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 90:sc= -2.3 USER MOD Set 1.2: A 602 CYS SG : rot -146:sc= -0.932 USER MOD Set 1.3: A 615 HIS : no HE2:sc= -2.71 K(o=-6.3,f=-12!) USER MOD Set 1.4: A 619 HIS : no HD1:sc= -0.334 K(o=-6.3,f=-11!) 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= -0.043 X(o=-0.043,f=-0.18) USER MOD Single : A 613 SER OG : rot 82:sc= 1.26 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 62:sc= 1.31 USER MOD ----------------------------------------------------------------- ATOM 77 N CYS A 599 3.741 3.054 -1.717 1.00 0.00 N ATOM 78 CA CYS A 599 3.422 3.516 -0.370 1.00 0.00 C ATOM 79 C CYS A 599 4.387 4.615 0.074 1.00 0.00 C ATOM 80 O CYS A 599 5.593 4.519 -0.151 1.00 0.00 O ATOM 81 CB CYS A 599 3.474 2.349 0.616 1.00 0.00 C ATOM 82 SG CYS A 599 1.973 2.156 1.602 1.00 0.00 S ATOM 0 HA CYS A 599 2.413 3.928 -0.384 1.00 0.00 H new ATOM 0 HB2 CYS A 599 3.655 1.427 0.063 1.00 0.00 H new ATOM 0 HB3 CYS A 599 4.322 2.490 1.287 1.00 0.00 H new ATOM 0 HG CYS A 599 1.145 1.368 0.983 1.00 0.00 H new ATOM 87 N PRO A 600 3.868 5.677 0.716 1.00 0.00 N ATOM 88 CA PRO A 600 4.688 6.789 1.192 1.00 0.00 C ATOM 89 C PRO A 600 5.320 6.504 2.552 1.00 0.00 C ATOM 90 O PRO A 600 6.351 7.078 2.901 1.00 0.00 O ATOM 91 CB PRO A 600 3.676 7.925 1.301 1.00 0.00 C ATOM 92 CG PRO A 600 2.397 7.249 1.665 1.00 0.00 C ATOM 93 CD PRO A 600 2.439 5.880 1.030 1.00 0.00 C ATOM 0 HA PRO A 600 5.529 6.999 0.531 1.00 0.00 H new ATOM 0 HB2 PRO A 600 3.972 8.650 2.059 1.00 0.00 H new ATOM 0 HB3 PRO A 600 3.585 8.468 0.360 1.00 0.00 H new ATOM 0 HG2 PRO A 600 2.294 7.171 2.747 1.00 0.00 H new ATOM 0 HG3 PRO A 600 1.541 7.818 1.303 1.00 0.00 H new ATOM 0 HD2 PRO A 600 2.066 5.113 1.709 1.00 0.00 H new ATOM 0 HD3 PRO A 600 1.823 5.837 0.132 1.00 0.00 H new ATOM 101 N GLU A 601 4.690 5.617 3.317 1.00 0.00 N ATOM 102 CA GLU A 601 5.186 5.258 4.641 1.00 0.00 C ATOM 103 C GLU A 601 6.327 4.249 4.548 1.00 0.00 C ATOM 104 O GLU A 601 7.193 4.198 5.422 1.00 0.00 O ATOM 105 CB GLU A 601 4.052 4.683 5.492 1.00 0.00 C ATOM 106 CG GLU A 601 3.282 5.738 6.270 1.00 0.00 C ATOM 107 CD GLU A 601 2.925 5.284 7.672 1.00 0.00 C ATOM 108 OE1 GLU A 601 3.846 4.901 8.424 1.00 0.00 O ATOM 109 OE2 GLU A 601 1.725 5.312 8.018 1.00 0.00 O ATOM 0 H GLU A 601 3.835 5.134 3.042 1.00 0.00 H new ATOM 0 HA GLU A 601 5.568 6.163 5.113 1.00 0.00 H new ATOM 0 HB2 GLU A 601 3.360 4.144 4.845 1.00 0.00 H new ATOM 0 HB3 GLU A 601 4.466 3.957 6.192 1.00 0.00 H new ATOM 0 HG2 GLU A 601 3.878 6.649 