USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 205 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 507 CYS SG : rot 6:sc= 0.909 USER MOD Set 1.2: A 510 CYS SG : rot -52:sc= 1.21 USER MOD Set 1.3: A 523 HIS : no HD1:sc= -0.594 K(o=-0.71,f=-5.9!) USER MOD Set 1.4: A 527 HIS : no HD1:sc= -2.23 X(o=-0.71,f=-1.2) USER MOD Single : A 503 LYS NZ :NH3+ -151:sc= 0 (180deg=-0.523) USER MOD Single : A 512 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 515 SER OG : rot -51:sc= 0.463 USER MOD Single : A 517 HIS : no HD1:sc= 0 X(o=0,f=-0.054) USER MOD Single : A 521 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 522 GLN : amide:sc= 0 K(o=0,f=-0.89) USER MOD Single : A 528 THR OG1 : rot 180:sc= -0.203 USER MOD ----------------------------------------------------------------- ATOM 87 N GLU A 502 6.177 -13.466 -1.039 1.00 0.00 N ATOM 88 CA GLU A 502 5.783 -13.171 0.334 1.00 0.00 C ATOM 89 C GLU A 502 4.960 -11.888 0.400 1.00 0.00 C ATOM 90 O GLU A 502 4.969 -11.082 -0.531 1.00 0.00 O ATOM 91 CB GLU A 502 7.019 -13.044 1.227 1.00 0.00 C ATOM 92 CG GLU A 502 7.768 -14.351 1.420 1.00 0.00 C ATOM 93 CD GLU A 502 8.595 -14.734 0.209 1.00 0.00 C ATOM 94 OE1 GLU A 502 8.974 -13.828 -0.562 1.00 0.00 O ATOM 95 OE2 GLU A 502 8.865 -15.941 0.032 1.00 0.00 O ATOM 0 HA GLU A 502 5.168 -13.996 0.693 1.00 0.00 H new ATOM 0 HB2 GLU A 502 7.696 -12.308 0.793 1.00 0.00 H new ATOM 0 HB3 GLU A 502 6.715 -12.662 2.202 1.00 0.00 H new ATOM 0 HG2 GLU A 502 8.421 -14.266 2.289 1.00 0.00 H new ATOM 0 HG3 GLU A 502 7.054 -15.146 1.634 1.00 0.00 H new ATOM 102 N LYS A 503 4.248 -11.705 1.506 1.00 0.00 N ATOM 103 CA LYS A 503 3.419 -10.521 1.696 1.00 0.00 C ATOM 104 C LYS A 503 3.246 -10.209 3.180 1.00 0.00 C ATOM 105 O LYS A 503 2.192 -10.447 3.770 1.00 0.00 O ATOM 106 CB LYS A 503 2.049 -10.721 1.044 1.00 0.00 C ATOM 107 CG LYS A 503 2.082 -10.653 -0.473 1.00 0.00 C ATOM 108 CD LYS A 503 0.686 -10.741 -1.066 1.00 0.00 C ATOM 109 CE LYS A 503 0.008 -12.054 -0.706 1.00 0.00 C ATOM 110 NZ LYS A 503 -1.175 -12.322 -1.569 1.00 0.00 N ATOM 0 H LYS A 503 4.228 -12.362 2.286 1.00 0.00 H new ATOM 0 HA LYS A 503 3.921 -9.678 1.221 1.00 0.00 H new ATOM 0 HB2 LYS A 503 1.649 -11.689 1.347 1.00 0.00 H new ATOM 0 HB3 LYS A 503 1.363 -9.961 1.419 1.00 0.00 H new ATOM 0 HG2 LYS A 503 2.553 -9.721 -0.786 1.00 0.00 H new ATOM 0 HG3 LYS A 503 2.695 -11.466 -0.861 1.00 0.00 H new ATOM 0 HD2 LYS A 503 0.083 -9.908 -0.704 1.00 0.00 H new ATOM 0 HD3 LYS A 503 0.744 -10.646 -2.150 1.00 0.00 H new ATOM 0 HE2 LYS A 503 0.723 -12.871 -0.806 1.00 0.00 H new ATOM 0 HE3 LYS A 503 -0.303 -12.028 0.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 503 -1.867 -12.891 -1.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 503 -1.611 -11.421 -1.