USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 240 hydrogens (4 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 NoAdj-H: A 303 SEP H2 : A 303 SEP N : A 302 LYS C :(H bumps) USER MOD Single : A 298 THR OG1 : rot -28:sc= 0.481 USER MOD Single : A 299 ASN : amide:sc=-0.000357 K(o=-0.00036,f=-1.5!) USER MOD Single : A 302 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 305 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 306 TYR OH : rot 180:sc= 0 USER MOD Single : A 307 LYS NZ :NH3+ -111:sc= 0.428 (180deg=-0.253!) USER MOD Single : A 308 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 312 LYS NZ :NH3+ -156:sc= -0.155 (180deg=-0.615) USER MOD Single : A 319 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 322 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 298 13.298 1.040 1.638 1.00 25.00 N ATOM 2 CA THR A 298 14.288 0.006 2.070 1.00 25.00 C ATOM 3 C THR A 298 14.123 -1.278 1.252 1.00 25.00 C ATOM 4 O THR A 298 13.405 -2.195 1.644 1.00 25.00 O ATOM 5 CB THR A 298 14.085 -0.318 3.564 1.00 25.00 C ATOM 6 OG1 THR A 298 12.684 -0.347 3.846 1.00 25.00 O ATOM 7 CG2 THR A 298 14.714 0.745 4.449 1.00 25.00 C ATOM 0 HA THR A 298 15.290 0.403 1.908 1.00 25.00 H new ATOM 0 HB THR A 298 14.555 -1.280 3.768 1.00 25.00 H new ATOM 0 HG1 THR A 298 12.213 0.250 3.228 1.00 25.00 H new ATOM 0 HG21 THR A 298 14.554 0.488 5.496 1.00 25.00 H new ATOM 0 HG22 THR A 298 15.784 0.799 4.248 1.00 25.00 H new ATOM 0 HG23 THR A 298 14.256 1.711 4.238 1.00 25.00 H new ATOM 17 N ASN A 299 14.765 -1.344 0.091 1.00 25.00 N ATOM 18 CA ASN A 299 14.519 -2.448 -0.850 1.00 25.00 C ATOM 19 C ASN A 299 14.901 -3.830 -0.335 1.00 25.00 C ATOM 20 O ASN A 299 14.214 -4.807 -0.606 1.00 25.00 O ATOM 21 CB ASN A 299 15.219 -2.176 -2.190 1.00 25.00 C ATOM 22 CG ASN A 299 14.582 -1.034 -2.949 1.00 25.00 C ATOM 23 OD1 ASN A 299 13.605 -0.457 -2.494 1.00 25.00 O ATOM 24 ND2 ASN A 299 15.130 -0.696 -4.079 1.00 25.00 N ATOM 0 H ASN A 299 15.452 -0.660 -0.225 1.00 25.00 H new ATOM 0 HA ASN A 299 13.437 -2.473 -0.980 1.00 25.00 H new ATOM 0 HB2 ASN A 299 16.269 -1.948 -2.009 1.00 25.00 H new ATOM 0 HB3 ASN A 299 15.190 -3.077 -2.802 1.00 25.00 H new ATOM 0 HD21 ASN A 299 14.745 0.077 -4.621 1.00 25.00 H new ATOM 0 HD22 ASN A 299 15.945 -1.204 -4.423 1.00 25.00 H new ATOM 31 N ARG A 300 15.966 -3.913 0.443 1.00 25.00 N ATOM 32 CA ARG A 300 16.397 -5.202 1.004 1.00 25.00 C ATOM 33 C ARG A 300 15.315 -5.817 1.897 1.00 25.00 C ATOM 34 O ARG A 300 15.112 -7.022 1.884 1.00 25.00 O ATOM 35 CB ARG A 300 17.696 -5.038 1.809 1.00 25.00 C ATOM 36 CG ARG A 300 18.927 -5.733 1.190 1.00 25.00 C ATOM 37 CD ARG A 300 19.464 -4.988 -0.042 1.00 25.00 C ATOM 38 NE ARG A 300 20.763 -5.526 -0.493 1.00 25.00 N ATOM 39 CZ ARG A 300 20.940 -6.462 -1.423 1.00 25.00 C ATOM 40 NH1 ARG A 300 19.942 -7.034 -2.053 1.00 25.00 N ATOM 41 NH2 ARG A 300 22.154 -6.830 -1.725 1.00 25.00 N ATOM 0 H ARG A 300 16.549 -3.118 0.704 1.00 25.00 H new ATOM 0 HA ARG A 300 16.575 -5.875 0.165 1.00 25.00 H new ATOM 0 HB2 ARG A 300 17.911 -3.975 1.915 1.00 25.00 H new ATOM 0 HB3 ARG A 300 17.538 -5.433 2.813 1.00 25.00 H new ATOM 0 HG2 ARG A 300 19.715 -5.805 1.940 1.00 25.00 H new ATOM 0 HG3 ARG A 300 18.662 -6.752 0.908 1.00 25.00 H new ATOM 0 HD2 ARG A 300 18.740 -5.061 -0.854 1.00 25.00 H new ATOM 0 HD3 ARG A 300 19.573 -3.929 0.194 1.00 25.00 H new ATOM 0 HE ARG A 300 21.601 -5.146 -0.052 1.00 25.00 H new ATOM 0 HH11 ARG A 300 18.982 -6.766 -1.837 1.00 25.00 H new ATOM 0 HH12 ARG A 300 20.126 -7.747 -2.759 1.00 25.00 H new ATOM 0 HH21 ARG A 300 22.949 -6.402 -1.251 1.00 25.00 H new ATOM 0 HH22 ARG A 300 22.308 -7.546 -2.435 1.00 25.00 H new ATOM 55 N ARG A 301 14.599 -4.987 2.647 1.00 25.00 N ATOM 56 CA ARG A 301 13.557 -5.492 3.551 1.00 25.00 C ATOM 57 C ARG A 301 12.372 -6.073 2.778 1.00 25.00 C ATOM 58 O ARG A 301 11.892 -7.144 3.118 1.00 25.00 O ATOM 59 CB ARG A 301 13.065 -4.391 4.506 1.00 25.00 C ATOM 60 CG ARG A 301 14.103 -3.916 5.549 1.00 25.00 C ATOM 61 CD ARG A 301 14.338 -4.954 6.662 1.00 25.00 C ATOM 62 NE ARG A 301 15.197 -4.419 7.740 1.00 25.00 N ATOM 63 CZ ARG A 301 15.570 -5.085 8.832 1.00 25.00 C ATOM 64 NH1 ARG A 301 15.206 -6.324 9.059 1.00 25.00 N ATOM 65 NH2 ARG A 301 16.324 -4.489 9.714 1.00 25.00 N ATOM 0 H ARG A 301 14.714 -3.973 2.652 1.00 25.00 H new ATOM 0 HA ARG A 301 14.010 -6.291 4.139 1.00 25.00 H new ATOM 0 HB2 ARG A 301 12.749 -3.532 3.914 1.00 25.00 H new ATOM 0 HB3 ARG A 301 12.184 -4.756 5.033 1.00 25.00 H new ATOM 0 HG2 ARG A 301 15.048 -3.706 5.047 1.00 25.00 H new ATOM 0 HG3 ARG A 301 13.764 -2.981 5.995 1.00 25.00 H new ATOM 0 HD2 ARG A 301 13.380 -5.262 7.080 1.00 25.00 H new ATOM 0 HD3 ARG A 301 14.801 -5.844 6.237 1.00 25.00 H new ATOM 0 HE ARG A 301 15.532 -3.461 7.639 1.00 25.00 H new ATOM 0 HH11 ARG A 301 14.615 -6.813 8.387 1.00 25.00 H new ATOM 0 HH12 ARG A 301 15.513 -6.798 9.908 1.00 25.00 H new ATOM 0 HH21 ARG A 301 16.621 -3.525 9.563 1.00 25.00 H new ATOM 0 HH22 ARG A 301 16.617 -4.987 10.555 1.00 25.00 H new ATOM 79 N LYS A 302 11.911 -5.400 1.726 1.00 25.00 N ATOM 80 CA LYS A 302 10.783 -5.943 0.951 1.00 25.00 C ATOM 81 C LYS A 302 11.219 -7.176 0.176 1.00 25.00 C ATOM 82 O LYS A 302 10.451 -8.106 0.043 1.00 25.00 O ATOM 83 CB LYS A 302 10.122 -4.897 0.022 1.00 25.00 C ATOM 84 CG LYS A 302 10.993 -4.365 -1.129 1.00 25.00 C ATOM 85 CD LYS A 302 10.238 -3.383 -2.053 1.00 25.00 C ATOM 86 CE LYS A 302 9.207 -4.097 -2.958 1.00 25.00 C ATOM 87 NZ LYS A 302 8.572 -3.156 -3.965 1.00 25.00 N ATOM 0 H LYS A 302 12.280 -4.509 1.394 1.00 25.00 H new ATOM 0 HA LYS A 302 10.014 -6.230 1.668 1.00 25.00 H new ATOM 0 HB2 LYS A 302 9.222 -5.339 -0.405 1.00 25.00 H new ATOM 0 HB3 LYS A 302 9.804 -4.051 0.631 1.00 25.00 H new ATOM 0 HG2 LYS A 302 11.868 -3.865 -0.714 1.00 25.00 H new ATOM 0 HG3 LYS A 302 11.357 -5.205 -1.721 1.00 25.00 H new ATOM 0 HD2 LYS A 302 9.728 -2.636 -1.445 1.00 25.00 H new ATOM 0 HD3 LYS A 302 10.956 -2.850 -2.676 1.00 25.00 H new ATOM 0 HE2 LYS A 302 9.697 -4.915 -3.487 1.00 25.00 H new ATOM 0 HE3 LYS A 302 8.428 -4.540 -2.337 1.00 25.00 H new ATOM 0 HZ1 LYS A 302 7.889 -3.681 -4.548 1.00 25.00 H new ATOM 0 HZ2 LYS A 302 8.081 -2.389 -3.462 1.00 25.00 H new ATOM 0 HZ3 LYS A 302 9.310 -2.752 -4.576 1.00 25.00 H new HETATM 101 N SEP A 303 12.465 -7.201 -0.278 1.00 25.00 N HETATM 102 CA SEP A 303 12.993 -8.343 -1.027 1.00 25.00 C HETATM 103 CB SEP A 303 14.452 -8.089 -1.384 1.00 25.00 C HETATM 104 OG SEP A 303 14.994 -9.145 -2.155 1.00 25.00 O HETATM 105 C SEP A 303 12.901 -9.635 -0.226 1.00 25.00 C HETATM 106 O SEP A 303 12.542 -10.672 -0.766 1.00 25.00 O HETATM 107 P SEP A 303 14.054 -9.403 -3.422 1.00 25.00 P HETATM 108 O1P SEP A 303 12.763 -9.749 -2.986 1.00 0.00 O HETATM 109 O2P SEP A 303 14.585 -10.452 -4.194 1.00 0.00 O