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 90:sc= -2.35 USER MOD Set 1.2: A 602 CYS SG : rot -148:sc= -0.947 USER MOD Set 1.3: A 615 HIS : no HE2:sc= -1.85 K(o=-6.3,f=-13!) USER MOD Set 1.4: A 619 HIS : no HD1:sc= -1.16 K(o=-6.3,f=-12!) USER MOD Single : A 604 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 607 MET CE :methyl -170:sc=-0.00779 (180deg=-0.16) 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=-0.0065) 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 60:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 77 N CYS A 599 3.857 2.882 -1.787 1.00 0.00 N ATOM 78 CA CYS A 599 3.497 3.142 -0.397 1.00 0.00 C ATOM 79 C CYS A 599 4.325 4.289 0.180 1.00 0.00 C ATOM 80 O CYS A 599 5.518 4.406 -0.100 1.00 0.00 O ATOM 81 CB CYS A 599 3.698 1.883 0.446 1.00 0.00 C ATOM 82 SG CYS A 599 2.234 1.386 1.380 1.00 0.00 S ATOM 0 HA CYS A 599 2.446 3.429 -0.370 1.00 0.00 H new ATOM 0 HB2 CYS A 599 3.995 1.063 -0.208 1.00 0.00 H new ATOM 0 HB3 CYS A 599 4.521 2.051 1.141 1.00 0.00 H new ATOM 0 HG CYS A 599 1.514 0.578 0.660 1.00 0.00 H new ATOM 87 N PRO A 600 3.701 5.154 1.001 1.00 0.00 N ATOM 88 CA PRO A 600 4.385 6.289 1.618 1.00 0.00 C ATOM 89 C PRO A 600 5.148 5.892 2.879 1.00 0.00 C ATOM 90 O PRO A 600 6.073 6.586 3.301 1.00 0.00 O ATOM 91 CB PRO A 600 3.232 7.225 1.964 1.00 0.00 C ATOM 92 CG PRO A 600 2.092 6.312 2.265 1.00 0.00 C ATOM 93 CD PRO A 600 2.278 5.093 1.394 1.00 0.00 C ATOM 0 HA PRO A 600 5.137 6.728 0.963 1.00 0.00 H new ATOM 0 HB2 PRO A 600 3.474 7.854 2.820 1.00 0.00 H new ATOM 0 HB3 PRO A 600 2.999 7.892 1.134 1.00 0.00 H new ATOM 0 HG2 PRO A 600 2.083 6.037 3.320 1.00 0.00 H new ATOM 0 HG3 PRO A 600 1.139 6.798 2.054 1.00 0.00 H new ATOM 0 HD2 PRO A 600 2.052 4.175 1.937 1.00 0.00 H new ATOM 0 HD3 PRO A 600 1.621 5.119 0.524 1.00 0.00 H new ATOM 101 N GLU A 601 4.751 4.773 3.479 1.00 0.00 N ATOM 102 CA GLU A 601 5.394 4.285 4.694 1.00 0.00 C ATOM 103 C GLU A 601 6.604 3.414 4.369 1.00 0.00 C ATOM 104 O GLU A 601 7.542 3.320 5.161 1.00 0.00 O ATOM 105 CB GLU A 601 4.396 3.491 5.539 1.00 0.00 C ATOM 106 CG GLU A 601 3.363 4.360 6.238 1.00 0.00 C ATOM 107 CD GLU A 601 2.829 3.723 7.505 1.00 0.00 C ATOM 108 OE1 GLU A 601 3.590 2.984 8.165 1.00 0.00 O ATOM 109 OE2 GLU A 601 1.649 3.963 7.839 1.00 0.00 O ATOM 0 H GLU A 601 3.987 4.187 3.143 1.00 0.00 H new ATOM 0 HA GLU A 601 5.738 5.151 5.260 1.00 0.00 H new ATOM 0 HB2 GLU A 601 3.882 2.773 4.900 1.00 0.00 H new ATOM 0 HB3 GLU A 601 4.942 2.917 6.288 1.00 0.00 H new ATOM 0 HG2 GLU A 