USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 369 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 Set 1.1: P 19 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: P 23 ASN : amide:sc= -0.189 K(o=-0.19,f=-2.4!) USER MOD Single : P 9 THR OG1 : rot 180:sc= 0.325 USER MOD Single : P 10 SER OG : rot 180:sc= 0 USER MOD Single : P 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : P 12 GLN : amide:sc= 0.931 K(o=0.93,f=-0.46) USER MOD Single : P 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : P 21 GLN : amide:sc= 0.933 K(o=0.93,f=0) USER MOD Single : P 25 TYR OH : rot 180:sc= 0 USER MOD Single : P 28 MET CE :methyl 171:sc= 0 (180deg=-0.0192) USER MOD Single : P 29 SER OG : rot 180:sc= 0 USER MOD Single : P 30 THR OG1 : rot 180:sc= 0 USER MOD Single : P 38 THR OG1 : rot -80:sc= 1.31 USER MOD Single : P 39 ASN : amide:sc= 0 K(o=0,f=-0.94) USER MOD Single : P 41 THR OG1 : rot 160:sc= 0.409 USER MOD Single : P 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : P 51 ASN : amide:sc= 0.613 K(o=0.61,f=-5.9!) USER MOD ----------------------------------------------------------------- ATOM 178 N THR P 9 -1.766 -10.524 2.628 1.00 0.00 N ATOM 179 CA THR P 9 -1.971 -11.486 1.528 1.00 0.00 C ATOM 180 C THR P 9 -0.862 -11.394 0.476 1.00 0.00 C ATOM 181 O THR P 9 -0.161 -10.382 0.367 1.00 0.00 O ATOM 182 CB THR P 9 -3.345 -11.334 0.850 1.00 0.00 C ATOM 183 OG1 THR P 9 -3.392 -10.168 0.057 1.00 0.00 O ATOM 184 CG2 THR P 9 -4.510 -11.288 1.839 1.00 0.00 C ATOM 0 HA THR P 9 -1.935 -12.472 1.992 1.00 0.00 H new ATOM 0 HB THR P 9 -3.459 -12.225 0.233 1.00 0.00 H new ATOM 0 HG1 THR P 9 -4.274 -10.094 -0.364 1.00 0.00 H new ATOM 0 HG21 THR P 9 -5.447 -11.180 1.293 1.00 0.00 H new ATOM 0 HG22 THR P 9 -4.532 -12.211 2.418 1.00 0.00 H new ATOM 0 HG23 THR P 9 -4.383 -10.440 2.512 1.00 0.00 H new ATOM 192 N SER P 10 -0.727 -12.430 -0.358 1.00 0.00 N ATOM 193 CA SER P 10 0.170 -12.417 -1.524 1.00 0.00 C ATOM 194 C SER P 10 -0.155 -11.278 -2.500 1.00 0.00 C ATOM 195 O SER P 10 0.759 -10.650 -3.033 1.00 0.00 O ATOM 196 CB SER P 10 0.095 -13.762 -2.256 1.00 0.00 C ATOM 197 OG SER P 10 -1.254 -14.099 -2.553 1.00 0.00 O ATOM 0 H SER P 10 -1.238 -13.306 -0.245 1.00 0.00 H new ATOM 0 HA SER P 10 1.181 -12.250 -1.151 1.00 0.00 H new ATOM 0 HB2 SER P 10 0.674 -13.712 -3.178 1.00 0.00 H new ATOM 0 HB3 SER P 10 0.543 -14.542 -1.640 1.00 0.00 H new ATOM 0 HG SER P 10 -1.281 -14.959 -3.021 1.00 0.00 H new ATOM 203 N GLN P 11 -1.439 -10.952 -2.687 1.00 0.00 N ATOM 204 CA GLN P 11 -1.887 -9.866 -3.566 1.00 0.00 C ATOM 205 C GLN P 11 -1.566 -8.477 -2.992 1.00 0.00 C ATOM 206 O GLN P 11 -1.129 -7.600 -3.738 1.00 0.00 O ATOM 207 CB GLN P 11 -3.388 -10.015 -3.861 1.00 0.00 C ATOM 208 CG GLN P 11 -3.690 -11.287 -4.672 1.00 0.00 C ATOM 209 CD GLN P 11 -5.160 -11.386 -5.065 1.00 0.00 C ATOM 210 OE1 GLN P 11 -5.942 -12.129 -4.483 1.00 0.00 O ATOM 211 NE2 GLN P 11 -5.603 -10.652 -6.064 1.00 0.00 N ATOM 0 H GLN P 11 -2.206 -11.441 -2.226 1.00 0.00 H new ATOM 0 HA GLN P 11 -1.333 -9.946 -4.501 1.00 0.00 H new ATOM 0 HB2 GLN P 11 -3.941 -10.043 -2.922 1.00 0.00 H new ATOM 0 HB3 GLN P 11 -3.738 -9.142 -4.411 1.00 0.00 H new ATOM 0 HG2 GLN P 11 -3.074 -11.297 -5.571 1.00 0.00 H new ATOM 0 HG3 GLN P 11 -3.413 -12.163 -4.086 1.00 0.00 H new ATOM 0 HE21 GLN P 11 -4.966 -10.028 -6.560 1.00 0.00 H new ATOM 0 HE22 GLN P 11 -6.583 -10.707 -6.342 1.00 0.00 H new ATOM 220 N GLN P 12 -1.701 -8.278 -1.675 1.00 0.00 N ATOM 221 CA GLN P 12 -1.295 -7.036 -1.002 1.00 0.00 C ATOM 222 C GLN P 12 0.222 -6.816 -1.101 1.00 0.00 C ATOM 223 O GLN P 12 0.664 -5.728 -1.471 1.00 0.00 O ATOM 224 CB GLN P 12 -1.727 -7.085 0.472 1.00 0.00 C ATOM 225 CG GLN P 12 -3.245 -6.917 0.659 1.00 0.00 C ATOM 226 CD GLN P 12 -3.700 -7.200 2.091 1.00 0.00 C ATOM 227 OE1 GLN P 12 -3.093 -7.959 2.833 1.00 0.00 O ATOM 228 NE2 GLN P 12 -4.784 -6.614 2.544 1.00 0.00 N ATOM 0 H GLN P 12 -2.096 -8.975 -1.044 1.00 0.00 H new ATOM 0 HA GLN P 12 -1.785 -6.200 -1.500 1.00 0.00 H new ATOM 0 HB2 GLN P 12 -1.416 -8.036 0.905 1.00 0.00 H new ATOM 0 HB3 GLN P 12 -1.209 -6.300 1.023 1.00 0.00 H new ATOM 0 HG2 GLN P 12 -3.530 -5.901 0.386 1.00 0.00 H new ATOM 0 HG3 GLN P 12 -3.767 -7.588 -0.023 1.00 0.00 H new ATOM 0 HE21 GLN P 12 -5.308 -5.977 1.944 1.00 0.00 H new ATOM 0 HE22 GLN P 12 -5.102 -6.796 3.496 1.00 0.00 H new ATOM 237 N LEU P 13 1.024 -7.856 -0.842 1.00 0.00 N ATOM 238 CA LEU P 13 2.488 -7.799 -0.956 1.00 0.00 C ATOM 239 C LEU P 13 2.947 -7.567 -2.405 1.00 0.00 C ATOM 240 O LEU P 13 3.859 -6.774 -2.639 1.00 0.00 O ATOM 241 CB LEU P 13 3.090 -9.096 -0.382 1.00 0.00 C ATOM 242 CG LEU P 13 2.918 -9.247 1.143 1.00 0.00 C ATOM 243 CD1 LEU P 13 3.314 -10.658 1.577 1.00 0.00 C ATOM 244 CD2 LEU P 13 3.776 -8.248 1.923 1.00 0.00 C ATOM 0 H LEU P 13 0.674 -8.767 -0.545 1.00 0.00 H new ATOM 0 HA LEU P 13 2.847 -6.946 -0.380 1.00 0.00 H new ATOM 0 HB2 LEU P 13 2.625 -9.949 -0.876 1.00 0.00 H new ATOM 0 HB3 LEU P 13 4.153 -9.128 -0.622 1.00 0.00 H new ATOM 0 HG LEU P 13 1.868 -9.053 1.363 1.00 0.00 H new ATOM 0 HD11 LEU P 13 3.189 -10.755 2.655 1.00 0.00 H new ATOM 0 HD12 LEU P 13 2.680 -11.386 1.071 1.00 0.00 H new ATOM 0 HD13 LEU P 13 4.356 -10.840 1.314 1.00 0.00 H new ATOM 