USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 356 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ARG N :NH3+ -102:sc= -0.478 (180deg=-2.24!) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.138) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 ASN : amide:sc= -11.6! C(o=-12!,f=-4.1!) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -107:sc= -0.766 (180deg=-2.39!) USER MOD Single : A 20 ASN : amide:sc= -0.128 K(o=-0.13,f=-1.6!) USER MOD Single : A 27 GLN : amide:sc= -4.56 K(o=-4.6,f=-11!) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HD1:sc= -21! C(o=-21!,f=-23!) USER MOD Single : A 33 GLN : amide:sc= -4.32! C(o=-4.3!,f=-2.4!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 21.477 -19.426 2.841 1.00 0.00 N ATOM 2 CA ARG A 1 22.584 -18.512 2.622 1.00 0.00 C ATOM 3 C ARG A 1 22.637 -17.466 3.736 1.00 0.00 C ATOM 4 O ARG A 1 21.752 -17.416 4.588 1.00 0.00 O ATOM 5 CB ARG A 1 22.456 -17.803 1.271 1.00 0.00 C ATOM 6 CG ARG A 1 23.306 -18.496 0.205 1.00 0.00 C ATOM 7 CD ARG A 1 23.102 -17.847 -1.165 1.00 0.00 C ATOM 8 NE ARG A 1 23.053 -18.888 -2.216 1.00 0.00 N ATOM 9 CZ ARG A 1 23.024 -18.627 -3.541 1.00 0.00 C ATOM 10 NH1 ARG A 1 23.037 -17.353 -3.988 1.00 0.00 N ATOM 11 NH2 ARG A 1 22.982 -19.635 -4.392 1.00 0.00 N ATOM 0 H1 ARG A 1 21.837 -20.319 3.235 1.00 0.00 H new ATOM 0 H2 ARG A 1 20.802 -19.000 3.508 1.00 0.00 H new ATOM 0 H3 ARG A 1 20.998 -19.614 1.937 1.00 0.00 H new ATOM 0 HA ARG A 1 23.503 -19.098 2.625 1.00 0.00 H new ATOM 0 HB2 ARG A 1 21.412 -17.794 0.959 1.00 0.00 H new ATOM 0 HB3 ARG A 1 22.768 -16.763 1.371 1.00 0.00 H new ATOM 0 HG2 ARG A 1 24.359 -18.444 0.483 1.00 0.00 H new ATOM 0 HG3 ARG A 1 23.042 -19.552 0.154 1.00 0.00 H new ATOM 0 HD2 ARG A 1 22.177 -17.270 -1.169 1.00 0.00 H new ATOM 0 HD3 ARG A 1 23.914 -17.149 -1.370 1.00 0.00 H new ATOM 0 HE ARG A 1 23.040 -19.864 -1.921 1.00 0.00 H new ATOM 0 HH11 ARG A 1 23.069 -16.580 -3.324 1.00 0.00 H new ATOM 0 HH12 ARG A 1 23.015 -17.164 -4.990 1.00 0.00 H new ATOM 0 HH21 ARG A 1 22.972 -20.594 -4.046 1.00 0.00 H new ATOM 0 HH22 ARG A 1 22.960 -19.455 -5.396 1.00 0.00 H new ATOM 24 N GLN A 2 23.685 -16.655 3.695 1.00 0.00 N ATOM 25 CA GLN A 2 23.864 -15.612 4.690 1.00 0.00 C ATOM 26 C GLN A 2 23.037 -14.378 4.323 1.00 0.00 C ATOM 27 O GLN A 2 23.540 -13.257 4.357 1.00 0.00 O ATOM 28 CB GLN A 2 25.343 -15.254 4.848 1.00 0.00 C ATOM 29 CG GLN A 2 26.107 -16.376 5.553 1.00 0.00 C ATOM 30 CD GLN A 2 26.403 -16.008 7.009 1.00 0.00 C ATOM 31 OE1 GLN A 2 25.525 -15.961 7.855 1.00 0.00 O ATOM 32 NE2 GLN A 2 27.685 -15.751 7.252 1.00 0.00 N ATOM 0 H GLN A 2 24.419 -16.700 2.988 1.00 0.00 H new ATOM 0 HA GLN A 2 23.510 -15.989 5.650 1.00 0.00 H new ATOM 0 HB2 GLN A 2 25.783 -15.070 3.868 1.00 0.00 H new ATOM 0 HB3 GLN A 2 25.438 -14.330 5.419 1.00 0.00 H new ATOM 0 HG2 GLN A 2 25.523 -17.296 5.518 1.00 0.00 H new ATOM 0 HG3 GLN A 2 27.041 -16.571 5.026 1.00 0.00 H new ATOM 0 HE21 GLN A 2 28.369 -15.809 6.497 1.00 0.00 H new ATOM 0 HE22 GLN A 2 27.985 -15.496 8.193 1.00 0.00 H new ATOM 41 N ILE A 3 21.783 -14.627 3.979 1.00 0.00 N ATOM 42 CA ILE A 3 20.881 -13.551 3.605 1.00 0.00 C ATOM 43 C ILE A 3 20.233 -12.974 4.865 1.00 0.00 C ATOM 44 O ILE A 3 19.424 -12.051 4.783 1.00 0.00 O ATOM 45 CB ILE A 3 19.872 -14.036 2.561 1.00 0.00 C ATOM 46 CG1 ILE A 3 20.326 -15.353 1.930 1.00 0.00 C ATOM 47 CG2 ILE A 3 19.611 -12.955 1.510 1.00 0.00 C ATOM 48 CD1 ILE A 3 19.766 -16.551 2.699 1.00 0.00 C ATOM 0 H ILE A 3 21.369 -15.559 3.951 1.00 0.00 H new ATOM 0 HA ILE A 3 21.432 -12.740 3.129 1.00 0.00 H new ATOM 0 HB ILE A 3 18.925 -14.231 3.064 1.00 0.00 H new ATOM 0 HG12 ILE A 3 19.996 -15.396 0.892 1.00 0.00 H new ATOM 0 HG13 ILE A 3 21.415 -15.399 1.920 1.00 0.00 H new ATOM 0 HG21 ILE A 3 18.891 -13.324 0.780 1.00 0.00 H new ATOM 0 HG22 ILE A 3 19.212 -12.064 1.995 1.00 0.00 H new ATOM 0 HG23 ILE A 3 20.544 -12.705 1.005 1.00 0.00 H new ATOM 0 HD11 ILE A 3 20.104 -17.475 2.230 1.00 0.00 H new ATOM 0 HD12 ILE A 3 20.118 -16.518 3.730 1.00 0.00 H new ATOM 0 HD13 ILE A 3 18.677 -16.515 2.686 1.00 0.00 H new ATOM 60 N LYS A 4 20.613 -13.540 6.001 1.00 0.00 N ATOM 61 CA LYS A 4 20.079 -13.094 7.276 1.00 0.00 C ATOM 62 C LYS A 4 20.922 -11.928 7.796 1.00 0.00 C ATOM 63 O LYS A 4 20.665 -11.407 8.880 1.00 0.00 O ATOM 64 CB LYS A 4 19.978 -14.265 8.254 1.00 0.00 C ATOM 65 CG LYS A 4 18.852 -15.220 7.853 1.00 0.00 C ATOM 66 CD LYS A 4 19.344 -16.250 6.834 1.00 0.00 C ATOM 67 CE LYS A 4 18.270 -17.304 6.557 1.00 0.00 C ATOM 68 NZ LYS A 4 17.082 -16.680 5.931 1.00 0.00 N ATOM 0 H LYS A 4 21.285 -14.304 6.065 1.00 0.00 H new ATOM 0 HA LYS A 4 19.061 -12.723 7.155 1.00 0.00 H new ATOM 0 HB2 LYS A 4 20.925 -14.804 8.280 1.00 0.00 H new ATOM 0 HB3 LYS A 4 19.798 -13.888 9.261 1.00 0.00 H new ATOM 0 HG2 LYS A 4 18.471 -15.731 8.737 1.00 0.00 H new ATOM 0 HG3 LYS A 4 18.022 -14.653 7.431 1.00 0.00 H new ATOM 0 HD2 LYS A 4 19.614 -15.748 5.905 1.00 0.00 H new ATOM 0 HD3 LYS A 4 20.246 -16.734 7.208 1.00 0.00 H new ATOM 0 HE2 LYS A 4 18.671 -18.077 5.901 1.00 0.00 H new ATOM 0 HE3 LYS A 4 17.983 -17.793 7.