USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 216 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 569 CYS SG : rot -146:sc= -1.34 USER MOD Set 1.2: A 574 CYS SG : rot 80:sc= -0.652 USER MOD Set 1.3: A 587 HIS : no HD1:sc= -4.69 X(o=-11,f=-11) USER MOD Set 1.4: A 591 HIS : no HD1:sc= -4.09 K(o=-11,f=-21!) USER MOD Single : A 568 MET CE :methyl -179:sc= 0 (180deg=-3.26e-05) USER MOD Single : A 570 THR OG1 : rot 28:sc= 0.448 USER MOD Single : A 572 SER OG : rot 180:sc= 0 USER MOD Single : A 573 TYR OH : rot 180:sc= 0 USER MOD Single : A 576 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 579 THR OG1 : rot 180:sc= 0 USER MOD Single : A 581 SER OG : rot 62:sc= 0.269 USER MOD Single : A 585 GLN :FLIP amide:sc= -1.76 F(o=-3.3!,f=-1.8) USER MOD Single : A 588 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 590 THR OG1 : rot -62:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 566 -5.730 5.411 -8.919 1.00 0.00 N ATOM 28 CA PRO A 566 -5.774 5.787 -7.501 1.00 0.00 C ATOM 29 C PRO A 566 -6.027 4.593 -6.587 1.00 0.00 C ATOM 30 O PRO A 566 -7.154 4.109 -6.477 1.00 0.00 O ATOM 31 CB PRO A 566 -6.943 6.775 -7.425 1.00 0.00 C ATOM 32 CG PRO A 566 -7.785 6.468 -8.615 1.00 0.00 C ATOM 33 CD PRO A 566 -6.834 6.013 -9.685 1.00 0.00 C ATOM 0 HA PRO A 566 -4.824 6.204 -7.166 1.00 0.00 H new ATOM 0 HB2 PRO A 566 -7.506 6.650 -6.500 1.00 0.00 H new ATOM 0 HB3 PRO A 566 -6.590 7.806 -7.446 1.00 0.00 H new ATOM 0 HG2 PRO A 566 -8.516 5.693 -8.387 1.00 0.00 H new ATOM 0 HG3 PRO A 566 -8.343 7.348 -8.936 1.00 0.00 H new ATOM 0 HD2 PRO A 566 -7.299 5.291 -10.357 1.00 0.00 H new ATOM 0 HD3 PRO A 566 -6.491 6.845 -10.300 1.00 0.00 H new ATOM 41 N PHE A 567 -4.971 4.127 -5.928 1.00 0.00 N ATOM 42 CA PHE A 567 -5.073 2.994 -5.015 1.00 0.00 C ATOM 43 C PHE A 567 -4.574 3.381 -3.628 1.00 0.00 C ATOM 44 O PHE A 567 -3.386 3.264 -3.329 1.00 0.00 O ATOM 45 CB PHE A 567 -4.273 1.802 -5.546 1.00 0.00 C ATOM 46 CG PHE A 567 -5.002 1.008 -6.591 1.00 0.00 C ATOM 47 CD1 PHE A 567 -5.437 1.613 -7.757 1.00 0.00 C ATOM 48 CD2 PHE A 567 -5.253 -0.341 -6.405 1.00 0.00 C ATOM 49 CE1 PHE A 567 -6.110 0.887 -8.722 1.00 0.00 C ATOM 50 CE2 PHE A 567 -5.925 -1.074 -7.365 1.00 0.00 C ATOM 51 CZ PHE A 567 -6.354 -0.459 -8.525 1.00 0.00 C ATOM 0 H PHE A 567 -4.032 4.518 -6.010 1.00 0.00 H new ATOM 0 HA PHE A 567 -6.122 2.707 -4.943 1.00 0.00 H new ATOM 0 HB2 PHE A 567 -3.334 2.163 -5.965 1.00 0.00 H new ATOM 0 HB3 PHE A 567 -4.019 1.145 -4.714 1.00 0.00 H new ATOM 0 HD1 PHE A 567 -5.249 2.665 -7.915 1.00 0.00 H new ATOM 0 HD2 PHE A 567 -4.920 -0.826 -5.499 1.00 0.00 H new ATOM 0 HE1 PHE A 567 -6.444 1.371 -9.628 1.00 0.00 H new ATOM 0 HE2 PHE A 567 -6.114 -2.126 -7.208 1.00 0.00 H new ATOM 0 HZ PHE A 567 -6.879 -1.029 -9.277 1.00 0.00 H new ATOM 61 N MET A 568 -5.487 3.853 -2.790 1.00 0.00 N ATOM 62 CA MET A 568 -5.141 4.271 -1.437 1.00 0.00 C ATOM 63 C MET A 568 -5.073 3.083 -0.487 1.00 0.00 C ATOM 64 O MET A 568 -6.049 2.349 -0.326 1.00 0.00 O ATOM 65 CB MET A 568 -6.165 5.283 -0.920 1.00 0.00 C ATOM 66 CG MET A 568 -5.542 6.569 -0.405 1.00 0.00 C ATOM 67 SD MET A 568 -6.487 7.309 0.941 1.00 0.00 S ATOM 68 CE MET A 568 -5.339 8.560 1.511 1.00 0.00 C