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=-0.00664 K(o=-0.0066,f=-0.81) USER MOD Single : B 23 GLN : amide:sc= 0 X(o=0,f=-0.18) 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= 0.257 K(o=0.26,f=-2.9!) USER MOD Single : B 30 THR OG1 : rot 15:sc= -0.608 USER MOD Single : B 32 HIS : no HD1:sc=-0.00609 X(o=-0.0061,f=0) USER MOD Single : B 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO B 11 13.321 0.315 -2.142 1.00 0.00 N ATOM 122 CA PRO B 11 12.451 1.322 -2.752 1.00 0.00 C ATOM 123 C PRO B 11 11.293 1.615 -1.779 1.00 0.00 C ATOM 124 O PRO B 11 10.117 1.371 -2.054 1.00 0.00 O ATOM 125 CB PRO B 11 12.001 0.691 -4.071 1.00 0.00 C ATOM 126 CG PRO B 11 11.930 -0.796 -3.741 1.00 0.00 C ATOM 127 CD PRO B 11 13.118 -0.973 -2.798 1.00 0.00 C ATOM 0 HA PRO B 11 12.927 2.282 -2.948 1.00 0.00 H new ATOM 0 HB2 PRO B 11 11.034 1.078 -4.393 1.00 0.00 H new ATOM 0 HB3 PRO B 11 12.709 0.891 -4.875 1.00 0.00 H new ATOM 0 HG2 PRO B 11 10.987 -1.063 -3.263 1.00 0.00 H new ATOM 0 HG3 PRO B 11 12.022 -1.416 -4.633 1.00 0.00 H new ATOM 0 HD2 PRO B 11 12.918 -1.755 -2.065 1.00 0.00 H new ATOM 0 HD3 PRO B 11 14.009 -1.273 -3.349 1.00 0.00 H new ATOM 135 N VAL B 12 11.647 2.087 -0.587 1.00 0.00 N ATOM 136 CA VAL B 12 10.788 2.411 0.525 1.00 0.00 C ATOM 137 C VAL B 12 9.606 3.300 0.129 1.00 0.00 C ATOM 138 O VAL B 12 8.500 3.041 0.592 1.00 0.00 O ATOM 139 CB VAL B 12 11.656 3.112 1.591 1.00 0.00 C ATOM 140 CG1 VAL B 12 12.206 2.100 2.606 1.00 0.00 C ATOM 141 CG2 VAL B 12 12.751 4.057 1.061 1.00 0.00 C ATOM 0 H VAL B 12 12.627 2.264 -0.366 1.00 0.00 H new ATOM 0 HA VAL B 12 10.349 1.491 0.910 1.00 0.00 H new ATOM 0 HB VAL B 12 10.969 3.790 2.098 1.00 0.00 H new ATOM 0 HG11 VAL B 12 12.814 2.621 3.346 1.00 0.00 H new ATOM 0 HG12 VAL B 12 11.377 1.599 3.105 1.00 0.00 H new ATOM 0 HG13 VAL B 12 12.818 1.361 2.088 1.00 0.00 H new ATOM 0 HG21 VAL B 12 13.295 4.491 1.900 1.00 0.00 H new ATOM 0 HG22 VAL B 12 13.442 3.496 0.432 1.00 0.00 H new ATOM 0 HG23 VAL B 12 12.292 4.854 0.476 1.00 0.00 H new ATOM 151 N GLU B 13 9.810 4.310 -0.722 1.00 0.00 N ATOM 152 CA GLU B 13 8.750 5.227 -1.132 1.00 0.00 C ATOM 153 C GLU B 13 7.677 4.532 -1.972 1.00 0.00 C ATOM 154 O GLU B 13 6.510 4.925 -1.927 1.00 0.00 O ATOM 155 CB GLU B 13 9.349 6.432 -1.868 1.00 0.00 C ATOM 156 CG GLU B 13 10.291 7.242 -0.965 1.00 0.00 C ATOM 157 CD GLU B 13 10.979 8.364 -1.736 1.00 0.00 C ATOM 158 OE1 GLU B 13 11.813 8.050 -2.621 1.00 0.00 O ATOM 159 OE2 GLU B 13 10.875 9.536 -1.312 1.00 0.00 O ATOM 0 H GLU B 13 10.716 4.512 -1.144 1.00 0.00 H new ATOM 0 HA GLU B 13 8.251 5.584 -0.231 1.00 0.00 H new ATOM 0 HB2 GLU B 13 9.895 6.087 -2.746 1.00 0.00 H new ATOM 0 HB3 GLU B 13 8.545 7.076 -2.225 1.00 0.00 H new ATOM 0 HG2 GLU B 13 9.726 7.664 -0.134 1.00 0.00 H new ATOM 0 HG3 GLU B 13 11.043 6.580 -0.536 1.00 0.00 H new ATOM 166 N ASP B 14 8.063 3.551 -2.790 1.00 0.00 N ATOM 167 CA ASP B 14 7.110 2.818 -3.622 1.00 0.00 C ATOM 168 C ASP B 14 6.387 1.777 -2.774 1.00 0.00 C ATOM 169 O ASP B 14 5.206 1.501 -3.005 1.00 0.00 O ATOM 170 CB ASP B 14 7.804 2.163 -4.823 1.00 0.00 C ATOM 171 CG ASP B 14 8.261 3.182 -5.866 1.00 0.00 C ATOM 172 OD1 ASP B 14 7.490 4.112 -6.201 1.00 0.00 O ATOM 173 OD2 ASP B 14 9.451 3.149 -6.255 1.00 0.00 O ATOM 0 H ASP B 14 9.031 3.246 -2.893 1.00 0.00 H new ATOM 0 HA ASP B 14 6.380 3.523 -4.019 1.00 0.00 H new ATOM 0 HB2 ASP B 14 8.666 1.594 -4.474 1.00 0.00 H new ATOM 0 HB3 ASP B 14 7.121 1.453 -5.289 1.00 0.00 H new ATOM 178 N LEU B 15 7.080 1.224 -1.773 1.00 0.00 N ATOM 179 CA LEU B 15 6.538 0.231 -0.860 1.00 0.00 C ATOM 180 C LEU B 15 5.436 0.871 -0.011 1.00 0.00 C ATOM 181 O LEU B 15 4.331 0.326 0.070 1.00 0.00 O ATOM 182 CB LEU B 15 7.688 -0.333 -0.011 1.00 0.00 C ATOM 183 CG LEU B 15 7.259 -1.412 0.996 1.00 0.00 C ATOM 184 CD1 LEU B 15 6.731 -2.683 0.325 1.00 0.00 C ATOM 185 CD2 LEU B 15 8.468 -1.794 1.850 1.00 0.00 C ATOM 0 H LEU B 15 8.052 1.464 -1.577 1.00 0.00 H new ATOM 0 HA LEU B 15 6.084 -0.599 -1.401 1.00 0.00 H new ATOM 0 HB2 LEU B 15 8.443 -0.752 -0.676 1.00 0.00 H new ATOM 0 HB3 LEU B 15 8.160 0.486 0.531 1.00 0.00 H new ATOM 0 HG LEU B 15 6.450 -0.990 1.593 1.00 0.00 H new ATOM 0 HD11 LEU B 15 6.445 -3.406 1.089 1.00 0.00 H new ATOM 0 HD12 LEU B 15 5.862 -2.438 -0.286 1.00 0.00 H new ATOM 0 HD13 LEU B 15 7.509 -3.111 -0.306 1.00 0.00 H new ATOM 0 HD21 LEU B 15 8.178 -2.560 2.570 1.00 0.00 H new ATOM 0 HD22 LEU B 15 9.259 -2.181 1.208 1.00 0.00 H new ATOM 0 HD23 LEU B 15 8.830 -0.914 2.382 1.00 0.00 H new ATOM 197 N ILE B 16 5.717 2.027 0.604 1.00 0.00 N ATOM 198 CA ILE B 16 4.745 2.725 1.442 1.00 0.00 C ATOM 199 C ILE B 16 3.582 3.274 0.624 1.00 0.00 C ATOM 200 O ILE B 16 2.448 3.092 1.060 1.00 0.00 O ATOM 201 CB ILE B 16 5.383 3.848 2.291 1.00 0.00 C ATOM 202 CG1 ILE B 16 5.951 4.988 1.415 1.00 0.00 C ATOM 203 CG2 ILE B 16 6.404 3.230 3.261 1.00 0.00 C ATOM 204 CD1 ILE B 16 6.764 6.051 2.149 1.00 0.00 C ATOM 0 H ILE B 16 6.619 2.498 0.533 1.00 0.00 H new ATOM 0 HA ILE B 16 4.357 1.976 2.132 1.00 0.00 H new ATOM 0 HB ILE B 16 4.615 4.333 2.893 1.00 0.00 H new ATOM 0 HG12 ILE B 16 6.580 4.547 0.642 1.00 0.00 H new ATOM 0 HG13 ILE B 16 5.120 5.479 0.908 1.00 0.00 H new ATOM 0 HG21 ILE B 16 6.857 4.018 3.863 1.00 0.00 H new ATOM 0 HG22 ILE B 16 5.900 2.518 3.915 1.00 0.00 H new ATOM 0 HG23 ILE B 16 7.179 2.715 2.694 1.00 0.00 H new ATOM 0 HD11 ILE B 16 7.112 6.799 1.437 1.00 0.00 H new ATOM 0 HD12 ILE B 16 6.140 6.530 2.903 1.00 0.00 H new ATOM 0 HD13 ILE B 16 7.622 5.584 2.632 1.00 0.00 H new ATOM 216 N ARG B 17 3.798 3.816 -0.587 1.00 0.00 N ATOM 217 CA ARG B 17 2.663 4.359 -1.334 1.00 0.00 C ATOM 218 C ARG B 17 1.668 3.308 -1.757 1.00 0.00 C ATOM 219 O ARG B 17 0.473 3.580 -1.764 1.00 0.00 O ATOM 220 CB ARG B 17 3.129 5.177 -2.544 1.00 0.00 C ATOM 221 CG ARG B 17 3.521 6.598 -2.129 1.00 0.00 C ATOM 222 CD ARG B 17 3.833 7.481 -3.343 1.00 0.00 C ATOM 223 NE ARG B 17 5.276 7.593 -3.601 1.00 0.00 N ATOM 224 CZ ARG