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 16.428 -17.423 5.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 16.603 -16.072 6.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 17.380 -16.106 5.116 1.00 0.00 H new ATOM 81 N ILE A 5 21.914 -11.554 7.000 1.00 0.00 N ATOM 82 CA ILE A 5 22.796 -10.460 7.366 1.00 0.00 C ATOM 83 C ILE A 5 22.332 -9.180 6.669 1.00 0.00 C ATOM 84 O ILE A 5 23.118 -8.516 5.995 1.00 0.00 O ATOM 85 CB ILE A 5 24.253 -10.826 7.074 1.00 0.00 C ATOM 86 CG1 ILE A 5 24.567 -12.247 7.546 1.00 0.00 C ATOM 87 CG2 ILE A 5 25.209 -9.796 7.680 1.00 0.00 C ATOM 88 CD1 ILE A 5 25.046 -12.248 9.000 1.00 0.00 C ATOM 0 H ILE A 5 22.126 -11.990 6.103 1.00 0.00 H new ATOM 0 HA ILE A 5 22.747 -10.274 8.439 1.00 0.00 H new ATOM 0 HB ILE A 5 24.400 -10.806 5.994 1.00 0.00 H new ATOM 0 HG12 ILE A 5 23.678 -12.870 7.452 1.00 0.00 H new ATOM 0 HG13 ILE A 5 25.333 -12.686 6.907 1.00 0.00 H new ATOM 0 HG21 ILE A 5 26.238 -10.080 7.458 1.00 0.00 H new ATOM 0 HG22 ILE A 5 25.003 -8.814 7.254 1.00 0.00 H new ATOM 0 HG23 ILE A 5 25.068 -9.760 8.760 1.00 0.00 H new ATOM 0 HD11 ILE A 5 25.262 -13.270 9.311 1.00 0.00 H new ATOM 0 HD12 ILE A 5 25.949 -11.644 9.086 1.00 0.00 H new ATOM 0 HD13 ILE A 5 24.268 -11.831 9.640 1.00 0.00 H new ATOM 100 N TRP A 6 21.057 -8.871 6.855 1.00 0.00 N ATOM 101 CA TRP A 6 20.479 -7.683 6.252 1.00 0.00 C ATOM 102 C TRP A 6 21.168 -6.460 6.861 1.00 0.00 C ATOM 103 O TRP A 6 21.386 -5.461 6.177 1.00 0.00 O ATOM 104 CB TRP A 6 18.960 -7.662 6.428 1.00 0.00 C ATOM 105 CG TRP A 6 18.317 -9.050 6.463 1.00 0.00 C ATOM 106 CD1 TRP A 6 17.952 -9.816 5.425 1.00 0.00 C ATOM 107 CD2 TRP A 6 17.978 -9.813 7.640 1.00 0.00 C ATOM 108 NE1 TRP A 6 17.404 -11.010 5.847 1.00 0.00 N ATOM 109 CE2 TRP A 6 17.421 -11.008 7.237 1.00 0.00 C ATOM 110 CE3 TRP A 6 18.138 -9.501 9.002 1.00 0.00 C ATOM 111 CZ2 TRP A 6 16.977 -11.989 8.132 1.00 0.00 C ATOM 112 CZ3 TRP A 6 17.689 -10.491 9.885 1.00 0.00 C ATOM 113 CH2 TRP A 6 17.126 -11.700 9.494 1.00 0.00 C ATOM 0 H TRP A 6 20.408 -9.424 7.415 1.00 0.00 H new ATOM 0 HA TRP A 6 20.647 -7.677 5.175 1.00 0.00 H new ATOM 0 HB2 TRP A 6 18.719 -7.138 7.353 1.00 0.00 H new ATOM 0 HB3 TRP A 6 18.518 -7.089 5.613 1.00 0.00 H new ATOM 0 HD1 TRP A 6 18.072 -9.534 4.389 1.00 0.00 H new ATOM 0 HE1 TRP A 6 17.051 -11.757 5.249 1.00 0.00 H new ATOM 0 HE3 TRP A 6 18.573 -8.572 9.340 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 16.543 -12.917 7.791 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 17.787 -10.302 10.944 1.00 0.00 H new ATOM 0 HH2 TRP A 6 16.805 -12.414 10.238 1.00 0.00 H new ATOM 124 N PHE A 7 21.493 -6.580 8.140 1.00 0.00 N ATOM 125 CA PHE A 7 22.154 -5.497 8.849 1.00 0.00 C ATOM 126 C PHE A 7 23.576 -5.286 8.324 1.00 0.00 C ATOM 127 O PHE A 7 24.248 -4.331 8.712 1.00 0.00 O ATOM 128 CB PHE A 7 22.223 -5.903 10.322 1.00 0.00 C ATOM 129 CG PHE A 7 21.099 -5.321 11.181 1.00 0.00 C ATOM 130 CD1 PHE A 7 19.800 -5.516 10.826 1.00 0.00 C ATOM 131 CD2 PHE A 7 21.397 -4.608 12.300 1.00 0.00 C ATOM 132 CE1 PHE A 7 18.757 -4.976 11.623 1.00 0.00 C ATOM 133 CE2 PHE A 7 20.355 -4.068 13.098 1.00 0.00 C ATOM 134 CZ PHE A 7 19.056 -4.263 12.742 1.00 0.00 C ATOM 0 H PHE A 7 21.311 -7.410 8.704 1.00 0.00 H new ATOM 0 HA PHE A 7 21.601 -4.568 8.708 1.00 0.00 H new ATOM 0 HB2 PHE A 7 22.193 -6.990 10.390 1.00 0.00 H new ATOM 0 HB3 PHE A 7 23.182 -5.584 10.732 1.00 0.00 H new ATOM 0 HD1 PHE A 7 19.562 -6.082 9.937 1.00 0.00 H new ATOM 0 HD2 PHE A 7 22.428 -4.452 12.582 1.00 0.00 H new ATOM 0 HE1 PHE A 7 17.726 -5.131 11.341 1.00 0.00 H new ATOM 0 HE2 PHE A 7 20.593 -3.503 13.987 1.00 0.00 H new ATOM 0 HZ PHE A 7 18.262 -3.852 13.348 1.00 0.00 H new ATOM 144 N GLN A 8 23.990 -6.190 7.449 1.00 0.00 N ATOM 145 CA GLN A 8 25.320 -6.114 6.867 1.00 0.00 C ATOM 146 C GLN A 8 25.294 -6.609 5.420 1.00 0.00 C ATOM 147 O GLN A 8 26.321 -7.020 4.882 1.00 0.00 O ATOM 148 CB GLN A 8 26.329 -6.905 7.701 1.00 0.00 C ATOM 149 CG GLN A 8 27.568 -6.061 8.007 1.00 0.00 C ATOM 150 CD GLN A 8 28.452 -6.746 9.053 1.00 0.00 C ATOM 151 OE1 GLN A 8 28.258 -6.612 10.250 1.00 0.00 O ATOM 152 NE2 GLN A 8 29.431 -7.482 8.536 1.00 0.00 N ATOM 0 H GLN A 8 23.429 -6.979 7.129 1.00 0.00 H new ATOM 0 HA GLN A 8 25.638 -5.071 6.867 1.00 0.00 H new ATOM 0 HB2 GLN A 8 25.864 -7.226 8.633 1.00 0.00 H new ATOM 0 HB3 GLN A 8 26.622 -7.807 7.164 1.00 0.00 H new ATOM 0 HG2 GLN A 8 28.138 -5.900 7.092 1.00 0.00 H new ATOM 0 HG3 GLN A 8 27.264 -5.079 8.369 1.00 0.00 H new ATOM 0 HE21 GLN A 8 29.537 -7.551 7.524 1.00 0.00 H new ATOM 0 HE22 GLN A 8 30.076 -7.977 9.151 1.00 0.00 H new ATOM 161 N ASN A 9 24.110 -6.555 4.830 1.00 0.00 N ATOM 162 CA ASN A 9 23.937 -6.994 3.455 1.00 0.00 C ATOM 163 C ASN A 9 25.063 -6.417 2.596 1.00 0.00 C ATOM 164 O ASN A 9 26.144 -6.999 2.509 1.00 0.00 O ATOM 165 CB ASN A 9 22.605 -6.502 2.883 1.00 0.00 C ATOM 166 CG ASN A 9 22.166 -5.201 3.557 1.00 0.00 C ATOM 167 OD1 ASN A 9 21.011 -4.809 3.516 1.00 0.00 O ATOM 168 ND2 ASN A 9 23.149 -4.555 4.179 1.00 0.00 