USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 226 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 224 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 231 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 232 LYS NZ :NH3+ -150:sc= 1.27 (180deg=1.03) USER MOD Single : A 240 MET CE :methyl -120:sc= -0.122 (180deg=-3.91!) USER MOD Single : A 250 GLN : amide:sc= -0.124 K(o=-0.12,f=-1.3) USER MOD Single : A 251 ASN : amide:sc= 0.985 K(o=0.98,f=-9!) USER MOD ----------------------------------------------------------------- ATOM 30 N PRO A 222 -13.536 -2.022 4.572 1.00 0.00 N ATOM 31 CA PRO A 222 -13.515 -1.078 3.473 1.00 0.00 C ATOM 32 C PRO A 222 -13.593 -1.795 2.128 1.00 0.00 C ATOM 33 O PRO A 222 -13.494 -3.019 2.020 1.00 0.00 O ATOM 34 CB PRO A 222 -12.217 -0.279 3.595 1.00 0.00 C ATOM 35 CG PRO A 222 -11.374 -1.003 4.643 1.00 0.00 C ATOM 36 CD PRO A 222 -12.246 -2.108 5.226 1.00 0.00 C ATOM 0 HA PRO A 222 -14.380 -0.417 3.521 1.00 0.00 H new ATOM 0 HB2 PRO A 222 -11.696 -0.233 2.639 1.00 0.00 H new ATOM 0 HB3 PRO A 222 -12.418 0.748 3.898 1.00 0.00 H new ATOM 0 HG2 PRO A 222 -10.473 -1.419 4.193 1.00 0.00 H new ATOM 0 HG3 PRO A 222 -11.052 -0.313 5.423 1.00 0.00 H new ATOM 0 HD2 PRO A 222 -11.793 -3.085 5.058 1.00 0.00 H new ATOM 0 HD3 PRO A 222 -12.352 -1.987 6.304 1.00 0.00 H new ATOM 44 N GLU A 223 -13.753 -0.992 1.086 1.00 0.00 N ATOM 45 CA GLU A 223 -13.895 -1.430 -0.292 1.00 0.00 C ATOM 46 C GLU A 223 -12.572 -1.976 -0.839 1.00 0.00 C ATOM 47 O GLU A 223 -12.585 -2.852 -1.703 1.00 0.00 O ATOM 48 CB GLU A 223 -14.450 -0.229 -1.077 1.00 0.00 C ATOM 49 CG GLU A 223 -15.924 -0.069 -0.655 1.00 0.00 C ATOM 50 CD GLU A 223 -16.545 1.323 -0.705 1.00 0.00 C ATOM 51 OE1 GLU A 223 -15.849 2.338 -0.924 1.00 0.00 O ATOM 52 OE2 GLU A 223 -17.757 1.420 -0.395 1.00 0.00 O ATOM 0 H GLU A 223 -13.789 0.023 1.183 1.00 0.00 H new ATOM 0 HA GLU A 223 -14.587 -2.267 -0.386 1.00 0.00 H new ATOM 0 HB2 GLU A 223 -13.883 0.675 -0.854 1.00 0.00 H new ATOM 0 HB3 GLU A 223 -14.371 -0.398 -2.151 1.00 0.00 H new ATOM 0 HG2 GLU A 223 -16.524 -0.723 -1.288 1.00 0.00 H new ATOM 0 HG3 GLU A 223 -16.019 -0.439 0.366 1.00 0.00 H new ATOM 59 N HIS A 224 -11.437 -1.567 -0.272 1.00 0.00 N ATOM 60 CA HIS A 224 -10.127 -2.134 -0.552 1.00 0.00 C ATOM 61 C HIS A 224 -9.490 -2.557 0.766 1.00 0.00 C ATOM 62 O HIS A 224 -10.004 -2.253 1.843 1.00 0.00 O ATOM 63 CB HIS A 224 -9.269 -1.129 -1.330 1.00 0.00 C ATOM 64 CG HIS A 224 -9.916 -0.693 -2.619 1.00 0.00 C ATOM 65 ND1 HIS A 224 -10.663 0.449 -2.827 1.00 0.00 N ATOM 66 CD2 HIS A 224 -9.891 -1.397 -3.791 1.00 0.00 C ATOM 67 CE1 HIS A 224 -11.059 0.440 -4.111 1.00 0.00 C ATOM 68 NE2 HIS A 224 -10.586 -0.649 -4.744 1.00 0.00 N ATOM 0 H HIS A 224 -11.408 -0.811 0.413 1.00 0.00 H new ATOM 0 HA HIS A 224 -10.216 -3.017 -1.185 1.00 0.00 H new ATOM 0 HB2 HIS A 224 -9.084 -0.254 -0.706 1.00 0.00 H new ATOM 0 HB3 HIS A 224 -8.299 -1.576 -1.547 1.00 0.00 H new ATOM 0 HD2 HIS A 224 -9.420 -2.356 -3.951 1.00 0.00 H new ATOM 0 HE1 HIS A 224 -11.672 1.201 -4.571 1.00 0.00 H new ATOM 0 HE2 HIS A 224 -10.711 -0.883 -5.729 1.00 0.00 H new ATOM 76 N ILE A 225 -8.382 -3.281 0.684 1.00 0.00 N ATOM 77 CA ILE A 225 -7.587 -3.759 1.802 1.00 0.00 C ATOM 78 C ILE A 225 -6.139 -3.389 1.455 1.00 0.00 C ATOM 79 O ILE A 225 -5.804 -3.355 0.269 1.00 0.00 O ATOM 80 CB ILE A 225 -7.881 -5.263 1.969 1.00 0.00 C ATOM 81 CG1 ILE A 225 -9.305 -5.348 2.566 1.00 0.00 C ATOM 82 CG2 ILE A 225 -6.835 -6.023 