USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 175 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 599 CYS SG : rot -172:sc= -0.481 USER MOD Set 1.2: A 602 CYS SG : rot -43:sc= -1.4! USER MOD Set 1.3: A 615 HIS : no HD1:sc= -0.433 K(o=-4.8,f=-9.6!) USER MOD Set 1.4: A 619 HIS : no HE2:sc= -2.45 K(o=-4.8,f=-8.4) USER MOD Single : A 604 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 607 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 609 SER OG : rot 180:sc= 0 USER MOD Single : A 611 HIS : no HD1:sc= -0.0548 X(o=-0.055,f=-0.22) USER MOD Single : A 613 SER OG : rot 180:sc= 0 USER MOD Single : A 614 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 617 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 618 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N CYS A 599 3.745 2.507 -1.928 1.00 0.00 N ATOM 78 CA CYS A 599 3.459 2.764 -0.522 1.00 0.00 C ATOM 79 C CYS A 599 4.289 3.937 0.000 1.00 0.00 C ATOM 80 O CYS A 599 5.494 4.007 -0.240 1.00 0.00 O ATOM 81 CB CYS A 599 3.745 1.516 0.312 1.00 0.00 C ATOM 82 SG CYS A 599 3.410 1.722 2.075 1.00 0.00 S ATOM 0 HA CYS A 599 2.403 3.021 -0.434 1.00 0.00 H new ATOM 0 HB2 CYS A 599 3.143 0.691 -0.068 1.00 0.00 H new ATOM 0 HB3 CYS A 599 4.790 1.235 0.181 1.00 0.00 H new ATOM 0 HG CYS A 599 3.837 0.679 2.723 1.00 0.00 H new ATOM 87 N PRO A 600 3.655 4.876 0.726 1.00 0.00 N ATOM 88 CA PRO A 600 4.341 6.041 1.279 1.00 0.00 C ATOM 89 C PRO A 600 5.029 5.734 2.607 1.00 0.00 C ATOM 90 O PRO A 600 5.989 6.403 2.989 1.00 0.00 O ATOM 91 CB PRO A 600 3.201 7.032 1.485 1.00 0.00 C ATOM 92 CG PRO A 600 2.019 6.180 1.803 1.00 0.00 C ATOM 93 CD PRO A 600 2.217 4.877 1.065 1.00 0.00 C ATOM 0 HA PRO A 600 5.137 6.403 0.629 1.00 0.00 H new ATOM 0 HB2 PRO A 600 3.420 7.726 2.297 1.00 0.00 H new ATOM 0 HB3 PRO A 600 3.029 7.631 0.591 1.00 0.00 H new ATOM 0 HG2 PRO A 600 1.942 6.010 2.877 1.00 0.00 H new ATOM 0 HG3 PRO A 600 1.095 6.666 1.490 1.00 0.00 H new ATOM 0 HD2 PRO A 600 1.952 4.022 1.687 1.00 0.00 H new ATOM 0 HD3 PRO A 600 1.596 4.826 0.171 1.00 0.00 H new ATOM 101 N GLU A 601 4.529 4.720 3.307 1.00 0.00 N ATOM 102 CA GLU A 601 5.091 4.326 4.594 1.00 0.00 C ATOM 103 C GLU A 601 6.375 3.520 4.414 1.00 0.00 C ATOM 104 O GLU A 601 7.238 3.509 5.291 1.00 0.00 O ATOM 105 CB GLU A 601 4.072 3.508 5.389 1.00 0.00 C ATOM 106 CG GLU A 601 2.789 4.265 5.693 1.00 0.00 C ATOM 107 CD GLU A 601 2.738 4.775 7.120 1.00 0.00 C ATOM 108 OE1 GLU A 601 3.314 4.112 8.009 1.00 0.00 O ATOM 109 OE2 GLU A 601 2.121 5.836 7.350 1.00 0.00 O ATOM 0 H GLU A 