N ATOM 0 H ASN A 9 23.260 -6.214 5.279 1.00 0.00 H new ATOM 0 HA ASN A 9 23.953 -8.084 3.444 1.00 0.00 H new ATOM 0 HB2 ASN A 9 22.703 -6.344 1.809 1.00 0.00 H new ATOM 0 HB3 ASN A 9 21.840 -7.265 3.025 1.00 0.00 H new ATOM 0 HD21 ASN A 9 22.957 -3.676 4.660 1.00 0.00 H new ATOM 0 HD22 ASN A 9 24.094 -4.939 4.175 1.00 0.00 H new ATOM 175 N ARG A 10 24.772 -5.281 1.980 1.00 0.00 N ATOM 176 CA ARG A 10 25.746 -4.619 1.130 1.00 0.00 C ATOM 177 C ARG A 10 25.557 -3.101 1.186 1.00 0.00 C ATOM 178 O ARG A 10 26.135 -2.370 0.385 1.00 0.00 O ATOM 179 CB ARG A 10 25.620 -5.087 -0.321 1.00 0.00 C ATOM 180 CG ARG A 10 24.222 -5.645 -0.597 1.00 0.00 C ATOM 181 CD ARG A 10 23.149 -4.582 -0.354 1.00 0.00 C ATOM 182 NE ARG A 10 21.867 -5.229 0.002 1.00 0.00 N ATOM 183 CZ ARG A 10 20.724 -4.557 0.252 1.00 0.00 C ATOM 184 NH1 ARG A 10 20.693 -3.209 0.186 1.00 0.00 N ATOM 185 NH2 ARG A 10 19.635 -5.237 0.561 1.00 0.00 N ATOM 0 H ARG A 10 23.874 -4.802 2.053 1.00 0.00 H new ATOM 0 HA ARG A 10 26.738 -4.879 1.500 1.00 0.00 H new ATOM 0 HB2 ARG A 10 25.823 -4.254 -0.994 1.00 0.00 H new ATOM 0 HB3 ARG A 10 26.368 -5.853 -0.526 1.00 0.00 H new ATOM 0 HG2 ARG A 10 24.164 -5.997 -1.627 1.00 0.00 H new ATOM 0 HG3 ARG A 10 24.037 -6.506 0.045 1.00 0.00 H new ATOM 0 HD2 ARG A 10 23.463 -3.913 0.447 1.00 0.00 H new ATOM 0 HD3 ARG A 10 23.022 -3.971 -1.248 1.00 0.00 H new ATOM 0 HE ARG A 10 21.846 -6.247 0.062 1.00 0.00 H new ATOM 0 HH11 ARG A 10 21.538 -2.691 -0.054 1.00 0.00 H new ATOM 0 HH12 ARG A 10 19.825 -2.709 0.376 1.00 0.00 H new ATOM 0 HH21 ARG A 10 19.666 -6.255 0.608 1.00 0.00 H new ATOM 0 HH22 ARG A 10 18.763 -4.744 0.753 1.00 0.00 H new ATOM 198 N ARG A 11 24.745 -2.674 2.143 1.00 0.00 N ATOM 199 CA ARG A 11 24.473 -1.257 2.315 1.00 0.00 C ATOM 200 C ARG A 11 24.991 -0.778 3.672 1.00 0.00 C ATOM 201 O ARG A 11 25.339 0.392 3.830 1.00 0.00 O ATOM 202 CB ARG A 11 22.973 -0.969 2.218 1.00 0.00 C ATOM 203 CG ARG A 11 22.687 0.520 2.419 1.00 0.00 C ATOM 204 CD ARG A 11 21.616 0.734 3.490 1.00 0.00 C ATOM 205 NE ARG A 11 22.234 1.256 4.729 1.00 0.00 N ATOM 206 CZ ARG A 11 22.664 0.479 5.746 1.00 0.00 C ATOM 207 NH1 ARG A 11 22.546 -0.864 5.679 1.00 0.00 N ATOM 208 NH2 ARG A 11 23.203 1.053 6.805 1.00 0.00 N ATOM 0 H ARG A 11 24.267 -3.284 2.806 1.00 0.00 H new ATOM 0 HA ARG A 11 24.987 -0.721 1.517 1.00 0.00 H new ATOM 0 HB2 ARG A 11 22.600 -1.286 1.244 1.00 0.00 H new ATOM 0 HB3 ARG A 11 22.438 -1.550 2.969 1.00 0.00 H new ATOM 0 HG2 ARG A 11 23.604 1.034 2.709 1.00 0.00 H new ATOM 0 HG3 ARG A 11 22.358 0.961 1.478 1.00 0.00 H new ATOM 0 HD2 ARG A 11 20.863 1.433 3.127 1.00 0.00 H new ATOM 0 HD3 ARG A 11 21.105 -0.206 3.697 1.00 0.00 H new ATOM 0 HE ARG A 11 22.342 2.266 4.820 1.00 0.00 H new ATOM 0 HH11 ARG A 11 22.130 -1.299 4.856 1.00 0.00 H new ATOM 0 HH12 ARG A 11 22.873 -1.444 6.452 1.00 0.00 H new ATOM 0 HH21 ARG A 11 23.289 2.069 6.846 1.00 0.00 H new ATOM 0 HH22 ARG A 11 23.533 0.481 7.582 1.00 0.00 H new ATOM 221 N MET A 12 25.025 -1.706 4.618 1.00 0.00 N ATOM 222 CA MET A 12 25.494 -1.392 5.957 1.00 0.00 C ATOM 223 C MET A 12 26.817 -0.624 5.909 1.00 0.00 C ATOM 224 O MET A 12 27.197 0.026 6.882 1.00 0.00 O ATOM 225 CB MET A 12 25.685 -2.688 6.747 1.00 0.00 C ATOM 226 CG MET A 12 26.242 -2.403 8.144 1.00 0.00 C ATOM 227 SD MET A 12 25.249 -1.160 8.954 1.00 0.00 S ATOM 228 CE MET A 12 26.356 -0.689 10.272 1.00 0.00 C ATOM 0 H MET A 12 24.736 -2.675 4.483 1.00 0.00 H new ATOM 0 HA MET A 12 24.749 -0.764 6.445 1.00 0.00 H new ATOM 0 HB2 MET A 12 24.732 -3.210 6.831 1.00 0.00 H new ATOM 0 HB3 MET A 12 26.364 -3.349 6.209 1.00 0.00 H new ATOM 0 HG2 MET A 12 26.248 -3.318 8.736 1.00 0.00 H new ATOM 0 HG3 MET A 12 27.275 -2.064 8.071 1.00 0.00 H new ATOM 0 HE1 MET A 12 25.889 0.086 10.880 1.00 0.00 H new ATOM 0 HE2 MET A 12 26.572 -1.558 10.894 1.00 0.00 H new ATOM 0 HE3 MET A 12 27.285 -0.307 9.848 1.00 0.00 H new ATOM 238 N LYS A 13 27.482 -0.724 4.767 1.00 0.00 N ATOM 239 CA LYS A 13 28.754 -0.047 4.579 1.00 0.00 C ATOM 240 C LYS A 13 28.517 1.463 4.513 1.00 0.00 C ATOM 241 O LYS A 13 28.569 2.148 5.533 1.00 0.00 O ATOM 242 CB LYS A 13 29.484 -0.609 3.358 1.00 0.00 C ATOM 243 CG LYS A 13 29.742 -2.109 3.516 1.00 0.00 C ATOM 244 CD LYS A 13 30.991 -2.364 4.362 1.00 0.00 C ATOM 245 CE LYS A 13 30.650 -2.371 5.854 1.00 0.00 C ATOM 246 NZ LYS A 13 31.379 -3.455 6.548 1.00 0.00 N ATOM 0 H LYS A 13 27.163 -1.264 3.962 1.00 0.00 H new ATOM 0 HA LYS A 13 29.413 -0.230 5.428 1.00 0.00 H new ATOM 0 HB2 LYS A 13 28.891 -0.431 2.461 1.00 0.00 H new ATOM 0 HB3 LYS A 13 30.431 -0.086 3.223 1.00 0.00 H new ATOM 0 HG2 LYS A 13 28.879 -2.583 3.983 1.00 0.00 H new ATOM 0 HG3 LYS A 13 29.864 -2.566 2.534 1.00 0.00 H new ATOM 0 HD2 LYS A 13 31.435 -3.319 4.082 1.00 0.00 H new ATOM 0 HD3 LYS A 13 31.736 -1.594 4.159 1.00 0.00 H new ATOM 0 HE2 LYS A 13 30.909 -1.409 6.297 1.00 0.00 H new ATOM 0 HE3 LYS A 13 29.576 -2.504 5.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 31.136 -3.445 7.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 31.112 -4.372 6.