USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 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 -168:sc= 0.164 USER MOD Set 1.2: A 602 CYS SG : rot -53:sc= -1.39 USER MOD Set 1.3: A 615 HIS : no HD1:sc= -0.642 K(o=-4.8,f=-6) USER MOD Set 1.4: A 619 HIS : no HE2:sc= -2.95 K(o=-4.8,f=-8.7!) 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 X(o=0,f=-0.042) 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+ -176:sc= 0 (180deg=-0.0103) USER MOD Single : A 618 THR OG1 : rot 51:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 77 N CYS A 599 3.081 2.673 -1.528 1.00 0.00 N ATOM 78 CA CYS A 599 2.639 2.871 -0.153 1.00 0.00 C ATOM 79 C CYS A 599 3.375 4.049 0.489 1.00 0.00 C ATOM 80 O CYS A 599 4.605 4.107 0.464 1.00 0.00 O ATOM 81 CB CYS A 599 2.878 1.601 0.661 1.00 0.00 C ATOM 82 SG CYS A 599 2.349 1.721 2.384 1.00 0.00 S ATOM 0 HA CYS A 599 1.572 3.095 -0.164 1.00 0.00 H new ATOM 0 HB2 CYS A 599 2.351 0.773 0.187 1.00 0.00 H new ATOM 0 HB3 CYS A 599 3.941 1.359 0.634 1.00 0.00 H new ATOM 0 HG CYS A 599 2.810 0.705 3.051 1.00 0.00 H new ATOM 87 N PRO A 600 2.633 5.011 1.068 1.00 0.00 N ATOM 88 CA PRO A 600 3.227 6.187 1.707 1.00 0.00 C ATOM 89 C PRO A 600 3.735 5.904 3.120 1.00 0.00 C ATOM 90 O PRO A 600 4.522 6.675 3.669 1.00 0.00 O ATOM 91 CB PRO A 600 2.062 7.173 1.747 1.00 0.00 C ATOM 92 CG PRO A 600 0.852 6.313 1.879 1.00 0.00 C ATOM 93 CD PRO A 600 1.158 5.034 1.140 1.00 0.00 C ATOM 0 HA PRO A 600 4.104 6.546 1.168 1.00 0.00 H new ATOM 0 HB2 PRO A 600 2.153 7.862 2.587 1.00 0.00 H new ATOM 0 HB3 PRO A 600 2.022 7.778 0.841 1.00 0.00 H new ATOM 0 HG2 PRO A 600 0.630 6.113 2.927 1.00 0.00 H new ATOM 0 HG3 PRO A 600 -0.023 6.806 1.456 1.00 0.00 H new ATOM 0 HD2 PRO A 600 0.770 4.164 1.669 1.00 0.00 H new ATOM 0 HD3 PRO A 600 0.709 5.029 0.147 1.00 0.00 H new ATOM 101 N GLU A 601 3.278 4.802 3.708 1.00 0.00 N ATOM 102 CA GLU A 601 3.687 4.432 5.059 1.00 0.00 C ATOM 103 C GLU A 601 4.891 3.491 5.044 1.00 0.00 C ATOM 104 O GLU A 601 5.166 2.810 6.032 1.00 0.00 O ATOM 105 CB GLU A 601 2.524 3.774 5.803 1.00 0.00 C ATOM 106 CG GLU A 601 1.250 4.604 5.796 1.00 0.00 C ATOM 107 CD GLU A 601 0.911 5.165 7.164 1.00 0.00 C ATOM 108 OE1 GLU A 601 1.049 4.424 8.160 1.00 0.00 O ATOM 109 OE2 GLU A 601 0.509 6.344 7.239 1.00 0.00 O ATOM 0 H GLU A 601 2.626 4.151 3.271 1.00 0.00 H new ATOM 0 HA GLU A 601 3.979 5.346 5.577 1.00 0.00 H new ATOM 0 HB2 GLU A 601 2.318 2.803 5.352 1.00 0.00 H new ATOM 0 HB3 GLU A 601 2.822 3.589 6.835 1.00 0.00 H new ATOM 0 HG2 GLU