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= -1.32 USER MOD Set 1.2: A 602 CYS SG : rot 40:sc= -1.04 USER MOD Set 1.3: A 615 HIS : no HD1:sc= -1.54 K(o=-4.4,f=-9.7!) USER MOD Set 1.4: A 619 HIS : no HD1:sc= -0.536 K(o=-4.4,f=-9.2!) USER MOD Single : A 604 LYS NZ :NH3+ 165:sc=-0.00679 (180deg=-0.158) USER MOD Single : A 607 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 609 SER OG : rot 180:sc= 0.0644 USER MOD Single : A 611 HIS : no HD1:sc=-0.00229 X(o=-0.0023,f=0) USER MOD Single : A 613 SER OG : rot -88:sc= 1.04 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 3.903 2.808 -1.871 1.00 0.00 N ATOM 78 CA CYS A 599 3.472 3.040 -0.498 1.00 0.00 C ATOM 79 C CYS A 599 4.186 4.253 0.100 1.00 0.00 C ATOM 80 O CYS A 599 5.397 4.410 -0.060 1.00 0.00 O ATOM 81 CB CYS A 599 3.740 1.800 0.358 1.00 0.00 C ATOM 82 SG CYS A 599 2.286 1.191 1.244 1.00 0.00 S ATOM 0 HA CYS A 599 2.401 3.241 -0.508 1.00 0.00 H new ATOM 0 HB2 CYS A 599 4.122 1.005 -0.282 1.00 0.00 H new ATOM 0 HB3 CYS A 599 4.523 2.032 1.080 1.00 0.00 H new ATOM 0 HG CYS A 599 1.656 0.328 0.503 1.00 0.00 H new ATOM 87 N PRO A 600 3.444 5.131 0.799 1.00 0.00 N ATOM 88 CA PRO A 600 4.015 6.329 1.417 1.00 0.00 C ATOM 89 C PRO A 600 4.722 6.029 2.738 1.00 0.00 C ATOM 90 O PRO A 600 5.475 6.858 3.249 1.00 0.00 O ATOM 91 CB PRO A 600 2.788 7.205 1.657 1.00 0.00 C ATOM 92 CG PRO A 600 1.679 6.237 1.886 1.00 0.00 C ATOM 93 CD PRO A 600 1.991 5.027 1.041 1.00 0.00 C ATOM 0 HA PRO A 600 4.779 6.790 0.791 1.00 0.00 H new ATOM 0 HB2 PRO A 600 2.929 7.858 2.518 1.00 0.00 H new ATOM 0 HB3 PRO A 600 2.584 7.847 0.800 1.00 0.00 H new ATOM 0 HG2 PRO A 600 1.610 5.968 2.940 1.00 0.00 H new ATOM 0 HG3 PRO A 600 0.720 6.671 1.604 1.00 0.00 H new ATOM 0 HD2 PRO A 600 1.737 4.102 1.558 1.00 0.00 H new ATOM 0 HD3 PRO A 600 1.428 5.035 0.107 1.00 0.00 H new ATOM 101 N GLU A 601 4.472 4.844 3.288 1.00 0.00 N ATOM 102 CA GLU A 601 5.083 4.445 4.551 1.00 0.00 C ATOM 103 C GLU A 601 6.291 3.540 4.322 1.00 0.00 C ATOM 104 O GLU A 601 7.192 3.472 5.158 1.00 0.00 O ATOM 105 CB GLU A 601 4.058 3.730 5.432 1.00 0.00 C ATOM 106 CG GLU A 601 2.838 4.577 5.757 1.00 0.00 C ATOM 107 CD GLU A 601 2.432 4.482 7.214 1.00 0.00 C ATOM 108 OE1 GLU A 601 3.291 4.727 8.087 1.00 0.00 O ATOM 109 OE2 GLU A 601 1.255 4.163 7.483 1.00 0.00 O ATOM 0 H GLU A 601 3.852 4.145 2.879 1.00 0.00 H new ATOM 0 HA GLU A 601 5.425 5.348 5.056 1.00 0.00 H new ATOM 0 HB2 GLU A 601 3.734 2.818 4.931 1.00 0.00 H new ATOM 0 HB3 GLU A 601 4.539 3.428 6.363 1.00 0.00 