#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ise s ASP 4 N 0.00 6.80 0.29 1.61 2.15 -1.26 -4.92 116.67 121.33 3ise s ASP 4 Ca 0.00 2.35 0.01 0.00 0.43 0.00 0.00 52.55 55.34 3ise s ASP 4 Cb 0.00 -2.58 0.45 0.00 -0.30 0.00 0.00 42.92 40.48 3ise s ASP 4 CO 0.00 -0.68 1.80 0.50 -0.17 0.00 0.00 175.17 176.62 3ise h LYS 5 N 6.90 0.66 0.00 4.34 3.64 -2.00 -1.90 116.57 128.21 3ise h LYS 5 Ca -0.42 -0.17 -0.11 0.00 -1.27 0.00 0.00 60.65 58.69 3ise h LYS 5 Cb 1.21 -0.08 -0.02 0.00 -0.41 0.00 0.00 32.23 32.93 3ise h LYS 5 CO 0.87 0.69 -0.51 0.87 -2.27 0.00 0.00 179.45 179.10 3ise h LYS 6 N 0.62 0.00 -0.05 1.90 1.57 -2.00 -2.84 116.57 115.77 3ise h LYS 6 Ca 0.13 0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 58.90 3ise h LYS 6 Cb 0.41 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.72 3ise h LYS 6 CO 0.02 0.51 0.00 0.28 -0.57 0.00 0.00 179.45 179.69 3ise h VAL 7 N 0.00 1.24 -0.97 0.50 2.07 -1.76 -2.45 116.25 114.87 3ise h VAL 7 Ca -0.01 -0.73 0.18 0.00 0.82 0.00 0.00 66.70 66.96 3ise h VAL 7 Cb 1.10 1.64 -0.09 0.00 -1.52 0.00 0.00 31.29 32.42 3ise h VAL 7 CO 0.07 0.20 0.61 0.40 0.02 0.00 0.00 177.57 178.87 3ise h ILE 8 N -0.20 0.74 0.31 4.57 2.04 -1.44 0.12 117.51 123.65 3ise h ILE 8 Ca 0.01 -0.24 -0.01 0.00 1.00 0.00 0.00 64.86 65.61 3ise h ILE 8 Cb 0.32 -0.03 0.00 0.00 -0.74 0.00 0.00 36.82 36.37 3ise h ILE 8 CO 0.00 0.13 -0.15 1.56 0.00 0.00 0.00 178.15 179.69 3ise h GLN 9 N 0.71 -0.40 -0.28 2.37 4.20 -1.42 -0.68 115.11 119.62 3ise h GLN 9 Ca 0.53 0.03 0.05 0.00 0.06 0.00 0.00 58.65 59.32 3ise h GLN 9 Cb 0.89 0.09 -0.05 0.00 0.30 0.00 0.00 27.48 28.71 3ise h GLN 9 CO -0.30 -0.26 -0.05 0.45 -0.67 0.00 0.00 178.83 178.00 3ise h HIS 10 N -0.41 -0.11 -0.37 2.96 3.86 -0.77 0.11 115.15 120.42 3ise h HIS 10 Ca -0.04 0.02 0.03 0.00 -1.16 0.00 0.00 60.37 59.22 3ise h HIS 10 Cb 0.32 0.09 -0.03 0.00 1.06 0.00 0.00 27.41 28.84 3ise h HIS 10 CO -0.06 -0.10 0.17 -0.07 0.86 0.00 0.00 177.93 178.73 3ise h LEU 11 N 0.02 0.23 -2.33 2.43 3.38 -0.79 0.19 115.31 118.45 3ise h LEU 11 Ca 0.13 0.02 -0.01 0.00 0.09 0.00 0.00 57.88 58.12 3ise h LEU 11 Cb 0.19 -0.02 -0.00 0.00 0.09 0.00 0.00 40.66 40.93 3ise h LEU 11 CO -0.27 0.17 -0.04 0.78 0.09 0.00 0.00 178.44 179.18 3ise h ASN 12 N 0.35 0.00 0.11 -0.43 2.35 -0.46 0.38 115.58 117.87 3ise h ASN 12 Ca 0.16 0.00 -0.01 0.00 -0.55 0.00 0.00 56.30 55.90 3ise h ASN 12 Cb 0.09 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.46 3ise h ASN 12 CO -0.13 0.04 -0.05 0.50 -1.65 0.00 0.00 177.43 176.14 3ise h LYS 13 N 0.00 -0.14 -0.48 0.81 3.64 0.19 -0.68 116.57 119.91 3ise h LYS 13 Ca -0.00 0.01 0.08 0.00 -1.27 0.00 0.00 60.65 59.47 3ise h LYS 13 Cb 0.17 0.03 -0.10 0.00 -0.41 0.00 0.00 32.23 31.92 3ise h LYS 13 CO 0.01 0.27 -0.39 0.82 -2.27 0.00 0.00 179.45 177.88 3ise h ILE 14 N -0.95 0.14 -0.89 2.00 1.08 -0.80 0.30 117.51 118.39 3ise h ILE 14 Ca -0.01 0.00 0.24 0.00 -0.39 0.00 0.00 64.86 64.69 3ise h ILE 14 Cb 0.47 0.14 -0.16 0.00 -3.07 0.00 0.00 36.82 34.20 3ise h ILE 14 CO 0.02 0.00 0.09 0.25 -0.69 0.00 0.00 178.15 177.83 3ise h LEU 15 N -0.26 -0.29 -1.20 1.44 5.85 -0.28 0.55 115.31 121.13 3ise h LEU 15 Ca 0.17 0.23 0.04 0.00 0.84 0.00 0.00 57.88 59.16 3ise h LEU 15 Cb 0.57 0.38 -0.05 0.00 0.37 0.00 0.00 40.66 41.93 3ise h LEU 15 CO -0.61 -0.25 0.55 1.23 -0.34 0.00 0.00 178.44 179.02 3ise h GLY 16 N 0.09 1.20 1.17 3.75 0.00 0.12 -1.79 103.07 107.61 3ise h GLY 16 Ca 0.54 -0.40 -0.12 0.00 0.00 0.00 0.00 47.33 47.34 3ise h GLY 16 CO -0.77 0.34 -0.18 3.43 0.00 0.00 0.00 176.54 179.35 3ise h ASN 17 N 1.02 0.97 -0.31 0.19 2.35 0.11 -2.93 115.58 116.99 3ise h ASN 17 Ca 0.34 -0.35 -0.12 0.00 -0.55 0.00 0.00 56.30 55.62 3ise h ASN 17 Cb 0.07 -0.27 -0.01 0.00 0.05 0.00 0.00 38.32 38.16 3ise h ASN 17 CO -0.11 1.13 -0.24 -0.33 -1.65 0.00 0.00 177.43 176.23 3ise h GLU 18 N 0.83 0.80 -0.10 0.81 4.39 -0.80 -0.87 114.58 119.65 3ise h GLU 18 Ca 0.12 -0.33 -0.01 0.00 0.34 0.00 0.00 59.36 59.47 3ise h GLU 18 Cb 0.74 -0.03 -0.01 0.00 -0.10 0.00 0.00 28.75 29.36 3ise h GLU 18 CO 0.06 0.96 -0.00 -0.07 -1.16 0.00 0.00 179.01 178.80 3ise h LEU 19 N 0.69 0.12 0.09 1.33 3.38 -1.25 0.97 115.31 120.64 3ise h LEU 19 Ca 0.09 -0.01 -0.00 0.00 0.09 0.00 0.00 57.88 58.05 3ise h LEU 19 Cb 0.77 -0.03 0.00 0.00 0.09 0.00 0.00 40.66 41.49 3ise h LEU 19 CO 0.06 0.16 -0.04 0.40 0.09 0.00 0.00 178.44 179.11 3ise h ILE 20 N 0.14 1.07 -0.81 1.22 2.04 -1.26 -3.18 117.51 116.73 3ise h ILE 20 Ca 0.04 -1.39 0.12 0.00 1.00 0.00 0.00 64.86 64.62 3ise h ILE 20 Cb 0.10 1.86 -0.08 0.00 -0.74 0.00 0.00 36.82 37.96 3ise h ILE 20 CO 0.00 0.30 0.43 0.00 0.00 0.00 0.00 178.15 178.88 3ise h ALA 21 N -0.17 1.18 -0.29 1.87 0.00 -0.73 0.20 119.26 121.32 3ise h ALA 21 Ca -0.01 0.06 0.06 0.00 0.00 0.00 0.00 54.91 55.02 3ise h ALA 21 Cb 0.58 -0.06 -0.06 0.00 0.00 0.00 0.00 17.79 18.26 3ise h ALA 21 CO 0.02 -0.02 -0.10 0.82 0.00 0.00 0.00 179.25 179.96 3ise h ILE 22 N 0.67 0.64 -0.14 0.00 2.04 -0.89 0.27 117.51 120.10 3ise h ILE 22 Ca 0.42 0.00 -0.11 0.00 1.00 0.00 0.00 64.86 66.17 3ise h ILE 22 Cb 0.51 0.64 0.00 