#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ise h LYS 2 N 0.00 0.17 -6.60 2.12 2.10 -1.93 -3.43 116.57 109.00 3ise h LYS 2 Ca 0.00 -0.01 -0.59 0.00 -2.00 0.00 0.00 60.65 58.05 3ise h LYS 2 Cb 0.00 -0.04 0.10 0.00 -0.90 0.00 0.00 32.23 31.40 3ise h LYS 2 CO 0.00 0.11 0.37 0.41 -2.00 0.00 0.00 179.45 178.35 3ise n GLY 3 N -1.56 0.28 3.68 0.07 0.00 -0.72 -4.93 105.19 102.00 3ise n GLY 3 Ca 0.32 0.36 -0.42 0.00 0.00 0.00 0.00 46.02 46.28 3ise n GLY 3 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 3ise s ASP 4 N -0.28 6.90 0.16 1.61 2.15 -1.26 -4.94 116.67 121.01 3ise s ASP 4 Ca 0.60 1.93 -0.17 0.00 0.43 0.00 0.00 52.55 55.33 3ise s ASP 4 Cb -0.65 -2.55 0.07 0.00 -0.30 0.00 0.00 42.92 39.49 3ise s ASP 4 CO 0.59 -0.73 1.69 0.50 -0.17 0.00 0.00 175.17 177.05 3ise h LYS 5 N 8.09 0.03 -0.14 4.34 3.64 -1.94 -0.51 116.57 130.09 3ise h LYS 5 Ca -0.34 -0.00 -0.12 0.00 -1.27 0.00 0.00 60.65 58.92 3ise h LYS 5 Cb 1.15 -0.01 -0.01 0.00 -0.41 0.00 0.00 32.23 32.95 3ise h LYS 5 CO 0.93 0.02 -0.43 0.87 -2.27 0.00 0.00 179.45 178.57 3ise h LYS 6 N 0.04 0.33 0.13 1.90 1.57 -2.00 -1.92 116.57 116.62 3ise h LYS 6 Ca 0.17 -0.17 0.01 0.00 -1.87 0.00 0.00 60.65 58.79 3ise h LYS 6 Cb 0.25 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 32.54 3ise h LYS 6 CO -0.33 0.70 -0.18 0.28 -0.57 0.00 0.00 179.45 179.36 3ise h VAL 7 N 0.27 0.60 -0.99 0.50 2.07 -1.55 -1.83 116.25 115.32 3ise h VAL 7 Ca 0.02 0.00 0.13 0.00 0.82 0.00 0.00 66.70 67.67 3ise h VAL 7 Cb 0.88 0.60 -0.09 0.00 -1.52 0.00 0.00 31.29 31.16 3ise h VAL 7 CO 0.07 0.00 0.63 0.40 0.02 0.00 0.00 177.57 178.69 3ise h ILE 8 N -0.35 0.89 -0.27 4.57 2.04 -0.97 0.28 117.51 123.69 3ise h ILE 8 Ca 0.02 -0.32 -0.01 0.00 1.00 0.00 0.00 64.86 65.54 3ise h ILE 8 Cb 0.36 -0.14 -0.01 0.00 -0.74 0.00 0.00 36.82 36.29 3ise h ILE 8 CO -0.08 0.17 0.13 1.56 0.00 0.00 0.00 178.15 179.93 3ise h GLN 9 N 0.94 0.39 -0.02 2.37 4.20 -1.02 -0.56 115.11 121.41 3ise h GLN 9 Ca 0.50 -0.06 0.02 0.00 0.06 0.00 0.00 58.65 59.18 3ise h GLN 9 Cb 0.56 -0.07 -0.02 0.00 0.30 0.00 0.00 27.48 28.24 3ise h GLN 9 CO -0.27 0.37 -0.10 0.45 -0.67 0.00 0.00 178.83 178.61 3ise h HIS 10 N 0.30 -0.25 -0.22 2.96 3.86 -0.46 -1.34 115.15 119.99 3ise h HIS 10 Ca 0.09 0.01 0.06 0.00 -1.16 0.00 0.00 60.37 59.37 3ise h HIS 10 Cb 0.11 0.12 -0.06 0.00 1.06 0.00 0.00 27.41 28.64 3ise h HIS 10 CO -0.02 -0.15 -0.18 -0.07 0.86 0.00 0.00 177.93 178.37 3ise h LEU 11 N -0.16 -0.57 -1.43 2.43 3.38 -0.20 -0.59 115.31 118.16 3ise h LEU 11 Ca 0.05 0.11 0.09 0.00 0.09 0.00 0.00 57.88 58.22 3ise h LEU 11 Cb 0.22 0.28 -0.05 0.00 0.09 0.00 0.00 40.66 41.21 3ise h LEU 11 CO -0.12 -0.22 0.48 0.78 0.09 0.00 0.00 178.44 179.45 3ise h ASN 12 N -0.18 0.58 -0.17 -0.43 2.35 -1.04 0.32 115.58 117.01 3ise h ASN 12 Ca 0.13 0.01 -0.02 0.00 -0.55 0.00 0.00 56.30 55.87 3ise h ASN 12 Cb 0.37 -0.11 -0.01 0.00 0.05 0.00 0.00 38.32 38.63 3ise h ASN 12 CO -0.33 0.36 0.02 0.50 -1.65 0.00 0.00 177.43 176.32 3ise h LYS 13 N 0.65 0.29 -0.30 0.81 3.64 0.00 0.81 116.57 122.48 3ise h LYS 13 Ca 0.33 -0.08 0.03 0.00 -1.27 0.00 0.00 60.65 59.65 3ise h LYS 13 Cb 0.42 -0.03 -0.03 0.00 -0.41 0.00 0.00 32.23 32.18 3ise h LYS 13 CO -0.11 0.48 0.13 0.82 -2.27 0.00 0.00 179.45 178.49 3ise h ILE 14 N 0.07 0.95 -1.01 2.00 1.08 -0.49 -0.54 117.51 119.57 3ise h ILE 14 Ca 0.05 -0.09 0.18 0.00 -0.39 0.00 0.00 64.86 64.61 3ise h ILE 14 Cb 0.33 0.65 -0.10 0.00 -3.07 0.00 0.00 36.82 34.63 3ise h ILE 14 CO 0.01 0.05 0.62 0.25 -0.69 0.00 0.00 178.15 178.38 3ise h LEU 15 N 0.27 0.81 -0.41 1.44 5.85 -0.26 0.19 115.31 123.21 3ise h LEU 15 Ca 0.13 0.09 -0.02 0.00 0.84 0.00 0.00 57.88 58.92 3ise h LEU 15 Cb 0.07 -0.06 -0.02 0.00 0.37 0.00 0.00 40.66 41.03 3ise h LEU 15 CO -0.11 0.31 0.18 1.23 -0.34 0.00 0.00 178.44 179.71 3ise h GLY 16 N 0.80 0.64 1.47 3.75 0.00 0.60 -0.41 103.07 109.92 3ise h GLY 16 Ca 0.57 -0.33 -0.05 0.00 0.00 0.00 0.00 47.33 47.52 3ise h GLY 16 CO -0.36 0.31 0.09 3.43 0.00 0.00 0.00 176.54 180.00 3ise h ASN 17 N 0.51 0.62 -0.15 0.19 2.35 -0.08 -2.55 115.58 116.48 3ise h ASN 17 Ca 0.14 -0.11 -0.17 0.00 -0.55 0.00 0.00 56.30 55.62 3ise h ASN 17 Cb 0.15 -0.16 -0.00 0.00 0.05 0.00 0.00 38.32 38.35 3ise h ASN 17 CO -0.01 0.64 -0.51 -0.33 -1.65 0.00 0.00 177.43 175.56 3ise h GLU 18 N 0.65 0.73 -0.72 0.81 4.39 -0.39 -2.53 114.58 117.52 3ise h GLU 18 Ca 0.14 -0.44 -0.01 0.00 0.34 0.00 0.00 59.36 59.39 3ise h GLU 18 Cb 0.28 0.04 -0.03 0.00 -0.10 0.00 0.00 28.75 28.94 3ise h GLU 18 CO 0.00 1.06 0.40 -0.07 -1.16 0.00 0.00 179.01 179.24 3ise h LEU 19 N 0.57 0.89 0.43 1.33 3.38 -0.70 -1.20 115.31 120.00 3ise h LEU 19 Ca 0.02 -0.07 -0.02 0.00 0.09 0.00 0.00 57.88 57.90 3ise h LEU 19 Cb 1.08 -0.22 0.00 0.00 0.09 0.00 0.00 40.66 41.61 3ise h LEU 19 CO 0.11 0.71 -0.20 0.40 0.09 0.00 0.00 178.44 179.54 3ise h ILE 20 N 1.00 0.55 -0.95 1.22 2.04 -1.38 -3.07 117.51 116.92 3ise h ILE 20 Ca 0.26 -0.35 0.17 0.00 1.00 0.00 0.00 64.86 65.93 3ise h ILE 20 Cb 0.02 0.71 -0.08 0.00 -0.74 0.00 0.00 36.82 36.72 3ise h ILE 20 CO -0.04 0.06 0.60 0.00 0.00 0.00 0.00 178.15 178.77 3ise h ALA 21 N -0.32 1.79 