H new ATOM 0 HG2 GLU A 601 3.047 5.618 5.509 1.00 0.00 H new ATOM 0 HG3 GLU A 601 2.004 4.261 5.130 1.00 0.00 H new ATOM 116 N CYS A 602 6.305 2.846 3.188 1.00 0.00 N ATOM 117 CA CYS A 602 7.405 1.947 2.860 1.00 0.00 C ATOM 118 C CYS A 602 7.830 2.122 1.404 1.00 0.00 C ATOM 119 O CYS A 602 7.219 2.888 0.659 1.00 0.00 O ATOM 120 CB CYS A 602 6.999 0.493 3.126 1.00 0.00 C ATOM 121 SG CYS A 602 5.767 -0.161 1.974 1.00 0.00 S ATOM 0 H CYS A 602 5.569 2.889 2.483 1.00 0.00 H new ATOM 0 HA CYS A 602 8.254 2.196 3.496 1.00 0.00 H new ATOM 0 HB2 CYS A 602 7.889 -0.134 3.081 1.00 0.00 H new ATOM 0 HB3 CYS A 602 6.607 0.418 4.140 1.00 0.00 H new ATOM 0 HG CYS A 602 6.031 0.259 0.772 1.00 0.00 H new ATOM 126 N PRO A 603 8.888 1.414 0.980 1.00 0.00 N ATOM 127 CA PRO A 603 9.395 1.492 -0.379 1.00 0.00 C ATOM 128 C PRO A 603 8.737 0.476 -1.310 1.00 0.00 C ATOM 129 O PRO A 603 8.834 0.588 -2.532 1.00 0.00 O ATOM 130 CB PRO A 603 10.881 1.183 -0.202 1.00 0.00 C ATOM 131 CG PRO A 603 10.979 0.343 1.037 1.00 0.00 C ATOM 132 CD PRO A 603 9.676 0.481 1.794 1.00 0.00 C ATOM 0 HA PRO A 603 9.193 2.458 -0.842 1.00 0.00 H new ATOM 0 HB2 PRO A 603 11.275 0.651 -1.068 1.00 0.00 H new ATOM 0 HB3 PRO A 603 11.462 2.100 -0.100 1.00 0.00 H new ATOM 0 HG2 PRO A 603 11.162 -0.700 0.778 1.00 0.00 H new ATOM 0 HG3 PRO A 603 11.816 0.669 1.654 1.00 0.00 H new ATOM 0 HD2 PRO A 603 9.172 -0.480 1.900 1.00 0.00 H new ATOM 0 HD3 PRO A 603 9.838 0.868 2.800 1.00 0.00 H new ATOM 140 N LYS A 604 8.065 -0.514 -0.727 1.00 0.00 N ATOM 141 CA LYS A 604 7.392 -1.544 -1.509 1.00 0.00 C ATOM 142 C LYS A 604 6.299 -0.935 -2.382 1.00 0.00 C ATOM 143 O LYS A 604 5.336 -0.359 -1.876 1.00 0.00 O ATOM 144 CB LYS A 604 6.790 -2.604 -0.584 1.00 0.00 C ATOM 145 CG LYS A 604 7.831 -3.424 0.160 1.00 0.00 C ATOM 146 CD LYS A 604 7.365 -3.773 1.564 1.00 0.00 C ATOM 147 CE LYS A 604 8.511 -4.287 2.420 1.00 0.00 C ATOM 148 NZ LYS A 604 9.460 -3.200 2.788 1.00 0.00 N ATOM 0 H LYS A 604 7.973 -0.623 0.283 1.00 0.00 H new ATOM 0 HA LYS A 604 8.131 -2.015 -2.157 1.00 0.00 H new ATOM 0 HB2 LYS A 604 6.139 -2.115 0.141 1.00 0.00 H new ATOM 0 HB3 LYS A 604 6.164 -3.275 -1.173 1.00 0.00 H new ATOM 0 HG2 LYS A 604 8.038 -4.340 -0.394 1.00 0.00 H new ATOM 0 HG3 LYS A 604 8.765 -2.865 0.214 1.00 0.00 H new ATOM 0 HD2 LYS A 604 6.926 -2.892 2.032 1.00 0.00 H new ATOM 0 HD3 LYS A 604 6.582 -4.529 1.511 1.00 0.00 H new ATOM 0 HE2 LYS A 604 8.111 -4.742 3.326 1.00 0.00 H new ATOM 0 HE3 LYS A 604 9.046 -5.068 1.