USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 302 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 Single : A 12 SER OG : rot -157:sc= -0.443 USER MOD Single : A 13 TYR OH : rot 73:sc= 0.439 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 9:sc= 0.961 USER MOD Single : A 19 MET CE :methyl -173:sc= -6.09! (180deg=-6.36!) USER MOD Single : A 20 ASN : amide:sc= -0.268 X(o=-0.27,f=-0.27) USER MOD Single : A 22 ASN : amide:sc= -1.12 K(o=-1.1,f=-4.1!) USER MOD Single : A 31 ASN : amide:sc= -0.903 K(o=-0.9,f=-2.2) USER MOD Single : A 34 LYS NZ :NH3+ -118:sc= 0.00466 (180deg=0) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 HIS : no HD1:sc= -0.76 K(o=-0.76,f=-0.25) USER MOD ----------------------------------------------------------------- ATOM 108 N GLU A 7 5.628 -9.335 6.794 1.00 0.00 N ATOM 109 CA GLU A 7 5.575 -8.405 7.911 1.00 0.00 C ATOM 110 C GLU A 7 6.273 -7.105 7.540 1.00 0.00 C ATOM 111 O GLU A 7 5.829 -6.020 7.913 1.00 0.00 O ATOM 112 CB GLU A 7 6.220 -9.027 9.155 1.00 0.00 C ATOM 113 CG GLU A 7 5.213 -9.464 10.207 1.00 0.00 C ATOM 114 CD GLU A 7 4.205 -10.462 9.669 1.00 0.00 C ATOM 115 OE1 GLU A 7 3.185 -10.024 9.097 1.00 0.00 O ATOM 116 OE2 GLU A 7 4.437 -11.680 9.820 1.00 0.00 O ATOM 0 HA GLU A 7 4.532 -8.188 8.139 1.00 0.00 H new ATOM 0 HB2 GLU A 7 6.815 -9.889 8.853 1.00 0.00 H new ATOM 0 HB3 GLU A 7 6.906 -8.305 9.598 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.743 -9.907 11.050 1.00 0.00 H new ATOM 0 HG3 GLU A 7 4.686 -8.589 10.586 1.00 0.00 H new ATOM 123 N LEU A 8 7.360 -7.227 6.790 1.00 0.00 N ATOM 124 CA LEU A 8 8.120 -6.068 6.343 1.00 0.00 C ATOM 125 C LEU A 8 7.457 -5.434 5.128 1.00 0.00 C ATOM 126 O LEU A 8 7.491 -4.216 4.949 1.00 0.00 O ATOM 127 CB LEU A 8 9.553 -6.467 6.009 1.00 0.00 C ATOM 128 CG LEU A 8 10.503 -6.479 7.203 1.00 0.00 C ATOM 129 CD1 LEU A 8 10.681 -5.076 7.758 1.00 0.00 C ATOM 130 CD2 LEU A 8 9.989 -7.420 8.281 1.00 0.00 C ATOM 0 H LEU A 8 7.737 -8.122 6.477 1.00 0.00 H new ATOM 0 HA LEU A 8 8.140 -5.338 7.152 1.00 0.00 H new ATOM 0 HB2 LEU A 8 9.544 -7.459 5.558 1.00 0.00 H new ATOM 0 HB3 LEU A 8 9.942 -5.779 5.258 1.00 0.00 H new ATOM 0 HG LEU A 8 11.475 -6.839 6.867 1.00 0.00 H new ATOM 0 HD11 LEU A 8 11.362 -5.105 8.609 1.00 0.00 H new ATOM 0 HD12 LEU A 8 11.094 -4.428 6.985 1.00 0.00 H new ATOM 0 HD13 LEU A 8 9.715 -4.687 8.079 1.00 0.00 H new ATOM 0 HD21 LEU A 8 10.678 -7.417 9.126 1.00 0.00 H new ATOM 0 HD22 LEU A 8 9.005 -7.089 8.614 1.00 0.00 H new ATOM 0 HD23 LEU A 8 9.915 -8.430 7.877 1.00 0.00 H new ATOM 142 N LEU A 9 6.847 -6.275 4.298 1.00 0.00 N ATOM 143 CA LEU A 9 6.163 -5.810 3.097 1.00 0.00 C ATOM 144 C LEU A 9 4.850 -5.134 3.459 1.00 0.00 C ATOM 145 O LEU A 9 4.543 -4.045 2.973 1.00 0.00 O ATOM 146 CB LEU A 9 5.909 -6.986 2.147 1.00 0.00 C ATOM 147 CG LEU A 9 5.086 -6.657 0.898 1.00 0.00 C ATOM 148 CD1 LEU A 9 5.941 -5.928 -0.127 1.00 0.00 C ATOM 149 CD2 LEU A 9 4.501 -7.929 0.299 1.00 0.00 C ATOM 0 H LEU A 9 6.813 -7.285 4.436 1.00 0.00 H new ATOM 0 HA LEU A 9 6.799 -5.081 2.595 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.871 -7.390 1.831 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.398 -7.774 2.700 1.00 0.00 H new ATOM 0 HG LEU A 9 4.264 -6.002 1.187 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.340 -5.702 -1.008 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.315 -5.000 0.305 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.782 -6.559 -0.414 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.919 -7.679 -0.588 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.309 -8.607 0.024 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.856 -8.413 1.032 1.00 0.00 H new ATOM 161 N ILE A 10 4.081 -5.782 4.320 1.00 0.00 N ATOM 162 CA ILE A 10 2.805 -5.235 4.743 1.00 0.00 C ATOM 163 C ILE A 10 3.014 -3.991 5.597 1.00 0.00 C ATOM 164 O ILE A 10 2.240 -3.037 5.524 1.00 0.00 O ATOM 165 CB ILE A 10 1.971 -6.287 5.501 1.00 0.00 C ATOM 166 CG1 ILE A 10 1.680 -7.457 4.570 1.00 0.00 C ATOM 167 CG2 ILE A 10 0.668 -5.693 6.024 1.00 0.00 C ATOM 168 CD1 ILE A 10 1.352 -8.731 5.299 1.00 0.00 C ATOM 0 H ILE A 10 4.318 -6.682 4.737 1.00 0.00 H new ATOM 0 HA ILE A 10 2.247 -4.950 3.851 1.00 0.00 H new ATOM 0 HB ILE A 10 2.543 -6.632 6.362 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.847 -7.195 3.918 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.545 -7.626 3.929 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.104 -6.461 6.553 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.890 -4.872 6.706 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.076 -5.320 5.188 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.156 -9.523 4.577 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.194 -9.016 5.930 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.469 -8.578 5.919 1.00 0.00 H new ATOM 180 N GLU A 11 4.079 -3.998 6.388 1.00 0.00 N ATOM 181 CA GLU A 11 4.402 -2.856 7.230 1.00 0.00 C ATOM 182 C GLU A 11 4.675 -1.630 6.368 1.00 0.00 C ATOM 183 O GLU A 11 4.448 -0.501 6.794 1.00 0.00 O ATOM 184 CB GLU A 11 5.616 -3.161 8.104 1.00 0.00 C ATOM 185 CG GLU A 11 5.261 -3.745 9.461 1.00 0.00 C ATOM 186 CD GLU A 11 6.485 -4.063 10.297 1.00 0.00 C ATOM 187 OE1 GLU A 11 7.205 -3.117 10.682 1.00 0.00 O ATOM 188 OE2 GLU A 11 6.725 -5.259 10.567 1.00 0.00 O ATOM 0 H GLU A 11 4.731 -4.779 6.464 1.00 0.00 H new ATOM 0 HA GLU A 11 3.550 -2.652 7.878 1.00 0.00 H new ATOM 0 HB2 GLU A 11 6.266 -3.859 7.577 1.00 0.00 H new ATOM 0 HB3 GLU A 11 6.186 -2.244 8.251 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.629 -3.040 10.002 1.00 0.00 H new ATOM 0 HG3 GLU A 11 4.676 -4.654 9.320 1.00 0.00 H new ATOM 195 N SER A 12 5.152 -1.862 5.146 1.00 0.00 N ATOM 196 CA SER A 12 5.437 -0.770 4.225 1.00 0.00 C ATOM 197 C SER A 12 4.134 -0.188 3.701 1.00 0.00 C ATOM 198 O SER A 12 3.952 1.030 3.665 1.00 0.00 O ATOM 199 CB SER A 12 6.301 -1.261 3.061 1.00 0.00 C ATOM 200 OG SER A 12 7.128 -0.221 2.567 1.00 0.00 O ATOM 0 H SER A 12 5.347 -2.792 4.775 1.00 0.00 H new ATOM 0 HA SER A 12 5.987 0.005 4.758 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.919 -2.097 3.390 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.661 -1.633 2.261 1.00 0.00 H new ATOM 0 HG SER A 12 7.387 -0.420 1.643 1.00 0.00 H new ATOM 206 N TYR A 13 3.219 -1.071 3.315 1.00 0.00 N ATOM 207 CA TYR A 13 1.919 -0.650 2.814 1.00 0.00 C ATOM 208 C TYR A 13 1.143 0.051 3.919 1.00 0.00 C ATOM 209 O TYR A 13 0.443 1.033 3.680 1.00 0.00 O ATOM 210 CB TYR A 13 1.124 -1.853 2.310 1.00 0.00 C ATOM 211 CG TYR A 13 -0.184 -1.482 1.647 1.00 0.00 C ATOM 212 CD1 TYR A 13 -0.206 -0.879 0.396 1.00 0.00 C ATOM 213 CD2 TYR A 13 -1.397 -1.733 2.276 1.00 0.00 C ATOM 214 CE1 TYR A 13 -1.399 -0.536 -0.211 1.00 0.00 C ATOM 215 CE2 TYR A 13 -2.595 -1.394 1.675 1.00 0.00 C ATOM 216 CZ TYR A 13 -2.591 -0.796 0.433 1.00 0.00 C ATOM 217 OH TYR A 13 -3.781 -0.458 -0.168 1.00 0.00 O ATOM 0 H TYR A 13 3.355 -2.082 3.340 1.00 0.00 H new ATOM 0 HA TYR A 13 2.073 0.040 1.984 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.736 -2.410 1.601 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.920 -2.520 3.148 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.725 -0.675 -0.111 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.404 -2.200 3.250 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.398 -0.067 -1.184 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.530 -1.597 2.176 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.963 -1.078 -0.904 1.00 0.00 H new ATOM 227 N PHE A 14 1.285 -0.465 5.133 1.00 0.00 N ATOM 228 CA PHE A 14 0.611 0.100 6.293 1.00 0.00 C ATOM 229 C PHE A 14 1.269 1.412 6.707 1.00 0.00 C ATOM 230 O PHE A 14 0.592 2.408 6.965 1.00 0.00 O ATOM 231 CB PHE A 14 0.637 -0.908 7.450 1.00 0.00 C ATOM 232 CG PHE A 14 -0.248 -2.126 7.259 1.00 0.00 C ATOM 233 CD1 PHE A 14 -1.035 -2.290 6.122 1.00 0.00 C ATOM 234 CD2 PHE A 14 -0.285 -3.117 8.230 1.00 0.00 C ATOM 235 CE1 PHE A 14 -1.829 -3.409 5.961 1.00 0.00 C ATOM 236 CE2 PHE A 14 -1.081 -4.239 8.074 1.00 0.00 C ATOM 237 CZ PHE A 14 -1.853 -4.385 6.938 1.00 0.00 C ATOM 0 H PHE A 14 1.865 -1.279 5.340 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.426 0.310 6.033 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.664 -1.243 7.597 1.00 0.00 H new ATOM 0 HB3 PHE A 14 0.334 -0.397 8.364 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -1.025 -1.531 5.354 1.00 0.00 H new ATOM 0 HD2 PHE A 14 0.316 -3.011 9.121 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -2.431 -3.521 5.071 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.098 -5.000 8.840 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.474 -5.260 6.814 1.00 0.00 H new ATOM 247 N LYS A 15 2.596 1.405 6.753 1.00 0.00 N ATOM 248 CA LYS A 15 3.358 2.589 7.121 1.00 0.00 C ATOM 249 C LYS A 15 3.176 3.687 6.082 1.00 0.00 C ATOM 250 O LYS A 15 