USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 209 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 : B 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 20 ASN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : B 23 GLN : amide:sc= -0.35 X(o=-0.35,f=-0.52) USER MOD Single : B 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 25 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 30 THR OG1 : rot -77:sc= 0.482 USER MOD Single : B 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO B 11 13.282 4.098 0.703 1.00 0.00 N ATOM 122 CA PRO B 11 12.081 4.584 0.058 1.00 0.00 C ATOM 123 C PRO B 11 11.066 4.566 1.208 1.00 0.00 C ATOM 124 O PRO B 11 10.793 3.494 1.757 1.00 0.00 O ATOM 125 CB PRO B 11 11.777 3.577 -1.054 1.00 0.00 C ATOM 126 CG PRO B 11 12.391 2.265 -0.558 1.00 0.00 C ATOM 127 CD PRO B 11 13.527 2.699 0.370 1.00 0.00 C ATOM 0 HA PRO B 11 12.111 5.571 -0.403 1.00 0.00 H new ATOM 0 HB2 PRO B 11 10.704 3.477 -1.217 1.00 0.00 H new ATOM 0 HB3 PRO B 11 12.216 3.888 -2.002 1.00 0.00 H new ATOM 0 HG2 PRO B 11 11.656 1.658 -0.029 1.00 0.00 H new ATOM 0 HG3 PRO B 11 12.764 1.663 -1.387 1.00 0.00 H new ATOM 0 HD2 PRO B 11 13.548 2.085 1.270 1.00 0.00 H new ATOM 0 HD3 PRO B 11 14.494 2.581 -0.119 1.00 0.00 H new ATOM 135 N VAL B 12 10.548 5.715 1.649 1.00 0.00 N ATOM 136 CA VAL B 12 9.608 5.751 2.754 1.00 0.00 C ATOM 137 C VAL B 12 8.346 6.527 2.415 1.00 0.00 C ATOM 138 O VAL B 12 7.263 5.992 2.596 1.00 0.00 O ATOM 139 CB VAL B 12 10.278 6.281 4.039 1.00 0.00 C ATOM 140 CG1 VAL B 12 10.319 5.176 5.105 1.00 0.00 C ATOM 141 CG2 VAL B 12 11.679 6.896 3.912 1.00 0.00 C ATOM 0 H VAL B 12 10.768 6.629 1.253 1.00 0.00 H new ATOM 0 HA VAL B 12 9.296 4.724 2.942 1.00 0.00 H new ATOM 0 HB VAL B 12 9.639 7.119 4.319 1.00 0.00 H new ATOM 0 HG11 VAL B 12 10.794 5.559 6.008 1.00 0.00 H new ATOM 0 HG12 VAL B 12 9.303 4.856 5.337 1.00 0.00 H new ATOM 0 HG13 VAL B 12 10.889 4.327 4.728 1.00 0.00 H new ATOM 0 HG21 VAL B 12 12.023 7.224 4.893 1.00 0.00 H new ATOM 0 HG22 VAL B 12 12.369 6.151 3.517 1.00 0.00 H new ATOM 0 HG23 VAL B 12 11.641 7.750 3.236 1.00 0.00 H new ATOM 151 N GLU B 13 8.453 7.751 1.907 1.00 0.00 N ATOM 152 CA GLU B 13 7.277 8.552 1.587 1.00 0.00 C ATOM 153 C GLU B 13 6.477 7.924 0.450 1.00 0.00 C ATOM 154 O GLU B 13 5.275 7.720 0.593 1.00 0.00 O ATOM 155 CB GLU B 13 7.723 9.992 1.305 1.00 0.00 C ATOM 156 CG GLU B 13 8.123 10.671 2.627 1.00 0.00 C ATOM 157 CD GLU B 13 9.250 11.680 2.437 1.00 0.00 C ATOM 158 OE1 GLU B 13 10.425 11.268 2.533 1.00 0.00 O ATOM 159 OE2 GLU B 13 8.965 12.904 2.472 1.00 0.00 O ATOM 0 H GLU B 13 9.342 8.210 1.708 1.00 0.00 H new ATOM 0 HA GLU B 13 6.593 8.578 2.435 1.00 0.00 H new ATOM 0 HB2 GLU B 13 8.565 9.995 0.613 1.00 0.00 H new ATOM 0 HB3 GLU B 13 6.916 10.548 0.828 1.00 0.00 H new ATOM 0 HG2 GLU B 13 7.255 11.174 3.052 1.00 0.00 H new ATOM 0 HG3 GLU B 13 8.434 9.911 3.344 1.00 0.00 H new ATOM 166 N ASP B 14 7.135 7.536 -0.643 1.00 0.00 N ATOM 167 CA ASP B 