USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=9 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 -171:sc= -0.0238 USER MOD Set 1.2: A 602 CYS SG : rot -42:sc= -1.03 USER MOD Set 1.3: A 615 HIS : no HD1:sc= -1.07 K(o=-3.9,f=-6.8) USER MOD Set 1.4: A 619 HIS : no HE2:sc= -1.8 K(o=-3.9,f=-7.1) USER MOD Single : A 604 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 607 MET CE :methyl 154:sc= -0.305 (180deg=-1.28!) USER MOD Single : A 609 SER OG : rot 180:sc= 0 USER MOD Single : A 611 HIS : no HD1:sc= -0.248 X(o=-0.25,f=-0.11) USER MOD Single : A 613 SER OG : rot 110:sc= 1.31 USER MOD Single : A 614 LYS NZ :NH3+ 166:sc= -0.0115 (180deg=-0.166) USER MOD Single : A 617 LYS NZ :NH3+ 157:sc= -1.25 (180deg=-2.4!) USER MOD Single : A 618 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N CYS A 599 3.812 2.392 -2.098 1.00 0.00 N ATOM 78 CA CYS A 599 3.526 2.650 -0.691 1.00 0.00 C ATOM 79 C CYS A 599 4.374 3.807 -0.164 1.00 0.00 C ATOM 80 O CYS A 599 5.594 3.815 -0.330 1.00 0.00 O ATOM 81 CB CYS A 599 3.789 1.396 0.142 1.00 0.00 C ATOM 82 SG CYS A 599 3.434 1.600 1.902 1.00 0.00 S ATOM 0 HA CYS A 599 2.474 2.924 -0.606 1.00 0.00 H new ATOM 0 HB2 CYS A 599 3.183 0.578 -0.249 1.00 0.00 H new ATOM 0 HB3 CYS A 599 4.833 1.105 0.023 1.00 0.00 H new ATOM 0 HG CYS A 599 3.863 0.560 2.554 1.00 0.00 H new ATOM 87 N PRO A 600 3.741 4.804 0.481 1.00 0.00 N ATOM 88 CA PRO A 600 4.448 5.961 1.028 1.00 0.00 C ATOM 89 C PRO A 600 5.075 5.671 2.390 1.00 0.00 C ATOM 90 O PRO A 600 6.024 6.339 2.801 1.00 0.00 O ATOM 91 CB PRO A 600 3.340 7.000 1.161 1.00 0.00 C ATOM 92 CG PRO A 600 2.113 6.202 1.442 1.00 0.00 C ATOM 93 CD PRO A 600 2.287 4.884 0.728 1.00 0.00 C ATOM 0 HA PRO A 600 5.281 6.273 0.398 1.00 0.00 H new ATOM 0 HB2 PRO A 600 3.550 7.703 1.967 1.00 0.00 H new ATOM 0 HB3 PRO A 600 3.233 7.585 0.248 1.00 0.00 H new ATOM 0 HG2 PRO A 600 1.987 6.049 2.514 1.00 0.00 H new ATOM 0 HG3 PRO A 600 1.223 6.721 1.087 1.00 0.00 H new ATOM 0 HD2 PRO A 600 1.939 4.050 1.338 1.00 0.00 H new ATOM 0 HD3 PRO A 600 1.721 4.856 -0.203 1.00 0.00 H new ATOM 101 N GLU A 601 4.536 4.675 3.087 1.00 0.00 N ATOM 102 CA GLU A 601 5.041 4.301 4.404 1.00 0.00 C ATOM 103 C GLU A 601 6.344 3.514 4.294 1.00 0.00 C ATOM 104 O GLU A 601 7.168 3.531 5.208 1.00 0.00 O ATOM 105 CB GLU A 601 3.997 3.474 5.156 1.00 0.00 C ATOM 106 CG GLU A 601 2.999 4.315 5.934 1.00 0.00 C ATOM 107 CD GLU A 601 3.508 4.698 7.310 1.00 0.00 C ATOM 108 OE1 GLU A 601 3.998 3.804 8.032 1.00 0.00 O ATOM 109 OE2 GLU A 601 3.417 5.892 7.666 1.00 0.00 O ATOM 