USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 97 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 321 TYR OH : rot 180:sc= 0 USER MOD Single : A 322 ASN : amide:sc= -0.125 X(o=-0.13,f=-0.099) USER MOD ----------------------------------------------------------------- ATOM 107 N PRO A 314 1.977 -1.158 1.855 1.00 0.00 N ATOM 108 CA PRO A 314 2.679 -1.471 0.583 1.00 0.00 C ATOM 109 C PRO A 314 3.771 -0.432 0.294 1.00 0.00 C ATOM 110 O PRO A 314 4.080 0.404 1.121 1.00 0.00 O ATOM 111 CB PRO A 314 1.572 -1.409 -0.465 1.00 0.00 C ATOM 112 CG PRO A 314 0.528 -0.511 0.117 1.00 0.00 C ATOM 113 CD PRO A 314 0.643 -0.586 1.619 1.00 0.00 C ATOM 0 HA PRO A 314 3.185 -2.436 0.603 1.00 0.00 H new ATOM 0 HB2 PRO A 314 1.947 -1.016 -1.410 1.00 0.00 H new ATOM 0 HB3 PRO A 314 1.168 -2.401 -0.670 1.00 0.00 H new ATOM 0 HG2 PRO A 314 0.670 0.514 -0.227 1.00 0.00 H new ATOM 0 HG3 PRO A 314 -0.466 -0.820 -0.206 1.00 0.00 H new ATOM 0 HD2 PRO A 314 0.547 0.400 2.075 1.00 0.00 H new ATOM 0 HD3 PRO A 314 -0.140 -1.213 2.047 1.00 0.00 H new ATOM 121 N ILE A 315 4.361 -0.488 -0.873 1.00 0.00 N ATOM 122 CA ILE A 315 5.441 0.489 -1.219 1.00 0.00 C ATOM 123 C ILE A 315 4.883 1.640 -2.071 1.00 0.00 C ATOM 124 O ILE A 315 5.296 2.777 -1.938 1.00 0.00 O ATOM 125 CB ILE A 315 6.484 -0.345 -1.992 1.00 0.00 C ATOM 126 CG1 ILE A 315 7.883 0.261 -1.811 1.00 0.00 C ATOM 127 CG2 ILE A 315 6.143 -0.403 -3.486 1.00 0.00 C ATOM 128 CD1 ILE A 315 7.924 1.689 -2.363 1.00 0.00 C ATOM 0 H ILE A 315 4.143 -1.167 -1.602 1.00 0.00 H new ATOM 0 HA ILE A 315 5.877 0.963 -0.340 1.00 0.00 H new ATOM 0 HB ILE A 315 6.469 -1.358 -1.591 1.00 0.00 H new ATOM 0 HG12 ILE A 315 8.150 0.265 -0.754 1.00 0.00 H new ATOM 0 HG13 ILE A 315 8.622 -0.355 -2.324 1.00 0.00 H new ATOM 0 HG21 ILE A 315 6.894 -0.997 -4.008 1.00 0.00 H new ATOM 0 HG22 ILE A 315 5.163 -0.861 -3.618 1.00 0.00 H new ATOM 0 HG23 ILE A 315 6.130 0.607 -3.896 1.00 0.00 H new ATOM 0 HD11 ILE A 315 8.923 2.103 -2.226 1.00 0.00 H new ATOM 0 HD12 ILE A 315 7.679 1.676 -3.425 1.00 0.00 H new ATOM 0 HD13 ILE A 315 7.200 2.306 -1.831 1.00 0.00 H new ATOM 140 N TRP A 316 3.951 1.347 -2.941 1.00 0.00 N ATOM 141 CA TRP A 316 3.362 2.413 -3.815 1.00 0.00 C ATOM 142 C TRP A 316 