USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 357 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: A 327 CYS SG : rot 166:sc= -0.545 USER MOD Set 1.2: A 330 CYS SG : rot -42:sc= -0.698! USER MOD Set 1.3: A 353 CYS SG : rot 118:sc= -6.78! USER MOD Set 2.1: A 312 CYS SG : rot -142:sc= 1.04 USER MOD Set 2.2: A 315 CYS SG : rot 123:sc= 0.291 USER MOD Set 2.3: A 335 HIS : no HD1:sc= -3.6! C(o=-4.7!,f=-7.3!) USER MOD Set 2.4: A 338 CYS SG : rot 44:sc= -2.47! USER MOD Single : A 317 SER OG : rot 180:sc= 0 USER MOD Single : A 319 ASN :FLIP amide:sc= -6.8! C(o=-11!,f=-6.8!) USER MOD Single : A 333 SER OG : rot 154:sc= -10.7! USER MOD Single : A 334 TYR OH : rot 54:sc= 0.188 USER MOD Single : A 336 THR OG1 : rot 180:sc= -1.01! USER MOD Single : A 344 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 348 LYS NZ :NH3+ -164:sc=-0.00331 (180deg=-0.351) USER MOD Single : B 365 THR OG1 : rot 180:sc= 0 USER MOD Single : B 366 LYS NZ :NH3+ -146:sc= -0.372 (180deg=-2.01!) USER MOD Single : B 367 GLN : amide:sc=-0.00904 K(o=-0.009,f=-0.66) USER MOD ----------------------------------------------------------------- ATOM 81 N VAL A 311 5.642 -3.176 -3.983 1.00 0.00 N ATOM 82 CA VAL A 311 5.654 -1.713 -4.261 1.00 0.00 C ATOM 83 C VAL A 311 4.272 -1.256 -4.732 1.00 0.00 C ATOM 84 O VAL A 311 3.502 -2.025 -5.270 1.00 0.00 O ATOM 85 CB VAL A 311 6.693 -1.395 -5.338 1.00 0.00 C ATOM 86 CG1 VAL A 311 8.093 -1.682 -4.798 1.00 0.00 C ATOM 87 CG2 VAL A 311 6.432 -2.265 -6.568 1.00 0.00 C ATOM 0 HA VAL A 311 5.912 -1.184 -3.344 1.00 0.00 H new ATOM 0 HB VAL A 311 6.620 -0.343 -5.614 1.00 0.00 H new ATOM 0 HG11 VAL A 311 8.833 -1.455 -5.566 1.00 0.00 H new ATOM 0 HG12 VAL A 311 8.279 -1.062 -3.921 1.00 0.00 H new ATOM 0 HG13 VAL A 311 8.168 -2.734 -4.522 1.00 0.00 H new ATOM 0 HG21 VAL A 311 7.171 -2.040 -7.337 1.00 0.00 H new ATOM 0 HG22 VAL A 311 6.505 -3.317 -6.292 1.00 0.00 H new ATOM 0 HG23 VAL A 311 5.434 -2.059 -6.954 1.00 0.00 H new ATOM 97 N CYS A 312 3.962 -0.002 -4.548 1.00 0.00 N ATOM 98 CA CYS A 312 2.643 0.515 -4.987 1.00 0.00 C ATOM 99 C CYS A 312 2.409 0.079 -6.431 1.00 0.00 C ATOM 100 O CYS A 312 3.107 0.485 -7.339 1.00 0.00 O ATOM 101 CB CYS A 312 2.666 2.041 -4.890 1.00 0.00 C ATOM 102 SG CYS A 312 1.314 2.760 -5.859 1.00 0.00 S ATOM 0 H CYS A 312 4.572 0.688 -4.109 1.00 0.00 H new ATOM 0 HA CYS A 312 1.840 0.126 -4.360 1.00 0.00 H new ATOM 0 HB2 CYS A 312 2.576 2.346 -3.847 1.00 0.00 H new ATOM 0 HB3 CYS A 312 3.622 2.420 -5.252 1.00 0.00 H new ATOM 0 HG CYS A 312 1.724 3.853 -6.431 1.00 0.00 H new ATOM 107 N LEU A 313 1.442 -0.765 -6.643 1.00 0.00 N ATOM 108 CA LEU A 313 1.161 -1.261 -8.017 1.00 0.00 C ATOM 109 C LEU A 313 0.975 -0.079 -8.968 1.00 0.00 C ATOM 110 O LEU A 313 1.423 -0.107 -10.099 1.00 0.00 O ATOM 111 CB LEU A 313 -0.114 -2.104 -7.986 1.00 0.00 C ATOM 112 CG LEU A 313 0.191 -3.518 -8.480 1.00 0.00 C ATOM 113 CD1 LEU A 313 1.233 -4.166 -7.565 1.00 0.00 C ATOM 114 CD2 LEU A 313 -1.092 -4.352 -8.454 1.00 0.00 C ATOM 0 H LEU A 313 0.829 -1.136 -5.917 1.00 0.00 H new ATOM 0 HA LEU A 313 1.997 -1.866 -8.368 1.00 0.00 H new ATOM 0 HB2 LEU A 313 -0.513 -2.141 -6.972 1.00 0.00 H new ATOM 0 HB3 LEU A 313 -0.879 -1.647 -8.613 1.00 0.00 H new ATOM 0 HG LEU A 313 0.578 -3.471 -9.498 1.00 0.00 H new ATOM 0 HD11 LEU A 313 1.450 -5.174 -7.918 1.00 0.00 H new ATOM 0 HD12 LEU A 313 2.147 -3.573 -7.577 1.00 0.00 H new ATOM 0 HD13 LEU A 313 0.845 -4.213 -6.548 1.00 0.00 H new ATOM 0 HD21 LEU A 313 -0.877 -5.361 -8.806 1.00 0.00 H new ATOM 0 HD22 LEU A 313 -1.476 -4.397 -7.435 1.00 0.00 H new ATOM 0 HD23 LEU A 313 -1.838 -3.893 -9.103 1.00 0.00 H new ATOM 126 N LEU A 314 0.315 0.952 -8.530 1.00 0.00 N ATOM 127 CA LEU A 314 0.101 2.125 -9.417 1.00 0.00 C ATOM 128 C LEU A 314 1.447 2.800 -9.721 1.00 0.00 C ATOM 129 O LEU A 314 1.734 3.137 -10.851 1.00 0.00 O ATOM 130 CB LEU A 314 -0.867 3.093 -8.728 1.00 0.00 C ATOM 131 CG LEU A 314 -2.144 2.336 -8.345 1.00 0.00 C ATOM 132 CD1 LEU A 314 -3.181 3.299 -7.764 1.00 0.00 C ATOM 133 CD2 LEU A 314 -2.727 1.672 -9.587 1.00 0.00 C ATOM 0 H LEU A 314 -0.086 1.034 -7.596 1.00 0.00 H new ATOM 0 HA LEU A 314 -0.333 1.810 -10.366 1.00 0.00 H new ATOM 0 HB2 LEU A 314 -0.402 3.521 -7.840 1.00 0.00 H new ATOM 0 HB3 LEU A 314 -1.107 3.923 -9.393 1.00 0.00 H new ATOM 0 HG LEU A 314 -1.895 1.584 -7.596 1.00 0.00 H new ATOM 0 HD11 LEU A 314 -4.082 2.746 -7.497 1.00 0.00 H new ATOM 0 HD12 LEU A 314 -2.773 3.779 -6.875 1.00 0.00 H new ATOM 0 HD13 LEU A 314 -3.428 4.059 -8.506 1.00 0.00 H new ATOM 0 HD21 LEU A 314 -3.635 1.133 -9.319 1.00 0.00 H new ATOM 0 HD22 LEU A 314 -2.963 2.434 -10.330 1.00 0.00 H new ATOM 0 HD23 LEU A 314 -2.000 0.974 -10.002 1.00 0.00 H new ATOM 145 N CYS A 315 2.286 2.981 -8.733 1.00 0.00 N ATOM 146 CA CYS A 315 3.620 3.608 -8.997 1.00 0.00 C ATOM 147 C CYS A 315 4.646 2.510 -9.258 1.00 0.00 C ATOM 148 O CYS A 315 5.137 2.339 -10.355 1.00 0.00 O ATOM 149 CB CYS A 315 4.102 4.412 -7.786 1.00 0.00 C ATOM 150 SG CYS A 315 2.929 5.721 -7.390 1.00 0.00 S ATOM 0 H CYS A 315 2.109 2.725 -7.762 1.00 0.00 H new ATOM 0 HA CYS A 315 3.516 4.270 -9.856 1.00 0.00 H new ATOM 0 HB2 CYS A 315 4.222 3.751 -6.928 1.00 0.00 H new ATOM 0 HB3 CYS A 315 5.081 4.844 -7.995 1.00 0.00 H new ATOM 