A 601 1.360 5.425 5.088 1.00 0.00 H new ATOM 0 HG3 GLU A 601 0.422 3.989 5.444 1.00 0.00 H new ATOM 116 N CYS A 602 5.609 3.458 3.924 1.00 0.00 N ATOM 117 CA CYS A 602 6.784 2.602 3.794 1.00 0.00 C ATOM 118 C CYS A 602 7.460 2.814 2.438 1.00 0.00 C ATOM 119 O CYS A 602 6.973 3.581 1.608 1.00 0.00 O ATOM 120 CB CYS A 602 6.395 1.130 3.978 1.00 0.00 C ATOM 121 SG CYS A 602 5.430 0.434 2.618 1.00 0.00 S ATOM 0 H CYS A 602 5.398 4.013 3.095 1.00 0.00 H new ATOM 0 HA CYS A 602 7.495 2.873 4.575 1.00 0.00 H new ATOM 0 HB2 CYS A 602 7.303 0.540 4.101 1.00 0.00 H new ATOM 0 HB3 CYS A 602 5.823 1.031 4.901 1.00 0.00 H new ATOM 0 HG CYS A 602 4.393 1.185 2.393 1.00 0.00 H new ATOM 126 N PRO A 603 8.598 2.141 2.200 1.00 0.00 N ATOM 127 CA PRO A 603 9.342 2.260 0.955 1.00 0.00 C ATOM 128 C PRO A 603 8.908 1.240 -0.096 1.00 0.00 C ATOM 129 O PRO A 603 9.227 1.381 -1.276 1.00 0.00 O ATOM 130 CB PRO A 603 10.779 2.000 1.402 1.00 0.00 C ATOM 131 CG PRO A 603 10.674 1.118 2.611 1.00 0.00 C ATOM 132 CD PRO A 603 9.255 1.213 3.129 1.00 0.00 C ATOM 0 HA PRO A 603 9.189 3.225 0.472 1.00 0.00 H new ATOM 0 HB2 PRO A 603 11.353 1.515 0.612 1.00 0.00 H new ATOM 0 HB3 PRO A 603 11.290 2.933 1.641 1.00 0.00 H new ATOM 0 HG2 PRO A 603 10.919 0.087 2.355 1.00 0.00 H new ATOM 0 HG3 PRO A 603 11.383 1.433 3.377 1.00 0.00 H new ATOM 0 HD2 PRO A 603 8.766 0.239 3.133 1.00 0.00 H new ATOM 0 HD3 PRO A 603 9.228 1.587 4.152 1.00 0.00 H new ATOM 140 N LYS A 604 8.180 0.213 0.336 1.00 0.00 N ATOM 141 CA LYS A 604 7.708 -0.822 -0.577 1.00 0.00 C ATOM 142 C LYS A 604 6.812 -0.226 -1.658 1.00 0.00 C ATOM 143 O LYS A 604 5.974 0.632 -1.379 1.00 0.00 O ATOM 144 CB LYS A 604 6.947 -1.904 0.193 1.00 0.00 C ATOM 145 CG LYS A 604 7.829 -3.045 0.673 1.00 0.00 C ATOM 146 CD LYS A 604 8.099 -2.955 2.167 1.00 0.00 C ATOM 147 CE LYS A 604 9.498 -2.431 2.450 1.00 0.00 C ATOM 148 NZ LYS A 604 9.883 -2.613 3.877 1.00 0.00 N ATOM 0 H LYS A 604 7.906 0.076 1.309 1.00 0.00 H new ATOM 0 HA LYS A 604 8.577 -1.271 -1.057 1.00 0.00 H new ATOM 0 HB2 LYS A 604 6.456 -1.449 1.053 1.00 0.00 H new ATOM 0 HB3 LYS A 604 6.161 -2.307 -0.445 1.00 0.00 H new ATOM 0 HG2 LYS A 604 7.349 -3.997 0.446 1.00 0.00 H new ATOM 0 HG3 LYS A 604 8.774 -3.028 0.130 1.00 0.00 H new ATOM 0 HD2 LYS A 604 7.363 -2.299 2.632 1.00 0.00 H new ATOM 0 HD3 LYS A 604 7.980 -3.940 2.619 1.00 0.00 H new ATOM 0 HE2 LYS A 604 10.215 -2.948 1.812 1.00 0.00 H new ATOM 0 HE3 LYS A 604 9.548 -1.373 2.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 604 10.843 -2.243 4.