2.114 3.027 -3.167 1.00 0.00 C ATOM 143 O TRP A 316 1.849 4.205 -3.321 1.00 0.00 O ATOM 144 CB TRP A 316 3.020 1.723 -5.149 1.00 0.00 C ATOM 145 CG TRP A 316 2.012 0.631 -4.942 1.00 0.00 C ATOM 146 CD1 TRP A 316 2.307 -0.658 -4.649 1.00 0.00 C ATOM 147 CD2 TRP A 316 0.558 0.709 -5.015 1.00 0.00 C ATOM 148 NE1 TRP A 316 1.129 -1.371 -4.528 1.00 0.00 N ATOM 149 CE2 TRP A 316 0.023 -0.573 -4.748 1.00 0.00 C ATOM 150 CE3 TRP A 316 -0.338 1.760 -5.283 1.00 0.00 C ATOM 151 CZ2 TRP A 316 -1.353 -0.805 -4.747 1.00 0.00 C ATOM 152 CZ3 TRP A 316 -1.724 1.530 -5.284 1.00 0.00 C ATOM 153 CH2 TRP A 316 -2.229 0.249 -5.016 1.00 0.00 C ATOM 0 H TRP A 316 3.569 0.412 -3.086 1.00 0.00 H new ATOM 0 HA TRP A 316 4.059 3.237 -3.966 1.00 0.00 H new ATOM 0 HB2 TRP A 316 2.628 2.457 -5.853 1.00 0.00 H new ATOM 0 HB3 TRP A 316 3.926 1.309 -5.592 1.00 0.00 H new ATOM 0 HD1 TRP A 316 3.301 -1.063 -4.529 1.00 0.00 H new ATOM 0 HE1 TRP A 316 1.082 -2.365 -4.304 1.00 0.00 H new ATOM 0 HE3 TRP A 316 0.042 2.750 -5.489 1.00 0.00 H new ATOM 0 HZ2 TRP A 316 -1.738 -1.793 -4.540 1.00 0.00 H new ATOM 0 HZ3 TRP A 316 -2.404 2.343 -5.492 1.00 0.00 H new ATOM 0 HH2 TRP A 316 -3.295 0.078 -5.018 1.00 0.00 H new ATOM 164 N ALA A 317 1.357 2.250 -2.434 1.00 0.00 N ATOM 165 CA ALA A 317 0.139 2.805 -1.768 1.00 0.00 C ATOM 166 C ALA A 317 0.459 3.094 -0.298 1.00 0.00 C ATOM 167 O ALA A 317 -0.050 2.455 0.604 1.00 0.00 O ATOM 168 CB ALA A 317 -0.924 1.707 -1.893 1.00 0.00 C ATOM 0 H ALA A 317 1.529 1.258 -2.268 1.00 0.00 H new ATOM 0 HA ALA A 317 -0.204 3.737 -2.217 1.00 0.00 H new ATOM 0 HB1 ALA A 317 -1.850 2.042 -1.425 1.00 0.00 H new ATOM 0 HB2 ALA A 317 -1.106 1.495 -2.947 1.00 0.00 H new ATOM 0 HB3 ALA A 317 -0.573 0.803 -1.396 1.00 0.00 H new ATOM 174 N ARG A 318 1.311 4.054 -0.055 1.00 0.00 N ATOM 175 CA ARG A 318 1.688 4.396 1.344 1.00 0.00 C ATOM 176 C ARG A 318 1.605 5.910 1.567 1.00 0.00 C ATOM 177 O ARG A 318 1.986 6.679 0.706 1.00 0.00 O ATOM 178 CB ARG A 318 3.136 3.923 1.478 1.00 0.00 C ATOM 179 CG ARG A 318 3.332 3.230 2.827 1.00 0.00 C ATOM 180 CD ARG A 318 4.697 2.540 2.844 1.00 0.00 C ATOM 181 NE ARG A 318 5.436 3.163 3.974 1.00 0.00 N ATOM 182 CZ ARG A 318 6.050 2.405 4.839 1.00 0.00 C ATOM 183 NH1 ARG A 318 7.271 