B 17 6.051 6.830 -4.374 1.00 0.00 C ATOM 225 NH1 ARG B 17 5.585 5.755 -5.002 1.00 0.00 N ATOM 226 NH2 ARG B 17 7.297 7.223 -4.587 1.00 0.00 N ATOM 0 H ARG B 17 4.705 3.887 -1.048 1.00 0.00 H new ATOM 0 HA ARG B 17 2.143 5.021 -0.641 1.00 0.00 H new ATOM 0 HB2 ARG B 17 3.980 4.684 -3.015 1.00 0.00 H new ATOM 0 HB3 ARG B 17 2.333 5.218 -3.288 1.00 0.00 H new ATOM 0 HG2 ARG B 17 2.711 7.045 -1.553 1.00 0.00 H new ATOM 0 HG3 ARG B 17 4.392 6.558 -1.475 1.00 0.00 H new ATOM 0 HD2 ARG B 17 3.340 7.069 -4.224 1.00 0.00 H new ATOM 0 HD3 ARG B 17 3.418 8.476 -3.181 1.00 0.00 H new ATOM 0 HE ARG B 17 5.750 8.360 -3.123 1.00 0.00 H new ATOM 0 HH11 ARG B 17 4.605 5.490 -4.901 1.00 0.00 H new ATOM 0 HH12 ARG B 17 6.207 5.195 -5.585 1.00 0.00 H new ATOM 0 HH21 ARG B 17 7.639 8.086 -4.165 1.00 0.00 H new ATOM 0 HH22 ARG B 17 7.915 6.662 -5.173 1.00 0.00 H new ATOM 240 N PHE B 18 2.118 2.075 -1.921 1.00 0.00 N ATOM 241 CA PHE B 18 1.209 1.010 -2.313 1.00 0.00 C ATOM 242 C PHE B 18 0.357 0.608 -1.104 1.00 0.00 C ATOM 243 O PHE B 18 -0.827 0.304 -1.257 1.00 0.00 O ATOM 244 CB PHE B 18 1.972 -0.178 -2.913 1.00 0.00 C ATOM 245 CG PHE B 18 1.075 -1.136 -3.681 1.00 0.00 C ATOM 246 CD1 PHE B 18 0.253 -2.056 -2.999 1.00 0.00 C ATOM 247 CD2 PHE B 18 1.016 -1.070 -5.087 1.00 0.00 C ATOM 248 CE1 PHE B 18 -0.634 -2.881 -3.712 1.00 0.00 C ATOM 249 CE2 PHE B 18 0.134 -1.900 -5.802 1.00 0.00 C ATOM 250 CZ PHE B 18 -0.695 -2.803 -5.114 1.00 0.00 C ATOM 0 H PHE B 18 3.089 1.789 -1.792 1.00 0.00 H new ATOM 0 HA PHE B 18 0.543 1.368 -3.098 1.00 0.00 H new ATOM 0 HB2 PHE B 18 2.749 0.196 -3.580 1.00 0.00 H new ATOM 0 HB3 PHE B 18 2.473 -0.722 -2.112 1.00 0.00 H new ATOM 0 HD1 PHE B 18 0.305 -2.127 -1.923 1.00 0.00 H new ATOM 0 HD2 PHE B 18 1.652 -0.378 -5.619 1.00 0.00 H new ATOM 0 HE1 PHE B 18 -1.269 -3.575 -3.182 1.00 0.00 H new ATOM 0 HE2 PHE B 18 0.094 -1.844 -6.880 1.00 0.00 H new ATOM 0 HZ PHE B 18 -1.378 -3.436 -5.662 1.00 0.00 H new ATOM 260 N TYR B 19 0.943 0.631 0.096 1.00 0.00 N ATOM 261 CA TYR B 19 0.293 0.272 1.348 1.00 0.00 C ATOM 262 C TYR B 19 -0.639 1.360 1.881 1.00 0.00 C ATOM 263 O TYR B 19 -1.742 1.073 2.345 1.00 0.00 O ATOM 264 CB TYR B 19 1.388 -0.001 2.387 1.00 0.00 C ATOM 265 CG TYR B 19 0.922 -0.800 3.585 1.00 0.00 C ATOM 266 CD1 TYR B 19 0.421 -2.100 3.398 1.00 0.00 C ATOM 267 CD2 TYR B 19 1.014 -0.269 4.884 1.00 0.00 C ATOM 268 CE1 TYR B 19 0.049 -2.883 4.503 1.00 0.00 C ATOM 269 CE2 TYR B 19 0.625 -1.038 5.992 1.00 0.00 C ATOM 270 CZ TYR B 19 0.150 -2.354 5.808 1.00 0.00 C ATOM 271 OH TYR B 19 -0.215 -3.101 6.885 1.00 0.00 O ATOM 0 H TYR B 19 1.916 0.910 0.221 1.00 0.00 H new ATOM 0 HA TYR B 19 -0.326 -0.605 1.161 1.00 0.00 H new ATOM 0 HB2 TYR B 19 2.206 -0.535 1.904 1.00 0.00 H new ATOM 0 HB3 TYR B 19 1.790 0.951 2.734 1.00 0.00 H new ATOM 0 HD1 TYR B 19 0.322 -2.499 2.399 1.00 0.00 H new ATOM 0 HD2 TYR B 19 1.385 0.735 5.030 1.00 0.00 H new ATOM 0 HE1 TYR B 19 -0.314 -3.889 4.354 1.00 0.00 H new ATOM 0 HE2 