USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 212 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= -0.795! C(o=0.42!,f=-11!) USER MOD Set 1.2: A 452 THR OG1 : rot 137:sc= 1.21 USER MOD Set 2.1: A 447 TYR OH : rot 130:sc= 1.04 USER MOD Set 2.2: A 459 LYS NZ :NH3+ -141:sc= 1.16 (180deg=0) USER MOD Set 3.1: A 440 THR OG1 : rot -90:sc= 1 USER MOD Set 3.2: A 446 TYR OH : rot -148:sc= 1.17 USER MOD Single : A 436 THR OG1 : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0423) USER MOD Single : A 444 LYS NZ :NH3+ 163:sc= 0.993 (180deg=0.101!) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 450 ASN : amide:sc= 0.19 K(o=0.19,f=-4.9!) USER MOD Single : A 455 SER OG : rot -51:sc= 0.0123 USER MOD Single : A 456 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 12 N GLU A 434 -8.825 4.444 3.319 1.00 15.00 N ATOM 13 CA GLU A 434 -8.250 4.997 2.102 1.00 15.00 C ATOM 14 C GLU A 434 -6.904 4.351 1.793 1.00 15.00 C ATOM 15 O GLU A 434 -6.430 4.393 0.658 1.00 15.00 O ATOM 16 CB GLU A 434 -8.097 6.524 2.208 1.00 15.00 C ATOM 17 CG GLU A 434 -7.323 7.006 3.434 1.00 15.00 C ATOM 18 CD GLU A 434 -8.118 6.887 4.722 1.00 15.00 C ATOM 19 OE1 GLU A 434 -8.858 7.832 5.059 1.00 15.00 O ATOM 20 OE2 GLU A 434 -8.033 5.831 5.387 1.00 15.00 O1- ATOM 0 HA GLU A 434 -8.935 4.777 1.283 1.00 15.00 H new ATOM 0 HB2 GLU A 434 -7.594 6.888 1.312 1.00 15.00 H new ATOM 0 HB3 GLU A 434 -9.089 6.975 2.222 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -6.403 6.428 3.526 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -7.033 8.046 3.288 1.00 15.00 H new ATOM 27 N TRP A 435 -6.280 3.777 2.808 1.00 15.00 N ATOM 28 CA TRP A 435 -5.017 3.085 2.627 1.00 15.00 C ATOM 29 C TRP A 435 -5.279 1.595 2.423 1.00 15.00 C ATOM 30 O TRP A 435 -5.691 0.895 3.348 1.00 15.00 O ATOM 31 CB TRP A 435 -4.089 3.329 3.828 1.00 15.00 C ATOM 32 CG TRP A 435 -3.944 4.789 4.162 1.00 15.00 C ATOM 33 CD1 TRP A 435 -4.532 5.457 5.199 1.00 15.00 C ATOM 34 CD2 TRP A 435 -3.182 5.765 3.439 1.00 15.00 C ATOM 35 NE1 TRP A 435 -4.189 6.787 5.157 1.00 15.00 N ATOM 36 CE2 TRP A 435 -3.363 7.002 4.088 1.00 15.00 C ATOM 37 CE3 TRP A 435 -2.367 5.717 2.308 1.00 15.00 C ATOM 38 CZ2 TRP A 435 -2.763 8.176 3.638 1.00 15.00 C ATOM 39 CZ3 TRP A 435 -1.773 6.884 1.860 1.00 15.00 C ATOM 40 CH2 TRP A 435 -1.974 8.099 2.523 1.00 15.00 C ATOM 0 H TRP A 435 -6.629 3.777 3.767 1.00 15.00 H new ATOM 0 HA TRP A 435 -4.515 3.475 1.742 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -4.479 2.799 4.697 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -3.106 2.910 3.613 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -5.172 5.006 5.943 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -4.500 7.500 5.817 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -2.202 4.784 1.790 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -2.915 9.114 4.151 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -1.143 6.856 0.983 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -1.498 8.993 2.148 1.00 15.00 H new ATOM 51 N THR A 436 -5.091 1.128 1.197 1.00 15.00 N ATOM 52 CA THR A 436 -5.359 -0.261 0.862 1.00 15.00 C ATOM 53 C THR A 436 -4.134 -1.130 1.070 1.00 15.00 C ATOM 54 O THR A 436 -3.061 -0.844 0.543 1.00 15.00 O ATOM 55 CB THR A 436 -5.835 -0.408 -0.599 1.00 15.00 C ATOM 56 OG1 THR A 436 -7.113 0.230 -0.760 1.00 15.00 