USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=5 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 66:sc= 1.26 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 26:sc= 0.58 USER MOD Single : A 19 MET CE :methyl 168:sc= -6.9! (180deg=-7.44!) USER MOD Single : A 20 ASN : amide:sc= -0.0783 K(o=-0.078,f=-2!) USER MOD Single : A 22 ASN : amide:sc= -0.773 K(o=-0.77,f=-3.2!) USER MOD Single : A 31 ASN : amide:sc= -0.622 K(o=-0.62,f=-1.6) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot -53:sc= 0.0688 USER MOD Single : A 40 HIS : no HD1:sc= -1.08 K(o=-1.1,f=-0.33) USER MOD ----------------------------------------------------------------- ATOM 108 N GLU A 7 5.606 -9.353 6.904 1.00 0.00 N ATOM 109 CA GLU A 7 5.631 -8.383 7.988 1.00 0.00 C ATOM 110 C GLU A 7 6.343 -7.112 7.544 1.00 0.00 C ATOM 111 O GLU A 7 5.964 -6.009 7.931 1.00 0.00 O ATOM 112 CB GLU A 7 6.313 -8.980 9.225 1.00 0.00 C ATOM 113 CG GLU A 7 5.357 -9.245 10.376 1.00 0.00 C ATOM 114 CD GLU A 7 6.067 -9.357 11.711 1.00 0.00 C ATOM 115 OE1 GLU A 7 6.593 -10.448 12.014 1.00 0.00 O ATOM 116 OE2 GLU A 7 6.098 -8.352 12.453 1.00 0.00 O ATOM 0 HA GLU A 7 4.604 -8.129 8.252 1.00 0.00 H new ATOM 0 HB2 GLU A 7 6.801 -9.914 8.946 1.00 0.00 H new ATOM 0 HB3 GLU A 7 7.095 -8.300 9.562 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.623 -8.441 10.426 1.00 0.00 H new ATOM 0 HG3 GLU A 7 4.808 -10.167 10.182 1.00 0.00 H new ATOM 123 N LEU A 8 7.368 -7.280 6.720 1.00 0.00 N ATOM 124 CA LEU A 8 8.131 -6.149 6.207 1.00 0.00 C ATOM 125 C LEU A 8 7.422 -5.515 5.018 1.00 0.00 C ATOM 126 O LEU A 8 7.457 -4.298 4.835 1.00 0.00 O ATOM 127 CB LEU A 8 9.534 -6.596 5.806 1.00 0.00 C ATOM 128 CG LEU A 8 10.557 -6.595 6.942 1.00 0.00 C ATOM 129 CD1 LEU A 8 10.949 -5.171 7.302 1.00 0.00 C ATOM 130 CD2 LEU A 8 10.015 -7.327 8.163 1.00 0.00 C ATOM 0 H LEU A 8 7.691 -8.190 6.392 1.00 0.00 H new ATOM 0 HA LEU A 8 8.211 -5.403 6.998 1.00 0.00 H new ATOM 0 HB2 LEU A 8 9.475 -7.602 5.390 1.00 0.00 H new ATOM 0 HB3 LEU A 8 9.895 -5.943 5.011 1.00 0.00 H new ATOM 0 HG LEU A 8 11.447 -7.123 6.600 1.00 0.00 H new ATOM 0 HD11 LEU A 8 11.678 -5.188 8.112 1.00 0.00 H new ATOM 0 HD12 LEU A 8 11.386 -4.683 6.431 1.00 0.00 H new ATOM 0 HD13 LEU A 8 10.064 -4.620 7.621 1.00 0.00 H new ATOM 0 HD21 LEU A 8 10.762 -7.312 8.957 1.00 0.00 H new ATOM 0 HD22 LEU A 8 9.107 -6.834 8.510 1.00 0.00 H new ATOM 0 HD23 LEU A 8 9.788 -8.360 7.897 1.00 0.00 H new ATOM 142 N LEU A 9 6.778 -6.351 4.214 1.00 0.00 N ATOM 143 CA LEU A 9 6.056 -5.879 3.041 1.00 0.00 C ATOM 144 C LEU A 9 4.747 -5.215 3.441 1.00 0.00 C ATOM 145 O LEU A 9 4.392 -4.157 2.921 1.00 0.00 O ATOM 146 CB LEU A 9 5.785 -7.037 2.078 1.00 0.00 C ATOM 147 CG LEU A 9 5.039 -6.656 0.798 1.00 0.00 C ATOM 148 CD1 LEU A 9 5.906 -5.767 -0.080 1.00 0.00 C ATOM 149 CD2 LEU A 9 4.612 -7.905 0.039 1.00 0.00 C ATOM 0 H LEU A 9 6.741 -7.361 4.354 1.00 0.00 H new ATOM 0 HA LEU A 9 6.678 -5.139 2.537 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.737 -7.491 1.804 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.208 -7.798 2.603 1.00 0.00 H new ATOM 0 HG LEU A 9 4.144 -6.098 1.073 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.359 -5.506 -0.986 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.163 -4.858 0.464 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.819 -6.299 -0.348 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.083 -7.616 -0.869 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.493 -8.489 -0.225 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.954 -8.505 0.667 1.00 0.00 H new ATOM 161 N ILE A 10 4.029 -5.836 4.365 1.00 0.00 N ATOM 162 CA ILE A 10 2.760 -5.289 4.816 1.00 0.00 C ATOM 163 C ILE A 10 2.977 -4.015 5.621 1.00 0.00 C ATOM 164 O ILE A 10 2.238 -3.042 5.462 1.00 0.00 O ATOM 165 CB ILE A 10 1.955 -6.329 5.623 1.00 0.00 C ATOM 166 CG1 ILE A 10 1.604 -7.498 4.709 1.00 0.00 C ATOM 167 CG2 ILE A 10 0.684 -5.722 6.211 1.00 0.00 C ATOM 168 CD1 ILE A 10 1.248 -8.756 5.454 1.00 0.00 C ATOM 0 H ILE A 10 4.301 -6.711 4.813 1.00 0.00 H new ATOM 0 HA ILE A 10 2.172 -5.035 3.934 1.00 0.00 H new ATOM 0 HB ILE A 10 2.567 -6.674 6.456 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.766 -7.213 4.073 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.449 -7.701 4.051 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.143 -6.484 6.772 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.948 -4.900 6.876 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.052 -5.349 5.405 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.010 -9.546 4.742 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.092 -9.066 6.070 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.384 -8.569 6.091 1.00 0.00 H new ATOM 180 N GLU A 11 4.005 -4.005 6.460 1.00 0.00 N ATOM 181 CA GLU A 11 4.315 -2.820 7.248 1.00 0.00 C ATOM 182 C GLU A 11 4.627 -1.650 6.323 1.00 0.00 C ATOM 183 O GLU A 11 4.403 -0.501 6.676 1.00 0.00 O ATOM 184 CB GLU A 11 5.499 -3.074 8.181 1.00 0.00 C ATOM 185 CG GLU A 11 5.098 -3.553 9.570 1.00 0.00 C ATOM 186 CD GLU A 11 4.146 -4.733 9.533 1.00 0.00 C ATOM 187 OE1 GLU A 11 3.010 -4.565 9.043 1.00 0.00 O ATOM 188 OE2 GLU A 11 4.536 -5.825 9.995 1.00 0.00 O ATOM 0 H GLU A 11 4.632 -4.795 6.611 1.00 0.00 H new ATOM 0 HA GLU A 11 3.445 -2.579 7.859 1.00 0.00 H new ATOM 0 HB2 GLU A 11 6.154 -3.817 7.726 1.00 0.00 H new ATOM 0 HB3 GLU A 11 6.077 -2.155 8.277 1.00 0.00 H new ATOM 0 HG2 GLU A 11 5.993 -3.832 10.126 1.00 0.00 H new ATOM 0 HG3 GLU A 11 4.630 -2.731 10.112 1.00 0.00 H new ATOM 195 N SER A 12 5.134 -1.957 5.130 1.00 0.00 N ATOM 196 CA SER A 12 5.461 -0.926 4.154 1.00 0.00 C ATOM 197 C SER A 12 4.184 -0.309 3.602 1.00 0.00 C ATOM 198 O SER A 12 4.068 0.911 3.482 1.00 0.00 O ATOM 199 CB SER A 12 6.296 -1.513 3.015 1.00 0.00 C ATOM 200 OG SER A 12 7.538 -2.003 3.491 1.00 0.00 O ATOM 0 H SER A 12 5.326 -2.909 4.819 1.00 0.00 H new ATOM 0 HA SER A 12 6.046 -0.151 4.649 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.744 -2.320 2.534 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.470 -0.750 2.257 1.00 0.00 H new ATOM 0 HG SER A 12 7.382 -2.764 4.089 1.00 0.00 H new ATOM 206 N TYR A 13 3.220 -1.165 3.283 1.00 0.00 N ATOM 207 CA TYR A 13 1.937 -0.717 2.759 1.00 0.00 C ATOM 208 C TYR A 13 1.171 0.040 3.834 1.00 0.00 C ATOM 209 O TYR A 13 0.522 1.050 3.564 1.00 0.00 O ATOM 210 CB TYR A 13 1.117 -1.918 2.286 1.00 0.00 C ATOM 211 CG TYR A 13 -0.194 -1.544 1.634 1.00 0.00 C ATOM 212 CD1 TYR A 13 -0.220 -0.888 0.409 1.00 0.00 C ATOM 213 CD2 TYR A 13 -1.406 -1.845 2.243 1.00 0.00 C ATOM 214 CE1 TYR A 13 -1.416 -0.542 -0.190 1.00 0.00 C ATOM 215 CE2 TYR A 13 -2.607 -1.503 1.650 1.00 0.00 C ATOM 216 CZ TYR A 13 -2.606 -0.853 0.433 1.00 0.00 C ATOM 217 OH TYR A 13 -3.800 -0.510 -0.161 1.00 0.00 O ATOM 0 H TYR A 13 3.304 -2.177 3.379 1.00 0.00 H new ATOM 0 HA TYR A 13 2.114 -0.052 1.914 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.712 -2.496 1.579 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.916 -2.567 3.138 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.710 -0.645 -0.083 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.410 -2.355 3.195 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.419 -0.031 -1.141 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.541 -1.743 2.137 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.544 -0.802 0.407 1.00 0.00 H new ATOM 227 N PHE A 14 1.258 -0.466 5.059 1.00 0.00 N ATOM 228 CA PHE A 14 0.583 0.143 6.197 1.00 0.00 C ATOM 229 C PHE A 14 1.273 1.444 6.602 1.00 0.00 C ATOM 230 O PHE A 14 0.617 2.432 6.938 1.00 0.00 O ATOM 231 CB PHE A 14 0.564 -0.844 7.371 1.00 0.00 C ATOM 232 CG PHE A 14 -0.309 -2.069 7.165 1.00 0.00 C ATOM 233 CD1 PHE A 14 -0.901 -2.350 5.936 1.00 0.00 C ATOM 234 CD2 PHE A 14 -0.530 -2.949 8.216 1.00 0.00 C ATOM 235 CE1 PHE A 14 -1.687 -3.474 5.765 1.00 0.00 C ATOM 236 CE2 PHE A 14 -1.315 -4.076 8.048 1.00 0.00 C ATOM 237 CZ PHE A 14 -1.893 -4.338 6.821 1.00 0.00 C ATOM 0 H PHE A 14 1.794 -1.303 5.289 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.442 0.381 5.914 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.585 -1.173 7.567 1.00 0.00 H new ATOM 0 HB3 PHE A 14 0.222 -0.318 8.263 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.744 -1.680 5.104 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.083 -2.751 9.179 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -2.140 -3.676 4.805 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.476 -4.751 8.876 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.505 -5.218 6.688 1.00 0.00 H new ATOM 247 N LYS A 15 2.600 1.441 6.558 1.00 0.00 N ATOM 248 CA LYS A 15 3.380 2.621 6.911 1.00 0.00 C ATOM 249 C LYS A 15 3.115 3.736 5.910 1.00 0.00 C ATOM 250 O LYS A 15 2.765 4.855 6.285 1.00 0.00 O ATOM 251 CB LYS A 15 4.883 2.293 6.932 1.00 0.00 C ATOM 252 CG LYS A 15 5.437 1.841 8.288 1.00 0.00 C ATOM 253 CD LYS A 15 4.513 0.881 9.035 1.00 0.00 C ATOM 254 CE LYS A 15 4.041 1.468 10.357 1.00 0.00 C ATOM 255 NZ LYS A 15 5.068 1.325 11.426 1.00 0.00 N ATOM 0 H LYS A 15 3.159 0.634 6.281 1.00 0.00 H new ATOM 0 HA LYS A 15 3.079 2.947 7.907 1.00 0.00 H new ATOM 0 HB2 LYS A 15 5.077 1.509 6.200 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.435 3.175 6.609 1.00 0.00 H new ATOM 0 HG2 LYS A 15 6.402 1.358 8.134 1.00 0.00 H new ATOM 0 HG3 LYS A 15 5.615 2.719 8.909 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.650 0.648 8.412 1.00 0.00 H new ATOM 0 HD3 LYS A 15 5.036 -0.057 9.220 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.803 2.523 10.221 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.122 0.971 10.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 4.708 1.737 12.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 5.277 0.317 11.