0 H GLU A 601 3.750 4.113 2.762 1.00 0.00 H new ATOM 0 HA GLU A 601 5.242 5.218 4.958 1.00 0.00 H new ATOM 0 HB2 GLU A 601 3.457 2.851 4.443 1.00 0.00 H new ATOM 0 HB3 GLU A 601 4.507 2.801 5.845 1.00 0.00 H new ATOM 0 HG2 GLU A 601 2.773 5.220 5.369 1.00 0.00 H new ATOM 0 HG3 GLU A 601 2.065 3.762 6.037 1.00 0.00 H new ATOM 116 N CYS A 602 6.527 2.826 3.171 1.00 0.00 N ATOM 117 CA CYS A 602 7.731 2.035 2.948 1.00 0.00 C ATOM 118 C CYS A 602 8.294 2.301 1.555 1.00 0.00 C ATOM 119 O CYS A 602 7.689 3.020 0.759 1.00 0.00 O ATOM 120 CB CYS A 602 7.428 0.545 3.127 1.00 0.00 C ATOM 121 SG CYS A 602 6.293 -0.138 1.898 1.00 0.00 S ATOM 0 H CYS A 602 5.857 2.801 2.402 1.00 0.00 H new ATOM 0 HA CYS A 602 8.480 2.328 3.684 1.00 0.00 H new ATOM 0 HB2 CYS A 602 8.365 -0.011 3.088 1.00 0.00 H new ATOM 0 HB3 CYS A 602 7.006 0.389 4.120 1.00 0.00 H new ATOM 0 HG CYS A 602 5.320 0.700 1.692 1.00 0.00 H new ATOM 126 N PRO A 603 9.469 1.732 1.241 1.00 0.00 N ATOM 127 CA PRO A 603 10.112 1.917 -0.050 1.00 0.00 C ATOM 128 C PRO A 603 9.691 0.868 -1.077 1.00 0.00 C ATOM 129 O PRO A 603 10.343 0.702 -2.108 1.00 0.00 O ATOM 130 CB PRO A 603 11.594 1.778 0.293 1.00 0.00 C ATOM 131 CG PRO A 603 11.650 0.898 1.506 1.00 0.00 C ATOM 132 CD PRO A 603 10.268 0.869 2.120 1.00 0.00 C ATOM 0 HA PRO A 603 9.847 2.868 -0.512 1.00 0.00 H new ATOM 0 HB2 PRO A 603 12.148 1.337 -0.536 1.00 0.00 H new ATOM 0 HB3 PRO A 603 12.042 2.751 0.494 1.00 0.00 H new ATOM 0 HG2 PRO A 603 11.968 -0.108 1.234 1.00 0.00 H new ATOM 0 HG3 PRO A 603 12.378 1.280 2.222 1.00 0.00 H new ATOM 0 HD2 PRO A 603 9.868 -0.144 2.155 1.00 0.00 H new ATOM 0 HD3 PRO A 603 10.278 1.243 3.144 1.00 0.00 H new ATOM 140 N LYS A 604 8.598 0.167 -0.794 1.00 0.00 N ATOM 141 CA LYS A 604 8.092 -0.857 -1.694 1.00 0.00 C ATOM 142 C LYS A 604 7.313 -0.230 -2.846 1.00 0.00 C ATOM 143 O LYS A 604 7.082 0.979 -2.865 1.00 0.00 O ATOM 144 CB LYS A 604 7.198 -1.840 -0.935 1.00 0.00 C ATOM 145 CG LYS A 604 7.915 -2.572 0.187 1.00 0.00 C ATOM 146 CD LYS A 604 8.564 -3.854 -0.310 1.00 0.00 C ATOM 147 CE LYS A 604 9.370 -4.531 0.787 1.00 0.00 C ATOM 148 NZ LYS A 604 9.371 -6.013 0.643 1.00 0.00 N ATOM 0 H LYS A 604 8.046 0.292 0.055 1.00 0.00 H new ATOM 0 HA LYS A 604 8.945 -1.397 -2.105 1.00 0.00 H new ATOM 0 HB2 LYS A 604 6.348 -1.299 -0.520 1.00 0.00 H new ATOM 0 HB3 LYS A 604 6.798 -2.571 -1.637 1.00 0.00 H new ATOM 0 HG2 LYS A 604 8.676 -1.922 0.619 1.00 0.00 H new ATOM 0 HG3 LYS A 604 7.206 -2.806 0.982 1.00 0.00 H new ATOM 0 HD2 LYS A 604 7.795 -4.536 -0.672 1.00 0.00 H new ATOM 0 HD3 LYS A 604 9.214 -3.630 -1.156 1.00 0.00 H new ATOM 0 HE2 LYS A 604 10.396 -4.163 0.763 1.00 0.00 H new ATOM 0 HE3 LYS A 604 8.958 -4.261 1.