0.00 -0.74 0.00 0.00 36.82 37.23 3ise h ILE 22 CO -0.31 0.00 -0.33 0.78 0.00 0.00 0.00 178.15 178.29 3ise h ASN 23 N -0.05 0.54 0.26 1.72 4.21 -1.41 -2.27 115.58 118.58 3ise h ASN 23 Ca 0.14 -0.57 0.00 0.00 1.21 0.00 0.00 56.30 57.09 3ise h ASN 23 Cb 0.27 -0.15 -0.02 0.00 -1.12 0.00 0.00 38.32 37.29 3ise h ASN 23 CO -0.32 1.01 -0.25 -0.61 -1.29 0.00 0.00 177.43 175.96 3ise h GLN 24 N 0.09 -0.52 -0.84 0.81 4.15 -0.20 -1.95 115.11 116.65 3ise h GLN 24 Ca 0.00 0.04 -0.02 0.00 0.77 0.00 0.00 58.65 59.43 3ise h GLN 24 Cb 0.93 0.12 -0.04 0.00 0.21 0.00 0.00 27.48 28.70 3ise h GLN 24 CO 0.07 -0.35 0.43 1.88 -1.93 0.00 0.00 178.83 178.93 3ise h TYR 25 N -0.54 1.18 -0.20 3.99 0.05 -0.54 -1.70 116.97 119.20 3ise h TYR 25 Ca -0.01 -0.04 -0.02 0.00 0.05 0.00 0.00 58.73 58.71 3ise h TYR 25 Cb 0.50 -0.37 -0.01 0.00 1.01 0.00 0.00 36.73 37.86 3ise h TYR 25 CO -0.16 0.83 0.06 0.35 -1.05 0.00 0.00 178.16 178.19 3ise h PHE 26 N 1.18 0.32 -0.36 4.88 3.04 -1.27 0.30 116.94 125.02 3ise h PHE 26 Ca 0.29 -0.03 -0.02 0.00 3.98 0.00 0.00 57.97 62.19 3ise h PHE 26 Cb 0.08 -0.09 -0.02 0.00 2.56 0.00 0.00 35.95 38.48 3ise h PHE 26 CO 0.01 0.40 0.17 1.25 -2.02 0.00 0.00 178.31 178.12 3ise h LEU 27 N 0.15 0.48 -0.14 0.59 5.85 -1.19 -0.30 115.31 120.75 3ise h LEU 27 Ca 0.06 -0.14 0.05 0.00 0.84 0.00 0.00 57.88 58.69 3ise h LEU 27 Cb 0.23 -0.12 -0.06 0.00 0.37 0.00 0.00 40.66 41.08 3ise h LEU 27 CO -0.00 0.49 -0.25 0.45 -0.34 0.00 0.00 178.44 178.78 3ise h HIS 28 N 0.45 -0.68 -0.58 1.25 3.86 -1.18 -0.11 115.15 118.15 3ise h HIS 28 Ca 0.12 0.03 0.10 0.00 -1.16 0.00 0.00 60.37 59.47 3ise h HIS 28 Cb 0.14 0.32 -0.11 0.00 1.06 0.00 0.00 27.41 28.82 3ise h HIS 28 CO -0.01 -0.34 -0.32 1.03 0.86 0.00 0.00 177.93 179.15 3ise h SER 29 N -0.32 -1.12 0.81 2.45 0.87 0.58 0.22 113.55 117.04 3ise h SER 29 Ca 0.10 0.22 0.00 0.00 -1.23 0.00 0.00 61.79 60.88 3ise h SER 29 Cb 0.47 0.56 0.00 0.00 -0.44 0.00 0.00 62.40 62.99 3ise h SER 29 CO -0.32 -0.30 0.00 0.03 -0.53 0.00 0.00 176.83 175.71 3ise h ARG 30 N -0.16 0.00 0.01 2.24 -0.00 -0.78 -1.72 114.38 113.97 3ise h ARG 30 Ca 0.23 0.00 -0.06 0.00 -0.50 0.00 0.00 59.98 59.65 3ise h ARG 30 Cb 0.55 0.00 0.01 0.00 0.00 0.00 0.00 29.97 30.52 3ise h ARG 30 CO -0.67 0.00 -0.24 0.52 0.00 0.00 0.00 179.97 179.59 3ise h MET 31 N 0.00 0.15 -0.60 0.04 2.86 0.13 -2.60 114.93 114.92 3ise h MET 31 Ca 0.00 -0.17 0.05 0.00 -2.06 0.00 0.00 59.70 57.52 3ise h MET 31 Cb 0.40 0.05 -0.05 0.00 0.06 0.00 0.00 31.60 32.07 3ise h MET 31 CO 0.00 0.93 0.33 -1.49 1.06 0.00 0.00 176.91 177.74 3ise h TRP 32 N -0.56 0.61 0.05 -0.22 6.55 -0.86 -1.98 115.95 119.55 3ise h TRP 32 Ca -0.03 0.02 0.02 0.00 0.95 0.00 0.00 58.89 59.85 3ise h TRP 32 Cb 1.02 -0.19 -0.03 0.00 -0.86 0.00 0.00 29.16 29.10 3ise h TRP 32 CO 0.19 0.30 -0.16 -0.91 -1.05 0.00 0.00 178.44 176.81 3ise h ASN 33 N 0.63 -0.46 -0.50 -3.49 -0.26 -1.37 -0.69 115.58 109.43 3ise h ASN 33 Ca 0.26 0.06 0.15 0.00 -0.56 0.00 0.00 56.30 56.21 3ise h ASN 33 Cb 0.13 0.18 -0.02 0.00 -1.06 0.00 0.00 38.32 37.56 3ise h ASN 33 CO -0.16 -0.23 0.39 -0.78 -1.06 0.00 0.00 177.43 175.59 3ise h ASP 34 N -0.30 0.00 0.66 5.81 3.58 -1.17 0.46 116.42 125.46 3ise h ASP 34 Ca 0.04 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.49 3ise h ASP 34 Cb 0.34 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.39 3ise h ASP 34 CO -0.12 0.00 -0.16 0.79 -2.88 0.00 0.00 179.24 176.87 3ise n TRP 35 N -4.23 0.00 -0.64 0.28 8.01 -0.77 -4.91 117.44 115.18 3ise n TRP 35 Ca 0.09 0.00 0.00 0.00 -1.31 0.00 0.00 57.50 56.28 3ise n TRP 35 Cb 0.60 -0.33 0.00 0.00 -2.01 0.00 0.00 31.31 29.57 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 1.42 0.64 2.91 6.99 0.00 0.15 -4.98 105.19 112.33 3ise n GLY 36 Ca 0.09 -0.33 -0.43 0.00 0.00 0.00 0.00 46.02 45.35 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 6.64 0.21 0.99 4.77 -0.32 -4.50 117.00 124.79 3ise n LEU 37 Ca 0.00 -5.02 0.10 0.00 -0.03 0.00 0.00 56.01 51.05 3ise n LEU 37 Cb 0.00 -1.34 0.32 0.00 -2.33 0.00 0.00 43.42 40.07 3ise n LEU 37 CO 0.00 1.63 0.75 0.11 -1.33 0.00 0.00 177.39 178.55 3ise h LYS 38 N 5.42 0.00 0.06 3.23 1.57 -1.23 -2.16 116.57 123.47 3ise h LYS 38 Ca 0.31 0.00 -0.26 0.00 -1.87 0.00 0.00 60.65 58.83 3ise h LYS 38 Cb 0.59 0.00 0.01 0.00 0.08 0.00 0.00 32.23 32.91 3ise h LYS 38 CO 1.44 0.22 -1.10 -0.09 -0.57 0.00 0.00 179.45 179.34 3ise h ARG 39 N 0.00 0.45 0.00 3.15 2.43 -1.55 -1.64 114.38 117.22 3ise h ARG 39 Ca -0.00 -0.57 -0.09 0.00 -0.81 0.00 0.00 59.98 58.51 3ise h ARG 39 Cb 0.93 0.18 -0.01 0.00 -0.42 0.00 0.00 29.97 30.65 3ise h ARG 39 CO 0.03 1.22 -0.42 -0.07 -1.51 0.00 0.00 179.97 179.21 3ise h LEU 40 N 0.22 0.00 -0.08 3.80 3.38 -1.56 -2.23 115.31 118.84 3ise h LEU 40 Ca -0.12 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.83 3ise h LEU 40 Cb 1.76 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 42.51 3ise h LEU 40 CO 0.20 0.42 0.01 1.23 0.09 0.00 0.00 178.44 180.38 3ise h GLY 41 N 1.35 0.15 0.93 0.83 0.00 -1.11 -1.26 103.07 103.95 3ise h GLY 41 Ca -0.00 -0.11 -0.06 0.00 0.00 0.00 0.00 47.33 