HETATM 110 O3P SEP A 303 13.988 -8.234 -4.202 1.00 0.00 O HETATM 0 HB3 SEP A 303 14.533 -7.154 -1.939 1.00 25.00 H new HETATM 0 HB2 SEP A 303 15.035 -7.969 -0.471 1.00 25.00 H new HETATM 0 HA SEP A 303 12.390 -8.453 -1.929 1.00 25.00 H new HETATM 0 H SEP A 303 13.066 -6.402 -0.076 1.00 25.00 H new ATOM 115 N GLY A 304 13.181 -9.559 1.068 1.00 25.00 N ATOM 116 CA GLY A 304 13.136 -10.742 1.915 1.00 25.00 C ATOM 117 C GLY A 304 11.773 -11.409 1.956 1.00 25.00 C ATOM 118 O GLY A 304 11.679 -12.626 2.103 1.00 25.00 O ATOM 0 H GLY A 304 13.440 -8.698 1.550 1.00 25.00 H new ATOM 0 HA2 GLY A 304 13.873 -11.462 1.559 1.00 25.00 H new ATOM 0 HA3 GLY A 304 13.426 -10.464 2.928 1.00 25.00 H new ATOM 122 N LYS A 305 10.708 -10.634 1.777 1.00 25.00 N ATOM 123 CA LYS A 305 9.354 -11.203 1.787 1.00 25.00 C ATOM 124 C LYS A 305 9.151 -12.129 0.605 1.00 25.00 C ATOM 125 O LYS A 305 8.533 -13.164 0.740 1.00 25.00 O ATOM 126 CB LYS A 305 8.274 -10.116 1.757 1.00 25.00 C ATOM 127 CG LYS A 305 8.237 -9.239 3.013 1.00 25.00 C ATOM 128 CD LYS A 305 6.979 -8.350 3.063 1.00 25.00 C ATOM 129 CE LYS A 305 5.712 -9.162 3.412 1.00 25.00 C ATOM 130 NZ LYS A 305 4.470 -8.305 3.488 1.00 25.00 N ATOM 0 H LYS A 305 10.748 -9.626 1.625 1.00 25.00 H new ATOM 0 HA LYS A 305 9.258 -11.763 2.717 1.00 25.00 H new ATOM 0 HB2 LYS A 305 8.437 -9.480 0.887 1.00 25.00 H new ATOM 0 HB3 LYS A 305 7.301 -10.589 1.628 1.00 25.00 H new ATOM 0 HG2 LYS A 305 8.267 -9.874 3.899 1.00 25.00 H new ATOM 0 HG3 LYS A 305 9.126 -8.610 3.041 1.00 25.00 H new ATOM 0 HD2 LYS A 305 7.120 -7.562 3.803 1.00 25.00 H new ATOM 0 HD3 LYS A 305 6.842 -7.860 2.099 1.00 25.00 H new ATOM 0 HE2 LYS A 305 5.566 -9.939 2.662 1.00 25.00 H new ATOM 0 HE3 LYS A 305 5.860 -9.665 4.368 1.00 25.00 H new ATOM 0 HZ1 LYS A 305 3.651 -8.901 3.725 1.00 25.00 H new ATOM 0 HZ2 LYS A 305 4.594 -7.579 4.222 1.00 25.00 H new ATOM 0 HZ3 LYS A 305 4.309 -7.845 2.569 1.00 25.00 H new ATOM 144 N TYR A 306 9.677 -11.749 -0.546 1.00 25.00 N ATOM 145 CA TYR A 306 9.564 -12.569 -1.750 1.00 25.00 C ATOM 146 C TYR A 306 10.598 -13.688 -1.744 1.00 25.00 C ATOM 147 O TYR A 306 10.403 -14.733 -2.336 1.00 25.00 O ATOM 148 CB TYR A 306 9.755 -11.691 -2.988 1.00 25.00 C ATOM 149 CG TYR A 306 8.802 -10.518 -3.005 1.00 25.00 C ATOM 150 CD1 TYR A 306 7.504 -10.648 -3.535 1.00 25.00 C ATOM 151 CD2 TYR A 306 9.188 -9.272 -2.469 1.00 25.00 C ATOM 152 CE1 TYR A 306 6.599 -9.551 -3.526 1.00 25.00 C ATOM 153 CE2 TYR A 306 8.285 -8.174 -2.453 1.00 25.00 C ATOM 154 CZ TYR A 306 6.999 -8.330 -2.981 1.00 25.00 C ATOM 155 OH TYR A 306 6.118 -7.277 -2.956 1.00 25.00 O ATOM 0 H TYR A 306 10.189 -10.876 -0.677 1.00 25.00 H new ATOM 0 HA TYR A 306 8.572 -13.020 -1.771 1.00 25.00 H new ATOM 0 HB2 TYR A 306 10.781 -11.324 -3.017 1.00 25.00 H new ATOM 0 HB3 TYR A 306 9.606 -12.292 -3.885 1.00 25.00 H new ATOM 0 HD1 TYR A 306 7.192 -11.593 -3.954 1.00 25.00 H new ATOM 0 HD2 TYR A 306 10.182 -9.150 -2.065 1.00 25.00 H new ATOM 0 HE1 TYR A 306 5.607 -9.662 -3.939 1.00 25.00 H new ATOM 0 HE2 TYR A 306 8.590 -7.226 -2.036 1.00 25.00 H new ATOM 0 HH TYR A 306 6.549 -6.500 -2.544 1.00 25.00 H new ATOM 165 N LYS A 307 11.715 -13.462 -1.072 1.00 25.00 N ATOM 166 CA LYS A 307 12.796 -14.443 -1.057 1.00 25.00 C ATOM 167 C LYS A 307 12.389 -15.756 -0.392 1.00 25.00 C ATOM 168 O LYS A 307 12.797 -16.818 -0.832 1.00 25.00 O ATOM 169 CB LYS A 307 14.029 -13.847 -0.373 1.00 25.00 C ATOM 170 CG LYS A 307 15.360 -14.506 -0.782 1.00 25.00 C ATOM 171 CD LYS A 307 15.829 -14.055 -2.184 1.00 25.00 C ATOM 172 CE LYS A 307 15.588 -15.117 -3.265 1.00 25.00 C ATOM 173 NZ LYS A 307 16.454 -16.336 -3.124 1.00 25.00 N ATOM 0 H LYS A 307 11.900 -12.616 -0.533 1.00 25.00 H new ATOM 0 HA LYS A 307 13.035 -14.682 -2.093 1.00 25.00 H new ATOM 0 HB2 LYS A 307 14.078 -12.782 -0.602 1.00 25.00 H new ATOM 0 HB3 LYS A 307 13.910 -13.936 0.707 1.00 25.00 H new ATOM 0 HG2 LYS A 307 16.126 -14.259 -0.048 1.00 25.00 H new ATOM 0 HG3 LYS A 307 15.245 -15.590 -0.770 1.00 25.00 H new ATOM 0 HD2 LYS A 307 15.306 -13.139 -2.459 1.00 25.00 H new ATOM 0 HD3 LYS A 307 16.892 -13.817 -2.147 1.00 25.00 H new ATOM 0 HE2 LYS A 307 14.542 -15.421 -3.235 1.00 25.00 H new ATOM 0 HE3 LYS A 307 15.762 -14.671 -4.244 1.00 25.00 H new ATOM 0 HZ1 LYS A 307 17.142 -16.365 -3.904 1.00 25.00 H new ATOM 0 HZ2 LYS A 307 16.961 -16.299 -2.217 1.00 25.00 H new ATOM 0 HZ3 LYS A 307 15.860 -17.189 -3.154 1.00 25.00 H new ATOM 187 N LYS A 308 11.548 -15.695 0.636 1.00 25.00 N ATOM 188 CA LYS A 308 11.055 -16.929 1.274 1.00 25.00 C ATOM 189 C LYS A 308 10.055 -17.646 0.369 1.00 25.00 C ATOM 190 O LYS A 308 9.836 -18.845 0.506 1.00 25.00 O ATOM 191 CB LYS A 308 10.436 -16.648 2.663 1.00 25.00 C ATOM 192 CG LYS A 308 9.105 -15.871 2.665 1.00 25.00 C ATOM 193 CD LYS A 308 7.864 -16.792 2.654 1.00 25.00 C ATOM 194 CE LYS A 308 6.571 -15.974 2.552 1.00 25.00 C ATOM 195 NZ LYS A 308 5.370 -16.843 2.233 1.00 25.00 N ATOM 0 H LYS A 308 11.195 -14.829 1.044 1.00 25.00 H new ATOM 0 HA LYS A 308 11.913 -17.584 1.425 1.00 25.00 H new ATOM 0 HB2 LYS A 308 10.278 -17.601 3.168 1.00 25.00 H new ATOM 0 HB3 LYS A 308 11.161 -16.090 3.255 1.00 25.00 H new ATOM 0 HG2 LYS A 308 9.067 -15.231 3.546 1.00 25.00 H new ATOM 0 HG3 LYS A 308 9.072 -15.217 1.794 1.00 25.00 H new ATOM 0 HD2 LYS A 308 7.928 -17.484 1.814 1.00 25.00 H new ATOM 0 HD3 LYS A 308 7.846 -17.395 3.562 1.00 25.00 H new ATOM 0 HE2 LYS A 308 6.399 -15.450 3.492 1.00 25.00 H new ATOM 0 HE3 LYS A 308 6.683 -15.214 1.779 1.00 25.00 H new ATOM 0 HZ1 LYS A 308 4.518 -16.249 2.173 1.00 25.00 H new ATOM 0 HZ2 LYS A 308 5.521 -17.324 1.323 1.00 25.00 H new ATOM 0 HZ3 LYS A 308 5.246 -17.552 2.983 1.00 25.00 H new ATOM 209 N VAL A 309 9.413 -16.898 -0.517 1.00 25.00 N ATOM 210 CA VAL A 309 8.392 -17.460 -1.397 1.00 25.00 C ATOM 211 C VAL A 309 9.053 -18.318 -2.455 1.00 25.00 C ATOM 212 O VAL A 309 8.546 -19.363 -2.793 1.00 25.00 O ATOM 213 CB VAL A 309 7.554 -16.354 -2.096 1.00 25.00 C ATOM 214 CG1 VAL A 309 6.537 -16.970 -3.010 1.00 25.00 C ATOM 215 CG2 VAL A 309 6.850 -15.479 -1.060 1.00 25.00 C ATOM 0 H VAL A 309 9.579 -15.900 -0.647 1.00 25.00 H new ATOM 0 HA VAL A 309 7.720 -18.058 -0.781 1.00 25.00 H new ATOM 0 HB VAL A 309 8.231 -15.733 -2.682 1.00 25.00 H new ATOM 0 HG11 VAL A 309 5.957 -16.183 -3.493 1.00 25.00 H new ATOM 0 HG12 VAL A 309 7.044 -17.565 -3.770 1.00 25.00 H new ATOM 0 HG13 VAL A 309 5.870 -17.610 -2.433 1.00 25.00 H new ATOM 0 HG21 VAL A 309 6.268 -14.710 -1.568 1.00 25.00 H new ATOM 0 HG22 VAL A 309 6.186 -16.095 -0.454 1.00 25.00 H new ATOM 0 HG23 VAL A 309 7.593 -15.006 -0.418 1.00 25.00 H new ATOM 225 N GLU A 310 10.225 -17.904 -2.913 1.00 25.00 N ATOM 226 CA GLU A 310 10.983 -18.660 -3.916 1.00 25.00 C ATOM 227 C GLU A 310 11.164 -20.120 -3.500 1.00 25.00 C ATOM 228 