU 134 Cb 0.21 0.25 -0.08 0.00 -0.00 0.00 0.00 40.66 41.04 3ise h LEU 134 CO 0.04 -0.48 -0.13 -0.33 -0.00 0.00 0.00 178.44 177.53 3ise h GLU 135 N -0.75 -0.03 -0.35 1.13 5.08 -0.88 0.64 114.58 119.41 3ise h GLU 135 Ca -0.05 0.00 0.07 0.00 -1.00 0.00 0.00 59.36 58.39 3ise h GLU 135 Cb 0.63 0.01 -0.07 0.00 0.50 0.00 0.00 28.75 29.82 3ise h GLU 135 CO 0.02 -0.02 -0.11 1.15 -1.00 0.00 0.00 179.01 179.04 3ise h THR 136 N -0.04 0.60 -0.21 1.13 2.02 -0.92 0.27 112.91 115.76 3ise h THR 136 Ca 0.21 0.00 0.06 0.00 0.77 0.00 0.00 66.41 67.44 3ise h THR 136 Cb 0.35 0.60 -0.06 0.00 -1.74 0.00 0.00 68.15 67.30 3ise h THR 136 CO -0.46 0.00 -0.20 1.56 0.37 0.00 0.00 175.52 176.79 3ise h GLN 137 N -0.04 -0.21 -0.53 6.66 1.08 0.15 0.13 115.11 122.36 3ise h GLN 137 Ca 0.17 0.01 0.06 0.00 -1.45 0.00 0.00 58.65 57.44 3ise h GLN 137 Cb 0.30 0.05 -0.05 0.00 -0.05 0.00 0.00 27.48 27.72 3ise h GLN 137 CO -0.38 -0.14 0.25 -0.07 -0.95 0.00 0.00 178.83 177.54 3ise h LEU 138 N -0.22 0.33 -0.77 1.46 4.07 -0.55 -0.96 115.31 118.67 3ise h LEU 138 Ca 0.13 0.04 -0.01 0.00 0.08 0.00 0.00 57.88 58.12 3ise h LEU 138 Cb 0.41 -0.02 -0.04 0.00 1.08 0.00 0.00 40.66 42.10 3ise h LEU 138 CO -0.34 0.22 0.44 1.23 -1.08 0.00 0.00 178.44 178.91 3ise h GLY 139 N 0.48 1.14 1.52 0.83 0.00 -0.43 -2.05 103.07 104.56 3ise h GLY 139 Ca 0.24 -0.50 0.05 0.00 0.00 0.00 0.00 47.33 47.13 3ise h GLY 139 CO -0.19 0.48 0.20 1.41 0.00 0.00 0.00 176.54 178.44 3ise h LEU 140 N 1.06 0.14 -0.81 3.11 3.38 0.00 -1.35 115.31 120.85 3ise h LEU 140 Ca 0.27 -0.00 -0.10 0.00 0.09 0.00 0.00 57.88 58.14 3ise h LEU 140 Cb 0.01 -0.03 -0.02 0.00 0.09 0.00 0.00 40.66 40.71 3ise h LEU 140 CO -0.05 0.09 -0.20 0.40 0.09 0.00 0.00 178.44 178.78 3ise h ILE 141 N 0.16 1.26 -0.12 1.22 2.04 -0.46 -2.80 117.51 118.82 3ise h ILE 141 Ca 0.13 -1.26 -0.01 0.00 1.00 0.00 0.00 64.86 64.72 3ise h ILE 141 Cb 0.32 1.21 -0.00 0.00 -0.74 0.00 0.00 36.82 37.61 3ise h ILE 141 CO -0.02 0.42 0.02 1.56 0.00 0.00 0.00 178.15 180.13 3ise h GLN 142 N 0.60 0.19 0.00 2.37 1.08 -1.25 -2.28 115.11 115.81 3ise h GLN 142 Ca 0.09 -0.05 -0.08 0.00 -1.45 0.00 0.00 58.65 57.16 3ise h GLN 142 Cb 0.67 -0.02 -0.01 0.00 -0.05 0.00 0.00 27.48 28.06 3ise h GLN 142 CO 0.05 0.38 -0.40 0.87 -0.95 0.00 0.00 178.83 178.78 3ise h LYS 143 N -0.03 0.00 0.00 1.46 1.57 -1.18 -3.32 116.57 115.06 3ise h LYS 143 Ca 0.04 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.82 3ise h LYS 143 Cb 0.28 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.59 3ise h LYS 143 CO 0.00 0.40 0.00 1.33 -0.57 0.00 0.00 179.45 180.62 3ise n VAL 144 N -3.97 0.00 0.00 0.50 0.24 -1.07 -5.10 118.33 108.94 3ise n VAL 144 Ca -0.02 -0.29 0.00 0.00 -2.04 0.00 0.00 64.34 62.00 3ise n VAL 144 Cb 0.44 1.11 0.00 0.00 -1.47 0.00 0.00 33.84 33.93 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 0.42 0.98 0.38 7.63 0.00 -0.86 -4.44 105.19 109.30 3ise n GLY 145 Ca 0.00 -1.61 -0.15 0.00 0.00 0.00 0.00 46.02 44.26 3ise n GLY 145 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 173.32 171.32 3ise h LEU 146 N 0.00 -1.05 -0.31 0.99 5.85 -1.88 -1.80 115.31 117.10 3ise h LEU 146 Ca 0.00 0.11 0.03 0.00 0.84 0.00 0.00 57.88 58.86 3ise h LEU 146 Cb 0.00 0.38 -0.03 0.00 0.37 0.00 0.00 40.66 41.38 3ise h LEU 146 CO 0.00 -0.47 0.12 -0.33 -0.34 0.00 0.00 178.44 177.41 3ise h GLU 147 N -0.66 0.25 -0.17 1.25 5.08 -1.93 -0.48 114.58 117.93 3ise h GLU 147 Ca 0.01 -0.02 0.05 0.00 -1.00 0.00 0.00 59.36 58.40 3ise h GLU 147 Cb 0.65 -0.06 -0.06 0.00 0.50 0.00 0.00 28.75 29.78 3ise h GLU 147 CO -0.16 0.17 -0.27 -0.91 -1.00 0.00 0.00 179.01 176.83 3ise h ASN 148 N 0.26 -0.86 -0.42 1.42 2.35 -1.77 0.83 115.58 117.39 3ise h ASN 148 Ca 0.14 0.14 0.08 0.00 -0.55 0.00 0.00 56.30 56.10 3ise h ASN 148 Cb 0.10 0.38 -0.07 0.00 0.05 0.00 0.00 38.32 38.78 3ise h ASN 148 CO -0.13 -0.32 0.02 0.22 -1.65 0.00 0.00 177.43 175.57 3ise h TYR 149 N -0.33 0.01 -0.25 1.19 3.20 -0.37 -0.10 116.97 120.32 3ise h TYR 149 Ca 0.11 0.03 -0.01 0.00 3.14 0.00 0.00 58.73 62.00 3ise h TYR 149 Cb 0.50 0.06 -0.01 0.00 1.54 0.00 0.00 36.73 38.82 3ise h TYR 149 CO -0.39 -0.07 0.13 -0.07 -1.64 0.00 0.00 178.16 176.13 3ise h LEU 150 N 0.13 0.31 -0.51 2.82 3.38 -0.99 -2.91 115.31 117.55 3ise h LEU 150 Ca 0.21 -0.09 0.09 0.00 0.09 0.00 0.00 57.88 58.17 3ise h LEU 150 Cb 0.29 -0.08 -0.10 0.00 0.09 0.00 0.00 40.66 40.86 3ise h LEU 150 CO -0.33 0.31 -0.39 -0.61 0.09 0.00 0.00 178.44 177.51 3ise h GLN 151 N 0.29 -0.23 0.00 1.13 4.15 -0.02 0.20 115.11 120.62 3ise h GLN 151 Ca 0.09 0.02 0.00 0.00 0.77 0.00 0.00 58.65 59.52 3ise h GLN 151 Cb 0.07 0.05 0.00 0.00 0.21 0.00 0.00 27.48 27.81 3ise h GLN 151 CO -0.01 -0.15 0.07 0.43 -1.93 0.00 0.00 178.83 177.24 3ise n SER 152 N -5.42 0.00 0.00 -0.69 7.64 -0.13 -1.65 113.62 113.38 3ise n SER 152 Ca 0.02 0.26 0.00 0.00 1.01 0.00 0.00 58.87 60.15 3ise n SER 152 Cb 0.35 -0.26 0.00 0.00 -1.01 0.00 0.00 64.21 63.29 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 -1.22 0.00 -0.12 1.43 8.25 -0.00 -4.70 115.22 118.86 3ise n HIS 153 Ca 0.00 -0.09 -0.05 0.00 -0.26 0.00 0.00 57.72 57.32 3ise n HIS 153 Cb 0.07 -0.01 0.03 0.00 1.12 0.00 0.00 29.99 31.20 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 0.26 -5.97 -0.41 2.86 -0.66 -1.14 114.93 109.87 3ise h MET 154 Ca 0.00 -0.02 -0.68 0.00 -2.06 0.00 0.00 59.70 56.95 3ise h MET 154 Cb 0.23 -0.06 -0.23 0.00 0.06 0.00 0.00 31.60 31.60 3ise h MET 154 CO 0.00 0.17 -0.75 -1.01 1.06 0.00 0.00 176.91 176.38 3ise s HIS 155 N -6.15 2.79 -0.52 -0.22 3.76 -1.26 -2.38 115.29 111.30 3ise s HIS 155 Ca -0.13 -0.26 0.00 0.00 -0.15 0.00 0.00 55.06 54.52 3ise s HIS 155 Cb 0.13 -1.72 0.00 0.00 1.11 0.00 0.00 32.58 32.10 3ise s HIS 155 CO 0.72 0.10 0.13 0.39 -0.85 0.00 0.00 174.74 175.22