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 32.403 -3.311 6.437 1.00 0.00 H new ATOM 259 N TRP A 14 28.263 1.938 3.303 1.00 0.00 N ATOM 260 CA TRP A 14 28.018 3.355 3.091 1.00 0.00 C ATOM 261 C TRP A 14 27.841 3.583 1.588 1.00 0.00 C ATOM 262 O TRP A 14 27.778 4.725 1.134 1.00 0.00 O ATOM 263 CB TRP A 14 29.140 4.201 3.696 1.00 0.00 C ATOM 264 CG TRP A 14 30.389 3.401 4.072 1.00 0.00 C ATOM 265 CD1 TRP A 14 31.106 3.474 5.202 1.00 0.00 C ATOM 266 CD2 TRP A 14 31.043 2.399 3.266 1.00 0.00 C ATOM 267 NE1 TRP A 14 32.170 2.596 5.183 1.00 0.00 N ATOM 268 CE2 TRP A 14 32.131 1.922 3.968 1.00 0.00 C ATOM 269 CE3 TRP A 14 30.727 1.911 1.985 1.00 0.00 C ATOM 270 CZ2 TRP A 14 32.990 0.933 3.472 1.00 0.00 C ATOM 271 CZ3 TRP A 14 31.595 0.924 1.504 1.00 0.00 C ATOM 272 CH2 TRP A 14 32.694 0.433 2.199 1.00 0.00 C ATOM 0 H TRP A 14 28.221 1.367 2.459 1.00 0.00 H new ATOM 0 HA TRP A 14 27.108 3.671 3.601 1.00 0.00 H new ATOM 0 HB2 TRP A 14 29.419 4.978 2.984 1.00 0.00 H new ATOM 0 HB3 TRP A 14 28.762 4.705 4.586 1.00 0.00 H new ATOM 0 HD1 TRP A 14 30.879 4.137 6.024 1.00 0.00 H new ATOM 0 HE1 TRP A 14 32.859 2.465 5.924 1.00 0.00 H new ATOM 0 HE3 TRP A 14 29.881 2.270 1.417 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 33.835 0.576 4.041 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 31.397 0.515 0.524 1.00 0.00 H new ATOM 0 HH2 TRP A 14 33.317 -0.331 1.758 1.00 0.00 H new ATOM 283 N LYS A 15 27.765 2.481 0.858 1.00 0.00 N ATOM 284 CA LYS A 15 27.596 2.547 -0.583 1.00 0.00 C ATOM 285 C LYS A 15 26.369 1.727 -0.987 1.00 0.00 C ATOM 286 O LYS A 15 25.376 1.692 -0.262 1.00 0.00 O ATOM 287 CB LYS A 15 28.882 2.120 -1.294 1.00 0.00 C ATOM 288 CG LYS A 15 29.108 2.945 -2.563 1.00 0.00 C ATOM 289 CD LYS A 15 30.146 2.281 -3.471 1.00 0.00 C ATOM 290 CE LYS A 15 31.457 3.069 -3.471 1.00 0.00 C ATOM 291 NZ LYS A 15 32.247 2.760 -2.258 1.00 0.00 N ATOM 0 H LYS A 15 27.817 1.536 1.238 1.00 0.00 H new ATOM 0 HA LYS A 15 27.411 3.574 -0.898 1.00 0.00 H new ATOM 0 HB2 LYS A 15 29.731 2.241 -0.621 1.00 0.00 H new ATOM 0 HB3 LYS A 15 28.826 1.062 -1.549 1.00 0.00 H new ATOM 0 HG2 LYS A 15 28.167 3.056 -3.101 1.00 0.00 H new ATOM 0 HG3 LYS A 15 29.442 3.947 -2.295 1.00 0.00 H new ATOM 0 HD2 LYS A 15 30.330 1.261 -3.134 1.00 0.00 H new ATOM 0 HD3 LYS A 15 29.757 2.215 -4.487 1.00 0.00 H new ATOM 0 HE2 LYS A 15 32.036 2.824 -4.361 1.00 0.00 H new ATOM 0 HE3 LYS A 15 31.246 4.138 -3.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 33.134 3.303 -2.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 31.699 3.016 -1.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 32.464 1.743 -2.235 1.00 0.00 H new ATOM 304 N LYS A 16 26.479 1.088 -2.142 1.00 0.00 N ATOM 305 CA LYS A 16 25.390 0.270 -2.651 1.00 0.00 C ATOM 306 C LYS A 16 24.456 1.140 -3.493 1.00 0.00 C ATOM 307 O LYS A 16 23.613 0.624 -4.225 1.00 0.00 O ATOM 308 CB LYS A 16 24.686 -0.459 -1.504 1.00 0.00 C ATOM 309 CG LYS A 16 24.333 -1.894 -1.901 1.00 0.00 C ATOM 310 CD LYS A 16 22.944 -1.960 -2.537 1.00 0.00 C ATOM 311 CE LYS A 16 22.837 -3.148 -3.496 1.00 0.00 C ATOM 312 NZ LYS A 16 21.649 -3.968 -3.175 1.00 0.00 N ATOM 0 H LYS A 16 27.305 1.120 -2.740 1.00 0.00 H new ATOM 0 HA LYS A 16 25.774 -0.512 -3.306 1.00 0.00 H new ATOM 0 HB2 LYS A 16 25.330 -0.469 -0.625 1.00 0.00 H new ATOM 0 HB3 LYS A 16 23.779 0.079 -1.228 1.00 0.00 H new ATOM 0 HG2 LYS A 16 25.076 -2.275 -2.602 1.00 0.00 H new ATOM 0 HG3 LYS A 16 24.365 -2.537 -1.021 1.00 0.00 H new ATOM 0 HD2 LYS A 16 22.187 -2.047 -1.758 1.00 0.00 H new ATOM 0 HD3 LYS A 16 22.742 -1.034 -3.075 1.00 0.00 H new ATOM 0 HE2 LYS A 16 22.771 -2.789 -4.523 1.00 0.00 H new ATOM 0 HE3 LYS A 16 23.737 -3.759 -3.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 21.951 -4.858 -2.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 21.033 -3.445 -2.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 21.126 -4.179 -4.049 1.00 0.00 H new ATOM 325 N ARG A 17 24.635 2.446 -3.361 1.00 0.00 N ATOM 326 CA ARG A 17 23.818 3.393 -4.100 1.00 0.00 C ATOM 327 C ARG A 17 22.439 3.523 -3.453 1.00 0.00 C ATOM 328 O ARG A 17 21.473 3.908 -4.111 1.00 0.00 O ATOM 329 CB ARG A 17 23.651 2.956 -5.557 1.00 0.00 C ATOM 330 CG ARG A 17 24.966 2.416 -6.122 1.00 0.00 C ATOM 331 CD ARG A 17 25.346 3.141 -7.415 1.00 0.00 C ATOM 332 NE ARG A 17 26.298 2.320 -8.194 1.00 0.00 N ATOM 333 CZ ARG A 17 26.899 2.731 -9.332 1.00 0.00 C ATOM 334 NH1 ARG A 17 26.650 3.960 -9.831 1.00 0.00 N ATOM 335 NH2 ARG A 17 27.734 1.914 -9.946 1.00 0.00 N ATOM 0 H ARG A 17 25.335 2.871 -2.753 1.00 0.00 H new ATOM 0 HA ARG A 17 24.326 4.357 -4.077 1.00 0.00 H new ATOM 0 HB2 ARG A 17 22.880 2.188 -5.624 1.00 0.00 H new ATOM 0 HB3 ARG A 17 23.313 3.801 -6.157 1.00 0.00 H new ATOM 0 HG2 ARG A 17 25.760 2.538 -5.385 1.00 0.00 H new ATOM 0 HG3 ARG A 17 24.872 1.347 -6.314 1.00 0.00 H new ATOM 0 HD2 ARG A 17 24.453 3.337 -8.008 1.00 0.00 H new ATOM 0 HD3 ARG A 17 25.793 4.108 -7.182 1.00 0.00 H new ATOM 0 HE ARG A 17 26.515 1.384 -7.850 1.00 0.00 H new ATOM 0 HH11 ARG A 17 26.004 4.585 -9.348 1.00 0.00 H