TYR B 19 0.689 -0.622 6.987 1.00 0.00 H new ATOM 0 HH TYR B 19 -0.079 -2.581 7.705 1.00 0.00 H new ATOM 281 N ASN B 20 -0.193 2.610 1.823 1.00 0.00 N ATOM 282 CA ASN B 20 -0.924 3.773 2.302 1.00 0.00 C ATOM 283 C ASN B 20 -2.080 4.133 1.376 1.00 0.00 C ATOM 284 O ASN B 20 -3.183 4.399 1.850 1.00 0.00 O ATOM 285 CB ASN B 20 0.034 4.959 2.449 1.00 0.00 C ATOM 286 CG ASN B 20 0.984 4.828 3.633 1.00 0.00 C ATOM 287 OD1 ASN B 20 0.721 4.130 4.612 1.00 0.00 O ATOM 288 ND2 ASN B 20 2.142 5.453 3.570 1.00 0.00 N ATOM 0 H ASN B 20 0.717 2.847 1.428 1.00 0.00 H new ATOM 0 HA ASN B 20 -1.351 3.529 3.275 1.00 0.00 H new ATOM 0 HB2 ASN B 20 0.618 5.060 1.534 1.00 0.00 H new ATOM 0 HB3 ASN B 20 -0.547 5.874 2.559 1.00 0.00 H new ATOM 0 HD21 ASN B 20 2.815 5.357 4.330 1.00 0.00 H new ATOM 0 HD22 ASN B 20 2.365 6.033 2.761 1.00 0.00 H new ATOM 295 N ASP B 21 -1.898 4.064 0.055 1.00 0.00 N ATOM 296 CA ASP B 21 -2.950 4.389 -0.913 1.00 0.00 C ATOM 297 C ASP B 21 -4.079 3.361 -0.795 1.00 0.00 C ATOM 298 O ASP B 21 -5.237 3.677 -1.068 1.00 0.00 O ATOM 299 CB ASP B 21 -2.444 4.391 -2.368 1.00 0.00 C ATOM 300 CG ASP B 21 -1.652 5.627 -2.825 1.00 0.00 C ATOM 301 OD1 ASP B 21 -1.110 6.410 -2.012 1.00 0.00 O ATOM 302 OD2 ASP B 21 -1.568 5.833 -4.061 1.00 0.00 O ATOM 0 H ASP B 21 -1.017 3.781 -0.374 1.00 0.00 H new ATOM 0 HA ASP B 21 -3.298 5.395 -0.679 1.00 0.00 H new ATOM 0 HB2 ASP B 21 -1.814 3.513 -2.510 1.00 0.00 H new ATOM 0 HB3 ASP B 21 -3.305 4.276 -3.027 1.00 0.00 H new ATOM 307 N LEU B 22 -3.780 2.147 -0.326 1.00 0.00 N ATOM 308 CA LEU B 22 -4.739 1.062 -0.143 1.00 0.00 C ATOM 309 C LEU B 22 -5.726 1.339 0.996 1.00 0.00 C ATOM 310 O LEU B 22 -6.816 0.769 0.997 1.00 0.00 O ATOM 311 CB LEU B 22 -3.941 -0.210 0.185 1.00 0.00 C ATOM 312 CG LEU B 22 -4.734 -1.522 0.151 1.00 0.00 C ATOM 313 CD1 LEU B 22 -5.130 -1.882 -1.284 1.00 0.00 C ATOM 314 CD2 LEU B 22 -3.862 -2.641 0.731 1.00 0.00 C ATOM 0 H LEU B 22 -2.832 1.887 -0.055 1.00 0.00 H new ATOM 0 HA LEU B 22 -5.324 0.956 -1.057 1.00 0.00 H new ATOM 0 HB2 LEU B 22 -3.114 -0.289 -0.520 1.00 0.00 H new ATOM 0 HB3 LEU B 22 -3.505 -0.097 1.177 1.00 0.00 H new ATOM 0 HG LEU B 22 -5.643 -1.402 0.740 1.00 0.00 H new ATOM 0 HD11 LEU B 22 -5.691 -2.816 -1.283 1.00 0.00 H new ATOM 0 HD12 LEU B 22 -5.749 -1.087 -1.701 1.00 0.00 H new ATOM 0 HD13 LEU B 22 -4.232 -1.999 -1.891 1.00 0.00 H new ATOM 0 HD21 LEU B 22 -4.415 -3.580 0.712 1.00 0.00 H new ATOM 0 HD22 LEU B 22 -2.955 -2.742 0.134 1.00 0.00 H new ATOM 0 HD23 LEU B 22 -3.594 -2.398 1.759 1.00 0.00 H new ATOM 326 N GLN B 23 -5.377 2.227 1.935 1.00 0.00 N ATOM 327 CA GLN B 23 -6.222 2.554 3.092 1.00 0.00 C ATOM 328 C GLN B 23 -7.636 2.993 2.687 1.00 0.00 C ATOM 329 O GLN B 23 -8.620 2.366 3.088 1.00 0.00 O ATOM 330 CB GLN B 23 -5.508 3.572 4.005 1.00 0.00 C ATOM 331 CG GLN B 23 -4.239 2.928 4.589 1.00 0.00 C ATOM 332 CD GLN B 23 -3.372 3.817 5.478 1.00 0.00 C ATOM 333 OE1 GLN B 23 -3.548 5.031 5.605 1.00 0.00 O ATOM 334 NE2 GLN B 