USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 220 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= -9.44! C(o=-8.2!,f=-11!) USER MOD Set 1.2: A 452 THR OG1 : rot 138:sc= 1.24 USER MOD Single : A 436 THR OG1 : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 440 THR OG1 : rot 180:sc= 0.0245 USER MOD Single : A 444 LYS NZ :NH3+ 146:sc= 1.08 (180deg=0.809) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0 USER MOD Single : A 446 TYR OH : rot 180:sc= -2.63! USER MOD Single : A 447 TYR OH : rot -129:sc= 1.3 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 450 ASN :FLIP amide:sc= -0.101 F(o=-1.1,f=-0.1) USER MOD Single : A 455 SER OG : rot 42:sc= 0.057 USER MOD Single : A 456 THR OG1 : rot -94:sc= 0.0537 USER MOD Single : A 459 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 461 GLN : amide:sc= 0 K(o=0,f=-0.76) USER MOD ----------------------------------------------------------------- ATOM 27 N TRP A 435 0.330 6.585 -0.772 1.00 15.00 N ATOM 28 CA TRP A 435 -0.006 5.170 -0.705 1.00 15.00 C ATOM 29 C TRP A 435 0.436 4.470 -1.979 1.00 15.00 C ATOM 30 O TRP A 435 -0.189 4.621 -3.028 1.00 15.00 O ATOM 31 CB TRP A 435 -1.515 4.966 -0.490 1.00 15.00 C ATOM 32 CG TRP A 435 -2.053 5.721 0.686 1.00 15.00 C ATOM 33 CD1 TRP A 435 -2.923 6.774 0.665 1.00 15.00 C ATOM 34 CD2 TRP A 435 -1.728 5.496 2.057 1.00 15.00 C ATOM 35 NE1 TRP A 435 -3.147 7.219 1.947 1.00 15.00 N ATOM 36 CE2 TRP A 435 -2.425 6.453 2.815 1.00 15.00 C ATOM 37 CE3 TRP A 435 -0.912 4.578 2.715 1.00 15.00 C ATOM 38 CZ2 TRP A 435 -2.326 6.521 4.199 1.00 15.00 C ATOM 39 CZ3 TRP A 435 -0.811 4.651 4.086 1.00 15.00 C ATOM 40 CH2 TRP A 435 -1.511 5.618 4.817 1.00 15.00 C ATOM 0 HA TRP A 435 0.519 4.737 0.146 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -2.048 5.278 -1.388 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -1.715 3.903 -0.353 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -3.368 7.194 -0.225 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -3.755 7.996 2.207 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -0.370 3.825 2.161 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -2.873 7.261 4.764 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -0.179 3.948 4.608 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -1.404 5.650 5.891 1.00 15.00 H new ATOM 51 N THR A 436 1.532 3.737 -1.901 1.00 15.00 N ATOM 52 CA THR A 436 2.012 2.990 -3.044 1.00 15.00 C ATOM 53 C THR A 436 1.408 1.599 -3.058 1.00 15.00 C ATOM 54 O THR A 436 1.918 0.683 -2.408 1.00 15.00 O ATOM 55 CB THR A 436 3.551 2.870 -3.062 1.00 15.00 C ATOM 56 OG1 THR A 436 4.149 4.175 -3.111 1.00 15.00 O ATOM 57 CG2 THR A 436 4.023 2.037 -4.256 1.00 15.00 C ATOM 0 H THR A 436 2.103 3.645 -1.061 1.00 15.00 H new ATOM 0 HA THR A 436 1.704 3.543 -3.931 1.00 15.00 H new ATOM 0 HB THR A 436 3.861 2.366 -2.147 1.00 15.00 H new ATOM 0 HG1 THR A 436 5.125 4.087 -3.120 1.00 15.00 H new ATOM 0 HG21 THR A 436 5.111 1.968 -4.245 1.00 15.00 H new ATOM 0 HG22 THR A 436 3.596 1.036 -4.193 1.00 15.00 H new ATOM 0 HG23 THR A 436 3.699 2.512 -5.182 1.00 15.00 H new ATOM 65 N GLU A 437 0.298 1.446 -3.757 1.00 15.00 N ATOM 66 CA GLU A 437 -0.230 0.127 -4.009 1.00 15.00 C ATOM 67 C GLU A 437 0.362 -0.411 -5.298 1.00 15.00 C ATOM 68 O GLU A 437 -0.115 -0.115 -6.397 1.00 15.00 O ATOM 69 CB GLU A 437 -1.760 0.098 -4.053 1.00 15.00 C ATOM 70 CG GLU A 437 -2.397 1.150 -4.949 