O GLU A 310 11.109 -21.024 -4.317 1.00 25.00 O ATOM 229 CB GLU A 310 12.357 -18.008 -4.089 1.00 25.00 C ATOM 230 CG GLU A 310 13.241 -18.625 -5.163 1.00 25.00 C ATOM 231 CD GLU A 310 14.646 -18.063 -5.098 1.00 25.00 C ATOM 232 OE1 GLU A 310 14.880 -16.962 -5.643 1.00 25.00 O ATOM 233 OE2 GLU A 310 15.481 -18.626 -4.358 1.00 25.00 O ATOM 0 H GLU A 310 10.680 -17.044 -2.607 1.00 25.00 H new ATOM 0 HA GLU A 310 10.427 -18.645 -4.854 1.00 25.00 H new ATOM 0 HB2 GLU A 310 12.213 -16.953 -4.323 1.00 25.00 H new ATOM 0 HB3 GLU A 310 12.885 -18.055 -3.137 1.00 25.00 H new ATOM 0 HG2 GLU A 310 13.272 -19.707 -5.036 1.00 25.00 H new ATOM 0 HG3 GLU A 310 12.813 -18.432 -6.147 1.00 25.00 H new ATOM 240 N ILE A 311 11.358 -20.345 -2.210 1.00 25.00 N ATOM 241 CA ILE A 311 11.580 -21.694 -1.710 1.00 25.00 C ATOM 242 C ILE A 311 10.245 -22.423 -1.594 1.00 25.00 C ATOM 243 O ILE A 311 10.142 -23.614 -1.863 1.00 25.00 O ATOM 244 CB ILE A 311 12.275 -21.651 -0.310 1.00 25.00 C ATOM 245 CG1 ILE A 311 13.585 -20.828 -0.379 1.00 25.00 C ATOM 246 CG2 ILE A 311 12.553 -23.083 0.221 1.00 25.00 C ATOM 247 CD1 ILE A 311 14.673 -21.364 -1.352 1.00 25.00 C ATOM 0 H ILE A 311 11.366 -19.618 -1.495 1.00 25.00 H new ATOM 0 HA ILE A 311 12.228 -22.224 -2.408 1.00 25.00 H new ATOM 0 HB ILE A 311 11.596 -21.162 0.389 1.00 25.00 H new ATOM 0 HG12 ILE A 311 13.335 -19.808 -0.670 1.00 25.00 H new ATOM 0 HG13 ILE A 311 14.013 -20.778 0.622 1.00 25.00 H new ATOM 0 HG21 ILE A 311 13.037 -23.022 1.196 1.00 25.00 H new ATOM 0 HG22 ILE A 311 11.612 -23.625 0.316 1.00 25.00 H new ATOM 0 HG23 ILE A 311 13.206 -23.609 -0.476 1.00 25.00 H new ATOM 0 HD11 ILE A 311 15.545 -20.711 -1.319 1.00 25.00 H new ATOM 0 HD12 ILE A 311 14.963 -22.372 -1.054 1.00 25.00 H new ATOM 0 HD13 ILE A 311 14.275 -21.386 -2.366 1.00 25.00 H new ATOM 259 N LYS A 312 9.237 -21.713 -1.108 1.00 25.00 N ATOM 260 CA LYS A 312 7.955 -22.320 -0.804 1.00 25.00 C ATOM 261 C LYS A 312 7.021 -22.538 -1.969 1.00 25.00 C ATOM 262 O LYS A 312 6.475 -23.602 -2.103 1.00 25.00 O ATOM 263 CB LYS A 312 7.260 -21.498 0.258 1.00 25.00 C ATOM 264 CG LYS A 312 7.810 -21.821 1.625 1.00 25.00 C ATOM 265 CD LYS A 312 6.990 -21.187 2.716 1.00 25.00 C ATOM 266 CE LYS A 312 7.299 -21.831 4.071 1.00 25.00 C ATOM 267 NZ LYS A 312 6.892 -23.295 4.090 1.00 25.00 N ATOM 0 H LYS A 312 9.286 -20.712 -0.916 1.00 25.00 H new ATOM 0 HA LYS A 312 8.195 -23.326 -0.460 1.00 25.00 H new ATOM 0 HB2 LYS A 312 7.393 -20.437 0.048 1.00 25.00 H new ATOM 0 HB3 LYS A 312 6.188 -21.696 0.235 1.00 25.00 H new ATOM 0 HG2 LYS A 312 7.828 -22.902 1.764 1.00 25.00 H new ATOM 0 HG3 LYS A 312 8.841 -21.473 1.695 1.00 25.00 H new ATOM 0 HD2 LYS A 312 7.199 -20.118 2.760 1.00 25.00 H new ATOM 0 HD3 LYS A 312 5.929 -21.295 2.490 1.00 25.00 H new ATOM 0 HE2 LYS A 312 8.365 -21.744 4.283 1.00 25.00 H new ATOM 0 HE3 LYS A 312 6.772 -21.294 4.860 1.00 25.00 H new ATOM 0 HZ1 LYS A 312 6.724 -23.596 5.071 1.00 25.00 H new ATOM 0 HZ2 LYS A 312 6.021 -23.421 3.535 1.00 25.00 H new ATOM 0 HZ3 LYS A 312 7.652 -23.872 3.677 1.00 25.00 H new ATOM 281 N GLU A 313 6.810 -21.520 -2.781 1.00 25.00 N ATOM 282 CA GLU A 313 5.830 -21.617 -3.857 1.00 25.00 C ATOM 283 C GLU A 313 6.273 -22.636 -4.899 1.00 25.00 C ATOM 284 O GLU A 313 5.475 -23.428 -5.379 1.00 25.00 O ATOM 285 CB GLU A 313 5.589 -20.250 -4.475 1.00 25.00 C ATOM 286 CG GLU A 313 4.248 -19.666 -4.006 1.00 