new ATOM 0 HH12 ARG A 17 27.107 4.264 -10.691 1.00 0.00 H new ATOM 0 HH21 ARG A 17 27.917 0.988 -9.560 1.00 0.00 H new ATOM 0 HH22 ARG A 17 28.196 2.209 -10.806 1.00 0.00 H new ATOM 348 N VAL A 18 22.389 3.196 -2.170 1.00 0.00 N ATOM 349 CA VAL A 18 21.143 3.271 -1.426 1.00 0.00 C ATOM 350 C VAL A 18 20.818 4.737 -1.131 1.00 0.00 C ATOM 351 O VAL A 18 19.743 5.221 -1.483 1.00 0.00 O ATOM 352 CB VAL A 18 21.236 2.414 -0.162 1.00 0.00 C ATOM 353 CG1 VAL A 18 20.267 2.913 0.912 1.00 0.00 C ATOM 354 CG2 VAL A 18 20.989 0.938 -0.481 1.00 0.00 C ATOM 0 H VAL A 18 23.192 2.878 -1.627 1.00 0.00 H new ATOM 0 HA VAL A 18 20.321 2.868 -2.017 1.00 0.00 H new ATOM 0 HB VAL A 18 22.248 2.507 0.232 1.00 0.00 H new ATOM 0 HG11 VAL A 18 20.354 2.286 1.800 1.00 0.00 H new ATOM 0 HG12 VAL A 18 20.510 3.944 1.170 1.00 0.00 H new ATOM 0 HG13 VAL A 18 19.247 2.865 0.532 1.00 0.00 H new ATOM 0 HG21 VAL A 18 21.061 0.351 0.435 1.00 0.00 H new ATOM 0 HG22 VAL A 18 19.994 0.820 -0.911 1.00 0.00 H new ATOM 0 HG23 VAL A 18 21.736 0.590 -1.195 1.00 0.00 H new ATOM 364 N PHE A 19 21.767 5.402 -0.488 1.00 0.00 N ATOM 365 CA PHE A 19 21.594 6.803 -0.142 1.00 0.00 C ATOM 366 C PHE A 19 21.203 7.627 -1.370 1.00 0.00 C ATOM 367 O PHE A 19 20.675 8.730 -1.240 1.00 0.00 O ATOM 368 CB PHE A 19 22.941 7.303 0.385 1.00 0.00 C ATOM 369 CG PHE A 19 23.584 6.381 1.425 1.00 0.00 C ATOM 370 CD1 PHE A 19 22.811 5.516 2.135 1.00 0.00 C ATOM 371 CD2 PHE A 19 24.925 6.427 1.636 1.00 0.00 C ATOM 372 CE1 PHE A 19 23.407 4.661 3.100 1.00 0.00 C ATOM 373 CE2 PHE A 19 25.522 5.572 2.601 1.00 0.00 C ATOM 374 CZ PHE A 19 24.750 4.707 3.313 1.00 0.00 C ATOM 0 H PHE A 19 22.657 4.997 -0.198 1.00 0.00 H new ATOM 0 HA PHE A 19 20.802 6.908 0.600 1.00 0.00 H new ATOM 0 HB2 PHE A 19 23.627 7.421 -0.454 1.00 0.00 H new ATOM 0 HB3 PHE A 19 22.803 8.290 0.826 1.00 0.00 H new ATOM 0 HD1 PHE A 19 21.745 5.479 1.965 1.00 0.00 H new ATOM 0 HD2 PHE A 19 25.537 7.113 1.070 1.00 0.00 H new ATOM 0 HE1 PHE A 19 22.794 3.974 3.665 1.00 0.00 H new ATOM 0 HE2 PHE A 19 26.588 5.609 2.769 1.00 0.00 H new ATOM 0 HZ PHE A 19 25.203 4.057 4.047 1.00 0.00 H new ATOM 384 N ASN A 20 21.477 7.060 -2.535 1.00 0.00 N ATOM 385 CA ASN A 20 21.161 7.728 -3.786 1.00 0.00 C ATOM 386 C ASN A 20 19.654 7.644 -4.037 1.00 0.00 C ATOM 387 O ASN A 20 18.991 8.668 -4.201 1.00 0.00 O ATOM 388 CB ASN A 20 21.874 7.061 -4.963 1.00 0.00 C ATOM 389 CG ASN A 20 22.152 8.069 -6.079 1.00 0.00 C ATOM 390 OD1 ASN A 20 21.761 9.223 -6.021 1.00 0.00 O ATOM 391 ND2 ASN A 20 22.850 7.571 -7.097 1.00 0.00 N ATOM 0 H ASN A 20 21.915 6.145 -2.639 1.00 0.00 H new ATOM 0 HA ASN A 20 21.489 8.764 -3.707 1.00 0.00 H new ATOM 0 HB2 ASN A 20 22.812 6.622 -4.623 1.00 0.00 H new ATOM 0 HB3 ASN A 20 21.262 6.246 -5.349 1.00 0.00 H new ATOM 0 HD21 ASN A 20 23.088 8.165 -7.891 1.00 0.00 H new ATOM 0 HD22 ASN A 20 23.147 6.595 -7.083 1.00 0.00 H new ATOM 398 N ASP A 21 19.158 6.417 -4.059 1.00 0.00 N ATOM 399 CA ASP A 21 17.741 6.185 -4.286 1.00 0.00 C ATOM 400 C ASP A 21 16.931 6.901 -3.204 1.00 0.00 C ATOM 401 O ASP A 21 15.831 7.385 -3.464 1.00 0.00 O ATOM 402 CB ASP A 21 17.408 4.694 -4.217 1.00 0.00 C ATOM 403 CG ASP A 21 17.912 3.863 -5.399 1.00 0.00 C ATOM 404 OD1 ASP A 21 17.172 3.048 -5.969 1.00 0.00 O ATOM 405 OD2 ASP A 21 19.139 4.082 -5.735 1.00 0.00 O ATOM 0 H ASP A 21 19.712 5.571 -3.923 1.00 0.00 H new ATOM 0 HA ASP A 21 17.493 6.564 -5.277 1.00 0.00 H new ATOM 0 HB2 ASP A 21 17.830 4.285 -3.299 1.00 0.00 H new ATOM 0 HB3 ASP A 21 16.326 4.582 -4.148 1.00 0.00 H new ATOM 411 N ALA A 22 17.508 6.947 -2.011 1.00 0.00 N ATOM 412 CA ALA A 22 16.854 7.597 -0.888 1.00 0.00 C ATOM 413 C ALA A 22 16.597 9.065 -1.232 1.00 0.00 C ATOM 414 O ALA A 22 15.805 9.733 -0.569 1.00 0.00 O ATOM 415 CB ALA A 22 17.713 7.433 0.367 1.00 0.00 C ATOM 0 H ALA A 22 18.421 6.545 -1.798 1.00 0.00 H new ATOM 0 HA ALA A 22 15.889 7.133 -0.685 1.00 0.00 H new ATOM 0 HB1 ALA A 22 17.223 7.920 1.210 1.00 0.00 H new ATOM 0 HB2 ALA A 22 17.840 6.373 0.585 1.00 0.00 H new ATOM 0 HB3 ALA A 22 18.689 7.889 0.202 1.00 0.00 H new ATOM 421 N ARG A 23 17.282 9.526 -2.268 1.00 0.00 N ATOM 422 CA ARG A 23 17.139 10.903 -2.708 1.00 0.00 C ATOM 423 C ARG A 23 16.078 11.002 -3.807 1.00 0.00 C ATOM 424 O ARG A 23 16.296 11.652 -4.828 1.00 0.00 O ATOM 425 CB ARG A 23 18.464 11.454 -3.238 1.00 0.00 C ATOM 426 CG ARG A 23 18.624 12.934 -2.886 1.00 0.00 C ATOM 427 CD ARG A 23 17.587 13.786 -3.619 1.00 0.00 C ATOM 428 NE ARG A 23 17.832 15.221 -3.353 1.00 0.00 N ATOM 429 CZ ARG A 23 17.408 15.870 -2.247 1.00 0.00 C ATOM 430 NH1 ARG A 23 16.714 15.213 -1.293 1.00 0.00 N ATOM 431 NH2 ARG A 23 17.684 17.153 -2.112 1.00 0.00 N ATOM 0 H ARG A 23 17.938 8.970 -2.816 1.00 0.00 H new ATOM 0 HA ARG A 23 16.832 11.495 -1.846 1.00 0.00 H new ATOM 0 HB2 ARG A 23 19.293 10.885 -2.817 1.00 0.00 H new ATOM 0 HB3 ARG A 23 18.508 11.327 -4.320 1.00 0.00 H new ATOM 0 HG2 ARG A 23 18.516 13.069 -1.810 1.00 0.00 H new ATOM 0 HG3 ARG A 23 19.627 13.268 -3.150 1.00 0.00 H new ATOM 0 HD2 ARG A 23 17.637 13.593 -4.691 1.00 