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 5.937 1.821 11.141 1.00 0.00 H new ATOM 269 N ALA A 16 3.288 3.414 4.631 1.00 0.00 N ATOM 270 CA ALA A 16 3.079 4.376 3.557 1.00 0.00 C ATOM 271 C ALA A 16 1.671 4.955 3.582 1.00 0.00 C ATOM 272 O ALA A 16 1.472 6.123 3.252 1.00 0.00 O ATOM 273 CB ALA A 16 3.361 3.728 2.210 1.00 0.00 C ATOM 0 H ALA A 16 3.574 2.488 4.314 1.00 0.00 H new ATOM 0 HA ALA A 16 3.775 5.201 3.711 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.201 4.457 1.415 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.394 3.381 2.182 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.690 2.881 2.066 1.00 0.00 H new ATOM 279 N THR A 17 0.697 4.146 3.976 1.00 0.00 N ATOM 280 CA THR A 17 -0.681 4.612 4.040 1.00 0.00 C ATOM 281 C THR A 17 -0.845 5.625 5.167 1.00 0.00 C ATOM 282 O THR A 17 -1.648 6.552 5.071 1.00 0.00 O ATOM 283 CB THR A 17 -1.643 3.438 4.235 1.00 0.00 C ATOM 284 OG1 THR A 17 -1.130 2.520 5.183 1.00 0.00 O ATOM 285 CG2 THR A 17 -1.921 2.673 2.959 1.00 0.00 C ATOM 0 H THR A 17 0.833 3.174 4.253 1.00 0.00 H new ATOM 0 HA THR A 17 -0.922 5.098 3.094 1.00 0.00 H new ATOM 0 HB THR A 17 -2.575 3.884 4.582 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.519 2.986 5.792 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.610 1.855 3.168 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.366 3.343 2.223 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.988 2.270 2.566 1.00 0.00 H new ATOM 293 N GLU A 18 -0.075 5.440 6.235 1.00 0.00 N ATOM 294 CA GLU A 18 -0.130 6.339 7.383 1.00 0.00 C ATOM 295 C GLU A 18 0.641 7.630 7.114 1.00 0.00 C ATOM 296 O GLU A 18 0.153 8.725 7.389 1.00 0.00 O ATOM 297 CB GLU A 18 0.424 5.639 8.628 1.00 0.00 C ATOM 298 CG GLU A 18 -0.656 5.154 9.581 1.00 0.00 C ATOM 299 CD GLU A 18 -0.087 4.604 10.875 1.00 0.00 C ATOM 300 OE1 GLU A 18 0.906 5.173 11.375 1.00 0.00 O ATOM 301 OE2 GLU A 18 -0.636 3.607 11.388 1.00 0.00 O ATOM 0 H GLU A 18 0.594 4.676 6.329 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.173 6.602 7.556 1.00 0.00 H new ATOM 0 HB2 GLU A 18 1.032 4.789 8.317 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.084 6.326 9.158 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.333 5.978 9.807 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.248 4.381 9.091 1.00 0.00 H new ATOM 308 N MET A 19 1.847 7.490 6.582 1.00 0.00 N ATOM 309 CA MET A 19 2.694 8.637 6.281 1.00 0.00 C ATOM 310 C MET A 19 2.348 9.280 4.935 1.00 0.00 C ATOM 311 O MET A 19 2.870 10.343 4.601 1.00 0.00 O ATOM 312 CB MET A 19 4.158 8.207 6.282 1.00 0.00 C ATOM 313 CG MET A 19 4.540 7.293 5.128 1.00 0.00 C ATOM 314 SD MET A 19 6.321 7.055 4.991 1.00 0.00 S ATOM 315 CE MET A 19 6.415 5.269 4.932 1.00 0.00 C ATOM 0 H MET A 19 2.263 6.588 6.349 1.00 0.00 H new ATOM 0 HA MET A 19 2.519 9.384 7.055 1.00 0.00 H new ATOM 0 HB2 MET A 19 4.786 9.097 6.249 1.00 0.00 H new ATOM 0 HB3 MET A 19 4.375 7.698 7.221 1.00 0.00 H new ATOM 0 HG2 MET A 19 4.057 6.325 5.261 1.00 0.00 H new ATOM 0 HG3 MET A 19 4.161 7.713 4.196 1.00 0.00 H new ATOM 0 HE1 MET A 19 7.420 4.967 4.636 1.00 0.00 H new ATOM 0 HE2 MET A 19 6.189 4.860 5.917 1.00 0.00 H new ATOM 0 HE3 MET A 19 5.694 4.890 4.208 1.00 0.00 H new ATOM 325 N ASN A 20 1.490 8.620 4.162 1.00 0.00 N ATOM 326 CA ASN A 20 1.092 9.112 2.845 1.00 0.00 C ATOM 327 C ASN A 20 2.275 9.093 1.884 1.00 0.00 C ATOM 328 O ASN A 20 2.463 10.015 1.089 1.00 0.00 O ATOM 329 CB ASN A 20 0.500 10.523 2.938 1.00 0.00 C ATOM 330 CG ASN A 20 -0.979 10.507 3.269 1.00 0.00 C ATOM 331 OD1 ASN A 20 -1.577 9.445 3.443 1.00 0.00 O ATOM 332 ND2 ASN A 20 -1.580 11.688 3.357 1.00 0.00 N ATOM 0 H ASN A 20 1.054 7.737 4.427 1.00 0.00 H new ATOM 0 HA ASN A 20 0.320 8.446 2.459 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.034 