USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 210 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 439 LYS NZ :NH3+ -143:sc= 1.23 (180deg=0) USER MOD Set 1.2: A 447 TYR OH : rot 180:sc= 1.02 USER MOD Single : A 436 THR OG1 : rot 81:sc= 0.732 USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD Single : A 440 THR OG1 : rot 180:sc= -0.649 USER MOD Single : A 444 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0 USER MOD Single : A 448 TYR OH : rot 180:sc= -0.102 USER MOD Single : A 449 ASN : amide:sc= -2.02! C(o=-2!,f=-6.7!) USER MOD Single : A 450 ASN : amide:sc= -0.0277 X(o=-0.028,f=-0.3) USER MOD Single : A 452 THR OG1 : rot -123:sc= -1.95! USER MOD Single : A 455 SER OG : rot 180:sc= 0 USER MOD Single : A 456 THR OG1 : rot -110:sc= -1.51 USER MOD Single : A 459 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N TRP A 435 -2.233 5.347 -1.085 1.00 15.00 N ATOM 54 CA TRP A 435 -2.051 3.920 -0.890 1.00 15.00 C ATOM 55 C TRP A 435 -2.132 3.613 0.599 1.00 15.00 C ATOM 56 O TRP A 435 -1.570 4.347 1.415 1.00 15.00 O ATOM 57 CB TRP A 435 -0.680 3.500 -1.457 1.00 15.00 C ATOM 58 CG TRP A 435 -0.381 4.148 -2.780 1.00 15.00 C ATOM 59 CD1 TRP A 435 0.216 5.362 -2.976 1.00 15.00 C ATOM 60 CD2 TRP A 435 -0.690 3.642 -4.084 1.00 15.00 C ATOM 61 NE1 TRP A 435 0.268 5.652 -4.317 1.00 15.00 N ATOM 62 CE2 TRP A 435 -0.278 4.611 -5.016 1.00 15.00 C ATOM 63 CE3 TRP A 435 -1.283 2.469 -4.555 1.00 15.00 C ATOM 64 CZ2 TRP A 435 -0.445 4.444 -6.386 1.00 15.00 C ATOM 65 CZ3 TRP A 435 -1.456 2.308 -5.916 1.00 15.00 C ATOM 66 CH2 TRP A 435 -1.040 3.291 -6.815 1.00 15.00 C ATOM 0 HA TRP A 435 -2.829 3.363 -1.411 1.00 15.00 H new ATOM 0 HB2 TRP A 435 0.101 3.762 -0.743 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -0.655 2.416 -1.573 1.00 15.00 H new ATOM 0 HD1 TRP A 435 0.592 6.000 -2.190 1.00 15.00 H new ATOM 0 HE1 TRP A 435 0.651 6.505 -4.725 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -1.601 1.700 -3.867 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -0.116 5.198 -7.086 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -1.920 1.408 -6.290 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -1.192 3.137 -7.873 1.00 15.00 H new ATOM 77 N THR A 436 -2.802 2.528 0.958 1.00 15.00 N ATOM 78 CA THR A 436 -2.953 2.179 2.345 1.00 15.00 C ATOM 79 C THR A 436 -1.791 1.308 2.754 1.00 15.00 C ATOM 80 O THR A 436 -1.551 0.252 2.143 1.00 15.00 O ATOM 81 CB THR A 436 -4.276 1.419 2.589 1.00 15.00 C ATOM 82 OG1 THR A 436 -5.382 2.195 2.111 1.00 15.00 O ATOM 83 CG2 THR A 436 -4.472 1.105 4.066 1.00 15.00 C ATOM 0 H THR A 436 -3.245 1.882 0.304 1.00 15.00 H new ATOM 0 HA THR A 436 -2.974 3.094 2.938 1.00 15.00 H new ATOM 0 HB THR A 436 -4.226 0.477 2.044 1.00 15.00 H new ATOM 0 HG1 THR A 436 -5.471 2.076 1.142 1.00 15.00 H new ATOM 0 HG21 THR A 436 -5.412 0.570 4.203 1.00 15.00 H new ATOM 0 HG22 THR A 436 -3.647 0.486 4.419 1.00 15.00 H new ATOM 0 HG23 THR A 436 -4.497 2.034 4.635 1.00 15.00 H new ATOM 91 N GLU A 437 -1.101 1.747 3.807 1.00 15.00 N ATOM 92 CA GLU A 437 0.103 1.096 4.276 1.00 15.00 C ATOM 93 C GLU A 437 -0.324 0.052 5.271 1.00 15.00 C ATOM 94 O GLU A 437 -0.675 0.342 6.416 1.00 15.00 O ATOM 95 CB GLU A 437 1.064 2.093 4.946 1.00 15.00 C ATOM 96 CG GLU A 437 0.991 3.515 