O ATOM 57 CG2 THR A 436 -5.924 -1.882 -1.011 1.00 15.00 C ATOM 0 H THR A 436 -4.753 1.693 0.417 1.00 15.00 H new ATOM 0 HA THR A 436 -6.151 -0.594 1.533 1.00 15.00 H new ATOM 0 HB THR A 436 -5.104 0.076 -1.247 1.00 15.00 H new ATOM 0 HG1 THR A 436 -7.411 0.136 -1.689 1.00 15.00 H new ATOM 0 HG21 THR A 436 -6.262 -1.951 -2.045 1.00 15.00 H new ATOM 0 HG22 THR A 436 -4.942 -2.346 -0.919 1.00 15.00 H new ATOM 0 HG23 THR A 436 -6.632 -2.399 -0.363 1.00 15.00 H new ATOM 65 N GLU A 437 -4.305 -2.200 1.821 1.00 15.00 N ATOM 66 CA GLU A 437 -3.258 -3.184 1.978 1.00 15.00 C ATOM 67 C GLU A 437 -3.413 -4.233 0.886 1.00 15.00 C ATOM 68 O GLU A 437 -4.417 -4.944 0.828 1.00 15.00 O ATOM 69 CB GLU A 437 -3.333 -3.831 3.368 1.00 15.00 C ATOM 70 CG GLU A 437 -4.719 -4.352 3.725 1.00 15.00 C ATOM 71 CD GLU A 437 -4.769 -5.020 5.081 1.00 15.00 C ATOM 72 OE1 GLU A 437 -4.453 -6.226 5.167 1.00 15.00 O1- ATOM 73 OE2 GLU A 437 -5.135 -4.345 6.066 1.00 15.00 O ATOM 0 H GLU A 437 -5.163 -2.408 2.333 1.00 15.00 H new ATOM 0 HA GLU A 437 -2.283 -2.705 1.889 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -2.621 -4.655 3.415 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -3.025 -3.101 4.116 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -5.428 -3.524 3.708 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -5.041 -5.063 2.964 1.00 15.00 H new ATOM 80 N ARG A 438 -2.445 -4.299 -0.015 1.00 15.00 N ATOM 81 CA ARG A 438 -2.549 -5.205 -1.143 1.00 15.00 C ATOM 82 C ARG A 438 -1.694 -6.421 -0.888 1.00 15.00 C ATOM 83 O ARG A 438 -0.467 -6.336 -0.886 1.00 15.00 O ATOM 84 CB ARG A 438 -2.138 -4.513 -2.448 1.00 15.00 C ATOM 85 CG ARG A 438 -3.015 -3.321 -2.802 1.00 15.00 C ATOM 86 CD ARG A 438 -2.562 -2.641 -4.085 1.00 15.00 C ATOM 87 NE ARG A 438 -3.060 -3.303 -5.294 1.00 15.00 N ATOM 88 CZ ARG A 438 -2.593 -3.054 -6.521 1.00 15.00 C ATOM 89 NH1 ARG A 438 -1.494 -2.321 -6.682 1.00 15.00 N1+ ATOM 90 NH2 ARG A 438 -3.203 -3.564 -7.586 1.00 15.00 N ATOM 0 H ARG A 438 -1.590 -3.743 0.013 1.00 15.00 H new ATOM 0 HA ARG A 438 -3.588 -5.514 -1.253 1.00 15.00 H new ATOM 0 HB2 ARG A 438 -1.103 -4.181 -2.364 1.00 15.00 H new ATOM 0 HB3 ARG A 438 -2.176 -5.237 -3.262 1.00 15.00 H new ATOM 0 HG2 ARG A 438 -4.048 -3.651 -2.912 1.00 15.00 H new ATOM 0 HG3 ARG A 438 -2.996 -2.601 -1.984 1.00 15.00 H new ATOM 0 HD2 ARG A 438 -2.901 -1.605 -4.079 1.00 15.00 H new ATOM 0 HD3 ARG A 438 -1.473 -2.619 -4.112 1.00 15.00 H new ATOM 0 HE ARG A 438 -3.805 -3.992 -5.193 1.00 15.00 H new ATOM 0 HH11 ARG A 438 -1.006 -1.948 -5.868 1.00 15.00 H new ATOM 0 HH12 ARG A 438 -1.140 -2.132 -7.620 1.00 15.00 H new ATOM 0 HH21 ARG A 438 -4.031 -4.148 -7.469 1.00 15.00 H new ATOM 0 HH22 ARG A 438 -2.843 -3.371 -8.521 1.00 15.00 H new ATOM 104 N LYS A 439 -2.344 -7.546 -0.639 1.00 15.00 N ATOM 105 CA LYS A 439 -1.627 -8.757 -0.313 1.00 15.00 C ATOM 106 C LYS A 439 -1.309 -9.531 -1.578 1.00 15.00 C ATOM 107 O LYS A 439 -2.142 -10.249 -2.134 1.00 15.00 O ATOM 108 CB LYS A 439 -2.375 -9.633 0.714 1.00 15.00 C ATOM 109 CG LYS A 439 -3.809 -10.007 0.349 1.00 15.00 C ATOM 110 CD LYS A 439 -4.783 -8.862 0.594 1.00 15.00 C ATOM 111 CE LYS A 439 -6.229 -9.312 0.446 1.00 15.00 C ATOM 112 NZ LYS A 439 -6.517 -9.843 -0.910 1.00 15.00 N1+ ATOM 0 H LYS A 439 -3.359 -7.641 -0.657 1.00 15.00 H new ATOM 0 HA LYS A 439 -0.692 -8.466 0.165 