601 3.809 5.325 6.480 1.00 0.00 H new ATOM 0 HG3 GLU A 601 2.535 4.554 5.556 1.00 0.00 H new ATOM 116 N CYS A 602 6.580 2.779 3.201 1.00 0.00 N ATOM 117 CA CYS A 602 7.678 1.919 2.779 1.00 0.00 C ATOM 118 C CYS A 602 8.092 2.240 1.347 1.00 0.00 C ATOM 119 O CYS A 602 7.440 3.030 0.665 1.00 0.00 O ATOM 120 CB CYS A 602 7.279 0.445 2.895 1.00 0.00 C ATOM 121 SG CYS A 602 5.947 -0.057 1.783 1.00 0.00 S ATOM 0 H CYS A 602 5.813 2.844 2.532 1.00 0.00 H new ATOM 0 HA CYS A 602 8.528 2.104 3.436 1.00 0.00 H new ATOM 0 HB2 CYS A 602 8.155 -0.173 2.695 1.00 0.00 H new ATOM 0 HB3 CYS A 602 6.974 0.243 3.922 1.00 0.00 H new ATOM 0 HG CYS A 602 5.237 -0.987 2.349 1.00 0.00 H new ATOM 126 N PRO A 603 9.190 1.633 0.873 1.00 0.00 N ATOM 127 CA PRO A 603 9.695 1.856 -0.470 1.00 0.00 C ATOM 128 C PRO A 603 9.112 0.881 -1.491 1.00 0.00 C ATOM 129 O PRO A 603 9.349 1.014 -2.691 1.00 0.00 O ATOM 130 CB PRO A 603 11.197 1.633 -0.302 1.00 0.00 C ATOM 131 CG PRO A 603 11.341 0.689 0.855 1.00 0.00 C ATOM 132 CD PRO A 603 10.032 0.684 1.612 1.00 0.00 C ATOM 0 HA PRO A 603 9.429 2.841 -0.855 1.00 0.00 H new ATOM 0 HB2 PRO A 603 11.634 1.212 -1.207 1.00 0.00 H new ATOM 0 HB3 PRO A 603 11.713 2.573 -0.107 1.00 0.00 H new ATOM 0 HG2 PRO A 603 11.582 -0.314 0.502 1.00 0.00 H new ATOM 0 HG3 PRO A 603 12.157 1.003 1.505 1.00 0.00 H new ATOM 0 HD2 PRO A 603 9.587 -0.311 1.634 1.00 0.00 H new ATOM 0 HD3 PRO A 603 10.169 0.995 2.648 1.00 0.00 H new ATOM 140 N LYS A 604 8.346 -0.096 -1.011 1.00 0.00 N ATOM 141 CA LYS A 604 7.732 -1.083 -1.891 1.00 0.00 C ATOM 142 C LYS A 604 6.765 -0.415 -2.861 1.00 0.00 C ATOM 143 O LYS A 604 6.239 0.663 -2.585 1.00 0.00 O ATOM 144 CB LYS A 604 6.997 -2.145 -1.070 1.00 0.00 C ATOM 145 CG LYS A 604 7.924 -3.147 -0.402 1.00 0.00 C ATOM 146 CD LYS A 604 8.407 -4.200 -1.385 1.00 0.00 C ATOM 147 CE LYS A 604 9.858 -4.576 -1.129 1.00 0.00 C ATOM 148 NZ LYS A 604 10.126 -6.009 -1.437 1.00 0.00 N ATOM 0 H LYS A 604 8.137 -0.224 -0.021 1.00 0.00 H new ATOM 0 HA LYS A 604 8.524 -1.564 -2.466 1.00 0.00 H new ATOM 0 HB2 LYS A 604 6.398 -1.651 -0.305 1.00 0.00 H new ATOM 0 HB3 LYS A 604 6.305 -2.680 -1.720 1.00 0.00 H new ATOM 0 HG2 LYS A 604 8.781 -2.624 0.023 1.00 0.00 H new ATOM 0 HG3 LYS A 604 7.404 -3.631 0.425 1.00 0.00 H new ATOM 0 HD2 LYS A 604 7.780 -5.088 -1.306 1.00 0.00 H new ATOM 0 HD3 LYS A 604 8.301 -3.825 -2.403 1.00 0.00 H new ATOM 0 HE2 LYS A 604 10.508 -3.947 -1.737 1.00 0.00 H new ATOM 0 HE3 LYS A 604 10.106 -4.377 -0.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 604 11.126 -6.223 -1.