47.16 3ise h GLY 41 CO 0.06 0.10 -0.02 0.00 0.00 0.00 0.00 176.54 176.67 3ise h ALA 42 N 0.75 0.49 -0.47 3.60 0.00 -1.28 -1.12 119.26 121.23 3ise h ALA 42 Ca 0.02 -0.26 -0.01 0.00 0.00 0.00 0.00 54.91 54.66 3ise h ALA 42 Cb 0.32 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 17.96 3ise h ALA 42 CO 0.00 0.28 0.24 1.25 0.00 0.00 0.00 179.25 181.03 3ise h HIS 43 N 0.46 0.65 0.00 0.00 6.17 -1.40 -2.08 115.15 118.95 3ise h HIS 43 Ca 0.10 -0.02 -0.03 0.00 0.71 0.00 0.00 60.37 61.13 3ise h HIS 43 Cb 0.50 -0.21 -0.00 0.00 2.52 0.00 0.00 27.41 30.22 3ise h HIS 43 CO 0.04 0.50 -0.14 1.49 0.71 0.00 0.00 177.93 180.53 3ise h GLU 44 N 0.61 0.00 -0.01 5.26 4.57 -1.09 -1.52 114.58 122.40 3ise h GLU 44 Ca 0.16 0.00 -0.21 0.00 -1.18 0.00 0.00 59.36 58.14 3ise h GLU 44 Cb 0.08 0.00 -0.00 0.00 -0.16 0.00 0.00 28.75 28.66 3ise h GLU 44 CO -0.02 0.14 -0.88 -0.92 -1.18 0.00 0.00 179.01 176.15 3ise h TYR 45 N 0.00 0.48 -0.18 0.92 3.20 -0.59 -2.53 116.97 118.27 3ise h TYR 45 Ca -0.00 -0.25 -0.15 0.00 3.14 0.00 0.00 58.73 61.47 3ise h TYR 45 Cb 0.48 -0.06 0.00 0.00 1.54 0.00 0.00 36.73 38.70 3ise h TYR 45 CO 0.00 1.06 -0.46 0.45 -1.64 0.00 0.00 178.16 177.56 3ise h HIS 46 N 0.19 0.81 -0.98 -3.82 3.86 -0.89 -1.59 115.15 112.73 3ise h HIS 46 Ca -0.06 -0.31 0.19 0.00 -1.16 0.00 0.00 60.37 59.03 3ise h HIS 46 Cb 1.50 -0.14 -0.09 0.00 1.06 0.00 0.00 27.41 29.73 3ise h HIS 46 CO 0.05 1.09 0.61 0.93 0.86 0.00 0.00 177.93 181.47 3ise h GLU 47 N 0.30 0.64 -0.09 2.45 4.39 -1.32 -0.64 114.58 120.31 3ise h GLU 47 Ca -0.01 -0.04 -0.05 0.00 0.34 0.00 0.00 59.36 59.61 3ise h GLU 47 Cb 1.08 -0.14 -0.00 0.00 -0.10 0.00 0.00 28.75 29.58 3ise h GLU 47 CO 0.10 0.42 -0.14 1.03 -1.16 0.00 0.00 179.01 179.26 3ise h SER 48 N 0.66 0.28 -0.82 1.42 0.87 -1.11 -2.72 113.55 112.13 3ise h SER 48 Ca 0.55 -0.53 0.11 0.00 -1.23 0.00 0.00 61.79 60.68 3ise h SER 48 Cb 0.99 -0.08 -0.08 0.00 -0.44 0.00 0.00 62.40 62.79 3ise h SER 48 CO -0.31 0.76 0.45 0.40 -0.53 0.00 0.00 176.83 177.60 3ise h ILE 49 N -0.19 0.86 0.00 2.23 1.08 -0.95 -1.20 117.51 119.33 3ise h ILE 49 Ca 0.01 -0.25 -0.04 0.00 -0.39 0.00 0.00 64.86 64.18 3ise h ILE 49 Cb 0.70 0.06 -0.01 0.00 -3.07 0.00 0.00 36.82 34.50 3ise h ILE 49 CO 0.03 0.13 -0.21 0.44 -0.69 0.00 0.00 178.15 177.86 3ise h ASP 50 N 0.73 0.00 1.09 1.72 5.19 -1.00 0.56 116.42 124.70 3ise h ASP 50 Ca 0.41 0.00 -0.16 0.00 -0.62 0.00 0.00 57.03 56.66 3ise h ASP 50 Cb 0.44 0.00 -0.02 0.00 0.18 0.00 0.00 39.33 39.93 3ise h ASP 50 CO -0.28 0.21 -0.78 -0.33 -3.12 0.00 0.00 179.24 174.93 3ise h GLU 51 N 0.00 0.00 -0.41 3.56 4.39 -1.04 -2.48 114.58 118.59 3ise h GLU 51 Ca -0.00 0.00 -0.03 0.00 0.34 0.00 0.00 59.36 59.67 3ise h GLU 51 Cb 0.39 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 29.02 3ise h GLU 51 CO 0.03 0.78 0.13 0.52 -1.16 0.00 0.00 179.01 179.31 3ise h MET 52 N 0.00 0.60 0.01 2.33 2.86 0.23 -2.09 114.93 118.86 3ise h MET 52 Ca -0.01 -0.09 -0.00 0.00 -2.06 0.00 0.00 59.70 57.54 3ise h MET 52 Cb 1.54 -0.11 0.00 0.00 0.06 0.00 0.00 31.60 33.09 3ise h MET 52 CO 0.10 0.53 -0.00 0.87 1.06 0.00 0.00 176.91 179.47 3ise h LYS 53 N 0.59 -0.01 -0.97 1.72 1.57 -1.13 -2.87 116.57 115.47 3ise h LYS 53 Ca 0.14 0.00 0.18 0.00 -1.87 0.00 0.00 60.65 59.10 3ise h LYS 53 Cb 0.18 0.00 -0.18 0.00 0.08 0.00 0.00 32.23 32.32 3ise h LYS 53 CO -0.01 0.82 -0.29 0.72 -0.57 0.00 0.00 179.45 180.12 3ise n HIS 54 N -4.67 0.24 -0.35 -1.35 8.25 -0.94 -1.45 115.22 114.96 3ise n HIS 54 Ca -0.09 1.19 0.01 0.00 -0.26 0.00 0.00 57.72 58.57 3ise n HIS 54 Cb 0.40 -1.00 0.15 0.00 1.12 0.00 0.00 29.99 30.66 3ise n HIS 54 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 3ise h ALA 55 N 1.75 1.28 -0.59 -1.41 0.00 -1.37 -1.29 119.26 117.63 3ise h ALA 55 Ca 0.42 -0.03 -0.02 0.00 0.00 0.00 0.00 54.91 55.28 3ise h ALA 55 Cb 0.67 -0.30 -0.03 0.00 0.00 0.00 0.00 17.79 18.13 3ise h ALA 55 CO -0.99 0.43 0.27 0.22 0.00 0.00 0.00 179.25 179.18 3ise h ASP 56 N 1.14 0.79 -0.75 0.00 3.58 -1.02 -0.53 116.42 119.62 3ise h ASP 56 Ca 0.40 -0.14 -0.06 0.00 0.42 0.00 0.00 57.03 57.64 3ise h ASP 56 Cb 0.10 -0.20 -0.03 0.00 1.72 0.00 0.00 39.33 40.91 3ise h ASP 56 CO -0.15 0.71 0.24 0.11 -2.88 0.00 0.00 179.24 177.27 3ise h LYS 57 N 0.81 1.17 -0.15 0.28 1.79 -0.38 -1.78 116.57 118.31 3ise h LYS 57 Ca 0.20 -0.25 -0.22 0.00 -2.18 0.00 0.00 60.65 58.20 3ise h LYS 57 Cb 0.14 -0.17 0.01 0.00 -1.58 0.00 0.00 32.23 30.63 3ise h LYS 57 CO -0.02 0.99 -0.77 -0.07 -1.08 0.00 0.00 179.45 178.50 3ise h LEU 58 N 1.12 0.92 -1.53 2.94 3.38 -1.16 -2.03 115.31 118.96 3ise h LEU 58 Ca 0.24 -0.60 0.11 0.00 0.09 0.00 0.00 57.88 57.72 3ise h LEU 58 Cb 0.31 -0.27 -0.04 0.00 0.09 0.00 0.00 40.66 40.74 3ise h LEU 58 CO -0.01 1.40 0.46 0.40 0.09 0.00 0.00 178.44 180.78 3ise h ILE 59 N 0.53 0.89 -0.00 1.22 2.04 -0.65 0.15 117.51 121.69 3ise h ILE 59 Ca -0.05 -0.18 -0.17 0.00 1.00 0.00 0.00 64.86 65.46 3ise h ILE 59 Cb 1.40 0.33 0.01 0.00 -0.74 0.00 0.00 36.82 37.82 3ise h ILE 59 CO 0.16 0.09 -0.67 -0.33 0.00 0.00 0.00 178.15 177.41 3ise h GLU 60 N 0.51 0.46 -0.40 2.37 5.08 -0.97 -1.90 