11.089 3.701 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.652 11.041 1.991 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -2.575 11.739 3.576 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -1.047 12.544 3.205 1.00 0.00 H new ATOM 339 N LEU A 21 3.066 8.025 1.961 1.00 0.00 N ATOM 340 CA LEU A 21 4.233 7.860 1.101 1.00 0.00 C ATOM 341 C LEU A 21 3.811 7.863 -0.367 1.00 0.00 C ATOM 342 O LEU A 21 2.644 7.626 -0.679 1.00 0.00 O ATOM 343 CB LEU A 21 4.943 6.544 1.447 1.00 0.00 C ATOM 344 CG LEU A 21 6.444 6.492 1.138 1.00 0.00 C ATOM 345 CD1 LEU A 21 7.133 5.466 2.030 1.00 0.00 C ATOM 346 CD2 LEU A 21 6.686 6.175 -0.336 1.00 0.00 C ATOM 0 H LEU A 21 2.917 7.257 2.615 1.00 0.00 H new ATOM 0 HA LEU A 21 4.920 8.691 1.265 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.803 6.347 2.510 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.452 5.735 0.906 1.00 0.00 H new ATOM 0 HG LEU A 21 6.871 7.473 1.345 1.00 0.00 H new ATOM 0 HD11 LEU A 21 8.198 5.440 1.799 1.00 0.00 H new ATOM 0 HD12 LEU A 21 6.995 5.742 3.075 1.00 0.00 H new ATOM 0 HD13 LEU A 21 6.700 4.481 1.854 1.00 0.00 H new ATOM 0 HD21 LEU A 21 7.758 6.144 -0.530 1.00 0.00 H new ATOM 0 HD22 LEU A 21 6.245 5.208 -0.577 1.00 0.00 H new ATOM 0 HD23 LEU A 21 6.228 6.947 -0.954 1.00 0.00 H new ATOM 358 N ASN A 22 4.763 8.140 -1.265 1.00 0.00 N ATOM 359 CA ASN A 22 4.498 8.183 -2.712 1.00 0.00 C ATOM 360 C ASN A 22 3.568 7.052 -3.167 1.00 0.00 C ATOM 361 O ASN A 22 3.755 5.893 -2.798 1.00 0.00 O ATOM 362 CB ASN A 22 5.814 8.109 -3.487 1.00 0.00 C ATOM 363 CG ASN A 22 5.672 8.596 -4.916 1.00 0.00 C ATOM 364 OD1 ASN A 22 5.715 7.808 -5.860 1.00 0.00 O ATOM 365 ND2 ASN A 22 5.503 9.903 -5.082 1.00 0.00 N ATOM 0 H ASN A 22 5.732 8.339 -1.015 1.00 0.00 H new ATOM 0 HA ASN A 22 3.995 9.127 -2.920 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.568 8.707 -2.975 1.00 0.00 H new ATOM 0 HB3 ASN A 22 6.173 7.080 -3.491 1.00 0.00 H new ATOM 0 HD21 ASN A 22 5.403 10.289 -6.021 1.00 0.00 H new ATOM 0 HD22 ASN A 22 5.473 10.521 -4.271 1.00 0.00 H new ATOM 372 N ARG A 23 2.560 7.409 -3.958 1.00 0.00 N ATOM 373 CA ARG A 23 1.586 6.443 -4.458 1.00 0.00 C ATOM 374 C ARG A 23 2.256 5.270 -5.168 1.00 0.00 C ATOM 375 O ARG A 23 1.692 4.179 -5.241 1.00 0.00 O ATOM 376 CB ARG A 23 0.602 7.130 -5.408 1.00 0.00 C ATOM 377 CG ARG A 23 -0.745 6.428 -5.503 1.00 0.00 C ATOM 378 CD ARG A 23 -0.935 5.749 -6.850 1.00 0.00 C ATOM 379 NE ARG A 23 -1.492 6.660 -7.849 1.00 0.00 N ATOM 380 CZ ARG A 23 -1.407 6.470 -9.166 1.00 0.00 C ATOM 381 NH1 ARG A 23 -0.788 5.401 -9.657 1.00 0.00 N ATOM 382 NH2 ARG A 23 -1.944 7.354 -9.997 1.00 0.00 N ATOM 0 H ARG A 23 2.396 8.367 -4.268 1.00 0.00 H new ATOM 0 HA ARG A 23 1.049 6.047 -3.596 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.445 8.156 -5.075 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.046 7.182 -6.402 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.825 5.687 -4.708 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.544 7.152 -5.345 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.023 5.367 -7.202 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.597 4.891 -6.733 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.976 7.494 -7.517 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.373 4.717 -9.025 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -0.728 