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -1.807 -10.551 0.862 1.00 15.00 H new ATOM 0 HB3 LYS A 439 -2.388 -9.108 1.669 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -3.851 -10.299 -0.700 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -4.116 -10.874 0.933 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -4.628 -8.460 1.595 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -4.579 -8.054 -0.109 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -6.446 -10.080 1.188 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -6.892 -8.472 0.653 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -7.534 -10.042 -0.996 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -6.240 -9.140 -1.624 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -5.979 -10.720 -1.061 1.00 15.00 H new ATOM 126 N THR A 440 -0.110 -9.294 -2.067 1.00 15.00 N ATOM 127 CA THR A 440 0.409 -9.993 -3.225 1.00 15.00 C ATOM 128 C THR A 440 1.144 -11.264 -2.793 1.00 15.00 C ATOM 129 O THR A 440 1.981 -11.232 -1.888 1.00 15.00 O ATOM 130 CB THR A 440 1.355 -9.064 -4.015 1.00 15.00 C ATOM 131 OG1 THR A 440 0.630 -7.915 -4.471 1.00 15.00 O ATOM 132 CG2 THR A 440 1.983 -9.770 -5.206 1.00 15.00 C ATOM 0 H THR A 440 0.534 -8.609 -1.672 1.00 15.00 H new ATOM 0 HA THR A 440 -0.422 -10.280 -3.869 1.00 15.00 H new ATOM 0 HB THR A 440 2.159 -8.763 -3.343 1.00 15.00 H new ATOM 0 HG1 THR A 440 0.251 -8.097 -5.356 1.00 15.00 H new ATOM 0 HG21 THR A 440 2.641 -9.079 -5.733 1.00 15.00 H new ATOM 0 HG22 THR A 440 2.560 -10.627 -4.858 1.00 15.00 H new ATOM 0 HG23 THR A 440 1.199 -10.111 -5.882 1.00 15.00 H new ATOM 140 N ALA A 441 0.831 -12.377 -3.458 1.00 15.00 N ATOM 141 CA ALA A 441 1.337 -13.700 -3.076 1.00 15.00 C ATOM 142 C ALA A 441 2.844 -13.835 -3.301 1.00 15.00 C ATOM 143 O ALA A 441 3.430 -14.884 -3.042 1.00 15.00 O ATOM 144 CB ALA A 441 0.592 -14.783 -3.844 1.00 15.00 C ATOM 0 H ALA A 441 0.221 -12.389 -4.275 1.00 15.00 H new ATOM 0 HA ALA A 441 1.160 -13.820 -2.007 1.00 15.00 H new ATOM 0 HB1 ALA A 441 0.974 -15.762 -3.555 1.00 15.00 H new ATOM 0 HB2 ALA A 441 -0.472 -14.726 -3.614 1.00 15.00 H new ATOM 0 HB3 ALA A 441 0.740 -14.638 -4.914 1.00 15.00 H new ATOM 150 N ASP A 442 3.462 -12.767 -3.776 1.00 15.00 N ATOM 151 CA ASP A 442 4.906 -12.722 -3.965 1.00 15.00 C ATOM 152 C ASP A 442 5.610 -12.533 -2.618 1.00 15.00 C ATOM 153 O ASP A 442 6.836 -12.599 -2.517 1.00 15.00 O ATOM 154 CB ASP A 442 5.254 -11.584 -4.931 1.00 15.00 C ATOM 155 CG ASP A 442 6.743 -11.389 -5.139 1.00 15.00 C ATOM 156 OD1 ASP A 442 7.324 -12.071 -6.002 1.00 15.00 O1- ATOM 157 OD2 ASP A 442 7.328 -10.510 -4.472 1.00 15.00 O ATOM 0 H ASP A 442 2.981 -11.908 -4.041 1.00 15.00 H new ATOM 0 HA ASP A 442 5.249 -13.664 -4.393 1.00 15.00 H new ATOM 0 HB2 ASP A 442 4.785 -11.783 -5.895 1.00 15.00 H new ATOM 0 HB3 ASP A 442 4.825 -10.656 -4.553 1.00 15.00 H new ATOM 162 N GLY A 443 4.814 -12.333 -1.575 1.00 15.00 N ATOM 163 CA GLY A 443 5.359 -12.075 -0.259 1.00 15.00 C ATOM 164 C GLY A 443 5.565 -10.597 -0.020 1.00 15.00 C ATOM 165 O GLY A 443 6.532 -10.187 0.626 1.00 15.00 O ATOM 0 H GLY A 443 3.795 -12.345 -1.619 1.00 15.00 H new ATOM 0 HA2 GLY A 443 4.686 -12.476 0.499 1.00 15.00 H new ATOM 0 HA3 GLY A 443 6.309 -12.597 -0.150 1.00 15.00 H new ATOM 169 N LYS A 444 4.654 -9.791 -0.547 1.00 15.00 N ATOM 170 CA