0.00 H new ATOM 0 HD3 ARG A 23 16.584 13.513 -3.292 1.00 0.00 H new ATOM 0 HE ARG A 23 18.354 15.754 -4.049 1.00 0.00 H new ATOM 0 HH11 ARG A 23 16.507 14.221 -1.405 1.00 0.00 H new ATOM 0 HH12 ARG A 23 16.397 15.709 -0.460 1.00 0.00 H new ATOM 0 HH21 ARG A 23 18.210 17.640 -2.837 1.00 0.00 H new ATOM 0 HH22 ARG A 23 17.371 17.658 -1.283 1.00 0.00 H new ATOM 444 N ASP A 24 14.953 10.347 -3.559 1.00 0.00 N ATOM 445 CA ASP A 24 13.858 10.352 -4.514 1.00 0.00 C ATOM 446 C ASP A 24 12.556 10.696 -3.788 1.00 0.00 C ATOM 447 O ASP A 24 12.104 11.839 -3.824 1.00 0.00 O ATOM 448 CB ASP A 24 13.689 8.978 -5.165 1.00 0.00 C ATOM 449 CG ASP A 24 14.368 8.819 -6.526 1.00 0.00 C ATOM 450 OD1 ASP A 24 15.065 9.728 -7.003 1.00 0.00 O ATOM 451 OD2 ASP A 24 14.156 7.690 -7.113 1.00 0.00 O ATOM 0 H ASP A 24 14.776 9.809 -2.710 1.00 0.00 H new ATOM 0 HA ASP A 24 14.085 11.090 -5.284 1.00 0.00 H new ATOM 0 HB2 ASP A 24 14.085 8.221 -4.488 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.624 8.776 -5.281 1.00 0.00 H new ATOM 457 N ILE A 25 11.990 9.685 -3.146 1.00 0.00 N ATOM 458 CA ILE A 25 10.748 9.865 -2.413 1.00 0.00 C ATOM 459 C ILE A 25 10.632 8.783 -1.339 1.00 0.00 C ATOM 460 O ILE A 25 10.524 9.089 -0.152 1.00 0.00 O ATOM 461 CB ILE A 25 9.558 9.907 -3.375 1.00 0.00 C ATOM 462 CG1 ILE A 25 9.625 11.140 -4.278 1.00 0.00 C ATOM 463 CG2 ILE A 25 8.234 9.824 -2.613 1.00 0.00 C ATOM 464 CD1 ILE A 25 10.428 10.848 -5.547 1.00 0.00 C ATOM 0 H ILE A 25 12.368 8.738 -3.118 1.00 0.00 H new ATOM 0 HA ILE A 25 10.746 10.826 -1.899 1.00 0.00 H new ATOM 0 HB ILE A 25 9.611 9.032 -4.023 1.00 0.00 H new ATOM 0 HG12 ILE A 25 8.616 11.454 -4.546 1.00 0.00 H new ATOM 0 HG13 ILE A 25 10.083 11.967 -3.736 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.405 9.856 -3.320 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.196 8.891 -2.051 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.157 10.666 -1.925 1.00 0.00 H new ATOM 0 HD11 ILE A 25 10.460 11.741 -6.171 1.00 0.00 H new ATOM 0 HD12 ILE A 25 11.443 10.558 -5.276 1.00 0.00 H new ATOM 0 HD13 ILE A 25 9.954 10.037 -6.099 1.00 0.00 H new ATOM 476 N ILE A 26 10.659 7.538 -1.793 1.00 0.00 N ATOM 477 CA ILE A 26 10.560 6.408 -0.886 1.00 0.00 C ATOM 478 C ILE A 26 11.574 5.338 -1.296 1.00 0.00 C ATOM 479 O ILE A 26 11.320 4.145 -1.142 1.00 0.00 O ATOM 480 CB ILE A 26 9.119 5.897 -0.823 1.00 0.00 C ATOM 481 CG1 ILE A 26 8.129 7.059 -0.725 1.00 0.00 C ATOM 482 CG2 ILE A 26 8.941 4.895 0.320 1.00 0.00 C ATOM 483 CD1 ILE A 26 8.365 7.876 0.547 1.00 0.00 C ATOM 0 H ILE A 26 10.748 7.288 -2.778 1.00 0.00 H new ATOM 0 HA ILE A 26 10.812 6.713 0.130 1.00 0.00 H new ATOM 0 HB ILE A 26 8.904 5.368 -1.751 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.231 7.703 -1.599 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.109 6.674 -0.730 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.908 4.548 0.342 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.606 4.045 0.166 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.182 5.377 1.267 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.648 8.696 0.591 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.238 7.235 1.420 1.00 0.00 H new ATOM 0 HD13 ILE A 26 9.377 8.280 0.537 1.00 0.00 H new ATOM 495 N GLN A 27 12.703 5.805 -1.810 1.00 0.00 N ATOM 496 CA GLN A 27 13.756 4.903 -2.244 1.00 0.00 C ATOM 497 C GLN A 27 13.156 3.689 -2.955 1.00 0.00 C ATOM 498 O GLN A 27 13.758 2.615 -2.973 1.00 0.00 O ATOM 499 CB GLN A 27 14.629 4.473 -1.064 1.00 0.00 C ATOM 500 CG GLN A 27 15.652 3.419 -1.494 1.00 0.00 C ATOM 501 CD GLN A 27 16.985 3.622 -0.772 1.00 0.00 C ATOM 502 OE1 GLN A 27 18.054 3.382 -1.309 1.00 0.00 O ATOM 503 NE2 GLN A 27 16.863 4.079 0.471 1.00 0.00 N ATOM 0 H GLN A 27 12.911 6.796 -1.935 1.00 0.00 H new ATOM 0 HA GLN A 27 14.394 5.433 -2.951 1.00 0.00 H new ATOM 0 HB2 GLN A 27 15.146 5.341 -0.654 1.00 0.00 H new ATOM 0 HB3 GLN A 27 14.000 4.072 -0.269 1.00 0.00 H new ATOM 0 HG2 GLN A 27 15.266 2.423 -1.278 1.00 0.00 H new ATOM 0 HG3 GLN A 27 15.806 3.475 -2.572 1.00 0.00 H new ATOM 0 HE21 GLN A 27 15.937 4.259 0.860 1.00 0.00 H new ATOM 0 HE22 GLN A 27 17.695 4.249 1.036 1.00 0.00 H new ATOM 512 N ARG A 28 11.978 3.898 -3.524 1.00 0.00 N ATOM 513 CA ARG A 28 11.290 2.834 -4.234 1.00 0.00 C ATOM 514 C ARG A 28 10.001 3.363 -4.865 1.00 0.00 C ATOM 515 O ARG A 28 9.954 3.619 -6.068 1.00 0.00 O ATOM 516 CB ARG A 28 10.951 1.674 -3.295 1.00 0.00 C ATOM 517 CG ARG A 28 9.638 1.004 -3.703 1.00 0.00 C ATOM 518 CD ARG A 28 9.647 -0.483 -3.344 1.00 0.00 C ATOM 519 NE ARG A 28 8.442 -1.144 -3.894 1.00 0.00 N ATOM 520 CZ ARG A 28 8.319 -2.479 -4.059 1.00 0.00 C ATOM 521 NH1 ARG A 28 9.328 -3.307 -3.718 1.00 0.00 N ATOM 522 NH2 ARG A 28 7.196 -2.961 -4.560 1.00 0.00 N ATOM 0 H ARG A 28 11.482 4.789 -3.508 1.00 0.00 H new ATOM 0 HA ARG A 28 11.958 2.471 -5.015 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.758 0.941 -3.311 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.874 2.041 -2.271 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.804 