6.328 1.00 0.00 H new ATOM 0 HG3 GLU A 601 2.369 5.988 5.730 1.00 0.00 H new ATOM 116 N CYS A 602 6.324 3.448 3.487 1.00 0.00 N ATOM 117 CA CYS A 602 7.361 2.444 3.288 1.00 0.00 C ATOM 118 C CYS A 602 7.891 2.492 1.860 1.00 0.00 C ATOM 119 O CYS A 602 7.357 3.209 1.014 1.00 0.00 O ATOM 120 CB CYS A 602 6.819 1.047 3.604 1.00 0.00 C ATOM 121 SG CYS A 602 5.513 0.487 2.488 1.00 0.00 S ATOM 0 H CYS A 602 5.616 3.475 2.753 1.00 0.00 H new ATOM 0 HA CYS A 602 8.183 2.664 3.969 1.00 0.00 H new ATOM 0 HB2 CYS A 602 7.642 0.334 3.568 1.00 0.00 H new ATOM 0 HB3 CYS A 602 6.436 1.041 4.625 1.00 0.00 H new ATOM 0 HG CYS A 602 4.660 -0.240 3.148 1.00 0.00 H new ATOM 126 N PRO A 603 8.955 1.728 1.572 1.00 0.00 N ATOM 127 CA PRO A 603 9.560 1.684 0.252 1.00 0.00 C ATOM 128 C PRO A 603 8.949 0.605 -0.642 1.00 0.00 C ATOM 129 O PRO A 603 9.273 0.514 -1.826 1.00 0.00 O ATOM 130 CB PRO A 603 11.021 1.368 0.565 1.00 0.00 C ATOM 131 CG PRO A 603 11.006 0.621 1.867 1.00 0.00 C ATOM 132 CD PRO A 603 9.657 0.847 2.513 1.00 0.00 C ATOM 0 HA PRO A 603 9.413 2.610 -0.303 1.00 0.00 H new ATOM 0 HB2 PRO A 603 11.470 0.767 -0.226 1.00 0.00 H new ATOM 0 HB3 PRO A 603 11.611 2.281 0.645 1.00 0.00 H new ATOM 0 HG2 PRO A 603 11.176 -0.443 1.699 1.00 0.00 H new ATOM 0 HG3 PRO A 603 11.806 0.973 2.519 1.00 0.00 H new ATOM 0 HD2 PRO A 603 9.121 -0.091 2.657 1.00 0.00 H new ATOM 0 HD3 PRO A 603 9.757 1.310 3.495 1.00 0.00 H new ATOM 140 N LYS A 604 8.064 -0.208 -0.072 1.00 0.00 N ATOM 141 CA LYS A 604 7.412 -1.273 -0.823 1.00 0.00 C ATOM 142 C LYS A 604 6.537 -0.696 -1.932 1.00 0.00 C ATOM 143 O LYS A 604 5.905 0.346 -1.758 1.00 0.00 O ATOM 144 CB LYS A 604 6.566 -2.142 0.112 1.00 0.00 C ATOM 145 CG LYS A 604 7.237 -3.450 0.501 1.00 0.00 C ATOM 146 CD LYS A 604 7.186 -4.464 -0.633 1.00 0.00 C ATOM 147 CE LYS A 604 8.575 -4.773 -1.169 1.00 0.00 C ATOM 148 NZ LYS A 604 8.521 -5.571 -2.425 1.00 0.00 N ATOM 0 H LYS A 604 7.783 -0.149 0.907 1.00 0.00 H new ATOM 0 HA LYS A 604 8.186 -1.891 -1.278 1.00 0.00 H new ATOM 0 HB2 LYS A 604 6.341 -1.576 1.016 1.00 0.00 H new ATOM 0 HB3 LYS A 604 5.614 -2.361 -0.372 1.00 0.00 H new ATOM 0 HG2 LYS A 604 8.275 -3.260 0.774 1.00 0.00 H new ATOM 0 HG3 LYS A 604 6.746 -3.863 1.382 1.00 0.00 H new ATOM 0 HD2 LYS A 604 6.719 -5.383 -0.279 1.00 0.00 H new ATOM 0 HD3 LYS A 604 6.562 -4.079 -1.439 1.00 0.00 H new ATOM 0 HE2 LYS A 604 9.108 -3.841 -1.354 1.00 0.00 H new ATOM 0 HE3 LYS A 604 9.141 -5.320 -0.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 604 9.488 -5.760 -2.