5.265 -10.666 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.421 8.177 -9.628 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -1.880 7.211 -11.005 1.00 0.00 H new ATOM 396 N ASP A 24 3.454 5.494 -5.693 1.00 0.00 N ATOM 397 CA ASP A 24 4.176 4.440 -6.397 1.00 0.00 C ATOM 398 C ASP A 24 4.640 3.357 -5.428 1.00 0.00 C ATOM 399 O ASP A 24 4.648 2.173 -5.764 1.00 0.00 O ATOM 400 CB ASP A 24 5.373 5.022 -7.152 1.00 0.00 C ATOM 401 CG ASP A 24 5.559 4.388 -8.516 1.00 0.00 C ATOM 402 OD1 ASP A 24 4.968 4.895 -9.493 1.00 0.00 O ATOM 403 OD2 ASP A 24 6.296 3.384 -8.608 1.00 0.00 O ATOM 0 H ASP A 24 3.943 6.388 -5.646 1.00 0.00 H new ATOM 0 HA ASP A 24 3.494 3.987 -7.117 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.237 6.097 -7.269 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.277 4.878 -6.561 1.00 0.00 H new ATOM 408 N PHE A 25 5.009 3.768 -4.222 1.00 0.00 N ATOM 409 CA PHE A 25 5.455 2.831 -3.204 1.00 0.00 C ATOM 410 C PHE A 25 4.256 2.070 -2.659 1.00 0.00 C ATOM 411 O PHE A 25 4.285 0.848 -2.528 1.00 0.00 O ATOM 412 CB PHE A 25 6.173 3.571 -2.073 1.00 0.00 C ATOM 413 CG PHE A 25 7.160 2.722 -1.325 1.00 0.00 C ATOM 414 CD1 PHE A 25 8.157 2.037 -2.002 1.00 0.00 C ATOM 415 CD2 PHE A 25 7.094 2.611 0.055 1.00 0.00 C ATOM 416 CE1 PHE A 25 9.069 1.257 -1.316 1.00 0.00 C ATOM 417 CE2 PHE A 25 8.003 1.831 0.745 1.00 0.00 C ATOM 418 CZ PHE A 25 8.991 1.154 0.059 1.00 0.00 C ATOM 0 H PHE A 25 5.008 4.744 -3.926 1.00 0.00 H new ATOM 0 HA PHE A 25 6.157 2.127 -3.650 1.00 0.00 H new ATOM 0 HB2 PHE A 25 6.692 4.435 -2.488 1.00 0.00 H new ATOM 0 HB3 PHE A 25 5.431 3.952 -1.372 1.00 0.00 H new ATOM 0 HD1 PHE A 25 8.222 2.114 -3.077 1.00 0.00 H new ATOM 0 HD2 PHE A 25 6.324 3.140 0.597 1.00 0.00 H new ATOM 0 HE1 PHE A 25 9.842 0.729 -1.855 1.00 0.00 H new ATOM 0 HE2 PHE A 25 7.940 1.751 1.820 1.00 0.00 H new ATOM 0 HZ PHE A 25 9.702 0.545 0.597 1.00 0.00 H new ATOM 428 N ILE A 26 3.191 2.810 -2.369 1.00 0.00 N ATOM 429 CA ILE A 26 1.961 2.223 -1.861 1.00 0.00 C ATOM 430 C ILE A 26 1.411 1.201 -2.858 1.00 0.00 C ATOM 431 O ILE A 26 0.993 0.110 -2.472 1.00 0.00 O ATOM 432 CB ILE A 26 0.903 3.321 -1.584 1.00 0.00 C ATOM 433 CG1 ILE A 26 1.385 4.239 -0.459 1.00 0.00 C ATOM 434 CG2 ILE A 26 -0.455 2.715 -1.225 1.00 0.00 C ATOM 435 CD1 ILE A 26 0.410 5.346 -0.112 1.00 0.00 C ATOM 0 H ILE A 26 3.158 3.824 -2.479 1.00 0.00 H new ATOM 0 HA ILE A 26 2.185 1.716 -0.923 1.00 0.00 H new ATOM 0 HB ILE A 26 0.776 3.903 -2.497 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.571 3.639 0.432 1.00 0.00 H new ATOM 0 HG13 ILE A 26 2.337 4.684 -0.749 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.172 3.514 -1.037 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -0.808 2.098 -2.051 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -0.354 2.101 -0.330 1.00 0.00 H new ATOM 0 HD11 ILE A 26 0.822 5.954 0.693 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.242 5.971 -0.989 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.536 4.910 0.210 1.00 0.00 H new ATOM 447 N GLU A 27 1.424 1.560 -4.136 1.00 0.00 N ATOM 448 CA GLU A 27 0.934 0.667 -5.175 1.00 0.00 C ATOM 449 C GLU A 27 1.916 -0.475 -5.396 1.00 0.00 C ATOM 450 O GLU A 27 1.521 -1.608 -5.674 1.00 0.00 O ATOM 451 CB GLU A 27 0.710 1.436 -6.480 1.00 0.00 C ATOM 452 CG GLU A 27 -0.545 1.015 -7.226 1.00 0.00 C ATOM 453 CD GLU A 27 -0.662 