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 604 9.214 -2.099 4.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 604 9.861 -3.625 4.116 1.00 0.00 H new ATOM 162 N ARG A 605 6.994 -0.684 -2.892 1.00 0.00 N ATOM 163 CA ARG A 605 6.201 -0.194 -4.014 1.00 0.00 C ATOM 164 C ARG A 605 5.344 -1.309 -4.604 1.00 0.00 C ATOM 165 O ARG A 605 5.653 -2.491 -4.451 1.00 0.00 O ATOM 166 CB ARG A 605 7.114 0.389 -5.095 1.00 0.00 C ATOM 167 CG ARG A 605 8.095 1.424 -4.569 1.00 0.00 C ATOM 168 CD ARG A 605 8.402 2.482 -5.616 1.00 0.00 C ATOM 169 NE ARG A 605 9.160 3.600 -5.058 1.00 0.00 N ATOM 170 CZ ARG A 605 9.851 4.467 -5.794 1.00 0.00 C ATOM 171 NH1 ARG A 605 9.884 4.350 -7.116 1.00 0.00 N ATOM 172 NH2 ARG A 605 10.512 5.455 -5.206 1.00 0.00 N ATOM 0 H ARG A 605 7.683 -1.394 -3.141 1.00 0.00 H new ATOM 0 HA ARG A 605 5.540 0.590 -3.644 1.00 0.00 H new ATOM 0 HB2 ARG A 605 7.671 -0.422 -5.565 1.00 0.00 H new ATOM 0 HB3 ARG A 605 6.499 0.845 -5.871 1.00 0.00 H new ATOM 0 HG2 ARG A 605 7.682 1.900 -3.680 1.00 0.00 H new ATOM 0 HG3 ARG A 605 9.019 0.931 -4.267 1.00 0.00 H new ATOM 0 HD2 ARG A 605 8.968 2.032 -6.432 1.00 0.00 H new ATOM 0 HD3 ARG A 605 7.469 2.853 -6.041 1.00 0.00 H new ATOM 0 HE ARG A 605 9.159 3.723 -4.045 1.00 0.00 H new ATOM 0 HH11 ARG A 605 9.378 3.592 -7.574 1.00 0.00 H new ATOM 0 HH12 ARG A 605 10.416 5.018 -7.674 1.00 0.00 H new ATOM 0 HH21 ARG A 605 10.490 5.550 -4.191 1.00 0.00 H new ATOM 0 HH22 ARG A 605 11.042 6.120 -5.769 1.00 0.00 H new ATOM 186 N PHE A 606 4.265 -0.924 -5.279 1.00 0.00 N ATOM 187 CA PHE A 606 3.361 -1.891 -5.892 1.00 0.00 C ATOM 188 C PHE A 606 3.136 -1.566 -7.365 1.00 0.00 C ATOM 189 O PHE A 606 3.497 -0.487 -7.834 1.00 0.00 O ATOM 190 CB PHE A 606 2.022 -1.909 -5.153 1.00 0.00 C ATOM 191 CG PHE A 606 2.110 -2.470 -3.763 1.00 0.00 C ATOM 192 CD1 PHE A 606 2.887 -1.848 -2.798 1.00 0.00 C ATOM 193 CD2 PHE A 606 1.417 -3.620 -3.420 1.00 0.00 C ATOM 194 CE1 PHE A 606 2.971 -2.363 -1.519 1.00 0.00 C ATOM 195 CE2 PHE A 606 1.497 -4.139 -2.142 1.00 0.00 C ATOM 196 CZ PHE A 606 2.275 -3.510 -1.190 1.00 0.00 C ATOM 0 H PHE A 606 3.996 0.050 -5.415 1.00 0.00 H new ATOM 0 HA PHE A 606 3.821 -2.877 -5.821 1.00 0.00 H new ATOM 0 HB2 PHE A 606 1.631 -0.893 -5.102 1.00 0.00 H new ATOM 0 HB3 PHE A 606 1.307 -2.497 -5.728 1.00 0.00 H new ATOM 0 HD1 PHE A 606 3.433 -0.951 -3.049 1.00 0.00 H new ATOM 0 HD2 PHE A 606 0.807 -4.116 -4.160 1.00 0.00 H new ATOM 0 HE1 PHE A 606 3.580 -1.869 -0.777 1.00 0.00 H new ATOM 0 HE2 PHE A 606 0.952 -5.036 -1.888 1.00 0.00 H new ATOM 0 HZ PHE A 606 2.339 -3.914 -0.190 1.00 0.00 H new ATOM 206 N MET A 607 2.536 -2.506 -8.089 1.00 0.00 N ATOM 207 CA MET A 607 2.262 -2.317 -9.509 1.00 0.00 C ATOM 208 C MET A 607 0.763 -2.390 -9.792 1.00 0.00 C ATOM 209 O MET A 607 0.348 -2.679 -10.915 1.00 0.00 O ATOM 210 CB MET A 607 3.000 -3.371 -10.336 1.00 0.00 C ATOM 211 CG MET A 607 4.508 -3.350 -10.143 1.00 0.00 C ATOM 212 SD MET A 607 5.077 -4.604 -8.979 1.00 0.00 S ATOM 213 CE MET A 607 6.845 -4.550 -9.263 1.00 0.00 C ATOM 0 H MET A 607 2.231 -3.405 -7.716 1.00 0.00 H new ATOM 0 HA MET A 607 2.618 -1.326 -9.792 1.00 0.00 H new ATOM 0 HB2 MET A 607 2.622 -4.358 -10.071 1.00 0.00 H new ATOM 0 HB3 MET A 607 2.775 -3.216 -11.391 1.00 0.00 H new ATOM 0 HG2 MET A 607 4.996 -3.505 -11.105 1.00 0.00 H new ATOM 0 HG3 MET A 607 4.811 -2.365 -9.787 1.00 0.00 H new ATOM 0 HE1 MET A 607 7.340 -5.273 -8.614 1.00 0.00 H new ATOM 0 HE2 MET A 607 7.054 -4.795 -10.304 1.00 0.00 H new ATOM 0 HE3 MET A 607 7.218 -3.550 -9.043 1.00 0.00 H new ATOM 223 N ARG A 608 -0.045 -2.125 -8.769 1.00 0.00 N ATOM 224 CA ARG A 608 -1.496 -2.160 -8.913 1.00 0.00 C ATOM 225 C ARG A 608 -2.175 -1.546 -7.693 1.00 0.00 C ATOM 226 O ARG A 608 -1.662 -1.629 -6.578 1.00 0.00 O ATOM 227 CB ARG A 608 -1.976 -3.599 -9.109 1.00 0.00 C ATOM 228 CG ARG A 608 -3.366 -3.698 -9.717 1.00 0.00 C ATOM 229 CD ARG A 608 -3.379 -3.218 -11.159 1.00 0.00 C ATOM 230 NE ARG A 608 -4.299 -3.995 -11.987 1.00 0.00 N ATOM 231 CZ ARG A 608 -4.104 -5.270 -12.315 1.00 0.00 C ATOM 232 NH1 ARG A 608 -3.025 -5.915 -11.889 1.00 0.00 N ATOM 233 NH2 ARG A 608 -4.990 -5.902 -13.072 1.00 0.00 N ATOM 0 H ARG A 608 0.281 -1.884 -7.833 1.00 0.00 H new ATOM 0 HA ARG A 608 -1.765 -1.574 -9.792 1.00 0.00 H new ATOM 0 HB2 ARG A 608 -1.269 -4.125 -9.751 1.00 0.00 H new ATOM 0 HB3 ARG A 608 -1.972 -4.109 -8.146 1.00 0.00 H new ATOM 0 HG2 ARG A 608 -3.711 -4.731 -9.673 1.00 0.00 H new ATOM 0 HG3 ARG A 608 -4.065 -3.104 -9.128 1.00 0.00 H new ATOM 0 HD2 ARG A 608 -3.665 -2.167 -11.188 1.00 0.00 H new ATOM 0 HD3 ARG A 608 -2.373 -3.286 -11.573 1.00 0.00 H new ATOM 0 HE ARG A 608 -5.140 -3.533 -12.334 1.00 0.00 H new ATOM 0 HH11 ARG A 608 -2.340 -5.434 -11.307 1.00 0.00 H new ATOM 0 HH12 ARG A 608 -2.881 -6.892 -12.144 1.00 0.00 H new ATOM 0 HH21 ARG A 608 -5.821 -5.411 -13.403 1.00 0.00 H new ATOM 0 HH22 ARG A 608 -4.841 -6.879 -13.324 1.00 0.00 H new ATOM 247 N SER A 609 -3.332 -0.930 -7.913 1.00 0.00 N ATOM 248 CA SER A 609 -4.079 -0.303 -6.829 1.00 0.00 