1.00 15.00 C ATOM 71 CD GLU A 437 -3.824 0.793 -5.317 1.00 15.00 C ATOM 72 OE1 GLU A 437 -4.699 0.786 -4.425 1.00 15.00 O1- ATOM 73 OE2 GLU A 437 -4.071 0.482 -6.503 1.00 15.00 O ATOM 0 H GLU A 437 -0.247 2.212 -4.154 1.00 15.00 H new ATOM 0 HA GLU A 437 0.058 -0.513 -3.175 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -2.080 -0.888 -4.391 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -2.140 0.227 -3.040 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -2.384 2.115 -4.442 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -1.805 1.259 -5.857 1.00 15.00 H new ATOM 80 N ARG A 438 1.455 -1.130 -5.165 1.00 15.00 N ATOM 81 CA ARG A 438 2.109 -1.704 -6.314 1.00 15.00 C ATOM 82 C ARG A 438 1.690 -3.147 -6.475 1.00 15.00 C ATOM 83 O ARG A 438 1.953 -3.990 -5.614 1.00 15.00 O ATOM 84 CB ARG A 438 3.630 -1.589 -6.205 1.00 15.00 C ATOM 85 CG ARG A 438 4.368 -2.299 -7.328 1.00 15.00 C ATOM 86 CD ARG A 438 5.827 -1.891 -7.381 1.00 15.00 C ATOM 87 NE ARG A 438 5.989 -0.503 -7.812 1.00 15.00 N ATOM 88 CZ ARG A 438 7.075 0.229 -7.579 1.00 15.00 C ATOM 89 NH1 ARG A 438 8.069 -0.270 -6.852 1.00 15.00 N1+ ATOM 90 NH2 ARG A 438 7.158 1.465 -8.060 1.00 15.00 N ATOM 0 H ARG A 438 1.907 -1.329 -4.273 1.00 15.00 H new ATOM 0 HA ARG A 438 1.803 -1.145 -7.198 1.00 15.00 H new ATOM 0 HB2 ARG A 438 3.909 -0.535 -6.205 1.00 15.00 H new ATOM 0 HB3 ARG A 438 3.951 -2.003 -5.249 1.00 15.00 H new ATOM 0 HG2 ARG A 438 4.296 -3.377 -7.187 1.00 15.00 H new ATOM 0 HG3 ARG A 438 3.890 -2.069 -8.280 1.00 15.00 H new ATOM 0 HD2 ARG A 438 6.276 -2.020 -6.396 1.00 15.00 H new ATOM 0 HD3 ARG A 438 6.363 -2.549 -8.065 1.00 15.00 H new ATOM 0 HE ARG A 438 5.221 -0.069 -8.324 1.00 15.00 H new ATOM 0 HH11 ARG A 438 7.999 -1.214 -6.473 1.00 15.00 H new ATOM 0 HH12 ARG A 438 8.902 0.291 -6.673 1.00 15.00 H new ATOM 0 HH21 ARG A 438 6.389 1.852 -8.607 1.00 15.00 H new ATOM 0 HH22 ARG A 438 7.990 2.027 -7.882 1.00 15.00 H new ATOM 104 N LYS A 439 1.023 -3.420 -7.572 1.00 15.00 N ATOM 105 CA LYS A 439 0.569 -4.757 -7.861 1.00 15.00 C ATOM 106 C LYS A 439 1.636 -5.508 -8.647 1.00 15.00 C ATOM 107 O LYS A 439 1.833 -5.287 -9.841 1.00 15.00 O ATOM 108 CB LYS A 439 -0.777 -4.715 -8.598 1.00 15.00 C ATOM 109 CG LYS A 439 -0.771 -3.854 -9.853 1.00 15.00 C ATOM 110 CD LYS A 439 -2.177 -3.612 -10.382 1.00 15.00 C ATOM 111 CE LYS A 439 -2.899 -4.915 -10.671 1.00 15.00 C ATOM 112 NZ LYS A 439 -4.245 -4.684 -11.251 1.00 15.00 N1+ ATOM 0 H LYS A 439 0.782 -2.728 -8.282 1.00 15.00 H new ATOM 0 HA LYS A 439 0.407 -5.298 -6.929 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -1.063 -5.731 -8.869 1.00 15.00 H new ATOM 0 HB3 LYS A 439 -1.541 -4.340 -7.917 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -0.296 -2.898 -9.635 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -0.172 -4.339 -10.623 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -2.746 -3.034 -9.653 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -2.126 -3.015 -11.292 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -2.304 -5.514 -11.360 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -2.994 -5.490 -9.750 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -4.706 -5.598 -11.434 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -4.821 -4.134 -10.583 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -4.153 -4.158 -12.143 1.00 15.00 H new ATOM 126 N THR A 440 2.363 -6.362 -7.947 