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= -5.32! K(o=-5.9!,f=-2.7) USER MOD Set 1.2: A 452 THR OG1 : rot 180:sc= -0.563! USER MOD Set 2.1: A 439 LYS NZ :NH3+ -168:sc= 1.17 (180deg=-0.133) USER MOD Set 2.2: A 445 THR OG1 : rot 150:sc= 1.13 USER MOD Single : A 436 THR OG1 : rot -58:sc= 0.66 USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD Single : A 440 THR OG1 : rot 180:sc= 0 USER MOD Single : A 444 LYS NZ :NH3+ 171:sc= 1.15 (180deg=0.941) USER MOD Single : A 446 TYR OH : rot 180:sc= 0 USER MOD Single : A 447 TYR OH : rot -146:sc= -0.101 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 450 ASN : amide:sc= -0.157 X(o=-0.16,f=-0.095) USER MOD Single : A 455 SER OG : rot 180:sc= 0 USER MOD Single : A 456 THR OG1 : rot -102:sc= 0.756 USER MOD Single : A 459 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 461 GLN : amide:sc= -0.848 K(o=-0.85,f=-5.3!) USER MOD ----------------------------------------------------------------- ATOM 53 N TRP A 435 -4.338 0.238 -2.642 1.00 15.00 N ATOM 54 CA TRP A 435 -3.154 0.061 -1.824 1.00 15.00 C ATOM 55 C TRP A 435 -3.550 -0.141 -0.368 1.00 15.00 C ATOM 56 O TRP A 435 -4.013 0.790 0.291 1.00 15.00 O ATOM 57 CB TRP A 435 -2.232 1.279 -1.953 1.00 15.00 C ATOM 58 CG TRP A 435 -2.043 1.754 -3.366 1.00 15.00 C ATOM 59 CD1 TRP A 435 -2.716 2.772 -3.983 1.00 15.00 C ATOM 60 CD2 TRP A 435 -1.125 1.239 -4.338 1.00 15.00 C ATOM 61 NE1 TRP A 435 -2.270 2.922 -5.269 1.00 15.00 N ATOM 62 CE2 TRP A 435 -1.294 1.996 -5.513 1.00 15.00 C ATOM 63 CE3 TRP A 435 -0.173 0.217 -4.333 1.00 15.00 C ATOM 64 CZ2 TRP A 435 -0.553 1.761 -6.665 1.00 15.00 C ATOM 65 CZ3 TRP A 435 0.563 -0.012 -5.482 1.00 15.00 C ATOM 66 CH2 TRP A 435 0.371 0.758 -6.632 1.00 15.00 C ATOM 0 HA TRP A 435 -2.618 -0.822 -2.171 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -2.640 2.096 -1.357 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -1.258 1.031 -1.530 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -3.488 3.371 -3.523 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -2.611 3.613 -5.937 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -0.014 -0.383 -3.449 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -0.704 2.352 -7.556 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 1.300 -0.801 -5.490 1.00 15.00 H new ATOM 0 HH2 TRP A 435 0.965 0.555 -7.511 1.00 15.00 H new ATOM 77 N THR A 436 -3.396 -1.361 0.122 1.00 15.00 N ATOM 78 CA THR A 436 -3.747 -1.676 1.497 1.00 15.00 C ATOM 79 C THR A 436 -2.497 -1.738 2.367 1.00 15.00 C ATOM 80 O THR A 436 -1.643 -2.606 2.178 1.00 15.00 O ATOM 81 CB THR A 436 -4.515 -3.014 1.590 1.00 15.00 C ATOM 82 OG1 THR A 436 -3.753 -4.079 1.000 1.00 15.00 O ATOM 83 CG2 THR A 436 -5.865 -2.914 0.897 1.00 15.00 C ATOM 0 H THR A 436 -3.030 -2.149 -0.412 1.00 15.00 H new ATOM 0 HA THR A 436 -4.398 -0.881 1.860 1.00 15.00 H new ATOM 0 HB THR A 436 -4.674 -3.231 2.646 1.00 15.00 H new ATOM 0 HG1 THR A 436 -3.557 -3.862 0.065 1.00 15.00 H new ATOM 0 HG21 THR A 436 -6.386 -3.868 0.976 1.00 15.00 H new ATOM 0 HG22 THR A 436 -6.461 -2.135 1.372 1.00 15.00 H new ATOM 0 HG23 THR A 436 -5.717 -2.668 -0.154 1.00 15.00 H new ATOM 91 N GLU A 437 -2.372 -0.815 3.310 1.00 15.00 N ATOM 92 CA GLU A 437 -1.207 -0.800 4.177 1.00 15.00 C ATOM 93 C GLU A 437 -1.443 -1.642 5.418 1.00 15.00 C ATOM 94 O GLU A 437 -2.396 -1.424 6.171 1.00 15.00 O ATOM 95 CB GLU A 437 -0.811 0.628 4.574 1.00 15.00 C ATOM 96 CG GLU A 437 -1.897 1.426 5.280 1.00 15.00 C