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 503 -0.875 -12.842 -2.418 1.00 0.00 H new ATOM 124 N PRO A 504 4.304 -9.664 3.798 1.00 0.00 N ATOM 125 CA PRO A 504 4.293 -9.307 5.219 1.00 0.00 C ATOM 126 C PRO A 504 3.385 -8.116 5.511 1.00 0.00 C ATOM 127 O PRO A 504 3.040 -7.853 6.663 1.00 0.00 O ATOM 128 CB PRO A 504 5.753 -8.949 5.507 1.00 0.00 C ATOM 129 CG PRO A 504 6.306 -8.526 4.189 1.00 0.00 C ATOM 130 CD PRO A 504 5.593 -9.353 3.156 1.00 0.00 C ATOM 0 HA PRO A 504 3.908 -10.117 5.839 1.00 0.00 H new ATOM 0 HB2 PRO A 504 5.827 -8.148 6.243 1.00 0.00 H new ATOM 0 HB3 PRO A 504 6.298 -9.803 5.910 1.00 0.00 H new ATOM 0 HG2 PRO A 504 6.140 -7.462 4.020 1.00 0.00 H new ATOM 0 HG3 PRO A 504 7.383 -8.691 4.146 1.00 0.00 H new ATOM 0 HD2 PRO A 504 5.456 -8.803 2.225 1.00 0.00 H new ATOM 0 HD3 PRO A 504 6.149 -10.258 2.912 1.00 0.00 H new ATOM 138 N PHE A 505 3.001 -7.400 4.460 1.00 0.00 N ATOM 139 CA PHE A 505 2.133 -6.237 4.603 1.00 0.00 C ATOM 140 C PHE A 505 0.700 -6.575 4.206 1.00 0.00 C ATOM 141 O PHE A 505 0.245 -6.219 3.119 1.00 0.00 O ATOM 142 CB PHE A 505 2.652 -5.079 3.748 1.00 0.00 C ATOM 143 CG PHE A 505 4.059 -4.672 4.079 1.00 0.00 C ATOM 144 CD1 PHE A 505 4.323 -3.869 5.177 1.00 0.00 C ATOM 145 CD2 PHE A 505 5.119 -5.093 3.291 1.00 0.00 C ATOM 146 CE1 PHE A 505 5.617 -3.494 5.484 1.00 0.00 C ATOM 147 CE2 PHE A 505 6.415 -4.722 3.594 1.00 0.00 C ATOM 148 CZ PHE A 505 6.665 -3.920 4.691 1.00 0.00 C ATOM 0 H PHE A 505 3.277 -7.605 3.500 1.00 0.00 H new ATOM 0 HA PHE A 505 2.139 -5.937 5.651 1.00 0.00 H new ATOM 0 HB2 PHE A 505 2.603 -5.364 2.697 1.00 0.00 H new ATOM 0 HB3 PHE A 505 1.994 -4.220 3.877 1.00 0.00 H new ATOM 0 HD1 PHE A 505 3.508 -3.532 5.800 1.00 0.00 H new ATOM 0 HD2 PHE A 505 4.930 -5.718 2.431 1.00 0.00 H new ATOM 0 HE1 PHE A 505 5.809 -2.868 6.343 1.00 0.00 H new ATOM 0 HE2 PHE A 505 7.232 -5.059 2.974 1.00 0.00 H new ATOM 0 HZ PHE A 505 7.677 -3.627 4.928 1.00 0.00 H new ATOM 158 N ASP A 506 -0.007 -7.265 5.094 1.00 0.00 N ATOM 159 CA ASP A 506 -1.389 -7.652 4.838 1.00 0.00 C ATOM 160 C ASP A 506 -2.348 -6.856 5.717 1.00 0.00 C ATOM 161 O ASP A 506 -2.234 -6.862 6.943 1.00 0.00 O ATOM 162 CB ASP A 506 -1.576 -9.150 5.084 1.00 0.00 C ATOM 163 CG ASP A 506 -0.756 -9.650 6.257 1.00 0.00 C ATOM 164 OD1 ASP A 506 -1.223 -9.516 7.407 1.00 0.00 O ATOM 165 OD2 ASP A 506 0.353 -10.175 6.025 1.00 0.00 O ATOM 0 H ASP A 506 0.355 -7.568 5.998 1.00 0.00 H new ATOM 0 HA ASP A 506 -1.614 -7.432 3.794 1.00 0.00 H new ATOM 0 HB2 ASP A 506 -2.630 -9.356 5.267 1.00 0.00 H new ATOM 0 HB3 ASP A 506 -1.295 -9.701 4.186 1.00 0.00 H new ATOM 170 N CYS A 507 -3.293 -6.170 5.082 1.00 0.00 N ATOM 171 CA CYS A 507 -4.272 -5.367 5.805 1.00 0.00 C ATOM 172 C CYS A 507 -5.014 -6.212 6.837 1.00 0.00 C ATOM 173 O CYS A 507 -5.712 -7.165 6.488 1.00 0.00 O ATOM 174 CB CYS A 507 -5.271 -4.742 4.829 1.00 0.00 C ATOM 175 SG CYS A 507 -6.318 -3.446 5.566 1.00 0.00 S ATOM 0 H CYS A 507 -3.401 -6.154 4.068 1.00 0.00 H new ATOM 0 HA CYS A 507 -3.738 -4.573 6.327 1.00 0.00 H new ATOM 0 HB2 CYS A 507 -4.724 -4.317 3.988 1.00 0.00 H new ATOM 0 HB3 CYS A 507 -5.912 -5.528 4.428 1.00 0.00 H new ATOM 0 HG CYS A 507 -5.925 -3.211 6.783 1.00 0.00 H new ATOM 180 N ILE A 508 -4.857 -5.857 8.108 1.00 0.00 N ATOM 181 CA ILE A 508 -5.513 -6.581 9.189 1.00 0.00 C ATOM 