1.00 15.00 N ATOM 127 CA THR A 440 3.415 -7.148 -8.567 1.00 15.00 C ATOM 128 C THR A 440 2.858 -8.469 -9.087 1.00 15.00 C ATOM 129 O THR A 440 1.932 -9.042 -8.501 1.00 15.00 O ATOM 130 CB THR A 440 4.579 -7.415 -7.577 1.00 15.00 C ATOM 131 OG1 THR A 440 5.494 -8.373 -8.119 1.00 15.00 O ATOM 132 CG2 THR A 440 4.068 -7.922 -6.238 1.00 15.00 C ATOM 0 H THR A 440 2.244 -6.529 -6.948 1.00 15.00 H new ATOM 0 HA THR A 440 3.808 -6.573 -9.405 1.00 15.00 H new ATOM 0 HB THR A 440 5.090 -6.465 -7.421 1.00 15.00 H new ATOM 0 HG1 THR A 440 6.222 -8.527 -7.481 1.00 15.00 H new ATOM 0 HG21 THR A 440 4.911 -8.098 -5.570 1.00 15.00 H new ATOM 0 HG22 THR A 440 3.404 -7.178 -5.797 1.00 15.00 H new ATOM 0 HG23 THR A 440 3.522 -8.853 -6.386 1.00 15.00 H new ATOM 140 N ALA A 441 3.436 -8.943 -10.194 1.00 15.00 N ATOM 141 CA ALA A 441 2.981 -10.156 -10.865 1.00 15.00 C ATOM 142 C ALA A 441 3.235 -11.393 -10.015 1.00 15.00 C ATOM 143 O ALA A 441 2.868 -12.505 -10.388 1.00 15.00 O ATOM 144 CB ALA A 441 3.664 -10.296 -12.214 1.00 15.00 C ATOM 0 H ALA A 441 4.232 -8.494 -10.647 1.00 15.00 H new ATOM 0 HA ALA A 441 1.905 -10.071 -11.016 1.00 15.00 H new ATOM 0 HB1 ALA A 441 3.316 -11.205 -12.705 1.00 15.00 H new ATOM 0 HB2 ALA A 441 3.423 -9.433 -12.835 1.00 15.00 H new ATOM 0 HB3 ALA A 441 4.743 -10.351 -12.071 1.00 15.00 H new ATOM 150 N ASP A 442 3.873 -11.185 -8.870 1.00 15.00 N ATOM 151 CA ASP A 442 4.052 -12.240 -7.877 1.00 15.00 C ATOM 152 C ASP A 442 2.717 -12.519 -7.178 1.00 15.00 C ATOM 153 O ASP A 442 2.584 -13.449 -6.384 1.00 15.00 O ATOM 154 CB ASP A 442 5.125 -11.819 -6.865 1.00 15.00 C ATOM 155 CG ASP A 442 5.440 -12.895 -5.844 1.00 15.00 C ATOM 156 OD1 ASP A 442 5.998 -13.947 -6.225 1.00 15.00 O1- ATOM 157 OD2 ASP A 442 5.136 -12.693 -4.654 1.00 15.00 O ATOM 0 H ASP A 442 4.279 -10.288 -8.604 1.00 15.00 H new ATOM 0 HA ASP A 442 4.383 -13.156 -8.367 1.00 15.00 H new ATOM 0 HB2 ASP A 442 6.038 -11.558 -7.401 1.00 15.00 H new ATOM 0 HB3 ASP A 442 4.792 -10.921 -6.345 1.00 15.00 H new ATOM 162 N GLY A 443 1.721 -11.695 -7.500 1.00 15.00 N ATOM 163 CA GLY A 443 0.384 -11.882 -6.975 1.00 15.00 C ATOM 164 C GLY A 443 0.159 -11.147 -5.675 1.00 15.00 C ATOM 165 O GLY A 443 -0.692 -11.536 -4.874 1.00 15.00 O ATOM 0 H GLY A 443 1.822 -10.893 -8.123 1.00 15.00 H new ATOM 0 HA2 GLY A 443 -0.342 -11.539 -7.712 1.00 15.00 H new ATOM 0 HA3 GLY A 443 0.204 -12.946 -6.822 1.00 15.00 H new ATOM 169 N LYS A 444 0.909 -10.081 -5.458 1.00 15.00 N ATOM 170 CA LYS A 444 0.775 -9.317 -4.226 1.00 15.00 C ATOM 171 C LYS A 444 0.552 -7.841 -4.514 1.00 15.00 C ATOM 172 O LYS A 444 1.334 -7.212 -5.227 1.00 15.00 O ATOM 173 CB LYS A 444 2.019 -9.481 -3.352 1.00 15.00 C ATOM 174 CG LYS A 444 2.235 -10.896 -2.847 1.00 15.00 C ATOM 175 CD LYS A 444 3.550 -11.018 -2.093 1.00 15.00 C ATOM 176 CE LYS A 444 3.768 -12.424 -1.560 1.00 15.00 C ATOM 177 NZ LYS A 444 3.695 -13.449 -2.633 1.00 15.00 N1+ ATOM 0 H LYS A 444 1.610 -9.726 -6.109 1.00 15.00 H new ATOM 0 HA LYS A 444 -0.094 -9.705 -3.695 1.00 15.00 H new ATOM 0 HB2 LYS A 444 2.895 -9.172 -3.922 1.00 15.00 H new ATOM 0 HB3 LYS A 444 1.942 -8.809 -2.497 1.00 15.00 H new ATOM 0 HG2 LYS A 444 1.411 -11.181 -2.193 1.00 15.00 H new ATOM 0 HG3 LYS A 444 2.230 -11.589 -3.688 1.00 15.00 H new ATOM 0 HD2 LYS A 444 4.374 -10.748 -2.754 1.00 15.00 H new ATOM 0 HD3 LYS A 444 3.561 -10.310 -1.265 1.00 15.00 H new ATOM 0 HE2 LYS A 444 