USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 221 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 449 ASN : amide:sc= -1.79! C(o=-1.8!,f=-6.1!) USER MOD Set 1.2: A 452 THR OG1 : rot 180:sc=-0.00915 USER MOD Single : A 436 THR OG1 : rot -84:sc= 0.929 USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0162) USER MOD Single : A 440 THR OG1 : rot 180:sc= 0 USER MOD Single : A 444 LYS NZ :NH3+ -151:sc= 1.13 (180deg=0.902) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0 USER MOD Single : A 446 TYR OH : rot 180:sc= 0 USER MOD Single : A 447 TYR OH : rot 180:sc= 0 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 450 ASN : amide:sc= -0.202 X(o=-0.2,f=-0.58) USER MOD Single : A 455 SER OG : rot 80:sc= -1.71! USER MOD Single : A 456 THR OG1 : rot 180:sc= 0.332 USER MOD Single : A 459 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 461 GLN : amide:sc= 0.0119 K(o=0.012,f=-0.58) USER MOD ----------------------------------------------------------------- ATOM 53 N TRP A 435 -3.897 0.416 -3.313 1.00 15.00 N ATOM 54 CA TRP A 435 -2.828 0.218 -2.349 1.00 15.00 C ATOM 55 C TRP A 435 -3.417 0.214 -0.945 1.00 15.00 C ATOM 56 O TRP A 435 -4.028 1.198 -0.529 1.00 15.00 O ATOM 57 CB TRP A 435 -1.789 1.346 -2.437 1.00 15.00 C ATOM 58 CG TRP A 435 -1.368 1.710 -3.829 1.00 15.00 C ATOM 59 CD1 TRP A 435 -2.029 2.533 -4.697 1.00 15.00 C ATOM 60 CD2 TRP A 435 -0.183 1.282 -4.509 1.00 15.00 C ATOM 61 NE1 TRP A 435 -1.336 2.631 -5.876 1.00 15.00 N ATOM 62 CE2 TRP A 435 -0.199 1.871 -5.785 1.00 15.00 C ATOM 63 CE3 TRP A 435 0.891 0.455 -4.164 1.00 15.00 C ATOM 64 CZ2 TRP A 435 0.812 1.656 -6.714 1.00 15.00 C ATOM 65 CZ3 TRP A 435 1.891 0.242 -5.093 1.00 15.00 C ATOM 66 CH2 TRP A 435 1.845 0.841 -6.352 1.00 15.00 C ATOM 0 HA TRP A 435 -2.340 -0.731 -2.569 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -2.196 2.234 -1.952 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -0.905 1.051 -1.871 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -2.962 3.034 -4.485 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -1.620 3.180 -6.688 1.00 15.00 H new ATOM 0 HE3 TRP A 435 0.938 -0.008 -3.190 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 0.781 2.118 -7.690 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 2.723 -0.399 -4.840 1.00 15.00 H new ATOM 0 HH2 TRP A 435 2.644 0.656 -7.055 1.00 15.00 H new ATOM 77 N THR A 436 -3.260 -0.879 -0.224 1.00 15.00 N ATOM 78 CA THR A 436 -3.700 -0.918 1.158 1.00 15.00 C ATOM 79 C THR A 436 -2.492 -1.009 2.090 1.00 15.00 C ATOM 80 O THR A 436 -1.663 -1.917 1.975 1.00 15.00 O ATOM 81 CB THR A 436 -4.702 -2.072 1.427 1.00 15.00 C ATOM 82 OG1 THR A 436 -5.214 -1.980 2.758 1.00 15.00 O ATOM 83 CG2 THR A 436 -4.068 -3.441 1.214 1.00 15.00 C ATOM 0 H THR A 436 -2.837 -1.742 -0.566 1.00 15.00 H new ATOM 0 HA THR A 436 -4.235 0.010 1.360 1.00 15.00 H new ATOM 0 HB THR A 436 -5.517 -1.967 0.711 1.00 15.00 H new ATOM 0 HG1 THR A 436 -4.590 -2.410 3.379 1.00 15.00 H new ATOM 0 HG21 THR A 436 -4.805 -4.218 1.413 1.00 15.00 H new ATOM 0 HG22 THR A 436 -3.721 -3.525 0.184 1.00 15.00 H new ATOM 0 HG23 THR A 436 -3.223 -3.560 1.892 1.00 15.00 H new ATOM 91 N GLU A 437 -2.367 -0.035 2.978 1.00 15.00 N ATOM 92 CA GLU A 437 -1.245 0.013 3.897 1.00 15.00 C ATOM 93 C GLU A 437 -1.592 -0.636 5.232 1.00 15.00 C ATOM 94 O GLU A 437 -2.519 -0.217 5.928 1.00 15.00 O ATOM 95 CB GLU A 437 -0.771 1.458 4.122 1.00 15.00 C ATOM 96 CG GLU A 437 -1.859 2.428 