182 C ILE A 508 -6.948 -6.102 9.382 1.00 0.00 C ATOM 183 O ILE A 508 -7.736 -6.737 10.082 1.00 0.00 O ATOM 184 CB ILE A 508 -4.748 -6.424 10.517 1.00 0.00 C ATOM 185 CG1 ILE A 508 -4.626 -4.944 10.887 1.00 0.00 C ATOM 186 CG2 ILE A 508 -3.373 -7.065 10.416 1.00 0.00 C ATOM 187 CD1 ILE A 508 -4.144 -4.713 12.303 1.00 0.00 C ATOM 0 H ILE A 508 -4.281 -5.073 8.414 1.00 0.00 H new ATOM 0 HA ILE A 508 -5.520 -7.633 8.905 1.00 0.00 H new ATOM 0 HB ILE A 508 -5.306 -6.932 11.303 1.00 0.00 H new ATOM 0 HG12 ILE A 508 -3.938 -4.460 10.194 1.00 0.00 H new ATOM 0 HG13 ILE A 508 -5.597 -4.465 10.759 1.00 0.00 H new ATOM 0 HG21 ILE A 508 -2.845 -6.945 11.362 1.00 0.00 H new ATOM 0 HG22 ILE A 508 -3.482 -8.126 10.193 1.00 0.00 H new ATOM 0 HG23 ILE A 508 -2.805 -6.583 9.620 1.00 0.00 H new ATOM 0 HD11 ILE A 508 -4.081 -3.642 12.496 1.00 0.00 H new ATOM 0 HD12 ILE A 508 -4.844 -5.168 13.004 1.00 0.00 H new ATOM 0 HD13 ILE A 508 -3.159 -5.163 12.430 1.00 0.00 H new ATOM 199 N ASP A 509 -7.280 -4.979 8.754 1.00 0.00 N ATOM 200 CA ASP A 509 -8.621 -4.416 8.853 1.00 0.00 C ATOM 201 C ASP A 509 -9.624 -5.261 8.075 1.00 0.00 C ATOM 202 O ASP A 509 -10.684 -5.617 8.590 1.00 0.00 O ATOM 203 CB ASP A 509 -8.633 -2.978 8.331 1.00 0.00 C ATOM 204 CG ASP A 509 -7.533 -2.132 8.941 1.00 0.00 C ATOM 205 OD1 ASP A 509 -6.357 -2.326 8.567 1.00 0.00 O ATOM 206 OD2 ASP A 509 -7.848 -1.274 9.792 1.00 0.00 O ATOM 0 H ASP A 509 -6.639 -4.441 8.171 1.00 0.00 H new ATOM 0 HA ASP A 509 -8.912 -4.416 9.904 1.00 0.00 H new ATOM 0 HB2 ASP A 509 -8.521 -2.987 7.247 1.00 0.00 H new ATOM 0 HB3 ASP A 509 -9.600 -2.524 8.548 1.00 0.00 H new ATOM 211 N CYS A 510 -9.284 -5.578 6.830 1.00 0.00 N ATOM 212 CA CYS A 510 -10.154 -6.379 5.979 1.00 0.00 C ATOM 213 C CYS A 510 -9.567 -7.770 5.756 1.00 0.00 C ATOM 214 O CYS A 510 -10.296 -8.758 5.677 1.00 0.00 O ATOM 215 CB CYS A 510 -10.369 -5.683 4.633 1.00 0.00 C ATOM 216 SG CYS A 510 -8.827 -5.274 3.753 1.00 0.00 S ATOM 0 H CYS A 510 -8.410 -5.291 6.388 1.00 0.00 H new ATOM 0 HA CYS A 510 -11.115 -6.485 6.483 1.00 0.00 H new ATOM 0 HB2 CYS A 510 -10.978 -6.325 3.997 1.00 0.00 H new ATOM 0 HB3 CYS A 510 -10.936 -4.766 4.796 1.00 0.00 H new ATOM 0 HG CYS A 510 -8.036 -4.616 4.547 1.00 0.00 H new ATOM 221 N GLY A 511 -8.243 -7.838 5.657 1.00 0.00 N ATOM 222 CA GLY A 511 -7.580 -9.112 5.444 1.00 0.00 C ATOM 223 C GLY A 511 -6.902 -9.194 4.091 1.00 0.00 C ATOM 224 O GLY A 511 -6.628 -10.285 3.590 1.00 0.00 O ATOM 0 H GLY A 511 -7.618 -7.035 5.720 1.00 0.00 H new ATOM 0 HA2 GLY A 511 -6.839 -9.268 6.228 1.00 0.00 H new ATOM 0 HA3 GLY A 511 -8.310 -9.917 5.530 1.00 0.00 H new ATOM 228 N LYS A 512 -6.632 -8.037 3.495 1.00 0.00 N ATOM 229 CA LYS A 512 -5.983 -7.982 2.191 1.00 0.00 C ATOM 230 C LYS A 512 -4.492 -8.277 2.312 1.00 0.00 C ATOM 231 O LYS A 512 -3.971 -8.449 3.414 1.00 0.00 O ATOM 232 CB LYS A 512 -6.191 -6.606 1.553 1.00 0.00 C ATOM 233 CG LYS A 512 -7.387 -6.542 0.620 1.00 0.00 C ATOM 234 CD LYS A 512 -7.140 -5.593 -0.541 1.00 0.00 C ATOM 235 CE LYS A 512 -6.078 -6.134 -1.486 1.00 