0 HD21 LEU P 13 3.621 -8.393 2.992 1.00 0.00 H new ATOM 0 HD22 LEU P 13 4.827 -8.407 1.684 1.00 0.00 H new ATOM 0 HD23 LEU P 13 3.491 -7.232 1.649 1.00 0.00 H new ATOM 256 N GLN P 14 2.285 -8.195 -3.382 1.00 0.00 N ATOM 257 CA GLN P 14 2.552 -7.991 -4.809 1.00 0.00 C ATOM 258 C GLN P 14 2.213 -6.560 -5.258 1.00 0.00 C ATOM 259 O GLN P 14 3.000 -5.952 -5.979 1.00 0.00 O ATOM 260 CB GLN P 14 1.783 -9.051 -5.614 1.00 0.00 C ATOM 261 CG GLN P 14 2.055 -8.986 -7.124 1.00 0.00 C ATOM 262 CD GLN P 14 1.408 -10.162 -7.854 1.00 0.00 C ATOM 263 OE1 GLN P 14 2.059 -11.119 -8.254 1.00 0.00 O ATOM 264 NE2 GLN P 14 0.103 -10.153 -8.044 1.00 0.00 N ATOM 0 H GLN P 14 1.540 -8.867 -3.202 1.00 0.00 H new ATOM 0 HA GLN P 14 3.619 -8.111 -4.995 1.00 0.00 H new ATOM 0 HB2 GLN P 14 2.052 -10.041 -5.246 1.00 0.00 H new ATOM 0 HB3 GLN P 14 0.715 -8.925 -5.439 1.00 0.00 H new ATOM 0 HG2 GLN P 14 1.669 -8.049 -7.525 1.00 0.00 H new ATOM 0 HG3 GLN P 14 3.130 -8.991 -7.303 1.00 0.00 H new ATOM 0 HE21 GLN P 14 -0.455 -9.364 -7.717 1.00 0.00 H new ATOM 0 HE22 GLN P 14 -0.349 -10.935 -8.518 1.00 0.00 H new ATOM 273 N GLU P 15 1.094 -5.982 -4.808 1.00 0.00 N ATOM 274 CA GLU P 15 0.736 -4.591 -5.123 1.00 0.00 C ATOM 275 C GLU P 15 1.658 -3.564 -4.449 1.00 0.00 C ATOM 276 O GLU P 15 1.986 -2.553 -5.073 1.00 0.00 O ATOM 277 CB GLU P 15 -0.737 -4.319 -4.770 1.00 0.00 C ATOM 278 CG GLU P 15 -1.701 -4.793 -5.870 1.00 0.00 C ATOM 279 CD GLU P 15 -1.479 -4.028 -7.190 1.00 0.00 C ATOM 280 OE1 GLU P 15 -1.703 -2.796 -7.243 1.00 0.00 O ATOM 281 OE2 GLU P 15 -1.029 -4.631 -8.192 1.00 0.00 O ATOM 0 H GLU P 15 0.413 -6.460 -4.218 1.00 0.00 H new ATOM 0 HA GLU P 15 0.874 -4.469 -6.197 1.00 0.00 H new ATOM 0 HB2 GLU P 15 -0.982 -4.822 -3.834 1.00 0.00 H new ATOM 0 HB3 GLU P 15 -0.877 -3.251 -4.604 1.00 0.00 H new ATOM 0 HG2 GLU P 15 -1.562 -5.861 -6.040 1.00 0.00 H new ATOM 0 HG3 GLU P 15 -2.730 -4.654 -5.537 1.00 0.00 H new ATOM 288 N LEU P 16 2.139 -3.829 -3.228 1.00 0.00 N ATOM 289 CA LEU P 16 3.153 -3.000 -2.564 1.00 0.00 C ATOM 290 C LEU P 16 4.502 -3.052 -3.305 1.00 0.00 C ATOM 291 O LEU P 16 5.091 -2.010 -3.590 1.00 0.00 O ATOM 292 CB LEU P 16 3.296 -3.438 -1.094 1.00 0.00 C ATOM 293 CG LEU P 16 2.117 -3.016 -0.196 1.00 0.00 C ATOM 294 CD1 LEU P 16 2.186 -3.753 1.139 1.00 0.00 C ATOM 295 CD2 LEU P 16 2.132 -1.514 0.098 1.00 0.00 C ATOM 0 H LEU P 16 1.835 -4.627 -2.671 1.00 0.00 H new ATOM 0 HA LEU P 16 2.825 -1.961 -2.589 1.00 0.00 H new ATOM 0 HB2 LEU P 16 3.397 -4.523 -1.057 1.00 0.00 H new ATOM 0 HB3 LEU P 16 4.217 -3.018 -0.689 1.00 0.00 H new ATOM 0 HG LEU P 16 1.203 -3.266 -0.735 1.00 0.00 H new ATOM 0 HD11 LEU P 16 1.349 -3.448 1.767 1.00 0.00 H new ATOM 0 HD12 LEU P 16 2.136 -4.828 0.964 1.00 0.00 H new ATOM 0 HD13 LEU P 16 3.123 -3.510 1.641 1.00 0.00 H new ATOM 0 HD21 LEU P 16 1.284 -1.259 0.734 1.00 0.00 H new ATOM 0 HD22 LEU P 16 3.059 -1.252 0.608 1.00 0.00 H new ATOM 0 HD23 LEU P 16 2.063 -0.959 -0.838 1.00 0.00 H new ATOM 307 N GLU P 17 4.960 -4.245 -3.696 1.00 0.00 N ATOM 308 CA GLU P 17 6.188 -4.430 -4.482 1.00 0.00 C ATOM 309 C GLU P 17 6.080 -3.856 -5.906 1.00 0.00 C ATOM 310 O GLU P 17 7.075 -3.394 -6.467 1.00 0.00 O ATOM 311 CB GLU P 17 6.543 -5.928 -4.489 1.00 0.00 C ATOM 312 CG GLU P 17 7.917 -6.217 -5.106 1.00 0.00 C ATOM 313 CD GLU P 17 8.288 -7.704 -4.956 1.00 0.00 C ATOM 314 OE1 GLU P 17 7.894 -8.523 -5.823 1.00 0.00 O ATOM 315 OE2 GLU P 17 8.990 -8.066 -3.980 1.00 0.00 O ATOM 0 H GLU P 17 4.485 -5.120 -3.474 1.00 0.00 H new ATOM 0 HA GLU P 17 6.993 -3.865 -4.011 1.00 0.00 H new ATOM 0 HB2 GLU P 17 6.524 -6.305 -3.466 1.00 0.00 H new ATOM 0 HB3 GLU P 17 5.780 -6.474 -5.044 1.00 0.00 H new ATOM 0 HG2 GLU P 17 7.910 -5.945 -6.161 1.00 0.00 H new ATOM 0 HG3 GLU P 17 8.674 -5.599 -4.623 1.00 0.00 H new ATOM 322 N ALA P 18 4.880 -3.829 -6.491 1.00 0.00 N ATOM 323 CA ALA P 18 4.617 -3.214 -7.787 1.00 0.00 C ATOM 324 C ALA P 18 4.557 -1.681 -7.704 1.00 0.00 C ATOM 325 O ALA P 18 5.265 -1.015 -8.456 1.00 0.00 O ATOM 326 CB ALA P 18 3.341 -3.813 -8.384 1.00 0.00 C ATOM 0 H ALA P 18 4.050 -4.243 -6.066 1.00 0.00 H new ATOM 0 HA ALA P 18 5.451 -3.437 -8.453 1.00 0.00 H new ATOM 0 HB1 ALA P 18 3.143 -3.355 -9.353 1.00 0.00 H new ATOM 0 HB2 ALA P 18 3.468 -4.888 -8.511 1.00 0.00 H new ATOM 0 HB3 ALA P 18 2.502 -3.623 -7.714 1.00 0.00 H new ATOM 332 N THR P 19 3.784 -1.088 -6.782 1.00 0.00 N ATOM 333 CA THR P 19 3.648 0.383 -6.699 1.00 0.00 C ATOM 334 C THR P 19 4.977 1.077 -6.372 1.00 0.00 C ATOM 335 O THR P 19 5.295 2.111 -6.960 1.00 0.00 O ATOM 336 CB THR P 19 2.508 0.810 -5.762 1.00 0.00 C ATOM 337 OG1 THR P 19 2.196 2.161 -6.014 1.00 0.00 O ATOM 338 CG2 THR P 19 2.816 0.697 -4.273 1.00 0.00 C ATOM 0 H THR P 19 3.243 -1.598 -6.083 1.00 0.00 H new ATOM 0 HA THR P 19 3.368 0.726 -7.695 1.00 0.00 H new ATOM 0 HB THR P 19 1.689 0.123 -5.975 1.00 0.00 H new ATOM 0 HG1 THR P 19 1.468 2.444 -5.422 1.00 0.00 H new ATOM 0 HG21 THR P 19 1.950 1.021 -3.697 1.00 0.00 H new ATOM 0 HG22 THR P 19 3.048 -0.339 -4.027 1.00 0.00 H new ATOM 0 HG23 THR P 19 3.671 1.328 -4.029 1.00 0.00 H new ATOM 346 N PHE P 20 5.821 0.428 -5.560 1.00 0.00 N ATOM 347 CA PHE P 20 7.218 0.805 -5.297 1.00 0.00 C ATOM 348 C PHE P 20 8.032 1.037 -6.588 