14 6.425 6.918 -1.770 1.00 0.00 C ATOM 168 C ASP B 14 6.047 5.481 -1.417 1.00 0.00 C ATOM 169 O ASP B 14 5.117 4.918 -1.992 1.00 0.00 O ATOM 170 CB ASP B 14 7.280 6.891 -3.043 1.00 0.00 C ATOM 171 CG ASP B 14 7.700 8.278 -3.517 1.00 0.00 C ATOM 172 OD1 ASP B 14 6.825 9.071 -3.917 1.00 0.00 O ATOM 173 OD2 ASP B 14 8.912 8.595 -3.392 1.00 0.00 O ATOM 0 H ASP B 14 8.142 7.635 -0.774 1.00 0.00 H new ATOM 0 HA ASP B 14 5.536 7.520 -1.959 1.00 0.00 H new ATOM 0 HB2 ASP B 14 8.172 6.291 -2.861 1.00 0.00 H new ATOM 0 HB3 ASP B 14 6.721 6.397 -3.838 1.00 0.00 H new ATOM 178 N LEU B 15 6.813 4.856 -0.516 1.00 0.00 N ATOM 179 CA LEU B 15 6.600 3.491 -0.061 1.00 0.00 C ATOM 180 C LEU B 15 5.276 3.426 0.692 1.00 0.00 C ATOM 181 O LEU B 15 4.377 2.690 0.284 1.00 0.00 O ATOM 182 CB LEU B 15 7.776 3.056 0.822 1.00 0.00 C ATOM 183 CG LEU B 15 7.617 1.620 1.361 1.00 0.00 C ATOM 184 CD1 LEU B 15 8.769 0.753 0.866 1.00 0.00 C ATOM 185 CD2 LEU B 15 7.580 1.612 2.892 1.00 0.00 C ATOM 0 H LEU B 15 7.617 5.303 -0.076 1.00 0.00 H new ATOM 0 HA LEU B 15 6.550 2.806 -0.908 1.00 0.00 H new ATOM 0 HB2 LEU B 15 8.700 3.124 0.248 1.00 0.00 H new ATOM 0 HB3 LEU B 15 7.870 3.746 1.661 1.00 0.00 H new ATOM 0 HG LEU B 15 6.674 1.216 0.993 1.00 0.00 H new ATOM 0 HD11 LEU B 15 8.652 -0.261 1.249 1.00 0.00 H new ATOM 0 HD12 LEU B 15 8.766 0.731 -0.224 1.00 0.00 H new ATOM 0 HD13 LEU B 15 9.714 1.168 1.218 1.00 0.00 H new ATOM 0 HD21 LEU B 15 7.467 0.588 3.248 1.00 0.00 H new ATOM 0 HD22 LEU B 15 8.508 2.031 3.281 1.00 0.00 H new ATOM 0 HD23 LEU B 15 6.738 2.211 3.239 1.00 0.00 H new ATOM 197 N ILE B 16 5.151 4.186 1.786 1.00 0.00 N ATOM 198 CA ILE B 16 3.922 4.192 2.565 1.00 0.00 C ATOM 199 C ILE B 16 2.784 4.757 1.723 1.00 0.00 C ATOM 200 O ILE B 16 1.677 4.247 1.837 1.00 0.00 O ATOM 201 CB ILE B 16 4.066 4.932 3.913 1.00 0.00 C ATOM 202 CG1 ILE B 16 4.188 6.463 3.735 1.00 0.00 C ATOM 203 CG2 ILE B 16 5.195 4.292 4.745 1.00 0.00 C ATOM 204 CD1 ILE B 16 4.566 7.234 5.000 1.00 0.00 C ATOM 0 H ILE B 16 5.884 4.798 2.145 1.00 0.00 H new ATOM 0 HA ILE B 16 3.689 3.160 2.827 1.00 0.00 H new ATOM 0 HB ILE B 16 3.147 4.809 4.486 1.00 0.00 H new ATOM 0 HG12 ILE B 16 4.935 6.666 2.968 1.00 0.00 H new ATOM 0 HG13 ILE B 16 3.238 6.847 3.364 1.00 0.00 H new ATOM 0 HG21 ILE B 16 5.291 4.819 5.694 1.00 0.00 H new ATOM 0 HG22 ILE B 16 4.959 3.245 4.934 1.00 0.00 H new ATOM 0 HG23 ILE B 16 6.134 4.359 4.196 1.00 0.00 H new ATOM 0 HD11 ILE B 16 4.627 8.298 4.773 1.00 0.00 H new ATOM 0 HD12 ILE B 16 3.809 7.069 5.767 1.00 0.00 H new ATOM 0 HD13 ILE B 16 5.532 6.885 5.364 1.00 0.00 H new ATOM 216 N ARG B 17 3.019 5.698 0.800 1.00 0.00 N ATOM 217 CA ARG B 17 1.920 6.233 -0.002 1.00 0.00 C ATOM 218 C ARG B 17 1.343 5.215 -0.972 1.00 0.00 C ATOM 219 O ARG B 17 0.165 5.301 -1.322 1.00 0.00 O ATOM 220 CB ARG B 17 2.341 7.547 -0.661 1.00 0.00 C ATOM 221 CG ARG B 17 1.138 8.351 -1.175 1.00 0.00 C ATOM 222 CD ARG B 17 1.464 9.844 -1.259 1.00 0.00 C ATOM 223 NE ARG B 17 1.668 