4.567 1.00 15.00 C ATOM 97 CD GLU A 437 -2.666 2.982 3.410 1.00 15.00 C ATOM 98 OE1 GLU A 437 -3.657 2.344 3.008 1.00 15.00 O ATOM 99 OE2 GLU A 437 -2.310 4.071 2.903 1.00 15.00 O1- ATOM 0 H GLU A 437 -3.031 0.733 3.080 1.00 15.00 H new ATOM 0 HA GLU A 437 -0.432 -0.552 3.441 1.00 15.00 H new ATOM 0 HB2 GLU A 437 0.020 1.453 4.872 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -0.330 1.829 3.197 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -2.529 1.920 5.261 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -1.402 3.254 5.112 1.00 15.00 H new ATOM 106 N TYR A 438 -0.848 -1.669 5.574 1.00 15.00 N ATOM 107 CA TYR A 438 -0.971 -2.303 6.874 1.00 15.00 C ATOM 108 C TYR A 438 0.360 -2.222 7.605 1.00 15.00 C ATOM 109 O TYR A 438 1.404 -2.572 7.056 1.00 15.00 O ATOM 110 CB TYR A 438 -1.425 -3.758 6.730 1.00 15.00 C ATOM 111 CG TYR A 438 -2.893 -3.904 6.395 1.00 15.00 C ATOM 112 CD1 TYR A 438 -3.344 -3.845 5.081 1.00 15.00 C ATOM 113 CD2 TYR A 438 -3.832 -4.091 7.401 1.00 15.00 C ATOM 114 CE1 TYR A 438 -4.689 -3.970 4.780 1.00 15.00 C ATOM 115 CE2 TYR A 438 -5.176 -4.219 7.108 1.00 15.00 C ATOM 116 CZ TYR A 438 -5.600 -4.157 5.798 1.00 15.00 C ATOM 117 OH TYR A 438 -6.943 -4.276 5.510 1.00 15.00 O ATOM 0 H TYR A 438 -0.146 -2.091 4.965 1.00 15.00 H new ATOM 0 HA TYR A 438 -1.729 -1.777 7.455 1.00 15.00 H new ATOM 0 HB2 TYR A 438 -0.834 -4.239 5.951 1.00 15.00 H new ATOM 0 HB3 TYR A 438 -1.219 -4.288 7.660 1.00 15.00 H new ATOM 0 HD1 TYR A 438 -2.633 -3.699 4.282 1.00 15.00 H new ATOM 0 HD2 TYR A 438 -3.506 -4.137 8.430 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -5.023 -3.921 3.754 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -5.892 -4.367 7.903 1.00 15.00 H new ATOM 0 HH TYR A 438 -7.446 -4.404 6.341 1.00 15.00 H new ATOM 127 N LYS A 439 0.323 -1.747 8.837 1.00 15.00 N ATOM 128 CA LYS A 439 1.539 -1.539 9.605 1.00 15.00 C ATOM 129 C LYS A 439 1.756 -2.672 10.597 1.00 15.00 C ATOM 130 O LYS A 439 0.894 -2.952 11.427 1.00 15.00 O ATOM 131 CB LYS A 439 1.472 -0.192 10.331 1.00 15.00 C ATOM 132 CG LYS A 439 2.716 0.137 11.139 1.00 15.00 C ATOM 133 CD LYS A 439 2.674 1.561 11.667 1.00 15.00 C ATOM 134 CE LYS A 439 3.919 1.896 12.472 1.00 15.00 C ATOM 135 NZ LYS A 439 3.947 1.192 13.780 1.00 15.00 N1+ ATOM 0 H LYS A 439 -0.536 -1.498 9.328 1.00 15.00 H new ATOM 0 HA LYS A 439 2.386 -1.529 8.919 1.00 15.00 H new ATOM 0 HB2 LYS A 439 1.309 0.597 9.597 1.00 15.00 H new ATOM 0 HB3 LYS A 439 0.609 -0.192 10.996 1.00 15.00 H new ATOM 0 HG2 LYS A 439 2.805 -0.559 11.973 1.00 15.00 H new ATOM 0 HG3 LYS A 439 3.601 0.004 10.517 1.00 15.00 H new ATOM 0 HD2 LYS A 439 2.581 2.256 10.833 1.00 15.00 H new ATOM 0 HD3 LYS A 439 1.790 1.692 12.291 1.00 15.00 H new ATOM 0 HE2 LYS A 439 4.805 1.626 11.897 1.00 15.00 H new ATOM 0 HE3 LYS A 439 3.963 2.972 12.639 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 4.769 1.514 14.330 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 3.075 1.402 14.306 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 4.017 0.167 13.621 1.00 15.00 H new ATOM 149 N THR A 440 2.910 -3.318 10.505 1.00 15.00 N ATOM 150 CA THR A 440 3.270 -4.357 11.451 1.00 15.00 C ATOM 151 C THR A 440 4.019 -3.733 12.626 1.00 15.00 C ATOM 152 O THR A 440 4.723 -2.727 12.457 1.00 15.00 O ATOM 153 CB THR A 440 4.135 -5.466 10.794 1.00 15.00 C ATOM 154 OG1 THR A 440 4.371 -6.537 11.720 1.00 15.00 O ATOM 155 CG2 THR A 440 5.472 -4.922 10.308 1.00 15.00 C ATOM 0 