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 604 9.931 -6.436 1.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 604 8.394 -6.367 0.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 604 9.788 -6.272 -0.274 1.00 0.00 H new ATOM 162 N ARG A 605 6.910 -1.058 -3.803 1.00 0.00 N ATOM 163 CA ARG A 605 6.156 -0.582 -4.957 1.00 0.00 C ATOM 164 C ARG A 605 5.063 -1.575 -5.340 1.00 0.00 C ATOM 165 O ARG A 605 5.257 -2.788 -5.261 1.00 0.00 O ATOM 166 CB ARG A 605 7.092 -0.350 -6.144 1.00 0.00 C ATOM 167 CG ARG A 605 8.095 0.771 -5.917 1.00 0.00 C ATOM 168 CD ARG A 605 7.775 1.991 -6.767 1.00 0.00 C ATOM 169 NE ARG A 605 7.899 3.234 -6.010 1.00 0.00 N ATOM 170 CZ ARG A 605 9.062 3.767 -5.644 1.00 0.00 C ATOM 171 NH1 ARG A 605 10.203 3.167 -5.960 1.00 0.00 N ATOM 172 NH2 ARG A 605 9.086 4.902 -4.961 1.00 0.00 N ATOM 0 H ARG A 605 7.093 -2.062 -3.803 1.00 0.00 H new ATOM 0 HA ARG A 605 5.684 0.363 -4.687 1.00 0.00 H new ATOM 0 HB2 ARG A 605 7.632 -1.273 -6.356 1.00 0.00 H new ATOM 0 HB3 ARG A 605 6.496 -0.120 -7.027 1.00 0.00 H new ATOM 0 HG2 ARG A 605 8.096 1.051 -4.864 1.00 0.00 H new ATOM 0 HG3 ARG A 605 9.098 0.416 -6.153 1.00 0.00 H new ATOM 0 HD2 ARG A 605 8.446 2.021 -7.625 1.00 0.00 H new ATOM 0 HD3 ARG A 605 6.761 1.904 -7.158 1.00 0.00 H new ATOM 0 HE ARG A 605 7.043 3.722 -5.746 1.00 0.00 H new ATOM 0 HH11 ARG A 605 10.191 2.293 -6.486 1.00 0.00 H new ATOM 0 HH12 ARG A 605 11.092 3.580 -5.677 1.00 0.00 H new ATOM 0 HH21 ARG A 605 8.213 5.368 -4.715 1.00 0.00 H new ATOM 0 HH22 ARG A 605 9.978 5.310 -4.681 1.00 0.00 H new ATOM 186 N PHE A 606 3.913 -1.051 -5.754 1.00 0.00 N ATOM 187 CA PHE A 606 2.788 -1.890 -6.148 1.00 0.00 C ATOM 188 C PHE A 606 2.305 -1.530 -7.549 1.00 0.00 C ATOM 189 O PHE A 606 1.931 -0.387 -7.813 1.00 0.00 O ATOM 190 CB PHE A 606 1.640 -1.740 -5.148 1.00 0.00 C ATOM 191 CG PHE A 606 1.913 -2.383 -3.819 1.00 0.00 C ATOM 192 CD1 PHE A 606 2.972 -1.958 -3.032 1.00 0.00 C ATOM 193 CD2 PHE A 606 1.110 -3.412 -3.355 1.00 0.00 C ATOM 194 CE1 PHE A 606 3.225 -2.548 -1.809 1.00 0.00 C ATOM 195 CE2 PHE A 606 1.358 -4.006 -2.133 1.00 0.00 C ATOM 196 CZ PHE A 606 2.416 -3.573 -1.358 1.00 0.00 C ATOM 0 H PHE A 606 3.737 -0.049 -5.825 1.00 0.00 H new ATOM 0 HA PHE A 606 3.125 -2.927 -6.154 1.00 0.00 H new ATOM 0 HB2 PHE A 606 1.439 -0.680 -4.995 1.00 0.00 H new ATOM 0 HB3 PHE A 606 0.738 -2.177 -5.575 1.00 0.00 H new ATOM 0 HD1 PHE