0.45 1.87 0.00 -1.20 0.13 119.26 121.98 3ise h ALA 21 Ca -0.06 0.04 -0.01 0.00 0.00 0.00 0.00 54.91 54.88 3ise h ALA 21 Cb 0.54 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 18.20 3ise h ALA 21 CO 0.10 -0.09 -0.43 0.82 0.00 0.00 0.00 179.25 179.65 3ise h ILE 22 N 0.72 0.15 -0.41 0.00 2.04 -1.22 -1.26 117.51 117.53 3ise h ILE 22 Ca 0.51 0.00 -0.07 0.00 1.00 0.00 0.00 64.86 66.30 3ise h ILE 22 Cb 0.82 0.15 -0.01 0.00 -0.74 0.00 0.00 36.82 37.03 3ise h ILE 22 CO -0.27 0.00 -0.00 0.78 0.00 0.00 0.00 178.15 178.66 3ise h ASN 23 N -0.88 0.71 0.03 1.72 4.21 -1.25 -0.64 115.58 119.47 3ise h ASN 23 Ca -0.04 -0.31 -0.00 0.00 1.21 0.00 0.00 56.30 57.16 3ise h ASN 23 Cb 0.77 -0.19 0.00 0.00 -1.12 0.00 0.00 38.32 37.78 3ise h ASN 23 CO -0.05 0.84 -0.01 -0.61 -1.29 0.00 0.00 177.43 176.31 3ise h GLN 24 N 0.55 -0.03 -0.47 0.81 4.15 -0.79 -0.62 115.11 118.70 3ise h GLN 24 Ca 0.11 0.00 -0.06 0.00 0.77 0.00 0.00 58.65 59.48 3ise h GLN 24 Cb 0.48 0.01 -0.02 0.00 0.21 0.00 0.00 27.48 28.16 3ise h GLN 24 CO 0.02 0.07 0.05 1.88 -1.93 0.00 0.00 178.83 178.92 3ise h TYR 25 N -0.13 0.78 -0.12 3.99 0.05 -1.23 -0.48 116.97 119.83 3ise h TYR 25 Ca -0.00 -0.09 -0.02 0.00 0.05 0.00 0.00 58.73 58.66 3ise h TYR 25 Cb 0.12 -0.22 -0.00 0.00 1.01 0.00 0.00 36.73 37.63 3ise h TYR 25 CO -0.05 0.70 -0.02 0.35 -1.05 0.00 0.00 178.16 178.09 3ise h PHE 26 N 0.71 0.26 -0.66 4.88 3.04 -0.87 0.14 116.94 124.43 3ise h PHE 26 Ca 0.15 -0.05 0.04 0.00 3.98 0.00 0.00 57.97 62.09 3ise h PHE 26 Cb 0.36 -0.06 -0.05 0.00 2.56 0.00 0.00 35.95 38.76 3ise h PHE 26 CO 0.02 0.51 0.39 1.25 -2.02 0.00 0.00 178.31 178.46 3ise h LEU 27 N -0.07 0.62 -0.69 0.59 5.85 -0.98 -2.08 115.31 118.55 3ise h LEU 27 Ca 0.03 0.01 -0.04 0.00 0.84 0.00 0.00 57.88 58.73 3ise h LEU 27 Cb 0.42 -0.11 -0.03 0.00 0.37 0.00 0.00 40.66 41.31 3ise h LEU 27 CO 0.01 0.41 0.29 0.45 -0.34 0.00 0.00 178.44 179.26 3ise h HIS 28 N 0.75 1.05 0.00 1.25 3.86 -0.77 -0.84 115.15 120.45 3ise h HIS 28 Ca 0.28 -0.07 0.03 0.00 -1.16 0.00 0.00 60.37 59.45 3ise h HIS 28 Cb 0.10 -0.32 -0.06 0.00 1.06 0.00 0.00 27.41 28.20 3ise h HIS 28 CO -0.06 0.81 -0.43 1.03 0.86 0.00 0.00 177.93 180.14 3ise h SER 29 N 0.99 -1.31 -0.08 2.45 0.87 -0.27 -1.26 113.55 114.94 3ise h SER 29 Ca 0.23 0.16 -0.04 0.00 -1.23 0.00 0.00 61.79 60.91 3ise h SER 29 Cb 0.20 0.51 -0.01 0.00 -0.44 0.00 0.00 62.40 62.65 3ise h SER 29 CO -0.02 -0.46 -0.05 0.03 -0.53 0.00 0.00 176.83 175.80 3ise h ARG 30 N -0.58 0.30 -0.35 2.24 -0.00 -1.11 -0.01 114.38 114.87 3ise h ARG 30 Ca 0.04 -0.06 -0.10 0.00 -0.50 0.00 0.00 59.98 59.37 3ise h ARG 30 Cb 0.66 -0.05 -0.02 0.00 0.00 0.00 0.00 29.97 30.57 3ise h ARG 30 CO -0.32 0.37 -0.18 0.52 0.00 0.00 0.00 179.97 180.36 3ise h MET 31 N 0.29 0.65 -0.12 0.04 2.86 -0.89 -1.10 114.93 116.66 3ise h MET 31 Ca 0.07 -0.23 -0.19 0.00 -2.06 0.00 0.00 59.70 57.28 3ise h MET 31 Cb 0.28 -0.05 -0.00 0.00 0.06 0.00 0.00 31.60 31.89 3ise h MET 31 CO 0.01 0.80 -0.70 -1.49 1.06 0.00 0.00 176.91 176.60 3ise h TRP 32 N 0.58 0.71 -0.61 -0.22 6.55 0.11 -2.41 115.95 120.66 3ise h TRP 32 Ca 0.09 -0.30 -0.05 0.00 0.95 0.00 0.00 58.89 59.59 3ise h TRP 32 Cb 0.64 -0.12 -0.03 0.00 -0.86 0.00 0.00 29.16 28.80 3ise h TRP 32 CO 0.03 1.07 0.20 -0.91 -1.05 0.00 0.00 178.44 177.77 3ise h ASN 33 N 0.38 0.88 -0.40 -3.49 -0.26 -0.94 -0.95 115.58 110.80 3ise h ASN 33 Ca -0.03 -0.20 -0.00 0.00 -0.56 0.00 0.00 56.30 55.51 3ise h ASN 33 Cb 1.28 -0.23 -0.02 0.00 -1.06 0.00 0.00 38.32 38.29 3ise h ASN 33 CO 0.13 0.85 0.24 -0.78 -1.06 0.00 0.00 177.43 176.81 3ise h ASP 34 N 0.86 0.48 0.77 5.81 3.58 -1.11 -1.31 116.42 125.50 3ise h ASP 34 Ca 0.20 -0.02 0.00 0.00 0.42 0.00 0.00 57.03 57.63 3ise h ASP 34 Cb 0.28 -0.12 0.00 0.00 1.72 0.00 0.00 39.33 41.21 3ise h ASP 34 CO -0.01 0.37 -0.07 0.79 -2.88 0.00 0.00 179.24 177.45 3ise n TRP 35 N -4.45 0.00 -0.70 0.28 8.01 -0.92 -4.91 117.44 114.76 3ise n TRP 35 Ca 0.03 0.00 0.00 0.00 -1.31 0.00 0.00 57.50 56.22 3ise n TRP 35 Cb 0.08 -0.38 0.00 0.00 -2.01 0.00 0.00 31.31 29.00 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 0.61 3.09 6.99 0.00 -0.49 -4.97 105.19 111.84 3ise n GLY 36 Ca 0.09 -0.39 -0.43 0.00 0.00 0.00 0.00 46.02 45.29 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 6.16 0.25 0.99 4.77 -0.40 -4.47 117.00 124.29 3ise n LEU 37 Ca 0.00 -4.93 0.15 0.00 -0.03 0.00 0.00 56.01 51.20 3ise n LEU 37 Cb 0.00 -1.41 0.46 0.00 -2.33 0.00 0.00 43.42 40.14 3ise n LEU 37 CO 0.00 1.42 0.91 0.11 -1.33 0.00 0.00 177.39 178.50 3ise h LYS 38 N 5.98 0.00 0.14 3.23 1.57 -0.73 -1.39 116.57 125.37 3ise h LYS 38 Ca 0.26 0.00 -0.29 0.00 -1.87 0.00 0.00 60.65 58.76 3ise h LYS 38 Cb 0.70 0.00 0.01 0.00 0.08 0.00 0.00 32.23 33.02 3ise h LYS 38 CO 1.34 0.00 -1.30 -0.09 -0.57 0.00 0.00 179.45 178.83 3ise h ARG 39 N 0.00 0.31 -0.34 3.15 2.43 -1.46 -1.50 114.38 116.97 3ise h ARG 39 Ca 0.00 -0.52 -0.07 0.00 -0.81 0.00 0.00 59.98 58.57 3ise h ARG 39 Cb 0.71 0.19 -0.01 0.00 -0.42 0.00 0.00 29.97 30.45 3ise h ARG 39 CO 0.00 1.24 -0.07 -0.07 -1.51 0.00 0.00 179.97 179.56 3ise h LEU 40 N 0.08 0.65 -0.35 3.80 3.38 -1.63 -2.55 115.31 118.69 