10.430 0.082 1.00 0.00 N ATOM 224 CZ ARG B 17 1.825 11.731 0.350 1.00 0.00 C ATOM 225 NH1 ARG B 17 1.565 12.619 -0.600 1.00 0.00 N ATOM 226 NH2 ARG B 17 2.125 12.135 1.578 1.00 0.00 N ATOM 0 H ARG B 17 3.936 6.094 0.596 1.00 0.00 H new ATOM 0 HA ARG B 17 1.089 6.459 0.666 1.00 0.00 H new ATOM 0 HB2 ARG B 17 2.898 8.149 0.057 1.00 0.00 H new ATOM 0 HB3 ARG B 17 3.015 7.335 -1.491 1.00 0.00 H new ATOM 0 HG2 ARG B 17 0.846 7.984 -2.159 1.00 0.00 H new ATOM 0 HG3 ARG B 17 0.286 8.199 -0.512 1.00 0.00 H new ATOM 0 HD2 ARG B 17 2.361 9.988 -1.861 1.00 0.00 H new ATOM 0 HD3 ARG B 17 0.653 10.367 -1.766 1.00 0.00 H new ATOM 0 HE ARG B 17 1.691 9.786 0.873 1.00 0.00 H new ATOM 0 HH11 ARG B 17 1.250 12.306 -1.518 1.00 0.00 H new ATOM 0 HH12 ARG B 17 1.680 13.615 -0.412 1.00 0.00 H new ATOM 0 HH21 ARG B 17 2.238 11.451 2.327 1.00 0.00 H new ATOM 0 HH22 ARG B 17 2.243 13.129 1.773 1.00 0.00 H new ATOM 240 N PHE B 18 2.149 4.238 -1.366 1.00 0.00 N ATOM 241 CA PHE B 18 1.734 3.166 -2.258 1.00 0.00 C ATOM 242 C PHE B 18 1.009 2.114 -1.406 1.00 0.00 C ATOM 243 O PHE B 18 -0.005 1.551 -1.823 1.00 0.00 O ATOM 244 CB PHE B 18 2.971 2.588 -2.964 1.00 0.00 C ATOM 245 CG PHE B 18 2.681 1.505 -3.987 1.00 0.00 C ATOM 246 CD1 PHE B 18 2.476 0.174 -3.576 1.00 0.00 C ATOM 247 CD2 PHE B 18 2.631 1.820 -5.358 1.00 0.00 C ATOM 248 CE1 PHE B 18 2.194 -0.824 -4.525 1.00 0.00 C ATOM 249 CE2 PHE B 18 2.362 0.819 -6.309 1.00 0.00 C ATOM 250 CZ PHE B 18 2.135 -0.504 -5.892 1.00 0.00 C ATOM 0 H PHE B 18 3.123 4.168 -1.070 1.00 0.00 H new ATOM 0 HA PHE B 18 1.057 3.521 -3.035 1.00 0.00 H new ATOM 0 HB2 PHE B 18 3.501 3.402 -3.459 1.00 0.00 H new ATOM 0 HB3 PHE B 18 3.644 2.182 -2.209 1.00 0.00 H new ATOM 0 HD1 PHE B 18 2.536 -0.081 -2.528 1.00 0.00 H new ATOM 0 HD2 PHE B 18 2.800 2.836 -5.682 1.00 0.00 H new ATOM 0 HE1 PHE B 18 2.022 -1.840 -4.202 1.00 0.00 H new ATOM 0 HE2 PHE B 18 2.330 1.067 -7.360 1.00 0.00 H new ATOM 0 HZ PHE B 18 1.916 -1.272 -6.619 1.00 0.00 H new ATOM 260 N TYR B 19 1.486 1.877 -0.177 1.00 0.00 N ATOM 261 CA TYR B 19 0.894 0.891 0.717 1.00 0.00 C ATOM 262 C TYR B 19 -0.438 1.348 1.314 1.00 0.00 C ATOM 263 O TYR B 19 -1.426 0.621 1.272 1.00 0.00 O ATOM 264 CB TYR B 19 1.884 0.494 1.816 1.00 0.00 C ATOM 265 CG TYR B 19 1.533 -0.879 2.348 1.00 0.00 C ATOM 266 CD1 TYR B 19 1.853 -2.021 1.589 1.00 0.00 C ATOM 267 CD2 TYR B 19 0.731 -1.002 3.496 1.00 0.00 C ATOM 268 CE1 TYR B 19 1.336 -3.278 1.948 1.00 0.00 C ATOM 269 CE2 TYR B 19 0.210 -2.254 3.863 1.00 0.00 C ATOM 270 CZ TYR B 19 0.489 -3.391 3.071 1.00 0.00 C ATOM 271 OH TYR B 19 -0.069 -4.596 3.376 1.00 0.00 O ATOM 0 H TYR B 19 2.290 2.365 0.218 1.00 0.00 H new ATOM 0 HA TYR B 19 0.671 0.013 0.111 1.00 0.00 H new ATOM 0 HB2 TYR B 19 2.900 0.492 1.420 1.00 0.00 H new ATOM 0 HB3 TYR B 19 1.858 1.225 2.624 1.00 0.00 H new ATOM 0 HD1 TYR B 19 2.498 -1.931 0.728 1.00 0.00 H new ATOM 0 HD2 TYR B 19 0.515 -0.131 4.098 1.00 0.00 H new ATOM 0 HE1 TYR B 19 1.586 -4.153 1.367 1.00 0.00 