0.00 C ATOM 236 NZ LYS A 512 -6.679 -6.825 -2.660 1.00 0.00 N ATOM 0 H LYS A 512 -6.853 -7.125 3.895 1.00 0.00 H new ATOM 0 HA LYS A 512 -6.435 -8.743 1.556 1.00 0.00 H new ATOM 0 HB2 LYS A 512 -6.316 -5.864 2.342 1.00 0.00 H new ATOM 0 HB3 LYS A 512 -5.293 -6.333 0.998 1.00 0.00 H new ATOM 0 HG2 LYS A 512 -7.604 -7.539 0.236 1.00 0.00 H new ATOM 0 HG3 LYS A 512 -8.266 -6.217 1.176 1.00 0.00 H new ATOM 0 HD2 LYS A 512 -8.070 -5.436 -1.088 1.00 0.00 H new ATOM 0 HD3 LYS A 512 -6.827 -4.622 -0.158 1.00 0.00 H new ATOM 0 HE2 LYS A 512 -5.447 -5.314 -1.831 1.00 0.00 H new ATOM 0 HE3 LYS A 512 -5.433 -6.828 -0.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 512 -5.922 -7.179 -3.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 512 -7.260 -7.623 -2.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 512 -7.275 -6.156 -3.189 1.00 0.00 H new ATOM 250 N ALA A 513 -3.809 -8.334 1.173 1.00 0.00 N ATOM 251 CA ALA A 513 -2.377 -8.605 1.153 1.00 0.00 C ATOM 252 C ALA A 513 -1.643 -7.610 0.260 1.00 0.00 C ATOM 253 O ALA A 513 -2.163 -7.183 -0.770 1.00 0.00 O ATOM 254 CB ALA A 513 -2.116 -10.029 0.685 1.00 0.00 C ATOM 0 H ALA A 513 -4.225 -8.196 0.252 1.00 0.00 H new ATOM 0 HA ALA A 513 -1.996 -8.492 2.168 1.00 0.00 H new ATOM 0 HB1 ALA A 513 -1.042 -10.218 0.675 1.00 0.00 H new ATOM 0 HB2 ALA A 513 -2.601 -10.730 1.364 1.00 0.00 H new ATOM 0 HB3 ALA A 513 -2.517 -10.161 -0.320 1.00 0.00 H new ATOM 260 N PHE A 514 -0.430 -7.244 0.663 1.00 0.00 N ATOM 261 CA PHE A 514 0.375 -6.297 -0.099 1.00 0.00 C ATOM 262 C PHE A 514 1.863 -6.591 0.068 1.00 0.00 C ATOM 263 O PHE A 514 2.308 -7.010 1.137 1.00 0.00 O ATOM 264 CB PHE A 514 0.074 -4.865 0.345 1.00 0.00 C ATOM 265 CG PHE A 514 -1.383 -4.508 0.269 1.00 0.00 C ATOM 266 CD1 PHE A 514 -2.229 -4.764 1.337 1.00 0.00 C ATOM 267 CD2 PHE A 514 -1.908 -3.916 -0.869 1.00 0.00 C ATOM 268 CE1 PHE A 514 -3.570 -4.437 1.270 1.00 0.00 C ATOM 269 CE2 PHE A 514 -3.248 -3.587 -0.941 1.00 0.00 C ATOM 270 CZ PHE A 514 -4.080 -3.847 0.130 1.00 0.00 C ATOM 0 H PHE A 514 0.016 -7.589 1.513 1.00 0.00 H new ATOM 0 HA PHE A 514 0.117 -6.405 -1.152 1.00 0.00 H new ATOM 0 HB2 PHE A 514 0.420 -4.730 1.370 1.00 0.00 H new ATOM 0 HB3 PHE A 514 0.642 -4.173 -0.277 1.00 0.00 H new ATOM 0 HD1 PHE A 514 -1.836 -5.224 2.231 1.00 0.00 H new ATOM 0 HD2 PHE A 514 -1.262 -3.709 -1.709 1.00 0.00 H new ATOM 0 HE1 PHE A 514 -4.219 -4.643 2.109 1.00 0.00 H new ATOM 0 HE2 PHE A 514 -3.644 -3.127 -1.834 1.00 0.00 H new ATOM 0 HZ PHE A 514 -5.127 -3.590 0.076 1.00 0.00 H new ATOM 280 N SER A 515 2.628 -6.369 -0.996 1.00 0.00 N ATOM 281 CA SER A 515 4.065 -6.613 -0.970 1.00 0.00 C ATOM 282 C SER A 515 4.836 -5.304 -0.835 1.00 0.00 C ATOM 283 O SER A 515 5.939 -5.163 -1.365 1.00 0.00 O ATOM 284 CB SER A 515 4.502 -7.348 -2.239 1.00 0.00 C ATOM 285 OG SER A 515 5.841 -7.800 -2.131 1.00 0.00 O ATOM 0 H SER A 515 2.276 -6.020 -1.888 1.00 0.00 H new ATOM 0 HA SER A 515 4.287 -7.236 -0.104 1.00 0.00 H new ATOM 0 HB2 SER A 515 3.842 -8.197 -2.417 1.00 0.00 H new ATOM 0 HB3 SER A 515 4.407 -6.684 -3.098 1.00 0.00 H new ATOM 0 HG SER A 515 6.416 -7.056 -1.854 1.00 0.00 H new ATOM 291 N ASP A 516 4.249 -4.349 -0.124 1.00 0.00 N ATOM 292 CA ASP A 516 4.880 -3.051 0.082 1.00 0.00 C ATOM 293 C ASP A 516 4.129 -2.242 1.136 1.00 0.00 C ATOM 294 O ASP A 516 2.906 -2.115 1.081 1.00 0.00 O ATOM 295 CB ASP A 516 4.934 -2.271 -1.233 1.00 0.00 C ATOM 296 CG ASP A 516 3.746 -2.564 -2.128 1.00 0.00 C ATOM 297 OD1 ASP A 516 2.622 -2.695 -1.599 1.00 0.00 O ATOM 298 OD2 ASP A 516 3.940 -2.660 -3.358 1.00 0.00 O ATOM 0 H ASP A 516 3.336 -4.449 0.320 1.00 0.00 H new ATOM 0 HA ASP A 516 5.896 -3.222 0.437 1.00 0.00 H new ATOM 0 HB2 ASP A 516 4.969 -1.203 -1.018 1.00 0.00 H new ATOM 0 HB3 ASP A 516 5.854 -2.519 -1.762 1.00 0.00 H new ATOM 303 N HIS A 517 4.870 -1.699 2.097 1.00 0.00 N ATOM 304 CA HIS A 517 4.274 -0.903 3.164 1.00 0.00 C ATOM 305 C HIS A 517 3.368 0.182 2.591 1.00 0.00 C ATOM 306 O HIS A 517 2.191 0.271 2.945 1.00 0.00 O ATOM 307 CB HIS A 517 5.366 -0.269 4.026 1.00 0.00 C ATOM 308 CG HIS A 517 4.920 0.967 4.746 1.00 0.00 C ATOM 309 ND1 HIS A 517 5.406 2.224 4.456 1.00 0.00 N ATOM 310 CD2 HIS A 517 4.024 1.133 5.746 1.00 0.00 C ATOM 311 CE1 HIS A 517 4.831 3.110 5.248 1.00 0.00 C ATOM 312 NE2 HIS A 517 3.987 2.474 6.041 1.00 0.00 N ATOM 0 H HIS A 517 5.884 -1.796 2.159 1.00 0.00 H new ATOM 0 HA HIS A 517 3.670 -1.565 3.784 1.00 0.00 H new ATOM 0 HB2 HIS A 517 5.711 -1.001 4.757 1.00 0.00 H new ATOM 0 HB3 HIS A 517 6.219 -0.023 3.394 1.00 0.00 H new ATOM 0 HD2 HIS A 517 3.446 0.356 6.223 1.00 0.00 H new ATOM 0 HE1 HIS A 517 5.019 4.174 5.248 1.00 0.00 H new ATOM 0 HE2 HIS A 517 3.403 2.908 6.756 1.00 0.00 H new ATOM 320 N ILE A 518 3.922 1.004 1.707 1.00 0.00 N ATOM 321 CA ILE A 518 3.163 2.082 1.086 1.00 0.00 C ATOM 322 C ILE A 518 1.860 1.563 0.488 1.00 0.00 C ATOM 323 O ILE A 518 0.797 2.151 0.685 1.00 0.00 O ATOM 324 CB ILE A 518 3.978 2.781 -0.018 1.00 0.00 C ATOM 325 CG1 ILE A 518 5.239 3.415 0.573 1.00 0.00 C ATOM 326 CG2 ILE A 518 3.129 3.832 -0.718 1.00 0.00 C ATOM 327 CD1 ILE A 518 4.954 4.425 1.663 1.00 0.00 C ATOM 0 H ILE A 518 4.894 0.944 1.404 1.00 0.00 H new ATOM 0 HA ILE A 518 2.938 2.803 1.872 1.00 0.00 H new ATOM 0 HB ILE A 518 4.279 2.036 -0.754 1.00 0.00 H new ATOM 0 HG12 ILE A 518 5.877 2.628 0.976 1.00 0.00 H new ATOM 0 HG13 ILE A 518 5.799 3.902 -0.225 1.00 0.00 H new ATOM 0 HG21 ILE A 518 3.719 4.317 -1.496 1.00 0.00 H new ATOM 0 HG22 ILE A 518 2.258 3.356 -1.168 1.00 0.00 H new ATOM 0 HG23 ILE A 518 2.801 4.577 0.007 1.00 0.00 H new ATOM 0 HD11 ILE A 518 5.894 4.833 2.035 1.00 0.00 H new ATOM 0 HD12 ILE A 518 4.342 5.232 1.260 1.00 0.00 H new ATOM 0 HD13 ILE A 518 4.421 3.938 2.480 1.00 0.00 H new ATOM 339 N GLY A 519 1.949 0.456 -0.243 1.00 0.00 N ATOM 340 CA GLY A 519 0.770 -0.125 -0.857 1.00 0.00 C ATOM 341 C GLY A 519 -0.300 -0.475 0.158 1.00 0.00 C ATOM 342 O GLY A 519 -1.492 -0.317 -0.106 1.00 0.00 O ATOM 0 H GLY A 519 2.817 -0.049 -0.421 1.00 0.00 H new ATOM 0 HA2 GLY A 519 0.361 0.576 -1.585 1.00 0.00 H new ATOM 0 HA3 GLY A 519 1.055 -1.023 -1.405 1.00 0.00 H new ATOM 346 N LEU A 520 0.126 -0.954 1.322 1.00 0.00 N ATOM 347 CA LEU A 520 -0.805 -1.329 2.381 1.00 0.00 C ATOM 348 C LEU A 520 -1.422 -0.093 3.027 1.00 0.00 C ATOM 349 O LEU A 520 -2.643 0.050 3.075 1.00 0.00 O ATOM 350 CB LEU A 520 -0.090 -2.169 3.441 1.00 0.00 C ATOM 351 CG LEU A 520 -0.799 -2.292 4.791 1.00 0.00 C ATOM 352 CD1 LEU A 520 -2.200 -2.854 4.608 1.00 0.00 C ATOM 353 CD2 LEU A 520 0.009 -3.165 5.740 1.00 0.00 C ATOM 0 H LEU A 520 1.109 -1.092 1.556 1.00 0.00 H new ATOM 0 HA LEU A 520 -1.605 -1.921 1.935 1.00 0.00 H new ATOM 0 HB2 LEU A 520 0.061 -3.171 3.040 1.00 0.00 H new ATOM 0 HB3 LEU A 520 0.898 -1.741 3.610 1.00 0.00 H new ATOM 0 HG LEU A 520 -0.883 -1.297 5.228 1.00 0.00 H new ATOM 0 HD11 LEU A 520 -2.689 -2.935 5.579 1.00 0.00 H new ATOM 0 HD12 LEU A 520 -2.777 -2.190 3.965 1.00 0.00 H new ATOM 0 HD13 LEU A 520 -2.139 -3.841 4.149 1.00 0.00 H new ATOM 0 HD21 LEU A 520 -0.510 -3.241 6.695 1.00 0.00 H new ATOM 0 HD22 LEU A 520 0.125 -4.160 5.310 1.00 0.00 H new ATOM 0 HD23 LEU A 520 0.992 -2.720 5.896 1.00 0.00 H new ATOM 365 N ASN A 521 -0.570 0.800 3.520 1.00 0.00 N ATOM 366 CA ASN A 521 -1.032 2.025 4.161 1.00 0.00 C ATOM 367 C ASN A 521 -1.989 2.788 3.251 1.00 0.00 C ATOM 368 O ASN A 521 -3.062 3.213 3.679 1.00 0.00 O ATOM 369 CB ASN A 521 0.159 2.914 4.528 1.00 0.00 C ATOM 370 CG ASN A 521 -0.111 3.765 5.753 1.00 0.00 C ATOM 371 OD1 ASN A 521 -0.100 3.271 6.881 1.00 0.00 O ATOM 372 ND2 ASN A 521 -0.355 5.052 5.537 1.00 0.00 N ATOM 0 H ASN A 521 0.444 0.698 3.488 1.00 0.00 H new ATOM 0 HA ASN A 521 -1.566 1.750 5.071 1.00 0.00 H new ATOM 0 HB2 ASN A 521 1.033 2.289 4.709 1.00 0.00 H new ATOM 0 HB3 ASN A 521 0.399 3.562 3.685 1.00 0.00 H new ATOM 0 HD21 ASN A 521 -0.543 5.674 6.323 1.00 0.00 H new ATOM 0 HD22 ASN A 521 -0.354 5.419 4.585 1.00 0.00 H new ATOM 379 N GLN A 522 -1.592 2.958 1.993 1.00 0.00 N ATOM 380 CA GLN A 522 -2.415 3.669 1.023 1.00 0.00 C ATOM 381 C GLN A 522 -3.787 3.017 0.889 1.00 0.00 C ATOM 382 O GLN A 522 -4.762 3.669 0.516 1.00 0.00 O ATOM 383 CB GLN A 522 -1.719 3.704 -0.339 1.00 0.00 C ATOM 384 CG GLN A 522 -0.854 4.937 -0.549 1.00 0.00 C ATOM 385 CD GLN A 522 -1.639 6.116 -1.090 1.00 0.00 C ATOM 386 OE1 GLN A 522 -2.842 6.235 -0.855 1.00 0.00 O ATOM 387 NE2 GLN A 522 -0.961 6.994 -1.818 1.00 0.00 N ATOM 0 H GLN A 522 -0.706 2.613 1.623 1.00 0.00 H new ATOM 0 HA GLN A 522 -2.552 4.690 1.380 1.00 0.00 H new ATOM 0 HB2 GLN A 522 -1.099 2.813 -0.444 1.00 0.00 H new ATOM 0 HB3 GLN A 522 -2.474 3.662 -1.124 1.00 0.00 H new ATOM 0 HG2 GLN A 522 -0.391 5.217 0.397 1.00 0.00 H new ATOM 0 HG3 GLN A 522 -0.046 4.696 -1.240 1.00 0.00 H new ATOM 0 HE21 GLN A 522 0.035 6.855 -1.987 1.00 0.00 H new ATOM 0 HE22 GLN A 522 -1.436 7.808 -2.208 1.00 0.00 H new ATOM 396 N HIS A 523 -3.854 1.725 1.195 1.00 0.00 N ATOM 397 CA HIS A 523 -5.108 0.983 1.110 1.00 0.00 C ATOM 398 C HIS A 523 -5.915 1.130 2.396 1.00 0.00 C ATOM 399 O HIS A 523 -7.146 1.125 2.372 1.00 0.00 O ATOM 400 CB HIS A 523 -4.832 -0.495 0.832 1.00 0.00 C