3ise h LEU 40 Ca -0.16 -0.36 0.06 0.00 0.09 0.00 0.00 57.88 57.51 3ise h LEU 40 Cb 2.00 -0.18 -0.05 0.00 0.09 0.00 0.00 40.66 42.52 3ise h LEU 40 CO 0.21 0.85 0.03 1.23 0.09 0.00 0.00 178.44 180.86 3ise h GLY 41 N 0.43 0.37 1.51 0.83 0.00 -1.23 -2.12 103.07 102.87 3ise h GLY 41 Ca 0.09 0.01 -0.12 0.00 0.00 0.00 0.00 47.33 47.31 3ise h GLY 41 CO 0.03 -0.06 -0.35 0.00 0.00 0.00 0.00 176.54 176.17 3ise h ALA 42 N 1.28 0.93 -0.28 3.60 0.00 -1.31 -2.09 119.26 121.39 3ise h ALA 42 Ca 0.17 -0.41 -0.18 0.00 0.00 0.00 0.00 54.91 54.49 3ise h ALA 42 Cb 0.21 -0.12 -0.00 0.00 0.00 0.00 0.00 17.79 17.89 3ise h ALA 42 CO -0.25 0.62 -0.53 1.25 0.00 0.00 0.00 179.25 180.34 3ise h HIS 43 N 0.47 1.01 0.00 0.00 6.17 -1.20 -2.66 115.15 118.93 3ise h HIS 43 Ca 0.05 -0.35 -0.12 0.00 0.71 0.00 0.00 60.37 60.66 3ise h HIS 43 Cb 0.82 -0.19 -0.02 0.00 2.52 0.00 0.00 27.41 30.54 3ise h HIS 43 CO 0.03 1.16 -0.57 1.49 0.71 0.00 0.00 177.93 180.75 3ise h GLU 44 N 0.63 0.00 -0.54 5.26 4.57 -1.38 -1.42 114.58 121.71 3ise h GLU 44 Ca 0.02 0.00 -0.03 0.00 -1.18 0.00 0.00 59.36 58.17 3ise h GLU 44 Cb 1.12 0.00 -0.02 0.00 -0.16 0.00 0.00 28.75 29.68 3ise h GLU 44 CO 0.11 0.57 0.22 -0.92 -1.18 0.00 0.00 179.01 177.81 3ise h TYR 45 N 0.00 0.82 -0.30 0.92 3.20 -1.25 -0.71 116.97 119.65 3ise h TYR 45 Ca -0.01 -0.06 -0.07 0.00 3.14 0.00 0.00 58.73 61.73 3ise h TYR 45 Cb 1.23 -0.25 -0.02 0.00 1.54 0.00 0.00 36.73 39.23 3ise h TYR 45 CO 0.00 0.67 -0.12 0.45 -1.64 0.00 0.00 178.16 177.52 3ise h HIS 46 N 0.73 0.55 -0.23 -3.82 3.86 -1.11 -1.09 115.15 114.03 3ise h HIS 46 Ca 0.18 -0.08 0.01 0.00 -1.16 0.00 0.00 60.37 59.31 3ise h HIS 46 Cb 0.20 -0.15 -0.01 0.00 1.06 0.00 0.00 27.41 28.51 3ise h HIS 46 CO 0.01 0.62 0.14 0.93 0.86 0.00 0.00 177.93 180.48 3ise h GLU 47 N 0.47 0.28 0.21 2.45 4.39 -0.91 0.46 114.58 121.92 3ise h GLU 47 Ca 0.09 -0.02 0.01 0.00 0.34 0.00 0.00 59.36 59.78 3ise h GLU 47 Cb 0.50 -0.06 -0.04 0.00 -0.10 0.00 0.00 28.75 29.04 3ise h GLU 47 CO 0.03 0.18 -0.52 1.03 -1.16 0.00 0.00 179.01 178.57 3ise h SER 48 N 0.28 -1.54 -0.78 1.42 0.87 -0.76 -2.24 113.55 110.81 3ise h SER 48 Ca 0.09 0.15 0.16 0.00 -1.23 0.00 0.00 61.79 60.97 3ise h SER 48 Cb -0.01 0.56 -0.11 0.00 -0.44 0.00 0.00 62.40 62.40 3ise h SER 48 CO -0.04 -0.58 0.29 0.40 -0.53 0.00 0.00 176.83 176.37 3ise h ILE 49 N -0.81 0.58 -0.41 2.23 1.08 -1.09 -1.46 117.51 117.62 3ise h ILE 49 Ca -0.02 -0.14 0.08 0.00 -0.39 0.00 0.00 64.86 64.40 3ise h ILE 49 Cb 0.79 0.15 -0.07 0.00 -3.07 0.00 0.00 36.82 34.62 3ise h ILE 49 CO -0.24 0.07 -0.07 0.44 -0.69 0.00 0.00 178.15 177.67 3ise h ASP 50 N 0.40 -0.31 0.03 1.72 3.32 -0.60 -1.92 116.42 119.05 3ise h ASP 50 Ca 0.45 0.11 -0.09 0.00 0.02 0.00 0.00 57.03 57.53 3ise h ASP 50 Cb 0.74 0.23 -0.01 0.00 0.22 0.00 0.00 39.33 40.50 3ise h ASP 50 CO -0.46 -0.11 -0.25 -0.33 -1.72 0.00 0.00 179.24 176.37 3ise h GLU 51 N 0.03 0.37 -0.59 3.56 4.39 -0.77 -1.82 114.58 119.75 3ise h GLU 51 Ca 0.20 -0.13 0.03 0.00 0.34 0.00 0.00 59.36 59.80 3ise h GLU 51 Cb 0.30 -0.03 -0.03 0.00 -0.10 0.00 0.00 28.75 28.89 3ise h GLU 51 CO -0.39 0.60 0.39 0.52 -1.16 0.00 0.00 179.01 178.97 3ise h MET 52 N 0.33 0.69 -0.10 2.33 2.86 -0.72 -0.63 114.93 119.69 3ise h MET 52 Ca 0.05 -0.04 -0.20 0.00 -2.06 0.00 0.00 59.70 57.45 3ise h MET 52 Cb 0.62 -0.16 0.00 0.00 0.06 0.00 0.00 31.60 32.13 3ise h MET 52 CO 0.04 0.46 -0.75 0.87 1.06 0.00 0.00 176.91 178.60 3ise h LYS 53 N 0.71 0.53 -0.59 1.72 1.57 -0.59 -2.15 116.57 117.76 3ise h LYS 53 Ca 0.24 -0.43 -0.04 0.00 -1.87 0.00 0.00 60.65 58.54 3ise h LYS 53 Cb 0.06 0.09 -0.03 0.00 0.08 0.00 0.00 32.23 32.43 3ise h LYS 53 CO -0.06 1.06 0.19 0.45 -0.57 0.00 0.00 179.45 180.52 3ise h HIS 54 N 0.36 0.91 -0.33 -1.35 3.86 -0.95 -1.59 115.15 116.06 3ise h HIS 54 Ca -0.04 -0.07 -0.02 0.00 -1.16 0.00 0.00 60.37 59.09 3ise h HIS 54 Cb 1.34 -0.27 -0.01 0.00 1.06 0.00 0.00 27.41 29.52 3ise h HIS 54 CO 0.06 0.73 0.15 0.00 0.86 0.00 0.00 177.93 179.73 3ise h ALA 55 N 1.34 0.43 -0.26 2.45 0.00 -0.96 -0.66 119.26 121.59 3ise h ALA 55 Ca 0.20 -0.11 0.00 0.00 0.00 0.00 0.00 54.91 55.00 3ise h ALA 55 Cb 0.25 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.89 3ise h ALA 55 CO -0.01 0.01 0.17 0.22 0.00 0.00 0.00 179.25 179.64 3ise h ASP 56 N 0.39 0.30 -0.62 0.00 3.58 -1.27 -1.64 116.42 117.16 3ise h ASP 56 Ca 0.11 -0.01 0.05 0.00 0.42 0.00 0.00 57.03 57.60 3ise h ASP 56 Cb 0.15 -0.07 -0.04 0.00 1.72 0.00 0.00 39.33 41.09 3ise h ASP 56 CO -0.01 0.22 0.41 0.11 -2.88 0.00 0.00 179.24 177.09 3ise h LYS 57 N 0.35 0.64 -0.00 0.28 1.79 -0.93 -2.11 116.57 116.59 3ise h LYS 57 Ca 0.09 -0.04 -0.18 0.00 -2.18 0.00 0.00 60.65 58.35 3ise h LYS 57 Cb -0.04 -0.14 -0.02 0.00 -1.58 0.00 0.00 32.23 30.45 3ise h LYS 57 CO -0.02 0.42 -0.81 -0.07 -1.08 0.00 0.00 179.45 177.90 3ise h LEU 58 N 0.66 0.14 -0.18 2.94 3.38 -0.71 -2.85 115.31 118.68 3ise h LEU 58 Ca 0.26 -0.10 -0.22 0.00 0.09 0.00 0.00 57.88 57.90 3ise h LEU 58 Cb 0.19 -0.04 0.01 0.00 0.09 0.00 0.00 40.66 40.90 3ise h LEU 58 CO -0.07 0.88 -0.78 0.40 0.09 0.00 0.00 178.44 178.96 3ise h ILE 59 N 0.06 1.28 -0.38 1.22 2.04 -0.77 -2.37 117.51 118.59 3ise h ILE 59 Ca -0.02 -1.98 -0.08 0.00 1.00 0.00 0.00 64.86 63.77 3ise h ILE 59 Cb 1.41 1.99 -0.02 0.00 -0.74 0.00 0.00 36.82 39.46 3ise h ILE 59 CO 0.11 0.63 -0.10 -0.33 0.00 0.00 0.00 178.15 178.46 3ise h GLU 60 N 0.53 0.66 -0.06 2.37 5.08 -1.43 -1.26 114.58 120.48 3ise h GLU 60 Ca -0.05 -0.20 -0.01 0.00 -1.00 0.00 0.00 59.36 58.10 3ise h GLU 60 Cb 1.41 -0.06 -0.00 0.00 0.50 0.00 0.00 28.75 30.59 3ise h GLU 60 CO 0.16 0.75 0.00 -0.09 -1.00 0.00 0.00 179.01 178.83 3ise h ARG 61 N 0.61 0.11 -0.30 2.33 9.65 -1.42 0.24 114.38 125.60 3ise h ARG 61 Ca 0.11 -0.03 -0.00 0.00 -1.10 0.00 0.00 59.98 58.95 3ise h ARG 61 Cb 0.53 -0.01 -0.01 0.00 -1.39 0.00 0.00 29.97 29.09 3ise h ARG 61 CO 0.03 0.38 0.17 0.82 2.80 0.00 0.00 179.97 184.17 3ise h ILE 62 N -0.18 1.12 -0.91 1.20 2.04 -1.21 0.25 117.51 119.82 3ise h ILE 62 Ca 0.02 -0.29 0.00 0.00 1.00 0.00 0.00 64.86 65.59 3ise h ILE 62 Cb 0.33 0.77 -0.04 0.00 -0.74 0.00 0.00 36.82 37.14 3ise h ILE 62 CO 0.00 0.12 0.58 -0.07 0.00 0.00 0.00 178.15 178.78 3ise h LEU 63 N 0.37 1.07 -1.30 1.44 4.07 -1.15 -0.83 115.31 118.97 3ise h LEU 63 Ca 0.11 -0.05 -0.00 0.00 0.08 0.00 0.00 57.88 58.01 3ise h LEU 63 Cb 0.04 -0.27 -0.03 0.00 1.08 0.00 0.00 40.66 41.48 3ise h LEU 63 CO -0.02 0.80 0.37 0.15 -1.08 0.00 0.00 178.44 178.67 3ise h PHE 64 N 1.25 0.82 -0.13 1.13 3.57 0.19 -0.51 116.94 123.25 3ise h PHE 64 Ca 0.33 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.83 3ise h PHE 64 Cb -0.10 -0.27 0.00 0.00 2.79 0.00 0.00 35.95 38.37 3ise h PHE 64 CO -0.00 0.55 0.00 1.28 -2.23 0.00 0.00 178.31 177.91 3ise n LEU 65 N -4.41 1.34 -2.23 0.59 4.77 -0.03 -4.87 117.00 112.17 3ise n LEU 65 Ca 0.06 -0.68 -0.20 0.00 -0.03 0.00 0.00 56.01 55.17 3ise n LEU 65 Cb 0.07 -0.32 -0.03 0.00 -2.33 0.00 0.00 43.42 40.82 3ise n LEU 65 CO 0.37 0.26 -0.24 -0.62 -1.33 0.00 0.00 177.39 175.82 3ise n GLU 66 N 0.02 -1.68 -2.78 3.23 1.02 -0.20 -1.76 120.64 118.48 3ise n GLU 66 Ca 0.05 1.01 -0.22 0.00 -0.02 0.00 0.00 57.16 57.99 3ise n GLU 66 Cb 0.28 -5.61 0.09 0.00 -0.02 0.00 0.00 31.44 26.17 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 -2.18 1.75 -0.31 0.62 0.00 -0.42 -4.74 107.32 102.05 3ise s GLY 67 Ca 0.00 -1.90 -0.07 0.00 0.00 0.00 0.00 44.72 42.75 3ise s GLY 67 CO 0.00 -1.39 0.10 1.08 0.00 0.00 0.00 173.10 172.89 3ise s LEU 68 N -4.92 4.00 0.36 0.66 1.43 -1.26 -4.27 118.68 114.67 3ise s LEU 68 Ca 0.64 -0.79 -0.28 0.00 -1.03 0.00 0.00 54.13 52.67 3ise s LEU 68 Cb -0.06 -1.89 -0.10 0.00 0.03 0.00 0.00 46.19 44.17 3ise s LEU 68 CO 0.42 -0.23 1.31 -2.84 0.23 0.00 0.00 176.35 175.24 3ise s PRO 69 N 1.49 4.20 -0.39 1.29 0.02 -1.26 -4.97 135.00 135.39 3ise s PRO 69 Ca 0.02 2.20 -0.04 0.00 0.02 0.00 0.00 61.00 63.20 3ise s PRO 69 Cb -0.18 -2.95 0.09 0.00 0.02 0.00 0.00 34.50 31.49 3ise s PRO 69 CO 0.03 -0.31 0.18 1.21 -0.33 0.00 0.00 177.00 177.78 3ise s ASN 70 N -0.57 5.26 -0.01 2.53 2.47 -1.26 -4.90 114.94 118.46 3ise s ASN 70 Ca 0.52 -1.82 0.22 0.00 0.42 0.00 0.00 52.86 52.21 3ise s ASN 70 Cb -0.39 -1.84 0.65 0.00 -1.45 0.00 0.00 41.25 38.22 3ise s ASN 70 CO 0.52 -0.50 1.55 0.18 -3.72 0.00 0.00 177.10 175.13 3ise n LEU 71 N 4.66 4.02 0.10 3.21 4.32 -1.26 -4.53 117.00 127.51 3ise n LEU 71 Ca -0.05 -2.03 -0.24 0.00 -0.02 0.00 0.00 56.01 53.67 3ise n LEU 71 Cb 0.42 -0.50 -0.15 0.00 -1.62 0.00 0.00 43.42 41.57 3ise n LEU 71 CO 0.33 0.98 -0.43 -0.61 -1.22 0.00 0.00 177.39 176.44 3ise h GLN 72 N 4.28 0.44 -5.49 3.23 5.75 -2.02 -3.45 115.11 117.85 3ise h GLN 72 Ca 0.00 -0.75 -0.61 0.00 -0.15 0.00 0.00 58.65 57.14 3ise h GLN 72 Cb 1.02 0.28 -0.11 0.00 1.07 0.00 0.00 27.48 29.74 3ise h GLN 72 CO 0.02 1.36 0.12 -0.51 -2.65 0.00 0.00 178.83 177.16 3ise s ASP 73 N -7.39 6.55 -0.33 -0.69 1.01 -1.26 -5.00 116.67 109.56 3ise s ASP 73 Ca -0.14 0.68 0.03 0.00 0.71 0.00 0.00 52.55 53.83 3ise s ASP 73 Cb 0.05 -2.32 0.10 0.00 1.01 0.00 0.00 42.92 41.75 3ise s ASP 73 CO 0.88 -0.34 0.04 -0.22 0.21 0.00 0.00 175.17 175.74 3ise s LEU 74 N 2.40 4.38 0.00 1.23 2.96 -1.26 -4.92 118.68 123.47 3ise s LEU 74 Ca 0.25 -2.04 -0.10 0.00 -0.22 0.00 0.00 54.13 52.02 3ise s LEU 74 Cb -0.16 -1.53 0.15 0.00 0.50 0.00 0.00 46.19 45.15 3ise s LEU 74 CO 0.09 -0.37 0.34 0.61 -1.32 0.00 0.00 176.35 175.69 3ise n GLY 75 N 4.33 -3.50 3.68 7.98 0.00 -1.26 -4.90 105.19 111.52 3ise n GLY 75 Ca 0.02 -1.15 -0.42 0.00 0.00 0.00 0.00 46.02 44.47 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 -3.62 4.30 0.30 1.61 2.47 -1.26 -4.94 119.74 118.59 3ise s LYS 76 Ca 0.26 1.79 -0.28 0.00 -1.56 0.00 0.00 55.97 56.18 3ise s LYS 76 Cb -0.05 -3.62 -0.09 0.00 -1.46 0.00 0.00 37.83 32.61 3ise s LYS 76 CO 0.22 -0.56 1.03 -0.51 0.16 0.00 0.00 175.35 175.69 3ise s LEU 77 N 2.60 4.48 -0.74 5.43 1.02 -1.26 -5.03 118.68 125.18 3ise s LEU 77 Ca 0.59 2.09 -0.07 0.00 0.02 0.00 0.00 54.13 56.76 3ise s LEU 77 Cb -0.27 -3.77 0.19 0.00 0.02 0.00 0.00 46.19 42.36 3ise s LEU 77 CO 0.22 -0.12 0.61 -0.76 0.02 0.00 0.00 176.35 176.33 3ise s LEU 78 N -1.67 5.83 -0.24 1.79 1.43 -1.26 -5.06 118.68 119.50 3ise s LEU 78 Ca 0.47 -2.92 -0.17 0.00 -1.03 0.00 0.00 54.13 50.48 3ise s