ATOM 97 CD GLU A 437 -1.382 2.744 5.828 1.00 15.00 C ATOM 98 OE1 GLU A 437 -1.262 3.715 5.050 1.00 15.00 O1- ATOM 99 OE2 GLU A 437 -1.089 2.816 7.042 1.00 15.00 O ATOM 0 H GLU A 437 -3.053 -0.078 3.491 1.00 15.00 H new ATOM 0 HA GLU A 437 -0.381 -1.232 3.611 1.00 15.00 H new ATOM 0 HB2 GLU A 437 0.063 0.579 5.224 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -0.510 1.168 3.676 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -2.713 1.619 4.584 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -2.308 0.832 6.096 1.00 15.00 H new ATOM 106 N TYR A 438 -0.584 -2.624 5.608 1.00 15.00 N ATOM 107 CA TYR A 438 -0.604 -3.421 6.814 1.00 15.00 C ATOM 108 C TYR A 438 0.570 -3.034 7.692 1.00 15.00 C ATOM 109 O TYR A 438 1.731 -3.124 7.282 1.00 15.00 O ATOM 110 CB TYR A 438 -0.572 -4.909 6.481 1.00 15.00 C ATOM 111 CG TYR A 438 -1.807 -5.386 5.753 1.00 15.00 C ATOM 112 CD1 TYR A 438 -2.944 -5.763 6.456 1.00 15.00 C ATOM 113 CD2 TYR A 438 -1.840 -5.452 4.365 1.00 15.00 C ATOM 114 CE1 TYR A 438 -4.078 -6.193 5.797 1.00 15.00 C ATOM 115 CE2 TYR A 438 -2.971 -5.879 3.701 1.00 15.00 C ATOM 116 CZ TYR A 438 -4.087 -6.248 4.420 1.00 15.00 C ATOM 117 OH TYR A 438 -5.215 -6.679 3.758 1.00 15.00 O ATOM 0 H TYR A 438 0.139 -2.888 4.938 1.00 15.00 H new ATOM 0 HA TYR A 438 -1.530 -3.227 7.356 1.00 15.00 H new ATOM 0 HB2 TYR A 438 0.305 -5.118 5.869 1.00 15.00 H new ATOM 0 HB3 TYR A 438 -0.460 -5.478 7.404 1.00 15.00 H new ATOM 0 HD1 TYR A 438 -2.941 -5.719 7.535 1.00 15.00 H new ATOM 0 HD2 TYR A 438 -0.967 -5.165 3.798 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -4.954 -6.485 6.358 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -2.982 -5.924 2.622 1.00 15.00 H new ATOM 0 HH TYR A 438 -5.056 -6.657 2.791 1.00 15.00 H new ATOM 127 N LYS A 439 0.257 -2.584 8.890 1.00 15.00 N ATOM 128 CA LYS A 439 1.255 -2.059 9.802 1.00 15.00 C ATOM 129 C LYS A 439 1.741 -3.150 10.749 1.00 15.00 C ATOM 130 O LYS A 439 0.969 -3.672 11.552 1.00 15.00 O ATOM 131 CB LYS A 439 0.646 -0.905 10.605 1.00 15.00 C ATOM 132 CG LYS A 439 1.376 0.423 10.480 1.00 15.00 C ATOM 133 CD LYS A 439 2.813 0.333 10.961 1.00 15.00 C ATOM 134 CE LYS A 439 3.423 1.715 11.136 1.00 15.00 C ATOM 135 NZ LYS A 439 3.270 2.551 9.915 1.00 15.00 N1+ ATOM 0 H LYS A 439 -0.694 -2.571 9.259 1.00 15.00 H new ATOM 0 HA LYS A 439 2.108 -1.698 9.227 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -0.387 -0.766 10.285 1.00 15.00 H new ATOM 0 HB3 LYS A 439 0.619 -1.189 11.657 1.00 15.00 H new ATOM 0 HG2 LYS A 439 1.362 0.747 9.439 1.00 15.00 H new ATOM 0 HG3 LYS A 439 0.848 1.182 11.057 1.00 15.00 H new ATOM 0 HD2 LYS A 439 2.849 -0.206 11.908 1.00 15.00 H new ATOM 0 HD3 LYS A 439 3.403 -0.240 10.246 1.00 15.00 H new ATOM 0 HE2 LYS A 439 2.949 2.216 11.980 1.00 15.00 H new ATOM 0 HE3 LYS A 439 4.481 1.616 11.377 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 3.867 3.398 9.997 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 3.560 2.003 9.080 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 2.275 2.837 9.813 1.00 15.00 H new ATOM 149 N THR A 440 3.009 -3.511 10.644 1.00 15.00 N ATOM 150 CA THR A 440 3.588 -4.462 11.575 1.00 15.00 C ATOM 151 C THR A 440 4.231 -3.706 12.733 1.00 15.00 C ATOM 152 O THR A 440 4.801 -2.621 12.539 1.00 15.00 O ATOM 153 CB THR A 440 4.620 -5.402 10.899 1.00 15.00 C ATOM 154 OG1 THR A 440 5.119 -6.355 11.848 1.00 15.00 O ATOM 155 CG2 THR A 440 5.787 -4.629 10.310 1.00 15.00 C ATOM 0 H THR A 440 3.651 -3.164 9.931 1.00 15.00 H new ATOM 0 HA THR A 440 2.785 -5.098 11.946 1.00 15.00 H new ATOM 0 HB THR A 440 4.105 -5.917 10.088 1.00 15.00 H new ATOM 0 HG1 THR A 440 5.768 -6.944 11.410 1.00 15.00 H new ATOM 0 HG21 THR A 440 6.487 -5.324 9.846 1.00 15.00 H new ATOM 0 HG22 THR A 440 5.419 -3.930 9.559 1.00 15.00 H new ATOM 0 HG23 THR A 440 6.294 -4.077 11.101 1.00 15.00 H new ATOM 163 N ALA A 441 4.134 -4.282 13.933 1.00 15.00 N ATOM 164 CA ALA A 441 4.627 -3.646 15.154 1.00 15.00 C ATOM 165 C ALA A 441 6.130 -3.407 15.092 1.00 15.00 C ATOM 166 O ALA A 441 6.685 -2.653 15.892 1.00 15.00 O ATOM 167 CB ALA A 441 4.275 -4.500 16.359 1.00 15.00 C ATOM 0 H ALA A 441 3.713 -5.199 14.084 1.00 15.00 H new ATOM 0 HA ALA A 441 4.144 -2.674 15.249 1.00 15.00 H new ATOM 0 HB1 ALA A 441 4.645 -4.021 17.265 1.00 15.00 H new ATOM 0 HB2 ALA A 441 3.192 -4.610 16.423 1.00 15.00 H new ATOM 0 HB3 ALA A 441 4.734 -5.483 16.255 1.00 15.00 H new ATOM 173 N ASP A 442 6.776 -4.046 14.125 1.00 15.00 N ATOM 174 CA ASP A 442 8.204 -3.867 13.889 1.00 15.00 C ATOM 175 C ASP A 442 8.498 -2.446 13.406 1.00 15.00 C ATOM 176 O ASP A 442 9.645 -1.998 13.399 1.00 15.00 O ATOM 177 CB ASP A 442 8.686 -4.886 12.853 1.00 15.00 C ATOM 178 CG ASP A 442 10.183 -4.844 12.636 1.00 15.00 C ATOM 179 OD1 ASP A 442 10.920 -5.402 13.473 1.00 15.00 O ATOM 180 OD2 ASP A 442 10.627 -4.269 11.622 1.00 15.00 O1- ATOM 0 H ASP A 442 6.328 -4.701 13.484 1.00 15.00 H new ATOM 0 HA ASP A 442 8.737 -4.026 14.827 1.00 15.00 H new ATOM 0 HB2 ASP A 442 8.399 -5.887 13.175 1.00 15.00 H new ATOM 0 HB3 ASP A 442 8.181 -4.699 11.905 1.00 15.00 H new ATOM 185 N GLY A 443 7.446 -1.737 13.020 1.00 15.00 N ATOM 186 CA GLY A 443 7.598 -0.393 12.510 1.00 15.00 C ATOM 187 C GLY A 443 7.787 -0.377 11.014 1.00 15.00 C ATOM 188 O GLY A 443 8.560 0.417 10.480 1.00 15.00 O ATOM 0 H GLY A 443 6.484 -2.074 13.052 1.00 15.00 H new ATOM 0 HA2 GLY A 443 6.719 0.196 12.771 1.00 15.00 H new ATOM 0 HA3 GLY A 443 8.454 0.082 12.989 1.00 15.00 H new ATOM 192 N LYS A 444 7.077 -1.267 10.337 1.00 15.00 N ATOM 193 CA LYS A 444 7.115 -1.332 8.880 1.00 15.00 C ATOM 194 C LYS A 444 5.700 -1.421 8.327 1.00 15.00 C ATOM 195 O LYS A 444 4.844 -2.102 8.896 1.00 15.00 O ATOM 196 CB LYS A 444 7.943 -2.532 8.395 1.00 15.00 C ATOM 197 CG LYS A 444 9.430 -2.435 8.715 1.00 15.00 C ATOM 198 CD LYS A 444 10.249 -3.364 7.829 1.00 15.00 C ATOM 199 CE LYS A 444 9.955 -4.831 8.109 1.00 15.00 C ATOM 200 NZ LYS A 444 10.722 -5.350 9.272 1.00 15.00 N1+ ATOM 0 H LYS A 444 6.465 -1.957 10.773 1.00 15.00 H new ATOM 0 HA LYS A 444 7.592 -0.423 8.514 1.00 15.00 H new ATOM 0 HB2 LYS A 444 7.544 -3.441 8.846 1.00 15.00 H new ATOM 0 HB3 LYS A 444 7.821 -2.632 7.316 1.00 15.00 H new ATOM 0 HG2 LYS A 444 9.767 -1.408 8.578 1.00 15.00 H new ATOM 0 HG3 LYS A 444 9.596 -2.688 9.762 1.00 15.00 H new ATOM 0 HD2 LYS A 444 10.037 -3.146 6.782 1.00 15.00 H new ATOM 0 HD3 LYS A 444 11.310 -3.171 7.986 1.00 15.00 H new ATOM 0 HE2 LYS A 444 8.888 -4.956 8.296 1.00 15.00 H new ATOM 0 HE3 LYS A 444 10.195 -5.422 7.225 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 10.379 -6.300 9.518 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 11.732 -5.399 9.028 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 10.593 -4.714 10.085 1.00 15.00 H new ATOM 214 N THR A 445 5.456 -0.745 7.220 1.00 15.00 N ATOM 215 CA THR A 445 4.143 -0.750 6.605 1.00 15.00 C ATOM 216 C THR A 445 4.240 -1.245 5.172 1.00 15.00 C ATOM 217 O THR A 445 