2.802 1.00 0.00 C ATOM 83 CD1 ILE A 225 -9.622 -6.691 3.186 1.00 0.00 C ATOM 0 H ILE A 225 -7.994 -3.565 -0.216 1.00 0.00 H new ATOM 0 HA ILE A 225 -7.812 -3.316 2.772 1.00 0.00 H new ATOM 0 HB ILE A 225 -7.822 -5.766 1.004 1.00 0.00 H new ATOM 0 HG12 ILE A 225 -9.420 -4.572 3.322 1.00 0.00 H new ATOM 0 HG13 ILE A 225 -10.032 -5.139 1.781 1.00 0.00 H new ATOM 0 HG21 ILE A 225 -7.118 -7.074 2.870 1.00 0.00 H new ATOM 0 HG22 ILE A 225 -5.859 -5.940 2.324 1.00 0.00 H new ATOM 0 HG23 ILE A 225 -6.786 -5.595 3.803 1.00 0.00 H new ATOM 0 HD11 ILE A 225 -10.637 -6.678 3.584 1.00 0.00 H new ATOM 0 HD12 ILE A 225 -9.540 -7.470 2.428 1.00 0.00 H new ATOM 0 HD13 ILE A 225 -8.918 -6.894 3.993 1.00 0.00 H new ATOM 95 N PRO A 226 -5.277 -3.056 2.424 1.00 0.00 N ATOM 96 CA PRO A 226 -3.893 -2.738 2.128 1.00 0.00 C ATOM 97 C PRO A 226 -3.065 -4.011 1.994 1.00 0.00 C ATOM 98 O PRO A 226 -3.460 -5.085 2.447 1.00 0.00 O ATOM 99 CB PRO A 226 -3.415 -1.889 3.291 1.00 0.00 C ATOM 100 CG PRO A 226 -4.255 -2.405 4.471 1.00 0.00 C ATOM 101 CD PRO A 226 -5.501 -3.054 3.858 1.00 0.00 C ATOM 0 HA PRO A 226 -3.790 -2.208 1.181 1.00 0.00 H new ATOM 0 HB2 PRO A 226 -2.347 -2.016 3.471 1.00 0.00 H new ATOM 0 HB3 PRO A 226 -3.583 -0.827 3.111 1.00 0.00 H new ATOM 0 HG2 PRO A 226 -3.692 -3.126 5.063 1.00 0.00 H new ATOM 0 HG3 PRO A 226 -4.530 -1.589 5.139 1.00 0.00 H new ATOM 0 HD2 PRO A 226 -5.640 -4.068 4.234 1.00 0.00 H new ATOM 0 HD3 PRO A 226 -6.400 -2.493 4.113 1.00 0.00 H new ATOM 109 N ASP A 227 -1.874 -3.873 1.427 1.00 0.00 N ATOM 110 CA ASP A 227 -0.968 -4.999 1.220 1.00 0.00 C ATOM 111 C ASP A 227 -0.241 -5.277 2.542 1.00 0.00 C ATOM 112 O ASP A 227 0.456 -4.388 3.050 1.00 0.00 O ATOM 113 CB ASP A 227 0.011 -4.724 0.073 1.00 0.00 C ATOM 114 CG ASP A 227 0.887 -5.937 -0.274 1.00 0.00 C ATOM 115 OD1 ASP A 227 0.963 -6.919 0.502 1.00 0.00 O ATOM 116 OD2 ASP A 227 1.481 -5.933 -1.377 1.00 0.00 O ATOM 0 H ASP A 227 -1.508 -2.980 1.098 1.00 0.00 H new ATOM 0 HA ASP A 227 -1.534 -5.883 0.927 1.00 0.00 H new ATOM 0 HB2 ASP A 227 -0.550 -4.423 -0.812 1.00 0.00 H new ATOM 0 HB3 ASP A 227 0.653 -3.885 0.344 1.00 0.00 H new ATOM 121 N PRO A 228 -0.440 -6.446 3.176 1.00 0.00 N ATOM 122 CA PRO A 228 0.208 -6.770 4.437 1.00 0.00 C ATOM 123 C PRO A 228 1.644 -7.268 4.236 1.00 0.00 C ATOM 124 O PRO A 228 2.496 -7.075 5.107 1.00 0.00 O ATOM 125 CB PRO A 228 -0.661 -7.887 5.018 1.00 0.00 C ATOM 126 CG PRO A 228 -1.123 -8.651 3.777 1.00 0.00 C ATOM 127 CD PRO A 228 -1.302 -7.542 2.746 1.00 0.00 C ATOM 0 HA PRO A 228 0.289 -5.898 5.085 1.00 0.00 H new ATOM 0 HB2 PRO A 228 -0.095 -8.526 5.697 1.00 0.00 H new ATOM 0 HB3 PRO A 228 -1.504 -7.489 5.583 1.00 0.00 H new ATOM 0 HG2 PRO A 228 -0.385 -9.386 3.456 1.00 0.00 H new ATOM 0 HG3 PRO A 228 -2.053 -9.190 3.957 1.00 0.00 H new ATOM 0 HD2 PRO A 228 -1.025 -7.888 1.750 1.00 0.00 H new ATOM 0 HD3 PRO A 228 -2.343 -7.222 2.695 1.00 0.00 H new ATOM 135 N ASP A 229 1.890 -7.967 3.129 1.00 0.00 N ATOM 136 CA ASP A 229 3.109 -8.720 2.874 1.00 0.00 C ATOM 137 C ASP A 229 4.217 -7.779 2.419 1.00 0.00 C ATOM 138 O ASP A 229 5.387 -7.976 2.760 1.00 0.00 O ATOM 139 CB ASP A 229 2.834 -9.779 1.805 1.00 0.00 C ATOM 140 CG ASP A 229 4.031 -10.704 1.609 1.00 0.00 C ATOM 141 OD1 ASP A 229 4.469 -11.324 2.606 1.00 0.00 O ATOM 142 OD2 ASP A 229 4.536 -10.800 0.470 1.00 0.00 O ATOM 0 H ASP A 229 1.221 -8.024 2.361 1.00 0.00 H new ATOM 0 HA ASP A 229 3.432 -9.214 3.791 1.00 0.00 H new ATOM 0 HB2 ASP A 229 1.962 -10.367 2.091 1.00 0.00 H new ATOM 0 HB3 ASP A 229 2.593 -9.290 0.861 1.00 0.00 H new ATOM 147 N ALA A 230 3.837 -6.723 1.698 1.00 0.00 N ATOM 148 CA ALA A 230 4.738 -5.660 1.309 1.00 0.00 C ATOM 149 C ALA A 230 5.374 -5.004 2.537 1.00 0.00 C ATOM 150 O ALA A 230 4.741 -4.797 3.579 1.00 0.00 O ATOM 151 CB ALA A 230 3.973 -4.626 0.484 1.00 0.00 C ATOM 0 H ALA A 230 2.881 -6.589 1.368 1.00 0.00 H new ATOM 0 HA ALA A 230 5.542 -6.081 0.705 1.00 0.00 H new ATOM 0 HB1 ALA A 230 4.649 -3.823 0.189 1.00 0.00 H new ATOM 0 HB2 ALA A 230 3.564 -5.102 -0.407 1.00 0.00 H new ATOM 0 HB3 ALA A 230 3.159 -4.214 1.081 1.00 0.00 H new ATOM 157 N LYS A 231 6.627 -4.596 2.362 1.00 0.00 N ATOM 158 CA LYS A 231 7.389 -3.727 3.246 1.00 0.00 C ATOM 159 C LYS A 231 8.055 -2.666 2.388 1.00 0.00 C ATOM 160 O LYS A 231 8.164 -2.836 1.167 1.00 0.00 O ATOM 161 CB LYS A 231 8.464 -4.536 3.985 1.00 0.00 C ATOM 162 CG LYS A 231 7.917 -5.185 5.258 1.00 0.00 C ATOM 163 CD LYS A 231 8.650 -6.492 5.576 1.00 0.00 C ATOM 164 CE LYS A 231 8.010 -7.598 4.735 1.00 0.00 C ATOM 165 NZ LYS A 231 8.624 -8.911 4.982 1.00 0.00 N ATOM 0 H LYS A 231 7.169 -4.883 1.547 1.00 0.00 H new ATOM 0 HA LYS A 231 6.731 -3.272 3.986 1.00 0.00 H new ATOM 0 HB2 LYS A 231 8.855 -5.309 3.323 1.00 0.00 H new ATOM 0 HB3 LYS A 231 9.298 -3.883 4.241 1.00 0.00 H new ATOM 0 HG2 LYS A 231 8.022 -4.494 6.095 1.00 0.00 H new ATOM 0 HG3 LYS A 231 6.852 -5.383 5.139 1.00 0.00 H new ATOM 0 HD2 LYS A 231 9.712 -6.401 5.346 1.00 0.00 H new ATOM 0 HD3 LYS A 231 8.573 -6.725 6.638 1.00 0.00 H new ATOM 0 HE2 LYS A 231 6.944 -7.650 4.957 1.00 0.00 H new ATOM 0 HE3 LYS A 231 8.104 -7.348 3.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 231 8.158 -9.629 4.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 231 9.636 -8.871 4.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 231 8.512 -9.163 5.985 1.00 0.00 H new ATOM 179 N LYS A 232 8.494 -1.592 3.046 1.00 0.00 N ATOM 180 CA LYS A 232 9.265 -0.515 2.439 1.00 0.00 C ATOM 181 C LYS A 232 10.353 -1.066 1.520 1.00 0.00 C ATOM 182 O LYS A 232 11.033 -2.016 1.930 1.00 0.00 O ATOM 183 CB LYS A 232 9.907 0.378 3.513 1.00 0.00 C ATOM 184 CG LYS A 232 9.285 1.761 3.516 1.00 0.00 C ATOM 185 CD LYS A 232 10.177 2.791 4.192 1.00 0.00 C ATOM 186 CE LYS A 232 10.295 2.557 5.695 1.00 0.00 C ATOM 187 NZ LYS A 232 11.549 1.861 6.042 1.00 0.00 N ATOM 0 H LYS A 232 8.317 -1.447 4.040 1.00 0.00 H new ATOM 0 HA LYS A 232 8.572 0.083 1.847 1.00 0.00 H new ATOM 0 HB2 LYS A 232 9.784 -0.082 4.494 1.00 0.00 H new ATOM 0 HB3 LYS A 232 10.979 0.458 3.331 1.00 0.00 H new ATOM 0 HG2 LYS A 232 9.088 2.071 2.490 1.00 0.00 H new ATOM 0 HG3 LYS A 232 8.323 1.724 4.028 1.00 0.00 H new ATOM 0 HD2 LYS A 232 11.170 2.760 3.743 1.00 0.00 H new ATOM 0 HD3 LYS A 232 9.777 3.789 4.012 1.00 0.00 H new ATOM 0 HE2 LYS A 232 10.253 3.513 6.217 1.00 0.00 H new ATOM 0 HE3 LYS A 232 9.445 1.968 6.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 232 11.401 1.284 6.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 232 11.834 1.246 5.