2.969 4.851 6.423 1.00 0.00 O ATOM 251 CB LYS A 15 4.842 2.245 7.255 1.00 0.00 C ATOM 252 CG LYS A 15 5.191 1.559 8.568 1.00 0.00 C ATOM 253 CD LYS A 15 4.985 2.487 9.758 1.00 0.00 C ATOM 254 CE LYS A 15 4.212 1.803 10.875 1.00 0.00 C ATOM 255 NZ LYS A 15 4.606 2.314 12.216 1.00 0.00 N ATOM 0 H LYS A 15 3.167 0.588 6.539 1.00 0.00 H new ATOM 0 HA LYS A 15 2.987 2.948 8.081 1.00 0.00 H new ATOM 0 HB2 LYS A 15 5.133 1.598 6.428 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.428 3.160 7.165 1.00 0.00 H new ATOM 0 HG2 LYS A 15 4.574 0.669 8.689 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.229 1.226 8.541 1.00 0.00 H new ATOM 0 HD2 LYS A 15 5.953 2.817 10.134 1.00 0.00 H new ATOM 0 HD3 LYS A 15 4.447 3.379 9.436 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.144 1.960 10.726 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.385 0.728 10.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 4.057 1.823 12.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 5.620 2.142 12.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 4.417 3.335 12.268 1.00 0.00 H new ATOM 269 N ALA A 16 3.261 3.307 4.812 1.00 0.00 N ATOM 270 CA ALA A 16 3.114 4.256 3.716 1.00 0.00 C ATOM 271 C ALA A 16 1.716 4.859 3.678 1.00 0.00 C ATOM 272 O ALA A 16 1.551 6.034 3.355 1.00 0.00 O ATOM 273 CB ALA A 16 3.440 3.586 2.389 1.00 0.00 C ATOM 0 H ALA A 16 3.431 2.346 4.516 1.00 0.00 H new ATOM 0 HA ALA A 16 3.819 5.070 3.885 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.326 4.307 1.580 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.467 3.222 2.408 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.761 2.749 2.228 1.00 0.00 H new ATOM 279 N THR A 17 0.712 4.058 4.012 1.00 0.00 N ATOM 280 CA THR A 17 -0.662 4.538 4.014 1.00 0.00 C ATOM 281 C THR A 17 -0.864 5.574 5.113 1.00 0.00 C ATOM 282 O THR A 17 -1.659 6.503 4.970 1.00 0.00 O ATOM 283 CB THR A 17 -1.638 3.376 4.200 1.00 0.00 C ATOM 284 OG1 THR A 17 -1.240 2.554 5.283 1.00 0.00 O ATOM 285 CG2 THR A 17 -1.763 2.496 2.976 1.00 0.00 C ATOM 0 H THR A 17 0.823 3.081 4.283 1.00 0.00 H new ATOM 0 HA THR A 17 -0.860 5.007 3.050 1.00 0.00 H new ATOM 0 HB THR A 17 -2.605 3.841 4.392 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.505 2.985 5.768 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.471 1.692 3.177 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.119 3.091 2.135 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.789 2.070 2.733 1.00 0.00 H new ATOM 293 N GLU A 18 -0.139 5.404 6.215 1.00 0.00 N ATOM 294 CA GLU A 18 -0.238 6.319 7.347 1.00 0.00 C ATOM 295 C GLU A 18 0.489 7.634 7.069 1.00 0.00 C ATOM 296 O GLU A 18 -0.045 8.715 7.317 1.00 0.00 O ATOM 297 CB GLU A 18 0.325 5.658 8.609 1.00 0.00 C ATOM 298 CG GLU A 18 -0.750 5.128 9.546 1.00 0.00 C ATOM 299 CD GLU A 18 -0.522 3.682 9.944 1.00 0.00 C ATOM 300 OE1 GLU A 18 0.419 3.423 10.722 1.00 0.00 O ATOM 301 OE2 GLU A 18 -1.286 2.811 9.478 1.00 0.00 O ATOM 0 H GLU A 18 0.524 4.640 6.348 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.292 6.548 7.502 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.980 4.837 8.318 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.939 6.381 9.145 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.781 5.746 10.443 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.723 5.218 9.063 1.00 0.00 H new ATOM 308 N MET A 19 1.710 7.532 6.564 1.00 0.00 N ATOM 309 CA MET A 19 2.515 8.709 6.262 1.00 0.00 C ATOM 310 C MET A 19 2.144 9.332 4.916 1.00 0.00 C ATOM 311 O MET A 19 2.548 10.456 4.614 1.00 0.00 O ATOM 312 CB MET A 19 3.997 8.335 6.265 1.00 0.00 C ATOM 313 CG MET A 19 4.411 7.427 5.118 1.00 0.00 C ATOM 314 SD MET A 19 6.193 7.172 5.045 1.00 0.00 S ATOM 315 CE MET A 19 6.281 5.386 5.136 1.00 0.00 C ATOM 0 H MET A 19 2.167 6.644 6.354 1.00 0.00 H new ATOM 0 HA MET A 19 2.314 9.451 7.035 1.00 0.00 H new ATOM 0 HB2 MET A 19 4.591 9.248 6.224 1.00 0.00 H new ATOM 0 HB3 MET A 19 4.234 7.842 7.208 1.00 0.00 H new ATOM 0 HG2 MET A 19 3.914 6.463 5.225 1.00 0.00 H new ATOM 0 HG3 MET A 19 4.071 7.859 4.177 1.00 0.00 H new ATOM 0 HE1 MET A 19 7.322 5.077 5.228 1.00 0.00 H new ATOM 0 HE2 MET A 19 5.722 5.038 6.004 1.00 0.00 H new ATOM 0 HE3 MET A 19 5.853 4.954 4.232 1.00 0.00 H new ATOM 325 N ASN A 20 1.391 8.596 4.099 1.00 0.00 N ATOM 326 CA ASN A 20 0.985 9.070 2.776 1.00 0.00 C ATOM 327 C ASN A 20 2.165 9.007 1.815 1.00 0.00 C ATOM 328 O ASN A 20 2.347 9.886 