H THR A 440 3.610 -3.139 9.785 1.00 15.00 H new ATOM 0 HA THR A 440 2.352 -4.828 11.802 1.00 15.00 H new ATOM 0 HB THR A 440 3.579 -5.839 9.934 1.00 15.00 H new ATOM 0 HG1 THR A 440 4.916 -7.228 11.289 1.00 15.00 H new ATOM 0 HG21 THR A 440 6.049 -5.728 9.854 1.00 15.00 H new ATOM 0 HG22 THR A 440 5.299 -4.139 9.570 1.00 15.00 H new ATOM 0 HG23 THR A 440 6.025 -4.510 11.152 1.00 15.00 H new ATOM 163 N ALA A 441 3.862 -4.333 13.808 1.00 15.00 N ATOM 164 CA ALA A 441 4.434 -3.803 15.047 1.00 15.00 C ATOM 165 C ALA A 441 5.954 -3.703 14.968 1.00 15.00 C ATOM 166 O ALA A 441 6.580 -2.977 15.743 1.00 15.00 O ATOM 167 CB ALA A 441 4.018 -4.670 16.226 1.00 15.00 C ATOM 0 H ALA A 441 3.336 -5.198 13.933 1.00 15.00 H new ATOM 0 HA ALA A 441 4.047 -2.794 15.190 1.00 15.00 H new ATOM 0 HB1 ALA A 441 4.448 -4.268 17.143 1.00 15.00 H new ATOM 0 HB2 ALA A 441 2.931 -4.676 16.307 1.00 15.00 H new ATOM 0 HB3 ALA A 441 4.376 -5.688 16.073 1.00 15.00 H new ATOM 173 N ASP A 442 6.533 -4.425 14.018 1.00 15.00 N ATOM 174 CA ASP A 442 7.967 -4.375 13.765 1.00 15.00 C ATOM 175 C ASP A 442 8.384 -2.988 13.271 1.00 15.00 C ATOM 176 O ASP A 442 9.566 -2.650 13.236 1.00 15.00 O ATOM 177 CB ASP A 442 8.346 -5.445 12.737 1.00 15.00 C ATOM 178 CG ASP A 442 9.818 -5.437 12.390 1.00 15.00 C ATOM 179 OD1 ASP A 442 10.605 -6.089 13.105 1.00 15.00 O1- ATOM 180 OD2 ASP A 442 10.196 -4.781 11.400 1.00 15.00 O ATOM 0 H ASP A 442 6.024 -5.060 13.403 1.00 15.00 H new ATOM 0 HA ASP A 442 8.495 -4.572 14.698 1.00 15.00 H new ATOM 0 HB2 ASP A 442 8.076 -6.427 13.126 1.00 15.00 H new ATOM 0 HB3 ASP A 442 7.764 -5.291 11.829 1.00 15.00 H new ATOM 185 N GLY A 443 7.399 -2.180 12.900 1.00 15.00 N ATOM 186 CA GLY A 443 7.674 -0.843 12.429 1.00 15.00 C ATOM 187 C GLY A 443 7.874 -0.804 10.937 1.00 15.00 C ATOM 188 O GLY A 443 8.731 -0.080 10.429 1.00 15.00 O ATOM 0 H GLY A 443 6.411 -2.432 12.918 1.00 15.00 H new ATOM 0 HA2 GLY A 443 6.849 -0.185 12.702 1.00 15.00 H new ATOM 0 HA3 GLY A 443 8.566 -0.459 12.925 1.00 15.00 H new ATOM 192 N LYS A 444 7.080 -1.594 10.234 1.00 15.00 N ATOM 193 CA LYS A 444 7.128 -1.617 8.779 1.00 15.00 C ATOM 194 C LYS A 444 5.726 -1.538 8.194 1.00 15.00 C ATOM 195 O LYS A 444 4.855 -2.343 8.529 1.00 15.00 O ATOM 196 CB LYS A 444 7.842 -2.873 8.259 1.00 15.00 C ATOM 197 CG LYS A 444 9.357 -2.821 8.402 1.00 15.00 C ATOM 198 CD LYS A 444 10.043 -3.799 7.457 1.00 15.00 C ATOM 199 CE LYS A 444 9.870 -5.248 7.892 1.00 15.00 C ATOM 200 NZ LYS A 444 10.755 -5.597 9.033 1.00 15.00 N1+ ATOM 0 H LYS A 444 6.395 -2.228 10.645 1.00 15.00 H new ATOM 0 HA LYS A 444 7.697 -0.745 8.458 1.00 15.00 H new ATOM 0 HB2 LYS A 444 7.465 -3.743 8.797 1.00 15.00 H new ATOM 0 HB3 LYS A 444 7.590 -3.014 7.208 1.00 15.00 H new ATOM 0 HG2 LYS A 444 9.708 -1.810 8.197 1.00 15.00 H new ATOM 0 HG3 LYS A 444 9.634 -3.053 9.430 1.00 15.00 H new ATOM 0 HD2 LYS A 444 9.638 -3.674 6.453 1.00 15.00 H new ATOM 0 HD3 LYS A 444 11.106 -3.563 7.404 1.00 15.00 H new ATOM 0 HE2 LYS A 444 8.831 -5.420 8.173 1.00 15.00 H new ATOM 0 HE3 LYS A 444 10.086 -5.907 7.051 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 10.990 -6.609 8.993 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 11.629 -5.036 8.979 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 10.266 -5.390 9.927 1.00 15.00 H new ATOM 214 N THR A 445 5.514 -0.559 7.330 1.00 15.00 N ATOM 215 CA THR A 445 4.246 -0.410 6.643 1.00 15.00 C ATOM 216 C THR A 445 4.308 -1.087 5.283 