H new ATOM 0 HE2 TYR B 19 -0.402 -2.347 4.748 1.00 0.00 H new ATOM 0 HH TYR B 19 -0.625 -4.506 4.178 1.00 0.00 H new ATOM 281 N ASN B 20 -0.481 2.564 1.858 1.00 0.00 N ATOM 282 CA ASN B 20 -1.634 3.203 2.492 1.00 0.00 C ATOM 283 C ASN B 20 -2.853 3.241 1.571 1.00 0.00 C ATOM 284 O ASN B 20 -3.989 3.191 2.052 1.00 0.00 O ATOM 285 CB ASN B 20 -1.284 4.654 2.878 1.00 0.00 C ATOM 286 CG ASN B 20 -0.407 4.818 4.117 1.00 0.00 C ATOM 287 OD1 ASN B 20 -0.534 4.081 5.095 1.00 0.00 O ATOM 288 ND2 ASN B 20 0.396 5.870 4.168 1.00 0.00 N ATOM 0 H ASN B 20 0.341 3.168 1.868 1.00 0.00 H new ATOM 0 HA ASN B 20 -1.878 2.610 3.373 1.00 0.00 H new ATOM 0 HB2 ASN B 20 -0.779 5.123 2.034 1.00 0.00 H new ATOM 0 HB3 ASN B 20 -2.213 5.202 3.038 1.00 0.00 H new ATOM 0 HD21 ASN B 20 0.915 6.075 5.022 1.00 0.00 H new ATOM 0 HD22 ASN B 20 0.496 6.476 3.353 1.00 0.00 H new ATOM 295 N ASP B 21 -2.618 3.347 0.262 1.00 0.00 N ATOM 296 CA ASP B 21 -3.651 3.410 -0.768 1.00 0.00 C ATOM 297 C ASP B 21 -4.463 2.118 -0.839 1.00 0.00 C ATOM 298 O ASP B 21 -5.675 2.158 -1.045 1.00 0.00 O ATOM 299 CB ASP B 21 -3.000 3.690 -2.125 1.00 0.00 C ATOM 300 CG ASP B 21 -3.889 4.533 -3.036 1.00 0.00 C ATOM 301 OD1 ASP B 21 -5.120 4.304 -3.127 1.00 0.00 O ATOM 302 OD2 ASP B 21 -3.365 5.554 -3.534 1.00 0.00 O ATOM 0 H ASP B 21 -1.673 3.393 -0.120 1.00 0.00 H new ATOM 0 HA ASP B 21 -4.337 4.216 -0.508 1.00 0.00 H new ATOM 0 HB2 ASP B 21 -2.052 4.205 -1.970 1.00 0.00 H new ATOM 0 HB3 ASP B 21 -2.773 2.745 -2.618 1.00 0.00 H new ATOM 307 N LEU B 22 -3.826 0.964 -0.611 1.00 0.00 N ATOM 308 CA LEU B 22 -4.510 -0.328 -0.641 1.00 0.00 C ATOM 309 C LEU B 22 -5.604 -0.362 0.433 1.00 0.00 C ATOM 310 O LEU B 22 -6.676 -0.931 0.211 1.00 0.00 O ATOM 311 CB LEU B 22 -3.485 -1.460 -0.464 1.00 0.00 C ATOM 312 CG LEU B 22 -4.087 -2.878 -0.503 1.00 0.00 C ATOM 313 CD1 LEU B 22 -4.746 -3.196 -1.854 1.00 0.00 C ATOM 314 CD2 LEU B 22 -2.978 -3.902 -0.227 1.00 0.00 C ATOM 0 H LEU B 22 -2.830 0.902 -0.402 1.00 0.00 H new ATOM 0 HA LEU B 22 -4.996 -0.472 -1.606 1.00 0.00 H new ATOM 0 HB2 LEU B 22 -2.732 -1.377 -1.247 1.00 0.00 H new ATOM 0 HB3 LEU B 22 -2.972 -1.323 0.488 1.00 0.00 H new ATOM 0 HG LEU B 22 -4.863 -2.930 0.261 1.00 0.00 H new ATOM 0 HD11 LEU B 22 -5.155 -4.206 -1.831 1.00 0.00 H new ATOM 0 HD12 LEU B 22 -5.549 -2.484 -2.044 1.00 0.00 H new ATOM 0 HD13 LEU B 22 -4.002 -3.124 -2.648 1.00 0.00 H new ATOM 0 HD21 LEU B 22 -3.397 -4.908 -0.253 1.00 0.00 H new ATOM 0 HD22 LEU B 22 -2.202 -3.812 -0.987 1.00 0.00 H new ATOM 0 HD23 LEU B 22 -2.546 -3.714 0.756 1.00 0.00 H new ATOM 326 N GLN B 23 -5.356 0.306 1.569 1.00 0.00 N ATOM 327 CA GLN B 23 -6.305 0.383 2.670 1.00 0.00 C ATOM 328 C GLN B 23 -7.428 1.367 2.328 1.00 0.00 C ATOM 329 O GLN B 23 -8.486 1.305 2.954 1.00 0.00 O ATOM 330 CB GLN B 23 -5.624 0.742 4.001 1.00 0.00 C ATOM 331 CG GLN B 23 -4.847 -0.440 4.600 1.00 0.00 C ATOM 332 CD GLN B 23 -3.647 -0.850 3.755 1.00 0.00 C ATOM 333 OE1 GLN B 23 -3.665 -1.868 3.075 1.00 