4.401 1.00 15.00 C ATOM 97 CD GLU A 437 -0.034 4.367 5.128 1.00 15.00 C ATOM 98 OE1 GLU A 437 -1.230 4.008 5.132 1.00 15.00 O1- ATOM 99 OE2 GLU A 437 0.357 5.393 5.721 1.00 15.00 O ATOM 0 H GLU A 437 -1.369 2.566 4.353 1.00 15.00 H new ATOM 0 HA GLU A 437 0.638 0.656 3.434 1.00 15.00 H new ATOM 0 HB2 GLU A 437 0.853 2.117 6.015 1.00 15.00 H new ATOM 0 HB3 GLU A 437 2.084 1.726 4.831 1.00 15.00 H new ATOM 0 HG2 GLU A 437 1.972 3.983 4.485 1.00 15.00 H new ATOM 0 HG3 GLU A 437 0.743 3.481 3.340 1.00 15.00 H new ATOM 106 N TYR A 438 -0.353 -1.159 4.782 1.00 15.00 N ATOM 107 CA TYR A 438 -1.089 -2.212 5.412 1.00 15.00 C ATOM 108 C TYR A 438 -0.126 -3.312 5.818 1.00 15.00 C ATOM 109 O TYR A 438 0.199 -4.196 5.026 1.00 15.00 O ATOM 110 CB TYR A 438 -2.111 -2.671 4.374 1.00 15.00 C ATOM 111 CG TYR A 438 -3.416 -3.211 4.878 1.00 15.00 C ATOM 112 CD1 TYR A 438 -3.547 -3.890 6.081 1.00 15.00 C ATOM 113 CD2 TYR A 438 -4.541 -3.028 4.096 1.00 15.00 C ATOM 114 CE1 TYR A 438 -4.780 -4.368 6.485 1.00 15.00 C ATOM 115 CE2 TYR A 438 -5.764 -3.492 4.482 1.00 15.00 C ATOM 116 CZ TYR A 438 -5.888 -4.166 5.681 1.00 15.00 C ATOM 117 OH TYR A 438 -7.113 -4.644 6.077 1.00 15.00 O ATOM 0 H TYR A 438 0.136 -1.440 3.932 1.00 15.00 H new ATOM 0 HA TYR A 438 -1.602 -1.903 6.323 1.00 15.00 H new ATOM 0 HB2 TYR A 438 -2.327 -1.827 3.719 1.00 15.00 H new ATOM 0 HB3 TYR A 438 -1.644 -3.440 3.759 1.00 15.00 H new ATOM 0 HD1 TYR A 438 -2.680 -4.046 6.706 1.00 15.00 H new ATOM 0 HD2 TYR A 438 -4.449 -2.504 3.156 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -4.878 -4.896 7.422 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -6.629 -3.334 3.855 1.00 15.00 H new ATOM 0 HH TYR A 438 -7.786 -4.418 5.402 1.00 15.00 H new ATOM 127 N LYS A 439 0.393 -3.197 7.029 1.00 15.00 N ATOM 128 CA LYS A 439 1.381 -4.134 7.515 1.00 15.00 C ATOM 129 C LYS A 439 0.923 -4.756 8.836 1.00 15.00 C ATOM 130 O LYS A 439 0.637 -4.030 9.790 1.00 15.00 O ATOM 131 CB LYS A 439 2.733 -3.449 7.722 1.00 15.00 C ATOM 132 CG LYS A 439 3.365 -2.932 6.440 1.00 15.00 C ATOM 133 CD LYS A 439 4.849 -2.657 6.626 1.00 15.00 C ATOM 134 CE LYS A 439 5.472 -2.093 5.362 1.00 15.00 C ATOM 135 NZ LYS A 439 5.149 -0.654 5.169 1.00 15.00 N1+ ATOM 0 H LYS A 439 0.144 -2.462 7.691 1.00 15.00 H new ATOM 0 HA LYS A 439 1.493 -4.916 6.764 1.00 15.00 H new ATOM 0 HB2 LYS A 439 2.605 -2.616 8.414 1.00 15.00 H new ATOM 0 HB3 LYS A 439 3.418 -4.154 8.194 1.00 15.00 H new ATOM 0 HG2 LYS A 439 3.226 -3.663 5.643 1.00 15.00 H new ATOM 0 HG3 LYS A 439 2.860 -2.018 6.126 1.00 15.00 H new ATOM 0 HD2 LYS A 439 4.990 -1.954 7.447 1.00 15.00 H new ATOM 0 HD3 LYS A 439 5.359 -3.579 6.904 1.00 15.00 H new ATOM 0 HE2 LYS A 439 6.554 -2.218 5.406 1.00 15.00 H new ATOM 0 HE3 LYS A 439 5.120 -2.661 4.501 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 5.007 -0.463 4.157 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 4.280 -0.420 5.690 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 5.933 -0.071 5.525 1.00 15.00 H new ATOM 149 N THR A 440 0.847 -6.080 8.910 1.00 15.00 N ATOM 150 CA THR A 440 0.496 -6.739 10.151 1.00 15.00 C ATOM 151 C THR A 440 1.665 -7.580 10.631 1.00 15.00 C ATOM 152 O THR A 440 2.469 -8.053 9.819 1.00 15.00 O ATOM 153 CB THR A 440 -0.762 -7.622 10.011 