ATOM 0 H MET A 568 -6.475 3.956 -3.023 1.00 0.00 H new ATOM 0 HA MET A 568 -4.155 4.735 -1.476 1.00 0.00 H new ATOM 0 HB2 MET A 568 -6.863 5.523 -1.722 1.00 0.00 H new ATOM 0 HB3 MET A 568 -6.745 4.824 -0.119 1.00 0.00 H new ATOM 0 HG2 MET A 568 -4.528 6.365 -0.062 1.00 0.00 H new ATOM 0 HG3 MET A 568 -5.464 7.284 -1.224 1.00 0.00 H new ATOM 0 HE1 MET A 568 -5.773 9.094 2.356 1.00 0.00 H new ATOM 0 HE2 MET A 568 -4.408 8.085 1.821 1.00 0.00 H new ATOM 0 HE3 MET A 568 -5.136 9.263 0.703 1.00 0.00 H new ATOM 78 N CYS A 569 -3.925 2.908 0.158 1.00 0.00 N ATOM 79 CA CYS A 569 -3.753 1.821 1.107 1.00 0.00 C ATOM 80 C CYS A 569 -4.693 2.025 2.292 1.00 0.00 C ATOM 81 O CYS A 569 -5.066 3.155 2.607 1.00 0.00 O ATOM 82 CB CYS A 569 -2.291 1.736 1.567 1.00 0.00 C ATOM 83 SG CYS A 569 -1.820 2.967 2.806 1.00 0.00 S ATOM 0 H CYS A 569 -3.105 3.503 0.040 1.00 0.00 H new ATOM 0 HA CYS A 569 -4.002 0.877 0.623 1.00 0.00 H new ATOM 0 HB2 CYS A 569 -2.109 0.741 1.974 1.00 0.00 H new ATOM 0 HB3 CYS A 569 -1.643 1.848 0.698 1.00 0.00 H new ATOM 0 HG CYS A 569 -0.580 3.312 2.625 1.00 0.00 H new ATOM 88 N THR A 570 -5.093 0.935 2.930 1.00 0.00 N ATOM 89 CA THR A 570 -6.011 1.015 4.060 1.00 0.00 C ATOM 90 C THR A 570 -5.327 1.568 5.309 1.00 0.00 C ATOM 91 O THR A 570 -5.995 2.028 6.235 1.00 0.00 O ATOM 92 CB THR A 570 -6.614 -0.358 4.344 1.00 0.00 C ATOM 93 OG1 THR A 570 -5.598 -1.338 4.468 1.00 0.00 O ATOM 94 CG2 THR A 570 -7.567 -0.814 3.260 1.00 0.00 C ATOM 0 H THR A 570 -4.799 -0.011 2.687 1.00 0.00 H new ATOM 0 HA THR A 570 -6.809 1.708 3.793 1.00 0.00 H new ATOM 0 HB THR A 570 -7.167 -0.251 5.277 1.00 0.00 H new ATOM 0 HG1 THR A 570 -4.771 -0.915 4.781 1.00 0.00 H new ATOM 0 HG21 THR A 570 -7.965 -1.796 3.515 1.00 0.00 H new ATOM 0 HG22 THR A 570 -8.387 -0.101 3.173 1.00 0.00 H new ATOM 0 HG23 THR A 570 -7.036 -0.873 2.310 1.00 0.00 H new ATOM 102 N TRP A 571 -3.999 1.531 5.333 1.00 0.00 N ATOM 103 CA TRP A 571 -3.249 2.042 6.474 1.00 0.00 C ATOM 104 C TRP A 571 -3.469 3.544 6.634 1.00 0.00 C ATOM 105 O TRP A 571 -2.833 4.351 5.956 1.00 0.00 O ATOM 106 CB TRP A 571 -1.757 1.746 6.308 1.00 0.00 C ATOM 107 CG TRP A 571 -1.360 0.412 6.857 1.00 0.00 C ATOM 108 CD1 TRP A 571 -0.598 0.173 7.964 1.00 0.00 C ATOM 109 CD2 TRP A 571 -1.708 -0.870 6.324 1.00 0.00 C ATOM 110 NE1 TRP A 571 -0.452 -1.180 8.153 1.00 0.00 N ATOM 111 CE2 TRP A 571 -1.124 -1.841 7.158 1.00 0.00 C ATOM 112 CE3 TRP A 571 -2.458 -1.291 5.222 1.00 0.00 C ATOM 113 CZ2 TRP A 571 -1.268 -3.206 6.924 1.00 0.00 C ATOM 114 CZ3 TRP A 571 -2.599 -2.644 4.991 1.00 0.00 C ATOM 115 CH2 TRP A 571 -2.008 -3.587 5.838 1.00 0.00 C ATOM 0 H TRP A 571 -3.423 1.155 4.580 1.00 0.00 H new ATOM 0 HA TRP A 571 -3.610 1.540 7.371 1.00 0.00 H new ATOM 0 HB2 TRP A 571 -1.500 1.788 5.250 1.00 0.00 H new ATOM 0 HB3 TRP A 571 -1.180 2.524 6.808 1.00 0.00 H new ATOM 0 HD1 TRP A 571 -0.172 0.936 8.599 1.00 0.00 H new ATOM 0 HE1 TRP A 571 0.071 -1.620 8.910 1.00 0.00 H new ATOM 0 HE3 TRP A 571 -2.919 -0.570 4.563 1.00 0.00 H new ATOM 0 HZ2 TRP A 571 -0.812 -3.937 7.576 1.00 0.00 H new ATOM 0 HZ3 TRP A 571 -3.175 -2.980 4.142 1.00 0.00 H new ATOM 0 HH2 TRP A 571 -2.139 -4.639 5.630 1.00 0.00 H new ATOM 126 N SER A 