1.00 0.00 C ATOM 349 O PHE P 20 8.877 1.931 -6.637 1.00 0.00 O ATOM 350 CB PHE P 20 7.822 -0.339 -4.468 1.00 0.00 C ATOM 351 CG PHE P 20 9.243 -0.158 -3.973 1.00 0.00 C ATOM 352 CD1 PHE P 20 9.496 0.666 -2.860 1.00 0.00 C ATOM 353 CD2 PHE P 20 10.298 -0.886 -4.558 1.00 0.00 C ATOM 354 CE1 PHE P 20 10.792 0.742 -2.321 1.00 0.00 C ATOM 355 CE2 PHE P 20 11.596 -0.796 -4.028 1.00 0.00 C ATOM 356 CZ PHE P 20 11.843 0.012 -2.904 1.00 0.00 C ATOM 0 H PHE P 20 5.539 -0.408 -5.047 1.00 0.00 H new ATOM 0 HA PHE P 20 7.251 1.756 -4.765 1.00 0.00 H new ATOM 0 HB2 PHE P 20 7.181 -0.504 -3.602 1.00 0.00 H new ATOM 0 HB3 PHE P 20 7.786 -1.248 -5.069 1.00 0.00 H new ATOM 0 HD1 PHE P 20 8.694 1.240 -2.420 1.00 0.00 H new ATOM 0 HD2 PHE P 20 10.108 -1.514 -5.416 1.00 0.00 H new ATOM 0 HE1 PHE P 20 10.981 1.362 -1.457 1.00 0.00 H new ATOM 0 HE2 PHE P 20 12.405 -1.348 -4.484 1.00 0.00 H new ATOM 0 HZ PHE P 20 12.838 0.072 -2.489 1.00 0.00 H new ATOM 366 N GLN P 21 7.737 0.270 -7.648 1.00 0.00 N ATOM 367 CA GLN P 21 8.392 0.317 -8.962 1.00 0.00 C ATOM 368 C GLN P 21 7.627 1.161 -10.002 1.00 0.00 C ATOM 369 O GLN P 21 8.261 1.779 -10.859 1.00 0.00 O ATOM 370 CB GLN P 21 8.585 -1.122 -9.476 1.00 0.00 C ATOM 371 CG GLN P 21 9.434 -1.992 -8.536 1.00 0.00 C ATOM 372 CD GLN P 21 9.572 -3.417 -9.065 1.00 0.00 C ATOM 373 OE1 GLN P 21 10.385 -3.719 -9.929 1.00 0.00 O ATOM 374 NE2 GLN P 21 8.771 -4.342 -8.579 1.00 0.00 N ATOM 0 H GLN P 21 7.000 -0.434 -7.610 1.00 0.00 H new ATOM 0 HA GLN P 21 9.354 0.811 -8.828 1.00 0.00 H new ATOM 0 HB2 GLN P 21 7.608 -1.588 -9.608 1.00 0.00 H new ATOM 0 HB3 GLN P 21 9.058 -1.090 -10.457 1.00 0.00 H new ATOM 0 HG2 GLN P 21 10.423 -1.548 -8.422 1.00 0.00 H new ATOM 0 HG3 GLN P 21 8.978 -2.013 -7.546 1.00 0.00 H new ATOM 0 HE21 GLN P 21 8.090 -4.100 -7.859 1.00 0.00 H new ATOM 0 HE22 GLN P 21 8.831 -5.301 -8.923 1.00 0.00 H new ATOM 383 N ARG P 22 6.286 1.231 -9.928 1.00 0.00 N ATOM 384 CA ARG P 22 5.428 2.021 -10.843 1.00 0.00 C ATOM 385 C ARG P 22 5.704 3.527 -10.755 1.00 0.00 C ATOM 386 O ARG P 22 5.737 4.201 -11.785 1.00 0.00 O ATOM 387 CB ARG P 22 3.934 1.775 -10.542 1.00 0.00 C ATOM 388 CG ARG P 22 3.414 0.381 -10.934 1.00 0.00 C ATOM 389 CD ARG P 22 1.977 0.186 -10.422 1.00 0.00 C ATOM 390 NE ARG P 22 1.508 -1.206 -10.599 1.00 0.00 N ATOM 391 CZ ARG P 22 0.654 -1.863 -9.827 1.00 0.00 C ATOM 392 NH1 ARG P 22 0.074 -1.320 -8.797 1.00 0.00 N ATOM 393 NH2 ARG P 22 0.363 -3.106 -10.069 1.00 0.00 N ATOM 0 H ARG P 22 5.753 0.731 -9.217 1.00 0.00 H new ATOM 0 HA ARG P 22 5.670 1.685 -11.851 1.00 0.00 H new ATOM 0 HB2 ARG P 22 3.764 1.923 -9.476 1.00 0.00 H new ATOM 0 HB3 ARG P 22 3.344 2.527 -11.066 1.00 0.00 H new ATOM 0 HG2 ARG P 22 3.440 0.267 -12.018 1.00 0.00 H new ATOM 0 HG3 ARG P 22 4.064 -0.388 -10.517 1.00 0.00 H new ATOM 0 HD2 ARG P 22 1.929 0.453 -9.366 1.00 0.00 H new ATOM 0 HD3 ARG P 22 1.308 0.864 -10.953 1.00 0.00 H new ATOM 0 HE ARG P 22 1.882 -1.714 -11.401 1.00 0.00 H new ATOM 0 HH11 ARG P 22 0.270 -0.349 -8.555 1.00 0.00 H new ATOM 0 HH12 ARG P 22 -0.577 -1.865 -8.232 1.00 0.00 H new ATOM 0 HH21 ARG P 22 0.793 -3.586 -10.860 1.00 0.00 H new ATOM 0 HH22 ARG P 22 -0.296 -3.602 -9.468 1.00 0.00 H new ATOM 407 N ASN P 23 5.899 4.045 -9.538 1.00 0.00 N ATOM 408 CA ASN P 23 6.078 5.479 -9.257 1.00 0.00 C ATOM 409 C ASN P 23 7.455 5.857 -8.666 1.00 0.00 C ATOM 410 O ASN P 23 7.718 7.047 -8.479 1.00 0.00 O ATOM 411 CB ASN P 23 4.896 5.965 -8.393 1.00 0.00 C ATOM 412 CG ASN P 23 4.804 5.275 -7.041 1.00 0.00 C ATOM 413 OD1 ASN P 23 5.782 5.099 -6.329 1.00 0.00 O ATOM 414 ND2 ASN P 23 3.623 4.850 -6.658 1.00 0.00 N ATOM 0 H ASN P 23 5.938 3.467 -8.698 1.00 0.00 H new ATOM 0 HA ASN P 23 6.074 6.005 -10.212 1.00 0.00 H new ATOM 0 HB2 ASN P 23 4.989 7.040 -8.237 1.00 0.00 H new ATOM 0 HB3 ASN P 23 3.967 5.801 -8.939 1.00 0.00 H new ATOM 0 HD21 ASN P 23 3.519 4.371 -5.764 1.00 0.00 H new ATOM 0 HD22 ASN P 23 2.809 4.999 -7.255 1.00 0.00 H new ATOM 421 N ARG P 24 8.329 4.869 -8.402 1.00 0.00 N ATOM 422 CA ARG P 24 9.648 5.005 -7.749 1.00 0.00 C ATOM 423 C ARG P 24 9.551 5.743 -6.409 1.00 0.00 C ATOM 424 O ARG P 24 9.825 6.941 -6.321 1.00 0.00 O ATOM 425 CB ARG P 24 10.698 5.605 -8.710 1.00 0.00 C ATOM 426 CG ARG P 24 10.811 4.896 -10.070 1.00 0.00 C ATOM 427 CD ARG P 24 11.183 3.407 -9.975 1.00 0.00 C ATOM 428 NE ARG P 24 10.943 2.718 -11.256 1.00 0.00 N ATOM 429 CZ ARG P 24 11.770 2.567 -12.274 1.00 0.00 C ATOM 430 NH1 ARG P 24 12.988 3.033 -12.261 1.00 0.00 N ATOM 431 NH2 ARG P 24 11.377 1.934 -13.341 1.00 0.00 N ATOM 0 H ARG P 24 8.125 3.901 -8.651 1.00 0.00 H new ATOM 0 HA ARG P 24 10.003 4.004 -7.505 1.00 0.00 H new ATOM 0 HB2 ARG P 24 10.454 6.653 -8.882 1.00 0.00 H new ATOM 0 HB3 ARG P 24 11.672 5.580 -8.222 1.00 0.00 H new ATOM 0 HG2 ARG P 24 9.861 4.989 -10.596 1.00 0.00 H new ATOM 0 HG3 ARG P 24 11.560 5.409 -10.673 1.00 0.00 H new ATOM 0 HD2 ARG P 24 12.232 3.308 -9.696 1.00 0.00 H new ATOM 0 HD3 ARG P 24 10.598 2.932 -9.188 1.00 0.00 H new ATOM 0 HE ARG P 24 10.018 2.304 -11.371 1.00 0.00 H new ATOM 0 HH11 ARG P 24 13.333 3.536 -11.443 1.00 0.00 H new ATOM 0 HH12 ARG P 24 13.596 2.895 -13.069 1.00 0.00 H new ATOM 0 HH21 ARG P 24 10.431 1.555 -13.390 1.00 0.00 H new ATOM 