LYS A 444 4.730 -8.352 -0.380 1.00 15.00 C ATOM 171 C LYS A 444 3.345 -7.728 -0.260 1.00 15.00 C ATOM 172 O LYS A 444 2.545 -7.758 -1.199 1.00 15.00 O ATOM 173 CB LYS A 444 5.511 -7.692 -1.527 1.00 15.00 C ATOM 174 CG LYS A 444 5.130 -8.156 -2.924 1.00 15.00 C ATOM 175 CD LYS A 444 5.480 -7.093 -3.956 1.00 15.00 C ATOM 176 CE LYS A 444 5.397 -7.619 -5.380 1.00 15.00 C ATOM 177 NZ LYS A 444 6.636 -8.337 -5.782 1.00 15.00 N1+ ATOM 0 H LYS A 444 3.855 -10.112 -1.093 1.00 15.00 H new ATOM 0 HA LYS A 444 5.268 -8.170 0.550 1.00 15.00 H new ATOM 0 HB2 LYS A 444 5.367 -6.613 -1.469 1.00 15.00 H new ATOM 0 HB3 LYS A 444 6.574 -7.881 -1.377 1.00 15.00 H new ATOM 0 HG2 LYS A 444 5.651 -9.084 -3.159 1.00 15.00 H new ATOM 0 HG3 LYS A 444 4.062 -8.371 -2.963 1.00 15.00 H new ATOM 0 HD2 LYS A 444 4.804 -6.245 -3.845 1.00 15.00 H new ATOM 0 HD3 LYS A 444 6.488 -6.724 -3.766 1.00 15.00 H new ATOM 0 HE2 LYS A 444 4.543 -8.291 -5.469 1.00 15.00 H new ATOM 0 HE3 LYS A 444 5.221 -6.788 -6.064 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 6.443 -8.917 -6.623 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 7.382 -7.646 -6.001 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 6.950 -8.950 -5.003 1.00 15.00 H new ATOM 191 N THR A 445 3.064 -7.194 0.917 1.00 15.00 N ATOM 192 CA THR A 445 1.873 -6.389 1.136 1.00 15.00 C ATOM 193 C THR A 445 2.266 -4.916 1.087 1.00 15.00 C ATOM 194 O THR A 445 3.331 -4.545 1.586 1.00 15.00 O ATOM 195 CB THR A 445 1.222 -6.701 2.503 1.00 15.00 C ATOM 196 OG1 THR A 445 1.130 -8.120 2.688 1.00 15.00 O ATOM 197 CG2 THR A 445 -0.169 -6.090 2.601 1.00 15.00 C ATOM 0 H THR A 445 3.651 -7.305 1.744 1.00 15.00 H new ATOM 0 HA THR A 445 1.146 -6.622 0.358 1.00 15.00 H new ATOM 0 HB THR A 445 1.849 -6.266 3.281 1.00 15.00 H new ATOM 0 HG1 THR A 445 0.718 -8.311 3.557 1.00 15.00 H new ATOM 0 HG21 THR A 445 -0.602 -6.326 3.573 1.00 15.00 H new ATOM 0 HG22 THR A 445 -0.100 -5.008 2.487 1.00 15.00 H new ATOM 0 HG23 THR A 445 -0.802 -6.498 1.813 1.00 15.00 H new ATOM 205 N TYR A 446 1.429 -4.077 0.492 1.00 15.00 N ATOM 206 CA TYR A 446 1.779 -2.675 0.334 1.00 15.00 C ATOM 207 C TYR A 446 0.538 -1.810 0.359 1.00 15.00 C ATOM 208 O TYR A 446 -0.516 -2.211 -0.140 1.00 15.00 O ATOM 209 CB TYR A 446 2.578 -2.453 -0.959 1.00 15.00 C ATOM 210 CG TYR A 446 2.088 -3.238 -2.163 1.00 15.00 C ATOM 211 CD1 TYR A 446 1.105 -2.734 -3.002 1.00 15.00 C ATOM 212 CD2 TYR A 446 2.635 -4.479 -2.471 1.00 15.00 C ATOM 213 CE1 TYR A 446 0.680 -3.441 -4.108 1.00 15.00 C ATOM 214 CE2 TYR A 446 2.211 -5.194 -3.574 1.00 15.00 C ATOM 215 CZ TYR A 446 1.234 -4.670 -4.388 1.00 15.00 C ATOM 216 OH TYR A 446 0.811 -5.379 -5.488 1.00 15.00 O ATOM 0 H TYR A 446 0.517 -4.338 0.117 1.00 15.00 H new ATOM 0 HA TYR A 446 2.412 -2.385 1.173 1.00 15.00 H new ATOM 0 HB2 TYR A 446 2.555 -1.391 -1.204 1.00 15.00 H new ATOM 0 HB3 TYR A 446 3.620 -2.715 -0.773 1.00 15.00 H new ATOM 0 HD1 TYR A 446 0.665 -1.772 -2.786 1.00 15.00 H new ATOM 0 HD2 TYR A 446 3.405 -4.891 -1.836 1.00 15.00 H new ATOM 0 HE1 TYR A 446 -0.085 -3.032 -4.752 1.00 15.00 H new ATOM 0 HE2 TYR A 446 2.644 -6.158 -3.796 1.00 15.00 H new ATOM 0 HH TYR A 446 0.870 -6.339 -5.301 1.00 15.00 H new ATOM 226 N TYR A 447 0.672 -0.619 0.925 1.00 15.00 N ATOM 227 CA TYR A 447 -0.460 0.273 1.073 1.00 15.00 C ATOM 228 C TYR A 447 -0.589 1.172 -0.145 