1.00 15.00 C ATOM 217 O THR A 445 4.970 -0.598 4.369 1.00 15.00 O ATOM 218 CB THR A 445 3.877 1.073 6.456 1.00 15.00 C ATOM 219 OG1 THR A 445 4.074 1.783 7.687 1.00 15.00 O ATOM 220 CG2 THR A 445 2.429 1.218 6.020 1.00 15.00 C ATOM 0 H THR A 445 6.209 0.147 7.088 1.00 15.00 H new ATOM 0 HA THR A 445 3.479 -0.881 7.258 1.00 15.00 H new ATOM 0 HB THR A 445 4.521 1.490 5.682 1.00 15.00 H new ATOM 0 HG1 THR A 445 3.839 2.726 7.562 1.00 15.00 H new ATOM 0 HG21 THR A 445 2.191 2.274 5.894 1.00 15.00 H new ATOM 0 HG22 THR A 445 2.280 0.697 5.074 1.00 15.00 H new ATOM 0 HG23 THR A 445 1.776 0.787 6.778 1.00 15.00 H new ATOM 228 N TYR A 446 3.646 -2.226 5.162 1.00 15.00 N ATOM 229 CA TYR A 446 3.626 -2.945 3.903 1.00 15.00 C ATOM 230 C TYR A 446 2.361 -2.610 3.124 1.00 15.00 C ATOM 231 O TYR A 446 1.241 -2.808 3.602 1.00 15.00 O ATOM 232 CB TYR A 446 3.778 -4.463 4.118 1.00 15.00 C ATOM 233 CG TYR A 446 2.763 -5.094 5.048 1.00 15.00 C ATOM 234 CD1 TYR A 446 2.970 -5.122 6.420 1.00 15.00 C ATOM 235 CD2 TYR A 446 1.605 -5.679 4.550 1.00 15.00 C ATOM 236 CE1 TYR A 446 2.051 -5.709 7.268 1.00 15.00 C ATOM 237 CE2 TYR A 446 0.683 -6.266 5.391 1.00 15.00 C ATOM 238 CZ TYR A 446 0.910 -6.277 6.748 1.00 15.00 C ATOM 239 OH TYR A 446 -0.007 -6.854 7.593 1.00 15.00 O ATOM 0 H TYR A 446 3.120 -2.668 5.915 1.00 15.00 H new ATOM 0 HA TYR A 446 4.483 -2.624 3.311 1.00 15.00 H new ATOM 0 HB2 TYR A 446 3.714 -4.958 3.149 1.00 15.00 H new ATOM 0 HB3 TYR A 446 4.776 -4.659 4.511 1.00 15.00 H new ATOM 0 HD1 TYR A 446 3.864 -4.678 6.831 1.00 15.00 H new ATOM 0 HD2 TYR A 446 1.424 -5.674 3.485 1.00 15.00 H new ATOM 0 HE1 TYR A 446 2.227 -5.722 8.334 1.00 15.00 H new ATOM 0 HE2 TYR A 446 -0.212 -6.715 4.987 1.00 15.00 H new ATOM 0 HH TYR A 446 -0.756 -7.208 7.070 1.00 15.00 H new ATOM 249 N TYR A 447 2.558 -2.061 1.940 1.00 15.00 N ATOM 250 CA TYR A 447 1.463 -1.697 1.063 1.00 15.00 C ATOM 251 C TYR A 447 1.157 -2.841 0.110 1.00 15.00 C ATOM 252 O TYR A 447 1.972 -3.177 -0.755 1.00 15.00 O ATOM 253 CB TYR A 447 1.806 -0.444 0.250 1.00 15.00 C ATOM 254 CG TYR A 447 1.936 0.827 1.066 1.00 15.00 C ATOM 255 CD1 TYR A 447 3.044 1.056 1.876 1.00 15.00 C ATOM 256 CD2 TYR A 447 0.950 1.806 1.013 1.00 15.00 C ATOM 257 CE1 TYR A 447 3.163 2.219 2.610 1.00 15.00 C ATOM 258 CE2 TYR A 447 1.066 2.974 1.743 1.00 15.00 C ATOM 259 CZ TYR A 447 2.172 3.175 2.540 1.00 15.00 C ATOM 260 OH TYR A 447 2.289 4.337 3.268 1.00 15.00 O ATOM 0 H TYR A 447 3.482 -1.855 1.560 1.00 15.00 H new ATOM 0 HA TYR A 447 0.591 -1.488 1.682 1.00 15.00 H new ATOM 0 HB2 TYR A 447 2.743 -0.617 -0.279 1.00 15.00 H new ATOM 0 HB3 TYR A 447 1.035 -0.296 -0.506 1.00 15.00 H new ATOM 0 HD1 TYR A 447 3.824 0.311 1.931 1.00 15.00 H new ATOM 0 HD2 TYR A 447 0.080 1.651 0.392 1.00 15.00 H new ATOM 0 HE1 TYR A 447 4.028 2.379 3.236 1.00 15.00 H new ATOM 0 HE2 TYR A 447 0.293 3.726 1.689 1.00 15.00 H new ATOM 0 HH TYR A 447 1.507 4.905 3.106 1.00 15.00 H new ATOM 270 N TYR A 448 -0.011 -3.434 0.262 1.00 15.00 N ATOM 271 CA TYR A 448 -0.428 -4.499 -0.627 1.00 15.00 C ATOM 272 C TYR A 448 -1.173 -3.901 -1.806 1.00 15.00 C ATOM 273 O TYR A 448 -2.213 -3.260 -1.641 1.00 15.00 O ATOM 274 CB TYR A 448 -1.309 -5.515 0.105 1.00 15.00 C ATOM 275 CG TYR A 448 -1.876 -6.583 -0.805 1.00 15.00 C ATOM 276 CD1 TYR A 448 -1.046 -7.498 -1.440 1.00 15.00 C ATOM 277 CD2 TYR A 448 -3.246 -6.672 -1.031 1.00 15.00 C ATOM 278 CE1 TYR A 448 -1.563 -8.471 -2.275 1.00 15.00 C ATOM 279 