25.00 C ATOM 287 CD GLU A 313 4.024 -18.223 -4.440 1.00 25.00 C ATOM 288 OE1 GLU A 313 4.514 -17.820 -5.515 1.00 25.00 O ATOM 289 OE2 GLU A 313 3.428 -17.458 -3.636 1.00 25.00 O ATOM 0 H GLU A 313 7.295 -20.625 -2.722 1.00 25.00 H new ATOM 0 HA GLU A 313 4.885 -21.966 -3.442 1.00 25.00 H new ATOM 0 HB2 GLU A 313 6.400 -19.575 -4.202 1.00 25.00 H new ATOM 0 HB3 GLU A 313 5.595 -20.332 -5.562 1.00 25.00 H new ATOM 0 HG2 GLU A 313 3.437 -20.283 -4.394 1.00 25.00 H new ATOM 0 HG3 GLU A 313 4.198 -19.721 -2.919 1.00 25.00 H new ATOM 296 N LEU A 314 7.569 -22.678 -5.175 1.00 25.00 N ATOM 297 CA LEU A 314 8.125 -23.692 -6.076 1.00 25.00 C ATOM 298 C LEU A 314 8.139 -25.047 -5.372 1.00 25.00 C ATOM 299 O LEU A 314 8.131 -26.094 -6.009 1.00 25.00 O ATOM 300 CB LEU A 314 9.542 -23.313 -6.521 1.00 25.00 C ATOM 301 CG LEU A 314 9.677 -21.997 -7.312 1.00 25.00 C ATOM 302 CD1 LEU A 314 11.148 -21.753 -7.650 1.00 25.00 C ATOM 303 CD2 LEU A 314 8.855 -22.020 -8.607 1.00 25.00 C ATOM 0 H LEU A 314 8.256 -22.028 -4.793 1.00 25.00 H new ATOM 0 HA LEU A 314 7.497 -23.750 -6.965 1.00 25.00 H new ATOM 0 HB2 LEU A 314 10.173 -23.247 -5.635 1.00 25.00 H new ATOM 0 HB3 LEU A 314 9.937 -24.123 -7.134 1.00 25.00 H new ATOM 0 HG LEU A 314 9.293 -21.192 -6.685 1.00 25.00 H new ATOM 0 HD11 LEU A 314 11.243 -20.822 -8.209 1.00 25.00 H new ATOM 0 HD12 LEU A 314 11.726 -21.683 -6.729 1.00 25.00 H new ATOM 0 HD13 LEU A 314 11.525 -22.579 -8.253 1.00 25.00 H new ATOM 0 HD21 LEU A 314 8.979 -21.074 -9.133 1.00 25.00 H new ATOM 0 HD22 LEU A 314 9.199 -22.836 -9.242 1.00 25.00 H new ATOM 0 HD23 LEU A 314 7.802 -22.167 -8.367 1.00 25.00 H new ATOM 315 N GLY A 315 8.153 -25.011 -4.049 1.00 25.00 N ATOM 316 CA GLY A 315 8.108 -26.225 -3.255 1.00 25.00 C ATOM 317 C GLY A 315 6.765 -26.923 -3.351 1.00 25.00 C ATOM 318 O GLY A 315 6.706 -28.138 -3.222 1.00 25.00 O ATOM 0 H GLY A 315 8.195 -24.151 -3.503 1.00 25.00 H new ATOM 0 HA2 GLY A 315 8.893 -26.904 -3.588 1.00 25.00 H new ATOM 0 HA3 GLY A 315 8.316 -25.983 -2.213 1.00 25.00 H new ATOM 322 N GLU A 316 5.694 -26.183 -3.611 1.00 25.00 N ATOM 323 CA GLU A 316 4.377 -26.804 -3.780 1.00 25.00 C ATOM 324 C GLU A 316 4.385 -27.584 -5.094 1.00 25.00 C ATOM 325 O GLU A 316 3.888 -28.700 -5.182 1.00 25.00 O ATOM 326 CB GLU A 316 3.252 -25.758 -3.838 1.00 25.00 C ATOM 327 CG GLU A 316 3.293 -24.661 -2.764 1.00 25.00 C ATOM 328 CD GLU A 316 3.278 -25.189 -1.320 1.00 25.00 C ATOM 329 OE1 GLU A 316 2.576 -26.186 -1.044 1.00 25.00 O ATOM 330 OE2 GLU A 316 3.927 -24.555 -0.443 1.00 25.00 O ATOM 0 H GLU A 316 5.705 -25.168 -3.709 1.00 25.00 H new ATOM 0 HA GLU A 316 4.189 -27.453 -2.925 1.00 25.00 H new ATOM 0 HB2 GLU A 316 3.278 -25.280 -4.817 1.00 25.00 H new ATOM 0 HB3 GLU A 316 2.297 -26.277 -3.762 1.00 25.00 H new ATOM 0 HG2 GLU A 316 4.190 -24.060 -2.909 1.00 25.00 H new ATOM 0 HG3 GLU A 316 2.439 -23.998 -2.905 1.00 25.00 H new ATOM 337 N LEU A 317 4.996 -26.976 -6.107 1.00 25.00 N ATOM 338 CA LEU A 317 5.065 -27.551 -7.456 1.00 25.00 C ATOM 339 C LEU A 317 5.940 -28.793 -7.478 1.00 25.00 C ATOM 340 O LEU A 317 5.861 -29.617 -8.381 1.00 25.00 O ATOM 341 CB LEU A 317 5.631 -26.532 -8.455 1.00 25.00 C ATOM 342 CG LEU A 317 5.061 -25.103 -8.440 1.00 25.00 C ATOM 343 CD1 LEU A 317 5.615 -24.335 -9.637 1.00 25.00 C ATOM 344 CD2 LEU A 317 3.539 -25.053 -8.449 1.00 25.00 C ATOM 0 H LEU A 317 5.458 -26.071 -6.021 1.00 