0.971 1.00 0.00 O ATOM 329 CB ASN A 20 0.428 10.497 2.837 1.00 0.00 C ATOM 330 CG ASN A 20 -0.521 10.699 4.003 1.00 0.00 C ATOM 331 OD1 ASN A 20 -1.519 9.989 4.136 1.00 0.00 O ATOM 332 ND2 ASN A 20 -0.215 11.671 4.854 1.00 0.00 N ATOM 0 H ASN A 20 1.048 7.664 4.332 1.00 0.00 H new ATOM 0 HA ASN A 20 0.190 8.418 2.415 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.254 11.203 2.918 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.092 10.721 1.906 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -0.817 11.854 5.657 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.622 12.235 4.705 1.00 0.00 H new ATOM 339 N LEU A 21 2.965 7.952 1.955 1.00 0.00 N ATOM 340 CA LEU A 21 4.140 7.744 1.111 1.00 0.00 C ATOM 341 C LEU A 21 3.746 7.744 -0.365 1.00 0.00 C ATOM 342 O LEU A 21 2.585 7.506 -0.702 1.00 0.00 O ATOM 343 CB LEU A 21 4.807 6.414 1.481 1.00 0.00 C ATOM 344 CG LEU A 21 6.308 6.318 1.188 1.00 0.00 C ATOM 345 CD1 LEU A 21 6.954 5.262 2.073 1.00 0.00 C ATOM 346 CD2 LEU A 21 6.556 6.012 -0.288 1.00 0.00 C ATOM 0 H LEU A 21 2.819 7.222 2.652 1.00 0.00 H new ATOM 0 HA LEU A 21 4.845 8.559 1.277 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.651 6.234 2.545 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.299 5.613 0.945 1.00 0.00 H new ATOM 0 HG LEU A 21 6.763 7.283 1.412 1.00 0.00 H new ATOM 0 HD11 LEU A 21 8.020 5.206 1.853 1.00 0.00 H new ATOM 0 HD12 LEU A 21 6.813 5.529 3.120 1.00 0.00 H new ATOM 0 HD13 LEU A 21 6.492 4.294 1.880 1.00 0.00 H new ATOM 0 HD21 LEU A 21 7.629 5.949 -0.471 1.00 0.00 H new ATOM 0 HD22 LEU A 21 6.087 5.063 -0.547 1.00 0.00 H new ATOM 0 HD23 LEU A 21 6.129 6.806 -0.901 1.00 0.00 H new ATOM 358 N ASN A 22 4.716 8.020 -1.242 1.00 0.00 N ATOM 359 CA ASN A 22 4.481 8.060 -2.694 1.00 0.00 C ATOM 360 C ASN A 22 3.577 6.917 -3.164 1.00 0.00 C ATOM 361 O ASN A 22 3.760 5.764 -2.774 1.00 0.00 O ATOM 362 CB ASN A 22 5.814 8.004 -3.441 1.00 0.00 C ATOM 363 CG ASN A 22 5.646 8.176 -4.938 1.00 0.00 C ATOM 364 OD1 ASN A 22 4.580 8.567 -5.414 1.00 0.00 O ATOM 365 ND2 ASN A 22 6.701 7.884 -5.689 1.00 0.00 N ATOM 0 H ASN A 22 5.679 8.221 -0.972 1.00 0.00 H new ATOM 0 HA ASN A 22 3.971 8.997 -2.915 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.474 8.784 -3.060 1.00 0.00 H new ATOM 0 HB3 ASN A 22 6.300 7.049 -3.240 1.00 0.00 H new ATOM 0 HD21 ASN A 22 6.648 7.981 -6.703 1.00 0.00 H new ATOM 0 HD22 ASN A 22 7.565 7.563 -5.252 1.00 0.00 H new ATOM 372 N ARG A 23 2.594 7.254 -3.996 1.00 0.00 N ATOM 373 CA ARG A 23 1.647 6.270 -4.513 1.00 0.00 C ATOM 374 C ARG A 23 2.355 5.102 -5.190 1.00 0.00 C ATOM 375 O ARG A 23 1.841 3.985 -5.211 1.00 0.00 O ATOM 376 CB ARG A 23 0.681 6.932 -5.499 1.00 0.00 C ATOM 377 CG ARG A 23 -0.650 6.209 -5.623 1.00 0.00 C ATOM 378 CD ARG A 23 -1.790 7.181 -5.886 1.00 0.00 C ATOM 379 NE ARG A 23 -2.190 7.187 -7.292 1.00 0.00 N ATOM 380 CZ ARG A 23 -2.828 6.182 -7.893 1.00 0.00 C ATOM 381 NH1 ARG A 23 -3.146 5.083 -7.217 1.00 0.00 N ATOM 382 NH2 ARG A 23 -3.150 6.277 -9.175 1.00 0.00 N ATOM 0 H ARG A 23 2.433 8.205 -4.327 1.00 0.00 H new ATOM 0 HA ARG A 23 1.089 5.876 -3.663 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.499 7.959 -5.183 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.152 6.979 -6.481 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.596 5.482 -6.433 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.849 5.652 -4.708 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.646 6.912 -5.267 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.486 8.185 -5.591 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.967 8.012 -7.849 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.902 5.003 -6.230 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.634 4.320 -7.685 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.910 7.118 -9.700 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.638 5.509 -9.637 1.00 0.00 H new ATOM 396 N ASP A 24 3.531 5.362 -5.745 1.00 0.00 N ATOM 397 CA ASP A 24 4.288 4.318 -6.421 1.00 0.00 C ATOM 398 C ASP A 24 4.749 3.254 -5.433 1.00 0.00 C ATOM 399 O ASP A 24 4.773 2.066 -5.753 1.00 0.00 O ATOM 400 CB ASP A 24 5.490 4.914 -7.154 1.00 0.00 C ATOM 401 CG ASP A 24 5.152 5.344 -8.568 1.00 0.00 C ATOM 402 OD1 ASP A 24 5.238 4.498 -9.482 1.00 0.00 O ATOM 403 OD2 ASP A 24 4.801 6.527 -8.760 1.00 0.00 O ATOM 0 H ASP A 24 3.978 6.279 -5.741 1.00 0.00 H new ATOM 0 HA ASP A 24 3.631 3.847 -7.152 