114.58 119.73 3ise h GLU 60 Ca 0.32 -0.49 -0.00 0.00 -1.00 0.00 0.00 59.36 58.19 3ise h GLU 60 Cb 0.57 0.14 -0.02 0.00 0.50 0.00 0.00 28.75 29.94 3ise h GLU 60 CO -0.11 1.14 0.23 -0.09 -1.00 0.00 0.00 179.01 179.18 3ise h ARG 61 N -0.03 0.55 0.16 2.33 9.65 -0.77 -0.49 114.38 125.78 3ise h ARG 61 Ca -0.08 -0.06 -0.01 0.00 -1.10 0.00 0.00 59.98 58.73 3ise h ARG 61 Cb 1.37 -0.11 0.00 0.00 -1.39 0.00 0.00 29.97 29.84 3ise h ARG 61 CO 0.13 0.43 -0.08 0.82 2.80 0.00 0.00 179.97 184.07 3ise h ILE 62 N 0.52 0.87 -0.82 1.20 2.04 -0.76 0.33 117.51 120.89 3ise h ILE 62 Ca 0.14 -0.09 0.09 0.00 1.00 0.00 0.00 64.86 66.00 3ise h ILE 62 Cb 0.03 0.92 -0.06 0.00 -0.74 0.00 0.00 36.82 36.98 3ise h ILE 62 CO -0.02 0.02 0.53 -0.07 0.00 0.00 0.00 178.15 178.61 3ise h LEU 63 N -0.25 0.71 0.04 1.44 4.07 -1.17 -1.86 115.31 118.28 3ise h LEU 63 Ca -0.02 0.02 -0.28 0.00 0.08 0.00 0.00 57.88 57.68 3ise h LEU 63 Cb 0.20 -0.13 0.02 0.00 1.08 0.00 0.00 40.66 41.82 3ise h LEU 63 CO 0.04 0.43 -1.15 0.15 -1.08 0.00 0.00 178.44 176.82 3ise h PHE 64 N 0.79 0.87 0.00 1.13 3.57 -0.23 -2.01 116.94 121.05 3ise h PHE 64 Ca 0.37 -0.53 0.00 0.00 3.53 0.00 0.00 57.97 61.35 3ise h PHE 64 Cb 0.40 -0.08 0.00 0.00 2.79 0.00 0.00 35.95 39.07 3ise h PHE 64 CO -0.00 1.37 0.00 1.28 -2.23 0.00 0.00 178.31 178.73 3ise n LEU 65 N -3.76 0.00 -0.01 0.59 4.77 0.11 -4.83 117.00 113.88 3ise n LEU 65 Ca -0.11 0.00 -0.00 0.00 -0.03 0.00 0.00 56.01 55.87 3ise n LEU 65 Cb 0.94 0.00 -0.00 0.00 -2.33 0.00 0.00 43.42 42.03 3ise n LEU 65 CO 0.56 0.00 -0.00 1.21 -1.33 0.00 0.00 177.39 177.83 3ise n GLU 66 N -0.72 -0.56 -2.21 3.23 4.07 -0.76 -3.40 120.64 120.29 3ise n GLU 66 Ca 0.03 0.15 -0.20 0.00 -0.06 0.00 0.00 57.16 57.07 3ise n GLU 66 Cb 0.01 -3.58 0.11 0.00 -0.06 0.00 0.00 31.44 27.93 3ise n GLU 66 CO 0.00 0.00 0.00 0.41 -0.06 0.00 0.00 177.13 177.48 3ise n GLY 67 N -1.88 0.43 3.29 8.31 0.00 -0.75 -5.00 105.19 109.60 3ise n GLY 67 Ca -0.00 -1.99 -0.35 0.00 0.00 0.00 0.00 46.02 43.68 3ise n GLY 67 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3ise s LEU 68 N 0.00 2.92 0.40 0.99 1.43 -1.26 -4.23 118.68 118.92 3ise s LEU 68 Ca 0.58 -0.46 -0.26 0.00 -1.03 0.00 0.00 54.13 52.96 3ise s LEU 68 Cb -0.03 -1.72 -0.09 0.00 0.03 0.00 0.00 46.19 44.38 3ise s LEU 68 CO 0.38 -0.04 1.28 -2.84 0.23 0.00 0.00 176.35 175.37 3ise s PRO 69 N 1.46 4.00 -0.49 1.29 0.02 -1.26 -4.98 135.00 135.03 3ise s PRO 69 Ca 0.05 2.10 -0.02 0.00 0.02 0.00 0.00 61.00 63.16 3ise s PRO 69 Cb -0.14 -2.76 0.13 0.00 0.02 0.00 0.00 34.50 31.75 3ise s PRO 69 CO -0.04 -0.45 0.28 1.21 -0.33 0.00 0.00 177.00 177.68 3ise s ASN 70 N -0.80 5.11 0.00 2.53 3.84 -1.26 -4.90 114.94 119.46 3ise s ASN 70 Ca 0.57 -2.44 0.23 0.00 0.21 0.00 0.00 52.86 51.42 3ise s ASN 70 Cb -0.37 -1.80 0.45 0.00 -0.55 0.00 0.00 41.25 38.99 3ise s ASN 70 CO 0.47 -0.43 1.41 0.18 -2.79 0.00 0.00 177.10 175.94 3ise n LEU 71 N 4.01 3.11 0.05 3.21 4.32 -1.26 -4.43 117.00 126.00 3ise n LEU 71 Ca 0.03 -1.29 -0.13 0.00 -0.02 0.00 0.00 56.01 54.60 3ise n LEU 71 Cb 0.39 -0.19 -0.14 0.00 -1.62 0.00 0.00 43.42 41.86 3ise n LEU 71 CO 0.32 0.65 -0.24 -0.61 -1.22 0.00 0.00 177.39 176.28 3ise h GLN 72 N 4.14 0.15 -5.57 3.23 5.75 -2.03 -3.44 115.11 117.34 3ise h GLN 72 Ca 0.00 -0.25 -0.61 0.00 -0.15 0.00 0.00 58.65 57.64 3ise h GLN 72 Cb 0.91 0.09 -0.11 0.00 1.07 0.00 0.00 27.48 29.44 3ise h GLN 72 CO 0.00 0.98 0.22 -0.51 -2.65 0.00 0.00 178.83 176.88 3ise s ASP 73 N -6.77 6.61 -0.22 -0.69 1.01 -1.26 -5.03 116.67 110.32 3ise s ASP 73 Ca -0.06 0.72 0.00 0.00 0.71 0.00 0.00 52.55 53.93 3ise s ASP 73 Cb 0.08 -2.36 0.03 0.00 1.01 0.00 0.00 42.92 41.68 3ise s ASP 73 CO 0.84 -0.42 -0.13 -0.22 0.21 0.00 0.00 175.17 175.45 3ise s LEU 74 N 2.60 2.79 0.00 1.23 2.96 -1.26 -4.92 118.68 122.08 3ise s LEU 74 Ca 0.28 -0.85 0.00 0.00 -0.22 0.00 0.00 54.13 53.34 3ise s LEU 74 Cb -0.15 -1.57 0.00 0.00 0.50 0.00 0.00 46.19 44.97 3ise s LEU 74 CO 0.09 -0.08 0.00 0.61 -1.32 0.00 0.00 176.35 175.65 3ise n GLY 75 N 4.61 -2.53 3.69 7.98 0.00 -1.26 -4.93 105.19 112.74 3ise n GLY 75 Ca -0.18 -1.33 -0.41 0.00 0.00 0.00 0.00 46.02 44.10 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 4.35 0.18 1.61 2.47 -1.26 -5.00 119.74 122.09 3ise s LYS 76 Ca 0.00 0.92 -0.30 0.00 -1.56 0.00 0.00 55.97 55.03 3ise s LYS 76 Cb 0.00 -3.52 -0.08 0.00 -1.46 0.00 0.00 37.83 32.77 3ise s LYS 76 CO 0.00 -0.15 1.13 -0.51 0.16 0.00 0.00 175.35 175.99 3ise s LEU 77 N 1.52 4.47 -1.04 5.43 1.02 -1.26 -5.01 118.68 123.81 3ise s LEU 77 Ca 0.37 2.13 -0.07 0.00 0.02 0.00 0.00 54.13 56.59 3ise s LEU 77 Cb -0.17 -3.60 0.26 0.00 0.02 0.00 0.00 46.19 42.69 3ise s LEU 77 CO 0.15 -0.28 1.00 -0.76 0.02 0.00 0.00 176.35 176.49 3ise s LEU 78 N -0.30 6.12 -0.46 1.79 1.43 -1.26 -5.04 118.68 120.96 3ise s LEU 78 Ca 0.51 -3.62 -0.18 0.00 -1.03 0.00 0.00 54.13 49.81 3ise s LEU 78 Cb -0.30 -2.12 0.04 0.00 0.03 0.00 0.00 46.19 43.83 3ise s LEU 78 CO 0.35 -0.26 0.53 -0.63 0.23 0.00 0.00 176.35 176.57 3ise s ILE 79 N -1.26 4.99 1.08 -0.59 -1.09 -1.26 -4.71 121.20 118.36 3ise s ILE 79 Ca 0.29 -0.37 -0.16 0.00 -2.23 0.00 0.00 60.65 58.18 3ise s ILE 79 Cb -0.09 -4.16 0.23 0.00 -1.58 0.00 0.00 42.46 36.86 3ise s ILE 79 CO -0.09 -0.59 1.12 -0.83 -1.23 0.00 0.00 174.94 173.32 3ise s GLY 80 N 2.19 1.59 0.00 6.18 0.00 -1.26 -5.00 107.32 111.01 3ise s GLY 80 Ca 0.14 -0.71 0.05 0.00 0.00 0.00 0.00 44.72 44.20 3ise s GLY 80 CO 0.13 0.03 0.37 1.18 0.00 0.00 0.00 173.10 174.81 3ise n GLU 81 N -4.37 3.38 -4.00 2.90 1.02 -1.26 -4.83 120.64 113.48 3ise n GLU 81 Ca 0.09 -0.30 -0.09 0.00 -0.02 0.00 0.00 57.16 56.85 3ise n GLU 81 Cb 0.59 -0.86 -0.06 0.00 -0.02 0.00 0.00 31.44 31.09 3ise n GLU 81 CO 0.00 0.00 0.00 0.54 1.18 0.00 0.00 177.13 178.85 3ise s ASN 82 N -1.08 -0.08 0.21 1.62 2.20 -1.26 -5.04 114.94 111.51 3ise s ASN 82 Ca 0.03 -0.93 -0.13 0.00 -0.94 0.00 0.00 52.86 50.89 3ise s ASN 82 Cb 0.04 0.57 0.25 0.00 -2.00 0.00 0.00 41.25 40.10 3ise s ASN 82 CO 0.15 -1.11 1.63 0.74 -2.94 0.00 0.00 177.10 175.57 3ise h THR 83 N 2.28 0.38 -0.26 0.54 2.02 -1.99 -0.22 112.91 115.66 3ise h THR 83 Ca -0.27 -0.00 0.00 0.00 0.77 0.00 0.00 66.41 66.91 3ise h THR 83 Cb 1.25 0.37 -0.01 0.00 -1.74 0.00 0.00 68.15 68.01 3ise h THR 83 CO 0.37 0.00 0.17 -0.61 0.37 0.00 0.00 175.52 175.82 3ise h GLN 84 N 0.01 0.35 -0.32 6.66 4.15 -2.00 -2.10 115.11 121.87 3ise h GLN 84 Ca 0.31 -0.02 0.02 0.00 0.77 0.00 0.00 58.65 59.73 3ise h GLN 84 Cb 0.48 -0.08 -0.03 0.00 0.21 0.00 0.00 27.48 28.06 3ise h GLN 84 CO -0.64 0.23 0.15 0.93 -1.93 0.00 0.00 178.83 177.58 3ise h GLU 85 N 0.36 0.31 -0.51 1.69 5.08 -1.59 -2.38 114.58 117.54 3ise h GLU 85 Ca 0.10 -0.02 0.05 0.00 -1.00 0.00 0.00 59.36 58.49 3ise h GLU 85 Cb -0.04 -0.07 -0.05 0.00 0.50 0.00 0.00 28.75 29.10 3ise h GLU 85 CO -0.02 0.20 0.24 0.52 -1.00 0.00 0.00 179.01 178.95 3ise h MET 86 N 0.32 0.45 -0.86 2.33 2.86 -0.87 0.76 114.93 119.93 3ise h MET 86 Ca 0.13 -0.03 0.01 0.00 -2.06 0.00 0.00 59.70 57.75 3ise h MET 86 Cb 0.05 -0.10 -0.04 0.00 0.06 0.00 0.00 31.60 31.57 3ise h MET 86 CO -0.10 0.30 0.56 -0.07 1.06 0.00 0.00 176.91 178.67 3ise h LEU 87 N 0.47 0.99 -0.44 1.22 3.38 -1.35 -1.93 115.31 117.65 3ise h LEU 87 Ca 0.23 -0.03 -0.12 0.00 0.09 0.00 0.00 57.88 58.05 3ise h LEU 87 Cb 0.16 -0.25 -0.01 0.00 0.09 0.00 0.00 40.66 40.65 3ise h LEU 87 CO -0.18 0.73 -0.19 -0.61 0.09 0.00 0.00 178.44 178.29 3ise h GLN 88 N 1.17 0.90 -0.81 1.13 5.75 -0.33 0.19 115.11 123.11 3ise h GLN 88 Ca 0.31 -0.38 0.06 0.00 -0.15 0.00 0.00 58.65 58.49 3ise h GLN 88 Cb -0.12 -0.03 -0.06 0.00 1.07 0.00 0.00 27.48 28.34 3ise h GLN 88 CO -0.07 1.04 0.50 0.00 -2.65 0.00 0.00 178.83 177.65 3ise h ASP 90 N 0.91 0.69 -0.56 0.00 3.32 -1.12 -2.65 116.42 117.01 3ise h ASP 90 Ca 0.35 -0.36 0.06 0.00 0.02 0.00 0.00 57.03 57.10 3ise h ASP 90 Cb 0.16 -0.19 -0.05 0.00 0.22 0.00 0.00 39.33 39.47 3ise h ASP 90 CO -0.17 0.89 0.28 0.25 -1.72 0.00 0.00 179.24 178.77 3ise h LEU 91 N 0.48 0.38 -0.64 1.55 5.85 -0.26 0.85 115.31 123.52 3ise h LEU 91 Ca 0.09 0.04 -0.01 0.00 0.84 0.00 0.00 57.88 58.84 3ise h LEU 91 Cb 0.59 -0.03 -0.03 0.00 0.37 0.00 0.00 40.66 41.56 3ise h LEU 91 CO 0.03 0.25 0.35 0.78 -0.34 0.00 0.00 178.44 179.52 3ise h ASN 92 N 0.52 0.80 0.51 1.25 2.35 -0.95 -1.36 115.58 118.71 3ise h ASN 92 Ca 0.25 -0.10 -0.15 0.00 -0.55 0.00 0.00 56.30 55.76 3ise h ASN 92 Cb 0.19 -0.20 -0.01 0.00 0.05 0.00 0.00 38.32 38.34 3ise h ASN 92 CO -0.19 0.67 -0.67 0.25 -1.65 0.00 0.00 177.43 175.84 3ise h LEU 93 N 0.88 0.17 -0.38 1.61 5.85 -1.11 -2.54 115.31 119.78 3ise h LEU 93 Ca 0.23 -0.11 -0.18 0.00 0.84 0.00 0.00 57.88 58.66 3ise h LEU 93 Cb 0.04 -0.05 -0.00 0.00 0.37 0.00 0.00 40.66 41.02 3ise h LEU 93 CO -0.04 0.79 -0.53 -0.33 -0.34 0.00 0.00 178.44 177.99 3ise h GLU 94 N 0.10 0.78 -0.01 1.25 4.39 -0.57 -0.98 114.58 119.55 3ise h GLU 94 Ca -0.01 -0.49 -0.06 0.00 0.34 0.00 0.00 59.36 59.14 3ise h GLU 94 Cb 1.19 0.05 -0.01 0.00 -0.10 0.00 0.00 28.75 29.89 3ise h GLU 94 CO 0.10 1.12 -0.26 -0.07 -1.16 0.00 0.00 179.01 178.73 3ise h LEU 95 N 0.61 0.02 -0.15 1.33 3.38 -1.17 0.44 115.31 119.76 3ise h LEU 95 Ca 0.02 -0.00 -0.23 0.00 0.09 0.00 0.00 57.88 57.75 3ise h LEU 95 Cb 1.12 -0.00 0.01 0.00 0.09 0.00 0.00 40.66 41.87 3ise h LEU 95 CO 0.11 0.28 -0.95 0.50 0.09 0.00 0.00 178.44 178.48 3ise h LYS 96 N 0.02 0.49 -0.62 1.13 1.63 -1.30 -2.47 116.57 115.44 3ise h LYS 96 Ca 0.00 -0.51 -0.04 0.00 -0.85 0.00 0.00 60.65 59.24 3ise h LYS 96 Cb 0.48 0.14 -0.03 0.00 -0.60 0.00 0.00 32.23 32.22 3ise h LYS 96 CO 0.03 1.15 0.22 0.00 -3.45 0.00 0.00 179.45 177.41 3ise h ALA 97 N 0.67 0.81 -0.81 5.00 0.00 -0.66 -2.35 119.26 121.92 3ise h ALA 97 Ca -0.09 -0.19 -0.03 0.00 0.00 0.00 0.00 54.91 54.61 3ise h ALA 97 Cb 1.58 -0.24 -0.04 0.00 0.00 0.00 0.00 17.79 19.10 3ise h ALA 97 CO 0.17 0.45 0.41 1.15 0.00 0.00 0.00 179.25 181.43 3ise h THR 98 N 0.88 1.25 0.18 0.00 2.02 -0.97 -0.43 112.91 115.83 3ise h THR 98 Ca 0.20 -0.67 -0.01 0.00 0.77 0.00 0.00 66.41 66.70 3ise h THR 98 Cb 0.25 0.21 0.00 0.00 -1.74 0.00 0.00 68.15 66.87 3ise h THR 98 CO -0.01 0.29 -0.09 0.50 0.37 0.00 0.00 175.52 176.58 3ise h LYS 99 N 1.13 -0.23 -0.28 6.66 3.64 -1.35 -2.33 