572 -4.380 3.911 7.532 1.00 0.00 N ATOM 127 CA SER A 572 -4.693 5.315 7.782 1.00 0.00 C ATOM 128 C SER A 572 -3.434 6.112 8.113 1.00 0.00 C ATOM 129 O SER A 572 -3.214 7.196 7.571 1.00 0.00 O ATOM 130 CB SER A 572 -5.702 5.438 8.925 1.00 0.00 C ATOM 131 OG SER A 572 -6.562 6.547 8.729 1.00 0.00 O ATOM 0 H SER A 572 -4.915 3.254 8.100 1.00 0.00 H new ATOM 0 HA SER A 572 -5.129 5.727 6.872 1.00 0.00 H new ATOM 0 HB2 SER A 572 -6.292 4.524 8.993 1.00 0.00 H new ATOM 0 HB3 SER A 572 -5.173 5.547 9.871 1.00 0.00 H new ATOM 0 HG SER A 572 -7.199 6.603 9.472 1.00 0.00 H new ATOM 137 N TYR A 573 -2.611 5.569 9.004 1.00 0.00 N ATOM 138 CA TYR A 573 -1.374 6.230 9.405 1.00 0.00 C ATOM 139 C TYR A 573 -0.497 6.538 8.193 1.00 0.00 C ATOM 140 O TYR A 573 0.351 7.429 8.240 1.00 0.00 O ATOM 141 CB TYR A 573 -0.604 5.355 10.397 1.00 0.00 C ATOM 142 CG TYR A 573 -1.173 5.384 11.798 1.00 0.00 C ATOM 143 CD1 TYR A 573 -2.350 4.711 12.103 1.00 0.00 C ATOM 144 CD2 TYR A 573 -0.535 6.084 12.814 1.00 0.00 C ATOM 145 CE1 TYR A 573 -2.875 4.736 13.382 1.00 0.00 C ATOM 146 CE2 TYR A 573 -1.053 6.113 14.095 1.00 0.00 C ATOM 147 CZ TYR A 573 -2.222 5.438 14.373 1.00 0.00 C ATOM 148 OH TYR A 573 -2.741 5.465 15.647 1.00 0.00 O ATOM 0 H TYR A 573 -2.778 4.673 9.462 1.00 0.00 H new ATOM 0 HA TYR A 573 -1.636 7.172 9.886 1.00 0.00 H new ATOM 0 HB2 TYR A 573 -0.602 4.327 10.036 1.00 0.00 H new ATOM 0 HB3 TYR A 573 0.435 5.684 10.429 1.00 0.00 H new ATOM 0 HD1 TYR A 573 -2.863 4.160 11.329 1.00 0.00 H new ATOM 0 HD2 TYR A 573 0.381 6.614 12.599 1.00 0.00 H new ATOM 0 HE1 TYR A 573 -3.791 4.209 13.603 1.00 0.00 H new ATOM 0 HE2 TYR A 573 -0.544 6.662 14.874 1.00 0.00 H new ATOM 0 HH TYR A 573 -2.160 6.002 16.226 1.00 0.00 H new ATOM 158 N CYS A 574 -0.708 5.795 7.111 1.00 0.00 N ATOM 159 CA CYS A 574 0.062 5.988 5.888 1.00 0.00 C ATOM 160 C CYS A 574 -0.461 7.181 5.094 1.00 0.00 C ATOM 161 O CYS A 574 0.306 8.054 4.689 1.00 0.00 O ATOM 162 CB CYS A 574 -0.002 4.726 5.028 1.00 0.00 C ATOM 163 SG CYS A 574 1.099 4.747 3.593 1.00 0.00 S ATOM 0 H CYS A 574 -1.406 5.053 7.057 1.00 0.00 H new ATOM 0 HA CYS A 574 1.097 6.188 6.165 1.00 0.00 H new ATOM 0 HB2 CYS A 574 0.245 3.865 5.648 1.00 0.00 H new ATOM 0 HB3 CYS A 574 -1.027 4.587 4.683 1.00 0.00 H new ATOM 0 HG CYS A 574 2.308 4.450 3.969 1.00 0.00 H new ATOM 168 N GLY A 575 -1.773 7.209 4.871 1.00 0.00 N ATOM 169 CA GLY A 575 -2.376 8.298 4.122 1.00 0.00 C ATOM 170 C GLY A 575 -1.700 8.527 2.784 1.00 0.00 C ATOM 171 O GLY A 575 -1.700 9.642 2.262 1.00 0.00 O ATOM 0 H GLY A 575 -2.428 6.498 5.195 1.00 0.00 H new ATOM 0 HA2 GLY A 575 -3.432 8.082 3.960 1.00 0.00 H new ATOM 0 HA3 GLY A 575 -2.325 9.213 4.712 1.00 0.00 H new ATOM 175 N LYS A 576 -1.116 7.468 2.231 1.00 0.00 N ATOM 176 CA LYS A 576 -0.427 7.551 0.956 1.00 0.00 C ATOM 177 C LYS A 576 -1.276 6.965 -0.169 1.00 0.00 C ATOM 178 O LYS A 576 -2.200 6.189 0.075 1.00 0.00 O ATOM 179 CB LYS A 576 0.916 6.823 1.033 1.00 0.00 C ATOM 180 CG LYS A 576 1.812 7.066 -0.171 1.00 0.00 C ATOM 181 CD LYS A 576 3.127 6.314 -0.045 1.00 0.00 C ATOM 182 CE LYS A 576 4.240 7.217 0.465 1.00 0.00 C ATOM 183 NZ LYS A 576 4.516 6.996 1.912 1.00 0.00 N ATOM 0 H LYS A 576 -1.109 6.539 