4.861 -0.598 4.329 1.00 15.00 O ATOM 218 CB THR A 445 3.533 0.659 6.612 1.00 15.00 C ATOM 219 OG1 THR A 445 4.165 1.450 7.630 1.00 15.00 O ATOM 220 CG2 THR A 445 2.033 0.598 6.867 1.00 15.00 C ATOM 0 H THR A 445 6.152 -0.185 6.728 1.00 15.00 H new ATOM 0 HA THR A 445 3.502 -1.417 7.181 1.00 15.00 H new ATOM 0 HB THR A 445 3.698 1.115 5.636 1.00 15.00 H new ATOM 0 HG1 THR A 445 4.166 2.392 7.359 1.00 15.00 H new ATOM 0 HG21 THR A 445 1.623 1.608 6.868 1.00 15.00 H new ATOM 0 HG22 THR A 445 1.554 0.012 6.082 1.00 15.00 H new ATOM 0 HG23 THR A 445 1.847 0.130 7.834 1.00 15.00 H new ATOM 228 N TYR A 446 3.654 -2.400 4.899 1.00 15.00 N ATOM 229 CA TYR A 446 3.676 -2.936 3.551 1.00 15.00 C ATOM 230 C TYR A 446 2.312 -2.780 2.895 1.00 15.00 C ATOM 231 O TYR A 446 1.286 -3.188 3.444 1.00 15.00 O ATOM 232 CB TYR A 446 4.142 -4.404 3.529 1.00 15.00 C ATOM 233 CG TYR A 446 3.253 -5.390 4.264 1.00 15.00 C ATOM 234 CD1 TYR A 446 3.396 -5.606 5.629 1.00 15.00 C ATOM 235 CD2 TYR A 446 2.291 -6.126 3.582 1.00 15.00 C ATOM 236 CE1 TYR A 446 2.602 -6.523 6.292 1.00 15.00 C ATOM 237 CE2 TYR A 446 1.493 -7.041 4.238 1.00 15.00 C ATOM 238 CZ TYR A 446 1.652 -7.237 5.592 1.00 15.00 C ATOM 239 OH TYR A 446 0.857 -8.149 6.248 1.00 15.00 O ATOM 0 H TYR A 446 3.164 -2.976 5.583 1.00 15.00 H new ATOM 0 HA TYR A 446 4.402 -2.363 2.974 1.00 15.00 H new ATOM 0 HB2 TYR A 446 4.226 -4.723 2.490 1.00 15.00 H new ATOM 0 HB3 TYR A 446 5.142 -4.455 3.959 1.00 15.00 H new ATOM 0 HD1 TYR A 446 4.139 -5.049 6.181 1.00 15.00 H new ATOM 0 HD2 TYR A 446 2.166 -5.979 2.519 1.00 15.00 H new ATOM 0 HE1 TYR A 446 2.725 -6.680 7.353 1.00 15.00 H new ATOM 0 HE2 TYR A 446 0.748 -7.601 3.692 1.00 15.00 H new ATOM 0 HH TYR A 446 0.240 -8.564 5.610 1.00 15.00 H new ATOM 249 N TYR A 447 2.317 -2.161 1.730 1.00 15.00 N ATOM 250 CA TYR A 447 1.110 -1.977 0.948 1.00 15.00 C ATOM 251 C TYR A 447 0.920 -3.149 0.001 1.00 15.00 C ATOM 252 O TYR A 447 1.712 -3.351 -0.917 1.00 15.00 O ATOM 253 CB TYR A 447 1.177 -0.667 0.156 1.00 15.00 C ATOM 254 CG TYR A 447 1.070 0.577 1.013 1.00 15.00 C ATOM 255 CD1 TYR A 447 2.146 1.027 1.771 1.00 15.00 C ATOM 256 CD2 TYR A 447 -0.114 1.299 1.062 1.00 15.00 C ATOM 257 CE1 TYR A 447 2.041 2.162 2.553 1.00 15.00 C ATOM 258 CE2 TYR A 447 -0.225 2.433 1.841 1.00 15.00 C ATOM 259 CZ TYR A 447 0.852 2.860 2.584 1.00 15.00 C ATOM 260 OH TYR A 447 0.736 3.987 3.363 1.00 15.00 O ATOM 0 H TYR A 447 3.156 -1.772 1.300 1.00 15.00 H new ATOM 0 HA TYR A 447 0.260 -1.928 1.628 1.00 15.00 H new ATOM 0 HB2 TYR A 447 2.116 -0.636 -0.396 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.374 -0.658 -0.581 1.00 15.00 H new ATOM 0 HD1 TYR A 447 3.078 0.481 1.748 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -0.962 0.968 0.481 1.00 15.00 H new ATOM 0 HE1 TYR A 447 2.885 2.500 3.136 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -1.154 2.983 1.867 1.00 15.00 H new ATOM 0 HH TYR A 447 -0.176 4.048 3.716 1.00 15.00 H new ATOM 270 N TYR A 448 -0.110 -3.934 0.252 1.00 15.00 N ATOM 271 CA TYR A 448 -0.420 -5.078 -0.583 1.00 15.00 C ATOM 272 C TYR A 448 -1.359 -4.658 -1.702 1.00 15.00 C ATOM 273 O TYR A 448 -2.476 -4.200 -1.450 1.00 15.00 O ATOM 274 CB TYR A 448 -1.048 -6.195 0.255 1.00 15.00 C ATOM 275 CG TYR A 448 -1.441 -7.417 -0.545 1.00 15.00 C ATOM 276 CD1 TYR A 448 -0.482 -8.192 -1.183 1.00 15.00 C ATOM 277 CD2 TYR A 448 -2.773 -7.798 -0.655 1.00 15.00 C ATOM 278 CE1 TYR A 448 -0.838 -9.312 -1.909 1.00 15.00 C ATOM 279 CE2 