601 3.735 4.156 3.004 1.00 0.00 H new ATOM 0 HA GLU A 601 5.332 5.235 5.145 1.00 0.00 H new ATOM 0 HB2 GLU A 601 3.827 2.605 4.830 1.00 0.00 H new ATOM 0 HB3 GLU A 601 4.527 3.189 6.327 1.00 0.00 H new ATOM 0 HG2 GLU A 601 2.697 5.107 5.007 1.00 0.00 H new ATOM 0 HG3 GLU A 601 1.935 3.612 5.514 1.00 0.00 H new ATOM 116 N CYS A 602 6.497 2.846 3.274 1.00 0.00 N ATOM 117 CA CYS A 602 7.677 2.041 2.987 1.00 0.00 C ATOM 118 C CYS A 602 8.169 2.290 1.564 1.00 0.00 C ATOM 119 O CYS A 602 7.527 3.003 0.792 1.00 0.00 O ATOM 120 CB CYS A 602 7.370 0.554 3.193 1.00 0.00 C ATOM 121 SG CYS A 602 6.193 -0.136 2.008 1.00 0.00 S ATOM 0 H CYS A 602 5.793 2.842 2.536 1.00 0.00 H new ATOM 0 HA CYS A 602 8.468 2.334 3.678 1.00 0.00 H new ATOM 0 HB2 CYS A 602 8.301 -0.009 3.131 1.00 0.00 H new ATOM 0 HB3 CYS A 602 6.978 0.412 4.200 1.00 0.00 H new ATOM 0 HG CYS A 602 5.215 0.702 1.829 1.00 0.00 H new ATOM 126 N PRO A 603 9.323 1.710 1.199 1.00 0.00 N ATOM 127 CA PRO A 603 9.907 1.871 -0.123 1.00 0.00 C ATOM 128 C PRO A 603 9.458 0.790 -1.102 1.00 0.00 C ATOM 129 O PRO A 603 10.115 0.545 -2.114 1.00 0.00 O ATOM 130 CB PRO A 603 11.403 1.755 0.164 1.00 0.00 C ATOM 131 CG PRO A 603 11.512 0.873 1.373 1.00 0.00 C ATOM 132 CD PRO A 603 10.159 0.854 2.051 1.00 0.00 C ATOM 0 HA PRO A 603 9.611 2.806 -0.599 1.00 0.00 H new ATOM 0 HB2 PRO A 603 11.933 1.324 -0.685 1.00 0.00 H new ATOM 0 HB3 PRO A 603 11.844 2.734 0.351 1.00 0.00 H new ATOM 0 HG2 PRO A 603 11.810 -0.135 1.085 1.00 0.00 H new ATOM 0 HG3 PRO A 603 12.276 1.249 2.054 1.00 0.00 H new ATOM 0 HD2 PRO A 603 9.759 -0.158 2.115 1.00 0.00 H new ATOM 0 HD3 PRO A 603 10.217 1.239 3.069 1.00 0.00 H new ATOM 140 N LYS A 604 8.336 0.146 -0.796 1.00 0.00 N ATOM 141 CA LYS A 604 7.801 -0.904 -1.645 1.00 0.00 C ATOM 142 C LYS A 604 6.841 -0.332 -2.683 1.00 0.00 C ATOM 143 O LYS A 604 6.184 0.681 -2.443 1.00 0.00 O ATOM 144 CB LYS A 604 7.087 -1.960 -0.798 1.00 0.00 C ATOM 145 CG LYS A 604 7.966 -2.567 0.283 1.00 0.00 C ATOM 146 CD LYS A 604 7.327 -3.805 0.891 1.00 0.00 C ATOM 147 CE LYS A 604 8.310 -4.569 1.762 1.00 0.00 C ATOM 148 NZ LYS A 604 8.026 -6.030 1.772 1.00 0.00 N ATOM 0 H LYS A 604 7.780 0.337 0.038 1.00 0.00 H new ATOM 0 HA LYS A 604 8.635 -1.371 -2.169 1.00 0.00 H new ATOM 0 HB2 LYS A 604 6.211 -1.509 -0.332 1.00 0.00 H new ATOM 0 HB3 LYS A 604 6.727 -2.755 -1.451 1.00 0.00 H new ATOM 0 HG2 LYS A 604 8.936 -2.827 -0.139 1.00 0.00 H new ATOM 0 HG3 LYS A 604 8.146 -1.828 1.064 1.00 0.00 H new ATOM 0 HD2 LYS A 604 6.462 -3.514 1.487 1.00 0.00 H new ATOM 0 HD3 LYS A 604 6.962 -4.455 0.096 1.00 0.00 H new ATOM 0 HE2 LYS A 604 9.324 -4.399 1.400 1.00 0.00 H new ATOM 0 HE3 LYS A 604 8.267 -4.184 2.