2.652 1.00 0.00 H new ATOM 0 HA LYS A 576 -0.252 8.604 0.736 1.00 0.00 H new ATOM 0 HB2 LYS A 576 1.440 7.140 1.935 1.00 0.00 H new ATOM 0 HB3 LYS A 576 0.734 5.753 1.130 1.00 0.00 H new ATOM 0 HG2 LYS A 576 1.297 6.752 -1.079 1.00 0.00 H new ATOM 0 HG3 LYS A 576 2.010 8.133 -0.270 1.00 0.00 H new ATOM 0 HD2 LYS A 576 3.001 5.471 0.634 1.00 0.00 H new ATOM 0 HD3 LYS A 576 3.406 5.903 -1.015 1.00 0.00 H new ATOM 0 HE2 LYS A 576 5.148 7.034 -0.110 1.00 0.00 H new ATOM 0 HE3 LYS A 576 3.965 8.259 0.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 576 5.280 7.630 2.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 576 3.657 7.195 2.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 576 4.804 6.008 2.064 1.00 0.00 H new ATOM 197 N ARG A 577 -0.951 7.341 -1.402 1.00 0.00 N ATOM 198 CA ARG A 577 -1.677 6.854 -2.570 1.00 0.00 C ATOM 199 C ARG A 577 -0.773 5.985 -3.438 1.00 0.00 C ATOM 200 O ARG A 577 0.449 6.013 -3.294 1.00 0.00 O ATOM 201 CB ARG A 577 -2.216 8.030 -3.385 1.00 0.00 C ATOM 202 CG ARG A 577 -3.173 8.919 -2.605 1.00 0.00 C ATOM 203 CD ARG A 577 -2.712 10.369 -2.597 1.00 0.00 C ATOM 204 NE ARG A 577 -1.468 10.544 -1.851 1.00 0.00 N ATOM 205 CZ ARG A 577 -0.858 11.716 -1.690 1.00 0.00 C ATOM 206 NH1 ARG A 577 -1.374 12.819 -2.219 1.00 0.00 N ATOM 207 NH2 ARG A 577 0.271 11.787 -0.998 1.00 0.00 N ATOM 0 H ARG A 577 -0.188 7.983 -1.618 1.00 0.00 H new ATOM 0 HA ARG A 577 -2.516 6.248 -2.227 1.00 0.00 H new ATOM 0 HB2 ARG A 577 -1.379 8.632 -3.737 1.00 0.00 H new ATOM 0 HB3 ARG A 577 -2.727 7.646 -4.268 1.00 0.00 H new ATOM 0 HG2 ARG A 577 -4.169 8.856 -3.044 1.00 0.00 H new ATOM 0 HG3 ARG A 577 -3.253 8.557 -1.580 1.00 0.00 H new ATOM 0 HD2 ARG A 577 -2.571 10.710 -3.623 1.00 0.00 H new ATOM 0 HD3 ARG A 577 -3.489 10.994 -2.157 1.00 0.00 H new ATOM 0 HE ARG A 577 -1.042 9.719 -1.429 1.00 0.00 H new ATOM 0 HH11 ARG A 577 -2.242 12.771 -2.752 1.00 0.00 H new ATOM 0 HH12 ARG A 577 -0.902 13.714 -2.092 1.00 0.00 H new ATOM 0 HH21 ARG A 577 0.672 10.943 -0.589 1.00 0.00 H new ATOM 0 HH22 ARG A 577 0.738 12.685 -0.875 1.00 0.00 H new ATOM 221 N PHE A 578 -1.375 5.209 -4.335 1.00 0.00 N ATOM 222 CA PHE A 578 -0.607 4.335 -5.212 1.00 0.00 C ATOM 223 C PHE A 578 -1.201 4.294 -6.614 1.00 0.00 C ATOM 224 O PHE A 578 -2.348 4.687 -6.828 1.00 0.00 O ATOM 225 CB PHE A 578 -0.553 2.923 -4.632 1.00 0.00 C ATOM 226 CG PHE A 578 0.303 2.812 -3.404 1.00 0.00 C ATOM 227 CD1 PHE A 578 -0.219 3.085 -2.150 1.00 0.00 C ATOM 228 CD2 PHE A 578 1.631 2.435 -3.505 1.00 0.00 C ATOM 229 CE1 PHE A 578 0.569 2.984 -1.019 1.00 0.00 C ATOM 230 CE2 PHE A 578 2.424 2.331 -2.379 1.00 0.00 C ATOM 231 CZ PHE A 578 1.893 2.606 -1.135 1.00 0.00 C ATOM 0 H PHE A 578 -2.385 5.168 -4.472 1.00 0.00 H new ATOM 0 HA PHE A 578 0.403 4.738 -5.282 1.00 0.00 H new ATOM 0 HB2 PHE A 578 -1.565 2.599 -4.390 1.00 0.00 H new ATOM 0 HB3 PHE A 578 -0.173 2.241 -5.393 1.00 0.00 H new ATOM 0 HD1 PHE A 578 -1.254 3.380 -2.055 1.00 0.00 H new ATOM 0 HD2 PHE A 578 2.052 2.220 -4.476 1.00 0.00 H new ATOM 0 HE1 PHE A 578 0.151 3.200 -0.047 1.00 0.00 H new ATOM 0 HE2 PHE A 578 3.458 2.035 -2.472 1.00 0.00 H new ATOM 0 HZ PHE A 578 2.512 2.526 -0.253 1.00 0.00 H new ATOM 241 N