116.57 123.81 3ise h LYS 99 Ca 0.28 0.02 0.08 0.00 -1.27 0.00 0.00 60.65 59.76 3ise h LYS 99 Cb 0.09 0.05 -0.01 0.00 -0.41 0.00 0.00 32.23 31.95 3ise h LYS 99 CO -0.04 0.00 0.22 -0.44 -2.27 0.00 0.00 179.45 176.93 3ise h ASP 100 N -0.44 0.00 0.25 4.20 5.19 -1.24 -2.59 116.42 121.78 3ise h ASP 100 Ca -0.02 0.00 -0.31 0.00 -0.62 0.00 0.00 57.03 56.08 3ise h ASP 100 Cb 0.34 0.00 0.03 0.00 0.18 0.00 0.00 39.33 39.88 3ise h ASP 100 CO 0.04 0.00 -1.32 0.25 -3.12 0.00 0.00 179.24 175.09 3ise h LEU 101 N 0.00 0.80 -1.20 1.55 5.85 -0.86 -2.82 115.31 118.63 3ise h LEU 101 Ca 0.13 -0.79 -0.06 0.00 0.84 0.00 0.00 57.88 58.01 3ise h LEU 101 Cb 0.58 -0.26 -0.02 0.00 0.37 0.00 0.00 40.66 41.34 3ise h LEU 101 CO -0.00 1.60 -0.05 0.03 -0.34 0.00 0.00 178.44 179.68 3ise h ARG 102 N 0.21 0.49 -0.16 1.25 3.08 -1.05 -1.48 114.38 116.72 3ise h ARG 102 Ca -0.20 -0.12 -0.12 0.00 0.07 0.00 0.00 59.98 59.62 3ise h ARG 102 Cb 2.00 -0.07 0.00 0.00 0.08 0.00 0.00 29.97 31.98 3ise h ARG 102 CO 0.25 0.56 -0.35 0.93 -1.07 0.00 0.00 179.97 180.28 3ise h GLU 103 N 0.47 0.52 -0.17 0.04 5.08 -1.44 -2.52 114.58 116.56 3ise h GLU 103 Ca 0.10 -0.35 -0.07 0.00 -1.00 0.00 0.00 59.36 58.04 3ise h GLU 103 Cb 0.38 0.05 -0.01 0.00 0.50 0.00 0.00 28.75 29.67 3ise h GLU 103 CO 0.02 0.96 -0.21 0.00 -1.00 0.00 0.00 179.01 178.77 3ise h ALA 104 N 0.56 1.33 -0.63 3.43 0.00 -1.31 -1.45 119.26 121.19 3ise h ALA 104 Ca 0.00 -0.28 -0.05 0.00 0.00 0.00 0.00 54.91 54.57 3ise h ALA 104 Cb 0.96 -0.10 -0.03 0.00 0.00 0.00 0.00 17.79 18.62 3ise h ALA 104 CO 0.08 0.46 0.18 0.82 0.00 0.00 0.00 179.25 180.79 3ise h ILE 105 N 0.27 1.25 0.45 0.00 2.04 -1.16 -1.67 117.51 118.68 3ise h ILE 105 Ca 0.05 -0.87 -0.01 0.00 1.00 0.00 0.00 64.86 65.03 3ise h ILE 105 Cb 0.53 0.62 -0.02 0.00 -0.74 0.00 0.00 36.82 37.21 3ise h ILE 105 CO 0.04 0.33 -0.46 0.58 0.00 0.00 0.00 178.15 178.64 3ise h VAL 106 N 0.91 0.09 -0.54 1.67 2.07 -0.84 -2.00 116.25 117.61 3ise h VAL 106 Ca 0.20 0.00 0.11 0.00 0.82 0.00 0.00 66.70 67.83 3ise h VAL 106 Cb 0.31 0.09 -0.09 0.00 -1.52 0.00 0.00 31.29 30.08 3ise h VAL 106 CO -0.00 0.00 -0.03 -0.74 0.02 0.00 0.00 177.57 176.82 3ise h HIS 107 N -0.92 -0.08 -0.79 1.57 -0.00 -1.15 -1.19 115.15 112.57 3ise h HIS 107 Ca -0.05 0.04 0.13 0.00 -0.00 0.00 0.00 60.37 60.50 3ise h HIS 107 Cb 0.81 0.12 -0.09 0.00 -0.00 0.00 0.00 27.41 28.25 3ise h HIS 107 CO -0.24 -0.15 0.38 0.00 -0.00 0.00 0.00 177.93 177.91 3ise h GLU 109 N 0.56 0.89 -0.17 0.00 4.57 -0.47 0.83 114.58 120.79 3ise h GLU 109 Ca 0.42 -0.05 -0.02 0.00 -1.18 0.00 0.00 59.36 58.54 3ise h GLU 109 Cb 0.59 -0.20 -0.01 0.00 -0.16 0.00 0.00 28.75 28.97 3ise h GLU 109 CO -0.36 0.59 0.05 0.37 -1.18 0.00 0.00 179.01 178.48 3ise h GLN 110 N 0.92 0.27 -0.07 1.92 4.15 -0.49 -2.72 115.11 119.09 3ise h GLN 110 Ca 0.25 -0.06 0.00 0.00 0.77 0.00 0.00 58.65 59.61 3ise h GLN 110 Cb -0.09 -0.04 0.00 0.00 0.21 0.00 0.00 27.48 27.56 3ise h GLN 110 CO -0.06 0.40 0.00 1.33 -1.93 0.00 0.00 178.83 178.57 3ise n VAL 111 N -4.81 0.08 -2.17 2.39 0.24 -0.32 -4.95 118.33 108.79 3ise n VAL 111 Ca -0.04 -0.28 -0.03 0.00 -2.04 0.00 0.00 64.34 61.95 3ise n VAL 111 Cb 0.16 0.42 0.00 0.00 -1.47 0.00 0.00 33.84 32.94 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 0.19 -0.19 -3.37 6.34 8.25 0.11 -4.99 115.22 121.56 3ise n HIS 112 Ca 0.18 0.03 -0.45 0.00 -0.26 0.00 0.00 57.72 57.22 3ise n HIS 112 Cb 0.34 -1.45 -0.02 0.00 1.12 0.00 0.00 29.99 29.98 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 -2.90 6.94 0.29 0.41 -1.08 -0.17 -4.86 116.67 115.31 3ise s ASP 113 Ca 0.02 -3.22 0.23 0.00 -0.52 0.00 0.00 52.55 49.05 3ise s ASP 113 Cb -0.01 -2.18 0.21 0.00 -1.46 0.00 0.00 42.92 39.49 3ise s ASP 113 CO 0.02 -0.40 1.33 1.88 0.52 0.00 0.00 175.17 178.53 3ise h TYR 114 N 7.08 0.00 -0.06 -5.34 0.05 -1.94 -2.64 116.97 114.11 3ise h TYR 114 Ca 0.14 0.00 -0.07 0.00 0.05 0.00 0.00 58.73 58.85 3ise h TYR 114 Cb 0.94 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.68 3ise h TYR 114 CO 0.87 0.00 -0.25 0.28 -1.05 0.00 0.00 178.16 178.01 3ise h VAL 115 N 0.00 1.44 -0.55 -2.88 2.07 -1.97 -2.24 116.25 112.11 3ise h VAL 115 Ca 0.00 -1.66 0.08 0.00 0.82 0.00 0.00 66.70 65.94 3ise h VAL 115 Cb 0.96 2.34 -0.03 0.00 -1.52 0.00 0.00 31.29 33.04 3ise h VAL 115 CO 0.00 0.47 0.37 0.28 0.02 0.00 0.00 177.57 178.71 3ise h SER 116 N -0.24 0.36 -0.26 0.57 0.02 -1.98 -1.87 113.55 110.16 3ise h SER 116 Ca -0.01 0.00 -0.14 0.00 -0.84 0.00 0.00 61.79 60.80 3ise h SER 116 Cb 0.89 -0.07 -0.00 0.00 0.14 0.00 0.00 62.40 63.36 3ise h SER 116 CO 0.05 0.23 -0.39 -0.09 -1.14 0.00 0.00 176.83 175.48 3ise h ARG 117 N 0.41 0.73 -0.24 3.45 2.43 -1.41 -2.63 114.38 117.11 3ise h ARG 117 Ca 0.25 -0.43 -0.10 0.00 -0.81 0.00 0.00 59.98 58.89 3ise h ARG 117 Cb 0.45 0.04 -0.01 0.00 -0.42 0.00 0.00 29.97 30.03 3ise h ARG 117 CO -0.07 1.06 -0.28 0.22 -1.51 0.00 0.00 179.97 179.39 3ise h ASP 118 N 0.46 0.48 0.38 -3.80 3.58 -0.96 -0.76 116.42 115.80 3ise h ASP 118 Ca 0.02 -0.17 -0.01 0.00 0.42 0.00 0.00 57.03 57.30 3ise h ASP 118 Cb 0.99 -0.13 -0.01 0.00 1.72 0.00 