23 -2.352 3.209 6.059 1.00 0.00 N ATOM 0 H GLN B 23 -4.497 2.742 1.914 1.00 0.00 H new ATOM 0 HA GLN B 23 -6.369 1.642 3.671 1.00 0.00 H new ATOM 0 HB2 GLN B 23 -5.248 4.466 3.439 1.00 0.00 H new ATOM 0 HB3 GLN B 23 -6.173 3.886 4.809 1.00 0.00 H new ATOM 0 HG2 GLN B 23 -4.535 2.053 5.167 1.00 0.00 H new ATOM 0 HG3 GLN B 23 -3.626 2.571 3.762 1.00 0.00 H new ATOM 0 HE21 GLN B 23 -2.223 2.204 5.942 1.00 0.00 H new ATOM 0 HE22 GLN B 23 -1.694 3.745 6.624 1.00 0.00 H new ATOM 343 N GLN B 24 -7.731 3.955 1.768 1.00 0.00 N ATOM 344 CA GLN B 24 -8.987 4.492 1.259 1.00 0.00 C ATOM 345 C GLN B 24 -9.873 3.392 0.672 1.00 0.00 C ATOM 346 O GLN B 24 -11.091 3.470 0.794 1.00 0.00 O ATOM 347 CB GLN B 24 -8.659 5.538 0.188 1.00 0.00 C ATOM 348 CG GLN B 24 -9.873 6.325 -0.319 1.00 0.00 C ATOM 349 CD GLN B 24 -9.446 7.330 -1.385 1.00 0.00 C ATOM 350 OE1 GLN B 24 -9.176 6.957 -2.526 1.00 0.00 O ATOM 351 NE2 GLN B 24 -9.253 8.583 -1.025 1.00 0.00 N ATOM 0 H GLN B 24 -6.911 4.392 1.347 1.00 0.00 H new ATOM 0 HA GLN B 24 -9.543 4.945 2.080 1.00 0.00 H new ATOM 0 HB2 GLN B 24 -7.930 6.239 0.593 1.00 0.00 H new ATOM 0 HB3 GLN B 24 -8.186 5.039 -0.657 1.00 0.00 H new ATOM 0 HG2 GLN B 24 -10.613 5.639 -0.732 1.00 0.00 H new ATOM 0 HG3 GLN B 24 -10.350 6.846 0.511 1.00 0.00 H new ATOM 0 HE21 GLN B 24 -9.480 8.882 -0.077 1.00 0.00 H new ATOM 0 HE22 GLN B 24 -8.877 9.254 -1.695 1.00 0.00 H new ATOM 360 N TYR B 25 -9.274 2.408 -0.006 1.00 0.00 N ATOM 361 CA TYR B 25 -9.976 1.284 -0.620 1.00 0.00 C ATOM 362 C TYR B 25 -10.869 0.633 0.419 1.00 0.00 C ATOM 363 O TYR B 25 -12.085 0.716 0.307 1.00 0.00 O ATOM 364 CB TYR B 25 -8.976 0.302 -1.251 1.00 0.00 C ATOM 365 CG TYR B 25 -9.518 -0.362 -2.498 1.00 0.00 C ATOM 366 CD1 TYR B 25 -9.442 0.330 -3.718 1.00 0.00 C ATOM 367 CD2 TYR B 25 -10.098 -1.643 -2.460 1.00 0.00 C ATOM 368 CE1 TYR B 25 -9.932 -0.242 -4.901 1.00 0.00 C ATOM 369 CE2 TYR B 25 -10.583 -2.228 -3.644 1.00 0.00 C ATOM 370 CZ TYR B 25 -10.508 -1.531 -4.870 1.00 0.00 C ATOM 371 OH TYR B 25 -10.976 -2.106 -6.008 1.00 0.00 O ATOM 0 H TYR B 25 -8.264 2.373 -0.145 1.00 0.00 H new ATOM 0 HA TYR B 25 -10.611 1.634 -1.434 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -8.057 0.834 -1.498 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -8.715 -0.464 -0.521 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -9.001 1.315 -3.745 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -10.171 -2.176 -1.524 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -9.869 0.301 -5.832 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -11.016 -3.217 -3.615 1.00 0.00 H new ATOM 0 HH TYR B 25 -11.337 -2.993 -5.802 1.00 0.00 H new ATOM 381 N LEU B 26 -10.322 0.115 1.512 1.00 0.00 N ATOM 382 CA LEU B 26 -11.119 -0.519 2.531 1.00 0.00 C ATOM 383 C LEU B 26 -12.051 0.449 3.280 1.00 0.00 C ATOM 384 O LEU B 26 -13.119 0.061 3.761 1.00 0.00 O ATOM 385 CB LEU B 26 -10.128 -1.317 3.389 1.00 0.00 C ATOM 386 CG LEU B 26 -9.768 -0.728 4.766 1.00 