0 HG CYS A 315 2.533 5.591 -6.159 1.00 0.00 H new ATOM 155 N GLY A 316 4.992 1.789 -8.230 1.00 0.00 N ATOM 156 CA GLY A 316 6.008 0.714 -8.362 1.00 0.00 C ATOM 157 C GLY A 316 7.269 1.163 -7.626 1.00 0.00 C ATOM 158 O GLY A 316 8.245 0.445 -7.541 1.00 0.00 O ATOM 0 H GLY A 316 4.608 1.902 -7.292 1.00 0.00 H new ATOM 0 HA2 GLY A 316 5.633 -0.219 -7.941 1.00 0.00 H new ATOM 0 HA3 GLY A 316 6.227 0.524 -9.413 1.00 0.00 H new ATOM 162 N SER A 317 7.240 2.350 -7.081 1.00 0.00 N ATOM 163 CA SER A 317 8.418 2.863 -6.327 1.00 0.00 C ATOM 164 C SER A 317 8.305 2.409 -4.875 1.00 0.00 C ATOM 165 O SER A 317 9.293 2.176 -4.211 1.00 0.00 O ATOM 166 CB SER A 317 8.438 4.390 -6.387 1.00 0.00 C ATOM 167 OG SER A 317 8.421 4.807 -7.746 1.00 0.00 O ATOM 0 H SER A 317 6.446 2.989 -7.127 1.00 0.00 H new ATOM 0 HA SER A 317 9.338 2.477 -6.766 1.00 0.00 H new ATOM 0 HB2 SER A 317 7.576 4.797 -5.859 1.00 0.00 H new ATOM 0 HB3 SER A 317 9.328 4.773 -5.888 1.00 0.00 H new ATOM 0 HG SER A 317 8.432 5.786 -7.788 1.00 0.00 H new ATOM 173 N GLY A 318 7.094 2.276 -4.393 1.00 0.00 N ATOM 174 CA GLY A 318 6.859 1.831 -2.987 1.00 0.00 C ATOM 175 C GLY A 318 7.984 2.300 -2.071 1.00 0.00 C ATOM 176 O GLY A 318 8.316 1.647 -1.103 1.00 0.00 O ATOM 0 H GLY A 318 6.244 2.461 -4.926 1.00 0.00 H new ATOM 0 HA2 GLY A 318 5.907 2.225 -2.631 1.00 0.00 H new ATOM 0 HA3 GLY A 318 6.787 0.744 -2.953 1.00 0.00 H new ATOM 180 N ASN A 319 8.579 3.419 -2.358 1.00 0.00 N ATOM 181 CA ASN A 319 9.674 3.895 -1.491 1.00 0.00 C ATOM 182 C ASN A 319 9.091 4.714 -0.345 1.00 0.00 C ATOM 183 O ASN A 319 9.686 4.823 0.708 1.00 0.00 O ATOM 184 CB ASN A 319 10.624 4.755 -2.321 1.00 0.00 C ATOM 185 CG ASN A 319 9.849 5.911 -2.956 1.00 0.00 C ATOM 186 OD1 ASN A 319 9.107 6.677 -2.206 1.00 0.00 O flip ATOM 187 ND2 ASN A 319 9.923 6.121 -4.151 1.00 0.00 N flip ATOM 0 H ASN A 319 8.353 4.019 -3.152 1.00 0.00 H new ATOM 0 HA ASN A 319 10.221 3.048 -1.078 1.00 0.00 H new ATOM 0 HB2 ASN A 319 11.424 5.143 -1.690 1.00 0.00 H new ATOM 0 HB3 ASN A 319 11.094 4.150 -3.096 1.00 0.00 H new ATOM 0 HD21 ASN A 319 10.503 5.523 -4.739 1.00 0.00 H new ATOM 0 HD22 ASN A 319 9.405 6.896 -4.566 1.00 0.00 H new ATOM 194 N ASP A 320 7.920 5.261 -0.537 1.00 0.00 N ATOM 195 CA ASP A 320 7.275 6.061 0.541 1.00 0.00 C ATOM 196 C ASP A 320 6.913 5.127 1.690 1.00 0.00 C ATOM 197 O ASP A 320 5.815 4.616 1.777 1.00 0.00 O ATOM 198 CB ASP A 320 6.008 6.724 -0.001 1.00 0.00 C ATOM 199 CG ASP A 320 6.387 7.763 -1.057 1.00 0.00 C ATOM 200 OD1 ASP A 320 7.557 8.102 -1.134 1.00 0.00 O ATOM 201 OD2 ASP A 320 5.501 8.203 -1.772 1.00 0.00 O ATOM 0 H ASP A 320 7.381 5.187 -1.400 1.00 0.00 H new ATOM 0 HA ASP A 320 7.958 6.834 0.891 1.00 0.00 H new ATOM 0 HB2 ASP A 320 5.349 5.972 -0.435 1.00 0.00 H new ATOM 0 HB3 ASP A 320 5.458 7.199 0.811 1.00 0.00 H new ATOM 206 N GLU A 321 7.850 4.886 2.555 1.00 0.00 N ATOM 207 CA GLU A 321 7.612 3.967 3.696 1.00 0.00 C ATOM 208 C GLU A 321 6.372 4.391 4.485 1.00 0.00 C ATOM 209 O GLU A 321 5.610 3.571 4.951 1.00 0.00 O ATOM 210 CB GLU A 321 8.825 4.026 4.619 1.00 0.00 C ATOM 211 CG GLU A 321 10.099 4.014 3.778 1.00 0.00 C ATOM 212 CD GLU A 321 11.306 3.740 4.675 1.00 0.00 C ATOM 213 OE1 GLU A 321 11.131 3.731 5.883 1.00 0.00 O ATOM 214 OE2 GLU A 321 12.385 3.545 4.141 1.00 0.00 O ATOM 0 H GLU A 321 8.785 5.292 2.520 1.00 0.00 H new ATOM 0 HA GLU A 321 7.456 2.958 3.316 1.00 0.00 H new ATOM 0 HB2 GLU A 321 8.788 4.927 5.231 1.00 0.00 H new ATOM 0 HB3 GLU A 321 8.818 3.177 5.302 1.00 0.00 H new ATOM 0 HG2 GLU A 321 10.028 3.250 3.004 1.00 0.00 H new ATOM 0 HG3 GLU A 321 10.220 4.971 3.271 1.00 0.00 H new ATOM 221 N ASP A 322 6.182 5.661 4.669 1.00 0.00 N ATOM 222 CA ASP A 322 5.015 6.132 5.465 1.00 0.00 C ATOM 223 C ASP A 322 3.707 6.051 4.671 1.00 0.00 C ATOM 224 O ASP A 322 2.641 6.008 5.253 1.00 0.00 O ATOM 225 CB ASP A 322 5.253 7.583 5.889 1.00 0.00 C ATOM 226 CG ASP A 322 6.440 7.645 6.852 1.00 0.00 C ATOM 227 OD1 ASP A 322 6.841 6.599 7.336 1.00 0.00 O ATOM 228 OD2 ASP A 322 6.925 8.739 7.092 1.00 0.00 O ATOM 0 H ASP A 322 6.784 6.399 4.303 1.00 0.00 H new ATOM 0 HA ASP A 322 4.919 5.483 6.335 1.00 0.00 H new ATOM 0 HB2 ASP A 322 5.449 8.201 5.013 1.00 0.00 H new ATOM 0 HB3 ASP A 322 4.360 7.984 6.369 1.00 0.00 H new ATOM 233 N ARG A 323 3.755 6.074 3.361 1.00 0.00 N ATOM 234 CA ARG A 323 2.475 6.047 2.586 1.00 0.00 C ATOM 235 C ARG A 323 2.230 4.695 1.909 1.00 0.00 C ATOM 236 O ARG A 323 1.127 4.420 1.483 1.00 0.00 O ATOM 237 CB ARG A 323 2.509 7.151 1.530 1.00 0.00 C ATOM 238 CG ARG A 323 2.853 8.483 2.201 1.00 0.00 C ATOM 239 CD ARG A 323 1.828 8.785 3.295 1.00 0.00 C ATOM 240 NE ARG A 323 1.813 10.249 3.570 1.00 0.00 N ATOM 241 CZ ARG A 323 0.944 10.747 4.408 1.00 0.00 C ATOM 242 NH1 ARG A 323 0.090 9.961 5.005 1.00 0.00 N ATOM 243 NH2 ARG A 323 0.931 12.029 4.649 1.00 0.00 N ATOM 0 H ARG A 323 4.608 6.110 2.803 1.00 0.00 H new ATOM 0 HA ARG A 323 1.657 6.209 3.288 1.00 0.00 H new ATOM 0 HB2 ARG A 323 3.248 6.915 0.764 1.00 0.00 H new ATOM 0 HB3 ARG A 323 1.543 7.221 1.030 1.00 0.00 H new ATOM 0 HG2 ARG A 323 3.854 8.438 2.629 1.00 0.00 H new ATOM 0 HG3 ARG A 323 2.858 9.284 1.462 1.00 0.00 H new ATOM 0 HD2 ARG A 323 0.838 8.453 2.983 1.00 0.00 H new ATOM 0 HD3 ARG A 323 2.077 