LEU 78 Cb -0.27 -1.99 -0.03 0.00 0.03 0.00 0.00 46.19 43.92 3ise s LEU 78 CO 0.34 -0.42 0.45 -0.63 0.23 0.00 0.00 176.35 176.33 3ise s ILE 79 N -0.17 5.13 0.74 -0.59 -1.09 -1.26 -4.70 121.20 119.27 3ise s ILE 79 Ca 0.19 0.77 -0.10 0.00 -2.23 0.00 0.00 60.65 59.28 3ise s ILE 79 Cb -0.15 -3.77 0.05 0.00 -1.58 0.00 0.00 42.46 37.01 3ise s ILE 79 CO -0.06 0.16 1.10 -0.83 -1.23 0.00 0.00 174.94 174.08 3ise s GLY 80 N 1.38 1.62 -0.01 6.18 0.00 -1.26 -4.98 107.32 110.25 3ise s GLY 80 Ca 0.20 -0.62 0.18 0.00 0.00 0.00 0.00 44.72 44.47 3ise s GLY 80 CO 0.09 -0.20 0.63 1.18 0.00 0.00 0.00 173.10 174.80 3ise n GLU 81 N -3.10 0.97 -4.16 2.90 1.02 -1.26 -4.82 120.64 112.18 3ise n GLU 81 Ca 0.07 -0.06 -0.14 0.00 -0.02 0.00 0.00 57.16 57.01 3ise n GLU 81 Cb 0.60 -1.37 -0.07 0.00 -0.02 0.00 0.00 31.44 30.58 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 -3.15 0.75 0.25 1.62 2.20 -1.26 -5.05 114.94 110.30 3ise s ASN 82 Ca 0.02 -1.45 -0.03 0.00 -0.94 0.00 0.00 52.86 50.45 3ise s ASN 82 Cb 0.13 0.54 0.51 0.00 -2.00 0.00 0.00 41.25 40.43 3ise s ASN 82 CO 0.73 -1.07 1.68 0.74 -2.94 0.00 0.00 177.10 176.25 3ise h THR 83 N 2.29 0.50 -0.57 0.54 2.02 -1.99 -0.66 112.91 115.04 3ise h THR 83 Ca -0.29 -0.10 -0.06 0.00 0.77 0.00 0.00 66.41 66.73 3ise h THR 83 Cb 1.24 0.18 -0.02 0.00 -1.74 0.00 0.00 68.15 67.81 3ise h THR 83 CO 0.42 0.05 0.11 -0.61 0.37 0.00 0.00 175.52 175.86 3ise h GLN 84 N 0.29 0.93 -0.00 6.66 4.15 -2.00 -2.16 115.11 122.97 3ise h GLN 84 Ca 0.44 -0.24 -0.16 0.00 0.77 0.00 0.00 58.65 59.47 3ise h GLN 84 Cb 0.78 -0.11 -0.02 0.00 0.21 0.00 0.00 27.48 28.33 3ise h GLN 84 CO -0.52 0.88 -0.75 0.93 -1.93 0.00 0.00 178.83 177.44 3ise h GLU 85 N 0.83 0.01 0.26 1.69 5.08 -1.82 -2.12 114.58 118.50 3ise h GLU 85 Ca 0.17 -0.01 -0.01 0.00 -1.00 0.00 0.00 59.36 58.52 3ise h GLU 85 Cb 0.39 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.64 3ise h GLU 85 CO 0.01 0.75 -0.13 0.52 -1.00 0.00 0.00 179.01 179.16 3ise h MET 86 N 0.00 -0.34 -0.78 2.33 2.86 -0.93 0.20 114.93 118.27 3ise h MET 86 Ca -0.01 0.02 0.14 0.00 -2.06 0.00 0.00 59.70 57.80 3ise h MET 86 Cb 1.33 0.08 -0.10 0.00 0.06 0.00 0.00 31.60 32.97 3ise h MET 86 CO 0.10 -0.03 0.33 -0.07 1.06 0.00 0.00 176.91 178.30 3ise h LEU 87 N -0.68 0.33 -0.56 1.22 3.38 -1.42 -1.45 115.31 116.14 3ise h LEU 87 Ca -0.04 0.11 -0.09 0.00 0.09 0.00 0.00 57.88 57.95 3ise h LEU 87 Cb 0.47 0.07 -0.02 0.00 0.09 0.00 0.00 40.66 41.27 3ise h LEU 87 CO 0.06 0.13 0.00 -0.61 0.09 0.00 0.00 178.44 178.11 3ise h GLN 88 N 0.48 0.99 -0.77 1.13 5.75 -1.20 -1.01 115.11 120.48 3ise h GLN 88 Ca 0.43 -0.32 -0.02 0.00 -0.15 0.00 0.00 58.65 58.60 3ise h GLN 88 Cb 0.64 -0.09 -0.04 0.00 1.07 0.00 0.00 27.48 29.07 3ise h GLN 88 CO -0.40 0.99 0.42 0.00 -2.65 0.00 0.00 178.83 177.19 3ise h ASP 90 N 1.07 1.00 -0.34 0.00 3.32 -1.19 -2.11 116.42 118.17 3ise h ASP 90 Ca 0.27 -0.07 -0.00 0.00 0.02 0.00 0.00 57.03 57.25 3ise h ASP 90 Cb 0.04 -0.25 -0.02 0.00 0.22 0.00 0.00 39.33 39.32 3ise h ASP 90 CO -0.04 0.77 0.20 0.25 -1.72 0.00 0.00 179.24 178.70 3ise h LEU 91 N 1.14 0.41 -1.45 1.55 5.85 -0.12 -1.71 115.31 120.98 3ise h LEU 91 Ca 0.30 -0.07 -0.06 0.00 0.84 0.00 0.00 57.88 58.89 3ise h LEU 91 Cb -0.04 -0.11 -0.01 0.00 0.37 0.00 0.00 40.66 40.87 3ise h LEU 91 CO -0.06 0.36 -0.27 0.78 -0.34 0.00 0.00 178.44 178.91 3ise h ASN 92 N 0.43 0.00 -0.10 1.25 2.35 -0.46 -2.05 115.58 117.00 3ise h ASN 92 Ca 0.12 0.00 -0.21 0.00 -0.55 0.00 0.00 56.30 55.66 3ise h ASN 92 Cb 0.03 0.00 0.01 0.00 0.05 0.00 0.00 38.32 38.41 3ise h ASN 92 CO -0.02 0.27 -0.73 0.25 -1.65 0.00 0.00 177.43 175.56 3ise h LEU 93 N 0.00 0.87 -0.58 1.61 5.85 -1.07 -2.73 115.31 119.26 3ise h LEU 93 Ca -0.00 -0.55 -0.11 0.00 0.84 0.00 0.00 57.88 58.06 3ise h LEU 93 Cb 0.49 -0.26 -0.02 0.00 0.37 0.00 0.00 40.66 41.25 3ise h LEU 93 CO 0.04 1.34 -0.09 -0.33 -0.34 0.00 0.00 178.44 179.05 3ise h GLU 94 N 0.52 1.03 -0.40 1.25 4.39 -0.89 0.28 114.58 120.76 3ise h GLU 94 Ca -0.04 -0.37 -0.07 0.00 0.34 0.00 0.00 59.36 59.22 3ise h GLU 94 Cb 1.34 -0.07 -0.02 0.00 -0.10 0.00 0.00 28.75 29.90 3ise h GLU 94 CO 0.15 1.06 -0.06 -0.07 -1.16 0.00 0.00 179.01 178.93 3ise h LEU 95 N 0.92 0.66 0.04 1.33 3.38 -1.42 0.33 115.31 120.54 3ise h LEU 95 Ca 0.15 -0.17 -0.00 0.00 0.09 0.00 0.00 57.88 57.95 3ise h LEU 95 Cb 0.66 -0.17 0.00 0.00 0.09 0.00 0.00 40.66 41.23 3ise h LEU 95 CO 0.05 0.77 -0.02 0.50 0.09 0.00 0.00 178.44 179.82 3ise h LYS 96 N 0.63 -0.05 -0.58 1.13 1.63 -1.31 -2.56 116.57 115.46 3ise h LYS 96 Ca 0.12 0.00 0.12 0.00 -0.85 0.00 0.00 60.65 60.04 3ise h LYS 96 Cb 0.48 0.01 -0.11 0.00 -0.60 0.00 0.00 32.23 32.01 3ise h LYS 96 CO 0.03 0.52 -0.17 0.00 -3.45 0.00 0.00 179.45 176.38 3ise h ALA 97 N 0.20 0.32 -0.46 5.00 0.00 -0.34 -2.43 119.26 121.55 3ise h ALA 97 Ca -0.01 0.22 0.01 0.00 0.00 0.00 0.00 54.91 55.13 3ise h ALA 97 Cb 0.60 0.49 -0.03 0.00 0.00 0.00 0.00 17.79 18.86 3ise h ALA 97 CO 0.01 -0.47 0.30 1.15 0.00 0.00 0.00 179.25 180.24 3ise h THR 98 N -0.03 1.10 -0.30 0.00 2.02 -0.37 -2.43 112.91 112.89 3ise h THR 98 Ca 0.27 -0.21 0.06 0.00 0.77 0.00 0.00 66.41 67.30 3ise h THR 