TYR A 448 -3.138 -8.917 -1.380 1.00 15.00 C ATOM 280 CZ TYR A 448 -2.168 -9.670 -2.005 1.00 15.00 C ATOM 281 OH TYR A 448 -2.525 -10.790 -2.723 1.00 15.00 O ATOM 0 H TYR A 448 -0.751 -3.798 1.034 1.00 15.00 H new ATOM 0 HA TYR A 448 0.502 -5.459 -1.022 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -0.343 -6.493 1.031 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -1.932 -5.804 0.759 1.00 15.00 H new ATOM 0 HD1 TYR A 448 0.559 -7.915 -1.111 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -3.536 -7.210 -0.166 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -0.080 -9.905 -2.399 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -4.178 -9.199 -1.456 1.00 15.00 H new ATOM 0 HH TYR A 448 -3.498 -10.903 -2.691 1.00 15.00 H new ATOM 291 N ASN A 449 -0.895 -4.793 -2.931 1.00 15.00 N ATOM 292 CA ASN A 449 -1.684 -4.399 -4.085 1.00 15.00 C ATOM 293 C ASN A 449 -1.613 -5.471 -5.168 1.00 15.00 C ATOM 294 O ASN A 449 -0.551 -6.061 -5.414 1.00 15.00 O ATOM 295 CB ASN A 449 -1.187 -3.054 -4.622 1.00 15.00 C ATOM 296 CG ASN A 449 0.197 -3.137 -5.238 1.00 15.00 C ATOM 297 OD1 ASN A 449 1.206 -3.100 -4.539 1.00 15.00 O ATOM 298 ND2 ASN A 449 0.253 -3.195 -6.557 1.00 15.00 N ATOM 0 H ASN A 449 0.025 -5.173 -3.156 1.00 15.00 H new ATOM 0 HA ASN A 449 -2.725 -4.290 -3.782 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -1.890 -2.685 -5.369 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -1.174 -2.327 -3.810 1.00 15.00 H new ATOM 0 HD21 ASN A 449 1.157 -3.210 -7.029 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -0.608 -3.224 -7.103 1.00 15.00 H new ATOM 305 N ASN A 450 -2.737 -5.696 -5.835 1.00 15.00 N ATOM 306 CA ASN A 450 -2.841 -6.755 -6.832 1.00 15.00 C ATOM 307 C ASN A 450 -2.462 -6.242 -8.218 1.00 15.00 C ATOM 308 O ASN A 450 -2.426 -7.007 -9.182 1.00 15.00 O ATOM 309 CB ASN A 450 -4.256 -7.344 -6.856 1.00 15.00 C ATOM 310 CG ASN A 450 -5.320 -6.319 -7.202 1.00 15.00 C ATOM 311 OD1 ASN A 450 -5.618 -6.084 -8.373 1.00 15.00 O ATOM 312 ND2 ASN A 450 -5.920 -5.725 -6.184 1.00 15.00 N ATOM 0 H ASN A 450 -3.593 -5.157 -5.703 1.00 15.00 H new ATOM 0 HA ASN A 450 -2.141 -7.542 -6.553 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -4.293 -8.157 -7.581 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -4.480 -7.777 -5.881 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -6.660 -5.044 -6.355 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -5.643 -5.948 -5.228 1.00 15.00 H new ATOM 319 N ARG A 451 -2.187 -4.946 -8.310 1.00 15.00 N ATOM 320 CA ARG A 451 -1.670 -4.351 -9.537 1.00 15.00 C ATOM 321 C ARG A 451 -0.341 -4.996 -9.919 1.00 15.00 C ATOM 322 O ARG A 451 -0.176 -5.492 -11.032 1.00 15.00 O ATOM 323 CB ARG A 451 -1.492 -2.839 -9.353 1.00 15.00 C ATOM 324 CG ARG A 451 -0.718 -2.155 -10.471 1.00 15.00 C ATOM 325 CD ARG A 451 -0.534 -0.676 -10.180 1.00 15.00 C ATOM 326 NE ARG A 451 0.374 -0.029 -11.127 1.00 15.00 N ATOM 327 CZ ARG A 451 0.800 1.229 -10.998 1.00 15.00 C ATOM 328 NH1 ARG A 451 0.415 1.953 -9.959 1.00 15.00 N1+ ATOM 329 NH2 ARG A 451 1.620 1.757 -11.901 1.00 15.00 N ATOM 0 H ARG A 451 -2.314 -4.284 -7.545 1.00 15.00 H new ATOM 0 HA ARG A 451 -2.385 -4.527 -10.341 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -2.476 -2.377 -9.274 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -0.978 -2.658 -8.409 1.00 15.00 H new ATOM 0 HG2 ARG A 451 0.256 -2.630 -10.587 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -1.249 -2.280 -11.415 