A 606 3.607 -1.156 -3.379 1.00 0.00 H new ATOM 0 HD2 PHE A 606 0.280 -3.754 -3.956 1.00 0.00 H new ATOM 0 HE1 PHE A 606 4.054 -2.208 -1.206 1.00 0.00 H new ATOM 0 HE2 PHE A 606 0.725 -4.808 -1.784 1.00 0.00 H new ATOM 0 HZ PHE A 606 2.610 -4.035 -0.401 1.00 0.00 H new ATOM 206 N MET A 607 2.313 -2.513 -8.443 1.00 0.00 N ATOM 207 CA MET A 607 1.873 -2.299 -9.816 1.00 0.00 C ATOM 208 C MET A 607 0.400 -1.898 -9.866 1.00 0.00 C ATOM 209 O MET A 607 -0.070 -1.356 -10.866 1.00 0.00 O ATOM 210 CB MET A 607 2.096 -3.564 -10.647 1.00 0.00 C ATOM 211 CG MET A 607 2.078 -3.318 -12.147 1.00 0.00 C ATOM 212 SD MET A 607 3.558 -2.469 -12.730 1.00 0.00 S ATOM 213 CE MET A 607 4.832 -3.620 -12.219 1.00 0.00 C ATOM 0 H MET A 607 2.619 -3.465 -8.241 1.00 0.00 H new ATOM 0 HA MET A 607 2.464 -1.485 -10.235 1.00 0.00 H new ATOM 0 HB2 MET A 607 3.054 -4.006 -10.371 1.00 0.00 H new ATOM 0 HB3 MET A 607 1.325 -4.293 -10.398 1.00 0.00 H new ATOM 0 HG2 MET A 607 1.983 -4.272 -12.666 1.00 0.00 H new ATOM 0 HG3 MET A 607 1.199 -2.726 -12.404 1.00 0.00 H new ATOM 0 HE1 MET A 607 5.703 -3.510 -12.865 1.00 0.00 H new ATOM 0 HE2 MET A 607 5.117 -3.413 -11.188 1.00 0.00 H new ATOM 0 HE3 MET A 607 4.452 -4.639 -12.293 1.00 0.00 H new ATOM 223 N ARG A 608 -0.324 -2.167 -8.783 1.00 0.00 N ATOM 224 CA ARG A 608 -1.742 -1.831 -8.710 1.00 0.00 C ATOM 225 C ARG A 608 -2.072 -1.146 -7.388 1.00 0.00 C ATOM 226 O ARG A 608 -1.203 -0.969 -6.534 1.00 0.00 O ATOM 227 CB ARG A 608 -2.594 -3.092 -8.874 1.00 0.00 C ATOM 228 CG ARG A 608 -3.047 -3.337 -10.305 1.00 0.00 C ATOM 229 CD ARG A 608 -2.678 -4.734 -10.778 1.00 0.00 C ATOM 230 NE ARG A 608 -2.732 -4.851 -12.233 1.00 0.00 N ATOM 231 CZ ARG A 608 -2.133 -5.819 -12.922 1.00 0.00 C ATOM 232 NH1 ARG A 608 -1.432 -6.755 -12.294 1.00 0.00 N ATOM 233 NH2 ARG A 608 -2.234 -5.852 -14.244 1.00 0.00 N ATOM 0 H ARG A 608 0.047 -2.616 -7.946 1.00 0.00 H new ATOM 0 HA ARG A 608 -1.969 -1.139 -9.521 1.00 0.00 H new ATOM 0 HB2 ARG A 608 -2.023 -3.954 -8.530 1.00 0.00 H new ATOM 0 HB3 ARG A 608 -3.471 -3.014 -8.232 1.00 0.00 H new ATOM 0 HG2 ARG A 608 -4.126 -3.202 -10.373 1.00 0.00 H new ATOM 0 HG3 ARG A 608 -2.591 -2.597 -10.963 1.00 0.00 H new ATOM 0 HD2 ARG A 608 -1.674 -4.981 -10.431 1.00 0.00 H new ATOM 0 HD3 ARG A 608 -3.357 -5.460 -10.330 1.00 0.00 H new ATOM 0 HE ARG A 608 -3.260 -4.149 -12.752 1.00 0.00 H new ATOM 0 HH11 ARG A 608 -1.350 -6.735 -11.277 1.00 0.00 H new ATOM 0 HH12 ARG A 608 -0.975 -7.494 -12.828 1.00 0.00 H new ATOM 0 HH21 ARG A 608 -2.771 -5.135 -14.733 1.00 0.00 H new ATOM 