98 Cb 0.45 0.44 -0.05 0.00 -1.74 0.00 0.00 68.15 67.25 3ise h THR 98 CO -0.61 0.11 -0.03 0.50 0.37 0.00 0.00 175.52 175.86 3ise h LYS 99 N 0.61 0.05 -0.64 6.66 3.64 -1.14 -2.60 116.57 123.14 3ise h LYS 99 Ca 0.17 -0.00 -0.03 0.00 -1.27 0.00 0.00 60.65 59.52 3ise h LYS 99 Cb -0.05 -0.01 -0.03 0.00 -0.41 0.00 0.00 32.23 31.73 3ise h LYS 99 CO -0.05 0.03 0.27 -0.44 -2.27 0.00 0.00 179.45 176.99 3ise h ASP 100 N 0.05 0.84 -0.55 4.20 3.32 -1.10 -1.87 116.42 121.31 3ise h ASP 100 Ca 0.15 -0.11 0.03 0.00 0.02 0.00 0.00 57.03 57.12 3ise h ASP 100 Cb 0.21 -0.22 -0.04 0.00 0.22 0.00 0.00 39.33 39.50 3ise h ASP 100 CO -0.27 0.74 0.33 0.25 -1.72 0.00 0.00 179.24 178.57 3ise h LEU 101 N 0.91 0.53 -0.74 1.55 5.85 -1.38 -0.78 115.31 121.25 3ise h LEU 101 Ca 0.22 0.01 -0.08 0.00 0.84 0.00 0.00 57.88 58.87 3ise h LEU 101 Cb 0.15 -0.11 -0.03 0.00 0.37 0.00 0.00 40.66 41.05 3ise h LEU 101 CO -0.02 0.37 0.08 0.03 -0.34 0.00 0.00 178.44 178.56 3ise h ARG 102 N 0.65 1.05 -0.05 1.25 3.08 -1.04 -1.00 114.38 118.31 3ise h ARG 102 Ca 0.22 -0.28 -0.11 0.00 0.07 0.00 0.00 59.98 59.89 3ise h ARG 102 Cb 0.03 -0.12 -0.01 0.00 0.08 0.00 0.00 29.97 29.95 3ise h ARG 102 CO -0.10 0.97 -0.45 0.93 -1.07 0.00 0.00 179.97 180.25 3ise h GLU 103 N 0.98 0.12 -0.09 0.04 5.08 -0.83 -2.54 114.58 117.35 3ise h GLU 103 Ca 0.19 -0.06 -0.19 0.00 -1.00 0.00 0.00 59.36 58.31 3ise h GLU 103 Cb 0.45 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.69 3ise h GLU 103 CO 0.01 0.55 -0.72 0.00 -1.00 0.00 0.00 179.01 177.86 3ise h ALA 104 N 1.44 0.58 -0.36 3.43 0.00 -0.84 -2.82 119.26 120.70 3ise h ALA 104 Ca 0.01 -0.60 -0.06 0.00 0.00 0.00 0.00 54.91 54.26 3ise h ALA 104 Cb 0.84 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.56 3ise h ALA 104 CO 0.06 0.75 -0.01 0.82 0.00 0.00 0.00 179.25 180.88 3ise h ILE 105 N 0.30 1.26 -0.67 0.00 2.04 -1.11 -0.43 117.51 118.91 3ise h ILE 105 Ca -0.03 -1.00 0.08 0.00 1.00 0.00 0.00 64.86 64.91 3ise h ILE 105 Cb 1.30 1.20 -0.06 0.00 -0.74 0.00 0.00 36.82 38.51 3ise h ILE 105 CO 0.13 0.33 0.34 0.58 0.00 0.00 0.00 178.15 179.53 3ise h VAL 106 N 0.45 0.90 -0.30 1.67 2.07 -1.42 -1.09 116.25 118.52 3ise h VAL 106 Ca 0.10 -0.21 -0.13 0.00 0.82 0.00 0.00 66.70 67.28 3ise h VAL 106 Cb 0.47 0.24 -0.00 0.00 -1.52 0.00 0.00 31.29 30.47 3ise h VAL 106 CO 0.02 0.11 -0.32 -0.74 0.02 0.00 0.00 177.57 176.66 3ise h HIS 107 N 0.61 0.91 -0.91 1.57 -0.00 -1.26 -2.12 115.15 113.95 3ise h HIS 107 Ca 0.31 -0.28 0.07 0.00 -0.00 0.00 0.00 60.37 60.48 3ise h HIS 107 Cb 0.28 -0.19 -0.06 0.00 -0.00 0.00 0.00 27.41 27.44 3ise h HIS 107 CO -0.10 1.04 0.59 0.00 -0.00 0.00 0.00 177.93 179.46 3ise h GLU 109 N 1.00 0.97 -0.14 0.00 4.57 -1.10 0.44 114.58 120.32 3ise h GLU 109 Ca 0.40 -0.42 -0.11 0.00 -1.18 0.00 0.00 59.36 58.05 3ise h GLU 109 Cb 0.25 -0.03 -0.01 0.00 -0.16 0.00 0.00 28.75 28.80 3ise h GLU 109 CO -0.16 1.09 -0.40 0.37 -1.18 0.00 0.00 179.01 178.72 3ise h GLN 110 N 0.84 0.31 -0.59 1.92 4.15 -0.60 -2.61 115.11 118.53 3ise h GLN 110 Ca 0.11 -0.15 0.00 0.00 0.77 0.00 0.00 58.65 59.38 3ise h GLN 110 Cb 0.79 -0.00 0.00 0.00 0.21 0.00 0.00 27.48 28.48 3ise h GLN 110 CO 0.07 0.67 0.00 1.33 -1.93 0.00 0.00 178.83 178.97 3ise n VAL 111 N -4.03 1.01 -2.63 2.39 0.24 -0.91 -4.97 118.33 109.44 3ise n VAL 111 Ca -0.01 -1.01 -0.11 0.00 -2.04 0.00 0.00 64.34 61.17 3ise n VAL 111 Cb 0.48 0.49 0.02 0.00 -1.47 0.00 0.00 33.84 33.36 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 1.22 -0.94 -2.68 6.34 8.25 -0.44 -4.94 115.22 122.02 3ise n HIS 112 Ca 0.20 0.26 -0.43 0.00 -0.26 0.00 0.00 57.72 57.48 3ise n HIS 112 Cb 0.55 -2.66 0.00 0.00 1.12 0.00 0.00 29.99 29.00 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 -0.27 5.36 -0.23 0.41 -0.08 0.14 -4.84 116.55 117.04 3ise n ASP 113 Ca -0.05 -3.11 -0.08 0.00 -1.51 0.00 0.00 54.79 50.04 3ise n ASP 113 Cb 0.56 -1.47 0.04 0.00 2.34 0.00 0.00 41.12 42.59 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 6.15 1.07 -0.79 -0.67 0.05 -1.92 -1.32 116.97 119.53 3ise h TYR 114 Ca 0.33 -0.12 0.04 0.00 0.05 0.00 0.00 58.73 59.03 3ise h TYR 114 Cb 0.71 -0.31 -0.05 0.00 1.01 0.00 0.00 36.73 38.09 3ise h TYR 114 CO 1.14 0.88 0.49 0.28 -1.05 0.00 0.00 178.16 179.90 3ise h VAL 115 N 0.95 1.08 -0.75 -2.88 2.07 -1.96 -0.03 116.25 114.74 3ise h VAL 115 Ca 0.21 -0.32 -0.01 0.00 0.82 0.00 0.00 66.70 67.39 3ise h VAL 115 Cb 0.32 0.06 -0.04 0.00 -1.52 0.00 0.00 31.29 30.12 3ise h VAL 115 CO -0.00 0.17 0.42 0.28 0.02 0.00 0.00 177.57 178.45 3ise h SER 116 N 0.94 0.93 -0.58 0.57 0.02 -1.90 -2.40 113.55 111.13 3ise h SER 116 Ca 0.33 -0.09 -0.01 0.00 -0.84 0.00 0.00 61.79 61.18 3ise h SER 116 Cb 0.07 -0.24 -0.03 0.00 0.14 0.00 0.00 62.40 62.35 3ise h SER 116 CO -0.13 0.75 0.34 -0.09 -1.14 0.00 0.00 176.83 176.56 3ise h ARG 117 N 1.03 0.81 -0.27 3.45 2.43 -0.06 -1.87 114.38 119.89 3ise h ARG 117 Ca 0.26 -0.07 -0.08 0.00 -0.81 0.00 0.00 59.98 59.28 3ise h ARG 117 Cb 0.03 -0.17 -0.01 0.00 -0.42 0.00 0.00 29.97 29.40 3ise h ARG 117 CO -0.04 0.58 -0.15 0.22 -1.51 0.00 0.00 179.97 179.07 3ise h ASP 118 N 0.82 0.60 -0.27 -3.80 3.58 -0.84 0.01 116.42 