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 604 10.073 -3.522 3.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 604 10.045 -2.956 1.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 604 8.926 -2.362 3.094 1.00 0.00 H new ATOM 162 N ARG A 605 6.455 -1.064 -3.696 1.00 0.00 N ATOM 163 CA ARG A 605 5.480 -0.525 -4.638 1.00 0.00 C ATOM 164 C ARG A 605 4.870 -1.635 -5.488 1.00 0.00 C ATOM 165 O ARG A 605 5.431 -2.725 -5.598 1.00 0.00 O ATOM 166 CB ARG A 605 6.137 0.522 -5.540 1.00 0.00 C ATOM 167 CG ARG A 605 7.430 0.045 -6.185 1.00 0.00 C ATOM 168 CD ARG A 605 7.374 0.154 -7.701 1.00 0.00 C ATOM 169 NE ARG A 605 8.149 -0.898 -8.355 1.00 0.00 N ATOM 170 CZ ARG A 605 9.473 -0.871 -8.486 1.00 0.00 C ATOM 171 NH1 ARG A 605 10.173 0.150 -8.008 1.00 0.00 N ATOM 172 NH2 ARG A 605 10.099 -1.867 -9.097 1.00 0.00 N ATOM 0 H ARG A 605 7.247 -1.537 -4.132 1.00 0.00 H new ATOM 0 HA ARG A 605 4.682 -0.053 -4.065 1.00 0.00 H new ATOM 0 HB2 ARG A 605 5.434 0.808 -6.323 1.00 0.00 H new ATOM 0 HB3 ARG A 605 6.342 1.418 -4.953 1.00 0.00 H new ATOM 0 HG2 ARG A 605 8.265 0.636 -5.808 1.00 0.00 H new ATOM 0 HG3 ARG A 605 7.618 -0.990 -5.901 1.00 0.00 H new ATOM 0 HD2 ARG A 605 6.336 0.098 -8.030 1.00 0.00 H new ATOM 0 HD3 ARG A 605 7.754 1.128 -8.009 1.00 0.00 H new ATOM 0 HE ARG A 605 7.646 -1.700 -8.733 1.00 0.00 H new ATOM 0 HH11 ARG A 605 9.696 0.919 -7.537 1.00 0.00 H new ATOM 0 HH12 ARG A 605 11.188 0.166 -8.111 1.00 0.00 H new ATOM 0 HH21 ARG A 605 9.566 -2.654 -9.467 1.00 0.00 H new ATOM 0 HH22 ARG A 605 11.114 -1.846 -9.197 1.00 0.00 H new ATOM 186 N PHE A 606 3.719 -1.348 -6.086 1.00 0.00 N ATOM 187 CA PHE A 606 3.031 -2.322 -6.928 1.00 0.00 C ATOM 188 C PHE A 606 2.437 -1.647 -8.160 1.00 0.00 C ATOM 189 O PHE A 606 2.568 -0.436 -8.341 1.00 0.00 O ATOM 190 CB PHE A 606 1.925 -3.027 -6.137 1.00 0.00 C ATOM 191 CG PHE A 606 2.326 -3.392 -4.736 1.00 0.00 C ATOM 192 CD1 PHE A 606 2.471 -2.413 -3.766 1.00 0.00 C ATOM 193 CD2 PHE A 606 2.559 -4.713 -4.389 1.00 0.00 C ATOM 194 CE1 PHE A 606 2.839 -2.744 -2.477 1.00 0.00 C ATOM 195 CE2 PHE A 606 2.928 -5.051 -3.101 1.00 0.00 C ATOM 196 CZ PHE A 606 3.068 -4.065 -2.143 1.00 0.00 C ATOM 0 H PHE A 606 3.242 -0.450 -6.004 1.00 0.00 H new ATOM 0 HA PHE A 606 3.761 -3.063 -7.254 1.00 0.00 H new ATOM 0 HB2 PHE A 606 1.049 -2.380 -6.098 1.00 0.00 H new ATOM 0 HB3 PHE A 606 1.630 -3.932 -6.669 1.00 0.00 H new ATOM 0 HD1 PHE A 606 2.294 -1.379 -4.021 1.00 0.00 H new ATOM 0 HD2 PHE A 606 2.451 -5.488 -5.134 1.00 0.00 H new ATOM 0 HE1 PHE A 606 2.948 -1.971 -1.731 1.00 