0.00 O ATOM 334 NE2 GLN B 23 -2.588 -0.062 3.756 1.00 0.00 N ATOM 0 H GLN B 23 -4.485 0.808 1.743 1.00 0.00 H new ATOM 0 HA GLN B 23 -6.740 -0.607 2.807 1.00 0.00 H new ATOM 0 HB2 GLN B 23 -4.943 1.578 3.843 1.00 0.00 H new ATOM 0 HB3 GLN B 23 -6.379 1.075 4.713 1.00 0.00 H new ATOM 0 HG2 GLN B 23 -4.507 -0.175 5.601 1.00 0.00 H new ATOM 0 HG3 GLN B 23 -5.518 -1.292 4.707 1.00 0.00 H new ATOM 0 HE21 GLN B 23 -2.582 0.784 4.326 1.00 0.00 H new ATOM 0 HE22 GLN B 23 -1.775 -0.299 3.187 1.00 0.00 H new ATOM 343 N GLN B 24 -7.207 2.318 1.408 1.00 0.00 N ATOM 344 CA GLN B 24 -8.249 3.259 1.008 1.00 0.00 C ATOM 345 C GLN B 24 -9.271 2.443 0.211 1.00 0.00 C ATOM 346 O GLN B 24 -10.459 2.501 0.507 1.00 0.00 O ATOM 347 CB GLN B 24 -7.678 4.429 0.200 1.00 0.00 C ATOM 348 CG GLN B 24 -8.765 5.472 -0.076 1.00 0.00 C ATOM 349 CD GLN B 24 -8.243 6.623 -0.918 1.00 0.00 C ATOM 350 OE1 GLN B 24 -8.503 6.699 -2.118 1.00 0.00 O ATOM 351 NE2 GLN B 24 -7.490 7.535 -0.335 1.00 0.00 N ATOM 0 H GLN B 24 -6.315 2.451 0.931 1.00 0.00 H new ATOM 0 HA GLN B 24 -8.719 3.723 1.875 1.00 0.00 H new ATOM 0 HB2 GLN B 24 -6.855 4.889 0.747 1.00 0.00 H new ATOM 0 HB3 GLN B 24 -7.269 4.063 -0.742 1.00 0.00 H new ATOM 0 HG2 GLN B 24 -9.602 4.998 -0.588 1.00 0.00 H new ATOM 0 HG3 GLN B 24 -9.147 5.857 0.869 1.00 0.00 H new ATOM 0 HE21 GLN B 24 -7.280 7.463 0.661 1.00 0.00 H new ATOM 0 HE22 GLN B 24 -7.117 8.313 -0.880 1.00 0.00 H new ATOM 360 N TYR B 25 -8.816 1.587 -0.711 1.00 0.00 N ATOM 361 CA TYR B 25 -9.655 0.699 -1.524 1.00 0.00 C ATOM 362 C TYR B 25 -10.336 -0.379 -0.669 1.00 0.00 C ATOM 363 O TYR B 25 -11.045 -1.229 -1.202 1.00 0.00 O ATOM 364 CB TYR B 25 -8.799 0.166 -2.687 1.00 0.00 C ATOM 365 CG TYR B 25 -9.514 -0.731 -3.680 1.00 0.00 C ATOM 366 CD1 TYR B 25 -10.443 -0.203 -4.598 1.00 0.00 C ATOM 367 CD2 TYR B 25 -9.257 -2.113 -3.667 1.00 0.00 C ATOM 368 CE1 TYR B 25 -11.145 -1.062 -5.465 1.00 0.00 C ATOM 369 CE2 TYR B 25 -9.946 -2.973 -4.538 1.00 0.00 C ATOM 370 CZ TYR B 25 -10.903 -2.454 -5.435 1.00 0.00 C ATOM 371 OH TYR B 25 -11.559 -3.283 -6.291 1.00 0.00 O ATOM 0 H TYR B 25 -7.822 1.490 -0.918 1.00 0.00 H new ATOM 0 HA TYR B 25 -10.494 1.242 -1.960 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -8.386 1.017 -3.228 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -7.957 -0.386 -2.269 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -10.617 0.862 -4.637 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -8.525 -2.516 -2.983 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -11.870 -0.656 -6.155 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -9.743 -4.034 -4.521 1.00 0.00 H new ATOM 0 HH TYR B 25 -11.272 -4.207 -6.135 1.00 0.00 H new ATOM 381 N LEU B 26 -10.103 -0.374 0.643 1.00 0.00 N ATOM 382 CA LEU B 26 -10.692 -1.248 1.614 1.00 0.00 C ATOM 383 C LEU B 26 -11.700 -0.390 2.371 1.00 0.00 C ATOM 384 O LEU B 26 -12.895 -0.583 2.191 1.00 0.00 O ATOM 385 CB LEU B 26 -9.576 -1.896 2.439 1.00 0.00 C ATOM 386 CG LEU