4.742 -12.479 -1.073 1.00 15.00 H new ATOM 0 HE3 LYS A 444 3.018 -12.643 -0.800 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 4.359 -14.221 -2.422 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 2.728 -13.829 -2.685 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 3.946 -13.016 -3.545 1.00 15.00 H new ATOM 191 N THR A 445 -0.514 -7.288 -3.962 1.00 15.00 N ATOM 192 CA THR A 445 -0.708 -5.853 -4.001 1.00 15.00 C ATOM 193 C THR A 445 -0.285 -5.269 -2.669 1.00 15.00 C ATOM 194 O THR A 445 -1.085 -5.188 -1.739 1.00 15.00 O ATOM 195 CB THR A 445 -2.168 -5.459 -4.281 1.00 15.00 C ATOM 196 OG1 THR A 445 -2.787 -6.439 -5.127 1.00 15.00 O ATOM 197 CG2 THR A 445 -2.235 -4.100 -4.962 1.00 15.00 C ATOM 0 H THR A 445 -1.252 -7.807 -3.486 1.00 15.00 H new ATOM 0 HA THR A 445 -0.103 -5.459 -4.818 1.00 15.00 H new ATOM 0 HB THR A 445 -2.696 -5.408 -3.329 1.00 15.00 H new ATOM 0 HG1 THR A 445 -3.717 -6.182 -5.299 1.00 15.00 H new ATOM 0 HG21 THR A 445 -3.276 -3.839 -5.152 1.00 15.00 H new ATOM 0 HG22 THR A 445 -1.784 -3.347 -4.316 1.00 15.00 H new ATOM 0 HG23 THR A 445 -1.693 -4.139 -5.907 1.00 15.00 H new ATOM 205 N TYR A 446 0.978 -4.902 -2.559 1.00 15.00 N ATOM 206 CA TYR A 446 1.482 -4.402 -1.303 1.00 15.00 C ATOM 207 C TYR A 446 1.332 -2.911 -1.225 1.00 15.00 C ATOM 208 O TYR A 446 1.576 -2.188 -2.194 1.00 15.00 O ATOM 209 CB TYR A 446 2.940 -4.786 -1.062 1.00 15.00 C ATOM 210 CG TYR A 446 3.956 -4.204 -2.021 1.00 15.00 C ATOM 211 CD1 TYR A 446 4.176 -4.764 -3.274 1.00 15.00 C ATOM 212 CD2 TYR A 446 4.725 -3.108 -1.650 1.00 15.00 C ATOM 213 CE1 TYR A 446 5.131 -4.245 -4.129 1.00 15.00 C ATOM 214 CE2 TYR A 446 5.676 -2.581 -2.499 1.00 15.00 C ATOM 215 CZ TYR A 446 5.876 -3.151 -3.735 1.00 15.00 C ATOM 216 OH TYR A 446 6.836 -2.635 -4.575 1.00 15.00 O ATOM 0 H TYR A 446 1.662 -4.941 -3.315 1.00 15.00 H new ATOM 0 HA TYR A 446 0.884 -4.870 -0.521 1.00 15.00 H new ATOM 0 HB2 TYR A 446 3.211 -4.482 -0.051 1.00 15.00 H new ATOM 0 HB3 TYR A 446 3.018 -5.873 -1.100 1.00 15.00 H new ATOM 0 HD1 TYR A 446 3.592 -5.618 -3.585 1.00 15.00 H new ATOM 0 HD2 TYR A 446 4.575 -2.660 -0.679 1.00 15.00 H new ATOM 0 HE1 TYR A 446 5.293 -4.692 -5.099 1.00 15.00 H new ATOM 0 HE2 TYR A 446 6.261 -1.725 -2.195 1.00 15.00 H new ATOM 0 HH TYR A 446 7.267 -1.867 -4.146 1.00 15.00 H new ATOM 226 N TYR A 447 0.941 -2.458 -0.061 1.00 15.00 N ATOM 227 CA TYR A 447 0.823 -1.055 0.191 1.00 15.00 C ATOM 228 C TYR A 447 2.005 -0.580 1.022 1.00 15.00 C ATOM 229 O TYR A 447 2.060 -0.777 2.234 1.00 15.00 O ATOM 230 CB TYR A 447 -0.508 -0.744 0.879 1.00 15.00 C ATOM 231 CG TYR A 447 -1.716 -0.857 -0.033 1.00 15.00 C ATOM 232 CD1 TYR A 447 -2.116 -2.081 -0.581 1.00 15.00 C ATOM 233 CD2 TYR A 447 -2.462 0.269 -0.348 1.00 15.00 C ATOM 234 CE1 TYR A 447 -3.222 -2.163 -1.409 1.00 15.00 C ATOM 235 CE2 TYR A 447 -3.565 0.190 -1.174 1.00 15.00 C ATOM 236 CZ TYR A 447 -3.941 -1.025 -1.701 1.00 15.00 C ATOM 237 OH TYR A 447 -5.038 -1.095 -2.529 1.00 15.00 O ATOM 0 H TYR A 447 0.698 -3.053 0.731 1.00 15.00 H new ATOM 0 HA TYR A 447 0.835 -0.517 -0.757 1.00 15.00 H new ATOM 0 HB2 TYR A 447 -0.637 -1.423 1.722 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.467 0.266 1.287 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -1.553 -2.975 -0.354 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -2.174 1.226 0.061 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -3.520 -3.115 -1.824 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -4.132 1.079 -1.406 1.00 15.00 H new ATOM 0 HH TYR A 447 -4.956 -0.423 -3.238 1.00 15.00 H new ATOM 247 N TYR A 448 2.980 -0.018 0.342 1.00 15.00 N ATOM 248 CA TYR A 448 4.061 0.679 1.006 1.00 15.00 C ATOM 249 C TYR A 448 3.677 2.145 1.200 1.00 15.00 C ATOM 250 O TYR A 448 3.386 2.875 0.252 1.00 15.00 O ATOM 251 CB TYR A 448 5.350 0.559 0.179 1.00 15.00 C ATOM 252 CG TYR A 448 6.359 1.661 0.434 1.00 15.00 C ATOM 253 CD1 TYR A 448 6.847 1.912 1.711 1.00 15.00 C ATOM 254 CD2 TYR A 448 6.809 2.459 -0.610 1.00 15.00 C ATOM 255 CE1 TYR A 448 7.757 2.925 1.937 1.00 15.00 C ATOM 256 CE2 TYR A 448 7.721 3.471 -0.392 1.00 15.00 C ATOM 257 CZ TYR A 448 8.190 3.704 0.883 1.00 15.00 C ATOM 258 OH TYR A 448 9.099 4.713 1.101 1.00 15.00 O ATOM 0 H TYR A 448 3.047 -0.030 -0.676 1.00 15.00 H new ATOM 0 HA TYR A 448 4.240 0.230 1.983 1.00 15.00 H new ATOM 0 HB2 TYR A 448 5.817 -0.402 0.393 1.00 15.00 H new ATOM 0 HB3 TYR A 448 5.090 0.558 -0.880 1.00 15.00 H new ATOM 0 HD1 TYR A 448 6.509 1.306 2.538 1.00 15.00 H new ATOM 0 HD2 TYR A 448 6.439 2.284 -1.609 1.00 15.00 H new ATOM 0 HE1 TYR A 448 8.129 3.107 2.934 1.00 15.00 H new ATOM 0 HE2 TYR A 448 8.066 4.078 -1.216 1.00 15.00 H new ATOM 0 HH TYR A 448 9.298 5.163 0.253 1.00 15.00 H new ATOM 268 N ASN A 449 3.658 2.533 2.462 1.00 15.00 N ATOM 269 CA ASN A 449 3.196 3.842 2.894 1.00 15.00 C ATOM 270 C ASN A 449 4.340 4.844 2.998 1.00 15.00 C ATOM 271 O ASN A 449 5.403 4.538 3.539 1.00 15.00 O ATOM 272 CB ASN A 449 2.506 3.693 4.253 1.00 15.00 C ATOM 273 CG ASN A 449 2.544 4.964 5.078 1.00 15.00 C ATOM 274 OD1 ASN A 449 3.424 5.149 5.911 1.00 15.00 O ATOM 275 ND2 ASN A 449 1.610 5.861 4.831 1.00 15.00 N ATOM 0 H ASN A 449 3.968 1.938 3.230 1.00 15.00 H new ATOM 0 HA ASN A 449 2.498 4.226 2.150 1.00 15.00 H new ATOM 0 HB2 ASN A 449 1.468 3.398 4.097 1.00 15.00 H new ATOM 0 HB3 ASN A 449 2.985 2.889 4.812 1.00 15.00 H new ATOM 0 HD21 ASN A 449 1.604 6.744 5.341 1.00 15.00 H new ATOM 0 HD22 ASN A 449 0.894 5.672 4.130 1.00 15.00 H new ATOM 282 N ASN A 450 4.092 6.055 2.514 1.00 15.00 N ATOM 283 CA ASN A 450 5.081 7.123 2.572 1.00 15.00 C ATOM 284 C ASN A 450 4.761 8.106 3.706 1.00 15.00 C ATOM 285 O ASN A 450 5.536 9.017 3.985 1.00 15.00 O ATOM 286 CB ASN A 450 5.126 7.861 1.231 1.00 15.00 C ATOM 287 CG ASN A 450 6.306 8.813 1.107 1.00 15.00 C ATOM 288 OD1 ASN A 450 7.450 8.432 1.658 1.00 15.00 O flip ATOM 289 ND2 ASN A 450 6.194 9.875 0.494 1.00 15.00 N flip ATOM 0 H ASN A 450 3.211 6.322 2.075 1.00 15.00 H new ATOM 0 HA ASN A 450 6.057 6.680 2.773 1.00 15.00 H new ATOM 0 HB2 ASN A 450 5.171 7.130 0.423 1.00 15.00 H new ATOM 0 HB3 ASN A 450 4.200 8.422 1.102 1.00 15.00 H new ATOM 0 HD21 ASN A 450 5.297 10.135 0.083 1.00 15.00 H new ATOM 0 HD22 ASN A 450 6.998 10.495 0.397 1.00 15.00 H new ATOM 296 N ARG A 451 3.619 7.917 4.368 1.00 15.00 N ATOM 297 CA ARG A 451 3.197 8.834 5.430 1.00 15.00 C ATOM 298 C ARG A 451 4.018 8.651 6.707 1.00 15.00 C ATOM 299 O ARG A 451 4.493 9.628 7.287 1.00 15.00 O ATOM 300 CB ARG A 451 1.701 8.730 5.720 1.00 15.00 C ATOM 301 CG ARG A 451 0.864 9.536 4.741 1.00 15.00 C ATOM 302 CD ARG A 451 -0.627 9.308 4.925 1.00 15.00 C ATOM 303 NE ARG A 451 -1.079 9.606 6.280 1.00 15.00 N ATOM 304 CZ ARG A 451 -2.358 9.610 6.646 1.00 15.00 C ATOM 305 NH1 ARG A 451 -3.306 9.378 5.745 1.00 15.00 N1+ ATOM 306 