C ATOM 249 C SER A 609 -5.154 -1.241 -6.286 1.00 0.00 C ATOM 250 O SER A 609 -6.112 -0.799 -5.653 1.00 0.00 O ATOM 251 CB SER A 609 -4.718 1.002 -7.310 1.00 0.00 C ATOM 252 OG SER A 609 -3.965 2.125 -6.888 1.00 0.00 O ATOM 0 H SER A 609 -3.772 -0.852 -8.830 1.00 0.00 H new ATOM 0 HA SER A 609 -3.379 -0.083 -6.023 1.00 0.00 H new ATOM 0 HB2 SER A 609 -4.789 0.996 -8.398 1.00 0.00 H new ATOM 0 HB3 SER A 609 -5.735 1.076 -6.924 1.00 0.00 H new ATOM 0 HG SER A 609 -4.393 2.946 -7.210 1.00 0.00 H new ATOM 258 N ASP A 610 -4.986 -2.537 -6.531 1.00 0.00 N ATOM 259 CA ASP A 610 -5.940 -3.532 -6.059 1.00 0.00 C ATOM 260 C ASP A 610 -5.415 -4.221 -4.805 1.00 0.00 C ATOM 261 O ASP A 610 -6.156 -4.442 -3.847 1.00 0.00 O ATOM 262 CB ASP A 610 -6.214 -4.568 -7.150 1.00 0.00 C ATOM 263 CG ASP A 610 -7.665 -5.008 -7.180 1.00 0.00 C ATOM 264 OD1 ASP A 610 -8.341 -4.893 -6.136 1.00 0.00 O ATOM 265 OD2 ASP A 610 -8.124 -5.467 -8.246 1.00 0.00 O ATOM 0 H ASP A 610 -4.199 -2.921 -7.053 1.00 0.00 H new ATOM 0 HA ASP A 610 -6.873 -3.024 -5.815 1.00 0.00 H new ATOM 0 HB2 ASP A 610 -5.944 -4.150 -8.120 1.00 0.00 H new ATOM 0 HB3 ASP A 610 -5.577 -5.438 -6.989 1.00 0.00 H new ATOM 270 N HIS A 611 -4.129 -4.555 -4.820 1.00 0.00 N ATOM 271 CA HIS A 611 -3.496 -5.214 -3.690 1.00 0.00 C ATOM 272 C HIS A 611 -3.055 -4.198 -2.642 1.00 0.00 C ATOM 273 O HIS A 611 -2.999 -4.506 -1.451 1.00 0.00 O ATOM 274 CB HIS A 611 -2.294 -6.034 -4.160 1.00 0.00 C ATOM 275 CG HIS A 611 -1.907 -7.126 -3.212 1.00 0.00 C ATOM 276 ND1 HIS A 611 -1.132 -6.931 -2.091 1.00 0.00 N ATOM 277 CD2 HIS A 611 -2.208 -8.450 -3.234 1.00 0.00 C ATOM 278 CE1 HIS A 611 -0.987 -8.115 -1.480 1.00 0.00 C ATOM 279 NE2 HIS A 611 -1.622 -9.070 -2.134 1.00 0.00 N ATOM 0 H HIS A 611 -3.505 -4.378 -5.607 1.00 0.00 H new ATOM 0 HA HIS A 611 -4.228 -5.882 -3.235 1.00 0.00 H new ATOM 0 HB2 HIS A 611 -2.521 -6.472 -5.132 1.00 0.00 H new ATOM 0 HB3 HIS A 611 -1.443 -5.368 -4.301 1.00 0.00 H new ATOM 0 HD2 HIS A 611 -2.807 -8.943 -3.985 1.00 0.00 H new ATOM 0 HE1 HIS A 611 -0.424 -8.268 -0.571 1.00 0.00 H new ATOM 0 HE2 HIS A 611 -1.673 -10.058 -1.885 1.00 0.00 H new ATOM 287 N LEU A 612 -2.745 -2.985 -3.091 1.00 0.00 N ATOM 288 CA LEU A 612 -2.311 -1.925 -2.189 1.00 0.00 C ATOM 289 C LEU A 612 -3.372 -1.642 -1.127 1.00 0.00 C ATOM 290 O LEU A 612 -3.069 -1.095 -0.066 1.00 0.00 O ATOM 291 CB LEU A 612 -2.003 -0.651 -2.979 1.00 0.00 C ATOM 292 CG LEU A 612 -0.525 -0.262 -3.028 1.00 0.00 C ATOM 293 CD1 LEU A 612 -0.312 0.908 -3.977 1.00 0.00 C ATOM 