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 604 9.524 -6.611 -0.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 604 9.915 -6.194 -2.438 1.00 0.00 H new ATOM 162 N ARG A 605 6.535 -1.061 -3.998 1.00 0.00 N ATOM 163 CA ARG A 605 5.630 -0.527 -5.010 1.00 0.00 C ATOM 164 C ARG A 605 4.708 -1.618 -5.545 1.00 0.00 C ATOM 165 O ARG A 605 5.104 -2.778 -5.661 1.00 0.00 O ATOM 166 CB ARG A 605 6.427 0.093 -6.159 1.00 0.00 C ATOM 167 CG ARG A 605 7.427 1.146 -5.707 1.00 0.00 C ATOM 168 CD ARG A 605 8.854 0.753 -6.057 1.00 0.00 C ATOM 169 NE ARG A 605 9.642 1.896 -6.512 1.00 0.00 N ATOM 170 CZ ARG A 605 10.840 1.793 -7.081 1.00 0.00 C ATOM 171 NH1 ARG A 605 11.395 0.601 -7.265 1.00 0.00 N ATOM 172 NH2 ARG A 605 11.487 2.884 -7.467 1.00 0.00 N ATOM 0 H ARG A 605 6.962 -1.954 -4.243 1.00 0.00 H new ATOM 0 HA ARG A 605 5.017 0.245 -4.544 1.00 0.00 H new ATOM 0 HB2 ARG A 605 6.959 -0.697 -6.689 1.00 0.00 H new ATOM 0 HB3 ARG A 605 5.734 0.543 -6.870 1.00 0.00 H new ATOM 0 HG2 ARG A 605 7.187 2.101 -6.175 1.00 0.00 H new ATOM 0 HG3 ARG A 605 7.343 1.289 -4.630 1.00 0.00 H new ATOM 0 HD2 ARG A 605 9.332 0.308 -5.184 1.00 0.00 H new ATOM 0 HD3 ARG A 605 8.839 -0.010 -6.836 1.00 0.00 H new ATOM 0 HE ARG A 605 9.250 2.829 -6.386 1.00 0.00 H new ATOM 0 HH11 ARG A 605 10.903 -0.242 -6.970 1.00 0.00 H new ATOM 0 HH12 ARG A 605 12.314 0.528 -7.702 1.00 0.00 H new ATOM 0 HH21 ARG A 605 11.066 3.803 -7.328 1.00 0.00 H new ATOM 0 HH22 ARG A 605 12.406 2.805 -7.903 1.00 0.00 H new ATOM 186 N PHE A 606 3.476 -1.238 -5.868 1.00 0.00 N ATOM 187 CA PHE A 606 2.497 -2.185 -6.391 1.00 0.00 C ATOM 188 C PHE A 606 1.990 -1.745 -7.760 1.00 0.00 C ATOM 189 O PHE A 606 2.023 -0.561 -8.094 1.00 0.00 O ATOM 190 CB PHE A 606 1.323 -2.324 -5.419 1.00 0.00 C ATOM 191 CG PHE A 606 1.674 -3.064 -4.160 1.00 0.00 C ATOM 192 CD1 PHE A 606 2.663 -2.588 -3.315 1.00 0.00 C ATOM 193 CD2 PHE A 606 1.016 -4.236 -3.823 1.00 0.00 C ATOM 194 CE1 PHE A 606 2.990 -3.266 -2.156 1.00 0.00 C ATOM 195 CE2 PHE A 606 1.338 -4.919 -2.666 1.00 0.00 C ATOM 196 CZ PHE A 606 2.326 -4.433 -1.831 1.00 0.00 C ATOM 0 H PHE A 606 3.132 -0.282 -5.777 1.00 0.00 H new ATOM 0 HA PHE A 606 2.987 -3.153 -6.500 1.00 0.00 H new ATOM 0 HB2 PHE A 606 0.958 -1.331 -5.158 1.00 0.00 H new ATOM 0 HB3 PHE A 606 0.506 -2.842 -5.920 1.00 0.00 H new ATOM 0 HD1 PHE A 606 3.185 -1.676 -3.565 1.00 0.00 H new ATOM 0 HD2 PHE A 606 0.243 -4.620 -4.472 1.00 0.00 H new ATOM 0 HE1 PHE A 606 3.763 -2.884 -1.506 1.00 0.00 