CE2 TYR A 448 -3.770 -7.643 -1.864 1.00 15.00 C ATOM 280 CZ TYR A 448 -2.924 -8.538 -2.485 1.00 15.00 C ATOM 281 OH TYR A 448 -3.441 -9.507 -3.315 1.00 15.00 O ATOM 0 H TYR A 448 -0.685 -3.197 0.990 1.00 15.00 H new ATOM 0 HA TYR A 448 0.456 -5.028 -0.984 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -0.725 -5.991 0.892 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -2.130 -4.989 0.592 1.00 15.00 H new ATOM 0 HD1 TYR A 448 0.021 -7.449 -1.279 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -3.911 -5.971 -0.548 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -0.904 -9.175 -2.761 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -4.836 -7.700 -2.028 1.00 15.00 H new ATOM 0 HH TYR A 448 -4.416 -9.418 -3.355 1.00 15.00 H new ATOM 291 N ASN A 449 -0.618 -4.089 -2.990 1.00 15.00 N ATOM 292 CA ASN A 449 -1.180 -3.497 -4.188 1.00 15.00 C ATOM 293 C ASN A 449 -1.498 -4.549 -5.224 1.00 15.00 C ATOM 294 O ASN A 449 -0.751 -5.512 -5.407 1.00 15.00 O ATOM 295 CB ASN A 449 -0.218 -2.477 -4.791 1.00 15.00 C ATOM 296 CG ASN A 449 1.130 -3.071 -5.157 1.00 15.00 C ATOM 297 OD1 ASN A 449 1.322 -3.574 -6.265 1.00 15.00 O ATOM 298 ND2 ASN A 449 2.077 -2.995 -4.240 1.00 15.00 N ATOM 0 H ASN A 449 0.221 -4.647 -3.146 1.00 15.00 H new ATOM 0 HA ASN A 449 -2.104 -2.997 -3.897 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -0.671 -2.043 -5.682 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -0.069 -1.664 -4.081 1.00 15.00 H new ATOM 0 HD21 ASN A 449 3.009 -3.361 -4.437 1.00 15.00 H new ATOM 0 HD22 ASN A 449 1.877 -2.571 -3.334 1.00 15.00 H new ATOM 305 N ASN A 450 -2.592 -4.326 -5.930 1.00 15.00 N ATOM 306 CA ASN A 450 -2.997 -5.188 -7.025 1.00 15.00 C ATOM 307 C ASN A 450 -2.272 -4.801 -8.310 1.00 15.00 C ATOM 308 O ASN A 450 -2.553 -5.348 -9.375 1.00 15.00 O ATOM 309 CB ASN A 450 -4.513 -5.118 -7.227 1.00 15.00 C ATOM 310 CG ASN A 450 -5.016 -3.696 -7.368 1.00 15.00 C ATOM 311 OD1 ASN A 450 -5.349 -3.048 -6.377 1.00 15.00 O ATOM 312 ND2 ASN A 450 -5.072 -3.202 -8.593 1.00 15.00 N ATOM 0 H ASN A 450 -3.224 -3.543 -5.760 1.00 15.00 H new ATOM 0 HA ASN A 450 -2.726 -6.213 -6.773 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -4.784 -5.685 -8.117 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -5.011 -5.594 -6.382 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -5.401 -2.248 -8.744 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -4.786 -3.774 -9.387 1.00 15.00 H new ATOM 319 N ARG A 451 -1.330 -3.854 -8.208 1.00 15.00 N ATOM 320 CA ARG A 451 -0.479 -3.515 -9.344 1.00 15.00 C ATOM 321 C ARG A 451 0.320 -4.747 -9.750 1.00 15.00 C ATOM 322 O ARG A 451 0.268 -5.189 -10.898 1.00 15.00 O ATOM 323 CB ARG A 451 0.470 -2.344 -9.028 1.00 15.00 C ATOM 324 CG ARG A 451 1.457 -2.046 -10.157 1.00 15.00 C ATOM 325 CD ARG A 451 2.382 -0.877 -9.836 1.00 15.00 C ATOM 326 NE ARG A 451 1.709 0.421 -9.931 1.00 15.00 N ATOM 327 CZ ARG A 451 2.286 1.587 -9.623 1.00 15.00 C ATOM 328 NH1 ARG A 451 3.555 1.628 -9.230 1.00 15.00 N1+ ATOM 329 NH2 ARG A 451 1.595 2.718 -9.713 1.00 15.00 N ATOM 0 H ARG A 451 -1.143 -3.318 -7.360 1.00 15.00 H new ATOM 0 HA ARG A 451 -1.118 -3.193 -10.166 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -0.121 -1.451 -8.826 1.00 15.00 H new ATOM 0 HB3 ARG A 451 1.026 -2.571 -8.119 1.00 15.00 H new ATOM 0 HG2 ARG A 451 2.056 -2.935 -10.354 1.00 15.00 H new ATOM 0 HG3 ARG A 451 0.903 -1.826 -11.070 1.00 15.00 H new ATOM 0 HD2 ARG A 451 2.782 -1.001 -8.830 1.00 15.00 H new ATOM 0 HD3 ARG A 451 3.231 -0.892 -10.520 1.00 15.00 H new ATOM 0 HE ARG A 451 0.741 0.436 -10.252 1.00 15.00 H new ATOM 0 HH11 ARG A 451 4.096 0.766 -9.162 1.00 15.00 H new ATOM 0 HH12 ARG A 451 3.988 2.522 -8.997 1.00 15.00 H new ATOM 0 HH21 ARG A 451 0.622 2.698 -10.018 1.00 15.00 H new ATOM 0 HH22 ARG A 451 2.038 3.606 -9.477 1.00 15.00 H new ATOM 343 N THR A 452 1.053 -5.301 -8.796 1.00 15.00 N ATOM 344 CA THR A 452 1.781 -6.542 -9.016 1.00 15.00 C ATOM 345 C THR A 452 1.243 -7.684 -8.153 1.00 15.00 C ATOM 346 O THR A 452 1.758 -8.800 -8.214 1.00 15.00 O ATOM 347 CB THR A 452 3.286 -6.362 -8.752 1.00 15.00 C ATOM 348 OG1 THR A 452 3.492 -5.562 -7.577 1.00 15.00 O ATOM 349 CG2 THR A 452 3.968 -5.716 -9.945 1.00 15.00 C ATOM 0 H THR A 452 1.160 -4.910 -7.860 1.00 15.00 H new ATOM 0 HA THR A 452 1.632 -6.805 -10.063 1.00 15.00 H new ATOM 0 HB THR A 452 3.725 -7.347 -8.594 1.00 15.00 H new ATOM 0 HG1 THR A 452 4.453 -5.456 -7.418 1.00 15.00 H new ATOM 0 HG21 THR A 452 5.031 -5.598 -9.736 1.00 15.00 H new ATOM 0 HG22 THR A 452 3.838 -6.347 -10.824 1.00 15.00 H new ATOM 0 HG23 THR A 452 3.525 -4.738 -10.132 1.00 15.00 H new ATOM 357 N LEU A 453 0.210 -7.395 -7.348 1.00 15.00 N ATOM 358 CA LEU A 453 -0.336 -8.367 -6.390 1.00 15.00 C ATOM 359 C LEU A 453 0.711 -8.682 -5.326 1.00 15.00 C ATOM 360 O LEU A 453 0.703 -9.749 -4.712 1.00 15.00 O ATOM 361 CB LEU A 453 -0.796 -9.656 -7.094 1.00 15.00 C ATOM 362 CG LEU A 453 -2.124 -9.566 -7.863 1.00 15.00 C ATOM 363 CD1 LEU A 453 -3.222 -8.994 -6.979 1.00 15.00 C ATOM 364 CD2 LEU A 453 -1.976 -8.740 -9.133 1.00 15.00 C ATOM 0 H LEU A 453 -0.265 -6.493 -7.342 1.00 15.00 H new ATOM 0 HA LEU A 453 -1.212 -7.925 -5.915 1.00 15.00 H new ATOM 0 HB2 LEU A 453 -0.016 -9.965 -7.790 1.00 15.00 H new ATOM 0 HB3 LEU A 453 -0.885 -10.443 -6.346 1.00 15.00 H new ATOM 0 HG LEU A 453 -2.406 -10.578 -8.154 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -4.153 -8.939 -7.544 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -3.362 -9.637 -6.110 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -2.939 -7.995 -6.648 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -2.933 -8.697 -9.652 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -1.657 -7.730 -8.875 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -1.232 -9.201 -9.782 1.00 15.00 H new ATOM 376 N GLU A 454 1.560 -7.702 -5.071 1.00 15.00 N ATOM 377 CA GLU A 454 2.708 -7.874 -4.197 1.00 15.00 C ATOM 378 C GLU A 454 2.713 -6.785 -3.135 1.00 15.00 C ATOM 379 O GLU A 454 2.351 -5.643 -3.413 1.00 15.00 O ATOM 380 CB GLU A 454 3.989 -7.800 -5.034 1.00 15.00 C ATOM 381 CG GLU A 454 5.256 -8.149 -4.272 1.00 15.00 C ATOM 382 CD GLU A 454 5.240 -9.566 -3.740 1.00 15.00 C ATOM 383 OE1 GLU A 454 4.894 -10.490 -4.505 1.00 15.00 O1- ATOM 384 OE2 GLU A 454 5.564 -9.763 -2.554 1.00 15.00 O ATOM 0 H GLU A 454 1.473 -6.765 -5.464 1.00 15.00 H new ATOM 0 HA GLU A 454 2.654 -8.844 -3.703 1.00 15.00 H new ATOM 0 HB2 GLU A 454 3.893 -8.475 -5.884 1.00 15.00 H new ATOM 0 HB3 GLU A 454 4.088 -6.792 -5.437 1.00 15.00 H new ATOM 0 HG2 GLU A 454 6.117 -8.020 -4.927 1.00 15.00 H new ATOM 0 HG3 GLU A 454 5.380 -7.454 -3.442 1.00 15.00 H new ATOM 391 N SER A 455 3.118 -7.129 -1.926 1.00 15.00 N ATOM 392 CA SER A 455 3.202 -6.154 -0.855 1.00 15.00 C ATOM 393 C SER A 455 4.592 -5.520 -0.836 1.00 15.00 C ATOM 394 O SER A 455 5.599 -6.215 -0.699 1.00 15.00 O ATOM 395 CB SER A 455 2.891 -6.816 0.488 1.00 15.00 C ATOM 396 OG SER A 455 2.710 -5.852 1.507 1.00 15.00 O ATOM 0 H SER A 455 3.393 -8.075 -1.662 1.00 15.00 H new ATOM 0 HA SER A 455 2.465 -5.370 -1.028 1.00 15.00 H new ATOM 0 HB2 SER A 455 1.991 -7.424 0.396 1.00 15.00 H new ATOM 0 HB3 SER A 455 3.704 -7.489 0.761 1.00 15.00 H new ATOM 0 HG SER A 455 1.806 -5.477 1.446 1.00 15.00 H new ATOM 402 N THR A 456 4.642 -4.206 -0.987 1.00 15.00 N ATOM 403 CA THR A 456 5.907 -3.491 -1.012 1.00 15.00 C ATOM 404 C THR A 456 5.954 -2.460 0.115 1.00 15.00 C ATOM 405 O THR A 456 4.931 -1.888 0.483 1.00 15.00 O ATOM 406 CB THR A 456 6.141 -2.809 -2.384 1.00 15.00 C ATOM 407 OG1 THR A 456 7.422 -2.162 -2.402 1.00 15.00 O ATOM 408 CG2 THR A 456 5.045 -1.796 -2.702 1.00 15.00 C ATOM 0 H THR A 456 3.819 -3.613 -1.094 1.00 15.00 H new ATOM 0 HA THR A 456 6.708 -4.215 -0.860 1.00 15.00 H new ATOM 0 HB THR A 456 6.114 -3.585 -3.149 1.00 15.00 H new ATOM 0 HG1 THR A 456 7.564 -1.742 -3.276 1.00 15.00 H new ATOM 0 HG21 THR A 456 5.243 -1.338 -3.671 1.00 15.00 H new ATOM 0 HG22 THR A 456 4.080 -2.301 -2.729 1.00 15.00 H new ATOM 0 HG23 THR A 456 5.029 -1.024 -1.933 1.00 15.00 H new ATOM 416 N PHE A 457 7.139 -2.230 0.665 1.00 15.00 N ATOM 417 CA PHE A 457 7.296 -1.335 1.808 1.00 15.00 C ATOM 418 C PHE A 457 7.561 0.098 1.355 1.00 15.00 C ATOM 419 O PHE A 457 7.800 0.986 2.177 1.00 15.00 O ATOM 420 CB PHE A 457 8.440 -1.816 2.704 1.00 15.00 C ATOM 421 CG PHE A 457 8.219 -3.186 3.281 1.00 15.00 C ATOM 422 CD1 PHE A 457 7.474 -3.353 4.436 1.00 15.00 C ATOM 423 CD2 PHE A 457 8.763 -4.305 2.672 1.00 15.00 C ATOM 424 CE1 PHE A 457 7.271 -4.613 4.970 1.00 15.00 C ATOM 425 CE2 PHE A 457 8.564 -5.566 3.199 1.00 15.00 C ATOM 426 CZ PHE A 457 7.818 -5.720 4.352 1.00 15.00 C ATOM 0 H PHE A 457 8.009 -2.651 0.338 1.00 15.00 H new ATOM 0 HA PHE A 457 6.365 -1.349 2.374 1.00 15.00 H new ATOM 0 HB2 PHE A 457 9.365 -1.819 2.127 1.00 15.00 H new ATOM 0 HB3 PHE A 457 8.575 -1.105 3.519 1.00 15.00 H new ATOM 0 HD1 PHE A 457 7.047 -2.490 4.925 1.00 15.00 H new ATOM 0 HD2 PHE A 457 9.351 -4.190 1.773 1.00 15.00 H new ATOM 0 HE1 PHE A 457 6.685 -4.731 5.870 1.00 15.00 H new ATOM 0 HE2 PHE A 457 8.991 -6.430 2.711 1.00 15.00 H new ATOM 0 HZ PHE A 457 7.663 -6.704 4.769 1.00 15.00 H new ATOM 436 N GLU A 458 7.511 0.321 0.050 1.00 15.00 N ATOM 437 CA GLU A 458 7.724 1.650 -0.505 1.00 15.00 C ATOM 438 C GLU A 458 6.410 2.425 -0.506 1.00 15.00 C ATOM 439 O GLU A 458 5.343 1.851 -0.729 1.00 15.00 O ATOM 440 CB GLU A 458 8.295 1.546 -1.923 1.00 15.00 C ATOM 441 CG GLU A 458 7.343 0.926 -2.930 1.00 15.00 C ATOM 442 CD GLU A 458 8.029 0.565 -4.227 1.00 15.00 C ATOM 443 OE1 GLU A 458 8.382 1.481 -5.000 1.00 15.00 O ATOM 444 OE2 GLU A 458 8.219 -0.643 -4.485 1.00 15.00 O1- ATOM 0 H GLU A 458 7.325 -0.402 -0.645 1.00 15.00 H new ATOM 0 HA GLU A 458 8.444 2.186 0.113 1.00 15.00 H new ATOM 0 HB2 GLU A 458 8.571 2.543 -2.266 1.00 15.00 H new ATOM 0 HB3 GLU A 458 9.210 0.955 -1.892 1.00 15.00 H new ATOM 0 HG2 GLU A 458 6.895 0.031 -2.498 1.00 15.00 H new ATOM 0 HG3 GLU A 458 6.530 1.623 -3.134 1.00 15.00 H new ATOM 451 N LYS A 459 6.491 3.727 -0.268 1.00 15.00 N ATOM 452 CA LYS A 459 5.297 4.554 -0.146 1.00 15.00 C ATOM 453 C LYS A 459 4.869 5.125 -1.502 1.00 15.00 C ATOM 454 O LYS A 459 5.579 5.940 -2.096 1.00 15.00 O ATOM 455 CB LYS A 459 5.536 5.672 0.874 1.00 15.00 C ATOM 456 CG LYS A 459 5.819 5.139 2.272 1.00 15.00 C ATOM 457 CD LYS A 459 6.055 6.257 3.275 1.00 