0 HH22 ARG P 24 12.015 1.817 -14.128 1.00 0.00 H new ATOM 445 N TYR P 25 9.201 4.977 -5.372 1.00 0.00 N ATOM 446 CA TYR P 25 8.959 5.411 -3.987 1.00 0.00 C ATOM 447 C TYR P 25 7.743 6.369 -3.853 1.00 0.00 C ATOM 448 O TYR P 25 7.851 7.553 -4.191 1.00 0.00 O ATOM 449 CB TYR P 25 10.245 5.982 -3.356 1.00 0.00 C ATOM 450 CG TYR P 25 11.489 5.129 -3.550 1.00 0.00 C ATOM 451 CD1 TYR P 25 11.770 4.082 -2.652 1.00 0.00 C ATOM 452 CD2 TYR P 25 12.358 5.374 -4.636 1.00 0.00 C ATOM 453 CE1 TYR P 25 12.921 3.290 -2.835 1.00 0.00 C ATOM 454 CE2 TYR P 25 13.502 4.576 -4.824 1.00 0.00 C ATOM 455 CZ TYR P 25 13.785 3.525 -3.925 1.00 0.00 C ATOM 456 OH TYR P 25 14.873 2.730 -4.109 1.00 0.00 O ATOM 0 H TYR P 25 9.070 3.971 -5.481 1.00 0.00 H new ATOM 0 HA TYR P 25 8.683 4.525 -3.416 1.00 0.00 H new ATOM 0 HB2 TYR P 25 10.431 6.970 -3.777 1.00 0.00 H new ATOM 0 HB3 TYR P 25 10.078 6.117 -2.287 1.00 0.00 H new ATOM 0 HD1 TYR P 25 11.105 3.886 -1.824 1.00 0.00 H new ATOM 0 HD2 TYR P 25 12.144 6.177 -5.325 1.00 0.00 H new ATOM 0 HE1 TYR P 25 13.143 2.497 -2.136 1.00 0.00 H new ATOM 0 HE2 TYR P 25 14.163 4.768 -5.656 1.00 0.00 H new ATOM 0 HH TYR P 25 15.363 3.025 -4.905 1.00 0.00 H new ATOM 466 N PRO P 26 6.578 5.899 -3.354 1.00 0.00 N ATOM 467 CA PRO P 26 5.340 6.687 -3.345 1.00 0.00 C ATOM 468 C PRO P 26 5.375 7.877 -2.376 1.00 0.00 C ATOM 469 O PRO P 26 6.012 7.826 -1.321 1.00 0.00 O ATOM 470 CB PRO P 26 4.216 5.700 -3.006 1.00 0.00 C ATOM 471 CG PRO P 26 4.928 4.576 -2.260 1.00 0.00 C ATOM 472 CD PRO P 26 6.309 4.539 -2.903 1.00 0.00 C ATOM 0 HA PRO P 26 5.186 7.153 -4.318 1.00 0.00 H new ATOM 0 HB2 PRO P 26 3.448 6.166 -2.388 1.00 0.00 H new ATOM 0 HB3 PRO P 26 3.722 5.332 -3.906 1.00 0.00 H new ATOM 0 HG2 PRO P 26 4.989 4.780 -1.191 1.00 0.00 H new ATOM 0 HG3 PRO P 26 4.407 3.626 -2.374 1.00 0.00 H new ATOM 0 HD2 PRO P 26 7.063 4.208 -2.189 1.00 0.00 H new ATOM 0 HD3 PRO P 26 6.332 3.839 -3.738 1.00 0.00 H new ATOM 480 N ASP P 27 4.631 8.934 -2.712 1.00 0.00 N ATOM 481 CA ASP P 27 4.376 10.093 -1.842 1.00 0.00 C ATOM 482 C ASP P 27 3.447 9.727 -0.666 1.00 0.00 C ATOM 483 O ASP P 27 2.666 8.781 -0.759 1.00 0.00 O ATOM 484 CB ASP P 27 3.782 11.221 -2.701 1.00 0.00 C ATOM 485 CG ASP P 27 3.471 12.482 -1.880 1.00 0.00 C ATOM 486 OD1 ASP P 27 4.387 13.314 -1.681 1.00 0.00 O ATOM 487 OD2 ASP P 27 2.318 12.617 -1.407 1.00 0.00 O ATOM 0 H ASP P 27 4.175 9.013 -3.621 1.00 0.00 H new ATOM 0 HA ASP P 27 5.313 10.428 -1.396 1.00 0.00 H new ATOM 0 HB2 ASP P 27 4.481 11.473 -3.498 1.00 0.00 H new ATOM 0 HB3 ASP P 27 2.868 10.867 -3.179 1.00 0.00 H new ATOM 492 N MET P 28 3.495 10.474 0.440 1.00 0.00 N ATOM 493 CA MET P 28 2.696 10.214 1.647 1.00 0.00 C ATOM 494 C MET P 28 1.177 10.168 1.379 1.00 0.00 C ATOM 495 O MET P 28 0.480 9.353 1.990 1.00 0.00 O ATOM 496 CB MET P 28 3.007 11.275 2.717 1.00 0.00 C ATOM 497 CG MET P 28 4.416 11.176 3.326 1.00 0.00 C ATOM 498 SD MET P 28 5.812 11.662 2.263 1.00 0.00 S ATOM 499 CE MET P 28 6.522 10.036 1.878 1.00 0.00 C ATOM 0 H MET P 28 4.099 11.291 0.526 1.00 0.00 H new ATOM 0 HA MET P 28 2.979 9.223 2.001 1.00 0.00 H new ATOM 0 HB2 MET P 28 2.885 12.264 2.275 1.00 0.00 H new ATOM 0 HB3 MET P 28 2.272 11.191 3.518 1.00 0.00 H new ATOM 0 HG2 MET P 28 4.442 11.795 4.223 1.00 0.00 H new ATOM 0 HG3 MET P 28 4.576 10.146 3.645 1.00 0.00 H new ATOM 0 HE1 MET P 28 7.287 10.146 1.109 1.00 0.00 H new ATOM 0 HE2 MET P 28 6.970 9.612 2.777 1.00 0.00 H new ATOM 0 HE3 MET P 28 5.737 9.372 1.516 1.00 0.00 H new ATOM 509 N SER P 29 0.658 10.967 0.440 1.00 0.00 N ATOM 510 CA SER P 29 -0.752 10.891 0.014 1.00 0.00 C ATOM 511 C SER P 29 -1.029 9.642 -0.831 1.00 0.00 C ATOM 512 O SER P 29 -2.046 8.975 -0.634 1.00 0.00 O ATOM 513 CB SER P 29 -1.154 12.147 -0.768 1.00 0.00 C ATOM 514 OG SER P 29 -1.087 13.295 0.069 1.00 0.00 O ATOM 0 H SER P 29 1.197 11.683 -0.047 1.00 0.00 H new ATOM 0 HA SER P 29 -1.354 10.825 0.920 1.00 0.00 H new ATOM 0 HB2 SER P 29 -0.494 12.276 -1.626 1.00 0.00 H new ATOM 0 HB3 SER P 29 -2.165 12.032 -1.158 1.00 0.00 H new ATOM 0 HG SER P 29 -1.345 14.089 -0.444 1.00 0.00 H new ATOM 520 N THR P 30 -0.099 9.261 -1.714 1.00 0.00 N ATOM 521 CA THR P 30 -0.177 8.021 -2.508 1.00 0.00 C ATOM 522 C THR P 30 -0.167 6.783 -1.608 1.00 0.00 C ATOM 523 O THR P 30 -0.953 5.867 -1.835 1.00 0.00 O ATOM 524 CB THR P 30 0.983 7.933 -3.515 1.00 0.00 C ATOM 525 OG1 THR P 30 1.087 9.122 -4.272 1.00 0.00 O ATOM 526 CG2 THR P 30 0.838 6.778 -4.506 1.00 0.00 C ATOM 0 H THR P 30 0.740 9.809 -1.902 1.00 0.00 H new ATOM 0 HA THR P 30 -1.119 8.050 -3.055 1.00 0.00 H new ATOM 0 HB THR P 30 1.873 7.769 -2.907 1.00 0.00 H new ATOM 0 HG1 THR P 30 1.832 9.043 -4.904 1.00 0.00 H new ATOM 0 HG21 THR P 30 1.689 6.774 -5.187 1.00 0.00 H new ATOM 0 HG22 THR P 30 0.804 5.834 -3.962 1.00 0.00 H new ATOM 0 HG23 THR P 30 -0.083 6.901 -5.077 1.00 0.00 H new ATOM 534 N ARG P 31 0.657 6.765 -0.548 1.00 0.00 N ATOM 535 CA ARG P 31 0.709 5.670 0.444 1.00 0.00 C ATOM 536 C ARG P 31 -0.635 5.460 1.142 1.00 0.00 C ATOM 537 O ARG P 31 -1.045 4.321 1.336 1.00 0.00 O ATOM 538 CB ARG P 31 1.809 5.938 1.491 1.00 0.00 C ATOM 539 CG ARG P 31 3.214 5.865 0.883 1.00 0.00 C ATOM 540 CD ARG P 31 4.310 6.234 1.888 1.00 0.00 C ATOM 541 