1.497 -3.204 1.00 0.00 H new ATOM 0 HG3 ARG A 28 9.483 1.122 -4.775 1.00 0.00 H new ATOM 0 HD2 ARG A 28 10.545 -0.956 -3.742 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.676 -0.604 -2.261 1.00 0.00 H new ATOM 0 HE ARG A 28 7.655 -0.554 -4.165 1.00 0.00 H new ATOM 0 HH11 ARG A 28 10.192 -2.926 -3.332 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.227 -4.314 -3.846 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.438 -2.328 -4.816 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.086 -3.967 -4.691 1.00 0.00 H new ATOM 535 N MET A 29 8.987 3.513 -4.026 1.00 0.00 N ATOM 536 CA MET A 29 7.701 4.007 -4.486 1.00 0.00 C ATOM 537 C MET A 29 7.876 5.199 -5.429 1.00 0.00 C ATOM 538 O MET A 29 6.938 5.596 -6.117 1.00 0.00 O ATOM 539 CB MET A 29 6.854 4.428 -3.283 1.00 0.00 C ATOM 540 CG MET A 29 7.182 3.573 -2.057 1.00 0.00 C ATOM 541 SD MET A 29 5.794 3.559 -0.934 1.00 0.00 S ATOM 542 CE MET A 29 5.662 1.805 -0.627 1.00 0.00 C ATOM 0 H MET A 29 9.030 3.301 -3.029 1.00 0.00 H new ATOM 0 HA MET A 29 7.201 3.207 -5.031 1.00 0.00 H new ATOM 0 HB2 MET A 29 7.034 5.479 -3.057 1.00 0.00 H new ATOM 0 HB3 MET A 29 5.796 4.331 -3.526 1.00 0.00 H new ATOM 0 HG2 MET A 29 7.421 2.555 -2.366 1.00 0.00 H new ATOM 0 HG3 MET A 29 8.064 3.968 -1.553 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.837 1.617 0.061 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.477 1.284 -1.566 1.00 0.00 H new ATOM 0 HE3 MET A 29 6.591 1.442 -0.188 1.00 0.00 H new ATOM 552 N HIS A 30 9.088 5.737 -5.430 1.00 0.00 N ATOM 553 CA HIS A 30 9.399 6.877 -6.276 1.00 0.00 C ATOM 554 C HIS A 30 9.358 6.451 -7.744 1.00 0.00 C ATOM 555 O HIS A 30 9.030 7.254 -8.618 1.00 0.00 O ATOM 556 CB HIS A 30 10.738 7.500 -5.876 1.00 0.00 C ATOM 557 CG HIS A 30 11.857 6.498 -5.710 1.00 0.00 C ATOM 558 ND1 HIS A 30 12.136 5.523 -6.652 1.00 0.00 N ATOM 559 CD2 HIS A 30 12.761 6.333 -4.703 1.00 0.00 C ATOM 560 CE1 HIS A 30 13.164 4.808 -6.220 1.00 0.00 C ATOM 561 NE2 HIS A 30 13.550 5.310 -5.012 1.00 0.00 N ATOM 0 H HIS A 30 9.865 5.405 -4.859 1.00 0.00 H new ATOM 0 HA HIS A 30 8.647 7.654 -6.138 1.00 0.00 H new ATOM 0 HB2 HIS A 30 11.027 8.230 -6.632 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.609 8.044 -4.940 1.00 0.00 H new ATOM 0 HD2 HIS A 30 12.825 6.932 -3.807 1.00 0.00 H new ATOM 0 HE1 HIS A 30 13.617 3.973 -6.734 1.00 0.00 H new ATOM 0 HE2 HIS A 30 14.318 4.958 -4.440 1.00 0.00 H new ATOM 569 N LEU A 31 9.695 5.190 -7.972 1.00 0.00 N ATOM 570 CA LEU A 31 9.701 4.649 -9.320 1.00 0.00 C ATOM 571 C LEU A 31 8.262 4.370 -9.759 1.00 0.00 C ATOM 572 O LEU A 31 7.316 4.886 -9.165 1.00 0.00 O ATOM 573 CB LEU A 31 10.616 3.426 -9.402 1.00 0.00 C ATOM 574 CG LEU A 31 11.857 3.575 -10.286 1.00 0.00 C ATOM 575 CD1 LEU A 31 12.632 2.259 -10.368 1.00 0.00 C ATOM 576 CD2 LEU A 31 11.483 4.107 -11.671 1.00 0.00 C ATOM 0 H LEU A 31 9.966 4.527 -7.245 1.00 0.00 H new ATOM 0 HA LEU A 31 10.114 5.375 -10.020 1.00 0.00 H new ATOM 0 HB2 LEU A 31 10.941 3.172 -8.393 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.031 2.583 -9.770 1.00 0.00 H new ATOM 0 HG LEU A 31 12.518 4.310 -9.826 1.00 0.00 H new ATOM 0 HD11 LEU A 31 13.509 2.392 -11.002 1.00 0.00 H new ATOM 0 HD12 LEU A 31 12.949 1.960 -9.369 1.00 0.00 H new ATOM 0 HD13 LEU A 31 11.992 1.485 -10.792 1.00 0.00 H new ATOM 0 HD21 LEU A 31 12.383 4.204 -12.279 1.00 0.00 H new ATOM 0 HD22 LEU A 31 10.792 3.415 -12.152 1.00 0.00 H new ATOM 0 HD23 LEU A 31 11.007 5.082 -11.570 1.00 0.00 H new ATOM 588 N ARG A 32 8.140 3.555 -10.796 1.00 0.00 N ATOM 589 CA ARG A 32 6.833 3.200 -11.322 1.00 0.00 C ATOM 590 C ARG A 32 6.978 2.243 -12.507 1.00 0.00 C ATOM 591 O ARG A 32 6.066 2.119 -13.323 1.00 0.00 O ATOM 592 CB ARG A 32 6.065 4.446 -11.770 1.00 0.00 C ATOM 593 CG ARG A 32 4.598 4.113 -12.050 1.00 0.00 C ATOM 594 CD ARG A 32 3.690 4.672 -10.953 1.00 0.00 C ATOM 595 NE ARG A 32 2.591 5.458 -11.556 1.00 0.00 N ATOM 596 CZ ARG A 32 1.416 5.712 -10.941 1.00 0.00 C ATOM 597 NH1 ARG A 32 1.178 5.242 -9.698 1.00 0.00 N ATOM 598 NH2 ARG A 32 0.505 6.426 -11.575 1.00 0.00 N ATOM 0 H ARG A 32 8.926 3.130 -11.287 1.00 0.00 H new ATOM 0 HA ARG A 32 6.275 2.710 -10.524 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.127 5.213 -10.998 1.00 0.00 H new ATOM 0 HB3 ARG A 32 6.526 4.859 -12.667 1.00 0.00 H new ATOM 0 HG2 ARG A 32 4.305 4.527 -13.015 1.00 0.00 H new ATOM 0 HG3 ARG A 32 4.473 3.032 -12.115 1.00 0.00 H new ATOM 0 HD2 ARG A 32 3.280 3.856 -10.358 1.00 0.00 H new ATOM 0 HD3 ARG A 32 4.269 5.301 -10.276 1.00 0.00 H new ATOM 0 HE ARG A 32 2.730 5.831 -12.495 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.888 4.691 -9.217 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.288 5.438 -9.240 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.694 6.776 -12.514 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -0.388 6.628 -11.126 1.00 0.00 H new ATOM 611 N GLN A 33 8.131 1.594 -12.564 1.00 0.00 N ATOM 612 CA GLN A 33 8.407 0.653 -13.636 1.00 0.00 C ATOM 613 C GLN A 33 7.346 -0.449 -13.661 1.00 0.00 C ATOM 614 O GLN A 33 