H new ATOM 0 HE2 PHE A 606 0.818 -5.832 -2.414 1.00 0.00 H new ATOM 0 HZ PHE A 606 2.579 -4.965 -0.926 1.00 0.00 H new ATOM 206 N MET A 607 1.523 -2.707 -8.549 1.00 0.00 N ATOM 207 CA MET A 607 1.011 -2.420 -9.884 1.00 0.00 C ATOM 208 C MET A 607 -0.515 -2.431 -9.895 1.00 0.00 C ATOM 209 O MET A 607 -1.135 -2.782 -10.899 1.00 0.00 O ATOM 210 CB MET A 607 1.551 -3.440 -10.889 1.00 0.00 C ATOM 211 CG MET A 607 2.096 -2.810 -12.160 1.00 0.00 C ATOM 212 SD MET A 607 2.372 -4.019 -13.470 1.00 0.00 S ATOM 213 CE MET A 607 3.638 -5.043 -12.724 1.00 0.00 C ATOM 0 H MET A 607 1.489 -3.692 -8.287 1.00 0.00 H new ATOM 0 HA MET A 607 1.349 -1.425 -10.172 1.00 0.00 H new ATOM 0 HB2 MET A 607 2.341 -4.023 -10.414 1.00 0.00 H new ATOM 0 HB3 MET A 607 0.755 -4.137 -11.151 1.00 0.00 H new ATOM 0 HG2 MET A 607 1.398 -2.050 -12.513 1.00 0.00 H new ATOM 0 HG3 MET A 607 3.034 -2.302 -11.936 1.00 0.00 H new ATOM 0 HE1 MET A 607 4.042 -5.725 -13.472 1.00 0.00 H new ATOM 0 HE2 MET A 607 4.439 -4.410 -12.341 1.00 0.00 H new ATOM 0 HE3 MET A 607 3.205 -5.617 -11.905 1.00 0.00 H new ATOM 223 N ARG A 608 -1.113 -2.045 -8.773 1.00 0.00 N ATOM 224 CA ARG A 608 -2.566 -2.011 -8.654 1.00 0.00 C ATOM 225 C ARG A 608 -2.989 -1.286 -7.381 1.00 0.00 C ATOM 226 O ARG A 608 -2.149 -0.813 -6.615 1.00 0.00 O ATOM 227 CB ARG A 608 -3.134 -3.430 -8.659 1.00 0.00 C ATOM 228 CG ARG A 608 -2.371 -4.394 -7.765 1.00 0.00 C ATOM 229 CD ARG A 608 -2.759 -5.837 -8.043 1.00 0.00 C ATOM 230 NE ARG A 608 -2.363 -6.262 -9.384 1.00 0.00 N ATOM 231 CZ ARG A 608 -2.869 -7.326 -10.004 1.00 0.00 C ATOM 232 NH1 ARG A 608 -3.792 -8.072 -9.410 1.00 0.00 N ATOM 233 NH2 ARG A 608 -2.452 -7.643 -11.222 1.00 0.00 N ATOM 0 H ARG A 608 -0.614 -1.751 -7.933 1.00 0.00 H new ATOM 0 HA ARG A 608 -2.963 -1.467 -9.511 1.00 0.00 H new ATOM 0 HB2 ARG A 608 -4.175 -3.397 -8.338 1.00 0.00 H new ATOM 0 HB3 ARG A 608 -3.127 -3.812 -9.680 1.00 0.00 H new ATOM 0 HG2 ARG A 608 -1.300 -4.267 -7.922 1.00 0.00 H new ATOM 0 HG3 ARG A 608 -2.570 -4.158 -6.720 1.00 0.00 H new ATOM 0 HD2 ARG A 608 -2.291 -6.487 -7.304 1.00 0.00 H new ATOM 0 HD3 ARG A 608 -3.837 -5.951 -7.930 1.00 0.00 H new ATOM 0 HE ARG A 608 -1.658 -5.711 -9.874 1.00 0.00 H new ATOM 0 HH11 ARG A 608 -4.117 -7.831 -8.474 1.00 0.00 H new ATOM 0 HH12 ARG A 608 -4.176 -8.886 -9.890 1.00 0.00 H new ATOM 0 HH21 ARG A 608 -1.744 -7.072 -11.683 1.00 0.00 H new ATOM 0 HH22 ARG A 608 -2.839 -8.458 -11.698 1.00 0.00 H new ATOM 247 N SER A 609 -4.297 -1.201 -7.162 1.00 0.00 N ATOM 248 CA SER A 