2.002 4.600 1.00 0.00 N ATOM 184 NH2 ARG A 318 5.439 2.037 5.934 1.00 0.00 N ATOM 0 H ARG A 318 1.765 4.619 -0.773 1.00 0.00 H new ATOM 0 HA ARG A 318 1.026 3.932 2.075 1.00 0.00 H new ATOM 0 HB2 ARG A 318 3.380 3.237 0.667 1.00 0.00 H new ATOM 0 HB3 ARG A 318 3.815 4.772 1.393 1.00 0.00 H new ATOM 0 HG2 ARG A 318 3.269 3.958 3.636 1.00 0.00 H new ATOM 0 HG3 ARG A 318 2.540 2.500 2.993 1.00 0.00 H new ATOM 0 HD2 ARG A 318 4.593 1.465 2.987 1.00 0.00 H new ATOM 0 HD3 ARG A 318 5.224 2.686 1.901 1.00 0.00 H new ATOM 0 HE ARG A 318 5.462 4.178 4.072 1.00 0.00 H new ATOM 0 HH11 ARG A 318 7.741 2.281 3.739 1.00 0.00 H new ATOM 0 HH12 ARG A 318 7.754 1.409 5.275 1.00 0.00 H new ATOM 0 HH21 ARG A 318 4.482 2.343 6.112 1.00 0.00 H new ATOM 0 HH22 ARG A 318 5.919 1.444 6.611 1.00 0.00 H new ATOM 198 N PRO A 319 1.133 6.288 2.731 1.00 0.00 N ATOM 199 CA PRO A 319 1.033 7.730 3.078 1.00 0.00 C ATOM 200 C PRO A 319 2.438 8.320 3.258 1.00 0.00 C ATOM 201 O PRO A 319 2.695 9.458 2.912 1.00 0.00 O ATOM 202 CB PRO A 319 0.255 7.730 4.391 1.00 0.00 C ATOM 203 CG PRO A 319 0.491 6.376 4.978 1.00 0.00 C ATOM 204 CD PRO A 319 0.658 5.428 3.823 1.00 0.00 C ATOM 0 HA PRO A 319 0.546 8.333 2.312 1.00 0.00 H new ATOM 0 HB2 PRO A 319 0.607 8.517 5.059 1.00 0.00 H new ATOM 0 HB3 PRO A 319 -0.807 7.907 4.221 1.00 0.00 H new ATOM 0 HG2 PRO A 319 1.380 6.377 5.609 1.00 0.00 H new ATOM 0 HG3 PRO A 319 -0.347 6.076 5.607 1.00 0.00 H new ATOM 0 HD2 PRO A 319 1.375 4.640 4.053 1.00 0.00 H new ATOM 0 HD3 PRO A 319 -0.282 4.939 3.567 1.00 0.00 H new ATOM 212 N ASP A 320 3.345 7.535 3.776 1.00 0.00 N ATOM 213 CA ASP A 320 4.749 8.006 3.969 1.00 0.00 C ATOM 214 C ASP A 320 5.643 7.440 2.853 1.00 0.00 C ATOM 215 O ASP A 320 6.756 7.007 3.092 1.00 0.00 O ATOM 216 CB ASP A 320 5.166 7.464 5.343 1.00 0.00 C ATOM 217 CG ASP A 320 5.389 8.633 6.305 1.00 0.00 C ATOM 218 OD1 ASP A 320 6.445 9.240 6.236 1.00 0.00 O ATOM 219 OD2 ASP A 320 4.498 8.901 7.095 1.00 0.00 O ATOM 0 H ASP A 320 3.171 6.576 4.077 1.00 0.00 H new ATOM 0 HA ASP A 320 4.840 9.091 3.927 1.00 0.00 H new ATOM 0 HB2 ASP A 320 4.395 6.800 5.733 1.00 0.00 H new ATOM 0 HB3 ASP A 320 6.078 6.875 5.252 1.00 0.00 H new ATOM 224 N TYR A 321 5.147 7.432 1.634 1.00 0.00 N