25.00 H new ATOM 0 HA LEU A 317 4.049 -27.821 -7.743 1.00 25.00 H new ATOM 0 HB2 LEU A 317 6.706 -26.463 -8.287 1.00 25.00 H new ATOM 0 HB3 LEU A 317 5.490 -26.936 -9.458 1.00 25.00 H new ATOM 0 HG LEU A 317 5.373 -24.643 -7.502 1.00 25.00 H new ATOM 0 HD11 LEU A 317 5.216 -23.321 -9.635 1.00 25.00 H new ATOM 0 HD12 LEU A 317 6.703 -24.298 -9.574 1.00 25.00 H new ATOM 0 HD13 LEU A 317 5.322 -24.838 -10.559 1.00 25.00 H new ATOM 0 HD21 LEU A 317 3.209 -24.014 -8.438 1.00 25.00 H new ATOM 0 HD22 LEU A 317 3.164 -25.543 -9.348 1.00 25.00 H new ATOM 0 HD23 LEU A 317 3.153 -25.566 -7.568 1.00 25.00 H new ATOM 356 N ARG A 318 6.800 -28.901 -6.474 1.00 25.00 N ATOM 357 CA ARG A 318 7.721 -30.030 -6.323 1.00 25.00 C ATOM 358 C ARG A 318 6.997 -31.369 -6.211 1.00 25.00 C ATOM 359 O ARG A 318 7.616 -32.418 -6.338 1.00 25.00 O ATOM 360 CB ARG A 318 8.640 -29.808 -5.115 1.00 25.00 C ATOM 361 CG ARG A 318 9.972 -30.544 -5.200 1.00 25.00 C ATOM 362 CD ARG A 318 10.878 -29.907 -6.243 1.00 25.00 C ATOM 363 NE ARG A 318 12.059 -30.739 -6.511 1.00 25.00 N ATOM 364 CZ ARG A 318 12.995 -30.465 -7.410 1.00 25.00 C ATOM 365 NH1 ARG A 318 12.957 -29.383 -8.151 1.00 25.00 N ATOM 366 NH2 ARG A 318 13.983 -31.298 -7.571 1.00 25.00 N ATOM 0 H ARG A 318 6.882 -28.204 -5.733 1.00 25.00 H new ATOM 0 HA ARG A 318 8.324 -30.076 -7.230 1.00 25.00 H new ATOM 0 HB2 ARG A 318 8.834 -28.740 -5.011 1.00 25.00 H new ATOM 0 HB3 ARG A 318 8.118 -30.127 -4.212 1.00 25.00 H new ATOM 0 HG2 ARG A 318 10.463 -30.528 -4.227 1.00 25.00 H new ATOM 0 HG3 ARG A 318 9.799 -31.590 -5.453 1.00 25.00 H new ATOM 0 HD2 ARG A 318 10.320 -29.756 -7.167 1.00 25.00 H new ATOM 0 HD3 ARG A 318 11.196 -28.923 -5.898 1.00 25.00 H new ATOM 0 HE ARG A 318 12.167 -31.593 -5.964 1.00 25.00 H new ATOM 0 HH11 ARG A 318 12.190 -28.719 -8.046 1.00 25.00 H new ATOM 0 HH12 ARG A 318 13.695 -29.205 -8.832 1.00 25.00 H new ATOM 0 HH21 ARG A 318 14.030 -32.148 -7.009 1.00 25.00 H new ATOM 0 HH22 ARG A 318 14.710 -31.100 -8.259 1.00 25.00 H new ATOM 380 N LYS A 319 5.706 -31.337 -5.909 1.00 25.00 N ATOM 381 CA LYS A 319 4.909 -32.560 -5.850 1.00 25.00 C ATOM 382 C LYS A 319 4.870 -33.238 -7.231 1.00 25.00 C ATOM 383 O LYS A 319 4.799 -34.467 -7.306 1.00 25.00 O ATOM 384 CB LYS A 319 3.496 -32.226 -5.354 1.00 25.00 C ATOM 385 CG LYS A 319 2.595 -33.431 -5.122 1.00 25.00 C ATOM 386 CD LYS A 319 3.124 -34.309 -3.999 1.00 25.00 C ATOM 387 CE LYS A 319 2.251 -35.525 -3.817 1.00 25.00 C ATOM 388 NZ LYS A 319 2.821 -36.392 -2.739 1.00 25.00 N ATOM 0 H LYS A 319 5.188 -30.483 -5.702 1.00 25.00 H new ATOM 0 HA LYS A 319 5.366 -33.260 -5.150 1.00 25.00 H new ATOM 0 HB2 LYS A 319 3.577 -31.667 -4.422 1.00 25.00 H new ATOM 0 HB3 LYS A 319 3.018 -31.568 -6.080 1.00 25.00 H new ATOM 0 HG2 LYS A 319 1.588 -33.093 -4.878 1.00 25.00 H new ATOM 0 HG3 LYS A 319 2.522 -34.015 -6.039 1.00 25.00 H new ATOM 0 HD2 LYS A 319 4.145 -34.618 -4.223 1.00 25.00 H new ATOM 0 HD3 LYS A 319 3.160 -33.739 -3.071 1.00 25.00 H new ATOM 0 HE2 LYS A 319 1.237 -35.222 -3.556 1.00 25.00 H new ATOM 0 HE3 LYS A 319 2.187 -36.083 -4.751 1.00 25.00 H new ATOM 0 HZ1 LYS A 319 2.219 -37.231 -2.613 1.00 25.00 H new ATOM 0 HZ2 LYS A 319 3.781 -36.691 -3.005 1.00 25.00 H new ATOM 0 HZ3 LYS A 319 2.860 -35.857 -1.848 1.00 25.00 H new ATOM 402 N GLU A 320 5.018 -32.418 -8.273 1.00 25.00 N ATOM 403 CA GLU A 320 5.137 -32.827 -9.689 1.00 25.00 C ATOM 