609 -4.832 -0.531 -5.981 1.00 0.00 C ATOM 249 C SER A 609 -5.511 -1.528 -5.046 1.00 0.00 C ATOM 250 O SER A 609 -5.511 -1.348 -3.828 1.00 0.00 O ATOM 251 CB SER A 609 -5.826 0.557 -6.394 1.00 0.00 C ATOM 252 OG SER A 609 -5.638 1.735 -5.630 1.00 0.00 O ATOM 0 H SER A 609 -5.006 -1.587 -7.786 1.00 0.00 H new ATOM 0 HA SER A 609 -4.000 -0.072 -5.448 1.00 0.00 H new ATOM 0 HB2 SER A 609 -5.703 0.783 -7.453 1.00 0.00 H new ATOM 0 HB3 SER A 609 -6.845 0.193 -6.262 1.00 0.00 H new ATOM 0 HG SER A 609 -6.284 2.415 -5.914 1.00 0.00 H new ATOM 258 N ASP A 610 -6.091 -2.576 -5.622 1.00 0.00 N ATOM 259 CA ASP A 610 -6.776 -3.596 -4.837 1.00 0.00 C ATOM 260 C ASP A 610 -5.828 -4.244 -3.831 1.00 0.00 C ATOM 261 O ASP A 610 -6.162 -4.390 -2.655 1.00 0.00 O ATOM 262 CB ASP A 610 -7.371 -4.664 -5.759 1.00 0.00 C ATOM 263 CG ASP A 610 -8.830 -4.943 -5.455 1.00 0.00 C ATOM 264 OD1 ASP A 610 -9.121 -5.441 -4.347 1.00 0.00 O ATOM 265 OD2 ASP A 610 -9.681 -4.663 -6.325 1.00 0.00 O ATOM 0 H ASP A 610 -6.100 -2.741 -6.629 1.00 0.00 H new ATOM 0 HA ASP A 610 -7.581 -3.112 -4.285 1.00 0.00 H new ATOM 0 HB2 ASP A 610 -7.274 -4.340 -6.795 1.00 0.00 H new ATOM 0 HB3 ASP A 610 -6.799 -5.586 -5.658 1.00 0.00 H new ATOM 270 N HIS A 611 -4.646 -4.631 -4.300 1.00 0.00 N ATOM 271 CA HIS A 611 -3.656 -5.262 -3.442 1.00 0.00 C ATOM 272 C HIS A 611 -2.929 -4.223 -2.597 1.00 0.00 C ATOM 273 O HIS A 611 -2.580 -4.479 -1.444 1.00 0.00 O ATOM 274 CB HIS A 611 -2.651 -6.056 -4.282 1.00 0.00 C ATOM 275 CG HIS A 611 -2.775 -7.539 -4.119 1.00 0.00 C ATOM 276 ND1 HIS A 611 -1.704 -8.381 -3.922 1.00 0.00 N ATOM 277 CD2 HIS A 611 -3.878 -8.331 -4.127 1.00 0.00 C ATOM 278 CE1 HIS A 611 -2.177 -9.631 -3.819 1.00 0.00 C ATOM 279 NE2 HIS A 611 -3.491 -9.654 -3.936 1.00 0.00 N ATOM 0 H HIS A 611 -4.353 -4.518 -5.270 1.00 0.00 H new ATOM 0 HA HIS A 611 -4.175 -5.947 -2.772 1.00 0.00 H new ATOM 0 HB2 HIS A 611 -2.787 -5.802 -5.333 1.00 0.00 H new ATOM 0 HB3 HIS A 611 -1.641 -5.752 -4.009 1.00 0.00 H new ATOM 0 HD2 HIS A 611 -4.894 -7.989 -4.260 1.00 0.00 H new ATOM 0 HE1 HIS A 611 -1.563 -10.505 -3.661 1.00 0.00 H new ATOM 0 HE2 HIS A 611 -4.098 -10.473 -3.895 1.00 0.00 H new ATOM 287 N LEU A 612 -2.708 -3.049 -3.176 1.00 0.00 N ATOM 288 CA LEU A 612 -2.027 -1.969 -2.474 1.00 0.00 C ATOM 289 C LEU A 612 -2.870 -1.454 -1.308 1.00 0.00 C ATOM 290 O LEU A 612 -2.375 -0.725 -0.450 1.00 0.00 O ATOM 291 CB LEU A 612 -1.714 -0.824 -3.440 1.00 0.00 C ATOM 292 CG LEU A 612 -0.371 -0.130 -3.208 1.00 0.00 C ATOM 293 CD1 LEU A 612 -0.135 0.940 -4.262 1.00 0.00 C ATOM 294 CD2 LEU A 612 -0.319 0.473 -1.813 1.00 0.00 C ATOM 0 H LEU A 612 -2.990 -2.821 -4.129 1.00 0.00 H new ATOM 0 HA LEU A 612 -1.093 -2.363 -2.073 1.00 0.00 H new ATOM 0 HB2 LEU A 612 -1.734 -1.212 -4.458 1.00 0.00 H new ATOM 0 HB3 LEU A 612 -2.507 -0.080 -3.367 1.00 0.00 H new ATOM 0 HG LEU A 612 0.421 -0.874 -3.291 1.00 0.00 H new ATOM 0 HD11 LEU A 612 0.825 1.423 -4.081 1.00 0.00 H new ATOM 0 HD12 LEU A 612 -0.130 0.482 -5.251 1.00 0.00 H new ATOM 0 HD13 LEU A 612 -0.931 1.683 -4.210 1.00 0.00 H new ATOM 0 HD21 LEU A 612 0.643 0.963 -1.664 1.00 0.00 H new ATOM 0 HD22 LEU A 612 -1.120 1.204 -1.703 1.00 0.00 H new ATOM 0 HD23 LEU A 612 -0.443 -0.316 -1.071 1.00 0.00 H new ATOM 306 N SER A 613 -4.146 -1.836 -1.281 1.00 0.00 N ATOM 307 CA SER A 613 -5.046 -1.407 -0.217 1.00 0.00 C ATOM 308 C SER A 613 -4.859 -2.262 1.032 1.00 0.00 C ATOM 309 O SER A 613 -4.972 -1.771 2.155 1.00 0.00 O ATOM 310 CB SER A 613 -6.500 -1.483 -0.689 1.00 0.00 C ATOM 311 OG SER A 613 -7.392 -1.105 0.344 1.00 0.00 O ATOM 0 H SER A 613 -4.577 -2.439 -1.982 1.00 0.00 H new ATOM 0 HA SER A 613 -4.806 -0.374 0.033 1.00 0.00 H new ATOM 0 HB2 SER A 613 -6.640 -0.831 -1.551 1.00 0.00 H new ATOM 0 HB3 SER A 613 -6.727 -2.498 -1.016 1.00 0.00 H new ATOM 0 HG SER A 613 -8.314 -1.161 0.017 1.00 0.00 H new ATOM 317 N LYS A 614 -4.573 -3.544 0.828 1.00 0.00 N ATOM 318 CA LYS A 614 -4.371 -4.468 1.939 1.00 0.00 C ATOM 319 C LYS A 614 -3.009 -4.245 2.589 1.00 0.00 C ATOM 320 O LYS A 614 -2.846 -4.440 3.794 1.00 0.00 O ATOM 321 CB LYS A 614 -4.487 -5.914 1.454 1.00 0.00 C ATOM 322 CG LYS A 614 -5.873 -6.274 0.943 1.00 0.00 C ATOM 323 CD LYS A 614 -6.846 -6.505 2.087 1.00 0.00 C ATOM 324 CE LYS A 614 -8.123 -7.180 1.609 1.00 0.00 C ATOM 325 NZ LYS A 614 -9.294 -6.263 1.674 1.00 0.00 N ATOM 0 H LYS A 614 -4.476 -3.967 -0.095 1.00 0.00 H new ATOM 0 HA LYS A 614 -5.145 -4.279 2.683 1.00 0.00 H new ATOM 0 HB2 LYS A 614 -3.761 -6.081 0.659 1.00 0.00 H new ATOM 0 HB3 LYS A 614 -4.224 -6.585 2.272 1.00 0.00 H new ATOM 0 HG2 LYS A 614 -6.245 -5.474 0.303 1.00 0.00 H new ATOM 0 HG3 LYS A 614 -5.813 -7.172 0.328 1.00 0.00 H new ATOM 0 HD2 LYS A 614 -6.371 -7.122 2.850 1.00 0.00 H new ATOM 0 HD3 LYS A 614 -7.091 -5.552 2.555 1.00 0.00 H new ATOM 0 HE2 LYS A 614 -7.989 -7.526 0.584 1.00 0.00 H new ATOM 0 HE3 LYS A 614 -8.318 -8.062 2.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 614 -10.144 -6.761 1.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 614 -9.438 -5.953 2.