NE ARG P 31 5.559 6.551 1.171 1.00 0.00 N ATOM 542 CZ ARG P 31 6.807 6.439 1.573 1.00 0.00 C ATOM 543 NH1 ARG P 31 7.136 5.980 2.746 1.00 0.00 N ATOM 544 NH2 ARG P 31 7.753 6.824 0.770 1.00 0.00 N ATOM 0 H ARG P 31 1.316 7.518 -0.350 1.00 0.00 H new ATOM 0 HA ARG P 31 0.945 4.757 -0.102 1.00 0.00 H new ATOM 0 HB2 ARG P 31 1.656 6.923 1.933 1.00 0.00 H new ATOM 0 HB3 ARG P 31 1.726 5.210 2.298 1.00 0.00 H new ATOM 0 HG2 ARG P 31 3.393 4.857 0.510 1.00 0.00 H new ATOM 0 HG3 ARG P 31 3.271 6.536 0.026 1.00 0.00 H new ATOM 0 HD2 ARG P 31 3.995 7.090 2.485 1.00 0.00 H new ATOM 0 HD3 ARG P 31 4.476 5.407 2.579 1.00 0.00 H new ATOM 0 HE ARG P 31 5.438 6.910 0.224 1.00 0.00 H new ATOM 0 HH11 ARG P 31 6.411 5.687 3.401 1.00 0.00 H new ATOM 0 HH12 ARG P 31 8.119 5.913 3.010 1.00 0.00 H new ATOM 0 HH21 ARG P 31 7.520 7.203 -0.148 1.00 0.00 H new ATOM 0 HH22 ARG P 31 8.729 6.748 1.058 1.00 0.00 H new ATOM 558 N GLU P 32 -1.347 6.536 1.476 1.00 0.00 N ATOM 559 CA GLU P 32 -2.685 6.446 2.071 1.00 0.00 C ATOM 560 C GLU P 32 -3.736 5.947 1.062 1.00 0.00 C ATOM 561 O GLU P 32 -4.549 5.088 1.402 1.00 0.00 O ATOM 562 CB GLU P 32 -3.069 7.805 2.679 1.00 0.00 C ATOM 563 CG GLU P 32 -4.393 7.754 3.453 1.00 0.00 C ATOM 564 CD GLU P 32 -4.738 9.128 4.062 1.00 0.00 C ATOM 565 OE1 GLU P 32 -5.250 10.010 3.331 1.00 0.00 O ATOM 566 OE2 GLU P 32 -4.521 9.333 5.281 1.00 0.00 O ATOM 0 H GLU P 32 -1.017 7.492 1.343 1.00 0.00 H new ATOM 0 HA GLU P 32 -2.661 5.702 2.868 1.00 0.00 H new ATOM 0 HB2 GLU P 32 -2.275 8.137 3.347 1.00 0.00 H new ATOM 0 HB3 GLU P 32 -3.146 8.546 1.883 1.00 0.00 H new ATOM 0 HG2 GLU P 32 -5.195 7.438 2.786 1.00 0.00 H new ATOM 0 HG3 GLU P 32 -4.325 7.009 4.246 1.00 0.00 H new ATOM 573 N GLU P 33 -3.699 6.406 -0.193 1.00 0.00 N ATOM 574 CA GLU P 33 -4.593 5.898 -1.245 1.00 0.00 C ATOM 575 C GLU P 33 -4.358 4.405 -1.524 1.00 0.00 C ATOM 576 O GLU P 33 -5.320 3.639 -1.543 1.00 0.00 O ATOM 577 CB GLU P 33 -4.445 6.714 -2.538 1.00 0.00 C ATOM 578 CG GLU P 33 -5.043 8.121 -2.406 1.00 0.00 C ATOM 579 CD GLU P 33 -4.961 8.886 -3.741 1.00 0.00 C ATOM 580 OE1 GLU P 33 -3.875 9.415 -4.082 1.00 0.00 O ATOM 581 OE2 GLU P 33 -5.991 8.979 -4.454 1.00 0.00 O ATOM 0 H GLU P 33 -3.057 7.133 -0.509 1.00 0.00 H new ATOM 0 HA GLU P 33 -5.613 6.011 -0.878 1.00 0.00 H new ATOM 0 HB2 GLU P 33 -3.389 6.792 -2.797 1.00 0.00 H new ATOM 0 HB3 GLU P 33 -4.936 6.187 -3.356 1.00 0.00 H new ATOM 0 HG2 GLU P 33 -6.083 8.049 -2.088 1.00 0.00 H new ATOM 0 HG3 GLU P 33 -4.511 8.675 -1.633 1.00 0.00 H new ATOM 588 N ILE P 34 -3.107 3.944 -1.651 1.00 0.00 N ATOM 589 CA ILE P 34 -2.843 2.511 -1.853 1.00 0.00 C ATOM 590 C ILE P 34 -3.146 1.678 -0.601 1.00 0.00 C ATOM 591 O ILE P 34 -3.522 0.517 -0.740 1.00 0.00 O ATOM 592 CB ILE P 34 -1.462 2.219 -2.485 1.00 0.00 C ATOM 593 CG1 ILE P 34 -0.227 2.474 -1.604 1.00 0.00 C ATOM 594 CG2 ILE P 34 -1.302 3.000 -3.800 1.00 0.00 C ATOM 595 CD1 ILE P 34 0.028 1.395 -0.549 1.00 0.00 C ATOM 0 H ILE P 34 -2.273 4.530 -1.618 1.00 0.00 H new ATOM 0 HA ILE P 34 -3.556 2.176 -2.606 1.00 0.00 H new ATOM 0 HB ILE P 34 -1.479 1.141 -2.643 1.00 0.00 H new ATOM 0 HG12 ILE P 34 0.651 2.554 -2.244 1.00 0.00 H new ATOM 0 HG13 ILE P 34 -0.345 3.435 -1.103 1.00 0.00 H new ATOM 0 HG21 ILE P 34 -0.326 2.785 -4.234 1.00 0.00 H new ATOM 0 HG22 ILE P 34 -2.083 2.701 -4.498 1.00 0.00 H new ATOM 0 HG23 ILE P 34 -1.383 4.069 -3.601 1.00 0.00 H new ATOM 0 HD11 ILE P 34 0.916 1.653 0.028 1.00 0.00 H new ATOM 0 HD12 ILE P 34 -0.831 1.329 0.119 1.00 0.00 H new ATOM 0 HD13 ILE P 34 0.181 0.434 -1.041 1.00 0.00 H new ATOM 607 N ALA P 35 -3.083 2.251 0.609 1.00 0.00 N ATOM 608 CA ALA P 35 -3.536 1.591 1.837 1.00 0.00 C ATOM 609 C ALA P 35 -5.059 1.362 1.816 1.00 0.00 C ATOM 610 O ALA P 35 -5.524 0.262 2.110 1.00 0.00 O ATOM 611 CB ALA P 35 -3.093 2.414 3.055 1.00 0.00 C ATOM 0 H ALA P 35 -2.714 3.190 0.762 1.00 0.00 H new ATOM 0 HA ALA P 35 -3.076 0.605 1.905 1.00 0.00 H new ATOM 0 HB1 ALA P 35 -3.430 1.923 3.968 1.00 0.00 H new ATOM 0 HB2 ALA P 35 -2.006 2.492 3.065 1.00 0.00 H new ATOM 0 HB3 ALA P 35 -3.528 3.412 2.998 1.00 0.00 H new ATOM 617 N VAL P 36 -5.840 2.354 1.373 1.00 0.00 N ATOM 618 CA VAL P 36 -7.288 2.225 1.126 1.00 0.00 C ATOM 619 C VAL P 36 -7.576 1.160 0.057 1.00 0.00 C ATOM 620 O VAL P 36 -8.439 0.305 0.262 1.00 0.00 O ATOM 621 CB VAL P 36 -7.885 3.597 0.739 1.00 0.00 C ATOM 622 CG1 VAL P 36 -9.322 3.538 0.211 1.00 0.00 C ATOM 623 CG2 VAL P 36 -7.901 4.539 1.947 1.00 0.00 C ATOM 0 H VAL P 36 -5.481 3.287 1.171 1.00 0.00 H new ATOM 0 HA VAL P 36 -7.770 1.892 2.045 1.00 0.00 H new ATOM 0 HB VAL P 36 -7.237 3.956 -0.061 1.00 0.00 H new ATOM 0 HG11 VAL P 36 -9.661 4.544 -0.036 1.00 0.00 H new ATOM 0 HG12 VAL P 36 -9.356 2.914 -0.682 1.00 0.00 H new ATOM 0 HG13 VAL P 36 -9.973 3.113 0.975 1.00 0.00 H new ATOM 0 HG21 VAL P 36 -8.325 5.499 1.654 1.00 0.00 H new ATOM 0 HG22 VAL P 36 -8.507 4.102 2.741 1.00 0.00 H new ATOM 0 HG23 VAL P 36 -6.883 4.686 2.307 1.00 0.00 H new ATOM 633 N TRP P 37 -6.834 1.156 -1.056 1.00 0.00 N ATOM 634 CA TRP P 37 -7.057 0.234 -2.182 1.00 0.00 C ATOM 635 C TRP P 37 -6.661 -1.222 -1.869 1.00 0.00 C ATOM 636 O TRP P 37 -7.321 -2.154 -2.334 1.00 0.00 O ATOM 637 CB TRP P 37 -6.298 0.743 -3.417 