ATOM 401 CG HIS A 523 -5.982 -1.392 1.171 1.00 0.00 C ATOM 402 ND1 HIS A 523 -6.999 -1.680 0.285 1.00 0.00 N ATOM 403 CD2 HIS A 523 -6.273 -2.069 2.307 1.00 0.00 C ATOM 404 CE1 HIS A 523 -7.866 -2.493 0.861 1.00 0.00 C ATOM 405 NE2 HIS A 523 -7.448 -2.745 2.089 1.00 0.00 N ATOM 0 H HIS A 523 -3.056 1.170 1.504 1.00 0.00 H new ATOM 0 HA HIS A 523 -5.692 1.397 0.288 1.00 0.00 H new ATOM 0 HB2 HIS A 523 -4.584 -0.618 -0.222 1.00 0.00 H new ATOM 0 HB3 HIS A 523 -3.958 -0.807 1.403 1.00 0.00 H new ATOM 0 HD2 HIS A 523 -5.689 -2.076 3.216 1.00 0.00 H new ATOM 0 HE1 HIS A 523 -8.764 -2.885 0.406 1.00 0.00 H new ATOM 0 HE2 HIS A 523 -7.921 -3.344 2.765 1.00 0.00 H new ATOM 413 N ARG A 524 -5.213 1.259 3.517 1.00 0.00 N ATOM 414 CA ARG A 524 -5.865 1.405 4.814 1.00 0.00 C ATOM 415 C ARG A 524 -6.655 2.708 4.881 1.00 0.00 C ATOM 416 O ARG A 524 -7.488 2.895 5.768 1.00 0.00 O ATOM 417 CB ARG A 524 -4.827 1.366 5.937 1.00 0.00 C ATOM 418 CG ARG A 524 -4.528 -0.036 6.441 1.00 0.00 C ATOM 419 CD ARG A 524 -3.117 -0.138 7.000 1.00 0.00 C ATOM 420 NE ARG A 524 -2.907 0.768 8.126 1.00 0.00 N ATOM 421 CZ ARG A 524 -3.461 0.596 9.321 1.00 0.00 C ATOM 422 NH1 ARG A 524 -4.254 -0.443 9.544 1.00 0.00 N ATOM 423 NH2 ARG A 524 -3.222 1.464 10.296 1.00 0.00 N ATOM 0 H ARG A 524 -4.194 1.265 3.554 1.00 0.00 H new ATOM 0 HA ARG A 524 -6.558 0.573 4.941 1.00 0.00 H new ATOM 0 HB2 ARG A 524 -3.902 1.820 5.581 1.00 0.00 H new ATOM 0 HB3 ARG A 524 -5.181 1.974 6.769 1.00 0.00 H new ATOM 0 HG2 ARG A 524 -5.247 -0.307 7.214 1.00 0.00 H new ATOM 0 HG3 ARG A 524 -4.651 -0.750 5.627 1.00 0.00 H new ATOM 0 HD2 ARG A 524 -2.927 -1.163 7.319 1.00 0.00 H new ATOM 0 HD3 ARG A 524 -2.398 0.089 6.213 1.00 0.00 H new ATOM 0 HE ARG A 524 -2.302 1.577 7.987 1.00 0.00 H new ATOM 0 HH11 ARG A 524 -4.440 -1.112 8.797 1.00 0.00 H new ATOM 0 HH12 ARG A 524 -4.678 -0.573 10.462 1.00 0.00 H new ATOM 0 HH21 ARG A 524 -2.612 2.264 10.128 1.00 0.00 H new ATOM 0 HH22 ARG A 524 -3.648 1.331 11.213 1.00 0.00 H new ATOM 437 N ARG A 525 -6.388 3.606 3.939 1.00 0.00 N ATOM 438 CA ARG A 525 -7.072 4.893 3.893 1.00 0.00 C ATOM 439 C ARG A 525 -8.586 4.702 3.866 1.00 0.00 C ATOM 440 O ARG A 525 -9.339 5.573 4.304 1.00 0.00 O ATOM 441 CB ARG A 525 -6.626 5.688 2.664 1.00 0.00 C ATOM 442 CG ARG A 525 -5.130 5.952 2.621 1.00 0.00 C ATOM 443 CD ARG A 525 -4.783 7.022 1.598 1.00 0.00 C ATOM 444 NE ARG A 525 -5.454 8.288 1.880 1.00 0.00 N ATOM 445 CZ ARG A 525 -5.576 9.270 0.993 1.00 0.00 C ATOM 446 NH1 ARG A 525 -5.074 9.132 -0.226 1.00 0.00 N ATOM 447 NH2 ARG A 525 -6.201 10.392 1.326 1.00 0.00 N ATOM 0 H ARG A 525 -5.702 3.466 3.197 1.00 0.00 H new ATOM 0 HA ARG A 525 -6.808 5.449 4.792 1.00 0.00 H new ATOM 0 HB2 ARG A 525 -6.917 5.145 1.765 1.00 0.00 H new ATOM 0 HB3 ARG A 525 -7.155 6.641 2.646 1.00 0.00 H new ATOM 0 HG2 ARG A 525 -4.786 6.264 3.607 1.00 0.00 H new ATOM 0 HG3 ARG A 525 -4.603 5.029 2.377 1.00 0.00 H new ATOM 0 HD2 ARG A 525 -3.704 7.178 1.588 1.00 0.00 H new ATOM 0 HD3 ARG A 525 -5.064 6.677 0.603 1.00 0.00 H new ATOM 0 HE ARG