1.00 15.00 C ATOM 229 O TYR A 447 0.097 2.181 -0.263 1.00 15.00 O ATOM 230 CB TYR A 447 -0.332 1.124 2.341 1.00 15.00 C ATOM 231 CG TYR A 447 -0.062 0.317 3.592 1.00 15.00 C ATOM 232 CD1 TYR A 447 -0.897 -0.729 3.964 1.00 15.00 C ATOM 233 CD2 TYR A 447 1.029 0.606 4.403 1.00 15.00 C ATOM 234 CE1 TYR A 447 -0.653 -1.465 5.108 1.00 15.00 C ATOM 235 CE2 TYR A 447 1.281 -0.125 5.546 1.00 15.00 C ATOM 236 CZ TYR A 447 0.437 -1.158 5.896 1.00 15.00 C ATOM 237 OH TYR A 447 0.684 -1.881 7.043 1.00 15.00 O ATOM 0 H TYR A 447 1.552 -0.252 1.287 1.00 15.00 H new ATOM 0 HA TYR A 447 -1.358 -0.339 1.161 1.00 15.00 H new ATOM 0 HB2 TYR A 447 0.474 1.845 2.204 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -1.250 1.695 2.479 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -1.751 -0.971 3.349 1.00 15.00 H new ATOM 0 HD2 TYR A 447 1.691 1.416 4.134 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -1.312 -2.275 5.383 1.00 15.00 H new ATOM 0 HE2 TYR A 447 2.135 0.111 6.164 1.00 15.00 H new ATOM 0 HH TYR A 447 1.619 -2.175 7.050 1.00 15.00 H new ATOM 247 N TYR A 448 -1.441 0.771 -1.069 1.00 15.00 N ATOM 248 CA TYR A 448 -1.692 1.562 -2.261 1.00 15.00 C ATOM 249 C TYR A 448 -2.835 2.525 -1.993 1.00 15.00 C ATOM 250 O TYR A 448 -3.941 2.110 -1.639 1.00 15.00 O ATOM 251 CB TYR A 448 -2.041 0.658 -3.449 1.00 15.00 C ATOM 252 CG TYR A 448 -1.996 1.352 -4.802 1.00 15.00 C ATOM 253 CD1 TYR A 448 -2.792 2.463 -5.080 1.00 15.00 C ATOM 254 CD2 TYR A 448 -1.159 0.888 -5.807 1.00 15.00 C ATOM 255 CE1 TYR A 448 -2.749 3.086 -6.313 1.00 15.00 C ATOM 256 CE2 TYR A 448 -1.111 1.506 -7.043 1.00 15.00 C ATOM 257 CZ TYR A 448 -1.907 2.604 -7.291 1.00 15.00 C ATOM 258 OH TYR A 448 -1.861 3.220 -8.519 1.00 15.00 O ATOM 0 H TYR A 448 -1.972 -0.098 -1.018 1.00 15.00 H new ATOM 0 HA TYR A 448 -0.790 2.121 -2.509 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -1.350 -0.185 -3.464 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -3.040 0.249 -3.297 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -3.455 2.844 -4.317 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -0.533 0.028 -5.620 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -3.372 3.946 -6.509 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -0.452 1.130 -7.812 1.00 15.00 H new ATOM 0 HH TYR A 448 -1.216 2.757 -9.093 1.00 15.00 H new ATOM 268 N ASN A 449 -2.559 3.803 -2.152 1.00 15.00 N ATOM 269 CA ASN A 449 -3.565 4.833 -1.985 1.00 15.00 C ATOM 270 C ASN A 449 -3.581 5.745 -3.198 1.00 15.00 C ATOM 271 O ASN A 449 -2.531 6.143 -3.696 1.00 15.00 O ATOM 272 CB ASN A 449 -3.282 5.620 -0.714 1.00 15.00 C ATOM 273 CG ASN A 449 -4.105 6.885 -0.598 1.00 15.00 C ATOM 274 OD1 ASN A 449 -3.656 7.957 -0.979 1.00 15.00 O ATOM 275 ND2 ASN A 449 -5.317 6.768 -0.081 1.00 15.00 N ATOM 0 H ASN A 449 -1.635 4.157 -2.400 1.00 15.00 H new ATOM 0 HA ASN A 449 -4.549 4.372 -1.896 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -3.480 4.985 0.150 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -2.224 5.879 -0.683 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -5.914 7.590 0.011 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -5.655 5.856 0.225 1.00 15.00 H new ATOM 282 N ASN A 450 -4.777 6.078 -3.662 1.00 15.00 N ATOM 283 CA ASN A 450 -4.947 6.878 -4.872 1.00 15.00 C ATOM 284 C ASN A 450 -4.784 8.369 -4.592 1.00 