1.00 0.00 C ATOM 638 CG TRP P 37 -6.615 2.120 -3.934 1.00 0.00 C ATOM 639 CD1 TRP P 37 -7.623 2.923 -3.524 1.00 0.00 C ATOM 640 CD2 TRP P 37 -5.879 2.897 -4.932 1.00 0.00 C ATOM 641 NE1 TRP P 37 -7.571 4.129 -4.196 1.00 0.00 N ATOM 642 CE2 TRP P 37 -6.505 4.174 -5.068 1.00 0.00 C ATOM 643 CE3 TRP P 37 -4.736 2.655 -5.727 1.00 0.00 C ATOM 644 CZ2 TRP P 37 -6.021 5.160 -5.940 1.00 0.00 C ATOM 645 CZ3 TRP P 37 -4.241 3.640 -6.605 1.00 0.00 C ATOM 646 CH2 TRP P 37 -4.877 4.890 -6.712 1.00 0.00 C ATOM 0 H TRP P 37 -6.055 1.797 -1.205 1.00 0.00 H new ATOM 0 HA TRP P 37 -8.129 0.219 -2.377 1.00 0.00 H new ATOM 0 HB2 TRP P 37 -5.233 0.711 -3.188 1.00 0.00 H new ATOM 0 HB3 TRP P 37 -6.471 0.036 -4.228 1.00 0.00 H new ATOM 0 HD1 TRP P 37 -8.361 2.660 -2.780 1.00 0.00 H new ATOM 0 HE1 TRP P 37 -8.237 4.890 -4.063 1.00 0.00 H new ATOM 0 HE3 TRP P 37 -4.234 1.701 -5.661 1.00 0.00 H new ATOM 0 HZ2 TRP P 37 -6.520 6.114 -6.018 1.00 0.00 H new ATOM 0 HZ3 TRP P 37 -3.365 3.433 -7.202 1.00 0.00 H new ATOM 0 HH2 TRP P 37 -4.488 5.640 -7.385 1.00 0.00 H new ATOM 657 N THR P 38 -5.620 -1.434 -1.053 1.00 0.00 N ATOM 658 CA THR P 38 -5.182 -2.761 -0.563 1.00 0.00 C ATOM 659 C THR P 38 -5.900 -3.211 0.718 1.00 0.00 C ATOM 660 O THR P 38 -5.736 -4.357 1.140 1.00 0.00 O ATOM 661 CB THR P 38 -3.660 -2.818 -0.334 1.00 0.00 C ATOM 662 OG1 THR P 38 -3.239 -1.822 0.565 1.00 0.00 O ATOM 663 CG2 THR P 38 -2.855 -2.677 -1.627 1.00 0.00 C ATOM 0 H THR P 38 -5.040 -0.672 -0.703 1.00 0.00 H new ATOM 0 HA THR P 38 -5.457 -3.453 -1.359 1.00 0.00 H new ATOM 0 HB THR P 38 -3.468 -3.806 0.084 1.00 0.00 H new ATOM 0 HG1 THR P 38 -3.167 -0.966 0.094 1.00 0.00 H new ATOM 0 HG21 THR P 38 -1.790 -2.725 -1.400 1.00 0.00 H new ATOM 0 HG22 THR P 38 -3.117 -3.486 -2.309 1.00 0.00 H new ATOM 0 HG23 THR P 38 -3.083 -1.719 -2.095 1.00 0.00 H new ATOM 671 N ASN P 39 -6.706 -2.338 1.331 1.00 0.00 N ATOM 672 CA ASN P 39 -7.319 -2.495 2.656 1.00 0.00 C ATOM 673 C ASN P 39 -6.299 -2.815 3.774 1.00 0.00 C ATOM 674 O ASN P 39 -6.430 -3.787 4.525 1.00 0.00 O ATOM 675 CB ASN P 39 -8.525 -3.453 2.581 1.00 0.00 C ATOM 676 CG ASN P 39 -9.447 -3.350 3.789 1.00 0.00 C ATOM 677 OD1 ASN P 39 -9.333 -2.482 4.646 1.00 0.00 O ATOM 678 ND2 ASN P 39 -10.425 -4.220 3.885 1.00 0.00 N ATOM 0 H ASN P 39 -6.963 -1.454 0.893 1.00 0.00 H new ATOM 0 HA ASN P 39 -7.715 -1.527 2.962 1.00 0.00 H new ATOM 0 HB2 ASN P 39 -9.095 -3.239 1.677 1.00 0.00 H new ATOM 0 HB3 ASN P 39 -8.163 -4.477 2.494 1.00 0.00 H new ATOM 0 HD21 ASN P 39 -11.079 -4.168 4.666 1.00 0.00 H new ATOM 0 HD22 ASN P 39 -10.531 -4.948 3.178 1.00 0.00 H new ATOM 685 N LEU P 40 -5.266 -1.976 3.862 1.00 0.00 N ATOM 686 CA LEU P 40 -4.257 -1.919 4.925 1.00 0.00 C ATOM 687 C LEU P 40 -4.349 -0.577 5.680 1.00 0.00 C ATOM 688 O LEU P 40 -5.039 0.348 5.245 1.00 0.00 O ATOM 689 CB LEU P 40 -2.860 -2.113 4.300 1.00 0.00 C ATOM 690 CG LEU P 40 -2.617 -3.481 3.634 1.00 0.00 C ATOM 691 CD1 LEU P 40 -1.218 -3.495 3.020 1.00 0.00 C ATOM 692 CD2 LEU P 40 -2.710 -4.626 4.643 1.00 0.00 C ATOM 0 H LEU P 40 -5.099 -1.270 3.145 1.00 0.00 H new ATOM 0 HA LEU P 40 -4.435 -2.715 5.648 1.00 0.00 H new ATOM 0 HB2 LEU P 40 -2.702 -1.333 3.556 1.00 0.00 H new ATOM 0 HB3 LEU P 40 -2.110 -1.968 5.077 1.00 0.00 H new ATOM 0 HG LEU P 40 -3.385 -3.624 2.874 1.00 0.00 H new ATOM 0 HD11 LEU P 40 -1.038 -4.460 2.546 1.00 0.00 H new ATOM 0 HD12 LEU P 40 -1.140 -2.704 2.274 1.00 0.00 H new ATOM 0 HD13 LEU P 40 -0.476 -3.330 3.801 1.00 0.00 H new ATOM 0 HD21 LEU P 40 -2.533 -5.574 4.135 1.00 0.00 H new ATOM 0 HD22 LEU P 40 -1.961 -4.486 5.422 1.00 0.00 H new ATOM 0 HD23 LEU P 40 -3.703 -4.635 5.092 1.00 0.00 H new ATOM 704 N THR P 41 -3.634 -0.446 6.802 1.00 0.00 N ATOM 705 CA THR P 41 -3.459 0.848 7.487 1.00 0.00 C ATOM 706 C THR P 41 -2.248 1.598 6.930 1.00 0.00 C ATOM 707 O THR P 41 -1.217 1.002 6.608 1.00 0.00 O ATOM 708 CB THR P 41 -3.367 0.715 9.015 1.00 0.00 C ATOM 709 OG1 THR P 41 -2.319 -0.146 9.410 1.00 0.00 O ATOM 710 CG2 THR P 41 -4.656 0.163 9.619 1.00 0.00 C ATOM 0 H THR P 41 -3.162 -1.225 7.262 1.00 0.00 H new ATOM 0 HA THR P 41 -4.358 1.429 7.284 1.00 0.00 H new ATOM 0 HB THR P 41 -3.182 1.725 9.380 1.00 0.00 H new ATOM 0 HG1 THR P 41 -2.081 0.035 10.343 1.00 0.00 H new ATOM 0 HG21 THR P 41 -4.547 0.085 10.701 1.00 0.00 H new ATOM 0 HG22 THR P 41 -5.483 0.833 9.385 1.00 0.00 H new ATOM 0 HG23 THR P 41 -4.859 -0.824 9.203 1.00 0.00 H new ATOM 718 N GLU P 42 -2.342 2.926 6.829 1.00 0.00 N ATOM 719 CA GLU P 42 -1.264 3.756 6.264 1.00 0.00 C ATOM 720 C GLU P 42 0.033 3.714 7.092 1.00 0.00 C ATOM 721 O GLU P 42 1.119 3.870 6.536 1.00 0.00 O ATOM 722 CB GLU P 42 -1.767 5.185 5.995 1.00 0.00 C ATOM 723 CG GLU P 42 -2.222 5.996 7.222 1.00 0.00 C ATOM 724 CD GLU P 42 -1.088 6.858 7.802 1.00 0.00 C ATOM 725 OE1 GLU P 42 -0.767 7.923 7.228 1.00 0.00 O ATOM 726 OE2 GLU P 42 -0.475 6.475 8.824 1.00 0.00 O ATOM 0 H GLU P 42 -3.158 3.457 7.132 1.00 0.00 H new ATOM 0 HA GLU P 42 -0.986 3.321 5.304 1.00 0.00 H new ATOM 0 HB2 GLU P 42 -0.971 5.738 5.496 1.00 0.00 H new ATOM 0 HB3 GLU P 42 -2.601 5.127 5.296 1.00 0.00 H new ATOM 0 HG2 GLU P 42 -3.057 6.638 6.942 1.00 0.00 H new ATOM 0 HG3 GLU P 42 -2.588 5.315 7.990 1.00 0.00 H new ATOM 733 N