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.863 5.773 -6.596 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.295 4.179 -7.183 1.00 0.00 H new ATOM 408 N PHE A 25 5.097 3.683 -4.225 1.00 0.00 N ATOM 409 CA PHE A 25 5.534 2.759 -3.192 1.00 0.00 C ATOM 410 C PHE A 25 4.329 2.009 -2.650 1.00 0.00 C ATOM 411 O PHE A 25 4.370 0.796 -2.451 1.00 0.00 O ATOM 412 CB PHE A 25 6.245 3.509 -2.063 1.00 0.00 C ATOM 413 CG PHE A 25 7.220 2.658 -1.301 1.00 0.00 C ATOM 414 CD1 PHE A 25 8.128 1.853 -1.971 1.00 0.00 C ATOM 415 CD2 PHE A 25 7.229 2.662 0.084 1.00 0.00 C ATOM 416 CE1 PHE A 25 9.026 1.069 -1.273 1.00 0.00 C ATOM 417 CE2 PHE A 25 8.125 1.881 0.788 1.00 0.00 C ATOM 418 CZ PHE A 25 9.025 1.083 0.108 1.00 0.00 C ATOM 0 H PHE A 25 5.084 4.662 -3.940 1.00 0.00 H new ATOM 0 HA PHE A 25 6.240 2.049 -3.623 1.00 0.00 H new ATOM 0 HB2 PHE A 25 6.773 4.366 -2.482 1.00 0.00 H new ATOM 0 HB3 PHE A 25 5.499 3.901 -1.372 1.00 0.00 H new ATOM 0 HD1 PHE A 25 8.133 1.839 -3.051 1.00 0.00 H new ATOM 0 HD2 PHE A 25 6.527 3.283 0.620 1.00 0.00 H new ATOM 0 HE1 PHE A 25 9.728 0.446 -1.807 1.00 0.00 H new ATOM 0 HE2 PHE A 25 8.122 1.894 1.868 1.00 0.00 H new ATOM 0 HZ PHE A 25 9.727 0.471 0.656 1.00 0.00 H new ATOM 428 N ILE A 26 3.245 2.746 -2.441 1.00 0.00 N ATOM 429 CA ILE A 26 2.008 2.165 -1.949 1.00 0.00 C ATOM 430 C ILE A 26 1.482 1.136 -2.946 1.00 0.00 C ATOM 431 O ILE A 26 1.120 0.023 -2.569 1.00 0.00 O ATOM 432 CB ILE A 26 0.944 3.262 -1.704 1.00 0.00 C ATOM 433 CG1 ILE A 26 1.428 4.225 -0.614 1.00 0.00 C ATOM 434 CG2 ILE A 26 -0.405 2.654 -1.321 1.00 0.00 C ATOM 435 CD1 ILE A 26 0.431 5.310 -0.267 1.00 0.00 C ATOM 0 H ILE A 26 3.201 3.752 -2.606 1.00 0.00 H new ATOM 0 HA ILE A 26 2.213 1.670 -1.000 1.00 0.00 H new ATOM 0 HB ILE A 26 0.805 3.815 -2.633 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.657 3.654 0.286 1.00 0.00 H new ATOM 0 HG13 ILE A 26 2.358 4.691 -0.941 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.130 3.451 -1.156 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -0.754 2.007 -2.126 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -0.294 2.069 -0.408 1.00 0.00 H new ATOM 0 HD11 ILE A 26 0.846 5.950 0.511 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.220 5.907 -1.154 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.492 4.855 0.092 1.00 0.00 H new ATOM 447 N GLU A 27 1.450 1.514 -4.218 1.00 0.00 N ATOM 448 CA GLU A 27 0.976 0.617 -5.259 1.00 0.00 C ATOM 449 C GLU A 27 1.966 -0.521 -5.469 1.00 0.00 C ATOM 450 O GLU A 27 1.581 -1.644 -5.798 1.00 0.00 O ATOM 451 CB GLU A 27 0.757 1.380 -6.568 1.00 0.00 C ATOM 452 CG GLU A 27 -0.509 0.974 -7.303 1.00 0.00 C ATOM 453 CD GLU A 27 -0.317 0.906 -8.805 1.00 0.00 C ATOM 454 OE1 GLU A 27 0.566 0.148 -9.257 1.00 0.00 O ATOM 455 OE2 GLU A 27 -1.052 1.610 -9.529 1.00 0.00 O ATOM 0 H GLU A 27 1.746 2.432 -4.550 1.00 0.00 H new ATOM 0 HA GLU A 27 0.022 0.195 -4.942 1.00 0.00 H new ATOM 0 HB2 GLU A 27 0.716 2.448 -6.354 1.00 0.00 H new ATOM 0 HB3 GLU A 27 1.614 1.218 -7.221 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.840 0.001 -6.939 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -1.302 1.686 -7.074 1.00 0.00 H new ATOM 462 N LEU A 28 3.244 -0.224 -5.267 1.00 0.00 N ATOM 463 CA LEU A 28 4.296 -1.217 -5.421 1.00 0.00 C ATOM 464 C LEU A 28 4.178 -2.277 -4.328 1.00 0.00 C ATOM 465 O LEU A 28 4.222 -3.476 -4.604 1.00 0.00 O ATOM 466 CB LEU A 28 5.668 -0.520 -5.388 1.00 0.00 C ATOM 467 CG LEU A 28 6.876 -1.400 -5.046 1.00 0.00 C ATOM 468 CD1 LEU A 28 8.143 -0.826 -5.664 1.00 0.00 C ATOM 469 CD2 LEU A 28 7.031 -1.520 -3.538 1.00 0.00 C ATOM 0 H LEU A 28 3.576 0.701 -4.995 1.00 0.00 H new ATOM 0 HA LEU A 28 4.192 -1.720 -6.382 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.843 -0.065 -6.363 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.621 0.291 -4.662 1.00 0.00 H new ATOM 0 HG LEU A 28 6.709 -2.395 -5.459 1.00 0.00 H new ATOM 0 HD11 LEU A 28 8.991 -1.462 -5.412 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.032 -0.782 -6.747 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.315 0.178 -5.276 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.892 -2.148 -3.310 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.179 -0.530 -3.108 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.133 -1.969 -3.114 1.00 0.00 H new ATOM 481 N ILE A 29 4.010 -1.827 -3.091 1.00 0.00 N ATOM 482 CA ILE A 29 3.867 -2.740 -1.970 1.00 0.00 