B 26 -9.977 -2.360 3.839 1.00 0.00 C ATOM 387 CD1 LEU B 26 -11.079 -3.424 3.790 1.00 0.00 C ATOM 388 CD2 LEU B 26 -8.739 -2.897 4.565 1.00 0.00 C ATOM 0 H LEU B 26 -9.454 0.289 1.066 1.00 0.00 H new ATOM 0 HA LEU B 26 -11.236 -2.100 1.207 1.00 0.00 H new ATOM 0 HB2 LEU B 26 -9.191 -2.754 1.887 1.00 0.00 H new ATOM 0 HB3 LEU B 26 -8.756 -1.183 2.532 1.00 0.00 H new ATOM 0 HG LEU B 26 -10.381 -1.507 4.385 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -11.336 -3.728 4.805 1.00 0.00 H new ATOM 0 HD12 LEU B 26 -11.961 -3.012 3.300 1.00 0.00 H new ATOM 0 HD13 LEU B 26 -10.724 -4.290 3.231 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -9.019 -3.230 5.565 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -8.325 -3.736 4.006 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -7.991 -2.108 4.641 1.00 0.00 H new ATOM 400 N ASN B 27 -11.240 0.642 3.079 1.00 0.00 N ATOM 401 CA ASN B 27 -12.089 1.539 3.862 1.00 0.00 C ATOM 402 C ASN B 27 -13.220 2.182 3.052 1.00 0.00 C ATOM 403 O ASN B 27 -14.348 2.286 3.532 1.00 0.00 O ATOM 404 CB ASN B 27 -11.228 2.651 4.488 1.00 0.00 C ATOM 405 CG ASN B 27 -12.128 3.665 5.192 1.00 0.00 C ATOM 406 OD1 ASN B 27 -12.830 3.337 6.146 1.00 0.00 O ATOM 407 ND2 ASN B 27 -12.236 4.873 4.677 1.00 0.00 N ATOM 0 H ASN B 27 -10.250 0.882 3.125 1.00 0.00 H new ATOM 0 HA ASN B 27 -12.558 0.922 4.629 1.00 0.00 H new ATOM 0 HB2 ASN B 27 -10.523 2.221 5.199 1.00 0.00 H new ATOM 0 HB3 ASN B 27 -10.640 3.147 3.716 1.00 0.00 H new ATOM 0 HD21 ASN B 27 -12.903 5.537 5.070 1.00 0.00 H new ATOM 0 HD22 ASN B 27 -11.653 5.144 3.885 1.00 0.00 H new ATOM 414 N VAL B 28 -12.904 2.707 1.874 1.00 0.00 N ATOM 415 CA VAL B 28 -13.883 3.381 1.018 1.00 0.00 C ATOM 416 C VAL B 28 -14.882 2.363 0.491 1.00 0.00 C ATOM 417 O VAL B 28 -16.084 2.628 0.437 1.00 0.00 O ATOM 418 CB VAL B 28 -13.162 4.145 -0.115 1.00 0.00 C ATOM 419 CG1 VAL B 28 -14.116 4.774 -1.138 1.00 0.00 C ATOM 420 CG2 VAL B 28 -12.307 5.269 0.485 1.00 0.00 C ATOM 0 H VAL B 28 -11.963 2.679 1.482 1.00 0.00 H new ATOM 0 HA VAL B 28 -14.439 4.120 1.595 1.00 0.00 H new ATOM 0 HB VAL B 28 -12.555 3.405 -0.637 1.00 0.00 H new ATOM 0 HG11 VAL B 28 -13.538 5.293 -1.903 1.00 0.00 H new ATOM 0 HG12 VAL B 28 -14.716 3.993 -1.604 1.00 0.00 H new ATOM 0 HG13 VAL B 28 -14.772 5.484 -0.635 1.00 0.00 H new ATOM 0 HG21 VAL B 28 -11.799 5.807 -0.316 1.00 0.00 H new ATOM 0 HG22 VAL B 28 -12.947 5.958 1.036 1.00 0.00 H new ATOM 0 HG23 VAL B 28 -11.567 4.842 1.161 1.00 0.00 H new ATOM 430 N VAL B 29 -14.398 1.177 0.145 1.00 0.00 N ATOM 431 CA VAL B 29 -15.221 0.111 -0.381 1.00 0.00 C ATOM 432 C VAL B 29 -16.207 -0.367 0.673 1.00 0.00 C ATOM 433 O VAL B 29 -17.418 -0.336 0.473 1.00 0.00 O ATOM 434 CB VAL B 29 -14.293 -0.937 -1.038 1.00 0.00 C ATOM 435 CG1 VAL B 29 -14.204 -2.306 -0.341 1.00 0.00 C ATOM 436 CG2 VAL B 29 -14.756 -1.194 -2.476 1.00 0.00 C ATOM 0 H VAL B 29 -13.411 0.932 0.225 1.00 0.00 H new ATOM 0 HA VAL B 29 -15.883 0.435 -1.184 1.00 0.00 H new