294 CD2 LEU A 612 -0.018 0.080 -1.635 1.00 0.00 C ATOM 0 H LEU A 612 -2.786 -2.713 -4.073 1.00 0.00 H new ATOM 0 HA LEU A 612 -1.404 -2.258 -1.685 1.00 0.00 H new ATOM 0 HB2 LEU A 612 -2.364 -0.778 -4.000 1.00 0.00 H new ATOM 0 HB3 LEU A 612 -2.566 0.174 -2.543 1.00 0.00 H new ATOM 0 HG LEU A 612 0.043 -1.114 -3.401 1.00 0.00 H new ATOM 0 HD11 LEU A 612 0.746 1.171 -3.999 1.00 0.00 H new ATOM 0 HD12 LEU A 612 -0.637 0.628 -4.979 1.00 0.00 H new ATOM 0 HD13 LEU A 612 -0.892 1.765 -3.634 1.00 0.00 H new ATOM 0 HD21 LEU A 612 1.036 0.355 -1.688 1.00 0.00 H new ATOM 0 HD22 LEU A 612 -0.591 0.916 -1.234 1.00 0.00 H new ATOM 0 HD23 LEU A 612 -0.135 -0.785 -0.983 1.00 0.00 H new ATOM 306 N SER A 613 -4.615 -2.016 -1.417 1.00 0.00 N ATOM 307 CA SER A 613 -5.714 -1.800 -0.483 1.00 0.00 C ATOM 308 C SER A 613 -5.554 -2.675 0.755 1.00 0.00 C ATOM 309 O SER A 613 -5.821 -2.238 1.875 1.00 0.00 O ATOM 310 CB SER A 613 -7.053 -2.094 -1.161 1.00 0.00 C ATOM 311 OG SER A 613 -7.397 -1.069 -2.077 1.00 0.00 O ATOM 0 H SER A 613 -4.885 -2.469 -2.290 1.00 0.00 H new ATOM 0 HA SER A 613 -5.695 -0.755 -0.173 1.00 0.00 H new ATOM 0 HB2 SER A 613 -6.998 -3.049 -1.683 1.00 0.00 H new ATOM 0 HB3 SER A 613 -7.833 -2.188 -0.406 1.00 0.00 H new ATOM 0 HG SER A 613 -8.256 -1.281 -2.498 1.00 0.00 H new ATOM 317 N LYS A 614 -5.117 -3.913 0.547 1.00 0.00 N ATOM 318 CA LYS A 614 -4.921 -4.850 1.647 1.00 0.00 C ATOM 319 C LYS A 614 -3.654 -4.516 2.428 1.00 0.00 C ATOM 320 O LYS A 614 -3.583 -4.736 3.637 1.00 0.00 O ATOM 321 CB LYS A 614 -4.845 -6.283 1.116 1.00 0.00 C ATOM 322 CG LYS A 614 -6.096 -6.724 0.375 1.00 0.00 C ATOM 323 CD LYS A 614 -6.166 -8.237 0.249 1.00 0.00 C ATOM 324 CE LYS A 614 -7.506 -8.689 -0.309 1.00 0.00 C ATOM 325 NZ LYS A 614 -7.907 -10.022 0.218 1.00 0.00 N ATOM 0 H LYS A 614 -4.892 -4.290 -0.373 1.00 0.00 H new ATOM 0 HA LYS A 614 -5.774 -4.764 2.321 1.00 0.00 H new ATOM 0 HB2 LYS A 614 -3.988 -6.369 0.448 1.00 0.00 H new ATOM 0 HB3 LYS A 614 -4.669 -6.962 1.950 1.00 0.00 H new ATOM 0 HG2 LYS A 614 -6.979 -6.361 0.901 1.00 0.00 H new ATOM 0 HG3 LYS A 614 -6.109 -6.274 -0.618 1.00 0.00 H new ATOM 0 HD2 LYS A 614 -5.364 -8.586 -0.401 1.00 0.00 H new ATOM 0 HD3 LYS A 614 -6.006 -8.692 1.226 1.00 0.00 H new ATOM 0 HE2 LYS A 614 -8.271 -7.954 -0.057 1.00 0.00 H new ATOM 0 HE3 LYS A 614 -7.451 -8.731 -1.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 614 -8.826 -10.293 -0.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 614 -7.191 -10.729 -0.