ALA P 43 -0.056 3.403 8.390 1.00 0.00 N ATOM 734 CA ALA P 43 1.104 3.213 9.256 1.00 0.00 C ATOM 735 C ALA P 43 1.866 1.911 8.939 1.00 0.00 C ATOM 736 O ALA P 43 3.094 1.929 8.828 1.00 0.00 O ATOM 737 CB ALA P 43 0.642 3.270 10.716 1.00 0.00 C ATOM 0 H ALA P 43 -0.947 3.276 8.870 1.00 0.00 H new ATOM 0 HA ALA P 43 1.818 4.016 9.073 1.00 0.00 H new ATOM 0 HB1 ALA P 43 1.499 3.129 11.375 1.00 0.00 H new ATOM 0 HB2 ALA P 43 0.186 4.240 10.916 1.00 0.00 H new ATOM 0 HB3 ALA P 43 -0.088 2.481 10.898 1.00 0.00 H new ATOM 743 N ARG P 44 1.154 0.793 8.711 1.00 0.00 N ATOM 744 CA ARG P 44 1.759 -0.478 8.264 1.00 0.00 C ATOM 745 C ARG P 44 2.405 -0.334 6.889 1.00 0.00 C ATOM 746 O ARG P 44 3.518 -0.808 6.680 1.00 0.00 O ATOM 747 CB ARG P 44 0.712 -1.599 8.243 1.00 0.00 C ATOM 748 CG ARG P 44 0.392 -2.099 9.656 1.00 0.00 C ATOM 749 CD ARG P 44 -0.660 -3.206 9.566 1.00 0.00 C ATOM 750 NE ARG P 44 -1.042 -3.715 10.898 1.00 0.00 N ATOM 751 CZ ARG P 44 -2.069 -3.331 11.637 1.00 0.00 C ATOM 752 NH1 ARG P 44 -2.870 -2.370 11.277 1.00 0.00 N ATOM 753 NH2 ARG P 44 -2.314 -3.918 12.774 1.00 0.00 N ATOM 0 H ARG P 44 0.142 0.743 8.831 1.00 0.00 H new ATOM 0 HA ARG P 44 2.540 -0.740 8.978 1.00 0.00 H new ATOM 0 HB2 ARG P 44 -0.200 -1.237 7.769 1.00 0.00 H new ATOM 0 HB3 ARG P 44 1.078 -2.428 7.637 1.00 0.00 H new ATOM 0 HG2 ARG P 44 1.295 -2.476 10.136 1.00 0.00 H new ATOM 0 HG3 ARG P 44 0.023 -1.278 10.271 1.00 0.00 H new ATOM 0 HD2 ARG P 44 -1.545 -2.825 9.056 1.00 0.00 H new ATOM 0 HD3 ARG P 44 -0.272 -4.026 8.962 1.00 0.00 H new ATOM 0 HE ARG P 44 -0.447 -4.444 11.292 1.00 0.00 H new ATOM 0 HH11 ARG P 44 -2.717 -1.882 10.395 1.00 0.00 H new ATOM 0 HH12 ARG P 44 -3.651 -2.105 11.877 1.00 0.00 H new ATOM 0 HH21 ARG P 44 -1.713 -4.676 13.096 1.00 0.00 H new ATOM 0 HH22 ARG P 44 -3.107 -3.619 13.342 1.00 0.00 H new ATOM 767 N VAL P 45 1.744 0.381 5.980 1.00 0.00 N ATOM 768 CA VAL P 45 2.265 0.704 4.641 1.00 0.00 C ATOM 769 C VAL P 45 3.527 1.576 4.715 1.00 0.00 C ATOM 770 O VAL P 45 4.511 1.285 4.030 1.00 0.00 O ATOM 771 CB VAL P 45 1.146 1.352 3.806 1.00 0.00 C ATOM 772 CG1 VAL P 45 1.652 1.977 2.509 1.00 0.00 C ATOM 773 CG2 VAL P 45 0.094 0.294 3.442 1.00 0.00 C ATOM 0 H VAL P 45 0.813 0.762 6.151 1.00 0.00 H new ATOM 0 HA VAL P 45 2.575 -0.216 4.145 1.00 0.00 H new ATOM 0 HB VAL P 45 0.723 2.145 4.423 1.00 0.00 H new ATOM 0 HG11 VAL P 45 0.815 2.417 1.966 1.00 0.00 H new ATOM 0 HG12 VAL P 45 2.383 2.752 2.740 1.00 0.00 H new ATOM 0 HG13 VAL P 45 2.120 1.209 1.893 1.00 0.00 H new ATOM 0 HG21 VAL P 45 -0.697 0.756 2.851 1.00 0.00 H new ATOM 0 HG22 VAL P 45 0.563 -0.501 2.862 1.00 0.00 H new ATOM 0 HG23 VAL P 45 -0.332 -0.124 4.354 1.00 0.00 H new ATOM 783 N ARG P 46 3.560 2.593 5.588 1.00 0.00 N ATOM 784 CA ARG P 46 4.754 3.425 5.821 1.00 0.00 C ATOM 785 C ARG P 46 5.928 2.602 6.357 1.00 0.00 C ATOM 786 O ARG P 46 7.038 2.737 5.841 1.00 0.00 O ATOM 787 CB ARG P 46 4.378 4.591 6.751 1.00 0.00 C ATOM 788 CG ARG P 46 5.522 5.601 6.950 1.00 0.00 C ATOM 789 CD ARG P 46 5.117 6.757 7.876 1.00 0.00 C ATOM 790 NE ARG P 46 4.057 7.600 7.283 1.00 0.00 N ATOM 791 CZ ARG P 46 2.763 7.582 7.561 1.00 0.00 C ATOM 792 NH1 ARG P 46 2.259 6.830 8.494 1.00 0.00 N ATOM 793 NH2 ARG P 46 1.938 8.324 6.888 1.00 0.00 N ATOM 0 H ARG P 46 2.757 2.864 6.156 1.00 0.00 H new ATOM 0 HA ARG P 46 5.097 3.835 4.871 1.00 0.00 H new ATOM 0 HB2 ARG P 46 3.511 5.110 6.341 1.00 0.00 H new ATOM 0 HB3 ARG P 46 4.081 4.192 7.721 1.00 0.00 H new ATOM 0 HG2 ARG P 46 6.389 5.089 7.368 1.00 0.00 H new ATOM 0 HG3 ARG P 46 5.824 6.001 5.982 1.00 0.00 H new ATOM 0 HD2 ARG P 46 4.769 6.354 8.827 1.00 0.00 H new ATOM 0 HD3 ARG P 46 5.991 7.372 8.091 1.00 0.00 H new ATOM 0 HE ARG P 46 4.358 8.273 6.578 1.00 0.00 H new ATOM 0 HH11 ARG P 46 2.867 6.223 9.044 1.00 0.00 H new ATOM 0 HH12 ARG P 46 1.255 6.847 8.676 1.00 0.00 H new ATOM 0 HH21 ARG P 46 2.286 8.925 6.141 1.00 0.00 H new ATOM 0 HH22 ARG P 46 0.942 8.306 7.106 1.00 0.00 H new ATOM 807 N VAL P 47 5.687 1.704 7.317 1.00 0.00 N ATOM 808 CA VAL P 47 6.712 0.764 7.817 1.00 0.00 C ATOM 809 C VAL P 47 7.179 -0.188 6.711 1.00 0.00 C ATOM 810 O VAL P 47 8.378 -0.430 6.602 1.00 0.00 O ATOM 811 CB VAL P 47 6.216 -0.006 9.060 1.00 0.00 C ATOM 812 CG1 VAL P 47 7.181 -1.120 9.497 1.00 0.00 C ATOM 813 CG2 VAL P 47 6.068 0.950 10.251 1.00 0.00 C ATOM 0 H VAL P 47 4.780 1.603 7.773 1.00 0.00 H new ATOM 0 HA VAL P 47 7.575 1.353 8.127 1.00 0.00 H new ATOM 0 HB VAL P 47 5.262 -0.450 8.774 1.00 0.00 H new ATOM 0 HG11 VAL P 47 6.779 -1.626 10.375 1.00 0.00 H new ATOM 0 HG12 VAL P 47 7.298 -1.839 8.686 1.00 0.00 H new ATOM 0 HG13 VAL P 47 8.151 -0.686 9.740 1.00 0.00 H new ATOM 0 HG21 VAL P 47 5.718 0.395 11.121 1.00 0.00 H new ATOM 0 HG22 VAL P 47 7.033 1.405 10.475 1.00 0.00 H new ATOM 0 HG23 VAL P 47 5.348 1.730 10.004 1.00 0.00 H new ATOM 823 N TRP P 48 6.284 -0.674 5.844 1.00 0.00 N ATOM 824 CA TRP P 48 6.642 -1.561 4.731 1.00 0.00 C ATOM 825 C TRP P 48 7.605 -0.886 3.743 1.00 0.00 C ATOM 826 O TRP P 48 8.649 -1.458 3.425 1.00 0.00 O ATOM 827 CB TRP P 48 5.371 -2.071 4.032 1.00 0.00 C ATOM 828 CG TRP P 48 5.572 -3.254 3.134 1.00 0.00 C ATOM 829 CD1 TRP P 48 5.306 -4.536 3.471 1.00 0.00 C ATOM 830 CD2 TRP P 48 6.072 -3.302 1.759 1.00 0.00 C ATOM 831 NE1 TRP P 48 5.606 -5.369 2.412 1.00 0.00 N ATOM 832 CE2 TRP P 48 6.081 -4.665 1.329 1.00 0.00 C ATOM 833 CE3 TRP P 48 6.541 -2.342 0.837 1.00 0.00 C ATOM 834 CZ2 TRP P 48 6.540 -5.053 0.063 1.00 0.00 C ATOM 835 CZ3 TRP P 48 7.009 -2.720 -0.437 1.00 0.00 C ATOM 836 CH2 TRP P 48 7.011 -4.071 -0.824 1.00 0.00 C ATOM 0 H TRP P 48 5.287 -0.463 5.894 1.00 0.00 H new ATOM 0 HA TRP P 48 7.176 -2.419 5.140 1.00 0.00 H new ATOM 0 HB2 TRP P 48 4.636 -2.333 4.793 1.00 0.00 H new ATOM 0 HB3 TRP P 48 4.946 -1.257 3.445 1.00 0.00 H new ATOM 0 HD1 TRP P 48 4.917 -4.860 4.425 1.00 0.00 H new ATOM 0 HE1 TRP P 48 5.490 -6.382 2.430 1.00 0.00 H new ATOM 0 HE3 TRP P 48 6.541 -1.298 1.113 1.00 0.00 H new ATOM 0 HZ2 TRP P 48 6.532 -6.093 -0.227 1.00 0.00 H new ATOM 0 HZ3 TRP P 48 7.369 -1.966 -1.121 1.00 0.00 H new ATOM 0 HH2 TRP P 48 7.374 -4.354 -1.801 1.00 0.00 H new ATOM 847 N PHE P 49 7.325 0.350 3.311 1.00 0.00 N ATOM 848 CA PHE P 49 8.230 1.099 2.425 1.00 0.00 C ATOM 849 C PHE P 49 9.527 1.538 3.120 1.00 0.00 C ATOM 850 O PHE P 49 10.590 1.490 2.499 1.00 0.00 O ATOM 851 CB PHE P 49 7.499 2.297 1.800 1.00 0.00 C ATOM 852 CG PHE P 49 6.383 1.931 0.836 1.00 0.00 C ATOM 853 CD1 PHE P 49 6.631 1.064 -0.249 1.00 0.00 C ATOM 854 CD2 PHE P 49 5.095 2.470 1.008 1.00 0.00 C ATOM 855 CE1 PHE P 49 5.590 0.707 -1.124 1.00 0.00 C ATOM 856 CE2 PHE P 49 4.063 2.134 0.114 1.00 0.00 C ATOM 857 CZ PHE P 49 4.304 1.237 -0.938 1.00 0.00 C ATOM 0 H PHE P 49 6.475 0.856 3.561 1.00 0.00 H new ATOM 0 HA PHE P 49 8.532 0.416 1.631 1.00 0.00 H new ATOM 0 HB2 PHE P 49 7.082 2.908 2.601 1.00 0.00 H new ATOM 0 HB3 PHE P 49 8.227 2.914 1.273 1.00 0.00 H new ATOM 0 HD1 PHE P 49 7.625 0.673 -0.408 1.00 0.00 H new ATOM 0 HD2 PHE P 49 4.898 3.144 1.829 1.00 0.00 H new ATOM 0 HE1 PHE P 49 5.780 0.025 -1.939 1.00 0.00 H new ATOM 0 HE2 PHE P 49 3.082 2.568 0.237 1.00 0.00 H new ATOM 0 HZ PHE P 49 3.501 0.955 -1.603 1.00 0.00 H new ATOM 867 N LYS P 50 9.486 1.890 4.415 1.00 0.00 N ATOM 868 CA LYS P 50 10.690 2.175 5.218 1.00 0.00 C ATOM 869 C LYS P 50 11.595 0.942 5.336 1.00 0.00 C ATOM 870 O LYS P 50 12.808 1.053 5.167 1.00 0.00 O ATOM 871 CB LYS P 50 10.262 2.723 6.592 1.00 0.00 C ATOM 872 CG LYS P 50 11.455 3.198 7.437 1.00 0.00 C ATOM 873 CD LYS P 50 10.976 3.817 8.760 1.00 0.00 C ATOM 874 CE LYS P 50 12.130 4.394 9.595 1.00 0.00 C ATOM 875 NZ LYS P 50 13.020 3.340 10.154 1.00 0.00 N ATOM 0 H LYS P 50 8.615 1.986 4.938 1.00 0.00 H new ATOM 0 HA LYS P 50 11.288 2.935 4.715 1.00 0.00 H new ATOM 0 HB2 LYS P 50 9.570 3.553 6.448 1.00 0.00 H new ATOM 0 HB3 LYS P 50 9.722 1.948 7.136 1.00 0.00 H new ATOM 0 HG2 LYS P 50 12.118 2.358 7.643 1.00 0.00 H new ATOM 0 HG3 LYS P 50 12.034 3.931 6.876 1.00 0.00 H new ATOM 0 HD2 LYS P 50 10.256 4.607 8.547 1.00 0.00 H new ATOM 0 HD3 LYS P 50 10.454 3.059 9.344 1.00 0.00 H new ATOM 0 HE2 LYS P 50 12.719 5.069 8.975 1.00 0.00 H new ATOM 0 HE3 LYS P 50 11.720 4.988 10.412 1.00 0.00 H new ATOM 0 HZ1 LYS P 50 13.780 3.785 10.707 1.00 0.00 H new ATOM 0 HZ2 LYS P 50 12.467 2.709 10.769 1.00 0.00 H new ATOM 0 HZ3 LYS P 50 13.436 2.788 9.376 1.00 0.00 H new ATOM 889 N ASN P 51 11.010 -0.241 5.531 1.00 0.00 N ATOM 890 CA ASN P 51 11.720 -1.522 5.529 1.00 0.00 C ATOM 891 C ASN P 51 12.332 -1.811 4.146 1.00 0.00 C ATOM 892 O ASN P 51 13.506 -2.165 4.057 1.00 0.00 O ATOM 893 CB ASN P 51 10.741 -2.621 5.986 1.00 0.00 C ATOM 894 CG ASN P 51 11.433 -3.925 6.333 1.00 0.00 C ATOM 895 OD1 ASN P 51 11.641 -4.797 5.497 1.00 0.00 O ATOM 896 ND2 ASN P 51 11.811 -4.097 7.578 1.00 0.00 N ATOM 0 H ASN P 51 10.008 -0.338 5.698 1.00 0.00 H new ATOM 0 HA ASN P 51 12.558 -1.492 6.225 1.00 0.00 H new ATOM 0 HB2 ASN P 51 10.187 -2.268 6.856 1.00 0.00 H new ATOM 0 HB3 ASN P 51 10.012 -2.802 5.196 1.00 0.00 H new ATOM 0 HD21 ASN P 51 12.280 -4.960 7.854 1.00 0.00 H new ATOM 0 HD22 ASN P 51 11.635 -3.368 8.270 1.00 0.00 H new ATOM 903 N ARG P 52 11.588 -1.570 3.058 1.00 0.00 N ATOM 904 CA ARG P 52 12.071 -1.727 1.671 1.00 0.00 C ATOM 905 C ARG P 52 13.269 -0.820 1.362 1.00 0.00 C ATOM 906 O ARG P 52 14.262 -1.287 0.802 1.00 0.00 O ATOM 907 CB ARG P 52 10.895 -1.491 0.695 1.00 0.00 C ATOM 908 CG ARG P 52 10.808 -2.502 -0.462 1.00 0.00 C ATOM 909 CD ARG P 52 10.663 -3.976 -0.034 1.00 0.00 C ATOM 910 NE ARG P 52 9.652 -4.172 1.031 1.00 0.00 N ATOM 911 CZ ARG P 52 9.856 -4.583 2.272 1.00 0.00 C ATOM 912 NH1 ARG P 52 11.030 -4.941 2.708 1.00 0.00 N ATOM 913 NH2 ARG P 52 8.876 -4.649 3.125 1.00 0.00 N ATOM 0 H ARG P 52 10.619 -1.256 3.113 1.00 0.00 H new ATOM 0 HA ARG P 52 12.438 -2.745 1.543 1.00 0.00 H new ATOM 0 HB2 ARG P 52 9.962 -1.522 1.257 1.00 0.00 H new ATOM 0 HB3 ARG P 52 10.983 -0.488 0.277 1.00 0.00 H new ATOM 0 HG2 ARG P 52 9.958 -2.238 -1.092 1.00 0.00 H new ATOM 0 HG3 ARG P 52 11.703 -2.405 -1.077 1.00 0.00 H new ATOM 0 HD2 ARG P 52 10.389 -4.576 -0.902 1.00 0.00 H new ATOM 0 HD3 ARG P 52 11.628 -4.344 0.316 1.00 0.00 H new ATOM 0 HE ARG P 52 8.686 -3.966 0.778 1.00 0.00 H new ATOM 0 HH11 ARG P 52 11.837 -4.911 2.084 1.00 0.00 H new ATOM 0 HH12 ARG P 52 11.143 -5.252 3.673 1.00 0.00 H new ATOM 0 HH21 ARG P 52 7.934 -4.382 2.841 1.00 0.00 H new ATOM 0 HH22 ARG P 52 9.050 -4.968 4.078 1.00 0.00 H new