8.236 4.203 1.00 0.00 H new ATOM 0 HE ARG A 323 2.481 10.862 3.104 1.00 0.00 H new ATOM 0 HH11 ARG A 323 0.102 8.959 4.817 1.00 0.00 H new ATOM 0 HH12 ARG A 323 -0.589 10.349 5.660 1.00 0.00 H new ATOM 0 HH21 ARG A 323 1.600 12.642 4.183 1.00 0.00 H new ATOM 0 HH22 ARG A 323 0.252 12.418 5.304 1.00 0.00 H new ATOM 257 N LEU A 324 3.213 3.847 1.782 1.00 0.00 N ATOM 258 CA LEU A 324 2.949 2.550 1.108 1.00 0.00 C ATOM 259 C LEU A 324 2.135 1.644 2.037 1.00 0.00 C ATOM 260 O LEU A 324 2.639 1.152 3.028 1.00 0.00 O ATOM 261 CB LEU A 324 4.290 1.895 0.787 1.00 0.00 C ATOM 262 CG LEU A 324 4.126 0.819 -0.285 1.00 0.00 C ATOM 263 CD1 LEU A 324 3.133 -0.246 0.178 1.00 0.00 C ATOM 264 CD2 LEU A 324 3.619 1.446 -1.583 1.00 0.00 C ATOM 0 H LEU A 324 4.168 3.993 2.109 1.00 0.00 H new ATOM 0 HA LEU A 324 2.382 2.709 0.190 1.00 0.00 H new ATOM 0 HB2 LEU A 324 4.996 2.651 0.444 1.00 0.00 H new ATOM 0 HB3 LEU A 324 4.710 1.453 1.691 1.00 0.00 H new ATOM 0 HG LEU A 324 5.097 0.355 -0.457 1.00 0.00 H new ATOM 0 HD11 LEU A 324 3.027 -1.006 -0.596 1.00 0.00 H new ATOM 0 HD12 LEU A 324 3.498 -0.710 1.094 1.00 0.00 H new ATOM 0 HD13 LEU A 324 2.165 0.217 0.367 1.00 0.00 H new ATOM 0 HD21 LEU A 324 3.505 0.671 -2.341 1.00 0.00 H new ATOM 0 HD22 LEU A 324 2.655 1.923 -1.404 1.00 0.00 H new ATOM 0 HD23 LEU A 324 4.334 2.191 -1.931 1.00 0.00 H new ATOM 276 N LEU A 325 0.884 1.407 1.719 1.00 0.00 N ATOM 277 CA LEU A 325 0.049 0.520 2.581 1.00 0.00 C ATOM 278 C LEU A 325 -0.181 -0.802 1.850 1.00 0.00 C ATOM 279 O LEU A 325 -0.534 -0.825 0.688 1.00 0.00 O ATOM 280 CB LEU A 325 -1.315 1.154 2.908 1.00 0.00 C ATOM 281 CG LEU A 325 -1.500 2.491 2.189 1.00 0.00 C ATOM 282 CD1 LEU A 325 -2.022 2.224 0.785 1.00 0.00 C ATOM 283 CD2 LEU A 325 -2.522 3.330 2.950 1.00 0.00 C ATOM 0 H LEU A 325 0.409 1.790 0.902 1.00 0.00 H new ATOM 0 HA LEU A 325 0.580 0.363 3.520 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -2.113 0.471 2.618 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -1.399 1.304 3.984 1.00 0.00 H new ATOM 0 HG LEU A 325 -0.550 3.023 2.140 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -2.158 3.170 0.261 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -1.305 1.608 0.241 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -2.977 1.702 0.845 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -2.659 4.285 2.443 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -3.473 2.799 2.987 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -2.165 3.506 3.965 1.00 0.00 H new ATOM 295 N LEU A 326 0.016 -1.904 2.517 1.00 0.00 N ATOM 296 CA LEU A 326 -0.192 -3.219 1.853 1.00 0.00 C ATOM 297 C LEU A 326 -1.589 -3.747 2.178 1.00 0.00 C ATOM 298 O LEU A 326 -1.965 -3.871 3.330 1.00 0.00 O ATOM 299 CB LEU A 326 0.868 -4.201 2.354 1.00 0.00 C ATOM 300 CG LEU A 326 0.519 -5.626 1.918 1.00 0.00 C ATOM 301 CD1 LEU A 326 1.780 -6.335 1.422 1.00 0.00 C ATOM 302 CD2 LEU A 326 -0.053 -6.393 3.114 1.00 0.00 C ATOM 0 H LEU A 326 0.312 -1.951 3.492 1.00 0.00 H new ATOM 0 HA LEU A 326 -0.103 -3.105 0.773 1.00 0.00 H new ATOM 0 HB2 LEU A 326 1.846 -3.922 1.962 1.00 0.00 H new ATOM 0 HB3 LEU A 326 0.935 -4.152 3.441 1.00 0.00 H new ATOM 0 HG LEU A 326 -0.217 -5.590 1.115 1.00 0.00 H new ATOM 0 HD11 LEU A 326 1.529 -7.349 1.112 1.00 0.00 H new ATOM 0 HD12 LEU A 326 2.195 -5.789 0.575 1.00 0.00 H new ATOM 0 HD13 LEU A 326 2.516 -6.373 2.225 1.00 0.00 H new ATOM 0 HD21 LEU A 326 -0.303 -7.409 2.809 1.00 0.00 H new ATOM 0 HD22 LEU A 326 0.688 -6.426 3.913 1.00 0.00 H new ATOM 0 HD23 LEU A 326 -0.951 -5.890 3.473 1.00 0.00 H new ATOM 314 N CYS A 327 -2.357 -4.060 1.161 1.00 0.00 N ATOM 315 CA CYS A 327 -3.736 -4.590 1.381 1.00 0.00 C ATOM 316 C CYS A 327 -3.641 -6.094 1.595 1.00 0.00 C ATOM 317 O CYS A 327 -3.146 -6.824 0.754 1.00 0.00 O ATOM 318 CB CYS A 327 -4.577 -4.291 0.139 1.00 0.00 C ATOM 319 SG CYS A 327 -5.974 -5.456 -0.005 1.00 0.00 S ATOM 0 H CYS A 327 -2.084 -3.970 0.183 1.00 0.00 H new ATOM 0 HA CYS A 327 -4.199 -4.125 2.251 1.00 0.00 H new ATOM 0 HB2 CYS A 327 -4.955 -3.270 0.189 1.00 0.00 H new ATOM 0 HB3 CYS A 327 -3.952 -4.356 -0.752 1.00 0.00 H new ATOM 0 HG CYS A 327 -6.828 -5.004 -0.874 1.00 0.00 H new ATOM 324 N ASP A 328 -4.108 -6.553 2.721 1.00 0.00 N ATOM 325 CA ASP A 328 -4.049 -8.007 3.028 1.00 0.00 C ATOM 326 C ASP A 328 -5.169 -8.747 2.298 1.00 0.00 C ATOM 327 O ASP A 328 -5.015 -9.884 1.896 1.00 0.00 O ATOM 328 CB ASP A 328 -4.208 -8.206 4.536 1.00 0.00 C ATOM 329 CG ASP A 328 -2.998 -7.613 5.263 1.00 0.00 C ATOM 330 OD1 ASP A 328 -1.986 -7.401 4.613 1.00 0.00 O ATOM 331 OD2 ASP A 328 -3.105 -7.380 6.454 1.00 0.00 O ATOM 0 H ASP A 328 -4.532 -5.977 3.448 1.00 0.00 H new ATOM 0 HA ASP A 328 -3.089 -8.405 2.698 1.00 0.00 H new ATOM 0 HB2 ASP A 328 -5.124 -7.726 4.882 1.00 0.00 H new ATOM 0 HB3 ASP A 328 -4.298 -9.268 4.765 1.00 0.00 H new ATOM 336 N GLY A 329 -6.300 -8.122 2.143 1.00 0.00 N ATOM 337 CA GLY A 329 -7.432 -8.800 1.462 1.00 0.00 C ATOM 338 C GLY A 329 -7.030 -9.208 0.045 1.00 0.00 C ATOM 339 O GLY A 329 -7.066 -10.369 -0.308 1.00 0.00 O ATOM 0 H GLY A 329 -6.489 -7.171 2.459 1.00 0.00 H new ATOM 0 HA2 GLY A 329 -7.732 -9.680 2.030 1.00 0.00 H new ATOM 0 HA3 GLY A 329 -8.295 -8.135 1.425 1.00 0.00 H new ATOM 343 N CYS A 330 -6.658 -8.266 -0.774 1.00 0.00 N ATOM 344 CA CYS A 330 -6.271 -8.615 -2.167 1.00 0.00 C ATOM 345 C CYS A 330 -5.130 -7.714 -2.662 1.00 0.00 C ATOM 346 O CYS A 330 -4.026 -8.170 -2.886 1.00 0.00 O ATOM 347 CB CYS A 330 -7.489 -8.490 -3.085 1.00 0.00 C ATOM 348 SG CYS A 330 -8.021 -6.764 -3.228 1.00 0.00 S ATOM 0 H CYS A 330 -6.605 -7.274 -0.541 1.00 0.00 H new ATOM 0 HA CYS A 330 -5.914 -9.645 -2.183 1.00 0.00 H new ATOM 0 HB2 CYS A 330 -7.246 -8.882 -4.073 1.00 0.00 H new ATOM 0 HB3 CYS A 330 -8.307 -9.095 -2.694 1.00 0.00 H new ATOM 0 HG CYS A 330 -7.973 -6.197 -2.059 1.00 0.00 H new ATOM 353 N ASP A 331 -5.388 -6.448 -2.848 1.00 0.00 N ATOM 354 CA ASP A 331 -4.332 -5.528 -3.343 1.00 0.00 C ATOM 355 C ASP A 331 -3.012 -5.842 -2.643 1.00 0.00 C ATOM 356 O ASP A 331 -2.977 -6.280 -1.511 1.00 0.00 O ATOM 357 CB ASP A 331 -4.748 -4.080 -3.059 1.00 0.00 C ATOM 358 CG ASP A 331 -5.391 -3.451 -4.301 1.00 0.00 C ATOM 359 OD1 ASP A 331 -5.632 -4.168 -5.259 1.00 0.00 O ATOM 360 OD2 ASP A 331 -5.632 -2.256 -4.272 1.00 0.00 O ATOM 0 H ASP A 331 -6.293 -6.011 -2.676 1.00 0.00 H new ATOM 0 HA ASP A 331 -4.203 -5.659 -4.417 1.00 0.00 H new ATOM 0 HB2 ASP A 331 -5.451 -4.054 -2.226 1.00 0.00 H new ATOM 0 HB3 ASP A 331 -3.877 -3.498 -2.759 1.00 0.00 H new ATOM 365 N ASP A 332 -1.931 -5.648 -3.332 1.00 0.00 N ATOM 366 CA ASP A 332 -0.600 -5.951 -2.753 1.00 0.00 C ATOM 367 C ASP A 332 -0.005 -4.707 -2.097 1.00 0.00 C ATOM 368 O ASP A 332 0.167 -4.649 -0.897 1.00 0.00 O ATOM 369 CB ASP A 332 0.312 -6.417 -3.884 1.00 0.00 C ATOM 370 CG ASP A 332 -0.080 -7.832 -4.313 1.00 0.00 C ATOM 371 OD1 ASP A 332 -0.902 -8.428 -3.636 1.00 0.00 O ATOM 372 OD2 ASP A 332 0.448 -8.295 -5.310 1.00 0.00 O ATOM 0 H ASP A 332 -1.912 -5.287 -4.286 1.00 0.00 H new ATOM 0 HA ASP A 332 -0.697 -6.725 -1.992 1.00 0.00 H new ATOM 0 HB2 ASP A 332 0.234 -5.735 -4.731 1.00 0.00 H new ATOM 0 HB3 ASP A 332 1.351 -6.401 -3.556 1.00 0.00 H new ATOM 377 N SER A 333 0.313 -3.708 -2.872 1.00 0.00 N ATOM 378 CA SER A 333 0.903 -2.475 -2.286 1.00 0.00 C ATOM 379 C SER A 333 0.275 -1.247 -2.926 1.00 0.00 C ATOM 380 O SER A 333 0.028 -1.207 -4.115 1.00 0.00 O ATOM 381 CB SER A 333 2.406 -2.464 -2.526 1.00 0.00 C ATOM 382 OG SER A 333 2.855 -1.120 -2.628 1.00 0.00 O ATOM 0 H SER A 333 0.190 -3.693 -3.884 1.00 0.00 H new ATOM 0 HA SER A 333 0.707 -2.459 -1.214 1.00 0.00 H new ATOM 0 HB2 SER A 333 2.920 -2.970 -1.709 1.00 0.00 H new ATOM 0 HB3 SER A 333 2.644 -3.009 -3.439 1.00 0.00 H new ATOM 0 HG SER A 333 3.799 -1.070 -2.368 1.00 0.00 H new ATOM 388 N TYR A 334 0.001 -0.249 -2.139 1.00 0.00 N ATOM 389 CA TYR A 334 -0.627 0.978 -2.687 1.00 0.00 C ATOM 390 C TYR A 334 -0.241 2.181 -1.826 1.00 0.00 C ATOM 391 O TYR A 334 0.172 2.039 -0.693 1.00 0.00 O ATOM 392 CB TYR A 334 -2.154 0.808 -2.669 1.00 0.00 C ATOM 393 CG TYR A 334 -2.582 -0.087 -3.810 1.00 0.00 C ATOM 394 CD1 TYR A 334 -2.469 -1.480 -3.703 1.00 0.00 C ATOM 395 CD2 TYR A 334 -3.075 0.485 -4.988 1.00 0.00 C ATOM 396 CE1 TYR A 334 -2.848 -2.299 -4.775 1.00 0.00 C ATOM 397 CE2 TYR A 334 -3.460 -0.334 -6.056 1.00 0.00 C ATOM 398 CZ TYR A 334 -3.346 -1.725 -5.951 1.00 0.00 C ATOM 399 OH TYR A 334 -3.719 -2.531 -7.007 1.00 0.00 O ATOM 0 H TYR A 334 0.186 -0.231 -1.136 1.00 0.00 H new ATOM 0 HA TYR A 334 -0.283 1.141 -3.708 1.00 0.00 H new ATOM 0 HB2 TYR A 334 -2.470 0.378 -1.719 1.00 0.00 H new ATOM 0 HB3 TYR A 334 -2.639 1.780 -2.756 1.00 0.00 H new ATOM 0 HD1 TYR A 334 -2.090 -1.922 -2.794 1.00 0.00 H new ATOM 0 HD2 TYR A 334 -3.158 1.558 -5.073 1.00 0.00 H new ATOM 0 HE1 TYR A 334 -2.756 -3.372 -4.694 1.00 0.00 H new ATOM 0 HE2 TYR A 334 -3.846 0.108 -6.963 1.00 0.00 H new ATOM 0 HH TYR A 334 -4.361 -3.203 -6.695 1.00 0.00 H new ATOM 409 N HIS A 335 -0.387 3.363 -2.349 1.00 0.00 N ATOM 410 CA HIS A 335 -0.061 4.577 -1.560 1.00 0.00 C ATOM 411 C HIS A 335 -1.368 5.213 -1.096 1.00 0.00 C ATOM 412 O HIS A 335 -2.374 5.143 -1.772 1.00 0.00 O ATOM 413 CB HIS A 335 0.670 5.589 -2.433 1.00 0.00 C ATOM 414 CG HIS A 335 2.117 5.227 -2.566 1.00 0.00 C ATOM 415 ND1 HIS A 335 2.714 5.011 -3.800 1.00 0.00 N ATOM 416 CD2 HIS A 335 3.103 5.026 -1.630 1.00 0.00 C ATOM 417 CE1 HIS A 335 4.001 4.690 -3.571 1.00 0.00 C ATOM 418 NE2 HIS A 335 4.286 4.690 -2.269 1.00 0.00 N ATOM 0 H HIS A 335 -0.721 3.541 -3.296 1.00 0.00 H new ATOM 0 HA HIS A 335 0.569 4.299 -0.715 1.00 0.00 H new ATOM 0 HB2 HIS A 335 0.208 5.627 -3.419 1.00 0.00 H new ATOM 0 HB3 HIS A 335 0.578 6.585 -1.999 1.00 0.00 H new ATOM 0 HD2 HIS A 335 2.976 5.116 -0.561 1.00 0.00 H new ATOM 0 HE1 HIS A 335 4.716 4.460 -4.348 1.00 0.00 H new ATOM 0 HE2 HIS A 335 5.186 4.486 -1.834 1.00 0.00 H new ATOM 426 N THR A 336 -1.370 5.842 0.041 1.00 0.00 N ATOM 427 CA THR A 336 -2.624 6.481 0.515 1.00 0.00 C ATOM 428 C THR A 336 -3.131 7.454 -0.556 1.00 0.00 C ATOM 429 O THR A 336 -4.320 7.632 -0.733 1.00 0.00 O ATOM 430 CB THR A 336 -2.357 7.245 1.822 1.00 0.00 C ATOM 431 OG1 THR A 336 -3.593 7.636 2.394 1.00 0.00 O ATOM 432 CG2 THR A 336 -1.509 8.489 1.546 1.00 0.00 C ATOM 0 H THR A 336 -0.565 5.941 0.659 1.00 0.00 H new ATOM 0 HA THR A 336 -3.376 5.714 0.698 1.00 0.00 H new ATOM 0 HB THR A 336 -1.817 6.595 2.510 1.00 0.00 H new ATOM 0 HG1 THR A 336 -3.428 8.122 3.229 1.00 0.00 H new ATOM 0 HG21 THR