15.00 C ATOM 285 O ASN A 450 -4.550 9.153 -5.510 1.00 15.00 O ATOM 286 CB ASN A 450 -6.321 6.623 -5.499 1.00 15.00 C ATOM 287 CG ASN A 450 -7.465 7.026 -4.585 1.00 15.00 C ATOM 288 OD1 ASN A 450 -7.378 6.907 -3.363 1.00 15.00 O ATOM 289 ND2 ASN A 450 -8.544 7.512 -5.173 1.00 15.00 N ATOM 0 H ASN A 450 -5.653 5.805 -3.216 1.00 15.00 H new ATOM 0 HA ASN A 450 -4.167 6.574 -5.570 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -6.397 7.176 -6.435 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -6.413 5.565 -5.745 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -9.343 7.804 -4.611 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -8.578 7.595 -6.189 1.00 15.00 H new ATOM 296 N ARG A 451 -4.926 8.758 -3.328 1.00 15.00 N ATOM 297 CA ARG A 451 -4.767 10.156 -2.938 1.00 15.00 C ATOM 298 C ARG A 451 -3.313 10.578 -3.127 1.00 15.00 C ATOM 299 O ARG A 451 -3.014 11.736 -3.421 1.00 15.00 O ATOM 300 CB ARG A 451 -5.248 10.371 -1.488 1.00 15.00 C ATOM 301 CG ARG A 451 -5.257 11.821 -1.013 1.00 15.00 C ATOM 302 CD ARG A 451 -3.893 12.258 -0.503 1.00 15.00 C ATOM 303 NE ARG A 451 -3.869 13.666 -0.113 1.00 15.00 N ATOM 304 CZ ARG A 451 -3.004 14.551 -0.601 1.00 15.00 C ATOM 305 NH1 ARG A 451 -2.143 14.183 -1.544 1.00 15.00 N1+ ATOM 306 NH2 ARG A 451 -3.020 15.805 -0.166 1.00 15.00 N ATOM 0 H ARG A 451 -5.150 8.127 -2.558 1.00 15.00 H new ATOM 0 HA ARG A 451 -5.386 10.786 -3.577 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -6.257 9.969 -1.394 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -4.610 9.791 -0.821 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -5.563 12.470 -1.833 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -5.996 11.939 -0.221 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -3.613 11.642 0.352 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -3.146 12.086 -1.278 1.00 15.00 H new ATOM 0 HE ARG A 451 -4.553 13.988 0.571 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -2.147 13.224 -1.892 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -1.479 14.859 -1.920 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -3.696 16.090 0.543 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -2.357 16.483 -0.540 1.00 15.00 H new ATOM 320 N THR A 452 -2.414 9.629 -2.950 1.00 15.00 N ATOM 321 CA THR A 452 -1.005 9.857 -3.203 1.00 15.00 C ATOM 322 C THR A 452 -0.585 9.207 -4.520 1.00 15.00 C ATOM 323 O THR A 452 0.379 9.637 -5.159 1.00 15.00 O ATOM 324 CB THR A 452 -0.152 9.297 -2.055 1.00 15.00 C ATOM 325 OG1 THR A 452 -0.546 7.950 -1.772 1.00 15.00 O ATOM 326 CG2 THR A 452 -0.300 10.144 -0.800 1.00 15.00 C ATOM 0 H THR A 452 -2.637 8.687 -2.630 1.00 15.00 H new ATOM 0 HA THR A 452 -0.844 10.933 -3.271 1.00 15.00 H new ATOM 0 HB THR A 452 0.893 9.319 -2.365 1.00 15.00 H new ATOM 0 HG1 THR A 452 0.252 7.396 -1.645 1.00 15.00 H new ATOM 0 HG21 THR A 452 0.315 9.725 -0.003 1.00 15.00 H new ATOM 0 HG22 THR A 452 0.023 11.164 -1.009 1.00 15.00 H new ATOM 0 HG23 THR A 452 -1.344 10.151 -0.487 1.00 15.00 H new ATOM 334 N ALA A 453 -1.338 8.175 -4.911 1.00 15.00 N ATOM 335 CA ALA A 453 -1.086 7.409 -6.132 1.00 15.00 C ATOM 336 C ALA A 453 0.248 6.677 -6.040 1.00 15.00 C ATOM 337 O ALA A 453 0.949 6.495 -7.037 1.00 15.00 O ATOM 338 CB ALA A 453 -1.143 8.305 -7.363 1.00 15.00 C ATOM 0 H ALA A 453 -2.146 7.846 -4.383 1.00 15.00 H new ATOM 