ATOM 0 HB VAL B 29 -13.301 -0.491 -0.967 1.00 0.00 H new ATOM 0 HG11 VAL B 29 -13.524 -2.953 -0.895 1.00 0.00 H new ATOM 0 HG12 VAL B 29 -13.832 -2.174 0.675 1.00 0.00 H new ATOM 0 HG13 VAL B 29 -15.193 -2.763 -0.308 1.00 0.00 H new ATOM 0 HG21 VAL B 29 -14.104 -1.933 -2.942 1.00 0.00 H new ATOM 0 HG22 VAL B 29 -15.780 -1.568 -2.467 1.00 0.00 H new ATOM 0 HG23 VAL B 29 -14.715 -0.264 -3.043 1.00 0.00 H new ATOM 446 N THR B 30 -15.720 -0.631 1.874 1.00 0.00 N ATOM 447 CA THR B 30 -16.538 -1.086 2.964 1.00 0.00 C ATOM 448 C THR B 30 -17.533 -0.026 3.421 1.00 0.00 C ATOM 449 O THR B 30 -18.614 -0.376 3.902 1.00 0.00 O ATOM 450 CB THR B 30 -15.658 -1.525 4.124 1.00 0.00 C ATOM 451 OG1 THR B 30 -14.705 -0.562 4.526 1.00 0.00 O ATOM 452 CG2 THR B 30 -14.914 -2.836 3.848 1.00 0.00 C ATOM 0 H THR B 30 -14.733 -0.531 2.113 1.00 0.00 H new ATOM 0 HA THR B 30 -17.120 -1.936 2.607 1.00 0.00 H new ATOM 0 HB THR B 30 -16.373 -1.666 4.934 1.00 0.00 H new ATOM 0 HG1 THR B 30 -13.959 -0.556 3.891 1.00 0.00 H new ATOM 0 HG21 THR B 30 -14.303 -3.097 4.712 1.00 0.00 H new ATOM 0 HG22 THR B 30 -15.635 -3.631 3.661 1.00 0.00 H new ATOM 0 HG23 THR B 30 -14.273 -2.714 2.975 1.00 0.00 H new ATOM 460 N ARG B 31 -17.244 1.255 3.168 1.00 0.00 N ATOM 461 CA ARG B 31 -18.125 2.354 3.548 1.00 0.00 C ATOM 462 C ARG B 31 -19.466 2.299 2.816 1.00 0.00 C ATOM 463 O ARG B 31 -20.441 2.878 3.288 1.00 0.00 O ATOM 464 CB ARG B 31 -17.398 3.686 3.289 1.00 0.00 C ATOM 465 CG ARG B 31 -18.032 4.936 3.897 1.00 0.00 C ATOM 466 CD ARG B 31 -17.982 4.936 5.422 1.00 0.00 C ATOM 467 NE ARG B 31 -19.100 4.181 6.003 1.00 0.00 N ATOM 468 CZ ARG B 31 -19.249 3.916 7.303 1.00 0.00 C ATOM 469 NH1 ARG B 31 -18.323 4.308 8.172 1.00 0.00 N ATOM 470 NH2 ARG B 31 -20.311 3.239 7.709 1.00 0.00 N ATOM 0 H ARG B 31 -16.392 1.554 2.694 1.00 0.00 H new ATOM 0 HA ARG B 31 -18.358 2.265 4.609 1.00 0.00 H new ATOM 0 HB2 ARG B 31 -16.380 3.599 3.670 1.00 0.00 H new ATOM 0 HB3 ARG B 31 -17.324 3.831 2.211 1.00 0.00 H new ATOM 0 HG2 ARG B 31 -17.517 5.820 3.520 1.00 0.00 H new ATOM 0 HG3 ARG B 31 -19.070 5.008 3.571 1.00 0.00 H new ATOM 0 HD2 ARG B 31 -17.039 4.503 5.755 1.00 0.00 H new ATOM 0 HD3 ARG B 31 -18.008 5.963 5.787 1.00 0.00 H new ATOM 0 HE ARG B 31 -19.816 3.833 5.365 1.00 0.00 H new ATOM 0 HH11 ARG B 31 -17.498 4.812 7.846 1.00 0.00 H new ATOM 0 HH12 ARG B 31 -18.437 4.105 9.165 1.00 0.00 H new ATOM 0 HH21 ARG B 31 -21.006 2.925 7.031 1.00 0.00 H new ATOM 0 HH22 ARG B 31 -20.435 3.031 8.700 1.00 0.00 H new ATOM 484 N HIS B 32 -19.518 1.495 1.759 1.00 0.00 N ATOM 485 CA HIS B 32 -20.649 1.250 0.892 1.00 0.00 C ATOM 486 C HIS B 32 -20.803 -0.242 0.532 1.00 0.00 C ATOM 487 O HIS B 32 -21.646 -0.588 -0.297 1.00 0.00 O ATOM 488 CB HIS B 32 -20.473 2.141 -0.346 1.00 0.00 C ATOM 489 CG HIS B 32 -21.249 3.435 -0.271 1.00 0.00 C ATOM 490 ND1 HIS B 32 -22.405 3.712 -0.962 1.00 0.00 N ATOM 491 CD2 HIS B 32 -20.924 4.550 0.454 1.00 0.00 C ATOM 492 CE1 HIS B 32 -22.771 4.968 -0.667 