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 614 -9.119 -5.434 1.071 1.00 0.00 H new ATOM 339 N HIS A 615 -2.035 -3.838 1.783 1.00 0.00 N ATOM 340 CA HIS A 615 -0.686 -3.589 2.277 1.00 0.00 C ATOM 341 C HIS A 615 -0.658 -2.367 3.194 1.00 0.00 C ATOM 342 O HIS A 615 0.001 -2.376 4.234 1.00 0.00 O ATOM 343 CB HIS A 615 0.277 -3.393 1.101 1.00 0.00 C ATOM 344 CG HIS A 615 1.649 -2.950 1.506 1.00 0.00 C ATOM 345 ND1 HIS A 615 2.779 -3.726 1.372 1.00 0.00 N ATOM 346 CD2 HIS A 615 2.063 -1.775 2.042 1.00 0.00 C ATOM 347 CE1 HIS A 615 3.822 -3.013 1.820 1.00 0.00 C ATOM 348 NE2 HIS A 615 3.441 -1.821 2.237 1.00 0.00 N ATOM 0 H HIS A 615 -2.155 -3.673 0.784 1.00 0.00 H new ATOM 0 HA HIS A 615 -0.367 -4.455 2.856 1.00 0.00 H new ATOM 0 HB2 HIS A 615 0.357 -4.330 0.550 1.00 0.00 H new ATOM 0 HB3 HIS A 615 -0.145 -2.656 0.418 1.00 0.00 H new ATOM 0 HD1 HIS A 615 2.816 -4.674 0.998 1.00 0.00 H new ATOM 0 HD2 HIS A 615 1.425 -0.937 2.280 1.00 0.00 H new ATOM 0 HE1 HIS A 615 4.842 -3.368 1.837 1.00 0.00 H new ATOM 356 N ILE A 616 -1.376 -1.319 2.803 1.00 0.00 N ATOM 357 CA ILE A 616 -1.430 -0.094 3.594 1.00 0.00 C ATOM 358 C ILE A 616 -2.226 -0.306 4.878 1.00 0.00 C ATOM 359 O ILE A 616 -1.943 0.313 5.904 1.00 0.00 O ATOM 360 CB ILE A 616 -2.059 1.067 2.797 1.00 0.00 C ATOM 361 CG1 ILE A 616 -1.318 1.267 1.474 1.00 0.00 C ATOM 362 CG2 ILE A 616 -2.038 2.350 3.616 1.00 0.00 C ATOM 363 CD1 ILE A 616 -2.102 2.070 0.458 1.00 0.00 C ATOM 0 H ILE A 616 -1.927 -1.293 1.945 1.00 0.00 H new ATOM 0 HA ILE A 616 -0.401 0.166 3.844 1.00 0.00 H new ATOM 0 HB ILE A 616 -3.097 0.814 2.580 1.00 0.00 H new ATOM 0 HG12 ILE A 616 -0.371 1.769 1.670 1.00 0.00 H new ATOM 0 HG13 ILE A 616 -1.080 0.292 1.049 1.00 0.00 H new ATOM 0 HG21 ILE A 616 -2.486 3.158 3.038 1.00 0.00 H new ATOM 0 HG22 ILE A 616 -2.605 2.204 4.535 1.00 0.00 H new ATOM 0 HG23 ILE A 616 -1.008 2.608 3.862 1.00 0.00 H new ATOM 0 HD11 ILE A 616 -1.516 2.172 -0.455 1.00 0.00 H new ATOM 0 HD12 ILE A 616 -3.038 1.558 0.233 1.00 0.00 H new ATOM 0 HD13 ILE A 616 -2.318 3.059 0.863 1.00 0.00 H new ATOM 375 N LYS A 617 -3.222 -1.184 4.815 1.00 0.00 N ATOM 376 CA LYS A 617 -4.057 -1.475 5.973 1.00 0.00 C ATOM 377 C LYS A 617 -3.221 -2.042 7.117 1.00 0.00 C ATOM 378 O LYS A 617 -3.540 -1.844 8.289 1.00 0.00 O ATOM 379 CB LYS A 617 -5.164 -2.461 5.596 1.00 0.00 C ATOM 380 CG LYS A 617 -6.383 -1.797 4.975 1.00 0.00 C ATOM 381 CD LYS A 617 -7.651 -2.114 5.751 1.00 0.00 C ATOM 382 CE LYS A 617 -8.048 -3.573 5.597 1.00 0.00 C ATOM 383 NZ LYS