C ATOM 483 C ILE A 29 2.537 -3.477 -2.064 1.00 0.00 C ATOM 484 O ILE A 29 2.426 -4.636 -1.667 1.00 0.00 O ATOM 485 CB ILE A 29 3.956 -2.002 -0.618 1.00 0.00 C ATOM 486 CG1 ILE A 29 5.242 -1.179 -0.544 1.00 0.00 C ATOM 487 CG2 ILE A 29 3.898 -2.991 0.535 1.00 0.00 C ATOM 488 CD1 ILE A 29 5.112 0.065 0.309 1.00 0.00 C ATOM 0 H ILE A 29 3.970 -0.839 -2.842 1.00 0.00 H new ATOM 0 HA ILE A 29 4.689 -3.454 -2.019 1.00 0.00 H new ATOM 0 HB ILE A 29 3.104 -1.327 -0.539 1.00 0.00 H new ATOM 0 HG12 ILE A 29 6.041 -1.803 -0.144 1.00 0.00 H new ATOM 0 HG13 ILE A 29 5.538 -0.890 -1.552 1.00 0.00 H new ATOM 0 HG21 ILE A 29 3.962 -2.452 1.480 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.959 -3.542 0.495 1.00 0.00 H new ATOM 0 HG23 ILE A 29 4.732 -3.689 0.458 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.061 0.601 0.317 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.335 0.709 -0.103 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.846 -0.218 1.327 1.00 0.00 H new ATOM 500 N GLU A 30 1.532 -2.798 -2.609 1.00 0.00 N ATOM 501 CA GLU A 30 0.212 -3.391 -2.773 1.00 0.00 C ATOM 502 C GLU A 30 0.211 -4.354 -3.954 1.00 0.00 C ATOM 503 O GLU A 30 -0.497 -5.360 -3.950 1.00 0.00 O ATOM 504 CB GLU A 30 -0.841 -2.301 -2.984 1.00 0.00 C ATOM 505 CG GLU A 30 -2.243 -2.720 -2.574 1.00 0.00 C ATOM 506 CD GLU A 30 -3.320 -1.903 -3.260 1.00 0.00 C ATOM 507 OE1 GLU A 30 -3.040 -1.341 -4.339 1.00 0.00 O ATOM 508 OE2 GLU A 30 -4.442 -1.828 -2.719 1.00 0.00 O ATOM 0 H GLU A 30 1.608 -1.838 -2.944 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.035 -3.943 -1.866 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.555 -1.416 -2.415 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -0.850 -2.015 -4.036 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.387 -3.774 -2.810 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -2.347 -2.618 -1.494 1.00 0.00 H new ATOM 515 N ASN A 31 1.015 -4.034 -4.966 1.00 0.00 N ATOM 516 CA ASN A 31 1.116 -4.865 -6.158 1.00 0.00 C ATOM 517 C ASN A 31 1.808 -6.188 -5.845 1.00 0.00 C ATOM 518 O ASN A 31 1.538 -7.204 -6.484 1.00 0.00 O ATOM 519 CB ASN A 31 1.877 -4.118 -7.255 1.00 0.00 C ATOM 520 CG ASN A 31 0.973 -3.210 -8.069 1.00 0.00 C ATOM 521 OD1 ASN A 31 -0.018 -2.685 -7.561 1.00 0.00 O ATOM 522 ND2 ASN A 31 1.313 -3.020 -9.339 1.00 0.00 N ATOM 0 H ASN A 31 1.606 -3.203 -4.982 1.00 0.00 H new ATOM 0 HA ASN A 31 0.107 -5.084 -6.509 1.00 0.00 H new ATOM 0 HB2 ASN A 31 2.672 -3.525 -6.803 1.00 0.00 H new ATOM 0 HB3 ASN A 31 2.355 -4.839 -7.918 1.00 0.00 H new ATOM 0 HD21 ASN A 31 0.744 -2.419 -9.935 1.00 0.00 H new ATOM 0 HD22 ASN A 31 2.143 -3.475 -9.718 1.00 0.00 H new ATOM 529 N GLU A 32 2.690 -6.174 -4.850 1.00 0.00 N ATOM 530 CA GLU A 32 3.400 -7.382 -4.450 1.00 0.00 C ATOM 531 C GLU A 32 2.505 -8.227 -3.558 1.00 0.00 C ATOM 532 O GLU A 32 2.387 -9.439 -3.738 1.00 0.00 O ATOM 533 CB GLU A 32 4.697 -7.029 -3.719 1.00 0.00 C ATOM 534 CG GLU A 32 5.515 -8.242 -3.306 1.00 0.00 C ATOM 535 CD GLU A 32 6.296 -8.839 -4.461 1.00 0.00 C ATOM 536 OE1 GLU A 32 7.209 -8.160 -4.975 1.00 0.00 O ATOM 537 OE2 GLU A 32 5.995 -9.987 -4.851 1.00 0.00 O ATOM 0 H GLU A 32 2.929 -5.343 -4.309 1.00 0.00 H new ATOM 0 HA GLU A 32 3.658 -7.951 -5.343 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.305 -6.394 -4.363 1.00 0.00 H new ATOM 0 HB3 GLU A 32 4.456 -6.445 -2.831 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.207 -7.957 -2.513 1.00 0.00 H new ATOM 0 HG3 GLU A 32 4.850 -9.000 -2.891 1.00 0.00 H new ATOM 544 N ILE A 33 1.857 -7.562 -2.611 1.00 0.00 N ATOM 545 CA ILE A 33 0.944 -8.225 -1.698 1.00 0.00 C ATOM 546 C ILE A 33 -0.247 -8.784 -2.474 1.00 0.00 C ATOM 547 O ILE A 33 -0.802 -9.823 -2.116 1.00 0.00 O ATOM 548 CB ILE A 33 0.456 -7.244 -0.606 1.00 0.00 C ATOM 549 CG1 ILE A 33 1.648 -6.700 0.182 1.00 0.00 C ATOM 550 CG2 ILE A 33 -0.538 -7.906 0.343 1.00 0.00 C ATOM 551 CD1 ILE A 33 1.355 -5.398 0.895 1.00 0.00 C ATOM 0 H ILE A 33 1.950 -6.558 -2.457 1.00 0.00 H new ATOM 0 HA ILE A 33 1.471 -9.045 -1.210 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.056 -6.421 -1.105 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.960 -7.444 0.915 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.487 -6.552 -0.498 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -0.858 -7.185 1.096 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.405 -8.251 -0.221 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.063 -8.756 0.833 1.00 0.00 H new ATOM 0 HD11 ILE A 33 2.244 -5.070 1.434 1.00 0.00 H new ATOM 0 HD12 ILE A 33 1.072 -4.639 0.165 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.537 -5.545 1.600 1.00 0.00 H new ATOM 563 N LYS A 34 -0.626 -8.092 -3.549 1.00 0.00 N ATOM 564 CA LYS A 34 -1.739 -8.529 -4.379 1.00 0.00 C ATOM 565 C LYS A 34 -1.360 -9.795 -5.138 1.00 0.00 C ATOM 566 O LYS A 34 -2.114 -10.769 -5.161 1.00 0.00 O ATOM 567 CB LYS A 34 -2.137 -7.421 -5.358 1.00 0.00 C ATOM 568 CG LYS A 34 -3.316 -6.587 -4.884 1.00 0.00 C ATOM 569 CD LYS A 34 -3.718 -5.552 -5.923 1.00 0.00 C ATOM 570 CE LYS A 34 -4.503 -4.410 -5.296 1.00 0.00 C ATOM 571 NZ LYS A 34 -4.793 -3.330 -6.280 1.00 0.00 N ATOM 0 H LYS A 34 -0.178 -7.230 -3.861 1.00 0.00 H new ATOM 0 HA LYS A 34 -2.592 -8.748 -3.737 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.281 -6.766 -5.520 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -2.383 -7.869 -6.321 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -4.163 -7.239 -4.672 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -3.058 -6.086 -3.951 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -2.826 -5.158 -6.410 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -4.320 -6.027 -6.697 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -5.440 -4.793 -4.890 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -3.939 -3.997 -4.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -4.339 -2.447 -5.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -4.422 -3.601 -7.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -5.821 -3.186 -6.345 1.00 0.00 H new ATOM 585 N ARG A 35 -0.176 -9.778 -5.744 1.00 0.00 N ATOM 586 CA ARG A 35 0.316 -10.930 -6.489 1.00 0.00 C ATOM 587 C ARG A 35 0.687 -12.069 -5.542 1.00 0.00 C ATOM 588 O ARG A 35 0.692 -13.237 -5.931 1.00 0.00 O ATOM 589 CB ARG A 35 1.529 -10.537 -7.333 1.00 0.00 C ATOM 590 CG ARG A 35 1.613 -11.282 -8.660 1.00 0.00 C ATOM 591 CD ARG A 35 1.509 -10.336 -9.848 1.00 0.00 C ATOM 592 NE ARG A 35 2.579 -9.339 -9.850 1.00 0.00 N ATOM 593 CZ ARG A 35 2.543 -8.207 -10.552 1.00 0.00 C ATOM 594 NH1 ARG A 35 1.494 -7.914 -11.313 1.00 0.00 N ATOM 595 NH2 ARG A 35 3.564 -7.362 -10.492 1.00 0.00 N ATOM 0 H ARG A 35 0.459 -8.980 -5.733 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.480 -11.274 -7.149 1.00 0.00 H new ATOM 0 HB2 ARG A 35 1.494 -9.465 -7.529 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.437 -10.727 -6.761 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.555 -11.827 -8.711 1.00 0.00 H new ATOM 0 HG3 ARG A 35 0.814 -12.021 -8.713 1.00 0.00 H new ATOM 0 HD2 ARG A 35 1.547 -10.911 -10.773 1.00 0.00 H new ATOM 0 HD3 ARG A 35 0.543 -9.831 -9.826 1.00 0.00 H new ATOM 0 HE ARG A 35 3.404 -9.522 -9.279 1.00 0.00 H new ATOM 0 HH11 ARG A 35 0.705 -8.559 -11.364 1.00 0.00 H new ATOM 0 HH12 ARG A 35 1.478 -7.044 -11.846 1.00 0.00 H new ATOM 0 HH21 ARG A 35 4.373 -7.580 -9.910 1.00 0.00 H new ATOM 0 HH22 ARG A 35 3.540 -6.494 -11.028 1.00 0.00 H new ATOM 609 N ARG A 36 0.996 -11.721 -4.292 1.00 0.00 N ATOM 610 CA ARG A 36 1.366 -12.710 -3.287 1.00 0.00 C ATOM 611 C ARG A 36 0.137 -13.375 -2.654 1.00 0.00 C ATOM 612 O ARG A 36 0.275 -14.165 -1.720 1.00 0.00 O ATOM 613 CB ARG A 36 2.216 -12.048 -2.198 1.00 0.00 C ATOM 614 CG ARG A 36 3.698 -11.986 -2.534 1.00 0.00 C ATOM 615 CD ARG A 36 4.560 -12.269 -1.313 1.00 0.00 C ATOM 616 NE ARG A 36 4.551 -13.686 -0.953 1.00 0.00 N ATOM 617 CZ ARG A 36 5.485 -14.273 -0.202 1.00 0.00 C ATOM 618 NH1 ARG A 36 6.509 -13.573 0.275 1.00 0.00 N ATOM 619 NH2 ARG A 36 5.393 -15.567 0.072 1.00 0.00 N ATOM 0 H ARG A 36 0.996 -10.759 -3.954 1.00 0.00 H new ATOM 0 HA ARG A 36 1.942 -13.489 -3.787 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.848 -11.036 -2.027 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.086 -12.596 -1.265 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.925 -12.710 -3.316 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.941 -11.001 -2.931 1.00 0.00 H new ATOM 0 HD2 ARG A 36 5.584 -11.952 -1.511 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.200 -11.679 -0.470 1.00 0.00 H new ATOM 0 HE ARG A 36 3.783 -14.262 -1.297 1.00 0.00 H new ATOM 0 HH11 ARG A 36 6.587 -12.577 0.068 1.00 0.00 H new ATOM 0 HH12 ARG A 36 7.217 -14.032 0.848 1.00 0.00 H new ATOM 0 HH21 ARG A 36 4.610 -16.111 -0.291 1.00 0.00 H new ATOM 0 HH22 ARG A 36 6.105 -16.019 0.646 1.00 