1.00 15.00 C ATOM 154 OG1 THR A 440 -0.557 -8.616 9.005 1.00 15.00 O ATOM 155 CG2 THR A 440 -1.980 -6.781 9.659 1.00 15.00 C ATOM 0 H THR A 440 1.023 -6.710 8.128 1.00 15.00 H new ATOM 0 HA THR A 440 0.268 -5.963 10.881 1.00 15.00 H new ATOM 0 HB THR A 440 -0.941 -8.109 10.969 1.00 15.00 H new ATOM 0 HG1 THR A 440 -1.360 -9.172 8.926 1.00 15.00 H new ATOM 0 HG21 THR A 440 -2.853 -7.427 9.566 1.00 15.00 H new ATOM 0 HG22 THR A 440 -2.154 -6.046 10.445 1.00 15.00 H new ATOM 0 HG23 THR A 440 -1.806 -6.267 8.714 1.00 15.00 H new ATOM 163 N ALA A 441 1.775 -7.742 11.943 1.00 15.00 N ATOM 164 CA ALA A 441 2.849 -8.528 12.550 1.00 15.00 C ATOM 165 C ALA A 441 2.764 -10.008 12.160 1.00 15.00 C ATOM 166 O ALA A 441 3.539 -10.833 12.639 1.00 15.00 O ATOM 167 CB ALA A 441 2.812 -8.374 14.061 1.00 15.00 C ATOM 0 H ALA A 441 1.126 -7.335 12.617 1.00 15.00 H new ATOM 0 HA ALA A 441 3.797 -8.147 12.171 1.00 15.00 H new ATOM 0 HB1 ALA A 441 3.614 -8.962 14.506 1.00 15.00 H new ATOM 0 HB2 ALA A 441 2.943 -7.324 14.323 1.00 15.00 H new ATOM 0 HB3 ALA A 441 1.852 -8.725 14.439 1.00 15.00 H new ATOM 173 N ASP A 442 1.813 -10.333 11.293 1.00 15.00 N ATOM 174 CA ASP A 442 1.681 -11.677 10.747 1.00 15.00 C ATOM 175 C ASP A 442 2.520 -11.802 9.474 1.00 15.00 C ATOM 176 O ASP A 442 2.625 -12.874 8.874 1.00 15.00 O ATOM 177 CB ASP A 442 0.202 -11.972 10.458 1.00 15.00 C ATOM 178 CG ASP A 442 -0.036 -13.379 9.949 1.00 15.00 C ATOM 179 OD1 ASP A 442 0.048 -14.330 10.754 1.00 15.00 O1- ATOM 180 OD2 ASP A 442 -0.313 -13.542 8.744 1.00 15.00 O ATOM 0 H ASP A 442 1.114 -9.674 10.950 1.00 15.00 H new ATOM 0 HA ASP A 442 2.045 -12.405 11.472 1.00 15.00 H new ATOM 0 HB2 ASP A 442 -0.377 -11.819 11.369 1.00 15.00 H new ATOM 0 HB3 ASP A 442 -0.167 -11.258 9.721 1.00 15.00 H new ATOM 185 N GLY A 443 3.151 -10.697 9.091 1.00 15.00 N ATOM 186 CA GLY A 443 3.953 -10.668 7.885 1.00 15.00 C ATOM 187 C GLY A 443 3.144 -10.261 6.668 1.00 15.00 C ATOM 188 O GLY A 443 3.149 -10.948 5.648 1.00 15.00 O ATOM 0 H GLY A 443 3.119 -9.814 9.601 1.00 15.00 H new ATOM 0 HA2 GLY A 443 4.781 -9.972 8.018 1.00 15.00 H new ATOM 0 HA3 GLY A 443 4.389 -11.653 7.717 1.00 15.00 H new ATOM 192 N LYS A 444 2.446 -9.137 6.781 1.00 15.00 N ATOM 193 CA LYS A 444 1.644 -8.614 5.682 1.00 15.00 C ATOM 194 C LYS A 444 2.215 -7.283 5.202 1.00 15.00 C ATOM 195 O LYS A 444 2.313 -6.339 5.980 1.00 15.00 O ATOM 196 CB LYS A 444 0.189 -8.426 6.131 1.00 15.00 C ATOM 197 CG LYS A 444 -0.736 -7.887 5.048 1.00 15.00 C ATOM 198 CD LYS A 444 -2.160 -7.687 5.553 1.00 15.00 C ATOM 199 CE LYS A 444 -2.777 -9.004 6.004 1.00 15.00 C ATOM 200 NZ LYS A 444 -4.209 -8.859 6.379 1.00 15.00 N1+ ATOM 0 H LYS A 444 2.420 -8.568 7.627 1.00 15.00 H new ATOM 0 HA LYS A 444 1.671 -9.329 4.859 1.00 15.00 H new ATOM 0 HB2 LYS A 444 -0.198 -9.383 6.480 1.00 15.00 H new ATOM 0 HB3 LYS A 444 0.169 -7.745 6.982 1.00 15.00 H new ATOM 0 HG2 LYS A 444 -0.347 -6.938 4.679 1.00 15.00 H new ATOM 0 HG3 LYS A 444 -0.745 -8.577 4.204 1.00 15.00 H new ATOM 0 HD2 LYS A 444 -2.158 -6.981 6.383 1.00 15.00 H new ATOM 0 HD3 LYS A 444 -2.770 -7.249 4.763 1.00 15.00 H new ATOM 0 HE2 LYS A 444 -2.686 -9.738 5.203 1.00 15.00 H new ATOM 0 HE3 LYS A 444 -2.218 -9.391 6.856 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 -4.584 -9.781 6.679 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 -4.296 -8.179 7.161 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 -4.749 -8.515 5.560 1.00 15.00 H new ATOM 214 N THR A 445 2.619 -7.227 3.937 1.00 15.00 N ATOM 215 CA THR A 445 3.079 -5.985 3.324 1.00 15.00 C ATOM 216 C THR A 445 2.197 -5.636 2.126 1.00 15.00 C ATOM 217 O THR A 445 2.432 -6.091 1.008 1.00 15.00 O ATOM 218 CB THR A 445 4.555 -6.085 2.880 1.00 15.00 C ATOM 219 OG1 THR A 445 5.376 -6.460 3.997 1.00 15.00 O ATOM 220 CG2 THR A 445 5.049 -4.761 2.304 1.00 15.00 C ATOM 0 H THR A 445 2.637 -8.033 3.312 1.00 15.00 H new ATOM 0 HA THR A 445 3.006 -5.196 4.072 1.00 15.00 H new ATOM 0 HB THR A 445 4.623 -6.845 2.101 1.00 15.00 H new ATOM 0 HG1 THR A 445 6.311 -6.524 3.709 1.00 15.00 H new ATOM 0 HG21 THR A 445 6.091 -4.862 2.000 1.00 15.00 H new ATOM 0 HG22 THR A 445 4.443 -4.492 1.439 1.00 15.00 H new ATOM 0 HG23 THR A 445 4.966 -3.981 3.061 1.00 15.00 H new ATOM 228 N LEU A 446 1.172 -4.841 2.382 1.00 15.00 N ATOM 229 CA LEU A 446 0.148 -4.545 1.391 1.00 15.00 C ATOM 230 C LEU A 446 -0.043 -3.043 1.235 1.00 15.00 C ATOM 231 O LEU A 446 -0.041 -2.308 2.218 1.00 15.00 O ATOM 232 CB LEU A 446 -1.151 -5.236 1.834 1.00 15.00 C ATOM 233 CG LEU A 446 -2.484 -4.709 1.276 1.00 15.00 C ATOM 234 CD1 LEU A 446 -2.512 -4.610 -0.237 1.00 15.00 C ATOM 235 CD2 LEU A 446 -3.659 -5.529 1.788 1.00 15.00 C ATOM 0 H LEU A 446 1.025 -4.382 3.281 1.00 15.00 H new ATOM 0 HA LEU A 446 0.449 -4.921 0.413 1.00 15.00 H new ATOM 0 HB2 LEU A 446 -1.074 -6.291 1.569 1.00 15.00 H new ATOM 0 HB3 LEU A 446 -1.202 -5.183 2.922 1.00 15.00 H new ATOM 0 HG LEU A 446 -2.579 -3.689 1.649 1.00 15.00 H new ATOM 0 HD11 LEU A 446 -3.482 -4.231 -0.559 1.00 15.00 H new ATOM 0 HD12 LEU A 446 -1.728 -3.931 -0.572 1.00 15.00 H new ATOM 0 HD13 LEU A 446 -2.346 -5.597 -0.669 1.00 15.00 H new ATOM 0 HD21 LEU A 446 -4.587 -5.132 1.376 1.00 15.00 H new ATOM 0 HD22 LEU A 446 -3.540 -6.568 1.479 1.00 15.00 H new ATOM 0 HD23 LEU A 446 -3.693 -5.476 2.876 1.00 15.00 H new ATOM 247 N TYR A 447 -0.180 -2.592 -0.005 1.00 15.00 N ATOM 248 CA TYR A 447 -0.531 -1.208 -0.273 1.00 15.00 C ATOM 249 C TYR A 447 -1.783 -1.144 -1.141 1.00 15.00 C ATOM 250 O TYR A 447 -1.716 -1.203 -2.369 1.00 15.00 O ATOM 251 CB TYR A 447 0.639 -0.459 -0.912 1.00 15.00 C ATOM 252 CG TYR A 447 1.877 -0.495 -0.046 1.00 15.00 C ATOM 253 CD1 TYR A 447 1.940 0.257 1.116 1.00 15.00 C ATOM 254 CD2 TYR A 447 2.962 -1.301 -0.368 1.00 15.00 C ATOM 255 CE1 TYR A 447 3.048 0.210 1.939 1.00 15.00 C ATOM 256 CE2 TYR A 447 4.078 -1.348 0.446 1.00 15.00 C ATOM 257 CZ TYR A 447 4.114 -0.594 1.598 1.00 15.00 C ATOM 258 OH TYR A 447 5.217 -0.651 2.420 1.00 15.00 O ATOM 0 H TYR A 447 -0.053 -3.166 -0.839 1.00 15.00 H new ATOM 0 HA TYR A 447 -0.750 -0.712 0.673 1.00 15.00 H new ATOM 0 HB2 TYR A 447 0.864 -0.899 -1.884 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.352 0.577 -1.090 1.00 15.00 H new ATOM 0 HD1 TYR A 447 1.108 0.891 1.383 1.00 15.00 H new ATOM 0 HD2 TYR A 447 2.933 -1.899 -1.267 1.00 15.00 H new ATOM 0 HE1 TYR A 447 3.079 0.799 2.844 1.00 15.00 H new ATOM 0 HE2 TYR A 447 4.918 -1.973 0.180 1.00 15.00 H new ATOM 0 HH TYR A 447 5.879 -1.264 2.037 1.00 15.00 H new ATOM 268 N TYR A 448 -2.926 -1.108 -0.468 1.00 15.00 N ATOM 269 CA TYR A 448 -4.238 -1.047 -1.131 1.00 15.00 C ATOM 270 C TYR A 448 -4.679 0.403 -1.371 1.00 15.00 C ATOM 271 O TYR A 448 -4.812 1.181 -0.431 1.00 15.00 O ATOM 272 CB TYR A 448 -5.263 -1.808 -0.269 1.00 15.00 C ATOM 273 CG TYR A 448 -6.727 -1.549 -0.587 1.00 15.00 C ATOM 274 CD1 TYR A 448 -7.344 -2.083 -1.719 1.00 15.00 C ATOM 275 CD2 TYR A 448 -7.505 -0.792 0.282 1.00 15.00 C ATOM 276 CE1 TYR A 448 -8.694 -1.865 -1.966 1.00 15.00 C ATOM 277 CE2 TYR A 448 -8.844 -0.568 0.038 1.00 15.00 C ATOM 278 CZ TYR A 448 -9.433 -1.106 -1.083 1.00 15.00 C ATOM 279 OH TYR A 448 -10.774 -0.891 -1.313 1.00 15.00 O ATOM 0 H TYR A 448 -2.978 -1.120 0.551 1.00 15.00 H new ATOM 0 HA TYR A 448 -4.168 -1.517 -2.112 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -5.073 -2.876 -0.373 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -5.089 -1.553 0.776 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -6.764 -2.674 -2.413 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -7.051 -0.370 1.167 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -9.161 -2.287 -2.843 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -9.428 0.027 0.724 1.00 15.00 H new ATOM 0 HH TYR A 448 -11.144 -0.337 -0.594 1.00 15.00 H new ATOM 289 N ASN A 449 -4.904 0.758 -2.635 1.00 15.00 N ATOM 290 CA ASN A 449 -5.279 2.127 -3.004 1.00 15.00 C ATOM 291 C ASN A 449 -6.489 2.142 -3.925 1.00 15.00 C ATOM 292 O ASN A 449 -6.673 1.243 -4.743 1.00 15.00 O ATOM 293 CB ASN A 449 -4.090 2.844 -3.641 1.00 15.00 C ATOM 294 CG ASN A 449 -4.412 4.222 -4.216 1.00 15.00 C ATOM 295 OD1 ASN A 449 -5.299 4.920 -3.741 1.00 15.00 O ATOM 296 ND2 ASN A 449 -3.625 4.667 -5.186 1.00 15.00 N ATOM 0 H ASN A 449 -4.833 0.116 -3.425 1.00 15.00 H new ATOM 0 HA ASN A 449 -5.560 2.662 -2.096 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -3.304 2.951 -2.893 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -3.689 2.217 -4.437 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -3.751 5.610 -5.553 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -2.893 4.066 -5.565 1.00 15.00 H new ATOM 303 N ASN A 450 -7.264 3.213 -3.834 1.00 15.00 N ATOM 304 CA ASN A 450 -8.584 3.282 -4.425 1.00 15.00 C ATOM 305 C ASN A 450 -8.485 3.796 -5.845 1.00 15.00 C ATOM 306 O ASN A 450 -9.500 4.091 -6.476 1.00 15.00 O ATOM 307 CB ASN A 450 -9.507 4.175 -3.583 1.00 15.00 C ATOM 308 CG ASN A 450 -9.047 5.619 -3.518 1.00 15.00 C ATOM 309 OD1 ASN A 450 -8.209 5.977 -2.690 1.00 15.00 O ATOM 310 ND2 ASN A 450 -9.613 6.462 -4.365 1.00 15.00 N ATOM 0 H ASN A 450 -6.988 4.063 -3.343 1.00 15.00 H new ATOM 0 HA ASN A 450 -9.015 2.281 -4.446 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -10.514 4.140 -3.999 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -9.566 3.774 -2.571 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -9.359 7.450 -4.348 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -10.303 6.124 -5.036 1.00 15.00 H new ATOM 317 N ARG A 451 -7.245 3.914 -6.329 1.00 15.00 N ATOM 318 CA ARG A 451 -6.995 4.102 -7.770 1.00 15.00 C ATOM 319 C ARG A 451 -7.967 3.273 -8.600 1.00 15.00 C ATOM 320 O ARG A 451 -8.913 3.793 -9.193 1.00 15.00 O ATOM 321 CB ARG A 451 -5.564 3.751 -8.164 1.00 15.00 C ATOM 322 CG ARG A 451 -4.624 