1.00 0.00 C ATOM 493 NE2 HIS B 32 -21.913 5.516 0.212 1.00 0.00 N ATOM 0 H HIS B 32 -18.701 0.958 1.469 1.00 0.00 H new ATOM 0 HA HIS B 32 -21.577 1.503 1.404 1.00 0.00 H new ATOM 0 HB2 HIS B 32 -19.415 2.368 -0.473 1.00 0.00 H new ATOM 0 HB3 HIS B 32 -20.789 1.588 -1.230 1.00 0.00 H new ATOM 0 HD2 HIS B 32 -20.063 4.665 1.096 1.00 0.00 H new ATOM 0 HE1 HIS B 32 -23.635 5.470 -1.078 1.00 0.00 H new ATOM 0 HE2 HIS B 32 -21.970 6.448 0.621 1.00 0.00 H new ATOM 501 N ARG B 33 -20.052 -1.148 1.178 1.00 0.00 N ATOM 502 CA ARG B 33 -20.113 -2.588 0.895 1.00 0.00 C ATOM 503 C ARG B 33 -19.918 -3.497 2.103 1.00 0.00 C ATOM 504 O ARG B 33 -19.692 -4.695 1.951 1.00 0.00 O ATOM 505 CB ARG B 33 -19.070 -2.912 -0.197 1.00 0.00 C ATOM 506 CG ARG B 33 -19.396 -4.151 -1.045 1.00 0.00 C ATOM 507 CD ARG B 33 -18.117 -4.865 -1.516 1.00 0.00 C ATOM 508 NE ARG B 33 -17.564 -5.747 -0.475 1.00 0.00 N ATOM 509 CZ ARG B 33 -17.952 -6.998 -0.203 1.00 0.00 C ATOM 510 NH1 ARG B 33 -18.908 -7.599 -0.909 1.00 0.00 N ATOM 511 NH2 ARG B 33 -17.373 -7.649 0.796 1.00 0.00 N ATOM 0 H ARG B 33 -19.386 -0.902 1.910 1.00 0.00 H new ATOM 0 HA ARG B 33 -21.129 -2.798 0.561 1.00 0.00 H new ATOM 0 HB2 ARG B 33 -18.975 -2.050 -0.858 1.00 0.00 H new ATOM 0 HB3 ARG B 33 -18.100 -3.058 0.278 1.00 0.00 H new ATOM 0 HG2 ARG B 33 -20.006 -4.842 -0.462 1.00 0.00 H new ATOM 0 HG3 ARG B 33 -19.988 -3.855 -1.911 1.00 0.00 H new ATOM 0 HD2 ARG B 33 -18.336 -5.451 -2.409 1.00 0.00 H new ATOM 0 HD3 ARG B 33 -17.370 -4.123 -1.797 1.00 0.00 H new ATOM 0 HE ARG B 33 -16.810 -5.366 0.096 1.00 0.00 H new ATOM 0 HH11 ARG B 33 -19.362 -7.105 -1.677 1.00 0.00 H new ATOM 0 HH12 ARG B 33 -19.186 -8.554 -0.682 1.00 0.00 H new ATOM 0 HH21 ARG B 33 -16.643 -7.195 1.345 1.00 0.00 H new ATOM 0 HH22 ARG B 33 -17.658 -8.603 1.016 1.00 0.00 H new ATOM 525 N TYR B 34 -20.003 -2.951 3.308 1.00 0.00 N ATOM 526 CA TYR B 34 -19.842 -3.717 4.532 1.00 0.00 C ATOM 527 C TYR B 34 -20.749 -3.189 5.633 1.00 0.00 C ATOM 528 O TYR B 34 -21.344 -2.116 5.534 1.00 0.00 O ATOM 529 CB TYR B 34 -18.369 -3.695 4.952 1.00 0.00 C ATOM 530 CG TYR B 34 -17.809 -5.033 5.374 1.00 0.00 C ATOM 531 CD1 TYR B 34 -17.768 -6.091 4.445 1.00 0.00 C ATOM 532 CD2 TYR B 34 -17.242 -5.196 6.651 1.00 0.00 C ATOM 533 CE1 TYR B 34 -17.137 -7.300 4.773 1.00 0.00 C ATOM 534 CE2 TYR B 34 -16.611 -6.403 6.990 1.00 0.00 C ATOM 535 CZ TYR B 34 -16.544 -7.448 6.044 1.00 0.00 C ATOM 536 OH TYR B 34 -15.845 -8.570 6.342 1.00 0.00 O ATOM 0 H TYR B 34 -20.186 -1.960 3.463 1.00 0.00 H new ATOM 0 HA TYR B 34 -20.138 -4.750 4.351 1.00 0.00 H new ATOM 0 HB2 TYR B 34 -17.775 -3.314 4.121 1.00 0.00 H new ATOM 0 HB3 TYR B 34 -18.252 -2.992 5.776 1.00 0.00 H new ATOM 0 HD1 TYR B 34 -18.225 -5.971 3.474 1.00 0.00 H new ATOM 0 HD2 TYR B 34 -17.292 -4.392 7.371 1.00 0.00 H new ATOM 0 HE1 TYR B 34 -17.106 -8.110 4.059 1.00 0.00 H new ATOM 0 HE2 TYR B 34 -16.178 -6.532 7.971 1.00 0.00 H new ATOM 0 HH TYR B 34 -15.503 -8.509 7.258 1.00 0.00 H new