0 HH22 ARG A 608 -1.775 -6.594 -14.772 1.00 0.00 H new ATOM 247 N SER A 609 -3.334 -0.760 -7.227 1.00 0.00 N ATOM 248 CA SER A 609 -3.780 -0.091 -6.010 1.00 0.00 C ATOM 249 C SER A 609 -4.741 -0.972 -5.214 1.00 0.00 C ATOM 250 O SER A 609 -4.901 -0.795 -4.007 1.00 0.00 O ATOM 251 CB SER A 609 -4.456 1.237 -6.354 1.00 0.00 C ATOM 252 OG SER A 609 -4.894 1.906 -5.184 1.00 0.00 O ATOM 0 H SER A 609 -4.066 -0.899 -7.924 1.00 0.00 H new ATOM 0 HA SER A 609 -2.902 0.101 -5.393 1.00 0.00 H new ATOM 0 HB2 SER A 609 -3.759 1.872 -6.900 1.00 0.00 H new ATOM 0 HB3 SER A 609 -5.306 1.056 -7.013 1.00 0.00 H new ATOM 0 HG SER A 609 -5.321 2.753 -5.432 1.00 0.00 H new ATOM 258 N ASP A 610 -5.381 -1.918 -5.896 1.00 0.00 N ATOM 259 CA ASP A 610 -6.328 -2.820 -5.248 1.00 0.00 C ATOM 260 C ASP A 610 -5.680 -3.550 -4.075 1.00 0.00 C ATOM 261 O ASP A 610 -6.246 -3.617 -2.984 1.00 0.00 O ATOM 262 CB ASP A 610 -6.869 -3.835 -6.257 1.00 0.00 C ATOM 263 CG ASP A 610 -8.056 -4.608 -5.719 1.00 0.00 C ATOM 264 OD1 ASP A 610 -8.058 -4.931 -4.513 1.00 0.00 O ATOM 265 OD2 ASP A 610 -8.985 -4.892 -6.505 1.00 0.00 O ATOM 0 H ASP A 610 -5.261 -2.080 -6.896 1.00 0.00 H new ATOM 0 HA ASP A 610 -7.153 -2.220 -4.864 1.00 0.00 H new ATOM 0 HB2 ASP A 610 -7.161 -3.316 -7.170 1.00 0.00 H new ATOM 0 HB3 ASP A 610 -6.076 -4.533 -6.527 1.00 0.00 H new ATOM 270 N HIS A 611 -4.491 -4.098 -4.307 1.00 0.00 N ATOM 271 CA HIS A 611 -3.770 -4.823 -3.270 1.00 0.00 C ATOM 272 C HIS A 611 -3.178 -3.864 -2.245 1.00 0.00 C ATOM 273 O HIS A 611 -3.054 -4.199 -1.067 1.00 0.00 O ATOM 274 CB HIS A 611 -2.662 -5.678 -3.889 1.00 0.00 C ATOM 275 CG HIS A 611 -3.079 -7.089 -4.164 1.00 0.00 C ATOM 276 ND1 HIS A 611 -2.593 -7.844 -5.209 1.00 0.00 N ATOM 277 CD2 HIS A 611 -3.956 -7.887 -3.503 1.00 0.00 C ATOM 278 CE1 HIS A 611 -3.177 -9.048 -5.152 1.00 0.00 C ATOM 279 NE2 HIS A 611 -4.012 -9.126 -4.135 1.00 0.00 N ATOM 0 H HIS A 611 -4.008 -4.053 -5.204 1.00 0.00 H new ATOM 0 HA HIS A 611 -4.479 -5.476 -2.761 1.00 0.00 H new ATOM 0 HB2 HIS A 611 -2.335 -5.216 -4.821 1.00 0.00 H new ATOM 0 HB3 HIS A 611 -1.803 -5.686 -3.219 1.00 0.00 H new ATOM 0 HD2 HIS A 611 -4.520 -7.605 -2.626 1.00 0.00 H new ATOM 0 HE1 HIS A 611 -2.988 -9.851 -5.849 1.00 0.00 H new ATOM 0 HE2 HIS A 611 -4.582 -9.928 -3.867 1.00 0.00 H new ATOM 287 N LEU A 612 -2.819 -2.668 -2.698 1.00 0.00 N ATOM 288 CA LEU A 612 -2.247 -1.660 -1.814 1.00 0.00 C ATOM 289 C LEU A 612 -3.180 -1.380 -0.637 1.00 0.00 C ATOM 290 O LEU A 612 -2.743 -0.925 0.419 1.00 0.00 O ATOM 291 CB LEU A 612 -1.972 -0.369 -2.589 