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 604 8.719 -6.514 2.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 604 7.068 -6.195 2.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 604 8.092 -6.403 0.804 1.00 0.00 H new ATOM 162 N ARG A 605 6.765 -0.987 -3.837 1.00 0.00 N ATOM 163 CA ARG A 605 5.884 -0.542 -4.911 1.00 0.00 C ATOM 164 C ARG A 605 4.994 -1.683 -5.392 1.00 0.00 C ATOM 165 O ARG A 605 5.348 -2.855 -5.268 1.00 0.00 O ATOM 166 CB ARG A 605 6.706 0.007 -6.079 1.00 0.00 C ATOM 167 CG ARG A 605 7.611 1.165 -5.694 1.00 0.00 C ATOM 168 CD ARG A 605 8.592 1.499 -6.807 1.00 0.00 C ATOM 169 NE ARG A 605 9.463 2.617 -6.452 1.00 0.00 N ATOM 170 CZ ARG A 605 10.536 2.972 -7.155 1.00 0.00 C ATOM 171 NH1 ARG A 605 10.874 2.301 -8.249 1.00 0.00 N ATOM 172 NH2 ARG A 605 11.274 4.002 -6.762 1.00 0.00 N ATOM 0 H ARG A 605 7.302 -1.827 -4.052 1.00 0.00 H new ATOM 0 HA ARG A 605 5.247 0.251 -4.520 1.00 0.00 H new ATOM 0 HB2 ARG A 605 7.315 -0.797 -6.494 1.00 0.00 H new ATOM 0 HB3 ARG A 605 6.028 0.333 -6.868 1.00 0.00 H new ATOM 0 HG2 ARG A 605 7.005 2.042 -5.466 1.00 0.00 H new ATOM 0 HG3 ARG A 605 8.160 0.913 -4.787 1.00 0.00 H new ATOM 0 HD2 ARG A 605 9.200 0.622 -7.029 1.00 0.00 H new ATOM 0 HD3 ARG A 605 8.041 1.743 -7.715 1.00 0.00 H new ATOM 0 HE ARG A 605 9.236 3.157 -5.617 1.00 0.00 H new ATOM 0 HH11 ARG A 605 10.310 1.508 -8.556 1.00 0.00 H new ATOM 0 HH12 ARG A 605 11.697 2.578 -8.783 1.00 0.00 H new ATOM 0 HH21 ARG A 605 11.019 4.521 -5.922 1.00 0.00 H new ATOM 0 HH22 ARG A 605 12.096 4.275 -7.300 1.00 0.00 H new ATOM 186 N PHE A 606 3.836 -1.331 -5.942 1.00 0.00 N ATOM 187 CA PHE A 606 2.894 -2.325 -6.442 1.00 0.00 C ATOM 188 C PHE A 606 2.401 -1.953 -7.837 1.00 0.00 C ATOM 189 O PHE A 606 2.430 -0.786 -8.225 1.00 0.00 O ATOM 190 CB PHE A 606 1.704 -2.459 -5.489 1.00 0.00 C ATOM 191 CG PHE A 606 2.103 -2.663 -4.054 1.00 0.00 C ATOM 192 CD1 PHE A 606 2.741 -1.656 -3.348 1.00 0.00 C ATOM 193 CD2 PHE A 606 1.837 -3.862 -3.412 1.00 0.00 C ATOM 194 CE1 PHE A 606 3.108 -1.840 -2.029 1.00 0.00 C ATOM 195 CE2 PHE A 606 2.202 -4.052 -2.093 1.00 0.00 C ATOM 196 CZ PHE A 606 2.838 -3.040 -1.400 1.00 0.00 C ATOM 0 H PHE A 606 3.528 -0.365 -6.052 1.00 0.00 H new ATOM 0 HA PHE A 606 3.413 -3.282 -6.501 1.00 0.00 H new ATOM 0 HB2 PHE A 606 1.088 -1.563 -5.562 1.00 0.00 H new ATOM 0 HB3 PHE A 606 1.086 -3.298 -5.808 1.00 0.00 H new ATOM 0 HD1 PHE A 606 2.954 -0.716 -3.835 1.00 0.00 H new ATOM 0 HD2 PHE A 606 1.339 -4.656 -3.948 1.00 0.00 H new ATOM 0 HE1 PHE A 606 3.605 -1.047 -1.490 1.00 0.00 H new ATOM 0 HE2 PHE A 606 1.990 -4.991 -1.604 1.00 0.00 H new ATOM 0 HZ PHE A 606 3.123 -3.187 -0.369 1.00 0.00 H new ATOM 206 N MET A 607 1.947 -2.953 -8.585 1.00 0.00 N ATOM 207 CA MET A 607 1.446 -2.730 -9.936 1.00 0.00 C ATOM 208 C MET A 607 -0.078 -2.659 -9.945 1.00 0.00 C ATOM 209 O MET A 607 -0.721 -3.019 -10.932 1.00 0.00 O ATOM 210 CB MET A 607 1.927 -3.843 -10.871 1.00 0.00 C ATOM 211 CG MET A 607 2.832 -3.349 -11.989 1.00 0.00 C ATOM 212 SD MET A 607 3.091 -4.589 -13.271 1.00 0.00 S ATOM 213 CE MET A 607 4.870 -4.508 -13.466 1.00 0.00 C ATOM 0 H MET A 607 1.916 -3.925 -8.279 1.00 0.00 H new ATOM 0 HA MET A 607 1.836 -1.776 -10.291 1.00 0.00 H new ATOM 0 HB2 MET A 607 2.461 -4.592 -10.286 1.00 0.00 H new ATOM 0 HB3 MET A 607 1.060 -4.339 -11.308 1.00 0.00 H new ATOM 0 HG2 MET A 607 2.396 -2.455 -12.436 1.00 0.00 H new ATOM 0 HG3 MET A 607 3.795 -3.058 -11.570 1.00 0.00 H new ATOM 0 HE1 MET A 607 5.185 -5.220 -14.228 1.00 0.00 H new ATOM 0 HE2 MET A 607 5.157 -3.501 -13.769 1.00 0.00 H new ATOM 0 HE3 MET A 607 5.351 -4.753 -12.519 1.00 0.00 H new ATOM 223 N ARG A 608 -0.650 -2.192 -8.840 1.00 0.00 N ATOM 224 CA ARG A 608 -2.098 -2.073 -8.720 1.00 0.00 C ATOM 225 C ARG A 608 -2.479 -1.364 -7.423 1.00 0.00 C ATOM 226 O ARG A 608 -1.629 -1.115 -6.568 1.00 0.00 O ATOM 227 CB ARG A 608 -2.750 -3.457 -8.774 1.00 0.00 C ATOM 228 CG ARG A 608 -3.531 -3.712 -10.052 1.00 0.00 C ATOM 229 CD ARG A 608 -3.871 -5.185 -10.213 1.00 0.00 C ATOM 230 NE ARG A 608 -4.047 -5.556 -11.615 1.00 0.00 N ATOM 231 CZ ARG A 608 -4.679 -6.657 -12.016 1.00 0.00 C ATOM 232 NH1 ARG A 608 -5.197 -7.495 -11.127 1.00 0.00 N ATOM 233 NH2 ARG A 608 -4.794 -6.920 -13.310 1.00 0.00 N ATOM 0 H ARG A 608 -0.132 -1.890 -8.015 1.00 0.00 H new ATOM 0 HA ARG A 608 -2.461 -1.477 -9.557 1.00 0.00 H new ATOM 0 HB2 ARG A 608 -1.976 -4.218 -8.673 1.00 0.00 H new ATOM 0 HB3 ARG A 608 -3.419 -3.568 -7.921 1.00 0.00 H new ATOM 0 HG2 ARG A 608 -4.449 -3.125 -10.042 1.00 0.00 H new ATOM 0 HG3 ARG A 608 -2.947 -3.376 -10.909 1.00 0.00 H new ATOM 0 HD2 ARG A 608 -3.077 -5.790 -9.775 1.00 0.00 H new ATOM 0 HD3 ARG A 608 -4.784 -5.409 -9.661 1.00 0.00 H new ATOM 0 HE ARG A 608 -3.663 -4.936 -12.328 1.00 0.00 H new ATOM 0 HH11 ARG A 608 -5.112 -7.297 -10.130 1.00 0.00 H new ATOM 0 HH12 ARG A 608 -5.680 -8.337 -11.441 1.00 0.00 H new ATOM 0 HH21 ARG A 608 -4.398 -6.279 -13.998 1.00 0.00 H new ATOM 0 HH22 ARG A 