116.51 3ise h ASP 118 Ca 0.21 -0.42 0.03 0.00 0.42 0.00 0.00 57.03 57.28 3ise h ASP 118 Cb -0.01 -0.17 -0.03 0.00 1.72 0.00 0.00 39.33 40.84 3ise h ASP 118 CO -0.04 0.89 0.08 0.25 -2.88 0.00 0.00 179.24 177.54 3ise h LEU 119 N 0.32 0.06 -0.74 2.28 6.46 -1.22 -1.68 115.31 120.79 3ise h LEU 119 Ca 0.06 0.04 -0.10 0.00 -0.12 0.00 0.00 57.88 57.75 3ise h LEU 119 Cb 0.67 0.04 -0.02 0.00 -0.73 0.00 0.00 40.66 40.62 3ise h LEU 119 CO 0.04 0.07 -0.16 -0.07 -0.62 0.00 0.00 178.44 177.70 3ise h LEU 120 N 0.19 0.80 -1.02 2.25 3.38 -1.20 -2.11 115.31 117.60 3ise h LEU 120 Ca 0.12 -0.26 -0.01 0.00 0.09 0.00 0.00 57.88 57.82 3ise h LEU 120 Cb 0.11 -0.22 -0.04 0.00 0.09 0.00 0.00 40.66 40.60 3ise h LEU 120 CO -0.14 0.96 0.49 0.11 0.09 0.00 0.00 178.44 179.95 3ise h LYS 121 N 0.71 1.17 -0.35 1.13 1.57 -0.73 0.14 116.57 120.22 3ise h LYS 121 Ca 0.11 -0.12 -0.04 0.00 -1.87 0.00 0.00 60.65 58.73 3ise h LYS 121 Cb 0.66 -0.24 -0.01 0.00 0.08 0.00 0.00 32.23 32.72 3ise h LYS 121 CO 0.05 0.84 0.05 -0.44 -0.57 0.00 0.00 179.45 179.37 3ise h ASP 122 N 1.18 0.56 -0.79 0.86 3.45 -1.07 -1.57 116.42 119.05 3ise h ASP 122 Ca 0.30 -0.27 -0.00 0.00 0.43 0.00 0.00 57.03 57.50 3ise h ASP 122 Cb -0.01 -0.15 -0.04 0.00 -0.56 0.00 0.00 39.33 38.57 3ise h ASP 122 CO -0.05 0.68 0.49 0.40 -1.57 0.00 0.00 179.24 179.19 3ise h ILE 123 N 0.41 1.22 -0.58 0.35 2.04 -1.10 -2.63 117.51 117.22 3ise h ILE 123 Ca 0.10 -0.45 -0.03 0.00 1.00 0.00 0.00 64.86 65.48 3ise h ILE 123 Cb 0.37 0.08 -0.03 0.00 -0.74 0.00 0.00 36.82 36.50 3ise h ILE 123 CO 0.01 0.22 0.24 0.25 0.00 0.00 0.00 178.15 178.87 3ise h LEU 124 N 1.09 0.80 -0.57 1.44 5.85 -0.26 -1.53 115.31 122.13 3ise h LEU 124 Ca 0.29 -0.17 -0.02 0.00 0.84 0.00 0.00 57.88 58.82 3ise h LEU 124 Cb -0.07 -0.21 -0.03 0.00 0.37 0.00 0.00 40.66 40.73 3ise h LEU 124 CO -0.06 0.75 0.27 -0.08 -0.34 0.00 0.00 178.44 178.98 3ise h GLU 125 N 0.80 0.82 -0.62 1.25 4.81 -1.11 -1.06 114.58 119.48 3ise h GLU 125 Ca 0.20 -0.12 -0.06 0.00 -0.13 0.00 0.00 59.36 59.25 3ise h GLU 125 Cb 0.19 -0.15 -0.03 0.00 0.63 0.00 0.00 28.75 29.40 3ise h GLU 125 CO -0.02 0.67 0.16 1.03 -0.73 0.00 0.00 179.01 180.12 3ise h SER 126 N 0.77 0.90 0.48 1.04 0.87 -1.23 -1.76 113.55 114.61 3ise h SER 126 Ca 0.20 -0.17 -0.08 0.00 -1.23 0.00 0.00 61.79 60.51 3ise h SER 126 Cb 0.12 -0.23 -0.01 0.00 -0.44 0.00 0.00 62.40 61.84 3ise h SER 126 CO -0.02 0.86 -0.38 -0.33 -0.53 0.00 0.00 176.83 176.43 3ise h GLU 127 N 0.92 0.00 0.00 2.24 4.39 -0.79 -1.96 114.58 119.38 3ise h GLU 127 Ca 0.20 0.00 -0.13 0.00 0.34 0.00 0.00 59.36 59.77 3ise h GLU 127 Cb 0.31 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 28.95 3ise h GLU 127 CO -0.00 0.38 -0.62 0.93 -1.16 0.00 0.00 179.01 178.53 3ise h GLU 128 N 0.00 0.00 -0.18 2.33 5.08 -0.61 -1.39 114.58 119.81 3ise h GLU 128 Ca -0.00 0.00 -0.16 0.00 -1.00 0.00 0.00 59.36 58.20 3ise h GLU 128 Cb 0.71 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.96 3ise h GLU 128 CO 0.05 0.62 -0.54 0.93 -1.00 0.00 0.00 179.01 179.07 3ise h GLU 129 N 0.00 0.53 -0.47 2.33 5.08 -0.97 -1.29 114.58 119.79 3ise h GLU 129 Ca -0.01 -0.33 -0.10 0.00 -1.00 0.00 0.00 59.36 57.92 3ise h GLU 129 Cb 1.36 0.04 -0.02 0.00 0.50 0.00 0.00 28.75 30.63 3ise h GLU 129 CO 0.08 0.93 -0.12 1.25 -1.00 0.00 0.00 179.01 180.16 3ise h HIS 130 N 0.41 0.95 -0.19 4.33 2.76 -0.97 -1.10 115.15 121.34 3ise h HIS 130 Ca 0.01 -0.19 -0.00 0.00 -2.20 0.00 0.00 60.37 57.99 3ise h HIS 130 Cb 1.08 -0.24 -0.01 0.00 1.55 0.00 0.00 27.41 29.79 3ise h HIS 130 CO 0.04 0.92 0.11 0.82 -1.30 0.00 0.00 177.93 178.53 3ise h ILE 131 N 0.77 1.08 -0.64 6.26 2.04 -1.05 -0.32 117.51 125.66 3ise h ILE 131 Ca 0.13 -0.20 0.07 0.00 1.00 0.00 0.00 64.86 65.86 3ise h ILE 131 Cb 0.63 0.87 -0.06 0.00 -0.74 0.00 0.00 36.82 37.52 3ise h ILE 131 CO 0.04 0.08 0.32 -0.78 0.00 0.00 0.00 178.15 177.81 3ise h ASP 132 N 0.22 0.44 -0.08 1.72 3.58 -0.98 0.42 116.42 121.73 3ise h ASP 132 Ca 0.07 0.05 0.01 0.00 0.42 0.00 0.00 57.03 57.58 3ise h ASP 132 Cb 0.03 -0.03 -0.01 0.00 1.72 0.00 0.00 39.33 41.03 3ise h ASP 132 CO -0.01 0.27 -0.01 0.22 -2.88 0.00 0.00 179.24 176.83 3ise h TYR 133 N 0.58 -0.02 -0.18 0.28 3.20 -1.04 -2.47 116.97 117.32 3ise h TYR 133 Ca 0.30 0.01 0.02 0.00 3.14 0.00 0.00 58.73 62.19 3ise h TYR 133 Cb 0.26 0.02 -0.02 0.00 1.54 0.00 0.00 36.73 38.53 3ise h TYR 133 CO -0.11 -0.02 0.07 -0.07 -1.64 0.00 0.00 178.16 176.39 3ise h LEU 134 N 0.02 0.09 -1.10 2.82 -0.00 0.05 -2.37 115.31 114.82 3ise h LEU 134 Ca 0.04 0.02 -0.06 0.00 -0.00 0.00 0.00 57.88 57.87 3ise h LEU 134 Cb 0.05 0.00 -0.02 0.00 -0.00 0.00 0.00 40.66 40.69 3ise h LEU 134 CO -0.07 0.08 -0.06 -0.33 -0.00 0.00 0.00 178.44 178.06 3ise h GLU 135 N 0.16 0.57 -0.67 1.13 5.08 -0.96 -1.80 114.58 118.08 3ise h GLU 135 Ca 0.08 -0.15 -0.01 0.00 -1.00 0.00 0.00 59.36 58.28 3ise h GLU 135 Cb 0.04 -0.07 -0.03 0.00 0.50 0.00 0.00 28.75 29.19 3ise h GLU 135 CO -0.07 0.63 0.37 1.15 -1.00 0.00 0.00 179.01 180.09 3ise h THR 136 N 0.53 1.21 -0.31 1.13 2.02 -1.21 -0.04 112.91 116.23 3ise h THR 136 Ca 0.10 -0.52 -0.09 0.00 0.77 0.00 0.00 66.41 66.68 3ise h THR 136 