0.00 H new ATOM 0 HE2 PHE A 606 3.107 -6.084 -2.843 1.00 0.00 H new ATOM 0 HZ PHE A 606 3.356 -4.326 -1.135 1.00 0.00 H new ATOM 206 N MET A 607 1.781 -2.437 -9.004 1.00 0.00 N ATOM 207 CA MET A 607 1.164 -1.914 -10.218 1.00 0.00 C ATOM 208 C MET A 607 -0.356 -2.056 -10.170 1.00 0.00 C ATOM 209 O MET A 607 -1.033 -1.908 -11.188 1.00 0.00 O ATOM 210 CB MET A 607 1.716 -2.638 -11.447 1.00 0.00 C ATOM 211 CG MET A 607 3.178 -2.333 -11.728 1.00 0.00 C ATOM 212 SD MET A 607 3.787 -3.157 -13.212 1.00 0.00 S ATOM 213 CE MET A 607 4.097 -1.751 -14.278 1.00 0.00 C ATOM 0 H MET A 607 1.663 -3.441 -8.870 1.00 0.00 H new ATOM 0 HA MET A 607 1.406 -0.854 -10.287 1.00 0.00 H new ATOM 0 HB2 MET A 607 1.598 -3.713 -11.309 1.00 0.00 H new ATOM 0 HB3 MET A 607 1.122 -2.362 -12.318 1.00 0.00 H new ATOM 0 HG2 MET A 607 3.306 -1.256 -11.837 1.00 0.00 H new ATOM 0 HG3 MET A 607 3.780 -2.641 -10.873 1.00 0.00 H new ATOM 0 HE1 MET A 607 4.479 -2.099 -15.238 1.00 0.00 H new ATOM 0 HE2 MET A 607 3.169 -1.202 -14.435 1.00 0.00 H new ATOM 0 HE3 MET A 607 4.832 -1.096 -13.811 1.00 0.00 H new ATOM 223 N ARG A 608 -0.890 -2.343 -8.985 1.00 0.00 N ATOM 224 CA ARG A 608 -2.329 -2.503 -8.813 1.00 0.00 C ATOM 225 C ARG A 608 -2.778 -1.954 -7.463 1.00 0.00 C ATOM 226 O ARG A 608 -2.051 -2.042 -6.473 1.00 0.00 O ATOM 227 CB ARG A 608 -2.718 -3.978 -8.930 1.00 0.00 C ATOM 228 CG ARG A 608 -2.599 -4.528 -10.342 1.00 0.00 C ATOM 229 CD ARG A 608 -2.175 -5.988 -10.337 1.00 0.00 C ATOM 230 NE ARG A 608 -0.722 -6.136 -10.326 1.00 0.00 N ATOM 231 CZ ARG A 608 -0.096 -7.308 -10.412 1.00 0.00 C ATOM 232 NH1 ARG A 608 -0.791 -8.434 -10.515 1.00 0.00 N ATOM 233 NH2 ARG A 608 1.229 -7.354 -10.395 1.00 0.00 N ATOM 0 H ARG A 608 -0.347 -2.469 -8.131 1.00 0.00 H new ATOM 0 HA ARG A 608 -2.829 -1.939 -9.601 1.00 0.00 H new ATOM 0 HB2 ARG A 608 -2.085 -4.566 -8.265 1.00 0.00 H new ATOM 0 HB3 ARG A 608 -3.745 -4.103 -8.586 1.00 0.00 H new ATOM 0 HG2 ARG A 608 -3.556 -4.428 -10.855 1.00 0.00 H new ATOM 0 HG3 ARG A 608 -1.873 -3.939 -10.903 1.00 0.00 H new ATOM 0 HD2 ARG A 608 -2.597 -6.485 -9.463 1.00 0.00 H new ATOM 0 HD3 ARG A 608 -2.584 -6.487 -11.216 1.00 0.00 H new ATOM 0 HE ARG A 608 -0.154 -5.293 -10.248 1.00 0.00 H new ATOM 0 HH11 ARG A 608 -1.810 -8.405 -10.529 1.00 0.00 H new ATOM 0 HH12 ARG A 608 -0.306 -9.329 -10.581 1.00 0.00 H new ATOM 0 HH21 ARG A 608 1.768 -6.492 -10.316 1.00 0.00 H new ATOM 0 HH22 ARG A 608 1.709 -8.252 -10.461 1.00 0.00 H new ATOM 247 N SER A 609 -3.979 -1.387 -7.430 1.00 0.00 N ATOM 248 