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 232 12.296 2.561 6.223 1.00 0.00 H new ATOM 201 N PRO A 233 10.533 -0.484 0.319 1.00 0.00 N ATOM 202 CA PRO A 233 11.535 -0.950 -0.612 1.00 0.00 C ATOM 203 C PRO A 233 12.920 -0.972 0.033 1.00 0.00 C ATOM 204 O PRO A 233 13.308 -0.064 0.772 1.00 0.00 O ATOM 205 CB PRO A 233 11.485 -0.028 -1.838 1.00 0.00 C ATOM 206 CG PRO A 233 10.242 0.847 -1.670 1.00 0.00 C ATOM 207 CD PRO A 233 9.715 0.568 -0.265 1.00 0.00 C ATOM 0 HA PRO A 233 11.331 -1.977 -0.914 1.00 0.00 H new ATOM 0 HB2 PRO A 233 12.385 0.584 -1.901 1.00 0.00 H new ATOM 0 HB3 PRO A 233 11.430 -0.609 -2.759 1.00 0.00 H new ATOM 0 HG2 PRO A 233 10.489 1.902 -1.791 1.00 0.00 H new ATOM 0 HG3 PRO A 233 9.491 0.606 -2.423 1.00 0.00 H new ATOM 0 HD2 PRO A 233 9.760 1.470 0.346 1.00 0.00 H new ATOM 0 HD3 PRO A 233 8.670 0.261 -0.304 1.00 0.00 H new ATOM 215 N GLU A 234 13.707 -1.976 -0.343 1.00 0.00 N ATOM 216 CA GLU A 234 15.117 -2.109 0.014 1.00 0.00 C ATOM 217 C GLU A 234 15.932 -0.941 -0.575 1.00 0.00 C ATOM 218 O GLU A 234 17.032 -0.645 -0.121 1.00 0.00 O ATOM 219 CB GLU A 234 15.601 -3.478 -0.513 1.00 0.00 C ATOM 220 CG GLU A 234 16.631 -4.203 0.367 1.00 0.00 C ATOM 221 CD GLU A 234 18.047 -3.645 0.245 1.00 0.00 C ATOM 222 OE1 GLU A 234 18.619 -3.690 -0.870 1.00 0.00 O ATOM 223 OE2 GLU A 234 18.619 -3.201 1.269 1.00 0.00 O ATOM 0 H GLU A 234 13.371 -2.744 -0.923 1.00 0.00 H new ATOM 0 HA GLU A 234 15.255 -2.067 1.094 1.00 0.00 H new ATOM 0 HB2 GLU A 234 14.734 -4.127 -0.636 1.00 0.00 H new ATOM 0 HB3 GLU A 234 16.033 -3.334 -1.503 1.00 0.00 H new ATOM 0 HG2 GLU A 234 16.314 -4.140 1.408 1.00 0.00 H new ATOM 0 HG3 GLU A 234 16.643 -5.260 0.101 1.00 0.00 H new ATOM 230 N ASP A 235 15.366 -0.252 -1.564 1.00 0.00 N ATOM 231 CA ASP A 235 15.979 0.755 -2.428 1.00 0.00 C ATOM 232 C ASP A 235 15.293 2.129 -2.253 1.00 0.00 C ATOM 233 O ASP A 235 15.502 3.035 -3.057 1.00 0.00 O ATOM 234 CB ASP A 235 15.857 0.190 -3.853 1.00 0.00 C ATOM 235 CG ASP A 235 16.625 0.924 -4.950 1.00 0.00 C ATOM 236 OD1 ASP A 235 17.750 1.432 -4.751 1.00 0.00 O ATOM 237 OD2 ASP A 235 16.131 0.901 -6.103 1.00 0.00 O ATOM 0 H ASP A 235 14.384 -0.396 -1.801 1.00 0.00 H new ATOM 0 HA ASP A 235 17.024 0.941 -2.181 1.00 0.00 H new ATOM 0 HB2 ASP A 235 16.193 -0.847 -3.838 1.00 0.00 H new ATOM 0 HB3 ASP A 235 14.802 0.179 -4.125 1.00 0.00 H new ATOM 242 N TRP A 236 14.423 2.275 -1.238 1.00 0.00 N ATOM 243 CA TRP A 236 13.718 3.502 -0.858 1.00 0.00 C ATOM 244 C TRP A 236 14.675 4.575 -0.315 1.00 0.00 C ATOM 245 O TRP A 236 15.846 4.289 -0.059 1.00 0.00 O ATOM 246 CB TRP A 236 12.678 3.139 0.213 1.00 0.00 C ATOM 247 CG TRP A 236 11.658 4.187 0.542 1.00 0.00 C ATOM 248 CD1 TRP A 236 11.506 4.787 1.742 1.00 0.00 C ATOM 249 CD2 TRP A 236 10.698 4.831 -0.341 1.00 0.00 C ATOM 250 NE1 TRP A 236 10.490 5.721 1.678 1.00 0.00 N ATOM 251 CE2 TRP A 236 9.958 5.790 0.411 1.00 0.00 C ATOM 252 CE3 TRP A 236 10.426 4.736 -1.720 1.00 0.00 C ATOM 253 CZ2 TRP A 236 8.962 6.588 -0.165 1.00 0.00 C ATOM 254 CZ3 TRP A 236 9.488 5.597 -2.325 1.00 0.00 C ATOM 255 CH2 TRP A 236 8.743 6.504 -1.548 1.00 0.00 C ATOM 0 H TRP A 236 14.183 1.493 -0.629 1.00 0.00 H new ATOM 0 HA TRP A 236 13.240 3.922 -1.743 1.00 0.00 H new ATOM 0 HB2 TRP A 236 12.152 2.242 -0.114 1.00 0.00 H new ATOM 0 HB3 TRP A 236 13.209 2.881 1.129 1.00 0.00 H new ATOM 0 HD1 TRP A 236 12.092 4.569 2.622 1.00 0.00 H new ATOM 0 HE1 TRP A 236 10.175 6.286 2.467 1.00 0.00 H new ATOM 0 HE3 TRP A 236 10.940 3.998 -2.318 1.00 0.00 H new ATOM 0 HZ2 TRP A 236 8.373 7.257 0.445 1.00 0.00 H new ATOM 0 HZ3 TRP A 236 9.340 5.560 -3.394 1.00 0.00 H new ATOM 0 HH2 TRP A 236 8.003 7.135 -2.017 1.00 0.00 H new ATOM 266 N ASP A 237 14.177 5.788 -0.055 1.00 0.00 N ATOM 267 CA ASP A 237 14.951 6.904 0.480 1.00 0.00 C ATOM 268 C ASP A 237 14.103 7.697 1.477 1.00 0.00 C ATOM 269 O ASP A 237 13.468 8.691 1.118 1.00 0.00 O ATOM 270 CB ASP A 237 