A 336 -1.328 9.020 2.480 1.00 0.00 H new ATOM 0 HG22 THR A 336 -0.557 8.190 1.108 1.00 0.00 H new ATOM 0 HG23 THR A 336 -2.038 9.143 0.853 1.00 0.00 H new ATOM 440 N PHE A 337 -2.238 8.099 -1.263 1.00 0.00 N ATOM 441 CA PHE A 337 -2.669 9.077 -2.304 1.00 0.00 C ATOM 442 C PHE A 337 -2.968 8.385 -3.640 1.00 0.00 C ATOM 443 O PHE A 337 -3.713 8.899 -4.450 1.00 0.00 O ATOM 444 CB PHE A 337 -1.572 10.127 -2.505 1.00 0.00 C ATOM 445 CG PHE A 337 -0.218 9.461 -2.607 1.00 0.00 C ATOM 446 CD1 PHE A 337 0.255 9.011 -3.848 1.00 0.00 C ATOM 447 CD2 PHE A 337 0.572 9.309 -1.461 1.00 0.00 C ATOM 448 CE1 PHE A 337 1.518 8.406 -3.937 1.00 0.00 C ATOM 449 CE2 PHE A 337 1.832 8.706 -1.552 1.00 0.00 C ATOM 450 CZ PHE A 337 2.304 8.254 -2.790 1.00 0.00 C ATOM 0 H PHE A 337 -1.229 7.990 -1.163 1.00 0.00 H new ATOM 0 HA PHE A 337 -3.586 9.554 -1.959 1.00 0.00 H new ATOM 0 HB2 PHE A 337 -1.771 10.702 -3.410 1.00 0.00 H new ATOM 0 HB3 PHE A 337 -1.576 10.831 -1.673 1.00 0.00 H new ATOM 0 HD1 PHE A 337 -0.352 9.130 -4.734 1.00 0.00 H new ATOM 0 HD2 PHE A 337 0.209 9.657 -0.506 1.00 0.00 H new ATOM 0 HE1 PHE A 337 1.883 8.058 -4.892 1.00 0.00 H new ATOM 0 HE2 PHE A 337 2.440 8.589 -0.667 1.00 0.00 H new ATOM 0 HZ PHE A 337 3.276 7.788 -2.860 1.00 0.00 H new ATOM 460 N CYS A 338 -2.401 7.241 -3.892 1.00 0.00 N ATOM 461 CA CYS A 338 -2.671 6.558 -5.187 1.00 0.00 C ATOM 462 C CYS A 338 -3.995 5.804 -5.101 1.00 0.00 C ATOM 463 O CYS A 338 -4.429 5.176 -6.046 1.00 0.00 O ATOM 464 CB CYS A 338 -1.549 5.572 -5.473 1.00 0.00 C ATOM 465 SG CYS A 338 -0.011 6.477 -5.735 1.00 0.00 S ATOM 0 H CYS A 338 -1.766 6.751 -3.262 1.00 0.00 H new ATOM 0 HA CYS A 338 -2.727 7.298 -5.986 1.00 0.00 H new ATOM 0 HB2 CYS A 338 -1.438 4.878 -4.640 1.00 0.00 H new ATOM 0 HB3 CYS A 338 -1.789 4.977 -6.354 1.00 0.00 H new ATOM 0 HG CYS A 338 0.099 7.414 -4.841 1.00 0.00 H new ATOM 470 N LEU A 339 -4.627 5.847 -3.966 1.00 0.00 N ATOM 471 CA LEU A 339 -5.909 5.120 -3.797 1.00 0.00 C ATOM 472 C LEU A 339 -7.091 6.081 -3.949 1.00 0.00 C ATOM 473 O LEU A 339 -7.515 6.413 -5.037 1.00 0.00 O ATOM 474 CB LEU A 339 -5.919 4.511 -2.397 1.00 0.00 C ATOM 475 CG LEU A 339 -5.287 3.127 -2.449 1.00 0.00 C ATOM 476 CD1 LEU A 339 -4.598 2.842 -1.122 1.00 0.00 C ATOM 477 CD2 LEU A 339 -6.375 2.086 -2.693 1.00 0.00 C ATOM 0 H LEU A 339 -4.308 6.358 -3.143 1.00 0.00 H new ATOM 0 HA LEU A 339 -6.001 4.344 -4.557 1.00 0.00 H new ATOM 0 HB2 LEU A 339 -5.369 5.149 -1.706 1.00 0.00 H new ATOM 0 HB3 LEU A 339 -6.941 4.444 -2.024 1.00 0.00 H new ATOM 0 HG LEU A 339 -4.556 3.084 -3.256 1.00 0.00 H new ATOM 0 HD11 LEU A 339 -4.143 1.852 -1.153 1.00 0.00 H new ATOM 0 HD12 LEU A 339 -3.826 3.590 -0.945 1.00 0.00 H new ATOM 0 HD13 LEU A 339 -5.331 2.879 -0.316 1.00 0.00 H new ATOM 0 HD21 LEU A 339 -5.927 1.093 -2.731 1.00 0.00 H new ATOM 0 HD22 LEU A 339 -7.104 2.124 -1.883 1.00 0.00 H new ATOM 0 HD23 LEU A 339 -6.873 2.296 -3.640 1.00 0.00 H new ATOM 489 N ILE A 340 -7.608 6.527 -2.846 1.00 0.00 N ATOM 490 CA ILE A 340 -8.752 7.474 -2.838 1.00 0.00 C ATOM 491 C ILE A 340 -8.280 8.674 -2.019 1.00 0.00 C ATOM 492 O ILE A 340 -7.207 8.597 -1.456 1.00 0.00 O ATOM 493 CB ILE A 340 -9.950 6.773 -2.171 1.00 0.00 C ATOM 494 CG1 ILE A 340 -10.033 7.181 -0.698 1.00 0.00 C ATOM 495 CG2 ILE A 340 -9.756 5.259 -2.254 1.00 0.00 C ATOM 496 CD1 ILE A 340 -11.042 6.285 0.021 1.00 0.00 C ATOM 0 H ILE A 340 -7.274 6.266 -1.918 1.00 0.00 H new ATOM 0 HA ILE A 340 -9.063 7.791 -3.833 1.00 0.00 H new ATOM 0 HB ILE A 340 -10.867 7.063 -2.683 1.00 0.00 H new ATOM 0 HG12 ILE A 340 -9.053 7.093 -0.229 1.00 0.00 H new ATOM 0 HG13 ILE A 340 -10.333 8.225 -0.615 1.00 0.00 H new ATOM 0 HG21 ILE A 340 -10.601 4.757 -1.783 1.00 0.00 H new ATOM 0 HG22 ILE A 340 -9.691 4.957 -3.299 1.00 0.00 H new ATOM 0 HG23 ILE A 340 -8.837 4.981 -1.739 1.00 0.00 H new ATOM 0 HD11 ILE A 340 -11.102 6.574 1.070 1.00 0.00 H new ATOM 0 HD12 ILE A 340 -12.022 6.396 -0.443 1.00 0.00 H new ATOM 0 HD13 ILE A 340 -10.722 5.246 -0.051 1.00 0.00 H new ATOM 508 N PRO A 341 -9.021 9.766 -1.927 1.00 0.00 N ATOM 509 CA PRO A 341 -8.582 10.934 -1.131 1.00 0.00 C ATOM 510 C PRO A 341 -7.601 10.485 -0.035 1.00 0.00 C ATOM 511 O PRO A 341 -7.963 9.721 0.837 1.00 0.00 O ATOM 512 CB PRO A 341 -9.904 11.432 -0.557 1.00 0.00 C ATOM 513 CG PRO A 341 -10.929 11.119 -1.615 1.00 0.00 C ATOM 514 CD PRO A 341 -10.327 10.043 -2.541 1.00 0.00 C ATOM 0 HA PRO A 341 -8.048 11.701 -1.691 1.00 0.00 H new ATOM 0 HB2 PRO A 341 -10.140 10.932 0.382 1.00 0.00 H new ATOM 0 HB3 PRO A 341 -9.866 12.501 -0.348 1.00 0.00 H new ATOM 0 HG2 PRO A 341 -11.852 10.760 -1.160 1.00 0.00 H new ATOM 0 HG3 PRO A 341 -11.181 12.015 -2.182 1.00 0.00 H new ATOM 0 HD2 PRO A 341 -10.951 9.150 -2.580 1.00 0.00 H new ATOM 0 HD3 PRO A 341 -10.223 10.404 -3.564 1.00 0.00 H new ATOM 522 N PRO A 342 -6.347 10.873 -0.119 1.00 0.00 N ATOM 523 CA PRO A 342 -5.312 10.407 0.833 1.00 0.00 C ATOM 524 C PRO A 342 -5.834 10.202 2.253 1.00 0.00 C ATOM 525 O PRO A 342 -6.490 11.052 2.821 1.00 0.00 O ATOM 526 CB PRO A 342 -4.267 11.514 0.794 1.00 0.00 C ATOM 527 CG PRO A 342 -4.372 12.123 -0.567 1.00 0.00 C ATOM 528 CD PRO A 342 -5.771 11.804 -1.109 1.00 0.00 C ATOM 0 HA PRO A 342 -4.929 9.427 0.550 1.00 0.00 H new ATOM 0 HB2 PRO