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -1.503 -0.179 -10.213 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -0.147 -0.553 -9.168 1.00 15.00 H new ATOM 0 HE ARG A 451 0.699 -0.569 -11.929 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -0.206 1.549 -9.258 1.00 15.00 H new ATOM 0 HH12 ARG A 451 0.740 2.915 -9.859 1.00 15.00 H new ATOM 0 HH21 ARG A 451 1.927 1.200 -12.698 1.00 15.00 H new ATOM 0 HH22 ARG A 451 1.942 2.719 -11.797 1.00 15.00 H new ATOM 343 N THR A 452 0.599 -4.984 -8.988 1.00 15.00 N ATOM 344 CA THR A 452 1.904 -5.583 -9.210 1.00 15.00 C ATOM 345 C THR A 452 2.075 -6.876 -8.409 1.00 15.00 C ATOM 346 O THR A 452 3.129 -7.513 -8.469 1.00 15.00 O ATOM 347 CB THR A 452 3.028 -4.591 -8.862 1.00 15.00 C ATOM 348 OG1 THR A 452 2.703 -3.887 -7.657 1.00 15.00 O ATOM 349 CG2 THR A 452 3.241 -3.595 -9.993 1.00 15.00 C ATOM 0 H THR A 452 0.481 -4.563 -8.066 1.00 15.00 H new ATOM 0 HA THR A 452 1.970 -5.832 -10.269 1.00 15.00 H new ATOM 0 HB THR A 452 3.949 -5.156 -8.717 1.00 15.00 H new ATOM 0 HG1 THR A 452 3.423 -3.258 -7.441 1.00 15.00 H new ATOM 0 HG21 THR A 452 4.040 -2.904 -9.724 1.00 15.00 H new ATOM 0 HG22 THR A 452 3.515 -4.130 -10.902 1.00 15.00 H new ATOM 0 HG23 THR A 452 2.321 -3.036 -10.164 1.00 15.00 H new ATOM 357 N LEU A 453 1.033 -7.248 -7.650 1.00 15.00 N ATOM 358 CA LEU A 453 1.023 -8.491 -6.867 1.00 15.00 C ATOM 359 C LEU A 453 2.089 -8.463 -5.774 1.00 15.00 C ATOM 360 O LEU A 453 2.538 -9.509 -5.302 1.00 15.00 O ATOM 361 CB LEU A 453 1.238 -9.718 -7.771 1.00 15.00 C ATOM 362 CG LEU A 453 0.053 -10.116 -8.663 1.00 15.00 C ATOM 363 CD1 LEU A 453 -0.122 -9.148 -9.823 1.00 15.00 C ATOM 364 CD2 LEU A 453 0.239 -11.532 -9.182 1.00 15.00 C ATOM 0 H LEU A 453 0.178 -6.698 -7.562 1.00 15.00 H new ATOM 0 HA LEU A 453 0.042 -8.569 -6.397 1.00 15.00 H new ATOM 0 HB2 LEU A 453 2.100 -9.526 -8.411 1.00 15.00 H new ATOM 0 HB3 LEU A 453 1.493 -10.569 -7.139 1.00 15.00 H new ATOM 0 HG LEU A 453 -0.851 -10.074 -8.056 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -0.970 -9.461 -10.433 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -0.304 -8.145 -9.436 1.00 15.00 H new ATOM 0 HD13 LEU A 453 0.782 -9.143 -10.433 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -0.608 -11.802 -9.813 1.00 15.00 H new ATOM 0 HD22 LEU A 453 1.158 -11.588 -9.765 1.00 15.00 H new ATOM 0 HD23 LEU A 453 0.300 -12.223 -8.341 1.00 15.00 H new ATOM 376 N GLU A 454 2.437 -7.272 -5.320 1.00 15.00 N ATOM 377 CA GLU A 454 3.542 -7.115 -4.385 1.00 15.00 C ATOM 378 C GLU A 454 3.109 -6.328 -3.159 1.00 15.00 C ATOM 379 O GLU A 454 2.201 -5.501 -3.227 1.00 15.00 O ATOM 380 CB GLU A 454 4.732 -6.414 -5.051 1.00 15.00 C ATOM 381 CG GLU A 454 4.516 -4.928 -5.288 1.00 15.00 C ATOM 382 CD GLU A 454 5.746 -4.239 -5.835 1.00 15.00 C ATOM 383 OE1 GLU A 454 6.638 -3.876 -5.037 1.00 15.00 O1- ATOM 384 OE2 GLU A 454 5.829 -4.057 -7.066 1.00 15.00 O ATOM 0 H GLU A 454 1.974 -6.401 -5.581 1.00 15.00 H new ATOM 0 HA GLU A 454 3.850 -8.113 -4.074 1.00 15.00 H new ATOM 0 HB2 GLU A 454 5.616 -6.548 -4.427 1.00 15.00 H new ATOM 0 HB3 GLU A 454 4.939 -6.898 -6.005 1.00 15.00 H new ATOM 0 HG2 GLU A 454 3.689 -4.792 -5.984 1.00 15.00 H new ATOM 0 HG3 GLU A 454 4.225 -4.453 -4.351 1.00 15.00 H new ATOM 391 N SER A 455 3.737 -6.618 -2.036 1.00 15.00 N ATOM 392 CA SER A 455 3.585 -5.794 -0.856 1.00 15.00 C ATOM 393 C SER A 455 4.746 -4.809 -0.777 1.00 15.00 C ATOM 394 O SER A 455 5.860 -5.172 -0.393 1.00 15.00 O