608 -5.278 -7.763 -13.618 1.00 0.00 H new ATOM 247 N SER A 609 -3.761 -1.042 -7.286 1.00 0.00 N ATOM 248 CA SER A 609 -4.254 -0.362 -6.094 1.00 0.00 C ATOM 249 C SER A 609 -5.087 -1.304 -5.229 1.00 0.00 C ATOM 250 O SER A 609 -5.208 -1.108 -4.020 1.00 0.00 O ATOM 251 CB SER A 609 -5.089 0.858 -6.487 1.00 0.00 C ATOM 252 OG SER A 609 -5.244 1.745 -5.393 1.00 0.00 O ATOM 0 H SER A 609 -4.477 -1.241 -7.985 1.00 0.00 H new ATOM 0 HA SER A 609 -3.392 -0.035 -5.513 1.00 0.00 H new ATOM 0 HB2 SER A 609 -4.610 1.379 -7.316 1.00 0.00 H new ATOM 0 HB3 SER A 609 -6.069 0.534 -6.838 1.00 0.00 H new ATOM 0 HG SER A 609 -5.780 2.517 -5.671 1.00 0.00 H new ATOM 258 N ASP A 610 -5.663 -2.327 -5.856 1.00 0.00 N ATOM 259 CA ASP A 610 -6.486 -3.296 -5.142 1.00 0.00 C ATOM 260 C ASP A 610 -5.700 -3.959 -4.014 1.00 0.00 C ATOM 261 O ASP A 610 -6.181 -4.060 -2.886 1.00 0.00 O ATOM 262 CB ASP A 610 -7.009 -4.361 -6.108 1.00 0.00 C ATOM 263 CG ASP A 610 -8.371 -4.009 -6.673 1.00 0.00 C ATOM 264 OD1 ASP A 610 -8.486 -2.954 -7.332 1.00 0.00 O ATOM 265 OD2 ASP A 610 -9.323 -4.789 -6.458 1.00 0.00 O ATOM 0 H ASP A 610 -5.574 -2.505 -6.856 1.00 0.00 H new ATOM 0 HA ASP A 610 -7.330 -2.763 -4.705 1.00 0.00 H new ATOM 0 HB2 ASP A 610 -6.300 -4.485 -6.927 1.00 0.00 H new ATOM 0 HB3 ASP A 610 -7.069 -5.319 -5.591 1.00 0.00 H new ATOM 270 N HIS A 611 -4.489 -4.410 -4.326 1.00 0.00 N ATOM 271 CA HIS A 611 -3.642 -5.063 -3.340 1.00 0.00 C ATOM 272 C HIS A 611 -3.000 -4.041 -2.410 1.00 0.00 C ATOM 273 O HIS A 611 -2.808 -4.303 -1.222 1.00 0.00 O ATOM 274 CB HIS A 611 -2.561 -5.896 -4.032 1.00 0.00 C ATOM 275 CG HIS A 611 -2.920 -7.343 -4.172 1.00 0.00 C ATOM 276 ND1 HIS A 611 -3.331 -8.137 -3.125 1.00 0.00 N ATOM 277 CD2 HIS A 611 -2.926 -8.140 -5.271 1.00 0.00 C ATOM 278 CE1 HIS A 611 -3.567 -9.364 -3.608 1.00 0.00 C ATOM 279 NE2 HIS A 611 -3.337 -9.419 -4.906 1.00 0.00 N ATOM 0 H HIS A 611 -4.074 -4.334 -5.255 1.00 0.00 H new ATOM 0 HA HIS A 611 -4.269 -5.724 -2.742 1.00 0.00 H new ATOM 0 HB2 HIS A 611 -2.370 -5.480 -5.021 1.00 0.00 H new ATOM 0 HB3 HIS A 611 -1.632 -5.813 -3.467 1.00 0.00 H new ATOM 0 HD2 HIS A 611 -2.655 -7.831 -6.270 1.00 0.00 H new ATOM 0 HE1 HIS A 611 -3.902 -10.200 -3.012 1.00 0.00 H new ATOM 0 HE2 HIS A 611 -3.439 -10.230 -5.516 1.00 0.00 H new ATOM 287 N LEU A 612 -2.676 -2.874 -2.954 1.00 0.00 N ATOM 288 CA LEU A 612 -2.063 -1.812 -2.167 1.00 0.00 C ATOM 289 C LEU A 612 -2.978 -1.386 -1.020 1.00 0.00 C ATOM 290 O LEU A 612 -2.528 -0.777 -0.050 1.00 0.00 O ATOM 291 CB LEU A 612 -1.739 -0.609 -3.057 1.00 