0.00 39.33 41.90 3ise h ASP 118 CO 0.09 0.74 -0.27 0.25 -2.88 0.00 0.00 179.24 177.18 3ise h LEU 119 N 0.41 -0.68 -1.27 2.28 6.46 -1.27 -1.83 115.31 119.41 3ise h LEU 119 Ca 0.06 0.05 -0.05 0.00 -0.12 0.00 0.00 57.88 57.82 3ise h LEU 119 Cb 0.70 0.21 -0.02 0.00 -0.73 0.00 0.00 40.66 40.83 3ise h LEU 119 CO 0.05 -0.41 -0.02 -0.07 -0.62 0.00 0.00 178.44 177.37 3ise h LEU 120 N -0.64 0.44 -0.77 2.25 3.38 -1.08 -0.07 115.31 118.82 3ise h LEU 120 Ca -0.04 -0.08 -0.13 0.00 0.09 0.00 0.00 57.88 57.72 3ise h LEU 120 Cb 0.54 -0.11 -0.01 0.00 0.09 0.00 0.00 40.66 41.16 3ise h LEU 120 CO 0.02 0.52 -0.45 0.50 0.09 0.00 0.00 178.44 179.12 3ise h LYS 121 N 0.45 0.38 0.13 1.13 1.63 -1.02 0.25 116.57 119.52 3ise h LYS 121 Ca 0.10 -0.20 -0.01 0.00 -0.85 0.00 0.00 60.65 59.69 3ise h LYS 121 Cb 0.33 0.01 0.00 0.00 -0.60 0.00 0.00 32.23 31.97 3ise h LYS 121 CO 0.01 0.76 -0.06 -0.44 -3.45 0.00 0.00 179.45 176.27 3ise h ASP 122 N 0.31 -0.15 -1.05 4.20 3.32 -0.26 -2.00 116.42 120.80 3ise h ASP 122 Ca 0.02 -0.41 0.27 0.00 0.02 0.00 0.00 57.03 56.94 3ise h ASP 122 Cb 0.92 0.04 -0.09 0.00 0.22 0.00 0.00 39.33 40.42 3ise h ASP 122 CO 0.08 0.40 0.69 0.40 -1.72 0.00 0.00 179.24 179.09 3ise h ILE 123 N -0.78 0.51 -0.15 0.35 2.04 -0.92 -1.74 117.51 116.82 3ise h ILE 123 Ca -0.02 -0.12 -0.10 0.00 1.00 0.00 0.00 64.86 65.63 3ise h ILE 123 Cb 0.54 0.15 0.00 0.00 -0.74 0.00 0.00 36.82 36.77 3ise h ILE 123 CO 0.03 0.06 -0.29 0.25 0.00 0.00 0.00 178.15 178.20 3ise h LEU 124 N 0.34 0.52 -2.02 1.44 5.85 -0.38 -1.68 115.31 119.37 3ise h LEU 124 Ca 0.58 -0.55 0.01 0.00 0.84 0.00 0.00 57.88 58.76 3ise h LEU 124 Cb 1.59 -0.15 -0.00 0.00 0.37 0.00 0.00 40.66 42.47 3ise h LEU 124 CO -0.25 0.97 0.03 -0.08 -0.34 0.00 0.00 178.44 178.77 3ise h GLU 125 N 0.08 0.00 0.05 1.25 4.81 -0.57 0.41 114.58 120.61 3ise h GLU 125 Ca 0.01 0.00 -0.24 0.00 -0.13 0.00 0.00 59.36 59.00 3ise h GLU 125 Cb 0.89 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.27 3ise h GLU 125 CO 0.07 0.00 -1.04 1.03 -0.73 0.00 0.00 179.01 178.34 3ise h SER 126 N 0.00 0.46 0.20 1.04 0.87 -1.10 -2.32 113.55 112.70 3ise h SER 126 Ca 0.02 -0.41 -0.10 0.00 -1.23 0.00 0.00 61.79 60.07 3ise h SER 126 Cb 0.08 -0.14 -0.01 0.00 -0.44 0.00 0.00 62.40 61.89 3ise h SER 126 CO -0.00 1.24 -0.39 -0.33 -0.53 0.00 0.00 176.83 176.82 3ise h GLU 127 N 0.16 0.25 -0.06 2.24 4.39 -0.22 -1.87 114.58 119.48 3ise h GLU 127 Ca -0.09 -0.12 -0.13 0.00 0.34 0.00 0.00 59.36 59.36 3ise h GLU 127 Cb 1.71 -0.01 -0.01 0.00 -0.10 0.00 0.00 28.75 30.34 3ise h GLU 127 CO 0.17 0.61 -0.54 0.93 -1.16 0.00 0.00 179.01 179.02 3ise h GLU 128 N 0.22 0.18 -0.55 2.33 5.08 -0.98 -1.05 114.58 119.80 3ise h GLU 128 Ca 0.02 -0.11 -0.03 0.00 -1.00 0.00 0.00 59.36 58.24 3ise h GLU 128 Cb 0.79 0.01 -0.03 0.00 0.50 0.00 0.00 28.75 30.02 3ise h GLU 128 CO 0.06 0.67 0.20 0.93 -1.00 0.00 0.00 179.01 179.88 3ise h GLU 129 N 0.14 0.81 -0.29 2.33 5.08 -0.99 -0.57 114.58 121.10 3ise h GLU 129 Ca 0.00 -0.13 -0.15 0.00 -1.00 0.00 0.00 59.36 58.08 3ise h GLU 129 Cb 1.00 -0.14 -0.01 0.00 0.50 0.00 0.00 28.75 30.10 3ise h GLU 129 CO 0.08 0.68 -0.44 1.25 -1.00 0.00 0.00 179.01 179.58 3ise h HIS 130 N 0.79 0.88 -0.47 4.33 2.76 -0.53 -1.36 115.15 121.55 3ise h HIS 130 Ca 0.19 -0.27 -0.10 0.00 -2.20 0.00 0.00 60.37 57.99 3ise h HIS 130 Cb 0.19 -0.18 -0.01 0.00 1.55 0.00 0.00 27.41 28.95 3ise h HIS 130 CO 0.01 1.03 -0.09 0.82 -1.30 0.00 0.00 177.93 178.40 3ise h ILE 131 N 0.59 1.27 -0.30 6.26 2.04 -1.00 -1.87 117.51 124.50 3ise h ILE 131 Ca 0.04 -1.21 0.06 0.00 1.00 0.00 0.00 64.86 64.74 3ise h ILE 131 Cb 0.99 1.09 -0.05 0.00 -0.74 0.00 0.00 36.82 38.10 3ise h ILE 131 CO 0.09 0.42 -0.04 -0.78 0.00 0.00 0.00 178.15 177.85 3ise h ASP 132 N 0.74 -0.20 -0.09 1.72 3.58 -0.73 0.77 116.42 122.22 3ise h ASP 132 Ca 0.12 0.08 0.04 0.00 0.42 0.00 0.00 57.03 57.69 3ise h ASP 132 Cb 0.64 0.15 -0.05 0.00 1.72 0.00 0.00 39.33 41.79 3ise h ASP 132 CO 0.04 -0.06 -0.25 0.22 -2.88 0.00 0.00 179.24 176.31 3ise h TYR 133 N 0.04 -0.67 -0.70 0.28 3.20 -0.99 -2.13 116.97 116.01 3ise h TYR 133 Ca 0.14 0.03 -0.02 0.00 3.14 0.00 0.00 58.73 62.02 3ise h TYR 133 Cb 0.21 0.31 -0.03 0.00 1.54 0.00 0.00 36.73 38.75 3ise h TYR 133 CO -0.25 -0.33 0.36 -0.07 -1.64 0.00 0.00 178.16 176.23 3ise h LEU 134 N -0.34 0.89 -0.24 2.82 4.07 -0.88 -1.09 115.31 120.54 3ise h LEU 134 Ca 0.09 -0.11 -0.03 0.00 0.08 0.00 0.00 57.88 57.91 3ise h LEU 134 Cb 0.47 -0.23 -0.01 0.00 1.08 0.00 0.00 40.66 41.97 3ise h LEU 134 CO -0.28 0.75 0.03 -0.33 -1.08 0.00 0.00 178.44 177.52 3ise h GLU 135 N 0.96 0.41 -1.00 1.13 5.08 -0.79 -1.89 114.58 118.48 3ise h GLU 135 Ca 0.24 -0.12 0.09 0.00 -1.00 0.00 0.00 59.36 58.58 3ise h GLU 135 Cb 0.07 -0.04 -0.08 0.00 0.50 0.00 0.00 28.75 29.20 3ise h GLU 135 CO -0.04 0.55 0.64 1.15 -1.00 0.00 0.00 179.01 180.32 3ise h THR 136 N 0.20 1.00 -0.30 1.13 2.02 -0.91 0.12 112.91 116.18 3ise h THR 136 Ca 0.07 -0.37 -0.12 0.00 0.77 0.00 0.00 66.41 66.76 3ise h THR 136 Cb 0.35 -0.17 -0.01 0.00 -1.74 0.00 0.00 68.15 66.58 3ise h THR 136 CO 0.01 0.20 -0.27 1.56 0.37 