Cb 0.43 0.33 -0.01 0.00 -1.74 0.00 0.00 68.15 67.17 3ise h THR 136 CO 0.02 0.23 -0.14 1.56 0.37 0.00 0.00 175.52 177.55 3ise h GLN 137 N 0.91 0.65 -0.77 6.66 1.08 -0.82 0.60 115.11 123.42 3ise h GLN 137 Ca 0.24 -0.28 0.01 0.00 -1.45 0.00 0.00 58.65 57.17 3ise h GLN 137 Cb 0.04 -0.02 -0.04 0.00 -0.05 0.00 0.00 27.48 27.41 3ise h GLN 137 CO -0.04 0.87 0.51 -0.07 -0.95 0.00 0.00 178.83 179.15 3ise h LEU 138 N 0.41 0.88 -1.05 1.46 4.07 -1.36 -1.10 115.31 118.62 3ise h LEU 138 Ca 0.07 -0.02 -0.08 0.00 0.08 0.00 0.00 57.88 57.93 3ise h LEU 138 Cb 0.67 -0.22 -0.01 0.00 1.08 0.00 0.00 40.66 42.18 3ise h LEU 138 CO 0.04 0.63 -0.20 1.23 -1.08 0.00 0.00 178.44 179.07 3ise h GLY 139 N 1.04 0.47 2.00 0.83 0.00 -0.60 -2.82 103.07 103.99 3ise h GLY 139 Ca 0.29 -0.36 -0.04 0.00 0.00 0.00 0.00 47.33 47.22 3ise h GLY 139 CO -0.07 0.33 -0.20 1.41 0.00 0.00 0.00 176.54 178.01 3ise h LEU 140 N 0.40 0.00 -0.02 3.11 3.38 0.12 -2.40 115.31 119.90 3ise h LEU 140 Ca 0.07 0.00 -0.22 0.00 0.09 0.00 0.00 57.88 57.82 3ise h LEU 140 Cb 0.58 0.00 0.02 0.00 0.09 0.00 0.00 40.66 41.34 3ise h LEU 140 CO 0.04 0.20 -0.85 0.40 0.09 0.00 0.00 178.44 178.32 3ise h ILE 141 N 0.00 1.33 -0.82 1.22 2.04 -0.99 -1.66 117.51 118.64 3ise h ILE 141 Ca -0.00 -2.15 0.01 0.00 1.00 0.00 0.00 64.86 63.73 3ise h ILE 141 Cb 0.77 2.42 -0.04 0.00 -0.74 0.00 0.00 36.82 39.22 3ise h ILE 141 CO 0.03 0.65 0.54 1.56 0.00 0.00 0.00 178.15 180.93 3ise h GLN 142 N 0.22 1.06 0.04 2.37 1.08 -1.43 -1.67 115.11 116.78 3ise h GLN 142 Ca -0.10 -0.06 -0.27 0.00 -1.45 0.00 0.00 58.65 56.77 3ise h GLN 142 Cb 1.52 -0.24 -0.03 0.00 -0.05 0.00 0.00 27.48 28.68 3ise h GLN 142 CO 0.17 0.70 -1.38 0.87 -0.95 0.00 0.00 178.83 178.24 3ise h LYS 143 N 1.09 0.09 -0.00 1.46 1.57 -1.24 -3.36 116.57 116.18 3ise h LYS 143 Ca 0.31 -0.16 0.00 0.00 -1.87 0.00 0.00 60.65 58.93 3ise h LYS 143 Cb -0.09 0.06 0.00 0.00 0.08 0.00 0.00 32.23 32.28 3ise h LYS 143 CO -0.07 0.91 -0.22 1.33 -0.57 0.00 0.00 179.45 180.83 3ise n VAL 144 N -3.31 0.00 0.00 0.50 0.24 -0.64 -5.09 118.33 110.03 3ise n VAL 144 Ca -0.10 -0.39 0.00 0.00 -2.04 0.00 0.00 64.34 61.81 3ise n VAL 144 Cb 1.01 1.04 0.00 0.00 -1.47 0.00 0.00 33.84 34.42 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 0.96 0.45 0.33 7.63 0.00 -0.63 -4.46 105.19 109.46 3ise n GLY 145 Ca 0.02 -1.48 0.04 0.00 0.00 0.00 0.00 46.02 44.60 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 0.81 -0.49 0.99 5.85 -1.92 -1.44 115.31 119.11 3ise h LEU 146 Ca 0.00 0.04 -0.16 0.00 0.84 0.00 0.00 57.88 58.60 3ise h LEU 146 Cb 0.00 -0.12 -0.01 0.00 0.37 0.00 0.00 40.66 40.90 3ise h LEU 146 CO 0.00 0.47 -0.54 -0.33 -0.34 0.00 0.00 178.44 177.70 3ise h GLU 147 N 0.92 0.62 -0.50 1.25 5.08 -1.94 -1.84 114.58 118.16 3ise h GLU 147 Ca 0.42 -0.38 -0.13 0.00 -1.00 0.00 0.00 59.36 58.27 3ise h GLU 147 Cb 0.35 0.04 -0.01 0.00 0.50 0.00 0.00 28.75 29.62 3ise h GLU 147 CO -0.23 1.00 -0.18 -0.91 -1.00 0.00 0.00 179.01 177.68 3ise h ASN 148 N 0.48 1.03 -0.45 1.42 2.35 -1.70 -1.70 115.58 117.01 3ise h ASN 148 Ca 0.01 -0.38 -0.07 0.00 -0.55 0.00 0.00 56.30 55.32 3ise h ASN 148 Cb 1.09 -0.28 -0.02 0.00 0.05 0.00 0.00 38.32 39.16 3ise h ASN 148 CO 0.10 1.18 0.01 0.22 -1.65 0.00 0.00 177.43 177.29 3ise h TYR 149 N 0.88 0.86 -0.30 1.19 3.20 -1.13 -1.83 116.97 119.84 3ise h TYR 149 Ca 0.12 -0.15 -0.11 0.00 3.14 0.00 0.00 58.73 61.73 3ise h TYR 149 Cb 0.76 -0.22 -0.01 0.00 1.54 0.00 0.00 36.73 38.79 3ise h TYR 149 CO 0.05 0.83 -0.29 -0.07 -1.64 0.00 0.00 178.16 177.05 3ise h LEU 150 N 0.63 0.63 -1.18 2.82 3.38 -1.30 -2.78 115.31 117.51 3ise h LEU 150 Ca 0.13 -0.24 -0.05 0.00 0.09 0.00 0.00 57.88 57.82 3ise h LEU 150 Cb 0.49 -0.17 -0.02 0.00 0.09 0.00 0.00 40.66 41.04 3ise h LEU 150 CO 0.02 0.88 0.07 -0.61 0.09 0.00 0.00 178.44 178.89 3ise h GLN 151 N 0.53 0.63 0.00 1.13 4.15 -0.98 -1.91 115.11 118.65 3ise h GLN 151 Ca 0.07 -0.12 0.00 0.00 0.77 0.00 0.00 58.65 59.36 3ise h GLN 151 Cb 0.76 -0.10 0.00 0.00 0.21 0.00 0.00 27.48 28.35 3ise h GLN 151 CO 0.06 0.61 0.00 0.43 -1.93 0.00 0.00 178.83 178.00 3ise n SER 152 N -4.29 0.00 -0.26 -0.69 7.64 -0.72 -2.73 113.62 112.57 3ise n SER 152 Ca 0.02 -0.01 0.09 0.00 1.01 0.00 0.00 58.87 59.99 3ise n SER 152 Cb 0.22 -0.32 0.17 0.00 -1.01 0.00 0.00 64.21 63.27 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 -1.32 0.16 -0.02 1.43 8.25 -0.73 -4.67 115.22 118.33 3ise n HIS 153 Ca 0.12 -1.05 -0.16 0.00 -0.26 0.00 0.00 57.72 56.37 3ise n HIS 153 Cb 0.23 -0.19 -0.11 0.00 1.12 0.00 0.00 29.99 31.03 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 0.37 0.24 -6.22 -0.41 2.07 -1.42 -1.61 114.93 107.95 3ise h MET 154 Ca 0.01 -0.25 -0.48 0.00 -2.07 0.00 0.00 59.70 56.90 3ise h MET 154 Cb 1.08 0.07 -0.03 0.00 -1.87 0.00 0.00 31.60 30.85 3ise h MET 154 CO 0.04 0.97 -0.45 -1.01 1.07 0.00 0.00 176.91 177.53 3ise s HIS 155 N -3.15 3.05 -2.37 -0.22 3.76 -1.26 -1.82 115.29 113.27 3ise s HIS 155 Ca -0.15 -0.21 0.19 0.00 -0.15 0.00 0.00 55.06 54.74 3ise s HIS 155 Cb 0.02 -1.71 0.15 0.00 1.11 0.00 0.00 32.58 32.14 3ise s HIS 155 CO 0.76 0.26 1.10 0.39 -0.85 0.00 0.00 174.74 176.40