7.256 -1.208 -14.625 1.00 0.00 O ATOM 615 CB GLN A 33 9.810 0.059 -13.496 1.00 0.00 C ATOM 616 CG GLN A 33 9.836 -1.044 -12.436 1.00 0.00 C ATOM 617 CD GLN A 33 10.185 -0.474 -11.060 1.00 0.00 C ATOM 618 OE1 GLN A 33 11.299 -0.589 -10.576 1.00 0.00 O ATOM 619 NE2 GLN A 33 9.174 0.146 -10.459 1.00 0.00 N ATOM 0 H GLN A 33 8.885 1.701 -11.885 1.00 0.00 H new ATOM 0 HA GLN A 33 8.368 1.190 -14.584 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.135 -0.345 -14.455 1.00 0.00 H new ATOM 0 HB3 GLN A 33 10.516 0.844 -13.226 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.864 -1.536 -12.394 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.566 -1.804 -12.715 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.266 0.207 -10.920 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.306 0.561 -9.537 1.00 0.00 H new ATOM 628 N TYR A 34 6.568 -0.502 -12.589 1.00 0.00 N ATOM 629 CA TYR A 34 5.516 -1.498 -12.476 1.00 0.00 C ATOM 630 C TYR A 34 4.206 -0.983 -13.077 1.00 0.00 C ATOM 631 O TYR A 34 3.124 -1.349 -12.620 1.00 0.00 O ATOM 632 CB TYR A 34 5.318 -1.734 -10.978 1.00 0.00 C ATOM 633 CG TYR A 34 4.350 -0.753 -10.315 1.00 0.00 C ATOM 634 CD1 TYR A 34 4.784 0.505 -9.950 1.00 0.00 C ATOM 635 CD2 TYR A 34 3.041 -1.126 -10.084 1.00 0.00 C ATOM 636 CE1 TYR A 34 3.872 1.428 -9.326 1.00 0.00 C ATOM 637 CE2 TYR A 34 2.129 -0.201 -9.460 1.00 0.00 C ATOM 638 CZ TYR A 34 2.590 1.029 -9.112 1.00 0.00 C ATOM 639 OH TYR A 34 1.729 1.902 -8.523 1.00 0.00 O ATOM 0 H TYR A 34 6.645 0.129 -11.791 1.00 0.00 H new ATOM 0 HA TYR A 34 5.790 -2.408 -13.010 1.00 0.00 H new ATOM 0 HB2 TYR A 34 4.951 -2.749 -10.826 1.00 0.00 H new ATOM 0 HB3 TYR A 34 6.285 -1.667 -10.479 1.00 0.00 H new ATOM 0 HD1 TYR A 34 5.808 0.797 -10.132 1.00 0.00 H new ATOM 0 HD2 TYR A 34 2.701 -2.110 -10.371 1.00 0.00 H new ATOM 0 HE1 TYR A 34 4.199 2.415 -9.034 1.00 0.00 H new ATOM 0 HE2 TYR A 34 1.102 -0.479 -9.273 1.00 0.00 H new ATOM 0 HH TYR A 34 0.848 1.483 -8.434 1.00 0.00 H new ATOM 649 N GLU A 35 4.347 -0.142 -14.090 1.00 0.00 N ATOM 650 CA GLU A 35 3.189 0.427 -14.758 1.00 0.00 C ATOM 651 C GLU A 35 2.293 -0.686 -15.306 1.00 0.00 C ATOM 652 O GLU A 35 2.360 -1.825 -14.848 1.00 0.00 O ATOM 653 CB GLU A 35 3.613 1.387 -15.871 1.00 0.00 C ATOM 654 CG GLU A 35 2.709 2.620 -15.904 1.00 0.00 C ATOM 655 CD GLU A 35 2.824 3.348 -17.246 1.00 0.00 C ATOM 656 OE1 GLU A 35 3.322 2.770 -18.224 1.00 0.00 O ATOM 657 OE2 GLU A 35 2.374 4.557 -17.251 1.00 0.00 O ATOM 0 H GLU A 35 5.246 0.160 -14.465 1.00 0.00 H new ATOM 0 HA GLU A 35 2.619 1.001 -14.027 1.00 0.00 H new ATOM 0 HB2 GLU A 35 4.647 1.694 -15.717 1.00 0.00 H new ATOM 0 HB3 GLU A 35 3.572 0.876 -16.833 1.00 0.00 H new ATOM 0 HG2 GLU A 35 1.674 2.321 -15.736 1.00 0.00 H new ATOM 0 HG3 GLU A 35 2.981 3.297 -15.094 1.00 0.00 H new ATOM 665 N LEU A 36 1.473 -0.315 -16.280 1.00 0.00 N ATOM 666 CA LEU A 36 0.565 -1.268 -16.895 1.00 0.00 C ATOM 667 C LEU A 36 1.302 -2.588 -17.135 1.00 0.00 C ATOM 668 O LEU A 36 0.683 -3.650 -17.171 1.00 0.00 O ATOM 669 CB LEU A 36 -0.058 -0.674 -18.159 1.00 0.00 C ATOM 670 CG LEU A 36 0.884 -0.495 -19.352 1.00 0.00 C ATOM 671 CD1 LEU A 36 2.036 0.450 -19.004 1.00 0.00 C ATOM 672 CD2 LEU A 36 1.386 -1.848 -19.861 1.00 0.00 C ATOM 0 H LEU A 36 1.419 0.631 -16.657 1.00 0.00 H new ATOM 0 HA LEU A 36 -0.269 -1.485 -16.227 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.885 -1.314 -18.467 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -0.483 0.298 -17.908 1.00 0.00 H new ATOM 0 HG LEU A 36 0.323 -0.033 -20.164 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.690 0.560 -19.869 1.00 0.00 H new ATOM 0 HD12 LEU A 36 1.636 1.425 -18.726 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.604 0.039 -18.169 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.053 -1.693 -20.709 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.925 -2.359 -19.064 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.538 -2.457 -20.174 1.00 0.00 H new ATOM 684 N LEU A 37 2.612 -2.476 -17.294 1.00 0.00 N ATOM 685 CA LEU A 37 3.440 -3.647 -17.528 1.00 0.00 C ATOM 686 C LEU A 37 2.919 -4.812 -16.686 1.00 0.00 C ATOM 687 O LEU A 37 3.652 -5.761 -16.410 1.00 0.00 O ATOM 688 CB LEU A 37 4.914 -3.320 -17.281 1.00 0.00 C ATOM 689 CG LEU A 37 5.810 -3.281 -18.521 1.00 0.00 C ATOM 690 CD1 LEU A 37 7.197 -2.734 -18.178 1.00 0.00 C ATOM 691 CD2 LEU A 37 5.885 -4.657 -19.186 1.00 0.00 C ATOM 0 H LEU A 37 3.121 -1.592 -17.265 1.00 0.00 H new ATOM 0 HA LEU A 37 3.377 -3.955 -18.572 1.00 0.00 H new ATOM 0 HB2 LEU A 37 4.972 -2.351 -16.784 1.00 0.00 H new ATOM 0 HB3 LEU A 37 5.318 -4.058 -16.588 1.00 0.00 H new ATOM 0 HG LEU A 37 5.364 -2.598 -19.244 1.00 0.00 H new ATOM 0 HD11 LEU A 37 7.814 -2.717 -19.077 1.00 0.00 H new ATOM 0 HD12 LEU A 37 7.102 -1.722 -17.784 1.00 0.00 H new ATOM 0 HD13 LEU A 37 7.665 -3.373 -17.429 1.00 0.00 H new ATOM 0 HD21 LEU A 37 6.528 -4.602 -20.065 1.00 0.00 H new ATOM 0 HD22 LEU A 37 6.295 -5.380 -18.481 1.00 0.00 H new ATOM 0 HD23 LEU A 37 4.885 -4.971 -19.487 1.00 0.00 H new TER 703 LEU A 37