NH2 ARG A 451 -2.682 9.855 7.908 1.00 15.00 N ATOM 0 H ARG A 451 2.975 7.146 4.191 1.00 15.00 H new ATOM 0 HA ARG A 451 3.388 9.841 5.059 1.00 15.00 H new ATOM 0 HB2 ARG A 451 1.397 7.684 5.678 1.00 15.00 H new ATOM 0 HB3 ARG A 451 1.505 9.078 6.734 1.00 15.00 H new ATOM 0 HG2 ARG A 451 1.084 10.596 4.866 1.00 15.00 H new ATOM 0 HG3 ARG A 451 1.146 9.270 3.722 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -1.176 9.931 4.218 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -0.864 8.271 4.687 1.00 15.00 H new ATOM 0 HE ARG A 451 -0.375 9.823 6.986 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -3.053 9.197 4.774 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -4.287 9.381 6.025 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -1.951 10.040 8.595 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -3.662 9.859 8.191 1.00 15.00 H new ATOM 320 N THR A 452 4.169 7.412 7.150 1.00 15.00 N ATOM 321 CA THR A 452 4.945 7.122 8.349 1.00 15.00 C ATOM 322 C THR A 452 6.112 6.190 8.032 1.00 15.00 C ATOM 323 O THR A 452 6.888 5.831 8.922 1.00 15.00 O ATOM 324 CB THR A 452 4.072 6.465 9.433 1.00 15.00 C ATOM 325 OG1 THR A 452 2.686 6.569 9.081 1.00 15.00 O ATOM 326 CG2 THR A 452 4.309 7.118 10.786 1.00 15.00 C ATOM 0 H THR A 452 3.765 6.591 6.699 1.00 15.00 H new ATOM 0 HA THR A 452 5.326 8.074 8.719 1.00 15.00 H new ATOM 0 HB THR A 452 4.348 5.413 9.501 1.00 15.00 H new ATOM 0 HG1 THR A 452 2.234 5.722 9.278 1.00 15.00 H new ATOM 0 HG21 THR A 452 3.682 6.638 11.537 1.00 15.00 H new ATOM 0 HG22 THR A 452 5.357 7.008 11.065 1.00 15.00 H new ATOM 0 HG23 THR A 452 4.059 8.177 10.728 1.00 15.00 H new ATOM 334 N LEU A 453 6.226 5.805 6.759 1.00 15.00 N ATOM 335 CA LEU A 453 7.173 4.774 6.328 1.00 15.00 C ATOM 336 C LEU A 453 6.774 3.432 6.935 1.00 15.00 C ATOM 337 O LEU A 453 7.404 2.937 7.871 1.00 15.00 O ATOM 338 CB LEU A 453 8.628 5.132 6.693 1.00 15.00 C ATOM 339 CG LEU A 453 9.389 6.020 5.692 1.00 15.00 C ATOM 340 CD1 LEU A 453 9.875 5.206 4.507 1.00 15.00 C ATOM 341 CD2 LEU A 453 8.512 7.156 5.189 1.00 15.00 C ATOM 0 H LEU A 453 5.667 6.197 6.001 1.00 15.00 H new ATOM 0 HA LEU A 453 7.131 4.708 5.241 1.00 15.00 H new ATOM 0 HB2 LEU A 453 8.623 5.635 7.660 1.00 15.00 H new ATOM 0 HB3 LEU A 453 9.186 4.204 6.819 1.00 15.00 H new ATOM 0 HG LEU A 453 10.247 6.438 6.219 1.00 15.00 H new ATOM 0 HD11 LEU A 453 10.410 5.856 3.814 1.00 15.00 H new ATOM 0 HD12 LEU A 453 10.544 4.419 4.856 1.00 15.00 H new ATOM 0 HD13 LEU A 453 9.021 4.758 3.999 1.00 15.00 H new ATOM 0 HD21 LEU A 453 9.076 7.766 4.484 1.00 15.00 H new ATOM 0 HD22 LEU A 453 7.634 6.745 4.691 1.00 15.00 H new ATOM 0 HD23 LEU A 453 8.197 7.772 6.031 1.00 15.00 H new ATOM 353 N GLU A 454 5.682 2.882 6.423 1.00 15.00 N ATOM 354 CA GLU A 454 5.129 1.638 6.938 1.00 15.00 C ATOM 355 C GLU A 454 4.793 0.698 5.796 1.00 15.00 C ATOM 356 O GLU A 454 4.217 1.114 4.796 1.00 15.00 O ATOM 357 CB GLU A 454 3.848 1.905 7.734 1.00 15.00 C ATOM 358 CG GLU A 454 4.022 2.818 8.933 1.00 15.00 C ATOM 359 CD GLU A 454 2.726 3.007 9.691 1.00 15.00 C ATOM 360 OE1 GLU A 454 2.335 2.091 10.442 1.00 15.00 O ATOM 361 OE2 GLU A 454 2.091 4.072 9.542 1.00 15.00 O1- ATOM 0 H GLU A 454 5.158 3.282 5.645 1.00 15.00 H new ATOM 0 HA GLU A 454 5.879 1.185 7.587 1.00 15.00 H new ATOM 0 HB2 GLU A 454 3.107 2.343 7.066 1.00 15.00 H new ATOM 0 HB3 GLU A 454 3.445 0.952 8.076 1.00 15.00 H new ATOM 0 HG2 