1.00 0.00 C ATOM 292 CG LEU A 612 -0.503 -0.126 -2.939 1.00 0.00 C ATOM 293 CD1 LEU A 612 -0.365 1.082 -3.852 1.00 0.00 C ATOM 294 CD2 LEU A 612 0.321 0.063 -1.674 1.00 0.00 C ATOM 0 H LEU A 612 -2.914 -2.373 -3.670 1.00 0.00 H new ATOM 0 HA LEU A 612 -1.305 -2.043 -1.422 1.00 0.00 H new ATOM 0 HB2 LEU A 612 -2.552 -0.386 -3.512 1.00 0.00 H new ATOM 0 HB3 LEU A 612 -2.334 0.474 -2.001 1.00 0.00 H new ATOM 0 HG LEU A 612 -0.125 -1.001 -3.468 1.00 0.00 H new ATOM 0 HD11 LEU A 612 0.687 1.240 -4.090 1.00 0.00 H new ATOM 0 HD12 LEU A 612 -0.924 0.909 -4.772 1.00 0.00 H new ATOM 0 HD13 LEU A 612 -0.759 1.965 -3.349 1.00 0.00 H new ATOM 0 HD21 LEU A 612 1.364 0.235 -1.941 1.00 0.00 H new ATOM 0 HD22 LEU A 612 -0.057 0.921 -1.118 1.00 0.00 H new ATOM 0 HD23 LEU A 612 0.248 -0.831 -1.055 1.00 0.00 H new ATOM 306 N SER A 613 -4.467 -1.660 -0.826 1.00 0.00 N ATOM 307 CA SER A 613 -5.456 -1.441 0.222 1.00 0.00 C ATOM 308 C SER A 613 -5.162 -2.320 1.433 1.00 0.00 C ATOM 309 O SER A 613 -5.277 -1.879 2.576 1.00 0.00 O ATOM 310 CB SER A 613 -6.862 -1.730 -0.304 1.00 0.00 C ATOM 311 OG SER A 613 -6.943 -1.497 -1.699 1.00 0.00 O ATOM 0 H SER A 613 -4.847 -2.038 -1.694 1.00 0.00 H new ATOM 0 HA SER A 613 -5.401 -0.397 0.529 1.00 0.00 H new ATOM 0 HB2 SER A 613 -7.128 -2.765 -0.089 1.00 0.00 H new ATOM 0 HB3 SER A 613 -7.584 -1.100 0.215 1.00 0.00 H new ATOM 0 HG SER A 613 -7.040 -2.352 -2.168 1.00 0.00 H new ATOM 317 N LYS A 614 -4.778 -3.566 1.173 1.00 0.00 N ATOM 318 CA LYS A 614 -4.464 -4.505 2.243 1.00 0.00 C ATOM 319 C LYS A 614 -3.101 -4.193 2.855 1.00 0.00 C ATOM 320 O LYS A 614 -2.892 -4.371 4.055 1.00 0.00 O ATOM 321 CB LYS A 614 -4.485 -5.941 1.711 1.00 0.00 C ATOM 322 CG LYS A 614 -5.701 -6.736 2.158 1.00 0.00 C ATOM 323 CD LYS A 614 -5.398 -8.224 2.228 1.00 0.00 C ATOM 324 CE LYS A 614 -6.667 -9.044 2.397 1.00 0.00 C ATOM 325 NZ LYS A 614 -7.495 -9.046 1.160 1.00 0.00 N ATOM 0 H LYS A 614 -4.677 -3.948 0.233 1.00 0.00 H new ATOM 0 HA LYS A 614 -5.222 -4.403 3.020 1.00 0.00 H new ATOM 0 HB2 LYS A 614 -4.457 -5.917 0.622 1.00 0.00 H new ATOM 0 HB3 LYS A 614 -3.583 -6.456 2.042 1.00 0.00 H new ATOM 0 HG2 LYS A 614 -6.028 -6.384 3.136 1.00 0.00 H new ATOM 0 HG3 LYS A 614 -6.525 -6.563 1.465 1.00 0.00 H new ATOM 0 HD2 LYS A 614 -4.881 -8.534 1.320 1.00 0.00 H new ATOM 0 HD3 LYS A 614 -4.723 -8.420 3.061 1.00 0.00 H new ATOM 0 HE2 LYS A 614 -6.405 -10.069 2.660 1.00 0.00 H new ATOM 0 HE3 LYS A 614 -7.252 -8.642 3.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 614 -8.217 -9.792 1.