A 342 -4.454 12.256 1.570 1.00 0.00 H new ATOM 0 HB3 PRO A 342 -3.268 11.115 0.968 1.00 0.00 H new ATOM 0 HG2 PRO A 342 -4.217 13.201 -0.518 1.00 0.00 H new ATOM 0 HG3 PRO A 342 -3.604 11.720 -1.227 1.00 0.00 H new ATOM 0 HD2 PRO A 342 -6.375 12.706 -1.204 1.00 0.00 H new ATOM 0 HD3 PRO A 342 -5.719 11.349 -2.098 1.00 0.00 H new ATOM 536 N LEU A 343 -5.523 9.072 2.832 1.00 0.00 N ATOM 537 CA LEU A 343 -5.971 8.794 4.221 1.00 0.00 C ATOM 538 C LEU A 343 -5.121 9.618 5.187 1.00 0.00 C ATOM 539 O LEU A 343 -4.064 10.100 4.836 1.00 0.00 O ATOM 540 CB LEU A 343 -5.796 7.305 4.527 1.00 0.00 C ATOM 541 CG LEU A 343 -6.864 6.489 3.793 1.00 0.00 C ATOM 542 CD1 LEU A 343 -6.872 6.847 2.307 1.00 0.00 C ATOM 543 CD2 LEU A 343 -6.551 5.001 3.949 1.00 0.00 C ATOM 0 H LEU A 343 -4.976 8.329 2.398 1.00 0.00 H new ATOM 0 HA LEU A 343 -7.022 9.061 4.332 1.00 0.00 H new ATOM 0 HB2 LEU A 343 -4.802 6.977 4.221 1.00 0.00 H new ATOM 0 HB3 LEU A 343 -5.871 7.135 5.601 1.00 0.00 H new ATOM 0 HG LEU A 343 -7.842 6.714 4.219 1.00 0.00 H new ATOM 0 HD11 LEU A 343 -7.635 6.261 1.796 1.00 0.00 H new ATOM 0 HD12 LEU A 343 -7.091 7.908 2.190 1.00 0.00 H new ATOM 0 HD13 LEU A 343 -5.896 6.628 1.875 1.00 0.00 H new ATOM 0 HD21 LEU A 343 -7.308 4.414 3.429 1.00 0.00 H new ATOM 0 HD22 LEU A 343 -5.570 4.789 3.523 1.00 0.00 H new ATOM 0 HD23 LEU A 343 -6.552 4.738 5.007 1.00 0.00 H new ATOM 555 N HIS A 344 -5.571 9.791 6.398 1.00 0.00 N ATOM 556 CA HIS A 344 -4.775 10.591 7.368 1.00 0.00 C ATOM 557 C HIS A 344 -3.424 9.917 7.587 1.00 0.00 C ATOM 558 O HIS A 344 -2.400 10.566 7.672 1.00 0.00 O ATOM 559 CB HIS A 344 -5.520 10.678 8.699 1.00 0.00 C ATOM 560 CG HIS A 344 -4.607 11.265 9.738 1.00 0.00 C ATOM 561 ND1 HIS A 344 -4.147 10.526 10.820 1.00 0.00 N ATOM 562 CD2 HIS A 344 -4.047 12.512 9.869 1.00 0.00 C ATOM 563 CE1 HIS A 344 -3.347 11.329 11.547 1.00 0.00 C ATOM 564 NE2 HIS A 344 -3.255 12.547 11.010 1.00 0.00 N ATOM 0 H HIS A 344 -6.449 9.416 6.756 1.00 0.00 H new ATOM 0 HA HIS A 344 -4.626 11.596 6.973 1.00 0.00 H new ATOM 0 HB2 HIS A 344 -6.412 11.295 8.591 1.00 0.00 H new ATOM 0 HB3 HIS A 344 -5.854 9.687 9.008 1.00 0.00 H new ATOM 0 HD2 HIS A 344 -4.199 13.338 9.190 1.00 0.00 H new ATOM 0 HE1 HIS A 344 -2.843 11.025 12.452 1.00 0.00 H new ATOM 0 HE2 HIS A 344 -2.716 13.338 11.363 1.00 0.00 H new ATOM 573 N ASP A 345 -3.410 8.619 7.669 1.00 0.00 N ATOM 574 CA ASP A 345 -2.121 7.907 7.874 1.00 0.00 C ATOM 575 C ASP A 345 -2.281 6.440 7.481 1.00 0.00 C ATOM 576 O ASP A 345 -3.358 5.993 7.144 1.00 0.00 O ATOM 577 CB ASP A 345 -1.702 7.997 9.342 1.00 0.00 C ATOM 578 CG ASP A 345 -0.217 7.656 9.470 1.00 0.00 C ATOM 579 OD1 ASP A 345 0.420 7.468 8.445 1.00 0.00 O ATOM 580 OD2 ASP A 345 0.259 7.585 10.589 1.00 0.00 O ATOM 0 H ASP A 345 -4.233 8.021 7.603 1.00 0.00 H new ATOM 0 HA ASP A 345 -1.355 8.372 7.254 1.00 0.00 H new ATOM 0 HB2 ASP A 345 -1.890 9.000 9.724 1.00 0.00 H new ATOM 0 HB3 ASP A 345 -2.297 7.310 9.944 1.00 0.00 H new ATOM 585 N VAL A 346 -1.215 5.689 7.517 1.00 0.00 N ATOM 586 CA VAL A 346 -1.298 4.252 7.142 1.00 0.00 C ATOM 587 C VAL A 346 -1.993 3.461 8.268 1.00 0.00 C ATOM 588 O VAL A 346 -1.474 3.370 9.363 1.00 0.00 O ATOM 589 CB VAL A 346 0.118 3.705 6.949 1.00 0.00 C ATOM 590 CG1 VAL A 346 0.609 4.039 5.540 1.00 0.00 C ATOM 591 CG2 VAL A 346 1.055 4.341 7.979 1.00 0.00 C ATOM 0 H VAL A 346 -0.287 6.011 7.791 1.00 0.00 H new ATOM 0 HA VAL A 346 -1.869 4.149 6.219 1.00 0.00 H new ATOM 0 HB VAL A 346 0.109 2.623 7.083 1.00 0.00 H new ATOM 0 HG11 VAL A 346 1.618 3.649 5.404 1.00 0.00 H new ATOM 0 HG12 VAL A 346 -0.057 3.586 4.806 1.00 0.00 H new ATOM 0 HG13 VAL A 346 0.617 5.120 5.404 1.00 0.00 H new ATOM 0 HG21 VAL A 346 2.064 3.952 7.842 1.00 0.00 H new ATOM 0 HG22 VAL A 346 1.062 5.423 7.845 1.00 0.00 H new ATOM 0 HG23 VAL A 346 0.707 4.102 8.984 1.00 0.00 H new ATOM 601 N PRO A 347 -3.150 2.887 8.012 1.00 0.00 N ATOM 602 CA PRO A 347 -3.896 2.094 9.038 1.00 0.00 C ATOM 603 C PRO A 347 -2.992 1.114 9.801 1.00 0.00 C ATOM 604 O PRO A 347 -1.939 0.729 9.333 1.00 0.00 O ATOM 605 CB PRO A 347 -4.937 1.339 8.219 1.00 0.00 C ATOM 606 CG PRO A 347 -5.194 2.205 7.030 1.00 0.00 C ATOM 607 CD PRO A 347 -3.885 2.930 6.732 1.00 0.00 C ATOM 0 HA PRO A 347 -4.325 2.734 9.809 1.00 0.00 H new ATOM 0 HB2 PRO A 347 -4.569 0.358 7.920 1.00 0.00 H new ATOM 0 HB3 PRO A 347 -5.849 1.176 8.793 1.00 0.00 H new ATOM 0 HG2 PRO A 347 -5.510 1.607 6.175 1.00 0.00 H new ATOM 0 HG3 PRO A 347 -5.994 2.917 7.234 1.00 0.00 H new ATOM 0 HD2 PRO A 347 -3.328 2.436 5.936 1.00 0.00 H new ATOM 0 HD3 PRO A 347 -4.062 3.956 6.408 1.00 0.00 H new ATOM 615 N LYS A 348 -3.397 0.729 10.983 1.00 0.00 N ATOM 616 CA LYS A 348 -2.568 -0.197 11.809 1.00 0.00 C ATOM 617 C LYS A 348 -2.739 -1.654 11.361 1.00 0.00 C ATOM 618 O LYS A 348 -2.529 -2.568 12.133 1.00 0.00 O ATOM 619 CB LYS A 348 -2.997 -0.068 13.270 1.00 0.00 C ATOM 620 CG LYS A 348 -2.711 1.352 13.763 1.00 0.00 C ATOM 621 CD LYS A 348 -3.032 1.448 15.255 1.00 0.00 C ATOM 622 CE LYS A 348 -2.868 2.896 15.721 1.00 0.00 C ATOM 623 NZ LYS A 348 -1.447 3.312 15.563 1.00 0.00 N ATOM 0 H LYS A 348 -4.274 1.019 11.415 1.00 0.00 H new ATOM 0 HA LYS A 348 -1.519 0.074 11.687 1.00 0.00 H new ATOM 0 HB2 LYS A 348 -4.059 -0.292 13.369 1.00 0.00 H new ATOM 0 HB3 LYS A 348 -2.460 -0.792 13.883 1.00 0.00 H new ATOM 0 HG2 LYS A 348 -1.665 1.605 13.588 1.00 0.00 H new ATOM 0 HG3 LYS A 348 -3.311 2.070 13.204 1.00 0.00 H new ATOM 0 HD2 LYS A 348 -4.051 1.108 15.441 1.00 0.00 H new ATOM 0 HD3 LYS A 348 -2.369 0.795 15.823 1.00 0.00 H new ATOM 0 HE2 LYS A 348 -3.516 3.552 15.140 1.00 0.00 H new ATOM 0 HE3 LYS A 348 -3.172 2.990 16.