4.939 -8.089 1.00 15.00 C ATOM 323 CD ARG A 451 -3.226 4.597 -8.576 1.00 15.00 C ATOM 324 NE ARG A 451 -3.226 3.811 -9.808 1.00 15.00 N ATOM 325 CZ ARG A 451 -2.235 3.822 -10.700 1.00 15.00 C ATOM 326 NH1 ARG A 451 -1.195 4.633 -10.536 1.00 15.00 N1+ ATOM 327 NH2 ARG A 451 -2.286 3.023 -11.756 1.00 15.00 N ATOM 0 H ARG A 451 -6.403 3.884 -5.754 1.00 15.00 H new ATOM 0 HA ARG A 451 -7.149 5.162 -7.975 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -5.196 2.961 -7.510 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -5.559 3.353 -9.179 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -5.026 5.756 -8.688 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -4.572 5.294 -7.060 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -2.669 5.519 -8.740 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -2.702 4.042 -7.798 1.00 15.00 H new ATOM 0 HE ARG A 451 -4.034 3.218 -9.997 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -1.153 5.250 -9.725 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -0.439 4.638 -11.221 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -3.083 2.400 -11.886 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -1.528 3.031 -12.439 1.00 15.00 H new ATOM 341 N THR A 452 -7.710 1.982 -8.635 1.00 15.00 N ATOM 342 CA THR A 452 -8.621 1.020 -9.225 1.00 15.00 C ATOM 343 C THR A 452 -9.045 0.007 -8.168 1.00 15.00 C ATOM 344 O THR A 452 -9.808 -0.917 -8.445 1.00 15.00 O ATOM 345 CB THR A 452 -7.965 0.295 -10.413 1.00 15.00 C ATOM 346 OG1 THR A 452 -6.743 -0.328 -9.995 1.00 15.00 O ATOM 347 CG2 THR A 452 -7.677 1.268 -11.540 1.00 15.00 C ATOM 0 H THR A 452 -6.860 1.567 -8.254 1.00 15.00 H new ATOM 0 HA THR A 452 -9.497 1.553 -9.595 1.00 15.00 H new ATOM 0 HB THR A 452 -8.657 -0.467 -10.773 1.00 15.00 H new ATOM 0 HG1 THR A 452 -6.003 0.001 -10.546 1.00 15.00 H new ATOM 0 HG21 THR A 452 -7.213 0.736 -12.371 1.00 15.00 H new ATOM 0 HG22 THR A 452 -8.609 1.722 -11.875 1.00 15.00 H new ATOM 0 HG23 THR A 452 -7.001 2.046 -11.185 1.00 15.00 H new ATOM 355 N LEU A 453 -8.516 0.218 -6.955 1.00 15.00 N ATOM 356 CA LEU A 453 -8.462 -0.788 -5.892 1.00 15.00 C ATOM 357 C LEU A 453 -7.291 -1.702 -6.173 1.00 15.00 C ATOM 358 O LEU A 453 -7.348 -2.916 -5.962 1.00 15.00 O ATOM 359 CB LEU A 453 -9.753 -1.600 -5.724 1.00 15.00 C ATOM 360 CG LEU A 453 -10.958 -0.834 -5.172 1.00 15.00 C ATOM 361 CD1 LEU A 453 -11.849 -1.782 -4.389 1.00 15.00 C ATOM 362 CD2 LEU A 453 -10.517 0.329 -4.297 1.00 15.00 C ATOM 0 H LEU A 453 -8.106 1.111 -6.683 1.00 15.00 H new ATOM 0 HA LEU A 453 -8.340 -0.261 -4.946 1.00 15.00 H new ATOM 0 HB2 LEU A 453 -10.025 -2.017 -6.693 1.00 15.00 H new ATOM 0 HB3 LEU A 453 -9.547 -2.441 -5.061 1.00 15.00 H new ATOM 0 HG LEU A 453 -11.520 -0.421 -6.010 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -12.706 -1.235 -3.997 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -12.197 -2.580 -5.045 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -11.284 -2.213 -3.562 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -11.395 0.854 -3.920 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -9.931 -0.048 -3.459 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -9.908 1.016 -4.885 1.00 15.00 H new ATOM 374 N GLU A 454 -6.213 -1.072 -6.616 1.00 15.00 N