0.00 C ATOM 387 CD1 LEU B 26 -10.705 -1.208 5.883 1.00 0.00 C ATOM 388 CD2 LEU B 26 -8.333 -1.137 5.102 1.00 0.00 C ATOM 0 H LEU B 26 -9.321 0.127 1.707 1.00 0.00 H new ATOM 0 HA LEU B 26 -11.857 -1.202 2.110 1.00 0.00 H new ATOM 0 HB2 LEU B 26 -10.539 -2.314 3.544 1.00 0.00 H new ATOM 0 HB3 LEU B 26 -9.206 -1.437 2.820 1.00 0.00 H new ATOM 0 HG LEU B 26 -9.874 0.355 4.706 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -10.402 -0.760 6.829 1.00 0.00 H new ATOM 0 HD12 LEU B 26 -11.728 -0.912 5.652 1.00 0.00 H new ATOM 0 HD13 LEU B 26 -10.651 -2.294 5.962 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -8.057 -0.730 6.075 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -8.262 -2.224 5.130 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -7.656 -0.749 4.341 1.00 0.00 H new ATOM 400 N ASN B 27 -11.723 1.741 3.304 1.00 0.00 N ATOM 401 CA ASN B 27 -12.544 2.751 3.971 1.00 0.00 C ATOM 402 C ASN B 27 -13.715 3.220 3.101 1.00 0.00 C ATOM 403 O ASN B 27 -14.586 3.969 3.558 1.00 0.00 O ATOM 404 CB ASN B 27 -11.679 3.951 4.351 1.00 0.00 C ATOM 405 CG ASN B 27 -12.084 4.534 5.702 1.00 0.00 C ATOM 406 OD1 ASN B 27 -13.239 4.462 6.132 1.00 0.00 O ATOM 407 ND2 ASN B 27 -11.124 5.073 6.426 1.00 0.00 N ATOM 0 H ASN B 27 -10.883 2.116 2.863 1.00 0.00 H new ATOM 0 HA ASN B 27 -12.963 2.288 4.865 1.00 0.00 H new ATOM 0 HB2 ASN B 27 -10.632 3.649 4.384 1.00 0.00 H new ATOM 0 HB3 ASN B 27 -11.765 4.719 3.583 1.00 0.00 H new ATOM 0 HD21 ASN B 27 -11.330 5.438 7.356 1.00 0.00 H new ATOM 0 HD22 ASN B 27 -10.175 5.125 6.057 1.00 0.00 H new ATOM 414 N VAL B 28 -13.795 2.739 1.862 1.00 0.00 N ATOM 415 CA VAL B 28 -14.845 3.106 0.923 1.00 0.00 C ATOM 416 C VAL B 28 -15.438 1.902 0.196 1.00 0.00 C ATOM 417 O VAL B 28 -16.654 1.737 0.207 1.00 0.00 O ATOM 418 CB VAL B 28 -14.328 4.200 -0.050 1.00 0.00 C ATOM 419 CG1 VAL B 28 -15.457 4.702 -0.961 1.00 0.00 C ATOM 420 CG2 VAL B 28 -13.741 5.439 0.657 1.00 0.00 C ATOM 0 H VAL B 28 -13.122 2.075 1.480 1.00 0.00 H new ATOM 0 HA VAL B 28 -15.674 3.525 1.493 1.00 0.00 H new ATOM 0 HB VAL B 28 -13.536 3.710 -0.616 1.00 0.00 H new ATOM 0 HG11 VAL B 28 -15.069 5.468 -1.633 1.00 0.00 H new ATOM 0 HG12 VAL B 28 -15.849 3.870 -1.546 1.00 0.00 H new ATOM 0 HG13 VAL B 28 -16.255 5.125 -0.351 1.00 0.00 H new ATOM 0 HG21 VAL B 28 -13.402 6.157 -0.089 1.00 0.00 H new ATOM 0 HG22 VAL B 28 -14.507 5.899 1.281 1.00 0.00 H new ATOM 0 HG23 VAL B 28 -12.899 5.138 1.280 1.00 0.00 H new ATOM 430 N VAL B 29 -14.625 1.088 -0.466 1.00 0.00 N ATOM 431 CA VAL B 29 -15.048 -0.072 -1.230 1.00 0.00 C ATOM 432 C VAL B 29 -15.778 -1.068 -0.345 1.00 0.00 C ATOM 433 O VAL B 29 -16.998 -1.228 -0.413 1.00 0.00 O ATOM 434 CB VAL B 29 -13.851 -0.623 -2.050 1.00 0.00 C ATOM 435 CG1 VAL B 29 -14.202 -1.927 -2.779 1.00 0.00 C ATOM 436 CG2 VAL B 29 -13.421 0.419 -3.091 1.00 0.00 C ATOM 0 H VAL B 29 -13.615 1.226 -0.484 1.00 0.00 H new ATOM 0 HA VAL B 29 -15.795 0.200 -1.975 1.00 0.00 H new ATOM 0 HB VAL B 29 -13.043 -0.830 -1.348 1.00 0.00 H new ATOM 0 HG11 VAL B 29 -13.335 -2.275 -3.340 1.00 0.00 H new ATOM 0 HG12 VAL B 29 -14.491 -2.684 -2.051 1.00 0.00 H new ATOM 0 HG13 VAL B 29 -15.030 -1.749 -3.465 1.00 0.00 H new ATOM 0 HG21 VAL B 29 -12.580 0.032 -3.667 1.00 0.00 H new ATOM 0 HG22 VAL B 29 -14.254 0.629 -3.761 1.00 0.00 H new ATOM 0 HG23 VAL B 29 -13.122 1.337 -2.585 1.00 0.00 H new ATOM 446 N THR B 30 -15.057 -1.660 0.584 1.00 0.00 N ATOM 447 CA THR B 30 -15.609 -2.646 1.480 1.00 0.00 C ATOM 448 C THR B 30 -16.560 -2.022 2.494 1.00 0.00 C ATOM 449 O THR B 30 -17.580 -2.631 2.838 1.00 0.00 O ATOM 450 CB THR B 30 -14.455 -3.411 2.116 1.00 0.00 C ATOM 451 OG1 THR B 30 -13.544 -2.559 2.746 1.00 0.00 O ATOM 452 CG2 THR B 30 -13.672 -4.238 1.098 1.00 0.00 C ATOM 0 H THR B 30 -14.067 -1.468 0.737 1.00 0.00 H new ATOM 0 HA THR B 30 -16.227 -3.354 0.927 1.00 0.00 H new ATOM 0 HB THR B 30 -14.925 -4.069 2.847 1.00 0.00 H new ATOM 0 HG1 THR B 30 -13.948 -1.673 2.857 1.00 0.00 H new ATOM 0 HG21 THR B 30 -12.861 -4.763 1.603 1.00 0.00 H new ATOM 0 HG22 THR B 30 -14.337 -4.963 0.629 1.00 0.00 H new ATOM 0 HG23 THR B 30 -13.258 -3.579 0.335 1.00 0.00 H new ATOM 460 N ARG B 31 -16.355 -0.740 2.823 1.00 0.00 N ATOM 461 CA ARG B 31 -17.210 -0.036 3.776 1.00 0.00 C ATOM 462 C ARG B 31 -18.615 0.203 3.243 1.00 0.00 C ATOM 463 O ARG B 31 -19.539 0.441 4.015 1.00 0.00 O ATOM 464 CB ARG B 31 -16.545 1.277 4.233 1.00 0.00 C ATOM 465 CG ARG B 31 -16.917 1.626 5.685 1.00 0.00 C ATOM 466 CD ARG B 31 -16.502 3.049 6.071 1.00 0.00 C ATOM 467 NE ARG B 31 -17.390 4.070 5.476 1.00 0.00 N ATOM 468 CZ ARG B 31 -17.147 5.387 5.473 1.00 0.00 C ATOM 469 NH1 ARG B 31 -15.955 5.848 5.836 1.00 0.00 N ATOM 470 NH2 ARG B 31 -18.090 6.238 5.079 1.00 0.00 N ATOM 0 H ARG B 31 -15.600 -0.171 2.439 1.00 0.00 H new ATOM 0 HA ARG B 31 -17.325 -0.685 4.644 1.00 0.00 H new ATOM 0 HB2 ARG B 31 -15.462 1.186 4.146 1.00 0.00 H new ATOM 0 HB3 ARG B 31 -16.851 2.089 3.573 1.00 0.00 H new ATOM 0 HG2 ARG B 31 -17.993 1.516 5.817 1.00 0.00 H new ATOM 0 HG3 ARG B 31 -16.439 0.916 6.360 1.00 0.00 H new ATOM 0 HD2 ARG B 31 -16.514 3.147 7.156 1.00 0.00 H new ATOM 0 HD3 ARG B 31 -15.477 3.228 5.746 1.00 0.00 H new ATOM 0 HE ARG B 31 -18.251 3.748 5.035 1.00 0.00 H new ATOM 0 HH11 ARG B 31 -15.221 5.198 6.118 1.00 0.00 H new ATOM 0 HH12 ARG B 31 -15.774 6.852 5.832 1.00 0.00 H new ATOM 0 HH21 ARG B 31 -19.000 5.888 4.779 1.00 0.00 H new ATOM 0 HH22 ARG B 31 -17.904 7.241 5.077 1.00 0.00 H new ATOM 484 N HIS B 32 -18.805 0.059 1.944 1.00 0.00 N ATOM 485 CA HIS B 32 -20.064 0.227 1.245 1.00 0.00 C ATOM 486 C HIS B 32 -20.691 -1.141 0.944 1.00 0.00 C ATOM 487 O HIS B 32 -21.687 -1.201 0.219 1.00 0.00 O ATOM 488 CB HIS B 32 -19.794 1.044 -0.020 1.00 0.00 C ATOM 489 CG HIS B 32 -19.689 2.537 0.199 1.00 0.00 C ATOM 490 ND1 HIS B 32 -20.110 3.493 -0.692 1.00 0.00 N ATOM 491 CD2 HIS B 32 -19.164 3.196 1.281 1.00 0.00 C ATOM 492 CE1 HIS B 32 -19.850 4.695 -0.161 1.00 0.00 