0.00 C ATOM 292 CG LEU A 612 -0.324 -0.049 -2.901 1.00 0.00 C ATOM 293 CD1 LEU A 612 -0.147 1.198 -3.752 1.00 0.00 C ATOM 294 CD2 LEU A 612 -0.029 0.255 -1.439 1.00 0.00 C ATOM 0 H LEU A 612 -2.827 -2.640 -3.935 1.00 0.00 H new ATOM 0 HA LEU A 612 -1.136 -2.197 -1.742 1.00 0.00 H new ATOM 0 HB2 LEU A 612 -1.887 -0.897 -4.098 1.00 0.00 H new ATOM 0 HB3 LEU A 612 -2.453 0.186 -2.842 1.00 0.00 H new ATOM 0 HG LEU A 612 0.384 -0.803 -3.245 1.00 0.00 H new ATOM 0 HD11 LEU A 612 0.865 1.582 -3.628 1.00 0.00 H new ATOM 0 HD12 LEU A 612 -0.315 0.950 -4.800 1.00 0.00 H new ATOM 0 HD13 LEU A 612 -0.864 1.957 -3.439 1.00 0.00 H new ATOM 0 HD21 LEU A 612 0.982 0.652 -1.347 1.00 0.00 H new ATOM 0 HD22 LEU A 612 -0.743 0.990 -1.069 1.00 0.00 H new ATOM 0 HD23 LEU A 612 -0.114 -0.660 -0.853 1.00 0.00 H new ATOM 306 N SER A 613 -4.264 -1.712 -1.136 1.00 0.00 N ATOM 307 CA SER A 613 -5.235 -1.362 -0.106 1.00 0.00 C ATOM 308 C SER A 613 -5.011 -2.193 1.153 1.00 0.00 C ATOM 309 O SER A 613 -5.065 -1.675 2.268 1.00 0.00 O ATOM 310 CB SER A 613 -6.659 -1.570 -0.627 1.00 0.00 C ATOM 311 OG SER A 613 -7.366 -0.343 -0.685 1.00 0.00 O ATOM 0 H SER A 613 -4.655 -2.217 -1.931 1.00 0.00 H new ATOM 0 HA SER A 613 -5.101 -0.310 0.147 1.00 0.00 H new ATOM 0 HB2 SER A 613 -6.624 -2.020 -1.619 1.00 0.00 H new ATOM 0 HB3 SER A 613 -7.188 -2.268 0.022 1.00 0.00 H new ATOM 0 HG SER A 613 -8.272 -0.503 -1.023 1.00 0.00 H new ATOM 317 N LYS A 614 -4.758 -3.484 0.966 1.00 0.00 N ATOM 318 CA LYS A 614 -4.523 -4.387 2.087 1.00 0.00 C ATOM 319 C LYS A 614 -3.158 -4.127 2.715 1.00 0.00 C ATOM 320 O LYS A 614 -2.974 -4.300 3.919 1.00 0.00 O ATOM 321 CB LYS A 614 -4.618 -5.843 1.626 1.00 0.00 C ATOM 322 CG LYS A 614 -6.014 -6.430 1.749 1.00 0.00 C ATOM 323 CD LYS A 614 -6.012 -7.930 1.507 1.00 0.00 C ATOM 324 CE LYS A 614 -7.348 -8.556 1.874 1.00 0.00 C ATOM 325 NZ LYS A 614 -7.322 -10.039 1.740 1.00 0.00 N ATOM 0 H LYS A 614 -4.710 -3.928 0.049 1.00 0.00 H new ATOM 0 HA LYS A 614 -5.290 -4.202 2.839 1.00 0.00 H new ATOM 0 HB2 LYS A 614 -4.296 -5.908 0.587 1.00 0.00 H new ATOM 0 HB3 LYS A 614 -3.926 -6.447 2.213 1.00 0.00 H new ATOM 0 HG2 LYS A 614 -6.411 -6.221 2.742 1.00 0.00 H new ATOM 0 HG3 LYS A 614 -6.678 -5.946 1.032 1.00 0.00 H new ATOM 0 HD2 LYS A 614 -5.791 -8.130 0.459 1.00 0.00 H new ATOM 0 HD3 LYS A 614 -5.219 -8.393 2.094 1.00 0.00 H new ATOM 0 HE2 LYS A 614 -7.605 -8.289 2.899 1.00 0.00 H new ATOM 0 HE3 LYS A 614 -8.129 -8.147 1.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 614 -8.251 -10.427 1.