CA SER A 609 -4.525 -0.824 -6.201 1.00 0.00 C ATOM 249 C SER A 609 -5.240 -1.891 -5.376 1.00 0.00 C ATOM 250 O SER A 609 -5.419 -1.738 -4.168 1.00 0.00 O ATOM 251 CB SER A 609 -5.492 0.317 -6.526 1.00 0.00 C ATOM 252 OG SER A 609 -6.116 0.115 -7.782 1.00 0.00 O ATOM 0 H SER A 609 -4.593 -1.305 -8.240 1.00 0.00 H new ATOM 0 HA SER A 609 -3.694 -0.435 -5.612 1.00 0.00 H new ATOM 0 HB2 SER A 609 -6.251 0.388 -5.747 1.00 0.00 H new ATOM 0 HB3 SER A 609 -4.953 1.264 -6.533 1.00 0.00 H new ATOM 0 HG SER A 609 -6.730 0.857 -7.965 1.00 0.00 H new ATOM 258 N ASP A 610 -5.651 -2.972 -6.035 1.00 0.00 N ATOM 259 CA ASP A 610 -6.350 -4.060 -5.359 1.00 0.00 C ATOM 260 C ASP A 610 -5.524 -4.608 -4.198 1.00 0.00 C ATOM 261 O ASP A 610 -6.037 -4.793 -3.094 1.00 0.00 O ATOM 262 CB ASP A 610 -6.666 -5.182 -6.350 1.00 0.00 C ATOM 263 CG ASP A 610 -7.968 -4.950 -7.091 1.00 0.00 C ATOM 264 OD1 ASP A 610 -8.237 -3.789 -7.468 1.00 0.00 O ATOM 265 OD2 ASP A 610 -8.718 -5.927 -7.295 1.00 0.00 O ATOM 0 H ASP A 610 -5.512 -3.117 -7.035 1.00 0.00 H new ATOM 0 HA ASP A 610 -7.282 -3.663 -4.957 1.00 0.00 H new ATOM 0 HB2 ASP A 610 -5.852 -5.267 -7.070 1.00 0.00 H new ATOM 0 HB3 ASP A 610 -6.719 -6.130 -5.816 1.00 0.00 H new ATOM 270 N HIS A 611 -4.245 -4.869 -4.452 1.00 0.00 N ATOM 271 CA HIS A 611 -3.358 -5.397 -3.427 1.00 0.00 C ATOM 272 C HIS A 611 -2.827 -4.282 -2.535 1.00 0.00 C ATOM 273 O HIS A 611 -2.660 -4.465 -1.329 1.00 0.00 O ATOM 274 CB HIS A 611 -2.192 -6.152 -4.068 1.00 0.00 C ATOM 275 CG HIS A 611 -2.618 -7.351 -4.859 1.00 0.00 C ATOM 276 ND1 HIS A 611 -1.896 -7.874 -5.909 1.00 0.00 N ATOM 277 CD2 HIS A 611 -3.719 -8.135 -4.734 1.00 0.00 C ATOM 278 CE1 HIS A 611 -2.566 -8.934 -6.380 1.00 0.00 C ATOM 279 NE2 HIS A 611 -3.679 -9.136 -5.700 1.00 0.00 N ATOM 0 H HIS A 611 -3.802 -4.723 -5.359 1.00 0.00 H new ATOM 0 HA HIS A 611 -3.933 -6.087 -2.809 1.00 0.00 H new ATOM 0 HB2 HIS A 611 -1.644 -5.472 -4.721 1.00 0.00 H new ATOM 0 HB3 HIS A 611 -1.501 -6.469 -3.286 1.00 0.00 H new ATOM 0 HD2 HIS A 611 -4.502 -8.003 -4.001 1.00 0.00 H new ATOM 0 HE1 HIS A 611 -2.238 -9.544 -7.209 1.00 0.00 H new ATOM 0 HE2 HIS A 611 -4.367 -9.873 -5.851 1.00 0.00 H new ATOM 287 N LEU A 612 -2.568 -3.125 -3.133 1.00 0.00 N ATOM 288 CA LEU A 612 -2.060 -1.980 -2.389 1.00 0.00 C ATOM 289 C LEU A 612 -3.044 -1.555 -1.301 1.00 0.00 C ATOM 290 O LEU A 612 -2.677 -0.844 -0.366 1.00 0.00 O ATOM 291 CB LEU A 612 -1.787 -0.810 -3.337 1.00 0.00 C ATOM 292 CG LEU A 612 -0.318 -0.610 -3.708 1.00 0.00 C ATOM 293 CD1 LEU