ATOM 375 CA GLU A 454 -5.016 -1.776 -7.016 1.00 15.00 C ATOM 376 C GLU A 454 -4.105 -1.928 -5.817 1.00 15.00 C ATOM 377 O GLU A 454 -3.631 -0.942 -5.249 1.00 15.00 O ATOM 378 CB GLU A 454 -4.314 -1.017 -8.143 1.00 15.00 C ATOM 379 CG GLU A 454 -3.052 -1.683 -8.659 1.00 15.00 C ATOM 380 CD GLU A 454 -2.549 -1.037 -9.935 1.00 15.00 C ATOM 381 OE1 GLU A 454 -2.470 0.207 -9.983 1.00 15.00 O1- ATOM 382 OE2 GLU A 454 -2.262 -1.770 -10.902 1.00 15.00 O ATOM 0 H GLU A 454 -6.149 -0.058 -6.706 1.00 15.00 H new ATOM 0 HA GLU A 454 -5.277 -2.767 -7.389 1.00 15.00 H new ATOM 0 HB2 GLU A 454 -5.011 -0.897 -8.972 1.00 15.00 H new ATOM 0 HB3 GLU A 454 -4.063 -0.017 -7.789 1.00 15.00 H new ATOM 0 HG2 GLU A 454 -2.276 -1.630 -7.895 1.00 15.00 H new ATOM 0 HG3 GLU A 454 -3.248 -2.740 -8.841 1.00 15.00 H new ATOM 389 N SER A 455 -3.906 -3.159 -5.414 1.00 15.00 N ATOM 390 CA SER A 455 -3.091 -3.455 -4.264 1.00 15.00 C ATOM 391 C SER A 455 -1.677 -3.827 -4.691 1.00 15.00 C ATOM 392 O SER A 455 -1.459 -4.858 -5.328 1.00 15.00 O ATOM 393 CB SER A 455 -3.733 -4.590 -3.477 1.00 15.00 C ATOM 394 OG SER A 455 -5.005 -4.210 -2.980 1.00 15.00 O ATOM 0 H SER A 455 -4.303 -3.980 -5.872 1.00 15.00 H new ATOM 0 HA SER A 455 -3.024 -2.571 -3.630 1.00 15.00 H new ATOM 0 HB2 SER A 455 -3.836 -5.467 -4.116 1.00 15.00 H new ATOM 0 HB3 SER A 455 -3.085 -4.874 -2.648 1.00 15.00 H new ATOM 0 HG SER A 455 -5.397 -4.956 -2.480 1.00 15.00 H new ATOM 400 N THR A 456 -0.725 -2.966 -4.374 1.00 15.00 N ATOM 401 CA THR A 456 0.666 -3.221 -4.694 1.00 15.00 C ATOM 402 C THR A 456 1.365 -3.910 -3.527 1.00 15.00 C ATOM 403 O THR A 456 1.558 -3.317 -2.464 1.00 15.00 O ATOM 404 CB THR A 456 1.400 -1.915 -5.054 1.00 15.00 C ATOM 405 OG1 THR A 456 1.132 -0.919 -4.060 1.00 15.00 O ATOM 406 CG2 THR A 456 0.967 -1.411 -6.423 1.00 15.00 C ATOM 0 H THR A 456 -0.893 -2.082 -3.894 1.00 15.00 H new ATOM 0 HA THR A 456 0.694 -3.880 -5.562 1.00 15.00 H new ATOM 0 HB THR A 456 2.471 -2.117 -5.086 1.00 15.00 H new ATOM 0 HG1 THR A 456 0.561 -0.221 -4.442 1.00 15.00 H new ATOM 0 HG21 THR A 456 1.498 -0.488 -6.656 1.00 15.00 H new ATOM 0 HG22 THR A 456 1.198 -2.163 -7.177 1.00 15.00 H new ATOM 0 HG23 THR A 456 -0.106 -1.220 -6.418 1.00 15.00 H new ATOM 414 N TRP A 457 1.715 -5.173 -3.721 1.00 15.00 N ATOM 415 CA TRP A 457 2.409 -5.946 -2.700 1.00 15.00 C ATOM 416 C TRP A 457 3.908 -5.848 -2.929 1.00 15.00 C ATOM 417 O TRP A 457 4.719 -6.419 -2.201 1.00 15.00 O ATOM 418 CB TRP A 457 1.884 -7.388 -2.695 1.00 15.00 C ATOM 419 CG TRP A 457 0.437 -7.387 -2.321 1.00 15.00 C ATOM 420 CD1 TRP A 457 -0.606 -7.017 -3.116 1.00 15.00 C ATOM 421 CD2 TRP A 457 -0.127 -7.709 -1.045 1.00 15.00 C ATOM 422 NE1 TRP A 457 -1.773 -7.049 -2.405 1.00 15.00 N ATOM 423 CE2 TRP A 457 -1.507 -7.473 -1.136 1.00 15.00 C ATOM 424 CE3 TRP A 457 0.392 -8.167 0.167 1.00 15.00 C ATOM 425 CZ2 TRP A 457 -2.367 -7.656 -0.062 1.00 15.00 C ATOM 426 CZ3 TRP A 457 -0.476 -8.362 1.224 1.00 15.00 C ATOM 427 CH2 TRP A 457 -1.835 -8.095 1.108 1.00 15.00 C ATOM 0 H TRP A 457 1.529 -5.688 -4.582 1.00 15.00 H new ATOM 0 HA TRP A 457 2.212 -5.543 -1.707 1.00 15.00 H new ATOM 0 HB2 TRP A 457 2.017 -7.839 -3.679 1.00 15.00 H new ATOM 0 HB3 TRP A 457 2.453 -7.992 -1.988 1.00 15.00 H new ATOM 0 HD1 TRP A 457 -0.523 -6.739 -4.156 1.00 15.00 H new ATOM 0 HE1 TRP A 457 -2.693 -6.797 -2.765 1.00 15.00 H new ATOM 0 HE3 TRP A 457 1.448 -8.364 0.276 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 -3.424 -7.456 -0.154 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 -0.089 -8.731 2.163 1.00 15.00 H new ATOM 0 HH2 TRP A 457 -2.479 -8.239 1.963 1.00 15.00 H new ATOM 438 N GLU A 458 4.250 -5.093 -3.959 1.00 15.00 N ATOM 439 CA GLU A 458 5.603 -4.639 -4.181 1.00 15.00 C ATOM 440 C GLU A 458 5.570 -3.114 -4.158 1.00 15.00 C ATOM 441 O GLU A 458 4.683 -2.505 -4.760 1.00 15.00 O ATOM 442 CB GLU A 458 6.131 -5.162 -5.518 1.00 15.00 C ATOM 443 CG GLU A 458 7.623 -5.466 -5.510 1.00 15.00 C ATOM 444 CD GLU A 458 8.474 -4.259 -5.180 1.00 15.00 C ATOM 445 OE1 GLU A 458 8.789 -3.481 -6.102 1.00 15.00 O1- ATOM 446 OE2 GLU A 458 8.826 -4.082 -3.994 1.00 15.00 O ATOM 0 H GLU A 458 3.588 -4.778 -4.668 1.00 15.00 H new ATOM 0 HA GLU A 458 6.274 -5.015 -3.409 1.00 15.00 H new ATOM 0 HB2 GLU A 458 5.586 -6.068 -5.785 1.00 15.00 H new ATOM 0 HB3 GLU A 458 5.923 -4.425 -6.294 1.00 15.00 H new ATOM 0 HG2 GLU A 458 7.823 -6.254 -4.783 1.00 15.00 H new ATOM 0 HG3 GLU A 458 7.914 -5.852 -6.487 1.00 15.00 H new ATOM 453 N LYS A 459 6.529 -2.511 -3.476 1.00 15.00 N ATOM 454 CA LYS A 459 6.490 -1.082 -3.193 1.00 15.00 C ATOM 455 C LYS A 459 6.471 -0.232 -4.460 1.00 15.00 C ATOM 456 O LYS A 459 7.329 -0.370 -5.330 1.00 15.00 O ATOM 457 CB LYS A 459 7.659 -0.698 -2.294 1.00 15.00 C ATOM 458 CG LYS A 459 7.378 -1.018 -0.842 1.00 15.00 C ATOM 459 CD LYS A 459 8.616 -0.939 0.021 1.00 15.00 C ATOM 460 CE LYS A 459 9.296 0.421 -0.056 1.00 15.00 C ATOM 461 NZ LYS A 459 10.540 0.460 0.759 1.00 15.00 N1+ ATOM 0 H LYS A 459 7.350 -2.990 -3.105 1.00 15.00 H new ATOM 0 HA LYS A 459 5.554 -0.877 -2.673 1.00 15.00 H new ATOM 0 HB2 LYS A 459 8.555 -1.228 -2.616 1.00 15.00 H new ATOM 0 HB3 LYS A 459 7.864 0.367 -2.399 1.00 15.00 H new ATOM 0 HG2 LYS A 459 6.628 -0.325 -0.460 1.00 15.00 H new ATOM 0 HG3 LYS A 459 6.953 -2.019 -0.770 1.00 15.00 H new ATOM 0 HD2 LYS A 459 8.347 -1.149 1.056 1.00 15.00 H new ATOM 0 HD3 LYS A 459 9.320 -1.711 -0.288 1.00 15.00 H new ATOM 0 HE2 LYS A 459 9.534 0.651 -1.095 1.00 15.00 H new ATOM 0 HE3 LYS A 459 8.609 1.192 0.292 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 10.976 1.401 0.682 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 10.309 0.265 1.754 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 11.206 -0.259 0.411 1.00 15.00 H new ATOM 475 N PRO A 460 5.484 0.675 -4.563 1.00 15.00 N ATOM 476 CA PRO A 460 5.314 1.545 -5.719 1.00 15.00 C ATOM 477 C PRO A 460 6.068 2.860 -5.565 1.00 15.00 C ATOM 478 O PRO A 460 5.910 3.776 -6.371 1.00 15.00 O ATOM 479 CB PRO A 460 3.804 1.784 -5.736 1.00 15.00 C ATOM 480 CG PRO A 460 3.354 1.650 -4.311 1.00 15.00 C ATOM 481 CD PRO A 460 4.446 0.933 -3.547 1.00 15.00 C ATOM 0 HA PRO A 460 5.705 1.106 -6.637 1.00 15.00 H new ATOM 0 HB2 PRO A 460 3.569 2.773 -6.129 1.00 15.00 H new ATOM 0 HB3 PRO A 460 3.300 1.059 -6.375 1.00 15.00 H new ATOM 0 HG2 PRO A 460 3.165 2.631 -3.876 1.00 15.00 H new ATOM 0 HG3 PRO A 460 2.420 1.092 -4.256 1.00 15.00 H new ATOM 0 HD2 PRO A 460 4.830 1.545 -2.731 1.00 15.00 H new ATOM 0 HD3 PRO A 460 4.081 0.006 -3.105 1.00 15.00 H new