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 614 -7.102 -10.295 0.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 614 -6.594 -10.432 2.371 1.00 0.00 H new ATOM 339 N HIS A 615 -2.203 -3.710 1.889 1.00 0.00 N ATOM 340 CA HIS A 615 -0.853 -3.426 2.360 1.00 0.00 C ATOM 341 C HIS A 615 -0.842 -2.220 3.295 1.00 0.00 C ATOM 342 O HIS A 615 -0.252 -2.265 4.374 1.00 0.00 O ATOM 343 CB HIS A 615 0.079 -3.174 1.174 1.00 0.00 C ATOM 344 CG HIS A 615 1.517 -3.028 1.563 1.00 0.00 C ATOM 345 ND1 HIS A 615 2.366 -4.090 1.781 1.00 0.00 N ATOM 346 CD2 HIS A 615 2.256 -1.909 1.773 1.00 0.00 C ATOM 347 CE1 HIS A 615 3.567 -3.595 2.110 1.00 0.00 C ATOM 348 NE2 HIS A 615 3.553 -2.276 2.119 1.00 0.00 N ATOM 0 H HIS A 615 -2.340 -3.561 0.889 1.00 0.00 H new ATOM 0 HA HIS A 615 -0.499 -4.295 2.915 1.00 0.00 H new ATOM 0 HB2 HIS A 615 -0.016 -3.998 0.467 1.00 0.00 H new ATOM 0 HB3 HIS A 615 -0.242 -2.270 0.656 1.00 0.00 H new ATOM 0 HD2 HIS A 615 1.895 -0.895 1.685 1.00 0.00 H new ATOM 0 HE1 HIS A 615 4.434 -4.198 2.338 1.00 0.00 H new ATOM 0 HE2 HIS A 615 4.332 -1.654 2.335 1.00 0.00 H new ATOM 356 N ILE A 616 -1.498 -1.143 2.874 1.00 0.00 N ATOM 357 CA ILE A 616 -1.561 0.074 3.675 1.00 0.00 C ATOM 358 C ILE A 616 -2.361 -0.151 4.955 1.00 0.00 C ATOM 359 O ILE A 616 -2.110 0.491 5.975 1.00 0.00 O ATOM 360 CB ILE A 616 -2.192 1.237 2.884 1.00 0.00 C ATOM 361 CG1 ILE A 616 -1.472 1.424 1.547 1.00 0.00 C ATOM 362 CG2 ILE A 616 -2.147 2.522 3.698 1.00 0.00 C ATOM 363 CD1 ILE A 616 -2.337 2.054 0.478 1.00 0.00 C ATOM 0 H ILE A 616 -1.993 -1.089 1.984 1.00 0.00 H new ATOM 0 HA ILE A 616 -0.535 0.336 3.933 1.00 0.00 H new ATOM 0 HB ILE A 616 -3.236 0.994 2.684 1.00 0.00 H new ATOM 0 HG12 ILE A 616 -0.590 2.045 1.702 1.00 0.00 H new ATOM 0 HG13 ILE A 616 -1.121 0.454 1.194 1.00 0.00 H new ATOM 0 HG21 ILE A 616 -2.597 3.332 3.124 1.00 0.00 H new ATOM 0 HG22 ILE A 616 -2.701 2.384 4.627 1.00 0.00 H new ATOM 0 HG23 ILE A 616 -1.111 2.771 3.927 1.00 0.00 H new ATOM 0 HD11 ILE A 616 -1.762 2.156 -0.442 1.00 0.00 H new ATOM 0 HD12 ILE A 616 -3.206 1.422 0.294 1.00 0.00 H new ATOM 0 HD13 ILE A 616 -2.667 3.038 0.810 1.00 0.00 H new ATOM 375 N LYS A 617 -3.326 -1.063 4.894 1.00 0.00 N ATOM 376 CA LYS A 617 -4.164 -1.370 6.049 1.00 0.00 C ATOM 377 C LYS A 617 -3.315 -1.766 7.254 1.00 0.00 C ATOM 378 O LYS A 617 -3.473 -1.215 8.343 1.00 0.00 O ATOM 379 CB LYS A 617 -5.144 -2.495 5.709 1.00 0.00 C ATOM 380 CG LYS A 617 -6.467 -2.001 5.147 1.00 0.00 C ATOM 381 CD LYS A 617 -7.520 -3.097 5.155 1.00 0.00 C ATOM 382 CE LYS A 617 -8.779 -2.665 4.420 