THR A 579 -0.409 3.811 -7.564 1.00 0.00 N ATOM 242 CA THR A 579 -0.847 3.709 -8.950 1.00 0.00 C ATOM 243 C THR A 579 -1.134 2.258 -9.332 1.00 0.00 C ATOM 244 O THR A 579 -1.710 1.990 -10.386 1.00 0.00 O ATOM 245 CB THR A 579 0.216 4.290 -9.884 1.00 0.00 C ATOM 246 OG1 THR A 579 0.709 5.518 -9.379 1.00 0.00 O ATOM 247 CG2 THR A 579 -0.294 4.542 -11.287 1.00 0.00 C ATOM 0 H THR A 579 0.543 3.483 -7.399 1.00 0.00 H new ATOM 0 HA THR A 579 -1.770 4.280 -9.053 1.00 0.00 H new ATOM 0 HB THR A 579 1.003 3.537 -9.931 1.00 0.00 H new ATOM 0 HG1 THR A 579 1.389 5.873 -9.989 1.00 0.00 H new ATOM 0 HG21 THR A 579 0.509 4.954 -11.898 1.00 0.00 H new ATOM 0 HG22 THR A 579 -0.637 3.604 -11.723 1.00 0.00 H new ATOM 0 HG23 THR A 579 -1.122 5.250 -11.251 1.00 0.00 H new ATOM 255 N ARG A 580 -0.731 1.321 -8.474 1.00 0.00 N ATOM 256 CA ARG A 580 -0.951 -0.094 -8.737 1.00 0.00 C ATOM 257 C ARG A 580 -1.405 -0.818 -7.475 1.00 0.00 C ATOM 258 O ARG A 580 -0.981 -0.486 -6.369 1.00 0.00 O ATOM 259 CB ARG A 580 0.329 -0.737 -9.272 1.00 0.00 C ATOM 260 CG ARG A 580 0.682 -0.306 -10.686 1.00 0.00 C ATOM 261 CD ARG A 580 -0.085 -1.111 -11.722 1.00 0.00 C ATOM 262 NE ARG A 580 0.027 -0.530 -13.058 1.00 0.00 N ATOM 263 CZ ARG A 580 1.086 -0.687 -13.848 1.00 0.00 C ATOM 264 NH1 ARG A 580 2.125 -1.406 -13.442 1.00 0.00 N ATOM 265 NH2 ARG A 580 1.107 -0.124 -15.049 1.00 0.00 N ATOM 0 H ARG A 580 -0.253 1.519 -7.595 1.00 0.00 H new ATOM 0 HA ARG A 580 -1.737 -0.181 -9.487 1.00 0.00 H new ATOM 0 HB2 ARG A 580 1.156 -0.487 -8.608 1.00 0.00 H new ATOM 0 HB3 ARG A 580 0.218 -1.821 -9.249 1.00 0.00 H new ATOM 0 HG2 ARG A 580 0.460 0.754 -10.810 1.00 0.00 H new ATOM 0 HG3 ARG A 580 1.753 -0.429 -10.848 1.00 0.00 H new ATOM 0 HD2 ARG A 580 0.292 -2.134 -11.738 1.00 0.00 H new ATOM 0 HD3 ARG A 580 -1.136 -1.163 -11.436 1.00 0.00 H new ATOM 0 HE ARG A 580 -0.752 0.029 -13.405 1.00 0.00 H new ATOM 0 HH11 ARG A 580 2.114 -1.842 -12.520 1.00 0.00 H new ATOM 0 HH12 ARG A 580 2.934 -1.523 -14.052 1.00 0.00 H new ATOM 0 HH21 ARG A 580 0.311 0.429 -15.367 1.00 0.00 H new ATOM 0 HH22 ARG A 580 1.919 -0.244 -15.655 1.00 0.00 H new ATOM 279 N SER A 581 -2.270 -1.811 -7.650 1.00 0.00 N ATOM 280 CA SER A 581 -2.781 -2.584 -6.527 1.00 0.00 C ATOM 281 C SER A 581 -1.677 -3.437 -5.911 1.00 0.00 C ATOM 282 O SER A 581 -1.555 -3.523 -4.689 1.00 0.00 O ATOM 283 CB SER A 581 -3.938 -3.476 -6.980 1.00 0.00 C ATOM 284 OG SER A 581 -4.883 -3.656 -5.939 1.00 0.00 O ATOM 0 H SER A 581 -2.631 -2.099 -8.559 1.00 0.00 H new ATOM 0 HA SER A 581 -3.144 -1.887 -5.771 1.00 0.00 H new ATOM 0 HB2 SER A 581 -4.427 -3.030 -7.846 1.00 0.00 H new ATOM 0 HB3 SER A 581 -3.552 -4.445 -7.296 1.00 0.00 H new ATOM 0 HG SER A 581 -5.263 -2.788 -5.689 1.00 0.00 H new ATOM 290 N ASP A 582 -0.876 -4.065 -6.767 1.00 0.00 N ATOM 291 CA ASP A 582 0.220 -4.917 -6.316 1.00 0.00 C ATOM 292 C ASP A 582 1.120 -4.180 -5.331 1.00 0.00 C ATOM 293 O ASP A 582 1.647 -4.776 -4.391 1.00 0.00 O ATOM 294 CB ASP A 582 1.043 -5.399 -7.512 1.00 0.00 C ATOM 295 CG ASP A 582 1.385 -6.873 -7.423 1.00 0.00 C ATOM 296 OD1 ASP A 582 2.140 -7.252 -6.503 1.00 0.00 O ATOM 297 OD2 ASP A 582 0.898 -7.648 -8.273 1.00 0.00 O ATOM 0 H ASP A 582 -0.966 -3.999 -7.781 1.00 0.00 H new ATOM 0 HA ASP A 582 -0.212 -5.778 -5.807 1.00 0.00 H new ATOM 0 HB2 ASP A 582 0.487 -5.213 -8.431 1.00 0.00 H new ATOM 0 HB3 ASP A 582 1.964 -4.818 -7.574 1.00 0.00 H new ATOM 302 N GLU A 583 1.288 -2.880 -5.547 1.00 0.00 N ATOM 303 CA GLU A 583 2.120 -2.066 -4.670 1.00 0.00 C ATOM 304 C GLU A 583 1.656 -2.175 -3.236 1.00 0.00 C ATOM 305 O GLU A 583 2.428 -2.514 -2.349 1.00 0.00 O ATOM 306 CB GLU A 583 2.080 -0.603 -5.101 1.00 0.00 C ATOM 307 CG GLU A 583 3.385 0.141 -4.857 1.00 0.00 C ATOM 308 CD GLU A 583 4.589 -0.581 -5.431 1.00 0.00 C ATOM 309 OE1 GLU A 583 4.708 -0.643 -6.673 1.00 0.00 O ATOM 310 OE2 GLU A 583 5.414 -1.082 -4.638 1.00 0.00 O ATOM 0 H GLU A 583 0.860 -2.369 -6.319 1.00 0.00 H new ATOM 0 HA GLU A 583 3.142 -2.437 -4.743 1.00 0.00 H new ATOM 0 HB2 GLU A 583 1.836 -0.552 -6.162 1.00 0.00 H new ATOM 0 HB3 GLU A 583 1.277 -0.097 -4.565 1.00 0.00 H new ATOM 0 HG2 GLU A 583 3.319 1.135 -5.298 1.00 0.00 H new ATOM 0 HG3 GLU A 583 3.526 0.277 -3.785 1.00 0.00 H new ATOM 317 N LEU A 584 0.389 -1.881 -3.018 1.00 0.00 N ATOM 318 CA LEU A 584 -0.179 -1.936 -1.684 1.00 0.00 C ATOM 319 C LEU A 584 0.040 -3.297 -1.045 1.00 0.00 C ATOM 320 O LEU A 584 0.335 -3.386 0.142 1.00 0.00 O ATOM 321 CB LEU A 584 -1.672 -1.612 -1.724 1.00 0.00 C ATOM 322 CG LEU A 584 -2.011 -0.145 -1.993 1.00 0.00 C ATOM 323 CD1 LEU A 584 -1.729 0.212 -3.443 1.00 0.00 C ATOM 324 CD2 LEU A 584 -3.466 0.134 -1.649 1.00 0.00 C ATOM 0 H LEU A 584 -0.267 -1.601 -3.747 1.00 0.00 H new ATOM 0 HA LEU A 584 0.332 -1.189 -1.077 1.00 0.00 H new ATOM 0 HB2 LEU A 584 -2.140 -2.224 -2.495 1.00 0.00 H new ATOM 0 HB3 LEU A 584 -2.117 -1.903 -0.772 1.00 0.00 H new ATOM 0 HG LEU A 584 -1.379 0.477 -1.358 1.00 0.00 H new ATOM 0 HD11 LEU A 584 -1.977 1.260 -3.615 1.00 0.00 H new ATOM 0 HD12 LEU A 584 -0.673 0.048 -3.659 1.00 0.00 H new ATOM 0 HD13 LEU A 584 -2.335 -0.416 -4.097 1.00 0.00 H new ATOM 0 HD21 LEU A 584 -3.692 1.182 -1.846 1.00 0.00 H new ATOM 0 HD22 LEU A 584 -4.112 -0.497 -2.260 1.00 0.00 H new ATOM 0 HD23 LEU A 584 -3.639 -0.083 -0.595 1.00 0.00 H new ATOM 336 N GLN A 585 -0.090 -4.356 -1.831 1.00 0.00 N ATOM 337 CA GLN A 585 0.110 -5.699 -1.312 1.00 0.00 C ATOM 338 C GLN A 585 1.504 -5.827 -0.717 1.00 0.00 C ATOM 339 O GLN A 585 1.669 -6.184 0.449 1.00 0.00 O ATOM 340 CB GLN A 585 -0.088 -6.736 -2.420 1.00 0.00 C ATOM 341 CG GLN A 585 -1.493 -7.315 -2.466 1.00 0.00 C ATOM 342 CD GLN A 585 -2.148 -7.155 -3.824 1.00 0.00 C ATOM 343 OE1 GLN A 585 -2.011 -5.972 -4.412 1.00 0.00 O flip ATOM 344 NE2 GLN A 585 -2.770 -8.084 -4.340 1.00 0.00 N flip ATOM 0 H GLN A 585 -0.331 -4.312 -2.821 1.00 0.00 H new ATOM 0 HA GLN A 585 -0.626 -5.883 -0.530 1.00 0.00 H new ATOM 0 HB2 GLN A 585 0.138 -6.276 -3.382 1.00 0.00 H new ATOM 0 HB3 GLN A 585 0.626 -7.547 -2.279 1.00 0.00 H new ATOM 0 HG2 GLN A 585 -1.454 -8.373 -2.209 1.00 0.00 H new ATOM 0 HG3 GLN A 585 -2.108 -6.826 -1.711 1.00 0.00 H new ATOM 0 HE21 GLN A 585 -2.851 -8.977 -3.853 1.00 0.00 H new ATOM 0 HE22 GLN A 585 -3.205 -7.961 -5.254 1.00 0.00 H new ATOM 353 N ARG A 586 2.503 -5.531 -1.536 1.00 0.00 N ATOM 354 CA ARG A 586 3.891 -5.607 -1.111 1.00 0.00 C ATOM 355 C ARG A 586 4.267 -4.475 -0.155 1.00 0.00 C ATOM 356 O ARG A 586 4.962 -4.702 0.835 1.00 0.00 O ATOM 357 CB ARG A 586 4.819 -5.581 -2.316 1.00 0.00 C ATOM 358 CG ARG A 586 4.313 -6.392 -3.499 1.00 0.00 C ATOM 359 CD ARG A 586 5.454 -6.842 -4.398 1.00 0.00 C ATOM 360 NE ARG A 586 5.416 -6.184 -5.702 1.00 0.00 N ATOM 361 CZ ARG A 586 6.443 -6.156 -6.548 1.00 0.00 C ATOM 362 NH1 ARG A 586 7.590 -6.746 -6.231 1.00 0.00 N ATOM 363 NH2 ARG A 586 6.324 -5.536 -7.714 1.00 0.00 N ATOM 0 H ARG A 586 2.376 -5.235 -2.504 1.00 0.00 H new ATOM 0 HA ARG A 586 4.006 -6.550 -0.576 1.00 0.00 H new ATOM 0 HB2 ARG A 586 4.961 -4.547 -2.631 1.00 0.00 H new ATOM 0 HB3 ARG A 586 5.796 -5.961 -2.018 1.00 0.00 H new ATOM 0 HG2 ARG A 586 3.769 -7.264 -3.137 1.00 0.00 H new ATOM 0 HG3 ARG A 586 3.608 -5.794 -4.076 1.00 0.00 H new ATOM 0 HD2 ARG A 586 6.405 -6.627 -3.911 1.00 0.00 H new ATOM 0 HD3 ARG A 586 5.403 -7.922 -4.535 1.00 0.00 H new ATOM 0 HE ARG A 586 4.552 -5.719 -5.980 1.00 0.00 H new ATOM 0 HH11 ARG A 586 7.687 -7.224 -5.335 1.00 0.00 H new ATOM 0 HH12 ARG A 586 8.374 -6.721 -6.883 1.00 0.00 H new ATOM 0 HH21 ARG A 586 5.446 -5.081 -7.962 1.00 0.00 H new ATOM 0 HH22 ARG A 586 7.111 -5.514 -8.363 1.00 0.00 H new ATOM 377 N HIS A 587 3.820 -3.253 -0.451 1.00 0.00 N ATOM 378 CA HIS A 587 4.140 -2.116 0.402 1.00 0.00 C ATOM 379 C HIS A 587 3.511 -2.315 1.772 1.00 0.00 C ATOM 380 O HIS A 587 4.185 -2.202 2.796 1.00 0.00 O ATOM 381 CB HIS A 587 3.685 -0.799 -0.247 1.00 0.00 C ATOM 382 CG HIS A 587 2.941 0.118 0.671 1.00 0.00 C ATOM 383 ND1 HIS A 587 3.522 1.152 1.368 1.00 0.00 N ATOM 384 CD2 HIS A 587 1.628 0.133 0.996 1.00 0.00 C ATOM 385 CE1 HIS A 587 2.563 1.754 2.083 1.00 0.00 C ATOM 386 NE2 HIS A 587 1.391 1.174 1.893 1.00 0.00 N ATOM 0 H HIS A 587 3.244 -3.031 -1.263 1.00 0.00 H new ATOM 0 HA HIS A 587 5.221 -2.053 0.526 1.00 0.00 H new ATOM 0 HB2 HIS A 587 4.561 -0.276 -0.632 1.00 0.00 H new ATOM 0 HB3 HIS A 587 3.050 -1.030 -1.103 1.00 0.00 H new ATOM 0 HD2 HIS A 587 0.882 -0.552 0.621 1.00 0.00 H new ATOM 0 HE1 HIS A 587 2.726 2.603 2.730 1.00 0.00 H new ATOM 0 HE2 HIS A 587 0.499 1.434 2.314 1.00 0.00 H new ATOM 394 N LYS A 588 2.225 -2.651 1.788 1.00 0.00 N ATOM 395 CA LYS A 588 1.539 -2.905 3.043 1.00 0.00 C ATOM 396 C LYS A 588 2.195 -4.097 3.732 1.00 0.00 C ATOM 397 O LYS A 588 2.218 -4.199 4.958 1.00 0.00 O ATOM 398 CB LYS A 588 0.047 -3.172 2.810 1.00 0.00 C ATOM 399 CG LYS A 588 -0.286 -4.604 2.405 1.00 0.00 C ATOM 400 CD LYS A 588 -0.899 -5.387 3.555 1.00 0.00 C ATOM 401 CE LYS A 588 -0.896 -6.881 3.275 1.00 0.00 C ATOM 402 NZ LYS A 588 -2.125 -7.547 3.789 1.00 0.00 N ATOM 0 H LYS A 588 1.645 -2.752 0.955 1.00 0.00 H new ATOM 0 HA LYS A 588 1.619 -2.024 3.680 1.00 0.00 H new ATOM 0 HB2 LYS A 588 -0.499 -2.930 3.722 1.00 0.00 H new ATOM 0 HB3 LYS A 588 -0.313 -2.496 2.034 1.00 0.00 H new ATOM 0 HG2 LYS A 588 -0.978 -4.592 1.563 1.00 0.00 H new ATOM 0 HG3 LYS A 588 0.620 -5.106 2.065 1.00 0.00 H new ATOM 0 HD2 LYS A 588 -0.343 -5.186 4.471 1.00 0.00 H new ATOM 0 HD3 LYS A 588 -1.922 -5.049 3.723 1.00 0.00 H new ATOM 0 HE2 LYS A 588 -0.815 -7.048 2.201 1.00 0.00 H new ATOM 0 HE3 LYS A 588 -0.018 -7.334 3.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 588 -2.083 -8.564 3.