ATOM 225 CA TYR A 321 5.934 6.894 0.480 1.00 0.00 C ATOM 226 C TYR A 321 7.308 7.573 0.390 1.00 0.00 C ATOM 227 O TYR A 321 7.449 8.756 0.635 1.00 0.00 O ATOM 228 CB TYR A 321 5.082 7.214 -0.757 1.00 0.00 C ATOM 229 CG TYR A 321 5.805 6.794 -2.021 1.00 0.00 C ATOM 230 CD1 TYR A 321 6.435 5.546 -2.093 1.00 0.00 C ATOM 231 CD2 TYR A 321 5.838 7.658 -3.121 1.00 0.00 C ATOM 232 CE1 TYR A 321 7.100 5.164 -3.264 1.00 0.00 C ATOM 233 CE2 TYR A 321 6.502 7.275 -4.292 1.00 0.00 C ATOM 234 CZ TYR A 321 7.133 6.029 -4.364 1.00 0.00 C ATOM 235 OH TYR A 321 7.788 5.653 -5.518 1.00 0.00 O ATOM 0 H TYR A 321 4.220 7.780 1.390 1.00 0.00 H new ATOM 0 HA TYR A 321 6.130 5.826 0.578 1.00 0.00 H new ATOM 0 HB2 TYR A 321 4.124 6.698 -0.690 1.00 0.00 H new ATOM 0 HB3 TYR A 321 4.867 8.282 -0.792 1.00 0.00 H new ATOM 0 HD1 TYR A 321 6.408 4.878 -1.245 1.00 0.00 H new ATOM 0 HD2 TYR A 321 5.351 8.620 -3.066 1.00 0.00 H new ATOM 0 HE1 TYR A 321 7.588 4.202 -3.319 1.00 0.00 H new ATOM 0 HE2 TYR A 321 6.527 7.942 -5.141 1.00 0.00 H new ATOM 0 HH TYR A 321 7.714 6.368 -6.184 1.00 0.00 H new ATOM 245 N ASN A 322 8.314 6.819 0.034 1.00 0.00 N ATOM 246 CA ASN A 322 9.694 7.388 -0.083 1.00 0.00 C ATOM 247 C ASN A 322 9.813 8.207 -1.377 1.00 0.00 C ATOM 248 O ASN A 322 9.111 7.947 -2.334 1.00 0.00 O ATOM 249 CB ASN A 322 10.643 6.180 -0.135 1.00 0.00 C ATOM 250 CG ASN A 322 10.271 5.162 0.951 1.00 0.00 C ATOM 251 OD1 ASN A 322 10.494 5.397 2.122 1.00 0.00 O ATOM 252 ND2 ASN A 322 9.709 4.033 0.609 1.00 0.00 N ATOM 0 H ASN A 322 8.241 5.825 -0.183 1.00 0.00 H new ATOM 0 HA ASN A 322 9.931 8.049 0.751 1.00 0.00 H new ATOM 0 HB2 ASN A 322 10.590 5.710 -1.117 1.00 0.00 H new ATOM 0 HB3 ASN A 322 11.672 6.511 0.005 1.00 0.00 H new ATOM 0 HD21 ASN A 322 9.458 3.351 1.325 1.00 0.00 H new ATOM 0 HD22 ASN A 322 9.521 3.834 -0.374 1.00 0.00 H new ATOM 259 N PRO A 323 10.705 9.171 -1.364 1.00 0.00 N ATOM 260 CA PRO A 323 10.915 10.029 -2.559 1.00 0.00 C ATOM 261 C PRO A 323 11.667 9.247 -3.651 1.00 0.00 C ATOM 262 O PRO A 323 12.823 8.906 -3.478 1.00 0.00 O ATOM 263 CB PRO A 323 11.763 11.182 -2.028 1.00 0.00 C ATOM 264 CG PRO A 323 12.466 10.630 -0.828 1.00 0.00 C ATOM 265 CD PRO A 323 11.589 9.550 -0.252 1.00 0.00 C ATOM 0 HA