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 604 8.035 -6.472 -2.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 604 8.003 -5.039 -3.153 1.00 0.00 H new ATOM 162 N ARG A 605 6.503 -1.380 -3.071 1.00 0.00 N ATOM 163 CA ARG A 605 5.704 -0.934 -4.207 1.00 0.00 C ATOM 164 C ARG A 605 4.731 -2.023 -4.648 1.00 0.00 C ATOM 165 O ARG A 605 5.051 -3.211 -4.601 1.00 0.00 O ATOM 166 CB ARG A 605 6.611 -0.544 -5.376 1.00 0.00 C ATOM 167 CG ARG A 605 7.648 0.510 -5.021 1.00 0.00 C ATOM 168 CD ARG A 605 8.665 0.685 -6.137 1.00 0.00 C ATOM 169 NE ARG A 605 8.240 1.686 -7.116 1.00 0.00 N ATOM 170 CZ ARG A 605 8.562 2.977 -7.052 1.00 0.00 C ATOM 171 NH1 ARG A 605 9.305 3.439 -6.053 1.00 0.00 N ATOM 172 NH2 ARG A 605 8.136 3.811 -7.991 1.00 0.00 N ATOM 0 H ARG A 605 7.019 -2.245 -3.232 1.00 0.00 H new ATOM 0 HA ARG A 605 5.130 -0.062 -3.894 1.00 0.00 H new ATOM 0 HB2 ARG A 605 7.122 -1.435 -5.741 1.00 0.00 H new ATOM 0 HB3 ARG A 605 5.994 -0.173 -6.194 1.00 0.00 H new ATOM 0 HG2 ARG A 605 7.151 1.461 -4.827 1.00 0.00 H new ATOM 0 HG3 ARG A 605 8.160 0.224 -4.102 1.00 0.00 H new ATOM 0 HD2 ARG A 605 9.624 0.980 -5.710 1.00 0.00 H new ATOM 0 HD3 ARG A 605 8.820 -0.270 -6.639 1.00 0.00 H new ATOM 0 HE ARG A 605 7.661 1.376 -7.896 1.00 0.00 H new ATOM 0 HH11 ARG A 605 9.634 2.804 -5.326 1.00 0.00 H new ATOM 0 HH12 ARG A 605 9.546 4.429 -6.013 1.00 0.00 H new ATOM 0 HH21 ARG A 605 7.563 3.463 -8.760 1.00 0.00 H new ATOM 0 HH22 ARG A 605 8.381 4.800 -7.944 1.00 0.00 H new ATOM 186 N PHE A 606 3.543 -1.611 -5.078 1.00 0.00 N ATOM 187 CA PHE A 606 2.523 -2.552 -5.529 1.00 0.00 C ATOM 188 C PHE A 606 2.150 -2.292 -6.985 1.00 0.00 C ATOM 189 O PHE A 606 2.187 -1.153 -7.451 1.00 0.00 O ATOM 190 CB PHE A 606 1.278 -2.451 -4.646 1.00 0.00 C ATOM 191 CG PHE A 606 1.430 -3.130 -3.315 1.00 0.00 C ATOM 192 CD1 PHE A 606 2.443 -2.760 -2.446 1.00 0.00 C ATOM 193 CD2 PHE A 606 0.559 -4.138 -2.933 1.00 0.00 C ATOM 194 CE1 PHE A 606 2.586 -3.383 -1.221 1.00 0.00 C ATOM 195 CE2 PHE A 606 0.696 -4.764 -1.709 1.00 0.00 C ATOM 196 CZ PHE A 606 1.711 -4.386 -0.852 1.00 0.00 C ATOM 0 H PHE A 606 3.262 -0.631 -5.124 1.00 0.00 H new ATOM 0 HA PHE A 606 2.934 -3.559 -5.451 1.00 0.00 H new ATOM 0 HB2 PHE A 606 1.042 -1.399 -4.483 1.00 0.00 H new ATOM 0 HB3 PHE A 606 0.431 -2.890 -5.174 1.00 0.00 H new ATOM 0 HD1 PHE A 606 3.129 -1.975 -2.729 1.00 0.00 H new ATOM 0 HD2 PHE A 606 -0.236 -4.438 -3.600 1.00 0.00 H new ATOM 0 HE1 PHE A 606 3.381 -3.086 -0.553 1.00 0.00 H new ATOM 0 HE2 PHE A 