GLU A 454 4.776 2.401 9.601 1.00 15.00 H new ATOM 0 HG3 GLU A 454 4.393 3.788 8.600 1.00 15.00 H new ATOM 368 N SER A 455 5.136 -0.562 5.940 1.00 15.00 N ATOM 369 CA SER A 455 4.701 -1.559 4.988 1.00 15.00 C ATOM 370 C SER A 455 3.401 -2.196 5.479 1.00 15.00 C ATOM 371 O SER A 455 3.375 -2.842 6.526 1.00 15.00 O ATOM 372 CB SER A 455 5.799 -2.607 4.778 1.00 15.00 C ATOM 373 OG SER A 455 6.353 -3.026 6.016 1.00 15.00 O ATOM 0 H SER A 455 5.712 -0.920 6.702 1.00 15.00 H new ATOM 0 HA SER A 455 4.510 -1.089 4.023 1.00 15.00 H new ATOM 0 HB2 SER A 455 5.388 -3.468 4.251 1.00 15.00 H new ATOM 0 HB3 SER A 455 6.585 -2.192 4.147 1.00 15.00 H new ATOM 0 HG SER A 455 5.634 -3.150 6.671 1.00 15.00 H new ATOM 379 N THR A 456 2.319 -1.994 4.738 1.00 15.00 N ATOM 380 CA THR A 456 1.021 -2.493 5.156 1.00 15.00 C ATOM 381 C THR A 456 0.391 -3.303 4.036 1.00 15.00 C ATOM 382 O THR A 456 0.327 -2.874 2.888 1.00 15.00 O ATOM 383 CB THR A 456 0.068 -1.361 5.625 1.00 15.00 C ATOM 384 OG1 THR A 456 -1.227 -1.899 5.923 1.00 15.00 O ATOM 385 CG2 THR A 456 -0.070 -0.260 4.583 1.00 15.00 C ATOM 0 H THR A 456 2.317 -1.491 3.851 1.00 15.00 H new ATOM 0 HA THR A 456 1.182 -3.138 6.020 1.00 15.00 H new ATOM 0 HB THR A 456 0.506 -0.922 6.522 1.00 15.00 H new ATOM 0 HG1 THR A 456 -1.803 -1.820 5.134 1.00 15.00 H new ATOM 0 HG21 THR A 456 -0.746 0.510 4.955 1.00 15.00 H new ATOM 0 HG22 THR A 456 0.908 0.180 4.387 1.00 15.00 H new ATOM 0 HG23 THR A 456 -0.471 -0.680 3.661 1.00 15.00 H new ATOM 393 N TRP A 457 -0.036 -4.499 4.372 1.00 15.00 N ATOM 394 CA TRP A 457 -0.489 -5.441 3.372 1.00 15.00 C ATOM 395 C TRP A 457 -1.972 -5.704 3.564 1.00 15.00 C ATOM 396 O TRP A 457 -2.550 -6.641 3.009 1.00 15.00 O ATOM 397 CB TRP A 457 0.403 -6.695 3.435 1.00 15.00 C ATOM 398 CG TRP A 457 1.825 -6.330 3.082 1.00 15.00 C ATOM 399 CD1 TRP A 457 2.620 -5.443 3.754 1.00 15.00 C ATOM 400 CD2 TRP A 457 2.612 -6.803 1.977 1.00 15.00 C ATOM 401 NE1 TRP A 457 3.814 -5.288 3.112 1.00 15.00 N ATOM 402 CE2 TRP A 457 3.844 -6.114 2.029 1.00 15.00 C ATOM 403 CE3 TRP A 457 2.402 -7.721 0.947 1.00 15.00 C ATOM 404 CZ2 TRP A 457 4.848 -6.301 1.093 1.00 15.00 C ATOM 405 CZ3 TRP A 457 3.412 -7.922 0.018 1.00 15.00 C ATOM 406 CH2 TRP A 457 4.619 -7.209 0.092 1.00 15.00 C ATOM 0 H TRP A 457 -0.079 -4.844 5.331 1.00 15.00 H new ATOM 0 HA TRP A 457 -0.390 -5.045 2.361 1.00 15.00 H new ATOM 0 HB2 TRP A 457 0.367 -7.128 4.434 1.00 15.00 H new ATOM 0 HB3 TRP A 457 0.030 -7.452 2.745 1.00 15.00 H new ATOM 0 HD1 TRP A 457 2.342 -4.936 4.666 1.00 15.00 H new ATOM 0 HE1 TRP A 457 4.563 -4.656 3.397 1.00 15.00 H new ATOM 0 HE3 TRP A 457 1.471 -8.264 0.875 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 5.776 -5.752 1.150 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 3.267 -8.640 -0.776 1.00 15.00 H new ATOM 0 HH2 TRP A 457 5.381 -7.379 -0.654 1.00 15.00 H new ATOM 417 N GLU A 458 -2.581 -4.805 4.329 1.00 15.00 N ATOM 418 CA GLU A 458 -4.024 -4.717 4.445 1.00 15.00 C ATOM 419 C GLU A 458 -4.458 -3.331 3.973 1.00 15.00 C ATOM 420 O GLU A 458 -3.904 -2.321 4.409 1.00 15.00 O ATOM 421 CB GLU A 458 -4.464 -4.971 5.885 1.00 15.00 C ATOM 422 CG GLU A 458 -4.017 -6.323 6.414 1.00 15.00 C ATOM 423 CD GLU A 458 -4.678 -6.687 7.724 1.00 15.00 C ATOM 424 OE1 GLU A 458 -4.237 -6.184 8.776 1.00 15.00 O1- ATOM 425 OE2 GLU A 458 -5.646 -7.474 7.702 1.00 15.00 O ATOM 0 H GLU A 458 -2.080 -4.114 4.888 1.00 