15.443 7.841 -0.633 1.00 0.00 C ATOM 271 CG ASP A 237 16.398 7.218 -1.640 1.00 0.00 C ATOM 272 OD1 ASP A 237 17.492 6.752 -1.247 1.00 0.00 O ATOM 273 OD2 ASP A 237 16.064 7.245 -2.849 1.00 0.00 O ATOM 0 H ASP A 237 13.198 6.023 -0.216 1.00 0.00 H new ATOM 0 HA ASP A 237 15.824 6.488 0.983 1.00 0.00 H new ATOM 0 HB2 ASP A 237 14.576 8.225 -1.170 1.00 0.00 H new ATOM 0 HB3 ASP A 237 15.936 8.697 -0.172 1.00 0.00 H new ATOM 278 N GLU A 238 14.118 7.300 2.750 1.00 0.00 N ATOM 279 CA GLU A 238 13.415 7.992 3.837 1.00 0.00 C ATOM 280 C GLU A 238 13.926 9.417 4.105 1.00 0.00 C ATOM 281 O GLU A 238 13.277 10.169 4.834 1.00 0.00 O ATOM 282 CB GLU A 238 13.521 7.146 5.119 1.00 0.00 C ATOM 283 CG GLU A 238 12.289 6.258 5.276 1.00 0.00 C ATOM 284 CD GLU A 238 12.502 5.148 6.300 1.00 0.00 C ATOM 285 OE1 GLU A 238 13.075 4.103 5.917 1.00 0.00 O ATOM 286 OE2 GLU A 238 11.993 5.267 7.445 1.00 0.00 O ATOM 0 H GLU A 238 14.628 6.474 3.063 1.00 0.00 H new ATOM 0 HA GLU A 238 12.377 8.103 3.523 1.00 0.00 H new ATOM 0 HB2 GLU A 238 14.419 6.529 5.082 1.00 0.00 H new ATOM 0 HB3 GLU A 238 13.619 7.799 5.986 1.00 0.00 H new ATOM 0 HG2 GLU A 238 11.439 6.870 5.578 1.00 0.00 H new ATOM 0 HG3 GLU A 238 12.037 5.816 4.312 1.00 0.00 H new ATOM 293 N GLU A 239 15.085 9.811 3.570 1.00 0.00 N ATOM 294 CA GLU A 239 15.592 11.170 3.663 1.00 0.00 C ATOM 295 C GLU A 239 15.090 12.022 2.495 1.00 0.00 C ATOM 296 O GLU A 239 14.866 13.223 2.662 1.00 0.00 O ATOM 297 CB GLU A 239 17.126 11.104 3.702 1.00 0.00 C ATOM 298 CG GLU A 239 17.730 12.234 4.538 1.00 0.00 C ATOM 299 CD GLU A 239 18.058 13.516 3.768 1.00 0.00 C ATOM 300 OE1 GLU A 239 18.846 13.440 2.799 1.00 0.00 O ATOM 301 OE2 GLU A 239 17.656 14.615 4.215 1.00 0.00 O ATOM 0 H GLU A 239 15.701 9.182 3.055 1.00 0.00 H new ATOM 0 HA GLU A 239 15.227 11.648 4.572 1.00 0.00 H new ATOM 0 HB2 GLU A 239 17.437 10.144 4.113 1.00 0.00 H new ATOM 0 HB3 GLU A 239 17.517 11.157 2.686 1.00 0.00 H new ATOM 0 HG2 GLU A 239 17.036 12.480 5.341 1.00 0.00 H new ATOM 0 HG3 GLU A 239 18.643 11.868 5.007 1.00 0.00 H new ATOM 308 N MET A 240 14.857 11.414 1.330 1.00 0.00 N ATOM 309 CA MET A 240 14.434 12.122 0.136 1.00 0.00 C ATOM 310 C MET A 240 12.915 12.155 0.106 1.00 0.00 C ATOM 311 O MET A 240 12.333 13.226 0.280 1.00 0.00 O ATOM 312 CB MET A 240 14.995 11.487 -1.140 1.00 0.00 C ATOM 313 CG MET A 240 16.415 11.960 -1.443 1.00 0.00 C ATOM 314 SD MET A 240 17.721 11.575 -0.242 1.00 0.00 S ATOM 315 CE MET A 240 18.327 9.987 -0.872 1.00 0.00 C ATOM 0 H MET A 240 14.960 10.408 1.195 1.00 0.00 H new ATOM 0 HA MET A 240 14.828 13.138 0.171 1.00 0.00 H new ATOM 0 HB2 MET A 240 14.990 10.402 -1.037 1.00 0.00 H new ATOM 0 HB3 MET A 240 14.346 11.730 -1.981 1.00 0.00 H new ATOM 0 HG2 MET A 240 16.710 11.536 -2.403 1.00 0.00 H new ATOM 0 HG3 MET A 240 16.386 13.042 -1.568 1.00 0.00 H new ATOM 0 HE1 MET A 240 18.198 9.220 -0.109 1.00 0.00 H new ATOM 0 HE2 MET A 240 17.764 9.710 -1.763 1.00 0.00 H new ATOM 0 HE3 MET A 240 19.384 10.075 -1.124 1.00 0.00 H new ATOM 325 N ASP A 241 12.273 11.012 -0.127 1.00 0.00 N ATOM 326 CA ASP A 241 10.839 10.959 -0.388 1.00 0.00 C ATOM 327 C ASP A 241 10.076 11.110 0.929 1.00 0.00 C ATOM 328 O ASP A 241 9.350 12.091 1.100 1.00 0.00 O ATOM 329 CB ASP A 241 10.452 9.674 -1.134 1.00 0.00 C ATOM 330 CG ASP A 241 9.103 9.855 -1.831 1.00 0.00 C ATOM 331 OD1 ASP A 241 8.080 10.088 -1.149 1.00 0.00 O ATOM 332 OD2 ASP A 241 9.064 9.795 -3.087 1.00 0.00 O ATOM 0 H ASP A 241 12.731 10.101 -0.140 1.00 0.00 H new ATOM 0 HA ASP A 241 10.565 11.787 -1.042 1.00 0.00 H new ATOM 0 HB2 ASP A 241 11.219 9.426 -1.868 1.00 0.00 H new ATOM 0 HB3 ASP A 241 10.399 8.840 -0.434 1.00 0.00 H new ATOM 337 N GLY A 242 10.313 10.210 1.890 1.00 0.00 N ATOM 338 CA GLY A 242 9.715 10.256 3.219 1.00 0.00 C ATOM 339 C GLY A 242 8.946 8.979 3.541 1.00 0.00 C ATOM 340 O GLY A 242 9.447 7.879 3.292 1.00 0.00 O ATOM 0 H GLY A 242 10.939 9.416 1.758 1.00 0.00 H new ATOM 0 HA2 GLY A 242 10.497 10.407 3.964 1.00 0.00 H new ATOM 0 HA3 GLY A 242 9.042 11.111 3.285 1.00 0.00 H new ATOM 344 N GLU A 243 7.767 9.129 4.158 1.00 0.00 N ATOM 345 CA GLU A 243 6.865 8.045 4.523 1.00 0.00 C ATOM 346 C GLU A 243 6.435 7.300 3.258 1.00 0.00 C ATOM 347 O GLU A 243 5.749 7.850 2.388 1.00 0.00 O ATOM 348 CB GLU A 243 5.640 8.595 5.285 1.00 0.00 C ATOM 349 CG GLU A 243 5.584 8.118 6.743 1.00 0.00 C ATOM 350 CD GLU A 243 4.315 8.622 7.442 1.00 0.00 C ATOM 351 OE1 GLU A 243 4.174 9.858 7.597 1.00 0.00 O ATOM 352 OE2 GLU A 243 3.452 7.791 7.820 1.00 0.00 O ATOM 0 H GLU A 243 7.408 10.046 4.424 1.00 0.00 H new ATOM 0 HA GLU A 243 7.381 7.350 5.185 1.00 0.00 H new ATOM 0 HB2 GLU A 243 5.664 9.685 5.264 1.00 0.00 H new ATOM 0 HB3 GLU A 243 4.730 8.287 4.771 1.00 0.00 H new ATOM 0 HG2 GLU A 243 5.611 7.029 6.774 1.00 0.00 H new ATOM 0 HG3 GLU A 243 6.464 8.474 7.279 1.00 0.00 H new ATOM 359 N TRP A 244 6.833 6.040 3.148 1.00 0.00 N ATOM 360 CA TRP A 244 6.348 5.169 2.095 1.00 0.00 C ATOM 361 C TRP A 244 4.856 4.875 2.320 1.00 0.00 C ATOM 362 O TRP A 244 4.337 5.011 3.431 1.00 0.00 O ATOM 363 CB TRP A 244 7.189 3.901 2.138 1.00 0.00 C ATOM 364 CG TRP A 244 6.819 2.825 1.174 1.00 0.00 C ATOM 365 CD1 TRP A 244 6.957 2.877 -0.166 1.00 0.00 C ATOM 366 CD2 TRP A 244 6.297 1.502 1.468 1.00 0.00 C ATOM 367 NE1 TRP A 244 6.462 1.717 -0.725 1.00 0.00 N ATOM 368 CE2 TRP A 244 6.107 0.802 0.244 1.00 0.00 C ATOM 369 CE3 TRP A 244 6.050 0.803 2.663 1.00 0.00 C ATOM 370 CZ2 TRP A 244 5.672 -0.531 0.213 1.00 0.00 C ATOM 371 CZ3 TRP A 244 5.685 -0.550 2.649 1.00 0.00 C ATOM 372 CH2 TRP A 244 5.462 -1.205 1.427 1.00 0.00 C ATOM 0 H TRP A 244 7.497 5.598 3.784 1.00 0.00 H new ATOM 0 HA TRP A 244 6.439 5.631 1.112 1.00 0.00 H new ATOM 0 HB2 TRP A 244 8.229 4.175 1.961 1.00 0.00 H new ATOM 0 HB3 TRP A 244 7.135 3.490 3.146 1.00 0.00 H new ATOM 0 HD1 TRP A 244 7.388 3.700 -0.717 1.00 0.00 H new ATOM 0 HE1 TRP A 244 6.370 1.556 -1.728 1.00 0.00 H new ATOM 0 HE3 TRP A 244 6.143 1.318 3.608 1.00 0.00 H new ATOM 0 HZ2 TRP A 244 5.501 -1.031 -0.729 1.00 0.00 H new ATOM 0 HZ3 TRP A 244 5.575 -1.089 3.578 1.00 0.00 H new ATOM 0 HH2 TRP A 244 5.127 -2.232 1.421 1.00 0.00 H new ATOM 383 N GLU A 245 4.166 4.403 1.282 1.00 0.00 N ATOM 384 CA GLU A 245 2.838 3.824 1.386 1.00 0.00 C ATOM 385 C GLU A 245 2.876 2.470 0.686 1.00 0.00 C ATOM 386 O GLU A 245 3.373 2.401 -0.441 1.00 0.00 O ATOM 387 CB GLU A 245 1.763 4.703 0.734 1.00 0.00 C ATOM 388 CG GLU A 245 1.363 5.902 1.602 1.00 0.00 C ATOM 389 CD GLU A 245 -0.037 6.412 1.249 1.00 0.00 C ATOM 390 OE1 GLU A 245 -0.998 5.600 1.205 1.00 0.00 O ATOM 391 OE2 GLU A 245 -0.203 7.629 1.017 1.00 0.00 O ATOM 0 H GLU A 245 4.527 4.415 0.328 1.00 0.00 H new ATOM 0 HA GLU A 245 2.575 3.732 2.440 1.00 0.00 H new ATOM 0 HB2 GLU A 245 2.130 5.063 -0.227 1.00 0.00 H new ATOM 0 HB3 GLU A 245 0.880 4.097 0.531 1.00 0.00 H new ATOM 0 HG2 GLU A 245 1.392 5.616 2.654 1.00 0.00 H new ATOM 0 HG3 GLU A 245 2.088 6.705 1.470 1.00 0.00 H new ATOM 