A 617 -9.491 -3.791 5.893 1.00 0.00 N ATOM 0 H LYS A 617 -3.470 -1.706 3.974 1.00 0.00 H new ATOM 0 HA LYS A 617 -4.511 -0.542 6.306 1.00 0.00 H new ATOM 0 HB2 LYS A 617 -4.763 -3.194 4.896 1.00 0.00 H new ATOM 0 HB3 LYS A 617 -5.472 -3.007 6.488 1.00 0.00 H new ATOM 0 HG2 LYS A 617 -6.234 -0.718 4.946 1.00 0.00 H new ATOM 0 HG3 LYS A 617 -6.494 -2.132 3.944 1.00 0.00 H new ATOM 0 HD2 LYS A 617 -7.500 -1.886 6.806 1.00 0.00 H new ATOM 0 HD3 LYS A 617 -8.462 -1.476 5.401 1.00 0.00 H new ATOM 0 HE2 LYS A 617 -7.832 -3.902 4.581 1.00 0.00 H new ATOM 0 HE3 LYS A 617 -7.444 -4.186 6.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 617 -9.721 -4.799 5.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 617 -9.692 -3.501 6.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 617 -10.069 -3.226 5.238 1.00 0.00 H new ATOM 397 N THR A 618 -2.150 -2.746 6.767 1.00 0.00 N ATOM 398 CA THR A 618 -1.267 -3.339 7.763 1.00 0.00 C ATOM 399 C THR A 618 -0.331 -2.289 8.354 1.00 0.00 C ATOM 400 O THR A 618 0.074 -2.385 9.512 1.00 0.00 O ATOM 401 CB THR A 618 -0.455 -4.475 7.138 1.00 0.00 C ATOM 402 OG1 THR A 618 -0.383 -4.326 5.731 1.00 0.00 O ATOM 403 CG2 THR A 618 -1.026 -5.847 7.425 1.00 0.00 C ATOM 0 H THR A 618 -1.873 -2.920 5.801 1.00 0.00 H new ATOM 0 HA THR A 618 -1.882 -3.742 8.568 1.00 0.00 H new ATOM 0 HB THR A 618 0.533 -4.407 7.593 1.00 0.00 H new ATOM 0 HG1 THR A 618 0.044 -3.471 5.514 1.00 0.00 H new ATOM 0 HG21 THR A 618 -0.403 -6.607 6.953 1.00 0.00 H new ATOM 0 HG22 THR A 618 -1.048 -6.014 8.502 1.00 0.00 H new ATOM 0 HG23 THR A 618 -2.039 -5.910 7.027 1.00 0.00 H new ATOM 411 N HIS A 619 0.007 -1.286 7.550 1.00 0.00 N ATOM 412 CA HIS A 619 0.895 -0.217 7.994 1.00 0.00 C ATOM 413 C HIS A 619 0.288 0.542 9.170 1.00 0.00 C ATOM 414 O HIS A 619 1.007 1.067 10.020 1.00 0.00 O ATOM 415 CB HIS A 619 1.183 0.747 6.841 1.00 0.00 C ATOM 416 CG HIS A 619 2.436 0.421 6.090 1.00 0.00 C ATOM 417 ND1 HIS A 619 3.557 -0.131 6.671 1.00 0.00 N ATOM 418 CD2 HIS A 619 2.734 0.575 4.774 1.00 0.00 C ATOM 419 CE1 HIS A 619 4.479 -0.292 5.713 1.00 0.00 C ATOM 420 NE2 HIS A 619 4.030 0.121 4.544 1.00 0.00 N ATOM 0 H HIS A 619 -0.320 -1.191 6.589 1.00 0.00 H new ATOM 0 HA HIS A 619 1.831 -0.669 8.322 1.00 0.00 H new ATOM 0 HB2 HIS A 619 0.341 0.736 6.149 1.00 0.00 H new ATOM 0 HB3 HIS A 619 1.258 1.760 7.235 1.00 0.00 H new ATOM 0 HD2 HIS A 619 2.072 0.984 4.026 1.00 0.00 H new ATOM 0 HE1 HIS A 619 5.463 -0.706 5.877 1.00 0.00 H new ATOM 0 HE2 HIS A 619 4.529 0.110 3.655 1.00 0.00 H new