15.00 C ATOM 458 CE LYS A 459 6.367 5.699 4.658 1.00 15.00 C ATOM 459 NZ LYS A 459 6.626 6.770 5.656 1.00 15.00 N1+ ATOM 0 H LYS A 459 7.369 4.233 -0.156 1.00 15.00 H new ATOM 0 HA LYS A 459 4.480 3.926 0.210 1.00 15.00 H new ATOM 0 HB2 LYS A 459 6.376 6.285 0.546 1.00 15.00 H new ATOM 0 HB3 LYS A 459 4.661 6.322 0.907 1.00 15.00 H new ATOM 0 HG2 LYS A 459 4.980 4.527 2.603 1.00 15.00 H new ATOM 0 HG3 LYS A 459 6.694 4.490 2.241 1.00 15.00 H new ATOM 0 HD2 LYS A 459 6.881 6.883 2.938 1.00 15.00 H new ATOM 0 HD3 LYS A 459 5.172 6.894 3.328 1.00 15.00 H new ATOM 0 HE2 LYS A 459 5.532 5.085 4.996 1.00 15.00 H new ATOM 0 HE3 LYS A 459 7.238 5.046 4.595 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 6.833 6.341 6.580 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 7.439 7.341 5.349 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 5.787 7.379 5.738 1.00 15.00 H new ATOM 473 N PRO A 460 3.707 4.671 -2.016 1.00 15.00 N ATOM 474 CA PRO A 460 3.151 5.131 -3.301 1.00 15.00 C ATOM 475 C PRO A 460 2.835 6.623 -3.312 1.00 15.00 C ATOM 476 O PRO A 460 2.373 7.184 -2.317 1.00 15.00 O ATOM 477 CB PRO A 460 1.848 4.336 -3.442 1.00 15.00 C ATOM 478 CG PRO A 460 1.992 3.180 -2.520 1.00 15.00 C ATOM 479 CD PRO A 460 2.849 3.653 -1.389 1.00 15.00 C ATOM 0 HA PRO A 460 3.864 4.976 -4.111 1.00 15.00 H new ATOM 0 HB2 PRO A 460 0.985 4.946 -3.176 1.00 15.00 H new ATOM 0 HB3 PRO A 460 1.699 4.004 -4.469 1.00 15.00 H new ATOM 0 HG2 PRO A 460 1.019 2.847 -2.158 1.00 15.00 H new ATOM 0 HG3 PRO A 460 2.451 2.332 -3.028 1.00 15.00 H new ATOM 0 HD2 PRO A 460 2.251 4.074 -0.580 1.00 15.00 H new ATOM 0 HD3 PRO A 460 3.436 2.840 -0.962 1.00 15.00 H new ATOM 487 N GLN A 461 3.030 7.242 -4.467 1.00 15.00 N ATOM 488 CA GLN A 461 2.819 8.675 -4.623 1.00 15.00 C ATOM 489 C GLN A 461 1.562 8.942 -5.449 1.00 15.00 C ATOM 490 O GLN A 461 1.127 10.084 -5.593 1.00 15.00 O ATOM 491 CB GLN A 461 4.042 9.309 -5.287 1.00 15.00 C ATOM 492 CG GLN A 461 5.338 9.010 -4.551 1.00 15.00 C ATOM 493 CD GLN A 461 5.384 9.628 -3.168 1.00 15.00 C ATOM 494 OE1 GLN A 461 4.840 10.708 -2.939 1.00 15.00 O ATOM 495 NE2 GLN A 461 6.022 8.942 -2.236 1.00 15.00 N ATOM 0 H GLN A 461 3.337 6.770 -5.317 1.00 15.00 H new ATOM 0 HA GLN A 461 2.681 9.122 -3.639 1.00 15.00 H new ATOM 0 HB2 GLN A 461 4.121 8.947 -6.312 1.00 15.00 H new ATOM 0 HB3 GLN A 461 3.901 10.389 -5.340 1.00 15.00 H new ATOM 0 HG2 GLN A 461 5.461 7.930 -4.466 1.00 15.00 H new ATOM 0 HG3 GLN A 461 6.178 9.381 -5.138 1.00 15.00 H new ATOM 0 HE21 GLN A 461 6.459 8.050 -2.469 1.00 15.00 H new ATOM 0 HE22 GLN A 461 6.077 9.304 -1.284 1.00 15.00 H new ATOM 504 N GLU A 462 0.991 7.877 -5.997 1.00 15.00 N ATOM 505 CA GLU A 462 -0.245 7.975 -6.766 1.00 15.00 C ATOM 506 C GLU A 462 -1.459 7.700 -5.885 1.00 15.00 C ATOM 507 O GLU A 462 -2.598 7.759 -6.343 1.00 15.00 O ATOM 508 CB GLU A 462 -0.234 7.010 -7.962 1.00 15.00 C ATOM 509 CG GLU A 462 0.212 5.589 -7.638 1.00 15.00 C ATOM 510 CD GLU A 462 1.721 5.438 -7.621 1.00 15.00 C ATOM 511 OE1 GLU A 462 2.308 5.185 -8.698 1.00 15.00 O1- ATOM 512 OE2 GLU A 462 2.325 5.574 -6.538 1.00 15.00 O ATOM 0 H GLU A 462 1.365 6.931 -5.923 1.00 15.00 H new ATOM 0 HA GLU A 462 -0.313 8.994 -7.146 1.00 15.00 H new ATOM 0 HB2 GLU A 462 -1.236 6.972 -8.388 1.00 15.00 H new ATOM 0 HB3 GLU A 462 0.424 7.415 -8.731 1.00 15.00 H new ATOM 0 HG2 GLU A 462 -0.189 5.299 -6.667 1.00 15.00 H new ATOM 0 HG3 GLU A 462 -0.209 4.904 -8.374 1.00 15.00 H new