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 614 -7.961 -8.122 1.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 614 -6.887 -9.225 0.336 1.00 0.00 H new ATOM 339 N HIS A 615 -2.178 -3.731 2.019 1.00 0.00 N ATOM 340 CA HIS A 615 -0.832 -3.397 2.472 1.00 0.00 C ATOM 341 C HIS A 615 -0.818 -2.092 3.266 1.00 0.00 C ATOM 342 O HIS A 615 -0.161 -1.993 4.301 1.00 0.00 O ATOM 343 CB HIS A 615 0.114 -3.286 1.276 1.00 0.00 C ATOM 344 CG HIS A 615 1.552 -3.139 1.663 1.00 0.00 C ATOM 345 ND1 HIS A 615 2.372 -4.197 1.986 1.00 0.00 N ATOM 346 CD2 HIS A 615 2.318 -2.025 1.773 1.00 0.00 C ATOM 347 CE1 HIS A 615 3.583 -3.705 2.277 1.00 0.00 C ATOM 348 NE2 HIS A 615 3.604 -2.390 2.162 1.00 0.00 N ATOM 0 H HIS A 615 -2.337 -3.579 1.023 1.00 0.00 H new ATOM 0 HA HIS A 615 -0.494 -4.198 3.130 1.00 0.00 H new ATOM 0 HB2 HIS A 615 0.003 -4.173 0.652 1.00 0.00 H new ATOM 0 HB3 HIS A 615 -0.180 -2.430 0.669 1.00 0.00 H new ATOM 0 HD2 HIS A 615 1.983 -1.015 1.588 1.00 0.00 H new ATOM 0 HE1 HIS A 615 4.432 -4.306 2.568 1.00 0.00 H new ATOM 0 HE2 HIS A 615 4.398 -1.770 2.324 1.00 0.00 H new ATOM 356 N ILE A 616 -1.537 -1.090 2.770 1.00 0.00 N ATOM 357 CA ILE A 616 -1.594 0.209 3.432 1.00 0.00 C ATOM 358 C ILE A 616 -2.394 0.144 4.732 1.00 0.00 C ATOM 359 O ILE A 616 -2.020 0.761 5.729 1.00 0.00 O ATOM 360 CB ILE A 616 -2.208 1.284 2.510 1.00 0.00 C ATOM 361 CG1 ILE A 616 -1.421 1.374 1.202 1.00 0.00 C ATOM 362 CG2 ILE A 616 -2.232 2.637 3.208 1.00 0.00 C ATOM 363 CD1 ILE A 616 -2.238 1.894 0.040 1.00 0.00 C ATOM 0 H ILE A 616 -2.087 -1.152 1.913 1.00 0.00 H new ATOM 0 HA ILE A 616 -0.566 0.485 3.665 1.00 0.00 H new ATOM 0 HB ILE A 616 -3.234 0.997 2.281 1.00 0.00 H new ATOM 0 HG12 ILE A 616 -0.559 2.025 1.350 1.00 0.00 H new ATOM 0 HG13 ILE A 616 -1.035 0.386 0.951 1.00 0.00 H new ATOM 0 HG21 ILE A 616 -2.668 3.382 2.543 1.00 0.00 H new ATOM 0 HG22 ILE A 616 -2.830 2.567 4.116 1.00 0.00 H new ATOM 0 HG23 ILE A 616 -1.215 2.932 3.465 1.00 0.00 H new ATOM 0 HD11 ILE A 616 -1.616 1.931 -0.854 1.00 0.00 H new ATOM 0 HD12 ILE A 616 -3.085 1.231 -0.135 1.00 0.00 H new ATOM 0 HD13 ILE A 616 -2.602 2.895 0.270 1.00 0.00 H new ATOM 375 N LYS A 617 -3.497 -0.596 4.717 1.00 0.00 N ATOM 376 CA LYS A 617 -4.341 -0.723 5.902 1.00 0.00 C ATOM 377 C LYS A 617 -3.562 -1.317 7.072 1.00 0.00 C ATOM 378 O LYS A 617 -3.731 -0.898 8.217 1.00 0.00 O ATOM 379 CB LYS A 617 -5.570 -1.582 5.597 1.00 0.00 C ATOM 380 CG LYS A 617 -5.248 -3.045 5.339 1.00 0.00 C ATOM 381 CD LYS A 617 -6.511 -3.885 5.247 1.00 0.00 C ATOM 382 CE LYS A 617 -6.961 -4.367 6.617 