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 614 -7.985 -9.977 1.254 1.00 0.00 H new ATOM 339 N HIS A 615 -2.657 -3.984 1.730 1.00 0.00 N ATOM 340 CA HIS A 615 -1.392 -3.620 2.359 1.00 0.00 C ATOM 341 C HIS A 615 -1.568 -2.417 3.281 1.00 0.00 C ATOM 342 O HIS A 615 -1.086 -2.415 4.413 1.00 0.00 O ATOM 343 CB HIS A 615 -0.338 -3.311 1.294 1.00 0.00 C ATOM 344 CG HIS A 615 1.029 -3.070 1.856 1.00 0.00 C ATOM 345 ND1 HIS A 615 1.941 -4.070 2.111 1.00 0.00 N ATOM 346 CD2 HIS A 615 1.636 -1.910 2.214 1.00 0.00 C ATOM 347 CE1 HIS A 615 3.048 -3.500 2.605 1.00 0.00 C ATOM 348 NE2 HIS A 615 2.914 -2.190 2.687 1.00 0.00 N ATOM 0 H HIS A 615 -2.700 -3.795 0.729 1.00 0.00 H new ATOM 0 HA HIS A 615 -1.056 -4.467 2.957 1.00 0.00 H new ATOM 0 HB2 HIS A 615 -0.291 -4.141 0.590 1.00 0.00 H new ATOM 0 HB3 HIS A 615 -0.650 -2.432 0.730 1.00 0.00 H new ATOM 0 HD2 HIS A 615 1.197 -0.926 2.143 1.00 0.00 H new ATOM 0 HE1 HIS A 615 3.935 -4.042 2.898 1.00 0.00 H new ATOM 0 HE2 HIS A 615 3.605 -1.521 3.027 1.00 0.00 H new ATOM 356 N ILE A 616 -2.260 -1.395 2.787 1.00 0.00 N ATOM 357 CA ILE A 616 -2.498 -0.185 3.567 1.00 0.00 C ATOM 358 C ILE A 616 -3.454 -0.455 4.724 1.00 0.00 C ATOM 359 O ILE A 616 -3.379 0.194 5.767 1.00 0.00 O ATOM 360 CB ILE A 616 -3.071 0.946 2.690 1.00 0.00 C ATOM 361 CG1 ILE A 616 -2.190 1.163 1.458 1.00 0.00 C ATOM 362 CG2 ILE A 616 -3.193 2.232 3.493 1.00 0.00 C ATOM 363 CD1 ILE A 616 -2.943 1.711 0.265 1.00 0.00 C ATOM 0 H ILE A 616 -2.665 -1.380 1.851 1.00 0.00 H new ATOM 0 HA ILE A 616 -1.533 0.130 3.965 1.00 0.00 H new ATOM 0 HB ILE A 616 -4.067 0.655 2.355 1.00 0.00 H new ATOM 0 HG12 ILE A 616 -1.383 1.849 1.715 1.00 0.00 H new ATOM 0 HG13 ILE A 616 -1.727 0.216 1.181 1.00 0.00 H new ATOM 0 HG21 ILE A 616 -3.599 3.020 2.859 1.00 0.00 H new ATOM 0 HG22 ILE A 616 -3.858 2.070 4.341 1.00 0.00 H new ATOM 0 HG23 ILE A 616 -2.209 2.529 3.856 1.00 0.00 H new ATOM 0 HD11 ILE A 616 -2.256 1.840 -0.571 1.00 0.00 H new ATOM 0 HD12 ILE A 616 -3.733 1.015 -0.018 1.00 0.00 H new ATOM 0 HD13 ILE A 616 -3.384 2.674 0.524 1.00 0.00 H new ATOM 375 N LYS A 617 -4.354 -1.414 4.533 1.00 0.00 N ATOM 376 CA LYS A 617 -5.323 -1.765 5.564 1.00 0.00 C ATOM 377 C LYS A 617 -4.619 -2.258 6.823 1.00 0.00 C ATOM 378 O LYS A 617 -5.102 -2.057 7.937 1.00 0.00 O ATOM 379 CB LYS A 617 -6.284 -2.837 5.046 1.00 0.00 C ATOM 380 CG LYS A 617 -7.657 -2.296 4.680 1.00 0.00 C ATOM 381 CD LYS A 617 -8.433 -3.283 3.822 1.00 0.00 C ATOM 382 CE LYS A 617 -9.671 -2.641 3.217 1.00 0.00 C ATOM 383 NZ LYS A 617 -10.644 -2.218 4.261 1.00 0.00 N ATOM 0 H LYS A 617 -4.432 -1.961 3.676 1.00 0.00 H new ATOM 0 HA LYS A 617 -5.892 -0.870 5.815 1.00 0.00 H new ATOM 0 HB2 LYS A 617 -5.845 -3.314 4.170 1.00 0.00 H new ATOM 0 HB3 LYS A 617 -6.398 -3.610 5.806 1.00 0.00 H new ATOM 0 HG2 LYS A 617 -8.219 -2.082 5.589 1.00 0.00 H new ATOM 0 HG3 LYS A 617 -7.547 -1.354 4.144 1.00 0.00 H new ATOM 0 HD2 LYS A 617 -7.790 -3.658 3.026 1.00 0.00 H new ATOM 0 HD3 LYS A 617 -8.725 -4.141 4.427 1.00 0.00 H new ATOM 0 HE2 LYS A 617 -9.377 -1.776 2.623 1.00 0.00 H new ATOM 0 HE3 LYS A 617 -10.151 -3.346 2.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 617 -11.502 -1.847 3.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 617 -10.892 -3.035 4.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 617 -10.218 -1.476 4.852 1.00 0.00 H new ATOM 397 N THR A 618 -3.472 -2.903 6.636 1.00 0.00 N ATOM 398 CA THR A 618 -2.698 -3.424 7.755 1.00 0.00 C ATOM 399 C THR A 618 -1.918 -2.306 8.438 1.00 0.00 C ATOM 400 O THR A 618 -1.672 -2.354 9.643 1.00 0.00 O ATOM 401 CB THR A 618 -1.741 -4.516 7.273 1.00 0.00 C ATOM 402 OG1 THR A 618 -1.479 -4.381 5.886 1.00 0.00 O ATOM 403 CG2 THR A 618 -2.265 -5.916 7.510 1.00 0.00 C ATOM 0 H THR A 618 -3.059 -3.077 5.720 1.00 0.00 H new ATOM 0 HA THR A 618 -3.389 -3.854 8.480 1.00 0.00 H new ATOM 0 HB THR A 618 -0.831 -4.382 7.858 1.00 0.00 H new ATOM 0 HG1 THR A 618 -1.208 -3.459 5.693 1.00 0.00 H new ATOM 0 HG21 THR A 618 -1.539 -6.643 7.146 1.00 0.00 H new ATOM 0 HG22 THR A 618 -2.427 -6.068 8.577 1.00 0.00 H new ATOM 0 HG23 THR A 618 -3.207 -6.047 6.978 1.00 0.00 H new ATOM 411 N HIS A 619 -1.536 -1.298 7.660 1.00 0.00 N ATOM 412 CA HIS A 619 -0.788 -0.165 8.190 1.00 0.00 C ATOM 413 C HIS A 619 -1.594 0.565 9.260 1.00 0.00 C ATOM 414 O HIS A 619 -1.029 1.181 10.163 1.00 0.00 O ATOM 415 CB HIS A 619 -0.420 0.802 7.063 1.00 0.00 C ATOM 416 CG HIS A 619 0.881 0.476 6.397 1.00 0.00 C ATOM 417 ND1 HIS A 619 1.980 -0.022 7.061 1.00 0.00 N ATOM 418 CD2 HIS A 619 1.249 0.588 5.095 1.00 0.00 C ATOM 419 CE1 HIS A 619 2.961 -0.192 6.163 1.00 0.00 C ATOM 420 NE2 HIS A 619 2.567 0.163 4.955 1.00 0.00 N ATOM 0 H HIS A 619 -1.732 -1.243 6.661 1.00 0.00 H new ATOM 0 HA HIS A 619 0.126 -0.545 8.645 1.00 0.00 H new ATOM 0 HB2 HIS A 619 -1.213 0.795 6.316 1.00 0.00 H new ATOM 0 HB3 HIS A 619 -0.370 1.814 7.465 1.00 0.00 H new ATOM 0 HD1 HIS A 619 2.037 -0.225 8.059 1.00 0.00 H new ATOM 0 HD2 HIS A 619 0.619 0.949 4.295 1.00 0.00 H new ATOM 0 HE1 HIS A 619 3.945 -0.570 6.398 1.00 0.00 H new