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 348 -1.274 4.175 16.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 348 -0.823 2.552 15.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 348 -1.250 3.499 14.559 1.00 0.00 H new ATOM 637 N GLY A 349 -3.103 -1.886 10.128 1.00 0.00 N ATOM 638 CA GLY A 349 -3.266 -3.295 9.653 1.00 0.00 C ATOM 639 C GLY A 349 -4.751 -3.654 9.533 1.00 0.00 C ATOM 640 O GLY A 349 -5.099 -4.713 9.054 1.00 0.00 O ATOM 0 H GLY A 349 -3.294 -1.166 9.431 1.00 0.00 H new ATOM 0 HA2 GLY A 349 -2.777 -3.418 8.687 1.00 0.00 H new ATOM 0 HA3 GLY A 349 -2.776 -3.978 10.347 1.00 0.00 H new ATOM 644 N ASP A 350 -5.629 -2.790 9.967 1.00 0.00 N ATOM 645 CA ASP A 350 -7.086 -3.104 9.882 1.00 0.00 C ATOM 646 C ASP A 350 -7.728 -2.354 8.709 1.00 0.00 C ATOM 647 O ASP A 350 -8.730 -1.686 8.868 1.00 0.00 O ATOM 648 CB ASP A 350 -7.771 -2.684 11.186 1.00 0.00 C ATOM 649 CG ASP A 350 -7.265 -3.560 12.332 1.00 0.00 C ATOM 650 OD1 ASP A 350 -6.631 -4.563 12.050 1.00 0.00 O ATOM 651 OD2 ASP A 350 -7.521 -3.213 13.474 1.00 0.00 O ATOM 0 H ASP A 350 -5.402 -1.883 10.375 1.00 0.00 H new ATOM 0 HA ASP A 350 -7.207 -4.176 9.724 1.00 0.00 H new ATOM 0 HB2 ASP A 350 -7.563 -1.635 11.397 1.00 0.00 H new ATOM 0 HB3 ASP A 350 -8.852 -2.782 11.089 1.00 0.00 H new ATOM 656 N TRP A 351 -7.165 -2.453 7.535 1.00 0.00 N ATOM 657 CA TRP A 351 -7.758 -1.736 6.368 1.00 0.00 C ATOM 658 C TRP A 351 -7.661 -2.596 5.111 1.00 0.00 C ATOM 659 O TRP A 351 -6.845 -3.490 5.011 1.00 0.00 O ATOM 660 CB TRP A 351 -7.002 -0.433 6.141 1.00 0.00 C ATOM 661 CG TRP A 351 -7.056 -0.049 4.694 1.00 0.00 C ATOM 662 CD1 TRP A 351 -7.991 0.747 4.126 1.00 0.00 C ATOM 663 CD2 TRP A 351 -6.137 -0.420 3.628 1.00 0.00 C ATOM 664 NE1 TRP A 351 -7.701 0.888 2.779 1.00 0.00 N ATOM 665 CE2 TRP A 351 -6.562 0.186 2.426 1.00 0.00 C ATOM 666 CE3 TRP A 351 -4.984 -1.216 3.593 1.00 0.00 C ATOM 667 CZ2 TRP A 351 -5.861 0.005 1.230 1.00 0.00 C ATOM 668 CZ3 TRP A 351 -4.279 -1.400 2.397 1.00 0.00 C ATOM 669 CH2 TRP A 351 -4.715 -0.788 1.218 1.00 0.00 C ATOM 0 H TRP A 351 -6.325 -2.996 7.333 1.00 0.00 H new ATOM 0 HA TRP A 351 -8.808 -1.529 6.577 1.00 0.00 H new ATOM 0 HB2 TRP A 351 -7.436 0.359 6.751 1.00 0.00 H new ATOM 0 HB3 TRP A 351 -5.965 -0.546 6.456 1.00 0.00 H new ATOM 0 HD1 TRP A 351 -8.827 1.199 4.639 1.00 0.00 H new ATOM 0 HE1 TRP A 351 -8.258 1.441 2.128 1.00 0.00 H new ATOM 0 HE3 TRP A 351 -4.636 -1.692 4.498 1.00 0.00 H new ATOM 0 HZ2 TRP A 351 -6.205 0.477 0.321 1.00 0.00 H new ATOM 0 HZ3 TRP A 351 -3.393 -2.018 2.385 1.00 0.00 H new ATOM 0 HH2 TRP A 351 -4.165 -0.930 0.300 1.00 0.00 H new ATOM 680 N ARG A 352 -8.495 -2.320 4.151 1.00 0.00 N ATOM 681 CA ARG A 352 -8.475 -3.093 2.886 1.00 0.00 C ATOM 682 C ARG A 352 -8.639 -2.124 1.712 1.00 0.00 C ATOM 683 O ARG A 352 -9.150 -1.032 1.869 1.00 0.00 O ATOM 684 CB ARG A 352 -9.625 -4.097 2.898 1.00 0.00 C ATOM 685 CG ARG A 352 -9.419 -5.097 4.034 1.00 0.00 C ATOM 686 CD ARG A 352 -10.478 -6.193 3.932 1.00 0.00 C ATOM 687 NE ARG A 352 -10.163 -7.082 2.780 1.00 0.00 N ATOM 688 CZ ARG A 352 -11.002 -8.021 2.434 1.00 0.00 C ATOM 689 NH1 ARG A 352 -12.114 -8.180 3.097 1.00 0.00 N ATOM 690 NH2 ARG A 352 -10.727 -8.801 1.424 1.00 0.00 N ATOM 0 H ARG A 352 -9.198 -1.582 4.192 1.00 0.00 H new ATOM 0 HA ARG A 352 -7.531 -3.629 2.784 1.00 0.00 H new ATOM 0 HB2 ARG A 352 -10.574 -3.577 3.025 1.00 0.00 H new ATOM 0 HB3 ARG A 352 -9.674 -4.621 1.943 1.00 0.00 H new ATOM 0 HG2 ARG A 352 -8.421 -5.532 3.976 1.00 0.00 H new ATOM 0 HG3 ARG A 352 -9.492 -4.592 4.997 1.00 0.00 H new ATOM 0 HD2 ARG A 352 -10.507 -6.772 4.855 1.00 0.00 H new ATOM 0 HD3 ARG A 352 -11.465 -5.749 3.803 1.00 0.00 H new ATOM 0 HE ARG A 352 -9.293 -6.958 2.262 1.00 0.00 H new ATOM 0 HH11 ARG A 352 -12.329 -7.571 3.886 1.00 0.00 H new ATOM 0 HH12 ARG A 352 -12.769 -8.914 2.826 1.00 0.00 H new ATOM 0 HH21 ARG A 352 -9.857 -8.677 0.906 1.00 0.00 H new ATOM 0 HH22 ARG A 352 -11.382 -9.535 1.153 1.00 0.00 H new ATOM 704 N CYS A 353 -8.207 -2.499 0.538 1.00 0.00 N ATOM 705 CA CYS A 353 -8.341 -1.580 -0.626 1.00 0.00 C ATOM 706 C CYS A 353 -9.728 -1.762 -1.265 1.00 0.00 C ATOM 707 O CYS A 353 -10.452 -2.671 -0.917 1.00 0.00 O ATOM 708 CB CYS A 353 -7.250 -1.892 -1.648 1.00 0.00 C ATOM 709 SG CYS A 353 -7.812 -3.216 -2.733 1.00 0.00 S ATOM 0 H CYS A 353 -7.769 -3.398 0.336 1.00 0.00 H new ATOM 0 HA CYS A 353 -8.234 -0.548 -0.293 1.00 0.00 H new ATOM 0 HB2 CYS A 353 -7.017 -1.002 -2.232 1.00 0.00 H new ATOM 0 HB3 CYS A 353 -6.333 -2.188 -1.139 1.00 0.00 H new ATOM 0 HG CYS A 353 -7.874 -2.778 -3.956 1.00 0.00 H new ATOM 714 N PRO A 354 -10.116 -0.901 -2.179 1.00 0.00 N ATOM 715 CA PRO A 354 -11.457 -0.989 -2.835 1.00 0.00 C ATOM 716 C PRO A 354 -11.636 -2.270 -3.655 1.00 0.00 C ATOM 717 O PRO A 354 -12.735 -2.764 -3.821 1.00 0.00 O ATOM 718 CB PRO A 354 -11.517 0.242 -3.753 1.00 0.00 C ATOM 719 CG PRO A 354 -10.409 1.139 -3.306 1.00 0.00 C ATOM 720 CD PRO A 354 -9.337 0.232 -2.713 1.00 0.00 C ATOM 0 HA PRO A 354 -12.252 -1.014 -2.090 1.00 0.00 H new ATOM 0 HB2 PRO A 354 -11.392 -0.043 -4.798 1.00 0.00 H new ATOM 0 HB3 PRO A 354 -12.482 0.743 -3.673 1.00 0.00 H new ATOM 0 HG2 PRO A 354 -10.012 1.714 -4.143 1.00 0.00 H new ATOM 0 HG3 PRO A 354 -10.764 1.856 -2.566 1.00 0.00 H new ATOM 0 HD2 PRO A 354 -8.620 -0.092 -3.468 1.00 0.00 H new ATOM 0 HD3 PRO A 354 -8.770 0.736 -1.930 1.00 0.00 H new ATOM 823 N ALA B 363 -3.805 -1.763 7.507 1.00 0.00 N ATOM 824 CA ALA B 363 -2.791 -1.719 6.418 1.00 0.00 C ATOM 825 C ALA B 363 -1.401 -1.886 7.016 1.00 0.00 C ATOM 826 O ALA B 363 -1.152 -1.518 8.147 1.00 0.00 O ATOM 827 CB ALA B 363 -2.868 -0.372 5.694 1.00 0.00 C ATOM 0 HA ALA B 363 -2.988 -2.524 5.710 1.00 0.00 H new ATOM 0 HB1 ALA B 363 -2.124 -0.344 4.898 1.00 0.00 H new ATOM 0 HB2 ALA B 363 -3.863 -0.245 5.266 1.00 0.00 H new ATOM 0 HB3 ALA B 363 -2.672 0.433 6.402 1.00 0.00 H new ATOM 835 N ARG B 364 -0.492 -2.432 6.258 1.00 0.00 N ATOM 836 CA ARG B 364 0.891 -2.620 6.774 1.00 0.00 C ATOM 837 C ARG B 364 1.841 -1.723 5.977 1.00 0.00 C ATOM 838 O ARG B 364 1.738 -1.602 4.772 1.00 0.00 O ATOM 839 CB ARG B 364 1.271 -4.094 6.630 1.00 0.00 C ATOM 840 CG ARG B 364 0.444 -4.913 7.622 1.00 0.00 C ATOM 841 CD ARG B 364 0.385 -6.370 7.167 1.00 0.00 C ATOM 842 NE ARG B 364 1.738 -6.984 7.270 1.00 0.00 N ATOM 843 CZ ARG B 364 2.046 -8.009 6.525 1.00 0.00 C ATOM 844 NH1 ARG B 364 1.168 -8.496 5.689 1.00 0.00 N ATOM 845 NH2 ARG B 364 3.230 -8.550 6.614 1.00 0.00 N ATOM 0 H ARG B 364 -0.647 -2.756 5.303 1.00 0.00 H new ATOM 0 HA ARG B 364 0.957 -2.345 7.827 1.00 0.00 H new ATOM 0 HB2 ARG B 364 1.085 -4.434 5.611 1.00 0.00 H new ATOM 0 HB3 ARG B 364 2.335 -4.230 6.822 1.00 0.00 H new ATOM 0 HG2 ARG B 364 0.886 -4.851 8.617 1.00 0.00 H new ATOM 0 HG3 ARG B 364 -0.564 -4.504 7.694 1.00 0.00 H new ATOM 0 HD2 ARG B 364 -0.324 -6.924 7.782 1.00 0.00 H new ATOM 0 HD3 ARG B 364 0.027 -6.426 6.139 1.00 0.00 H new ATOM 0 HE ARG B 364 2.423 -6.603 7.923 1.00 0.00 H new ATOM 0 HH11 ARG B 364 0.242 -8.074 5.619 1.00 0.00 H new ATOM 0 HH12 ARG B 364 1.409 -9.298 5.106 1.00 0.00 H new ATOM 0 HH21 ARG B 364 3.916 -8.171 7.267 1.00 0.00 H new ATOM 0 HH22 ARG B 364 3.470 -9.352 6.031 1.00 0.00 H new ATOM 859 N THR B 365 2.744 -1.066 6.652 1.00 0.00 N ATOM 860 CA THR B 365 3.684 -0.138 5.957 1.00 0.00 C ATOM 861 C THR B 365 4.781 -0.913 5.227 1.00 0.00 C ATOM 862 O THR B 365 5.305 -1.890 5.722 1.00 0.00 O ATOM 863 CB THR B 365 4.323 0.789 6.995 1.00 0.00 C ATOM 864 OG1 THR B 365 3.540 1.969 7.119 1.00 0.00 O ATOM 865 CG2 THR B 365 5.745 1.155 6.560 1.00 0.00 C ATOM 0 H THR B 365 2.873 -1.132 7.662 1.00 0.00 H new ATOM 0 HA THR B 365 3.126 0.440 5.221 1.00 0.00 H new ATOM 0 HB THR B 365 4.366 0.279 7.957 1.00 0.00 H new ATOM 0 HG1 THR B 365 3.947 2.563 7.784 1.00 0.00 H new ATOM 0 HG21 THR B 365 6.194 1.815 7.302 1.00 0.00 H new ATOM 0 HG22 THR B 365 6.343 0.248 6.471 1.00 0.00 H new ATOM 0 HG23 THR B 365 5.711 1.663 5.596 1.00 0.00 H new ATOM 873 N LYS B 366 5.145 -0.458 4.056 1.00 0.00 N ATOM 874 CA LYS B 366 6.227 -1.135 3.291 1.00 0.00 C ATOM 875 C LYS B 366 7.206 -0.081 2.765 1.00 0.00 C ATOM 876 O LYS B 366 6.816 1.013 2.379 1.00 0.00 O ATOM 877 CB LYS B 366 5.638 -1.920 2.117 1.00 0.00 C ATOM 878 CG LYS B 366 6.305 -3.296 2.055 1.00 0.00 C ATOM 879 CD LYS B 366 5.759 -4.184 3.182 1.00 0.00 C ATOM 880 CE LYS B 366 6.913 -4.706 4.041 1.00 0.00 C ATOM 881 NZ LYS B 366 8.013 -5.190 3.161 1.00 0.00 N ATOM 0 H LYS B 366 4.736 0.356 3.598 1.00 0.00 H new ATOM 0 HA LYS B 366 6.749 -1.830 3.949 1.00 0.00 H new ATOM 0 HB2 LYS B 366 4.560 -2.029 2.239 1.00 0.00 H new ATOM 0 HB3 LYS B 366 5.800 -1.380 1.184 1.00 0.00 H new ATOM 0 HG2 LYS B 366 6.114 -3.761 1.088 1.00 0.00 H new ATOM 0 HG3 LYS B 366 7.386 -3.192 2.151 1.00 0.00 H new ATOM 0 HD2 LYS B 366 5.063 -3.616 3.799 1.00 0.00 H new ATOM 0 HD3 LYS B 366 5.201 -5.020 2.760 1.00 0.00 H new ATOM 0 HE2 LYS B 366 7.279 -3.915 4.696 1.00 0.00 H new ATOM 0 HE3 LYS B 366 6.565 -5.515 4.683 1.00 0.00 H new ATOM 0 HZ1 LYS B 366 8.482 -6.004 3.608 1.00 0.00 H new ATOM 0 HZ2 LYS B 366 7.621 -5.478 2.242 1.00 0.00 H new ATOM 0 HZ3 LYS B 366 8.705 -4.427 3.018 1.00 0.00 H new ATOM 895 N GLN B 367 8.473 -0.410 2.752 1.00 0.00 N ATOM 896 CA GLN B 367 9.515 0.544 2.264 1.00 0.00 C ATOM 897 C GLN B 367 10.248 -0.074 1.073 1.00 0.00 C ATOM 898 O GLN B 367 10.496 -1.263 1.044 1.00 0.00 O ATOM 899 CB GLN B 367 10.522 0.797 3.388 1.00 0.00 C ATOM 900 CG GLN B 367 11.121 -0.535 3.843 1.00 0.00 C ATOM 901 CD GLN B 367 11.947 -0.318 5.112 1.00 0.00 C ATOM 902 OE1 GLN B 367 11.531 0.390 6.008 1.00 0.00 O ATOM 903 NE2 GLN B 367 13.108 -0.901 5.228 1.00 0.00 N ATOM 0 H GLN B 367 8.834 -1.312 3.063 1.00 0.00 H new ATOM 0 HA GLN B 367 9.045 1.480 1.963 1.00 0.00 H new ATOM 0 HB2 GLN B 367 11.311 1.464 3.041 1.00 0.00 H new ATOM 0 HB3 GLN B 367 10.032 1.293 4.226 1.00 0.00 H new ATOM 0 HG2 GLN B 367 10.327 -1.257 4.033 1.00 0.00 H new ATOM 0 HG3 GLN B 367 11.749 -0.951 3.055 1.00 0.00 H new ATOM 0 HE21 GLN B 367 13.458 -1.495 4.476 1.00 0.00 H new ATOM 0 HE22 GLN B 367 13.666 -0.763 6.070 1.00 0.00 H new