1.00 0.00 C ATOM 383 NZ LYS A 617 -7.469 -3.249 7.460 1.00 0.00 N ATOM 0 H LYS A 617 -3.827 -1.115 3.903 1.00 0.00 H new ATOM 0 HA LYS A 617 -4.671 0.277 6.184 1.00 0.00 H new ATOM 0 HB2 LYS A 617 -6.265 -1.515 6.434 1.00 0.00 H new ATOM 0 HB3 LYS A 617 -6.080 -1.173 4.725 1.00 0.00 H new ATOM 0 HG2 LYS A 617 -4.681 -3.136 4.413 1.00 0.00 H new ATOM 0 HG3 LYS A 617 -4.614 -3.426 6.140 1.00 0.00 H new ATOM 0 HD2 LYS A 617 -7.306 -3.299 4.787 1.00 0.00 H new ATOM 0 HD3 LYS A 617 -6.332 -4.743 4.599 1.00 0.00 H new ATOM 0 HE2 LYS A 617 -7.743 -5.117 6.499 1.00 0.00 H new ATOM 0 HE3 LYS A 617 -6.127 -4.853 7.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 617 -8.105 -3.627 8.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 617 -6.668 -2.765 7.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 617 -7.989 -2.574 6.864 1.00 0.00 H new ATOM 397 N THR A 618 -2.709 -2.294 6.779 1.00 0.00 N ATOM 398 CA THR A 618 -1.909 -2.939 7.814 1.00 0.00 C ATOM 399 C THR A 618 -0.833 -1.992 8.337 1.00 0.00 C ATOM 400 O THR A 618 -0.415 -2.089 9.491 1.00 0.00 O ATOM 401 CB THR A 618 -1.266 -4.218 7.274 1.00 0.00 C ATOM 402 OG1 THR A 618 -0.598 -4.918 8.308 1.00 0.00 O ATOM 403 CG2 THR A 618 -0.263 -3.969 6.168 1.00 0.00 C ATOM 0 H THR A 618 -2.555 -2.655 5.838 1.00 0.00 H new ATOM 0 HA THR A 618 -2.571 -3.199 8.640 1.00 0.00 H new ATOM 0 HB THR A 618 -2.091 -4.803 6.867 1.00 0.00 H new ATOM 0 HG1 THR A 618 -0.195 -5.733 7.943 1.00 0.00 H new ATOM 0 HG21 THR A 618 0.153 -4.919 5.833 1.00 0.00 H new ATOM 0 HG22 THR A 618 -0.758 -3.475 5.332 1.00 0.00 H new ATOM 0 HG23 THR A 618 0.540 -3.333 6.541 1.00 0.00 H new ATOM 411 N HIS A 619 -0.391 -1.074 7.482 1.00 0.00 N ATOM 412 CA HIS A 619 0.633 -0.108 7.861 1.00 0.00 C ATOM 413 C HIS A 619 0.164 0.745 9.036 1.00 0.00 C ATOM 414 O HIS A 619 0.964 1.154 9.877 1.00 0.00 O ATOM 415 CB HIS A 619 0.984 0.788 6.671 1.00 0.00 C ATOM 416 CG HIS A 619 2.260 0.407 5.988 1.00 0.00 C ATOM 417 ND1 HIS A 619 3.394 -0.006 6.651 1.00 0.00 N ATOM 418 CD2 HIS A 619 2.569 0.384 4.667 1.00 0.00 C ATOM 419 CE1 HIS A 619 4.337 -0.260 5.733 1.00 0.00 C ATOM 420 NE2 HIS A 619 3.886 -0.040 4.513 1.00 0.00 N ATOM 0 H HIS A 619 -0.726 -0.980 6.523 1.00 0.00 H new ATOM 0 HA HIS A 619 1.523 -0.658 8.166 1.00 0.00 H new ATOM 0 HB2 HIS A 619 0.170 0.752 5.947 1.00 0.00 H new ATOM 0 HB3 HIS A 619 1.060 1.820 7.014 1.00 0.00 H new ATOM 0 HD1 HIS A 619 3.498 -0.102 7.661 1.00 0.00 H new ATOM 0 HD2 HIS A 619 1.900 0.652 3.863 1.00 0.00 H new ATOM 0 HE1 HIS A 619 5.336 -0.600 5.962 1.00 0.00 H new