ATOM 395 CB SER A 455 3.521 -6.663 0.399 1.00 15.00 C ATOM 396 OG SER A 455 2.501 -7.637 0.276 1.00 15.00 O ATOM 0 H SER A 455 4.357 -7.419 -1.917 1.00 15.00 H new ATOM 0 HA SER A 455 2.651 -5.236 -0.922 1.00 15.00 H new ATOM 0 HB2 SER A 455 4.482 -7.152 0.559 1.00 15.00 H new ATOM 0 HB3 SER A 455 3.332 -6.038 1.272 1.00 15.00 H new ATOM 0 HG SER A 455 2.474 -8.186 1.087 1.00 15.00 H new ATOM 402 N THR A 456 4.492 -3.576 -1.186 1.00 15.00 N ATOM 403 CA THR A 456 5.536 -2.569 -1.268 1.00 15.00 C ATOM 404 C THR A 456 5.661 -1.796 0.040 1.00 15.00 C ATOM 405 O THR A 456 4.685 -1.257 0.557 1.00 15.00 O ATOM 406 CB THR A 456 5.296 -1.590 -2.448 1.00 15.00 C ATOM 407 OG1 THR A 456 6.236 -0.506 -2.398 1.00 15.00 O ATOM 408 CG2 THR A 456 3.874 -1.040 -2.441 1.00 15.00 C ATOM 0 H THR A 456 3.568 -3.248 -1.467 1.00 15.00 H new ATOM 0 HA THR A 456 6.473 -3.096 -1.450 1.00 15.00 H new ATOM 0 HB THR A 456 5.438 -2.150 -3.372 1.00 15.00 H new ATOM 0 HG1 THR A 456 5.798 0.290 -2.031 1.00 15.00 H new ATOM 0 HG21 THR A 456 3.743 -0.358 -3.281 1.00 15.00 H new ATOM 0 HG22 THR A 456 3.165 -1.863 -2.528 1.00 15.00 H new ATOM 0 HG23 THR A 456 3.696 -0.505 -1.509 1.00 15.00 H new ATOM 416 N PHE A 457 6.872 -1.758 0.580 1.00 15.00 N ATOM 417 CA PHE A 457 7.139 -1.024 1.811 1.00 15.00 C ATOM 418 C PHE A 457 7.315 0.466 1.519 1.00 15.00 C ATOM 419 O PHE A 457 7.438 1.280 2.434 1.00 15.00 O ATOM 420 CB PHE A 457 8.388 -1.574 2.505 1.00 15.00 C ATOM 421 CG PHE A 457 8.229 -2.974 3.029 1.00 15.00 C ATOM 422 CD1 PHE A 457 8.516 -4.069 2.229 1.00 15.00 C ATOM 423 CD2 PHE A 457 7.797 -3.194 4.328 1.00 15.00 C ATOM 424 CE1 PHE A 457 8.376 -5.356 2.715 1.00 15.00 C ATOM 425 CE2 PHE A 457 7.658 -4.478 4.820 1.00 15.00 C ATOM 426 CZ PHE A 457 7.947 -5.560 4.011 1.00 15.00 C ATOM 0 H PHE A 457 7.687 -2.228 0.185 1.00 15.00 H new ATOM 0 HA PHE A 457 6.285 -1.152 2.476 1.00 15.00 H new ATOM 0 HB2 PHE A 457 9.221 -1.552 1.802 1.00 15.00 H new ATOM 0 HB3 PHE A 457 8.652 -0.915 3.332 1.00 15.00 H new ATOM 0 HD1 PHE A 457 8.853 -3.915 1.214 1.00 15.00 H new ATOM 0 HD2 PHE A 457 7.566 -2.352 4.963 1.00 15.00 H new ATOM 0 HE1 PHE A 457 8.602 -6.201 2.081 1.00 15.00 H new ATOM 0 HE2 PHE A 457 7.324 -4.635 5.835 1.00 15.00 H new ATOM 0 HZ PHE A 457 7.837 -6.564 4.392 1.00 15.00 H new ATOM 436 N GLU A 458 7.341 0.802 0.235 1.00 15.00 N ATOM 437 CA GLU A 458 7.442 2.186 -0.205 1.00 15.00 C ATOM 438 C GLU A 458 6.056 2.701 -0.574 1.00 15.00 C ATOM 439 O GLU A 458 5.325 2.037 -1.314 1.00 15.00 O ATOM 440 CB GLU A 458 8.374 2.290 -1.417 1.00 15.00 C ATOM 441 CG GLU A 458 9.793 1.816 -1.146 1.00 15.00 C ATOM 442 CD GLU A 458 10.528 2.695 -0.154 1.00 15.00 C ATOM 443 OE1 GLU A 458 10.894 3.832 -0.518 1.00 15.00 O ATOM 444 OE2 GLU A 458 10.768 2.246 0.987 1.00 15.00 O1- ATOM 0 H GLU A 458 7.293 0.125 -0.527 1.00 15.00 H new ATOM 0 HA GLU A 458 7.853 2.790 0.604 1.00 15.00 H new ATOM 0 HB2 GLU A 458 7.956 1.704 -2.236 1.00 15.00 H new ATOM 0 HB3 GLU A 458 8.405 3.327 -1.751 1.00 15.00 H new ATOM 0 HG2 GLU A 458 9.763 0.795 -0.767 1.00 15.00 H new ATOM 0 HG3 GLU A 458 10.348 1.792 -2.084 1.00 15.00 H new ATOM 451 N LYS A 459 5.703 3.877 -0.066 1.00 15.00 N ATOM 452 CA LYS A 459 4.378 4.447 -0.291 1.00 15.00 C ATOM 453 C LYS A 459 4.194 4.892 -1.741 1.00 15.00 C ATOM 454 O LYS A 459 4.908 5.771 -2.222 1.00 15.00 O ATOM 455 CB LYS A 459 4.129 5.628 0.648 1.00 15.00 C ATOM 456 CG LYS A 459 4.089 5.235 2.115 1.00 15.00 C ATOM 457 CD LYS A 459 3.549 6.357 