A 525 -5.851 8.426 2.809 1.00 0.00 H new ATOM 0 HH11 ARG A 525 -4.593 8.271 -0.485 1.00 0.00 H new ATOM 0 HH12 ARG A 525 -5.169 9.887 -0.905 1.00 0.00 H new ATOM 0 HH21 ARG A 525 -6.588 10.501 2.263 1.00 0.00 H new ATOM 0 HH22 ARG A 525 -6.294 11.145 0.645 1.00 0.00 H new ATOM 461 N ILE A 526 -9.024 3.559 3.349 1.00 0.00 N ATOM 462 CA ILE A 526 -10.447 3.255 3.266 1.00 0.00 C ATOM 463 C ILE A 526 -11.025 2.948 4.644 1.00 0.00 C ATOM 464 O ILE A 526 -12.208 3.177 4.898 1.00 0.00 O ATOM 465 CB ILE A 526 -10.714 2.060 2.332 1.00 0.00 C ATOM 466 CG1 ILE A 526 -10.261 0.757 2.993 1.00 0.00 C ATOM 467 CG2 ILE A 526 -10.004 2.259 1.001 1.00 0.00 C ATOM 468 CD1 ILE A 526 -10.410 -0.456 2.102 1.00 0.00 C ATOM 0 H ILE A 526 -8.414 2.829 2.982 1.00 0.00 H new ATOM 0 HA ILE A 526 -10.935 4.140 2.859 1.00 0.00 H new ATOM 0 HB ILE A 526 -11.786 1.997 2.144 1.00 0.00 H new ATOM 0 HG12 ILE A 526 -9.217 0.854 3.290 1.00 0.00 H new ATOM 0 HG13 ILE A 526 -10.838 0.601 3.904 1.00 0.00 H new ATOM 0 HG21 ILE A 526 -10.202 1.406 0.352 1.00 0.00 H new ATOM 0 HG22 ILE A 526 -10.370 3.169 0.526 1.00 0.00 H new ATOM 0 HG23 ILE A 526 -8.931 2.344 1.170 1.00 0.00 H new ATOM 0 HD11 ILE A 526 -10.070 -1.343 2.636 1.00 0.00 H new ATOM 0 HD12 ILE A 526 -11.457 -0.578 1.826 1.00 0.00 H new ATOM 0 HD13 ILE A 526 -9.810 -0.322 1.202 1.00 0.00 H new ATOM 480 N HIS A 527 -10.182 2.429 5.531 1.00 0.00 N ATOM 481 CA HIS A 527 -10.608 2.092 6.884 1.00 0.00 C ATOM 482 C HIS A 527 -10.369 3.261 7.836 1.00 0.00 C ATOM 483 O HIS A 527 -11.230 3.600 8.649 1.00 0.00 O ATOM 484 CB HIS A 527 -9.863 0.854 7.383 1.00 0.00 C ATOM 485 CG HIS A 527 -9.873 -0.284 6.408 1.00 0.00 C ATOM 486 ND1 HIS A 527 -11.029 -0.912 5.996 1.00 0.00 N ATOM 487 CD2 HIS A 527 -8.859 -0.904 5.762 1.00 0.00 C ATOM 488 CE1 HIS A 527 -10.726 -1.871 5.140 1.00 0.00 C ATOM 489 NE2 HIS A 527 -9.415 -1.887 4.980 1.00 0.00 N ATOM 0 H HIS A 527 -9.200 2.233 5.337 1.00 0.00 H new ATOM 0 HA HIS A 527 -11.677 1.878 6.859 1.00 0.00 H new ATOM 0 HB2 HIS A 527 -8.830 1.125 7.602 1.00 0.00 H new ATOM 0 HB3 HIS A 527 -10.311 0.523 8.320 1.00 0.00 H new ATOM 0 HD2 HIS A 527 -7.808 -0.670 5.846 1.00 0.00 H new ATOM 0 HE1 HIS A 527 -11.430 -2.530 4.654 1.00 0.00 H new ATOM 0 HE2 HIS A 527 -8.899 -2.525 4.374 1.00 0.00 H new ATOM 497 N THR A 528 -9.194 3.874 7.729 1.00 0.00 N ATOM 498 CA THR A 528 -8.841 5.003 8.581 1.00 0.00 C ATOM 499 C THR A 528 -9.656 6.240 8.220 1.00 0.00 C ATOM 500 O THR A 528 -9.995 7.046 9.085 1.00 0.00 O ATOM 501 CB THR A 528 -7.342 5.341 8.473 1.00 0.00 C ATOM 502 OG1 THR A 528 -7.048 5.852 7.168 1.00 0.00 O ATOM 503 CG2 THR A 528 -6.489 4.111 8.745 1.00 0.00 C ATOM 0 H THR A 528 -8.471 3.608 7.061 1.00 0.00 H new ATOM 0 HA THR A 528 -9.067 4.708 9.606 1.00 0.00 H new ATOM 0 HB THR A 528 -7.108 6.099 9.221 1.00 0.00 H new ATOM 0 HG1 THR A 528 -6.094 6.066 7.108 1.00 0.00 H new ATOM 0 HG21 THR A 528 -5.434 4.374 8.663 1.00 0.00 H new ATOM 0 HG22 THR A 528 -6.694 3.741 9.750 1.00 0.00 H new ATOM 0 HG23 THR A 528 -6.727 3.335 8.017 1.00 0.00 H new