1.00 0.00 C ATOM 383 NZ LYS A 617 -10.008 -3.222 5.050 1.00 0.00 N ATOM 0 H LYS A 617 -3.548 -1.603 4.057 1.00 0.00 H new ATOM 0 HA LYS A 617 -4.725 -0.472 6.306 1.00 0.00 H new ATOM 0 HB2 LYS A 617 -4.679 -3.164 4.985 1.00 0.00 H new ATOM 0 HB3 LYS A 617 -5.337 -3.081 6.607 1.00 0.00 H new ATOM 0 HG2 LYS A 617 -6.819 -1.153 5.734 1.00 0.00 H new ATOM 0 HG3 LYS A 617 -6.320 -1.644 4.128 1.00 0.00 H new ATOM 0 HD2 LYS A 617 -7.115 -3.995 4.689 1.00 0.00 H new ATOM 0 HD3 LYS A 617 -7.769 -3.356 6.184 1.00 0.00 H new ATOM 0 HE2 LYS A 617 -8.838 -1.577 4.409 1.00 0.00 H new ATOM 0 HE3 LYS A 617 -8.723 -2.992 3.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 617 -10.844 -2.904 4.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 617 -9.964 -4.261 5.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 617 -10.075 -2.890 6.033 1.00 0.00 H new ATOM 397 N THR A 618 -2.416 -2.723 7.051 1.00 0.00 N ATOM 398 CA THR A 618 -1.544 -3.191 8.122 1.00 0.00 C ATOM 399 C THR A 618 -0.613 -2.077 8.592 1.00 0.00 C ATOM 400 O THR A 618 -0.229 -2.027 9.760 1.00 0.00 O ATOM 401 CB THR A 618 -0.723 -4.394 7.653 1.00 0.00 C ATOM 402 OG1 THR A 618 0.260 -4.735 8.614 1.00 0.00 O ATOM 403 CG2 THR A 618 -0.016 -4.160 6.336 1.00 0.00 C ATOM 0 H THR A 618 -2.272 -3.189 6.155 1.00 0.00 H new ATOM 0 HA THR A 618 -2.171 -3.494 8.960 1.00 0.00 H new ATOM 0 HB THR A 618 -1.443 -5.201 7.521 1.00 0.00 H new ATOM 0 HG1 THR A 618 0.774 -5.507 8.297 1.00 0.00 H new ATOM 0 HG21 THR A 618 0.547 -5.052 6.062 1.00 0.00 H new ATOM 0 HG22 THR A 618 -0.752 -3.943 5.562 1.00 0.00 H new ATOM 0 HG23 THR A 618 0.666 -3.316 6.434 1.00 0.00 H new ATOM 411 N HIS A 619 -0.253 -1.186 7.674 1.00 0.00 N ATOM 412 CA HIS A 619 0.633 -0.073 7.996 1.00 0.00 C ATOM 413 C HIS A 619 0.028 0.806 9.086 1.00 0.00 C ATOM 414 O HIS A 619 0.718 1.221 10.017 1.00 0.00 O ATOM 415 CB HIS A 619 0.911 0.764 6.745 1.00 0.00 C ATOM 416 CG HIS A 619 2.219 0.446 6.090 1.00 0.00 C ATOM 417 ND1 HIS A 619 3.371 0.137 6.780 1.00 0.00 N ATOM 418 CD2 HIS A 619 2.546 0.394 4.774 1.00 0.00 C ATOM 419 CE1 HIS A 619 4.340 -0.088 5.882 1.00 0.00 C ATOM 420 NE2 HIS A 619 3.890 0.055 4.651 1.00 0.00 N ATOM 0 H HIS A 619 -0.561 -1.213 6.702 1.00 0.00 H new ATOM 0 HA HIS A 619 1.572 -0.484 8.365 1.00 0.00 H new ATOM 0 HB2 HIS A 619 0.107 0.607 6.027 1.00 0.00 H new ATOM 0 HB3 HIS A 619 0.896 1.820 7.014 1.00 0.00 H new ATOM 0 HD1 HIS A 619 3.469 0.088 7.794 1.00 0.00 H new ATOM 0 HD2 HIS A 619 1.871 0.585 3.953 1.00 0.00 H new ATOM 0 HE1 HIS A 619 5.357 -0.352 6.134 1.00 0.00 H new