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 588 -2.190 -7.410 4.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 588 -2.962 -7.133 3.331 1.00 0.00 H new ATOM 416 N ARG A 589 2.735 -4.993 2.905 1.00 0.00 N ATOM 417 CA ARG A 589 3.413 -6.192 3.381 1.00 0.00 C ATOM 418 C ARG A 589 4.431 -5.855 4.467 1.00 0.00 C ATOM 419 O ARG A 589 4.702 -6.666 5.352 1.00 0.00 O ATOM 420 CB ARG A 589 4.108 -6.901 2.217 1.00 0.00 C ATOM 421 CG ARG A 589 3.861 -8.400 2.184 1.00 0.00 C ATOM 422 CD ARG A 589 2.405 -8.717 1.887 1.00 0.00 C ATOM 423 NE ARG A 589 1.973 -9.962 2.518 1.00 0.00 N ATOM 424 CZ ARG A 589 2.205 -11.171 2.011 1.00 0.00 C ATOM 425 NH1 ARG A 589 2.868 -11.304 0.869 1.00 0.00 N ATOM 426 NH2 ARG A 589 1.773 -12.250 2.648 1.00 0.00 N ATOM 0 H ARG A 589 2.713 -4.905 1.889 1.00 0.00 H new ATOM 0 HA ARG A 589 2.663 -6.855 3.811 1.00 0.00 H new ATOM 0 HB2 ARG A 589 3.765 -6.464 1.279 1.00 0.00 H new ATOM 0 HB3 ARG A 589 5.181 -6.719 2.280 1.00 0.00 H new ATOM 0 HG2 ARG A 589 4.496 -8.858 1.426 1.00 0.00 H new ATOM 0 HG3 ARG A 589 4.142 -8.837 3.142 1.00 0.00 H new ATOM 0 HD2 ARG A 589 1.777 -7.897 2.237 1.00 0.00 H new ATOM 0 HD3 ARG A 589 2.263 -8.789 0.809 1.00 0.00 H new ATOM 0 HE ARG A 589 1.463 -9.901 3.399 1.00 0.00 H new ATOM 0 HH11 ARG A 589 3.203 -10.477 0.375 1.00 0.00 H new ATOM 0 HH12 ARG A 589 3.043 -12.233 0.486 1.00 0.00 H new ATOM 0 HH21 ARG A 589 1.263 -12.154 3.526 1.00 0.00 H new ATOM 0 HH22 ARG A 589 1.950 -13.177 2.260 1.00 0.00 H new ATOM 440 N THR A 590 4.991 -4.651 4.390 1.00 0.00 N ATOM 441 CA THR A 590 5.979 -4.204 5.365 1.00 0.00 C ATOM 442 C THR A 590 5.566 -2.873 5.984 1.00 0.00 C ATOM 443 O THR A 590 6.407 -2.019 6.263 1.00 0.00 O ATOM 444 CB THR A 590 7.354 -4.068 4.707 1.00 0.00 C ATOM 445 OG1 THR A 590 8.302 -3.557 5.627 1.00 0.00 O ATOM 446 CG2 THR A 590 7.352 -3.158 3.498 1.00 0.00 C ATOM 0 H THR A 590 4.777 -3.968 3.663 1.00 0.00 H new ATOM 0 HA THR A 590 6.036 -4.952 6.156 1.00 0.00 H new ATOM 0 HB THR A 590 7.620 -5.074 4.384 1.00 0.00 H new ATOM 0 HG1 THR A 590 8.031 -2.659 5.911 1.00 0.00 H new ATOM 0 HG21 THR A 590 8.357 -3.106 3.080 1.00 0.00 H new ATOM 0 HG22 THR A 590 6.667 -3.552 2.747 1.00 0.00 H new ATOM 0 HG23 THR A 590 7.030 -2.160 3.795 1.00 0.00 H new ATOM 454 N HIS A 591 4.265 -2.704 6.194 1.00 0.00 N ATOM 455 CA HIS A 591 3.739 -1.477 6.778 1.00 0.00 C ATOM 456 C HIS A 591 3.797 -1.531 8.302 1.00 0.00 C ATOM 457 O HIS A 591 4.118 -0.538 8.956 1.00 0.00 O ATOM 458 CB HIS A 591 2.299 -1.245 6.316 1.00 0.00 C ATOM 459 CG HIS A 591 2.043 0.148 5.833 1.00 0.00 C ATOM 460 ND1 HIS A 591 2.672 1.263 6.338 1.00 0.00 N ATOM 461 CD2 HIS A 591 1.203 0.596 4.866 1.00 0.00 C ATOM 462 CE1 HIS A 591 2.206 2.332 5.678 1.00 0.00 C ATOM 463 NE2 HIS A 591 1.313 1.981 4.773 1.00 0.00 N ATOM 0 H HIS A 591 3.556 -3.402 5.968 1.00 0.00 H new ATOM 0 HA HIS A 591 4.359 -0.647 6.440 1.00 0.00 H new ATOM 0 HB2 HIS A 591 2.065 -1.947 5.516 1.00 0.00 H new ATOM 0 HB3 HIS A 591 1.621 -1.465 7.141 1.00 0.00 H new ATOM 0 HD2 HIS A 591 0.553 -0.023 4.265 1.00 0.00 H new ATOM 0 HE1 HIS A 591 2.521 3.348 5.863 1.00 0.00 H new ATOM 0 HE2 HIS A 591 0.807 2.597 4.136 1.00 0.00 H new