398 N PRO A 246 2.350 1.402 1.308 1.00 0.00 N ATOM 399 CA PRO A 246 2.210 0.122 0.643 1.00 0.00 C ATOM 400 C PRO A 246 1.128 0.181 -0.445 1.00 0.00 C ATOM 401 O PRO A 246 0.294 1.094 -0.449 1.00 0.00 O ATOM 402 CB PRO A 246 1.857 -0.880 1.742 1.00 0.00 C ATOM 403 CG PRO A 246 1.145 -0.028 2.791 1.00 0.00 C ATOM 404 CD PRO A 246 1.728 1.372 2.620 1.00 0.00 C ATOM 0 HA PRO A 246 3.127 -0.169 0.130 1.00 0.00 H new ATOM 0 HB2 PRO A 246 1.213 -1.675 1.367 1.00 0.00 H new ATOM 0 HB3 PRO A 246 2.748 -1.357 2.151 1.00 0.00 H new ATOM 0 HG2 PRO A 246 0.066 -0.029 2.635 1.00 0.00 H new ATOM 0 HG3 PRO A 246 1.322 -0.410 3.797 1.00 0.00 H new ATOM 0 HD2 PRO A 246 0.948 2.129 2.697 1.00 0.00 H new ATOM 0 HD3 PRO A 246 2.458 1.586 3.400 1.00 0.00 H new ATOM 412 N PRO A 247 1.104 -0.809 -1.347 1.00 0.00 N ATOM 413 CA PRO A 247 -0.006 -1.011 -2.263 1.00 0.00 C ATOM 414 C PRO A 247 -1.295 -1.427 -1.541 1.00 0.00 C ATOM 415 O PRO A 247 -1.314 -1.639 -0.323 1.00 0.00 O ATOM 416 CB PRO A 247 0.423 -2.137 -3.197 1.00 0.00 C ATOM 417 CG PRO A 247 1.895 -2.415 -2.898 1.00 0.00 C ATOM 418 CD PRO A 247 2.106 -1.848 -1.505 1.00 0.00 C ATOM 0 HA PRO A 247 -0.226 -0.080 -2.785 1.00 0.00 H new ATOM 0 HB2 PRO A 247 -0.181 -3.029 -3.032 1.00 0.00 H new ATOM 0 HB3 PRO A 247 0.287 -1.849 -4.239 1.00 0.00 H new ATOM 0 HG2 PRO A 247 2.113 -3.482 -2.931 1.00 0.00 H new ATOM 0 HG3 PRO A 247 2.547 -1.934 -3.627 1.00 0.00 H new ATOM 0 HD2 PRO A 247 1.991 -2.622 -0.746 1.00 0.00 H new ATOM 0 HD3 PRO A 247 3.112 -1.442 -1.396 1.00 0.00 H new ATOM 426 N VAL A 248 -2.356 -1.649 -2.321 1.00 0.00 N ATOM 427 CA VAL A 248 -3.619 -2.187 -1.890 1.00 0.00 C ATOM 428 C VAL A 248 -4.056 -3.329 -2.799 1.00 0.00 C ATOM 429 O VAL A 248 -3.457 -3.592 -3.850 1.00 0.00 O ATOM 430 CB VAL A 248 -4.638 -1.046 -1.877 1.00 0.00 C ATOM 431 CG1 VAL A 248 -4.214 0.026 -0.871 1.00 0.00 C ATOM 432 CG2 VAL A 248 -4.908 -0.400 -3.246 1.00 0.00 C ATOM 0 H VAL A 248 -2.341 -1.443 -3.320 1.00 0.00 H new ATOM 0 HA VAL A 248 -3.534 -2.605 -0.887 1.00 0.00 H new ATOM 0 HB VAL A 248 -5.581 -1.506 -1.581 1.00 0.00 H new ATOM 0 HG11 VAL A 248 -4.946 0.834 -0.870 1.00 0.00 H new ATOM 0 HG12 VAL A 248 -4.156 -0.413 0.125 1.00 0.00 H new ATOM 0 HG13 VAL A 248 -3.238 0.422 -1.151 1.00 0.00 H new ATOM 0 HG21 VAL A 248 -5.643 0.397 -3.134 1.00 0.00 H new ATOM 0 HG22 VAL A 248 -3.981 0.014 -3.642 1.00 0.00 H new ATOM 0 HG23 VAL A 248 -5.292 -1.153 -3.934 1.00 0.00 H new ATOM 442 N ILE A 249 -5.105 -4.021 -2.366 1.00 0.00 N ATOM 443 CA ILE A 249 -5.594 -5.267 -2.906 1.00 0.00 C ATOM 444 C ILE A 249 -7.129 -5.170 -2.877 1.00 0.00 C ATOM 445 O ILE A 249 -7.723 -4.724 -1.890 1.00 0.00 O ATOM 446 CB ILE A 249 -4.964 -6.453 -2.115 1.00 0.00 C ATOM 447 CG1 ILE A 249 -5.509 -6.667 -0.682 1.00 0.00 C ATOM 448 CG2 ILE A 249 -3.430 -6.290 -2.000 1.00 0.00 C ATOM 449 CD1 ILE A 249 -6.538 -7.798 -0.598 1.00 0.00 C ATOM 0 H ILE A 249 -5.666 -3.698 -1.578 1.00 0.00 H new ATOM 0 HA ILE A 249 -5.302 -5.457 -3.939 1.00 0.00 H new ATOM 0 HB ILE A 249 -5.246 -7.325 -2.705 1.00 0.00 H new ATOM 0 HG12 ILE A 249 -4.678 -6.888 -0.012 1.00 0.00 H new ATOM 0 HG13 ILE A 249 -5.965 -5.741 -0.330 1.00 0.00 H new ATOM 0 HG21 ILE A 249 -3.015 -7.131 -1.444 1.00 0.00 H new ATOM 0 HG22 ILE A 249 -2.991 -6.263 -2.997 1.00 0.00 H new ATOM 0 HG23 ILE A 249 -3.201 -5.361 -1.478 1.00 0.00 H new ATOM 0 HD11 ILE A 249 -6.883 -7.900 0.431 1.00 0.00 H new ATOM 0 HD12 ILE A 249 -7.385 -7.568 -1.244 1.00 0.00 H new ATOM 0 HD13 