0.00 0.00 175.52 177.39 3ise h GLN 137 N 1.08 0.71 -0.81 6.66 1.08 -1.03 0.22 115.11 123.02 3ise h GLN 137 Ca 0.46 -0.36 0.04 0.00 -1.45 0.00 0.00 58.65 57.34 3ise h GLN 137 Cb 0.33 0.01 -0.05 0.00 -0.05 0.00 0.00 27.48 27.72 3ise h GLN 137 CO -0.22 0.98 0.53 -0.07 -0.95 0.00 0.00 178.83 179.10 3ise h LEU 138 N 0.46 0.85 -0.45 1.46 4.07 -0.91 -1.38 115.31 119.42 3ise h LEU 138 Ca 0.05 -0.01 -0.17 0.00 0.08 0.00 0.00 57.88 57.83 3ise h LEU 138 Cb 0.83 -0.20 -0.00 0.00 1.08 0.00 0.00 40.66 42.37 3ise h LEU 138 CO 0.07 0.58 -0.60 1.23 -1.08 0.00 0.00 178.44 178.64 3ise h GLY 139 N 0.99 0.63 1.16 0.83 0.00 -0.36 -3.16 103.07 103.15 3ise h GLY 139 Ca 0.32 -0.77 -0.13 0.00 0.00 0.00 0.00 47.33 46.75 3ise h GLY 139 CO -0.10 0.69 -0.23 1.41 0.00 0.00 0.00 176.54 178.31 3ise h LEU 140 N 0.43 0.99 -0.84 3.11 3.38 -0.07 -1.68 115.31 120.63 3ise h LEU 140 Ca -0.00 -0.38 0.17 0.00 0.09 0.00 0.00 57.88 57.76 3ise h LEU 140 Cb 1.16 -0.27 -0.11 0.00 0.09 0.00 0.00 40.66 41.53 3ise h LEU 140 CO 0.11 1.17 0.37 0.40 0.09 0.00 0.00 178.44 180.58 3ise h ILE 141 N 0.82 0.60 -0.18 1.22 2.04 -1.25 -0.58 117.51 120.17 3ise h ILE 141 Ca 0.10 -0.16 -0.11 0.00 1.00 0.00 0.00 64.86 65.69 3ise h ILE 141 Cb 0.81 0.09 -0.01 0.00 -0.74 0.00 0.00 36.82 36.96 3ise h ILE 141 CO 0.07 0.09 -0.38 1.56 0.00 0.00 0.00 178.15 179.48 3ise h GLN 142 N 0.47 0.41 0.00 2.37 1.08 -1.30 -0.46 115.11 117.68 3ise h GLN 142 Ca 0.48 -0.19 -0.05 0.00 -1.45 0.00 0.00 58.65 57.44 3ise h GLN 142 Cb 0.80 -0.00 -0.01 0.00 -0.05 0.00 0.00 27.48 28.22 3ise h GLN 142 CO -0.45 0.73 -0.83 0.87 -0.95 0.00 0.00 178.83 178.20 3ise h LYS 143 N 0.34 0.00 0.00 1.46 1.57 -0.54 -3.38 116.57 116.02 3ise h LYS 143 Ca 0.03 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.81 3ise h LYS 143 Cb 0.82 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.13 3ise h LYS 143 CO 0.07 0.12 -0.50 1.33 -0.57 0.00 0.00 179.45 179.90 3ise n VAL 144 N -2.87 0.00 0.00 0.50 0.24 -0.35 -5.10 118.33 110.75 3ise n VAL 144 Ca -0.01 -0.23 0.00 0.00 -2.04 0.00 0.00 64.34 62.06 3ise n VAL 144 Cb 0.63 0.73 0.00 0.00 -1.47 0.00 0.00 33.84 33.73 3ise n VAL 144 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 3ise n GLY 145 N 1.70 2.55 0.26 7.63 0.00 -0.18 -4.45 105.19 112.70 3ise n GLY 145 Ca 0.00 -1.75 -0.03 0.00 0.00 0.00 0.00 46.02 44.24 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 0.62 0.01 0.99 5.85 -1.91 -1.70 115.31 119.17 3ise h LEU 146 Ca 0.00 0.01 -0.07 0.00 0.84 0.00 0.00 57.88 58.66 3ise h LEU 146 Cb 0.00 -0.12 0.01 0.00 0.37 0.00 0.00 40.66 40.92 3ise h LEU 146 CO 0.00 0.42 -0.29 -0.33 -0.34 0.00 0.00 178.44 177.90 3ise h GLU 147 N 0.75 0.17 -0.47 1.25 5.08 -1.92 -0.29 114.58 119.15 3ise h GLU 147 Ca 0.28 -0.20 0.09 0.00 -1.00 0.00 0.00 59.36 58.52 3ise h GLU 147 Cb 0.08 0.06 -0.10 0.00 0.50 0.00 0.00 28.75 29.30 3ise h GLU 147 CO -0.13 0.97 -0.33 -0.91 -1.00 0.00 0.00 179.01 177.61 3ise h ASN 148 N -0.54 -1.10 -0.51 1.42 2.35 -1.78 0.66 115.58 116.09 3ise h ASN 148 Ca -0.04 0.20 0.08 0.00 -0.55 0.00 0.00 56.30 56.00 3ise h ASN 148 Cb 1.08 0.53 -0.07 0.00 0.05 0.00 0.00 38.32 39.91 3ise h ASN 148 CO 0.06 -0.31 0.12 0.22 -1.65 0.00 0.00 177.43 175.87 3ise h TYR 149 N -0.21 0.20 -0.39 1.19 3.20 -1.16 0.15 116.97 119.95 3ise h TYR 149 Ca 0.20 0.03 -0.10 0.00 3.14 0.00 0.00 58.73 61.99 3ise h TYR 149 Cb 0.54 -0.01 -0.02 0.00 1.54 0.00 0.00 36.73 38.78 3ise h TYR 149 CO -0.57 0.02 -0.18 -0.07 -1.64 0.00 0.00 178.16 175.72 3ise h LEU 150 N 0.27 0.73 -0.03 2.82 3.38 -0.09 -2.83 115.31 119.57 3ise h LEU 150 Ca 0.25 -0.24 0.03 0.00 0.09 0.00 0.00 57.88 58.01 3ise h LEU 150 Cb 0.33 -0.20 -0.03 0.00 0.09 0.00 0.00 40.66 40.84 3ise h LEU 150 CO -0.31 0.91 -0.15 -0.61 0.09 0.00 0.00 178.44 178.36 3ise h GLN 151 N 0.65 -0.23 0.00 1.13 4.15 0.13 -1.74 115.11 119.19 3ise h GLN 151 Ca 0.10 0.02 0.00 0.00 0.77 0.00 0.00 58.65 59.54 3ise h GLN 151 Cb 0.66 0.05 0.00 0.00 0.21 0.00 0.00 27.48 28.40 3ise h GLN 151 CO 0.05 -0.16 0.00 0.43 -1.93 0.00 0.00 178.83 177.22 3ise n SER 152 N -5.29 0.00 -0.23 -0.69 7.64 0.43 -2.25 113.62 113.23 3ise n SER 152 Ca -0.05 0.38 0.04 0.00 1.01 0.00 0.00 58.87 60.26 3ise n SER 152 Cb 0.21 -0.38 0.09 0.00 -1.01 0.00 0.00 64.21 63.11 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 -1.38 0.19 -0.03 1.43 8.25 -0.67 -4.68 115.22 118.32 3ise n HIS 153 Ca 0.00 -0.65 -0.15 0.00 -0.26 0.00 0.00 57.72 56.66 3ise n HIS 153 Cb 0.00 -0.10 -0.09 0.00 1.12 0.00 0.00 29.99 30.92 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 0.58 0.35 -6.33 -0.41 2.07 -1.32 -2.13 114.93 107.74 3ise h MET 154 Ca 0.00 -0.29 -0.63 0.00 -2.07 0.00 0.00 59.70 56.71 3ise h MET 154 Cb 0.76 0.06 -0.11 0.00 -1.87 0.00 0.00 31.60 30.43 3ise h MET 154 CO 0.02 0.93 -0.65 -1.01 1.07 0.00 0.00 176.91 177.27 3ise s HIS 155 N -3.62 2.99 -2.23 -0.22 3.76 -1.26 -2.50 115.29 112.20 3ise s HIS 155 Ca -0.14 -0.04 0.30 0.00 -0.15 0.00 0.00 55.06 55.03 3ise s HIS 155 Cb 0.04 -1.51 1.52 0.00 1.11 0.00 0.00 32.58 33.73 3ise s HIS 155 CO 0.78 0.49 2.01 0.39 -0.85 0.00 0.00 174.74 177.56