PRO A 323 9.985 10.369 -3.015 1.00 0.00 H new ATOM 0 HB2 PRO A 323 12.475 11.526 -2.778 1.00 0.00 H new ATOM 0 HB3 PRO A 323 11.142 12.038 -1.762 1.00 0.00 H new ATOM 0 HG2 PRO A 323 13.440 10.227 -1.105 1.00 0.00 H new ATOM 0 HG3 PRO A 323 12.643 11.414 -0.092 1.00 0.00 H new ATOM 0 HD2 PRO A 323 12.178 8.701 0.095 1.00 0.00 H new ATOM 0 HD3 PRO A 323 11.019 9.914 0.603 1.00 0.00 H new ATOM 273 N PRO A 324 10.982 8.983 -4.742 1.00 0.00 N ATOM 274 CA PRO A 324 11.598 8.230 -5.865 1.00 0.00 C ATOM 275 C PRO A 324 12.597 9.106 -6.633 1.00 0.00 C ATOM 276 O PRO A 324 12.851 10.240 -6.271 1.00 0.00 O ATOM 277 CB PRO A 324 10.410 7.863 -6.749 1.00 0.00 C ATOM 278 CG PRO A 324 9.365 8.890 -6.447 1.00 0.00 C ATOM 279 CD PRO A 324 9.588 9.355 -5.030 1.00 0.00 C ATOM 0 HA PRO A 324 12.162 7.360 -5.528 1.00 0.00 H new ATOM 0 HB2 PRO A 324 10.684 7.879 -7.804 1.00 0.00 H new ATOM 0 HB3 PRO A 324 10.050 6.858 -6.528 1.00 0.00 H new ATOM 0 HG2 PRO A 324 9.437 9.727 -7.142 1.00 0.00 H new ATOM 0 HG3 PRO A 324 8.367 8.467 -6.560 1.00 0.00 H new ATOM 0 HD2 PRO A 324 9.435 10.430 -4.935 1.00 0.00 H new ATOM 0 HD3 PRO A 324 8.896 8.873 -4.339 1.00 0.00 H new ATOM 287 N LEU A 325 13.155 8.583 -7.695 1.00 0.00 N ATOM 288 CA LEU A 325 14.136 9.374 -8.503 1.00 0.00 C ATOM 289 C LEU A 325 13.424 10.072 -9.672 1.00 0.00 C ATOM 290 O LEU A 325 12.208 10.089 -9.745 1.00 0.00 O ATOM 291 CB LEU A 325 15.158 8.345 -9.017 1.00 0.00 C ATOM 292 CG LEU A 325 14.511 7.435 -10.070 1.00 0.00 C ATOM 293 CD1 LEU A 325 15.252 7.580 -11.403 1.00 0.00 C ATOM 294 CD2 LEU A 325 14.590 5.979 -9.604 1.00 0.00 C ATOM 0 H LEU A 325 12.974 7.640 -8.039 1.00 0.00 H new ATOM 0 HA LEU A 325 14.616 10.158 -7.917 1.00 0.00 H new ATOM 0 HB2 LEU A 325 16.017 8.859 -9.449 1.00 0.00 H new ATOM 0 HB3 LEU A 325 15.530 7.745 -8.186 1.00 0.00 H new ATOM 0 HG LEU A 325 13.468 7.722 -10.201 1.00 0.00 H new ATOM 0 HD11 LEU A 325 14.790 6.933 -12.148 1.00 0.00 H new ATOM 0 HD12 LEU A 325 15.198 8.616 -11.739 1.00 0.00 H new ATOM 0 HD13 LEU A 325 16.296 7.295 -11.272 1.00 0.00 H new ATOM 0 HD21 LEU A 325 14.131 5.332 -10.352 1.00 0.00 H new ATOM 0 HD22 LEU A 325 15.634 5.696 -9.471 1.00 0.00 H new ATOM 0 HD23 LEU A 325 14.062 5.871 -8.657 1.00 0.00 H new