A 612 -0.195 0.242 -4.962 1.00 0.00 C ATOM 294 CD2 LEU A 612 0.439 0.026 -2.552 1.00 0.00 C ATOM 0 H LEU A 612 -2.701 -2.956 -4.130 1.00 0.00 H new ATOM 0 HA LEU A 612 -1.126 -2.274 -1.910 1.00 0.00 H new ATOM 0 HB2 LEU A 612 -2.360 -0.962 -4.252 1.00 0.00 H new ATOM 0 HB3 LEU A 612 -2.158 0.106 -2.876 1.00 0.00 H new ATOM 0 HG LEU A 612 0.123 -1.586 -3.913 1.00 0.00 H new ATOM 0 HD11 LEU A 612 0.858 0.374 -5.211 1.00 0.00 H new ATOM 0 HD12 LEU A 612 -0.704 -0.253 -5.789 1.00 0.00 H new ATOM 0 HD13 LEU A 612 -0.651 1.216 -4.786 1.00 0.00 H new ATOM 0 HD21 LEU A 612 1.484 0.162 -2.832 1.00 0.00 H new ATOM 0 HD22 LEU A 612 -0.003 0.994 -2.317 1.00 0.00 H new ATOM 0 HD23 LEU A 612 0.379 -0.622 -1.678 1.00 0.00 H new ATOM 306 N SER A 613 -4.295 -1.993 -1.426 1.00 0.00 N ATOM 307 CA SER A 613 -5.321 -1.653 -0.448 1.00 0.00 C ATOM 308 C SER A 613 -5.105 -2.418 0.853 1.00 0.00 C ATOM 309 O SER A 613 -5.233 -1.859 1.943 1.00 0.00 O ATOM 310 CB SER A 613 -6.712 -1.958 -1.008 1.00 0.00 C ATOM 311 OG SER A 613 -6.998 -3.344 -0.936 1.00 0.00 O ATOM 0 H SER A 613 -4.620 -2.582 -2.193 1.00 0.00 H new ATOM 0 HA SER A 613 -5.248 -0.586 -0.238 1.00 0.00 H new ATOM 0 HB2 SER A 613 -7.463 -1.399 -0.450 1.00 0.00 H new ATOM 0 HB3 SER A 613 -6.772 -1.625 -2.044 1.00 0.00 H new ATOM 0 HG SER A 613 -6.676 -3.787 -1.749 1.00 0.00 H new ATOM 317 N LYS A 614 -4.775 -3.699 0.732 1.00 0.00 N ATOM 318 CA LYS A 614 -4.540 -4.541 1.900 1.00 0.00 C ATOM 319 C LYS A 614 -3.183 -4.235 2.526 1.00 0.00 C ATOM 320 O LYS A 614 -3.009 -4.344 3.740 1.00 0.00 O ATOM 321 CB LYS A 614 -4.614 -6.019 1.513 1.00 0.00 C ATOM 322 CG LYS A 614 -4.619 -6.960 2.707 1.00 0.00 C ATOM 323 CD LYS A 614 -3.206 -7.285 3.168 1.00 0.00 C ATOM 324 CE LYS A 614 -2.839 -8.730 2.868 1.00 0.00 C ATOM 325 NZ LYS A 614 -1.415 -9.020 3.191 1.00 0.00 N ATOM 0 H LYS A 614 -4.664 -4.177 -0.162 1.00 0.00 H new ATOM 0 HA LYS A 614 -5.316 -4.326 2.634 1.00 0.00 H new ATOM 0 HB2 LYS A 614 -5.516 -6.187 0.924 1.00 0.00 H new ATOM 0 HB3 LYS A 614 -3.766 -6.262 0.873 1.00 0.00 H new ATOM 0 HG2 LYS A 614 -5.175 -6.506 3.527 1.00 0.00 H new ATOM 0 HG3 LYS A 614 -5.137 -7.882 2.443 1.00 0.00 H new ATOM 0 HD2 LYS A 614 -2.499 -6.619 2.674 1.00 0.00 H new ATOM 0 HD3 LYS A 614 -3.121 -7.102 4.239 1.00 0.00 H new ATOM 0 HE2 LYS A 614 -3.484 -9.395 3.442 1.00 0.00 H new ATOM 0 HE3 LYS A 614 -3.022 -8.940 1.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 614 -1.205 -10.015 2.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 614 -0.798 -8.403 2.