15.00 H new ATOM 0 HA GLU A 458 -4.497 -5.479 3.825 1.00 15.00 H new ATOM 0 HB2 GLU A 458 -4.062 -4.186 6.525 1.00 15.00 H new ATOM 0 HB3 GLU A 458 -5.550 -4.905 5.944 1.00 15.00 H new ATOM 0 HG2 GLU A 458 -4.242 -7.090 5.673 1.00 15.00 H new ATOM 0 HG3 GLU A 458 -2.935 -6.316 6.548 1.00 15.00 H new ATOM 432 N LYS A 459 -5.440 -3.298 3.081 1.00 15.00 N ATOM 433 CA LYS A 459 -5.821 -2.070 2.378 1.00 15.00 C ATOM 434 C LYS A 459 -6.280 -0.959 3.332 1.00 15.00 C ATOM 435 O LYS A 459 -7.196 -1.150 4.128 1.00 15.00 O ATOM 436 CB LYS A 459 -6.945 -2.377 1.387 1.00 15.00 C ATOM 437 CG LYS A 459 -6.618 -3.509 0.426 1.00 15.00 C ATOM 438 CD LYS A 459 -7.777 -3.784 -0.519 1.00 15.00 C ATOM 439 CE LYS A 459 -7.540 -5.036 -1.348 1.00 15.00 C ATOM 440 NZ LYS A 459 -8.683 -5.317 -2.260 1.00 15.00 N1+ ATOM 0 H LYS A 459 -5.995 -4.114 2.822 1.00 15.00 H new ATOM 0 HA LYS A 459 -4.934 -1.709 1.858 1.00 15.00 H new ATOM 0 HB2 LYS A 459 -7.848 -2.632 1.942 1.00 15.00 H new ATOM 0 HB3 LYS A 459 -7.168 -1.477 0.813 1.00 15.00 H new ATOM 0 HG2 LYS A 459 -5.729 -3.254 -0.150 1.00 15.00 H new ATOM 0 HG3 LYS A 459 -6.384 -4.412 0.990 1.00 15.00 H new ATOM 0 HD2 LYS A 459 -8.696 -3.896 0.055 1.00 15.00 H new ATOM 0 HD3 LYS A 459 -7.917 -2.930 -1.181 1.00 15.00 H new ATOM 0 HE2 LYS A 459 -6.628 -4.918 -1.933 1.00 15.00 H new ATOM 0 HE3 LYS A 459 -7.385 -5.887 -0.685 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -8.486 -6.178 -2.809 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -9.548 -5.455 -1.700 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 -8.815 -4.515 -2.909 1.00 15.00 H new ATOM 454 N PRO A 460 -5.627 0.219 3.258 1.00 15.00 N ATOM 455 CA PRO A 460 -6.046 1.409 4.011 1.00 15.00 C ATOM 456 C PRO A 460 -7.435 1.884 3.597 1.00 15.00 C ATOM 457 O PRO A 460 -7.683 2.180 2.423 1.00 15.00 O ATOM 458 CB PRO A 460 -4.994 2.465 3.650 1.00 15.00 C ATOM 459 CG PRO A 460 -3.836 1.696 3.110 1.00 15.00 C ATOM 460 CD PRO A 460 -4.419 0.475 2.461 1.00 15.00 C ATOM 0 HA PRO A 460 -6.109 1.210 5.081 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -5.379 3.168 2.911 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -4.706 3.048 4.524 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -3.274 2.291 2.390 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -3.144 1.422 3.906 1.00 15.00 H new ATOM 0 HD2 PRO A 460 -4.658 0.651 1.412 1.00 15.00 H new ATOM 0 HD3 PRO A 460 -3.728 -0.368 2.494 1.00 15.00 H new ATOM 468 N GLN A 461 -8.331 1.973 4.569 1.00 15.00 N ATOM 469 CA GLN A 461 -9.730 2.294 4.308 1.00 15.00 C ATOM 470 C GLN A 461 -9.922 3.773 3.946 1.00 15.00 C ATOM 471 O GLN A 461 -11.004 4.178 3.527 1.00 15.00 O ATOM 472 CB GLN A 461 -10.575 1.924 5.533 1.00 15.00 C ATOM 473 CG GLN A 461 -12.080 2.030 5.322 1.00 15.00 C ATOM 474 CD GLN A 461 -12.863 1.697 6.577 1.00 15.00 C ATOM 475 OE1 GLN A 461 -12.391 1.918 7.691 1.00 15.00 O ATOM 476 NE2 GLN A 461 -14.064 1.165 6.409 1.00 15.00 N ATOM 0 H GLN A 461 -8.113 1.826 5.555 1.00 15.00 H new ATOM 0 HA GLN A 461 -10.058 1.711 3.447 1.00 15.00 H new ATOM 0 HB2 GLN A 461 -10.334 0.903 5.829 1.00 15.00 H new ATOM 0 HB3 GLN A 461 -10.291 2.572 6.363 1.00 15.00 H new ATOM 0 HG2 GLN A 461 -12.329 3.041 4.999 1.00 15.00 H new ATOM 0 HG3 GLN A 461 -12.380 1.356 4.520 1.00 15.00 H new ATOM 0 HE21 GLN A 461 -14.420 0.997 5.468 1.00 15.00 H new ATOM 0 HE22 GLN A 461 -14.633 0.923 7.220 1.00 15.00 H new