C ATOM 493 NE2 HIS B 32 -19.262 4.573 1.046 1.00 0.00 N ATOM 0 H HIS B 32 -18.042 -0.192 1.315 1.00 0.00 H new ATOM 0 HA HIS B 32 -20.787 0.764 1.859 1.00 0.00 H new ATOM 0 HB2 HIS B 32 -18.867 0.691 -0.472 1.00 0.00 H new ATOM 0 HB3 HIS B 32 -20.592 0.851 -0.737 1.00 0.00 H new ATOM 0 HD2 HIS B 32 -18.747 2.733 2.163 1.00 0.00 H new ATOM 0 HE1 HIS B 32 -20.081 5.637 -0.637 1.00 0.00 H new ATOM 0 HE2 HIS B 32 -18.953 5.327 1.660 1.00 0.00 H new ATOM 501 N ARG B 33 -20.190 -2.213 1.579 1.00 0.00 N ATOM 502 CA ARG B 33 -20.616 -3.606 1.454 1.00 0.00 C ATOM 503 C ARG B 33 -20.203 -4.081 0.064 1.00 0.00 C ATOM 504 O ARG B 33 -20.961 -3.954 -0.898 1.00 0.00 O ATOM 505 CB ARG B 33 -22.110 -3.801 1.791 1.00 0.00 C ATOM 506 CG ARG B 33 -22.536 -3.079 3.086 1.00 0.00 C ATOM 507 CD ARG B 33 -23.985 -3.398 3.464 1.00 0.00 C ATOM 508 NE ARG B 33 -24.062 -4.713 4.115 1.00 0.00 N ATOM 509 CZ ARG B 33 -24.123 -4.935 5.432 1.00 0.00 C ATOM 510 NH1 ARG B 33 -24.354 -3.947 6.285 1.00 0.00 N ATOM 511 NH2 ARG B 33 -23.910 -6.151 5.914 1.00 0.00 N ATOM 0 H ARG B 33 -19.420 -2.115 2.241 1.00 0.00 H new ATOM 0 HA ARG B 33 -20.121 -4.234 2.195 1.00 0.00 H new ATOM 0 HB2 ARG B 33 -22.715 -3.434 0.962 1.00 0.00 H new ATOM 0 HB3 ARG B 33 -22.318 -4.866 1.890 1.00 0.00 H new ATOM 0 HG2 ARG B 33 -21.875 -3.373 3.901 1.00 0.00 H new ATOM 0 HG3 ARG B 33 -22.423 -2.003 2.956 1.00 0.00 H new ATOM 0 HD2 ARG B 33 -24.371 -2.630 4.133 1.00 0.00 H new ATOM 0 HD3 ARG B 33 -24.612 -3.388 2.572 1.00 0.00 H new ATOM 0 HE ARG B 33 -24.070 -5.531 3.506 1.00 0.00 H new ATOM 0 HH11 ARG B 33 -24.489 -2.997 5.940 1.00 0.00 H new ATOM 0 HH12 ARG B 33 -24.397 -4.137 7.286 1.00 0.00 H new ATOM 0 HH21 ARG B 33 -23.699 -6.921 5.280 1.00 0.00 H new ATOM 0 HH22 ARG B 33 -23.957 -6.317 6.919 1.00 0.00 H new ATOM 525 N TYR B 34 -18.941 -4.501 -0.056 1.00 0.00 N ATOM 526 CA TYR B 34 -18.358 -4.959 -1.311 1.00 0.00 C ATOM 527 C TYR B 34 -19.214 -6.016 -2.001 1.00 0.00 C ATOM 528 O TYR B 34 -20.004 -6.723 -1.382 1.00 0.00 O ATOM 529 CB TYR B 34 -16.920 -5.468 -1.117 1.00 0.00 C ATOM 530 CG TYR B 34 -16.764 -6.658 -0.183 1.00 0.00 C ATOM 531 CD1 TYR B 34 -16.697 -6.463 1.210 1.00 0.00 C ATOM 532 CD2 TYR B 34 -16.678 -7.965 -0.705 1.00 0.00 C ATOM 533 CE1 TYR B 34 -16.555 -7.562 2.072 1.00 0.00 C ATOM 534 CE2 TYR B 34 -16.519 -9.069 0.155 1.00 0.00 C ATOM 535 CZ TYR B 34 -16.462 -8.875 1.554 1.00 0.00 C ATOM 536 OH TYR B 34 -16.235 -9.925 2.392 1.00 0.00 O ATOM 0 H TYR B 34 -18.290 -4.531 0.729 1.00 0.00 H new ATOM 0 HA TYR B 34 -18.326 -4.089 -1.967 1.00 0.00 H new ATOM 0 HB2 TYR B 34 -16.515 -5.739 -2.092 1.00 0.00 H new ATOM 0 HB3 TYR B 34 -16.312 -4.648 -0.736 1.00 0.00 H new ATOM 0 HD1 TYR B 34 -16.755 -5.464 1.617 1.00 0.00 H new ATOM 0 HD2 TYR B 34 -16.734 -8.121 -1.772 1.00 0.00 H new ATOM 0 HE1 TYR B 34 -16.516 -7.404 3.140 1.00 0.00 H new ATOM 0 HE2 TYR B 34 -16.441 -10.065 -0.255 1.00 0.00 H new ATOM 0 HH TYR B 34 -16.201 -10.756 1.873 1.00 0.00 H new