606 0.010 -5.548 -1.423 1.00 0.00 H new ATOM 0 HZ PHE A 606 1.820 -4.874 0.105 1.00 0.00 H new ATOM 206 N MET A 607 1.790 -3.354 -7.697 1.00 0.00 N ATOM 207 CA MET A 607 1.409 -3.240 -9.100 1.00 0.00 C ATOM 208 C MET A 607 -0.109 -3.169 -9.250 1.00 0.00 C ATOM 209 O MET A 607 -0.659 -3.563 -10.278 1.00 0.00 O ATOM 210 CB MET A 607 1.959 -4.425 -9.897 1.00 0.00 C ATOM 211 CG MET A 607 3.266 -4.124 -10.612 1.00 0.00 C ATOM 212 SD MET A 607 3.376 -4.925 -12.224 1.00 0.00 S ATOM 213 CE MET A 607 5.062 -4.532 -12.683 1.00 0.00 C ATOM 0 H MET A 607 1.754 -4.303 -7.326 1.00 0.00 H new ATOM 0 HA MET A 607 1.836 -2.317 -9.493 1.00 0.00 H new ATOM 0 HB2 MET A 607 2.110 -5.267 -9.222 1.00 0.00 H new ATOM 0 HB3 MET A 607 1.216 -4.734 -10.632 1.00 0.00 H new ATOM 0 HG2 MET A 607 3.367 -3.046 -10.739 1.00 0.00 H new ATOM 0 HG3 MET A 607 4.099 -4.451 -9.990 1.00 0.00 H new ATOM 0 HE1 MET A 607 5.282 -4.960 -13.661 1.00 0.00 H new ATOM 0 HE2 MET A 607 5.185 -3.450 -12.725 1.00 0.00 H new ATOM 0 HE3 MET A 607 5.747 -4.946 -11.943 1.00 0.00 H new ATOM 223 N ARG A 608 -0.780 -2.664 -8.219 1.00 0.00 N ATOM 224 CA ARG A 608 -2.232 -2.543 -8.238 1.00 0.00 C ATOM 225 C ARG A 608 -2.708 -1.564 -7.169 1.00 0.00 C ATOM 226 O ARG A 608 -1.902 -0.986 -6.440 1.00 0.00 O ATOM 227 CB ARG A 608 -2.882 -3.911 -8.022 1.00 0.00 C ATOM 228 CG ARG A 608 -3.348 -4.574 -9.308 1.00 0.00 C ATOM 229 CD ARG A 608 -4.842 -4.388 -9.521 1.00 0.00 C ATOM 230 NE ARG A 608 -5.261 -4.806 -10.857 1.00 0.00 N ATOM 231 CZ ARG A 608 -4.965 -4.137 -11.969 1.00 0.00 C ATOM 232 NH1 ARG A 608 -4.251 -3.020 -11.910 1.00 0.00 N ATOM 233 NH2 ARG A 608 -5.385 -4.587 -13.144 1.00 0.00 N ATOM 0 H ARG A 608 -0.340 -2.332 -7.360 1.00 0.00 H new ATOM 0 HA ARG A 608 -2.529 -2.160 -9.214 1.00 0.00 H new ATOM 0 HB2 ARG A 608 -2.170 -4.567 -7.522 1.00 0.00 H new ATOM 0 HB3 ARG A 608 -3.734 -3.797 -7.352 1.00 0.00 H new ATOM 0 HG2 ARG A 608 -2.804 -4.153 -10.153 1.00 0.00 H new ATOM 0 HG3 ARG A 608 -3.114 -5.638 -9.276 1.00 0.00 H new ATOM 0 HD2 ARG A 608 -5.389 -4.962 -8.773 1.00 0.00 H new ATOM 0 HD3 ARG A 608 -5.102 -3.340 -9.371 1.00 0.00 H new ATOM 0 HE ARG A 608 -5.812 -5.660 -10.942 1.00 0.00 H new ATOM 0 HH11 ARG A 608 -3.926 -2.670 -11.009 1.00 0.00 H new ATOM 0 HH12 ARG A 608 -4.027 -2.512 -12.766 1.00 0.00 H new ATOM 0 HH21 ARG A 608 -5.934 -5.445 -13.195 1.00 0.00 H new ATOM 0 HH22 ARG A 608 -5.159 -4.075 -13.997 1.00 0.00 H new ATOM 247 N SER A 609 -4.021 -1.381 -7.083 1.00 0.00 N ATOM 248 CA SER A 609 -4.603 -0.470 -6.104 1.00 0.00 C ATOM 249 C SER A 609 -5.449 -1.225 -5.082 1.00 0.00 C ATOM 250 O SER A 609 -5.558 -0.812 -3.927 1.00 0.00 O ATOM 251 CB SER A 609 -5.457 0.587 -6.806 1.00 0.00 C ATOM 252 OG SER A 609 -6.151 0.031 -7.909 1.00 0.00 O ATOM 0 H SER A 609 -4.702 -1.851 -7.679 1.00 0.00 H new ATOM 0 HA SER A 609 -3.785 0.021 -5.576 1.00 0.00 H new ATOM 0 HB2 SER A 609 -6.171 1.011 -6.099 1.00 0.00 H new ATOM 0 HB3 SER A 609 -4.822 1.405 -7.147 1.00 0.00 H new ATOM 0 HG SER A 609 -6.691 0.726 -8.340 1.00 0.00 H new ATOM 258 N ASP A 610 -6.049 -2.330 -5.513 1.00 0.00 N ATOM 259 CA ASP A 610 -6.887 -3.136 -4.633 1.00 0.00 C ATOM 260 C ASP A 610 -6.090 -3.667 -3.445 1.00 0.00 C ATOM 261 O ASP A 610 -6.537 -3.586 -2.301 1.00 0.00 O ATOM 262 CB ASP A 610 -7.510 -4.300 -5.408 1.00 0.00 C ATOM 263 CG ASP A 610 -6.470 -5.264 -5.945 1.00 0.00 C ATOM 264 OD1 ASP A 610 -5.329 -4.825 -6.202 1.00 0.00 O ATOM 265 OD2 ASP A 610 -6.796 -6.459 -6.108 1.00 0.00 O ATOM 0 H ASP A 610 -5.971 -2.687 -6.465 1.00 0.00 H new ATOM 0 HA ASP A 610 -7.682 -2.496 -4.251 1.00 0.00 H new ATOM 0 HB2 ASP A 610 -8.198 -4.839 -4.757 1.00 0.00 H new ATOM 0 HB3 ASP A 610 -8.098 -3.907 -6.237 1.00 0.00 H new ATOM 270 N HIS A 611 -4.909 -4.212 -3.721 1.00 0.00 N ATOM 271 CA HIS A 611 -4.058 -4.756 -2.673 1.00 0.00 C ATOM 272 C HIS A 611 -3.353 -3.643 -1.909 1.00 0.00 C ATOM 273 O HIS A 611 -3.169 -3.730 -0.695 1.00 0.00 O ATOM 274 CB HIS A 611 -3.026 -5.716 -3.269 1.00 0.00 C ATOM 275 CG HIS A 611 -3.588 -7.060 -3.615 1.00 0.00 C ATOM 276 ND1 HIS A 611 -4.891 -7.432 -3.373 1.00 0.00 N ATOM 277 CD2 HIS A 611 -2.995 -8.131 -4.201 1.00 0.00 C ATOM 278 CE1 HIS A 611 -5.047 -8.691 -3.807 1.00 0.00 C ATOM 279 NE2 HIS A 611 -3.925 -9.160 -4.319 1.00 0.00 N ATOM 0 H HIS A 611 -4.522 -4.288 -4.661 1.00 0.00 H new ATOM 0 HA HIS A 611 -4.692 -5.304 -1.976 1.00 0.00 H new ATOM 0 HB2 HIS A 611 -2.600 -5.267 -4.167 1.00 0.00 H new ATOM 0 HB3 HIS A 611 -2.209 -5.845 -2.559 1.00 0.00 H new ATOM 0 HD2 HIS A 611 -1.966 -8.177 -4.524 1.00 0.00 H new ATOM 0 HE1 HIS A 611 -5.970 -9.248 -3.746 1.00 0.00 H new ATOM 0 HE2 HIS A 611 -3.771 -10.086 -4.719 1.00 0.00 H new ATOM 287 N LEU A 612 -2.967 -2.595 -2.626 1.00 0.00 N ATOM 288 CA LEU A 612 -2.289 -1.462 -2.010 1.00 0.00 C ATOM 289 C LEU A 612 -3.197 -0.763 -1.001 1.00 0.00 C ATOM 290 O LEU A 612 -2.732 0.023 -0.176 1.00 0.00 O ATOM 291 CB LEU A 612 -1.833 -0.470 -3.082 1.00 0.00 C ATOM 292 CG LEU A 612 -0.449 0.139 -2.853 1.00 0.00 C ATOM 293 CD1 LEU A 612 -0.066 1.048 -4.010 1.00 0.00 C ATOM 294 CD2 LEU A 612 -0.418 0.903 -1.538 1.00 0.00 C ATOM 0 H LEU A 612 -3.111 -2.506 -3.632 1.00 0.00 H new ATOM 0 HA LEU A 612 -1.415 -1.839 -1.479 1.00 0.00 H new ATOM 0 HB2 LEU A 612 -1.836 -0.975 -4.048 1.00 0.00 H new ATOM 0 HB3 LEU A 612 -2.563 0.337 -3.143 1.00 0.00 H new ATOM 0 HG LEU A 612 0.280 -0.670 -2.800 1.00 0.00 H new ATOM 0 HD11 LEU A 612 0.922 1.472 -3.828 1.00 0.00 H new ATOM 0 HD12 LEU A 612 -0.049 0.472 -4.935 1.00 0.00 H new ATOM 0 HD13 LEU A 612 -0.796 1.853 -4.097 1.00 0.00 H new ATOM 0 HD21 LEU A 612 0.573 1.331 -1.389 1.00 0.00 H new ATOM 0 HD22 LEU A 612 -1.158 1.703 -1.564 1.00 0.00 H new ATOM 0 HD23 LEU A 612 -0.647 0.224 -0.717 1.00 0.00 H new ATOM 306 N SER A 613 -4.496 -1.053 -1.068 1.00 0.00 N ATOM 307 CA SER A 613 -5.460 -0.450 -0.157 1.00 0.00 C ATOM 308 C SER A 613 -5.377 -1.093 1.224 1.00 0.00 C ATOM 309 O SER A 613 -5.479 -0.411 2.244 1.00 0.00 O ATOM 310 CB SER A 613 -6.878 -0.591 -0.714 1.00 0.00 C ATOM 311 OG SER A 613 -7.034 0.158 -1.906 1.00 0.00 O ATOM 0 H SER A 613 -4.902 -1.701 -1.743 1.00 0.00 H new ATOM 0 HA SER A 613 -5.219 0.609 -0.061 1.00 0.00 H new ATOM 0 HB2 SER A 613 -7.092 -1.642 -0.910 1.00 0.00 H new ATOM 0 HB3 SER A 613 -7.600 -0.252 0.029 1.00 0.00 H new ATOM 0 HG SER A 613 -6.679 -0.353 -2.663 1.00 0.00 H new ATOM 317 N LYS A 614 -5.189 -2.408 1.248 1.00 0.00 N ATOM 318 CA LYS A 614 -5.090 -3.142 2.504 1.00 0.00 C ATOM 319 C LYS A 614 -3.744 -2.882 3.176 1.00 0.00 C ATOM 320 O LYS A 614 -3.641 -2.879 4.402 1.00 0.00 O ATOM 321 CB LYS A 614 -5.276 -4.642 2.259 1.00 0.00 C ATOM 322 CG LYS A 614 -6.474 -5.232 2.986 1.00 0.00 C ATOM 323 CD LYS A 614 -7.677 -5.360 2.065 1.00 0.00 C ATOM 324 CE LYS A 614 -8.907 -5.838 2.820 1.00 0.00 C ATOM 325 NZ LYS A 614 -10.145 -5.711 2.002 1.00 0.00 N ATOM 0 H LYS A 614 -5.102 -2.987 0.413 1.00 0.00 H new ATOM 0 HA LYS A 614 -5.881 -2.793 3.168 1.00 0.00 H new ATOM 0 HB2 LYS A 614 -5.389 -4.816 1.189 1.00 0.00 H new ATOM 0 HB3 LYS A 614 -4.375 -5.168 2.574 1.00 0.00 H new ATOM 0 HG2 LYS A 614 -6.213 -6.213 3.384 1.00 0.00 H new ATOM 0 HG3 LYS A 614 -6.731 -4.601 3.837 1.00 0.00 H new ATOM 0 HD2 LYS A 614 -7.885 -4.396 1.601 1.00 0.00 H new ATOM 0 HD3 LYS A 614 -7.448 -6.059 1.260 1.00 0.00 H new ATOM 0 HE2 LYS A 614 -8.771 -6.879 3.113 1.00 0.00 H new ATOM 0 HE3 LYS A 614 -9.017 -5.260 3.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 614 -10.961 -6.047 2.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 614 -10.289 -4.714 1.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 614 -10.051 -6.283 1.138 1.00 0.00 H new ATOM 339 N HIS A 615 -2.717 -2.664 2.361 1.00 0.00 N ATOM 340 CA HIS A 615 -1.376 -2.403 2.871 1.00 0.00 C ATOM 341 C HIS A 615 -1.329 -1.079 3.631 1.00 0.00 C ATOM 342 O HIS A 615 -0.753 -0.996 4.716 1.00 0.00 O ATOM 343 CB HIS A 615 -0.369 -2.387 1.716 1.00 0.00 C ATOM 344 CG HIS A 615 1.018 -1.994 2.123 1.00 0.00 C ATOM 345 ND1 HIS A 615 2.109 -2.830 2.043 1.00 0.00 N ATOM 346 CD2 HIS A 615 1.483 -0.817 2.611 1.00 0.00 C ATOM 347 CE1 HIS A 615 3.181 -2.150 2.474 1.00 0.00 C ATOM 348 NE2 HIS A 615 2.855 -0.922 2.829 1.00 0.00 N ATOM 0 H HIS A 615 -2.788 -2.663 1.343 1.00 0.00 H new ATOM 0 HA HIS A 615 -1.111 -3.202 3.564 1.00 0.00 H new ATOM 0 HB2 HIS A 615 -0.337 -3.377 1.262 1.00 0.00 H new ATOM 0 HB3 HIS A 615 -0.721 -1.696 0.950 1.00 0.00 H new ATOM 0 HD1 HIS A 615 2.103 -3.796 1.714 1.00 0.00 H new ATOM 0 HD2 HIS A 615 0.885 0.062 2.800 1.00 0.00 H new ATOM 0 HE1 HIS A 615 4.181 -2.555 2.524 1.00 0.00 H new ATOM 356 N ILE A 616 -1.937 -0.046 3.056 1.00 0.00 N ATOM 357 CA ILE A 616 -1.962 1.270 3.684 1.00 0.00 C ATOM 358 C ILE A 616 -2.867 1.276 4.912 1.00 0.00 C ATOM 359 O ILE A 616 -2.620 2.004 5.873 1.00 0.00 O ATOM 360 CB ILE A 616 -2.438 2.357 2.701 1.00 0.00 C ATOM 361 CG1 ILE A 616 -1.622 2.302 1.410 1.00 0.00 C ATOM 362 CG2 ILE A 616 -2.333 3.734 3.339 1.00 0.00 C ATOM 363 CD1 ILE A 616 -2.294 2.988 0.241 1.00 0.00 C ATOM 0 H ILE A 616 -2.418 -0.095 2.158 1.00 0.00 H new ATOM 0 HA ILE A 616 -0.939 1.493 3.989 1.00 0.00 H new ATOM 0 HB ILE A 616 -3.484 2.169 2.457 1.00 0.00 H new ATOM 0 HG12 ILE A 616 -0.651 2.765 1.584 1.00 0.00 H new ATOM 0 HG13 ILE A 616 -1.436 1.260 1.151 1.00 0.00 H new ATOM 0 HG21 ILE A 616 -2.673 4.490 2.631 1.00 0.00 H new ATOM 0 HG22 ILE A 616 -2.955 3.769 4.234 1.00 0.00 H new ATOM 0 HG23 ILE A 616 -1.296 3.931 3.610 1.00 0.00 H new ATOM 0 HD11 ILE A 616 -1.658 2.910 -0.641 1.00 0.00 H new ATOM 0 HD12 ILE A 616 -3.253 2.510 0.041 1.00 0.00 H new ATOM 0 HD13 ILE A 616 -2.455 4.039 0.480 1.00 0.00 H new ATOM 375 N LYS A 617 -3.917 0.461 4.873 1.00 0.00 N ATOM 376 CA LYS A 617 -4.857 0.376 5.984 1.00 0.00 C ATOM 377 C LYS A 617 -4.158 -0.104 7.251 1.00 0.00 C ATOM 378 O LYS A 617 -4.558 0.244 8.362 1.00 0.00 O ATOM 379 CB LYS A 617 -6.010 -0.567 5.634 1.00 0.00 C ATOM 380 CG LYS A 617 -7.194 0.136 4.988 1.00 0.00 C ATOM 381 CD LYS A 617 -8.509 -0.283 5.627 1.00 0.00 C ATOM 382 CE LYS A 617 -9.684 -0.036 4.694 1.00 0.00 C ATOM 383 NZ LYS A 