0 HA ALA A 453 -1.873 6.662 -6.235 1.00 15.00 H new ATOM 0 HB1 ALA A 453 -0.952 7.709 -8.256 1.00 15.00 H new ATOM 0 HB2 ALA A 453 -2.130 8.761 -7.435 1.00 15.00 H new ATOM 0 HB3 ALA A 453 -0.387 9.086 -7.280 1.00 15.00 H new ATOM 344 N GLU A 454 0.572 6.226 -4.838 1.00 15.00 N ATOM 345 CA GLU A 454 1.830 5.539 -4.587 1.00 15.00 C ATOM 346 C GLU A 454 1.654 4.476 -3.511 1.00 15.00 C ATOM 347 O GLU A 454 0.784 4.594 -2.645 1.00 15.00 O ATOM 348 CB GLU A 454 2.939 6.541 -4.216 1.00 15.00 C ATOM 349 CG GLU A 454 2.592 7.516 -3.093 1.00 15.00 C ATOM 350 CD GLU A 454 2.696 6.907 -1.707 1.00 15.00 C ATOM 351 OE1 GLU A 454 3.683 6.191 -1.444 1.00 15.00 O1- ATOM 352 OE2 GLU A 454 1.795 7.147 -0.878 1.00 15.00 O ATOM 0 H GLU A 454 -0.023 6.324 -4.016 1.00 15.00 H new ATOM 0 HA GLU A 454 2.138 5.037 -5.504 1.00 15.00 H new ATOM 0 HB2 GLU A 454 3.829 5.982 -3.927 1.00 15.00 H new ATOM 0 HB3 GLU A 454 3.199 7.115 -5.105 1.00 15.00 H new ATOM 0 HG2 GLU A 454 3.257 8.378 -3.153 1.00 15.00 H new ATOM 0 HG3 GLU A 454 1.577 7.885 -3.244 1.00 15.00 H new ATOM 359 N SER A 455 2.448 3.420 -3.596 1.00 15.00 N ATOM 360 CA SER A 455 2.403 2.355 -2.612 1.00 15.00 C ATOM 361 C SER A 455 3.368 2.644 -1.470 1.00 15.00 C ATOM 362 O SER A 455 4.577 2.756 -1.677 1.00 15.00 O ATOM 363 CB SER A 455 2.748 1.018 -3.266 1.00 15.00 C ATOM 364 OG SER A 455 1.982 0.820 -4.441 1.00 15.00 O ATOM 0 H SER A 455 3.132 3.279 -4.339 1.00 15.00 H new ATOM 0 HA SER A 455 1.392 2.300 -2.208 1.00 15.00 H new ATOM 0 HB2 SER A 455 3.810 0.991 -3.510 1.00 15.00 H new ATOM 0 HB3 SER A 455 2.561 0.206 -2.564 1.00 15.00 H new ATOM 0 HG SER A 455 1.033 0.962 -4.241 1.00 15.00 H new ATOM 370 N THR A 456 2.829 2.755 -0.273 1.00 15.00 N ATOM 371 CA THR A 456 3.623 3.012 0.906 1.00 15.00 C ATOM 372 C THR A 456 4.072 1.694 1.531 1.00 15.00 C ATOM 373 O THR A 456 3.245 0.822 1.823 1.00 15.00 O ATOM 374 CB THR A 456 2.813 3.821 1.938 1.00 15.00 C ATOM 375 OG1 THR A 456 2.165 4.926 1.294 1.00 15.00 O ATOM 376 CG2 THR A 456 3.710 4.340 3.051 1.00 15.00 C ATOM 0 H THR A 456 1.829 2.669 -0.093 1.00 15.00 H new ATOM 0 HA THR A 456 4.498 3.591 0.611 1.00 15.00 H new ATOM 0 HB THR A 456 2.065 3.159 2.374 1.00 15.00 H new ATOM 0 HG1 THR A 456 1.651 5.435 1.956 1.00 15.00 H new ATOM 0 HG21 THR A 456 3.113 4.907 3.765 1.00 15.00 H new ATOM 0 HG22 THR A 456 4.182 3.499 3.560 1.00 15.00 H new ATOM 0 HG23 THR A 456 4.479 4.986 2.627 1.00 15.00 H new ATOM 384 N TRP A 457 5.378 1.540 1.704 1.00 15.00 N ATOM 385 CA TRP A 457 5.933 0.335 2.304 1.00 15.00 C ATOM 386 C TRP A 457 6.318 0.608 3.749 1.00 15.00 C ATOM 387 O TRP A 457 6.606 -0.307 4.520 1.00 15.00 O ATOM 388 CB TRP A 457 7.156 -0.137 1.514 1.00 15.00 C ATOM 389 CG TRP A 457 6.859 -0.416 0.072 1.00 15.00 C ATOM 390 CD1 TRP A 457 6.843 0.485 -0.952 1.00 15.00 C ATOM 391 CD2 TRP A 457 6.537 -1.683 -0.505 1.00 15.00 C ATOM 392 NE1 TRP A 457 6.522 -0.143 -2.128 1.00 15.00 N ATOM 393 CE2 TRP A 457 6.332 -1.476 -1.881 1.00 15.00 C ATOM 394 CE3 TRP A 457 6.405 -2.974 0.010 1.00 15.00 C ATOM 395 CZ2 TRP A 457 5.999 -2.512 -2.748 1.00 15.00 C ATOM 396 CZ3 TRP A 457 6.074 -4.002 -0.850 1.00 15.00 C ATOM 397 CH2 TRP A 457 5.873 -3.766 -2.216 1.00 15.00 C ATOM 0 H TRP A 457 6.074 2.236 1.437 1.00 15.00 H new ATOM 0 HA TRP A 457 5.178 -0.451 2.279 1.00 15.00 H new ATOM 0 HB2 TRP A 457 7.936 0.622 