0.00 H new ATOM 633 N SER A 37 -1.062 -13.055 -3.150 1.00 0.00 N ATOM 634 CA SER A 37 -2.285 -13.634 -2.604 1.00 0.00 C ATOM 635 C SER A 37 -2.442 -13.253 -1.137 1.00 0.00 C ATOM 636 O SER A 37 -2.941 -14.033 -0.327 1.00 0.00 O ATOM 637 CB SER A 37 -2.268 -15.157 -2.750 1.00 0.00 C ATOM 638 OG SER A 37 -3.584 -15.685 -2.751 1.00 0.00 O ATOM 0 H SER A 37 -1.208 -12.404 -3.922 1.00 0.00 H new ATOM 0 HA SER A 37 -3.132 -13.238 -3.164 1.00 0.00 H new ATOM 0 HB2 SER A 37 -1.762 -15.431 -3.676 1.00 0.00 H new ATOM 0 HB3 SER A 37 -1.697 -15.597 -1.933 1.00 0.00 H new ATOM 0 HG SER A 37 -3.545 -16.660 -2.847 1.00 0.00 H new ATOM 644 N LEU A 38 -2.000 -12.045 -0.809 1.00 0.00 N ATOM 645 CA LEU A 38 -2.072 -11.542 0.555 1.00 0.00 C ATOM 646 C LEU A 38 -2.853 -10.228 0.602 1.00 0.00 C ATOM 647 O LEU A 38 -2.639 -9.398 1.486 1.00 0.00 O ATOM 648 CB LEU A 38 -0.656 -11.339 1.089 1.00 0.00 C ATOM 649 CG LEU A 38 -0.516 -11.452 2.603 1.00 0.00 C ATOM 650 CD1 LEU A 38 -0.675 -12.898 3.044 1.00 0.00 C ATOM 651 CD2 LEU A 38 0.826 -10.903 3.047 1.00 0.00 C ATOM 0 H LEU A 38 -1.586 -11.393 -1.475 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.595 -12.267 1.179 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.001 -12.073 0.623 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -0.305 -10.355 0.779 1.00 0.00 H new ATOM 0 HG LEU A 38 -1.304 -10.863 3.072 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -0.572 -12.961 4.127 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -1.660 -13.262 2.751 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.093 -13.509 2.570 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.914 -10.989 4.130 1.00 0.00 H new ATOM 0 HD22 LEU A 38 1.626 -11.470 2.572 1.00 0.00 H new ATOM 0 HD23 LEU A 38 0.904 -9.855 2.759 1.00 0.00 H new ATOM 663 N GLY A 39 -3.765 -10.048 -0.357 1.00 0.00 N ATOM 664 CA GLY A 39 -4.569 -8.838 -0.408 1.00 0.00 C ATOM 665 C GLY A 39 -5.598 -8.760 0.706 1.00 0.00 C ATOM 666 O GLY A 39 -6.248 -7.733 0.878 1.00 0.00 O ATOM 0 H GLY A 39 -3.959 -10.721 -1.099 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.913 -7.970 -0.350 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.079 -8.788 -1.370 1.00 0.00 H new ATOM 670 N HIS A 40 -5.746 -9.833 1.477 1.00 0.00 N ATOM 671 CA HIS A 40 -6.691 -9.834 2.583 1.00 0.00 C ATOM 672 C HIS A 40 -6.040 -9.204 3.809 1.00 0.00 C ATOM 673 O HIS A 40 -6.704 -8.548 4.613 1.00 0.00 O ATOM 674 CB HIS A 40 -7.157 -11.258 2.897 1.00 0.00 C ATOM 675 CG HIS A 40 -6.033 -12.221 3.117 1.00 0.00 C ATOM 676 ND1 HIS A 40 -5.662 -13.170 2.189 1.00 0.00 N ATOM 677 CD2 HIS A 40 -5.195 -12.381 4.171 1.00 0.00 C ATOM 678 CE1 HIS A 40 -4.646 -13.873 2.661 1.00 0.00 C ATOM 679 NE2 HIS A 40 -4.344 -13.412 3.861 1.00 0.00 N ATOM 0 H HIS A 40 -5.228 -10.704 1.357 1.00 0.00 H new ATOM 0 HA HIS A 40 -7.566 -9.249 2.301 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -7.786 -11.238 3.787 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -7.777 -11.618 2.076 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -5.197 -11.804 5.084 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -4.148 -14.685 2.152 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -3.598 -13.765 4.461 1.00 0.00 H new ATOM 688 N ILE A 41 -4.727 -9.390 3.928 1.00 0.00 N ATOM 689 CA ILE A 41 -3.963 -8.827 5.032 1.00 0.00 C ATOM 690 C ILE A 41 -4.092 -7.299 5.028 1.00 0.00 C ATOM 691 O ILE A 41 -4.090 -6.652 6.075 1.00 0.00 O ATOM 692 CB ILE A 41 -2.470 -9.261 4.939 1.00 0.00 C ATOM 693 CG1 ILE A 41 -1.821 -9.259 6.321 1.00 0.00 C ATOM 694 CG2 ILE A 41 -1.671 -8.394 3.961 1.00 0.00 C ATOM 695 CD1 ILE A 41 -2.507 -10.188 7.295 1.00 0.00 C ATOM 0 H ILE A 41 -4.170 -9.931 3.267 1.00 0.00 H new ATOM 0 HA ILE A 41 -4.364 -9.206 5.972 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.456 -10.278 4.547 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -0.775 -9.549 6.226 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -1.835 -8.246 6.722 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -0.637 -8.737 3.932 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.107 -8.473 2.965 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.700 -7.355 4.289 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -2.000 -10.143 8.259 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -3.547 -9.884 7.417 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.469 -11.208 6.913 1.00 0.00 H new