617 -10.888 0.437 5.431 1.00 0.00 N ATOM 0 H LYS A 617 -4.137 -0.149 4.085 1.00 0.00 H new ATOM 0 HA LYS A 617 -5.257 1.373 6.167 1.00 0.00 H new ATOM 0 HB2 LYS A 617 -5.644 -1.340 4.959 1.00 0.00 H new ATOM 0 HB3 LYS A 617 -6.346 -1.069 6.541 1.00 0.00 H new ATOM 0 HG2 LYS A 617 -7.072 1.215 5.080 1.00 0.00 H new ATOM 0 HG3 LYS A 617 -7.217 -0.093 3.923 1.00 0.00 H new ATOM 0 HD2 LYS A 617 -8.467 -1.340 5.889 1.00 0.00 H new ATOM 0 HD3 LYS A 617 -8.657 0.270 6.555 1.00 0.00 H new ATOM 0 HE2 LYS A 617 -9.403 0.704 3.945 1.00 0.00 H new ATOM 0 HE3 LYS A 617 -9.923 -0.956 4.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 617 -11.667 0.594 4.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 617 -11.172 -0.280 6.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 617 -10.668 1.328 5.920 1.00 0.00 H new ATOM 397 N THR A 618 -3.112 -0.903 7.076 1.00 0.00 N ATOM 398 CA THR A 618 -2.355 -1.428 8.204 1.00 0.00 C ATOM 399 C THR A 618 -1.384 -0.380 8.737 1.00 0.00 C ATOM 400 O THR A 618 -1.075 -0.353 9.929 1.00 0.00 O ATOM 401 CB THR A 618 -1.595 -2.689 7.790 1.00 0.00 C ATOM 402 OG1 THR A 618 -1.399 -2.721 6.386 1.00 0.00 O ATOM 403 CG2 THR A 618 -2.300 -3.970 8.185 1.00 0.00 C ATOM 0 H THR A 618 -2.769 -1.201 6.163 1.00 0.00 H new ATOM 0 HA THR A 618 -3.056 -1.683 8.999 1.00 0.00 H new ATOM 0 HB THR A 618 -0.644 -2.638 8.319 1.00 0.00 H new ATOM 0 HG1 THR A 618 -0.854 -1.953 6.114 1.00 0.00 H new ATOM 0 HG21 THR A 618 -1.708 -4.826 7.862 1.00 0.00 H new ATOM 0 HG22 THR A 618 -2.420 -4.000 9.268 1.00 0.00 H new ATOM 0 HG23 THR A 618 -3.280 -4.007 7.710 1.00 0.00 H new ATOM 411 N HIS A 619 -0.908 0.485 7.846 1.00 0.00 N ATOM 412 CA HIS A 619 0.026 1.539 8.225 1.00 0.00 C ATOM 413 C HIS A 619 -0.592 2.472 9.262 1.00 0.00 C ATOM 414 O HIS A 619 0.120 3.118 10.031 1.00 0.00 O ATOM 415 CB HIS A 619 0.453 2.337 6.991 1.00 0.00 C ATOM 416 CG HIS A 619 1.745 1.869 6.397 1.00 0.00 C ATOM 417 ND1 HIS A 619 2.795 1.376 7.138 1.00 0.00 N ATOM 418 CD2 HIS A 619 2.145 1.818 5.100 1.00 0.00 C ATOM 419 CE1 HIS A 619 3.779 1.048 6.290 1.00 0.00 C ATOM 420 NE2 HIS A 619 3.434 1.295 5.042 1.00 0.00 N ATOM 0 H HIS A 619 -1.154 0.476 6.856 1.00 0.00 H new ATOM 0 HA HIS A 619 0.904 1.069 8.668 1.00 0.00 H new ATOM 0 HB2 HIS A 619 -0.330 2.271 6.236 1.00 0.00 H new ATOM 0 HB3 HIS A 619 0.546 3.389 7.262 1.00 0.00 H new ATOM 0 HD2 HIS A 619 1.558 2.133 4.250 1.00 0.00 H new ATOM 0 HE1 HIS A 619 4.731 0.635 6.590 1.00 0.00 H new ATOM 0 HE2 HIS A 619 3.996 1.136 4.206 1.00 0.00 H new