ILE A 249 -6.079 -8.732 -0.921 1.00 0.00 H new ATOM 461 N GLN A 250 -7.782 -5.521 -3.986 1.00 0.00 N ATOM 462 CA GLN A 250 -9.236 -5.593 -4.081 1.00 0.00 C ATOM 463 C GLN A 250 -9.742 -6.598 -3.052 1.00 0.00 C ATOM 464 O GLN A 250 -9.225 -7.719 -2.979 1.00 0.00 O ATOM 465 CB GLN A 250 -9.680 -5.974 -5.505 1.00 0.00 C ATOM 466 CG GLN A 250 -10.195 -4.756 -6.287 1.00 0.00 C ATOM 467 CD GLN A 250 -11.530 -4.223 -5.755 1.00 0.00 C ATOM 468 OE1 GLN A 250 -12.127 -4.768 -4.824 1.00 0.00 O ATOM 469 NE2 GLN A 250 -12.052 -3.161 -6.333 1.00 0.00 N ATOM 0 H GLN A 250 -7.306 -5.766 -4.854 1.00 0.00 H new ATOM 0 HA GLN A 250 -9.666 -4.614 -3.870 1.00 0.00 H new ATOM 0 HB2 GLN A 250 -8.842 -6.421 -6.040 1.00 0.00 H new ATOM 0 HB3 GLN A 250 -10.464 -6.730 -5.451 1.00 0.00 H new ATOM 0 HG2 GLN A 250 -9.450 -3.962 -6.243 1.00 0.00 H new ATOM 0 HG3 GLN A 250 -10.311 -5.027 -7.336 1.00 0.00 H new ATOM 0 HE21 GLN A 250 -11.562 -2.707 -7.104 1.00 0.00 H new ATOM 0 HE22 GLN A 250 -12.947 -2.793 -6.010 1.00 0.00 H new ATOM 478 N ASN A 251 -10.704 -6.169 -2.235 1.00 0.00 N ATOM 479 CA ASN A 251 -11.117 -6.863 -1.022 1.00 0.00 C ATOM 480 C ASN A 251 -11.764 -8.218 -1.366 1.00 0.00 C ATOM 481 O ASN A 251 -12.775 -8.232 -2.067 1.00 0.00 O ATOM 482 CB ASN A 251 -12.091 -5.975 -0.239 1.00 0.00 C ATOM 483 CG ASN A 251 -12.478 -6.566 1.113 1.00 0.00 C ATOM 484 OD1 ASN A 251 -12.348 -7.757 1.378 1.00 0.00 O ATOM 485 ND2 ASN A 251 -12.981 -5.753 2.016 1.00 0.00 N ATOM 0 H ASN A 251 -11.227 -5.310 -2.405 1.00 0.00 H new ATOM 0 HA ASN A 251 -10.242 -7.062 -0.404 1.00 0.00 H new ATOM 0 HB2 ASN A 251 -11.638 -4.995 -0.085 1.00 0.00 H new ATOM 0 HB3 ASN A 251 -12.992 -5.820 -0.833 1.00 0.00 H new ATOM 0 HD21 ASN A 251 -13.260 -6.114 2.928 1.00 0.00 H new ATOM 0 HD22 ASN A 251 -13.092 -4.762 1.804 1.00 0.00 H new ATOM 492 N PRO A 252 -11.233 -9.361 -0.888 1.00 0.00 N ATOM 493 CA PRO A 252 -11.767 -10.696 -1.174 1.00 0.00 C ATOM 494 C PRO A 252 -13.191 -10.950 -0.663 1.00 0.00 C ATOM 495 O PRO A 252 -13.840 -11.868 -1.164 1.00 0.00 O ATOM 496 CB PRO A 252 -10.759 -11.675 -0.559 1.00 0.00 C ATOM 497 CG PRO A 252 -10.093 -10.862 0.545 1.00 0.00 C ATOM 498 CD PRO A 252 -10.065 -9.458 -0.028 1.00 0.00 C ATOM 0 HA PRO A 252 -11.875 -10.820 -2.252 1.00 0.00 H new ATOM 0 HB2 PRO A 252 -11.253 -12.561 -0.161 1.00 0.00 H new ATOM 0 HB3 PRO A 252 -10.034 -12.019 -1.296 1.00 0.00 H new ATOM 0 HG2 PRO A 252 -10.659 -10.906 1.475 1.00 0.00 H new ATOM 0 HG3 PRO A 252 -9.090 -11.227 0.765 1.00 0.00 H new ATOM 0 HD2 PRO A 252 -10.099 -8.711 0.765 1.00 0.00 H new ATOM 0 HD3 PRO A 252 -9.148 -9.283 -0.591 1.00 0.00 H new ATOM 506 N GLU A 253 -13.700 -10.149 0.272 1.00 0.00 N ATOM 507 CA GLU A 253 -15.119 -9.982 0.513 1.00 0.00 C ATOM 508 C GLU A 253 -15.257 -8.577 1.086 1.00 0.00 C ATOM 509 O GLU A 253 -15.372 -8.400 2.307 1.00 0.00 O ATOM 510 CB GLU A 253 -15.721 -11.030 1.476 1.00 0.00 C ATOM 511 CG GLU A 253 -16.246 -12.313 0.818 1.00 0.00 C ATOM 512 CD GLU A 253 -17.519 -12.847 1.498 1.00 0.00 C ATOM 513 OE1 GLU A 253 -17.684 -12.745 2.736 1.00 0.00 O ATOM 514 OE2 GLU A 253 -18.423 -13.351 0.790 1.00 0.00 O ATOM 0 H GLU A 253 -13.117 -9.588 0.894 1.00 0.00 H new ATOM 0 HA GLU A 253 -15.674 -10.125 -0.414 1.00 0.00 H new ATOM 0 HB2 GLU A 253 -14.961 -11.303 2.208 1.00 0.00 H new ATOM 0 HB3 GLU A 253 -16.539 -10.564 2.025 1.00 0.00 H new ATOM 0 HG2 GLU A 253 -16.454 -12.119 -0.234 1.00 0.00 H new ATOM 0 HG3 GLU A 253 -15.471 -13.079 0.853 1.00 0.00 H new