404 C GLU A 320 3.887 -33.506 -10.296 1.00 25.00 C ATOM 405 O GLU A 320 3.088 -34.132 -9.593 1.00 25.00 O ATOM 406 CB GLU A 320 6.398 -33.700 -9.905 1.00 25.00 C ATOM 407 CG GLU A 320 7.705 -32.903 -9.860 1.00 25.00 C ATOM 408 CD GLU A 320 8.931 -33.750 -10.207 1.00 25.00 C ATOM 409 OE1 GLU A 320 9.223 -34.731 -9.486 1.00 25.00 O ATOM 410 OE2 GLU A 320 9.631 -33.405 -11.189 1.00 25.00 O ATOM 0 H GLU A 320 5.061 -31.406 -8.157 1.00 25.00 H new ATOM 0 HA GLU A 320 5.233 -31.890 -10.238 1.00 25.00 H new ATOM 0 HB2 GLU A 320 6.428 -34.477 -9.141 1.00 25.00 H new ATOM 0 HB3 GLU A 320 6.321 -34.204 -10.869 1.00 25.00 H new ATOM 0 HG2 GLU A 320 7.639 -32.067 -10.556 1.00 25.00 H new ATOM 0 HG3 GLU A 320 7.832 -32.480 -8.864 1.00 25.00 H new ATOM 417 N PRO A 321 3.709 -33.413 -11.637 1.00 25.00 N ATOM 418 CA PRO A 321 4.530 -32.774 -12.687 1.00 25.00 C ATOM 419 C PRO A 321 4.505 -31.233 -12.763 1.00 25.00 C ATOM 420 O PRO A 321 5.510 -30.592 -12.500 1.00 25.00 O ATOM 421 CB PRO A 321 3.983 -33.407 -13.970 1.00 25.00 C ATOM 422 CG PRO A 321 2.556 -33.706 -13.665 1.00 25.00 C ATOM 423 CD PRO A 321 2.528 -34.090 -12.208 1.00 25.00 C ATOM 0 HA PRO A 321 5.587 -32.948 -12.486 1.00 25.00 H new ATOM 0 HB2 PRO A 321 4.073 -32.727 -14.817 1.00 25.00 H new ATOM 0 HB3 PRO A 321 4.531 -34.313 -14.229 1.00 25.00 H new ATOM 0 HG2 PRO A 321 1.924 -32.838 -13.854 1.00 25.00 H new ATOM 0 HG3 PRO A 321 2.182 -34.516 -14.292 1.00 25.00 H new ATOM 0 HD2 PRO A 321 1.607 -33.761 -11.726 1.00 25.00 H new ATOM 0 HD3 PRO A 321 2.586 -35.171 -12.079 1.00 25.00 H new ATOM 431 N SER A 322 3.394 -30.644 -13.191 1.00 25.00 N ATOM 432 CA SER A 322 3.301 -29.186 -13.345 1.00 25.00 C ATOM 433 C SER A 322 2.988 -28.510 -12.019 1.00 25.00 C ATOM 434 O SER A 322 3.222 -27.315 -11.834 1.00 25.00 O ATOM 435 CB SER A 322 2.201 -28.850 -14.347 1.00 25.00 C ATOM 436 OG SER A 322 2.407 -29.559 -15.558 1.00 25.00 O ATOM 0 H SER A 322 2.543 -31.148 -13.439 1.00 25.00 H new ATOM 0 HA SER A 322 4.264 -28.821 -13.702 1.00 25.00 H new ATOM 0 HB2 SER A 322 1.228 -29.106 -13.929 1.00 25.00 H new ATOM 0 HB3 SER A 322 2.192 -27.778 -14.542 1.00 25.00 H new ATOM 0 HG SER A 322 1.694 -29.337 -16.193 1.00 25.00 H new ATOM 442 N LEU A 323 2.407 -29.300 -11.133 1.00 25.00 N ATOM 443 CA LEU A 323 1.987 -28.904 -9.807 1.00 25.00 C ATOM 444 C LEU A 323 1.882 -30.262 -9.155 1.00 25.00 C ATOM 445 O LEU A 323 1.515 -31.185 -9.924 1.00 25.00 O ATOM 446 CB LEU A 323 0.618 -28.204 -9.845 1.00 25.00 C ATOM 447 CG LEU A 323 -0.098 -28.053 -8.494 1.00 25.00 C ATOM 448 CD1 LEU A 323 0.701 -27.220 -7.500 1.00 25.00 C ATOM 449 CD2 LEU A 323 -1.463 -27.407 -8.728 1.00 25.00 C ATOM 450 OXT LEU A 323 2.224 -30.423 -7.978 1.00 25.00 O ATOM 0 H LEU A 323 2.207 -30.280 -11.331 1.00 25.00 H new ATOM 0 HA LEU A 323 2.647 -28.196 -9.305 1.00 25.00 H new ATOM 0 HB2 LEU A 323 0.751 -27.212 -10.276 1.00 25.00 H new ATOM 0 HB3 LEU A 323 -0.034 -28.760 -10.519 1.00 25.00 H new ATOM 0 HG LEU A 323 -0.209 -29.047 -8.061 1.00 25.00 H new ATOM 0 HD11 LEU A 323 0.150 -27.145 -6.563 1.00 25.00 H new ATOM 0 HD12 LEU A 323 1.664 -27.696 -7.317 1.00 25.00 H new ATOM 0 HD13 LEU A 323 0.861 -26.222 -7.908 1.00 25.00 H new ATOM 0 HD21 LEU A 323 -1.981 -27.295 -7.775 1.00 25.00 H new ATOM 0 HD22 LEU A 323 -1.328 -26.427 -9.185 1.00 25.00 H new ATOM 0 HD23 LEU A 323 -2.055 -28.038 -9.391 1.00 25.00 H new TER 462 LEU A 323