2.986 1.00 15.00 C ATOM 458 CE LYS A 459 2.129 6.734 2.591 1.00 15.00 C ATOM 459 NZ LYS A 459 1.506 7.667 3.564 1.00 15.00 N1+ ATOM 0 H LYS A 459 6.318 4.456 0.506 1.00 15.00 H new ATOM 0 HA LYS A 459 3.651 3.663 -0.080 1.00 15.00 H new ATOM 0 HB2 LYS A 459 4.912 6.372 0.500 1.00 15.00 H new ATOM 0 HB3 LYS A 459 3.185 6.102 0.381 1.00 15.00 H new ATOM 0 HG2 LYS A 459 3.466 4.349 2.237 1.00 15.00 H new ATOM 0 HG3 LYS A 459 5.092 4.968 2.447 1.00 15.00 H new ATOM 0 HD2 LYS A 459 3.568 6.049 4.031 1.00 15.00 H new ATOM 0 HD3 LYS A 459 4.196 7.230 2.900 1.00 15.00 H new ATOM 0 HE2 LYS A 459 2.138 7.195 1.603 1.00 15.00 H new ATOM 0 HE3 LYS A 459 1.523 5.831 2.516 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 0.540 7.897 3.255 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 1.472 7.219 4.502 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 2.069 8.540 3.617 1.00 15.00 H new ATOM 473 N PRO A 460 3.241 4.273 -2.459 1.00 15.00 N ATOM 474 CA PRO A 460 2.897 4.665 -3.831 1.00 15.00 C ATOM 475 C PRO A 460 2.295 6.065 -3.894 1.00 15.00 C ATOM 476 O PRO A 460 1.453 6.431 -3.069 1.00 15.00 O ATOM 477 CB PRO A 460 1.852 3.629 -4.259 1.00 15.00 C ATOM 478 CG PRO A 460 1.991 2.508 -3.289 1.00 15.00 C ATOM 479 CD PRO A 460 2.439 3.128 -2.004 1.00 15.00 C ATOM 0 HA PRO A 460 3.777 4.691 -4.473 1.00 15.00 H new ATOM 0 HB2 PRO A 460 0.847 4.050 -4.232 1.00 15.00 H new ATOM 0 HB3 PRO A 460 2.029 3.290 -5.280 1.00 15.00 H new ATOM 0 HG2 PRO A 460 1.044 1.984 -3.160 1.00 15.00 H new ATOM 0 HG3 PRO A 460 2.716 1.774 -3.642 1.00 15.00 H new ATOM 0 HD2 PRO A 460 1.595 3.443 -1.391 1.00 15.00 H new ATOM 0 HD3 PRO A 460 3.028 2.434 -1.404 1.00 15.00 H new ATOM 487 N GLN A 461 2.695 6.822 -4.907 1.00 15.00 N ATOM 488 CA GLN A 461 2.262 8.207 -5.060 1.00 15.00 C ATOM 489 C GLN A 461 0.795 8.288 -5.482 1.00 15.00 C ATOM 490 O GLN A 461 0.188 9.359 -5.458 1.00 15.00 O ATOM 491 CB GLN A 461 3.144 8.922 -6.088 1.00 15.00 C ATOM 492 CG GLN A 461 4.623 8.939 -5.717 1.00 15.00 C ATOM 493 CD GLN A 461 4.934 9.862 -4.551 1.00 15.00 C ATOM 494 OE1 GLN A 461 4.092 10.102 -3.688 1.00 15.00 O ATOM 495 NE2 GLN A 461 6.155 10.375 -4.510 1.00 15.00 N ATOM 0 H GLN A 461 3.324 6.498 -5.641 1.00 15.00 H new ATOM 0 HA GLN A 461 2.362 8.700 -4.093 1.00 15.00 H new ATOM 0 HB2 GLN A 461 3.026 8.435 -7.056 1.00 15.00 H new ATOM 0 HB3 GLN A 461 2.795 9.948 -6.203 1.00 15.00 H new ATOM 0 HG2 GLN A 461 4.940 7.927 -5.466 1.00 15.00 H new ATOM 0 HG3 GLN A 461 5.206 9.250 -6.584 1.00 15.00 H new ATOM 0 HE21 GLN A 461 6.827 10.153 -5.245 1.00 15.00 H new ATOM 0 HE22 GLN A 461 6.423 10.992 -3.744 1.00 15.00 H new ATOM 504 N GLU A 462 0.234 7.150 -5.880 1.00 15.00 N ATOM 505 CA GLU A 462 -1.175 7.065 -6.245 1.00 15.00 C ATOM 506 C GLU A 462 -2.078 7.274 -5.035 1.00 15.00 C ATOM 507 O GLU A 462 -3.287 7.464 -5.175 1.00 15.00 O ATOM 508 CB GLU A 462 -1.497 5.706 -6.880 1.00 15.00 C ATOM 509 CG GLU A 462 -0.946 5.510 -8.284 1.00 15.00 C ATOM 510 CD GLU A 462 0.501 5.043 -8.328 1.00 15.00 C ATOM 511 OE1 GLU A 462 1.258 5.290 -7.365 1.00 15.00 O ATOM 512 OE2 GLU A 462 0.886 4.426 -9.343 1.00 15.00 O1- ATOM 0 H GLU A 462 0.739 6.267 -5.958 1.00 15.00 H new ATOM 0 HA GLU A 462 -1.363 7.858 -6.969 1.00 15.00 H new ATOM 0 HB2 GLU A 462 -1.103 4.918 -6.237 1.00 15.00 H new ATOM 0 HB3 GLU A 462 -2.580 5.582 -6.909 1.00 15.00 H new ATOM 0 HG2 GLU A 462 -1.567 4.782 -8.807 1.00 15.00 H new ATOM 0 HG3 GLU A 462 -1.029 6.450 -8.829 1.00 15.00 H new