1.577 1.00 15.00 H new ATOM 0 HB3 TRP A 457 7.553 -1.040 1.977 1.00 15.00 H new ATOM 0 HD1 TRP A 457 7.053 1.540 -0.851 1.00 15.00 H new ATOM 0 HE1 TRP A 457 6.438 0.309 -3.038 1.00 15.00 H new ATOM 0 HE3 TRP A 457 6.559 -3.165 1.062 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 5.846 -2.333 -3.802 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 5.968 -5.005 -0.463 1.00 15.00 H new ATOM 0 HH2 TRP A 457 5.613 -4.591 -2.863 1.00 15.00 H new ATOM 408 N GLU A 458 6.350 1.885 4.088 1.00 15.00 N ATOM 409 CA GLU A 458 6.663 2.328 5.432 1.00 15.00 C ATOM 410 C GLU A 458 5.391 2.393 6.270 1.00 15.00 C ATOM 411 O GLU A 458 4.309 2.649 5.743 1.00 15.00 O ATOM 412 CB GLU A 458 7.330 3.709 5.391 1.00 15.00 C ATOM 413 CG GLU A 458 8.528 3.802 4.454 1.00 15.00 C ATOM 414 CD GLU A 458 8.140 4.144 3.025 1.00 15.00 C ATOM 415 OE1 GLU A 458 7.816 3.225 2.245 1.00 15.00 O ATOM 416 OE2 GLU A 458 8.170 5.340 2.673 1.00 15.00 O1- ATOM 0 H GLU A 458 6.159 2.645 3.435 1.00 15.00 H new ATOM 0 HA GLU A 458 7.352 1.615 5.885 1.00 15.00 H new ATOM 0 HB2 GLU A 458 6.589 4.448 5.088 1.00 15.00 H new ATOM 0 HB3 GLU A 458 7.651 3.974 6.398 1.00 15.00 H new ATOM 0 HG2 GLU A 458 9.217 4.559 4.828 1.00 15.00 H new ATOM 0 HG3 GLU A 458 9.063 2.852 4.462 1.00 15.00 H new ATOM 423 N LYS A 459 5.524 2.174 7.569 1.00 15.00 N ATOM 424 CA LYS A 459 4.379 2.227 8.468 1.00 15.00 C ATOM 425 C LYS A 459 3.956 3.671 8.733 1.00 15.00 C ATOM 426 O LYS A 459 4.740 4.473 9.249 1.00 15.00 O ATOM 427 CB LYS A 459 4.701 1.527 9.790 1.00 15.00 C ATOM 428 CG LYS A 459 4.873 0.020 9.662 1.00 15.00 C ATOM 429 CD LYS A 459 3.600 -0.652 9.165 1.00 15.00 C ATOM 430 CE LYS A 459 2.419 -0.360 10.079 1.00 15.00 C ATOM 431 NZ LYS A 459 1.173 -1.021 9.611 1.00 15.00 N1+ ATOM 0 H LYS A 459 6.411 1.958 8.025 1.00 15.00 H new ATOM 0 HA LYS A 459 3.551 1.708 7.985 1.00 15.00 H new ATOM 0 HB2 LYS A 459 5.615 1.954 10.203 1.00 15.00 H new ATOM 0 HB3 LYS A 459 3.903 1.733 10.503 1.00 15.00 H new ATOM 0 HG2 LYS A 459 5.691 -0.196 8.974 1.00 15.00 H new ATOM 0 HG3 LYS A 459 5.151 -0.398 10.629 1.00 15.00 H new ATOM 0 HD2 LYS A 459 3.375 -0.305 8.156 1.00 15.00 H new ATOM 0 HD3 LYS A 459 3.756 -1.729 9.104 1.00 15.00 H new ATOM 0 HE2 LYS A 459 2.651 -0.698 11.089 1.00 15.00 H new ATOM 0 HE3 LYS A 459 2.260 0.717 10.132 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 0.365 -0.382 9.756 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 1.259 -1.247 8.599 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 1.022 -1.898 10.150 1.00 15.00 H new ATOM 445 N PRO A 460 2.713 4.020 8.363 1.00 15.00 N ATOM 446 CA PRO A 460 2.159 5.355 8.597 1.00 15.00 C ATOM 447 C PRO A 460 1.895 5.614 10.078 1.00 15.00 C ATOM 448 O PRO A 460 1.080 4.880 10.682 1.00 15.00 O ATOM 449 CB PRO A 460 0.852 5.351 7.798 1.00 15.00 C ATOM 450 CG PRO A 460 0.469 3.916 7.685 1.00 15.00 C ATOM 451 CD PRO A 460 1.754 3.135 7.674 1.00 15.00 C ATOM 0 HA PRO A 460 2.846 6.144 8.291 1.00 15.00 H new ATOM 0 HB2 PRO A 460 0.078 5.927 8.306 1.00 15.00 H new ATOM 0 HB3 PRO A 460 0.990 5.801 6.815 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -0.162 3.615 8.522 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -0.103 3.737 6.774 1.00 15.00 H new ATOM 0 HD2 PRO A 460 1.647 2.182 8.192 1.00 15.00 H new ATOM 0 HD3 PRO A 460 2.077 2.911 6.657 1.00 15.00 H new