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 614 -1.246 -8.845 4.202 1.00 0.00 H new ATOM 339 N HIS A 615 -2.224 -3.853 1.689 1.00 0.00 N ATOM 340 CA HIS A 615 -0.880 -3.533 2.159 1.00 0.00 C ATOM 341 C HIS A 615 -0.890 -2.281 3.032 1.00 0.00 C ATOM 342 O HIS A 615 -0.294 -2.258 4.108 1.00 0.00 O ATOM 343 CB HIS A 615 0.062 -3.335 0.969 1.00 0.00 C ATOM 344 CG HIS A 615 1.467 -2.999 1.364 1.00 0.00 C ATOM 345 ND1 HIS A 615 2.550 -3.811 1.115 1.00 0.00 N ATOM 346 CD2 HIS A 615 1.957 -1.905 2.000 1.00 0.00 C ATOM 347 CE1 HIS A 615 3.641 -3.201 1.597 1.00 0.00 C ATOM 348 NE2 HIS A 615 3.336 -2.039 2.143 1.00 0.00 N ATOM 0 H HIS A 615 -2.352 -3.757 0.682 1.00 0.00 H new ATOM 0 HA HIS A 615 -0.523 -4.368 2.762 1.00 0.00 H new ATOM 0 HB2 HIS A 615 0.070 -4.244 0.368 1.00 0.00 H new ATOM 0 HB3 HIS A 615 -0.329 -2.538 0.336 1.00 0.00 H new ATOM 0 HD2 HIS A 615 1.371 -1.064 2.341 1.00 0.00 H new ATOM 0 HE1 HIS A 615 4.640 -3.607 1.545 1.00 0.00 H new ATOM 0 HE2 HIS A 615 3.977 -1.376 2.579 1.00 0.00 H new ATOM 356 N ILE A 616 -1.569 -1.240 2.561 1.00 0.00 N ATOM 357 CA ILE A 616 -1.654 0.014 3.301 1.00 0.00 C ATOM 358 C ILE A 616 -2.530 -0.138 4.541 1.00 0.00 C ATOM 359 O ILE A 616 -2.324 0.545 5.545 1.00 0.00 O ATOM 360 CB ILE A 616 -2.217 1.149 2.423 1.00 0.00 C ATOM 361 CG1 ILE A 616 -1.438 1.242 1.109 1.00 0.00 C ATOM 362 CG2 ILE A 616 -2.164 2.474 3.170 1.00 0.00 C ATOM 363 CD1 ILE A 616 -2.238 1.840 -0.027 1.00 0.00 C ATOM 0 H ILE A 616 -2.068 -1.240 1.671 1.00 0.00 H new ATOM 0 HA ILE A 616 -0.639 0.271 3.605 1.00 0.00 H new ATOM 0 HB ILE A 616 -3.259 0.926 2.192 1.00 0.00 H new ATOM 0 HG12 ILE A 616 -0.543 1.844 1.268 1.00 0.00 H new ATOM 0 HG13 ILE A 616 -1.105 0.245 0.822 1.00 0.00 H new ATOM 0 HG21 ILE A 616 -2.565 3.265 2.536 1.00 0.00 H new ATOM 0 HG22 ILE A 616 -2.758 2.402 4.081 1.00 0.00 H new ATOM 0 HG23 ILE A 616 -1.131 2.705 3.428 1.00 0.00 H new ATOM 0 HD11 ILE A 616 -1.623 1.875 -0.926 1.00 0.00 H new ATOM 0 HD12 ILE A 616 -3.119 1.226 -0.214 1.00 0.00 H new ATOM 0 HD13 ILE A 616 -2.549 2.850 0.239 1.00 0.00 H new ATOM 375 N LYS A 617 -3.508 -1.034 4.464 1.00 0.00 N ATOM 376 CA LYS A 617 -4.417 -1.274 5.580 1.00 0.00 C ATOM 377 C LYS A 617 -3.651 -1.673 6.838 1.00 0.00 C ATOM 378 O LYS A 617 -3.975 -1.229 7.940 1.00 0.00 O ATOM 379 CB LYS A 617 -5.427 -2.365 5.216 1.00 0.00 C ATOM 380 CG LYS A 617 -6.748 -1.821 4.696 1.00 0.00 C ATOM 381 CD LYS A 617 -7.792 -2.920 4.568 1.00 0.00 C ATOM 382 CE LYS A 617 -7.966 -3.358 3.123 1.00 0.00 C ATOM 383 NZ LYS A 617 -9.389 -3.654 2.799 1.00 0.00 N ATOM 0 H LYS A 617 -3.692 -1.607 3.640 1.00 0.00 H new ATOM 0 HA LYS A 617 -4.950 -0.346 5.784 1.00 0.00 H new ATOM 0 HB2 LYS A 617 -4.989 -3.017 4.460 1.00 0.00 H new ATOM 0 HB3 LYS A 617 -5.618 -2.980 6.095 1.00 0.00 H new ATOM 0 HG2 LYS A 617 -7.114 -1.047 5.370 1.00 0.00 H new ATOM 0 HG3 LYS A 617 -6.592 -1.351 3.725 1.00 0.00 H new ATOM 0 HD2 LYS A 617 -7.497 -3.776 5.176 1.00 0.00 H new ATOM 0 HD3 LYS A 617 -8.745 -2.565 4.959 1.00 0.00 H new ATOM 0 HE2 LYS A 617 -7.598 -2.575 2.460 1.00 0.00 H new ATOM 0 HE3 LYS A 617 -7.360 -4.244 2.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 617 -9.464 -3.949 1.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 617 -9.733 -4.419 3.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 617 -9.964 -2.801 2.952 1.00 0.00 H new ATOM 397 N THR A 618 -2.635 -2.513 6.668 1.00 0.00 N ATOM 398 CA THR A 618 -1.826 -2.970 7.793 1.00 0.00 C ATOM 399 C THR A 618 -0.934 -1.849 8.318 1.00 0.00 C ATOM 400 O THR A 618 -0.567 -1.835 9.493 1.00 0.00 O ATOM 401 CB THR A 618 -0.971 -4.170 7.381 1.00 0.00 C ATOM 402 OG1 THR A 618 -0.260 -4.682 8.494 1.00 0.00 O ATOM 403 CG2 THR A 618 0.038 -3.845 6.302 1.00 0.00 C ATOM 0 H THR A 618 -2.352 -2.891 5.764 1.00 0.00 H new ATOM 0 HA THR A 618 -2.502 -3.273 8.592 1.00 0.00 H new ATOM 0 HB THR A 618 -1.674 -4.904 6.987 1.00 0.00 H new ATOM 0 HG1 THR A 618 0.280 -5.450 8.212 1.00 0.00 H new ATOM 0 HG21 THR A 618 0.610 -4.740 6.058 1.00 0.00 H new ATOM 0 HG22 THR A 618 -0.482 -3.493 5.411 1.00 0.00 H new ATOM 0 HG23 THR A 618 0.714 -3.068 6.658 1.00 0.00 H new ATOM 411 N HIS A 619 -0.588 -0.910 7.442 1.00 0.00 N ATOM 412 CA HIS A 619 0.261 0.214 7.823 1.00 0.00 C ATOM 413 C HIS A 619 -0.431 1.092 8.860 1.00 0.00 C ATOM 414 O HIS A 619 0.220 1.680 9.724 1.00 0.00 O ATOM 415 CB HIS A 619 0.625 1.047 6.592 1.00 0.00 C ATOM 416 CG HIS A 619 1.950 0.688 5.996 1.00 0.00 C ATOM 417 ND1 HIS A 619 3.056 0.335 6.738 1.00 0.00 N ATOM 418 CD2 HIS A 619 2.337 0.627 4.697 1.00 0.00 C ATOM 419 CE1 HIS A 619 4.058 0.077 5.887 1.00 0.00 C ATOM 420 NE2 HIS A 619 3.673 0.239 4.635 1.00 0.00 N ATOM 0 H HIS A 619 -0.882 -0.905 6.465 1.00 0.00 H new ATOM 0 HA HIS A 619 1.174 -0.186 8.264 1.00 0.00 H new ATOM 0 HB2 HIS A 619 -0.150 0.921 5.836 1.00 0.00 H new ATOM 0 HB3 HIS A 619 0.633 2.102 6.867 1.00 0.00 H new ATOM 0 HD2 HIS A 619 1.709 0.845 3.846 1.00 0.00 H new ATOM 0 HE1 HIS A 619 5.051 -0.224 6.186 1.00 0.00 H new ATOM 0 HE2 HIS A 619 4.237 0.107 3.796 1.00 0.00 H new