1.674 -8.587 1.00 0.00 C ATOM 454 OE1 GLU A 27 -1.081 2.849 -8.643 1.00 0.00 O ATOM 455 OE2 GLU A 27 -0.333 1.016 -9.596 1.00 0.00 O ATOM 0 H GLU A 27 1.767 2.459 -4.475 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.020 0.250 -4.852 1.00 0.00 H new ATOM 0 HB2 GLU A 27 0.651 2.502 -6.258 1.00 0.00 H new ATOM 0 HB3 GLU A 27 1.574 1.293 -7.129 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.544 -0.068 -7.349 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -1.421 1.267 -6.628 1.00 0.00 H new ATOM 462 N LEU A 28 3.198 -0.166 -5.257 1.00 0.00 N ATOM 463 CA LEU A 28 4.248 -1.157 -5.424 1.00 0.00 C ATOM 464 C LEU A 28 4.141 -2.220 -4.334 1.00 0.00 C ATOM 465 O LEU A 28 4.176 -3.419 -4.614 1.00 0.00 O ATOM 466 CB LEU A 28 5.620 -0.457 -5.400 1.00 0.00 C ATOM 467 CG LEU A 28 6.831 -1.327 -5.038 1.00 0.00 C ATOM 468 CD1 LEU A 28 8.098 -0.753 -5.652 1.00 0.00 C ATOM 469 CD2 LEU A 28 6.975 -1.429 -3.527 1.00 0.00 C ATOM 0 H LEU A 28 3.535 0.769 -5.028 1.00 0.00 H new ATOM 0 HA LEU A 28 4.136 -1.658 -6.386 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.796 -0.020 -6.383 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.569 0.368 -4.689 1.00 0.00 H new ATOM 0 HG LEU A 28 6.673 -2.327 -5.441 1.00 0.00 H new ATOM 0 HD11 LEU A 28 8.948 -1.381 -5.386 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.995 -0.722 -6.737 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.261 0.256 -5.274 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.838 -2.049 -3.285 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.114 -0.433 -3.107 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.076 -1.878 -3.105 1.00 0.00 H new ATOM 481 N ILE A 29 3.996 -1.771 -3.093 1.00 0.00 N ATOM 482 CA ILE A 29 3.869 -2.688 -1.972 1.00 0.00 C ATOM 483 C ILE A 29 2.555 -3.456 -2.066 1.00 0.00 C ATOM 484 O ILE A 29 2.471 -4.616 -1.669 1.00 0.00 O ATOM 485 CB ILE A 29 3.933 -1.948 -0.621 1.00 0.00 C ATOM 486 CG1 ILE A 29 5.182 -1.070 -0.546 1.00 0.00 C ATOM 487 CG2 ILE A 29 3.921 -2.945 0.527 1.00 0.00 C ATOM 488 CD1 ILE A 29 4.998 0.173 0.297 1.00 0.00 C ATOM 0 H ILE A 29 3.964 -0.783 -2.841 1.00 0.00 H new ATOM 0 HA ILE A 29 4.708 -3.383 -2.022 1.00 0.00 H new ATOM 0 HB ILE A 29 3.056 -1.307 -0.538 1.00 0.00 H new ATOM 0 HG12 ILE A 29 6.005 -1.657 -0.138 1.00 0.00 H new ATOM 0 HG13 ILE A 29 5.470 -0.775 -1.555 1.00 0.00 H new ATOM 0 HG21 ILE A 29 3.967 -2.409 1.475 1.00 0.00 H new ATOM 0 HG22 ILE A 29 3.005 -3.535 0.487 1.00 0.00 H new ATOM 0 HG23 ILE A 29 4.783 -3.607 0.443 1.00 0.00 H new ATOM 0 HD11 ILE A 29 5.924 0.748 0.305 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.197 0.782 -0.122 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.740 -0.114 1.316 1.00 0.00 H new ATOM 500 N GLU A 30 1.534 -2.798 -2.606 1.00 0.00 N ATOM 501 CA GLU A 30 0.226 -3.417 -2.767 1.00 0.00 C ATOM 502 C GLU A 30 0.240 -4.384 -3.946 1.00 0.00 C ATOM 503 O GLU A 30 -0.460 -5.397 -3.941 1.00 0.00 O ATOM 504 CB GLU A 30 -0.848 -2.349 -2.980 1.00 0.00 C ATOM 505 CG GLU A 30 -2.241 -2.793 -2.563 1.00 0.00 C ATOM 506 CD GLU A 30 -3.333 -2.163 -3.407 1.00 0.00 C ATOM 507 OE1 GLU A 30 -3.050 -1.156 -4.091 1.00 0.00 O ATOM 508 OE2 GLU A 30 -4.472 -2.675 -3.382 1.00 0.00 O ATOM 0 H GLU A 30 1.589 -1.836 -2.939 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.007 -3.972 -1.858 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.577 -1.456 -2.417 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -0.865 -2.069 -4.033 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.310 -3.878 -2.638 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -2.402 -2.535 -1.516 1.00 0.00 H new ATOM 515 N ASN A 31 1.046 -4.063 -4.953 1.00 0.00 N ATOM 516 CA ASN A 31 1.162 -4.898 -6.141 1.00 0.00 C ATOM 517 C ASN A 31 1.867 -6.212 -5.820 1.00 0.00 C ATOM 518 O ASN A 31 1.613 -7.234 -6.458 1.00 0.00 O ATOM 519 CB ASN A 31 1.918 -4.148 -7.239 1.00 0.00 C ATOM 520 CG ASN A 31 1.010 -3.256 -8.062 1.00 0.00 C ATOM 521 OD1 ASN A 31 0.059 -2.670 -7.543 1.00 0.00 O ATOM 522 ND2 ASN A 31 1.297 -3.149 -9.354 1.00 0.00 N ATOM 0 H ASN A 31 1.630 -3.227 -4.969 1.00 0.00 H new ATOM 0 HA ASN A 31 0.157 -5.130 -6.494 1.00 0.00 H new ATOM 0 HB2 ASN A 31 2.704 -3.543 -6.787 1.00 0.00 H new ATOM 0 HB3 ASN A 31 2.408 -4.867 -7.895 1.00 0.00 H new ATOM 0 HD21 ASN A 31 0.720 -2.564 -9.958 1.00 0.00 H new ATOM 0 HD22 ASN A 31 2.095 -3.652 -9.743 1.00 0.00 H new ATOM 529 N GLU A 32 2.744 -6.182 -4.823 1.00 0.00 N ATOM 530 CA GLU A 32 3.470 -7.379 -4.414 1.00 0.00 C ATOM 531 C GLU A 32 2.584 -8.235 -3.526 1.00 0.00 C ATOM 532 O GLU A 32 2.495 -9.451 -3.696 1.00 0.00 O ATOM 533 CB GLU A 32 4.754 -7.001 -3.674 1.00 0.00 C ATOM 534 CG GLU A 32 5.666 -8.184 -3.393 1.00 0.00 C ATOM 535 CD GLU A 32 6.588 -8.496 -4.554 1.00 0.00 C ATOM 536 OE1 GLU A 32 7.006 -7.549 -5.253 1.00 0.00 O ATOM 537 OE2 GLU A 32 6.895 -9.689 -4.764 1.00 0.00 O ATOM 0 H GLU A 32 2.969 -5.345 -4.285 1.00 0.00 H new ATOM 0 HA GLU A 32 3.743 -7.948 -5.303 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.300 -6.264 -4.264 1.00 0.00 H new ATOM 0 HB3 GLU A 32 4.492 -6.523 -2.730 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.263 -7.975 -2.505 1.00 0.00 H new ATOM 0 HG3 GLU A 32 5.059 -9.061 -3.170 1.00 0.00 H new ATOM 544 N ILE A 33 1.912 -7.577 -2.591 1.00 0.00 N ATOM 545 CA ILE A 33 1.006 -8.251 -1.679 1.00 0.00 C ATOM 546 C ILE A 33 -0.165 -8.846 -2.456 1.00 0.00 C ATOM 547 O ILE A 33 -0.689 -9.901 -2.097 1.00 0.00 O ATOM 548 CB ILE A 33 0.488 -7.267 -0.603 1.00 0.00 C ATOM 549 CG1 ILE A 33 1.663 -6.684 0.182 1.00 0.00 C ATOM 550 CG2 ILE A 33 -0.496 -7.939 0.349 1.00 0.00 C ATOM 551 CD1 ILE A 33 1.341 -5.375 0.867 1.00 0.00 C ATOM 0 H ILE A 33 1.980 -6.570 -2.446 1.00 0.00 H new ATOM 0 HA ILE A 33 1.547 -9.055 -1.179 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.042 -6.463 -1.114 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.984 -7.408 0.931 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.503 -6.533 -0.496 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -0.837 -7.216 1.090 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.351 -8.312 -0.215 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.004 -8.771 0.853 1.00 0.00 H new ATOM 0 HD11 ILE A 33 2.220 -5.020 1.405 1.00 0.00 H new ATOM 0 HD12 ILE A 33 1.049 -4.636 0.121 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.521 -5.524 1.570 1.00 0.00 H new ATOM 563 N LYS A 34 -0.561 -8.169 -3.532 1.00 0.00 N ATOM 564 CA LYS A 34 -1.657 -8.643 -4.364 1.00 0.00 C ATOM 565 C LYS A 34 -1.241 -9.908 -5.105 1.00 0.00 C ATOM 566 O LYS A 34 -1.974 -10.896 -5.135 1.00 0.00 O ATOM 567 CB LYS A 34 -2.078 -7.556 -5.357 1.00 0.00 C ATOM 568 CG LYS A 34 -3.339 -6.816 -4.942 1.00 0.00 C ATOM 569 CD LYS A 34 -3.829 -5.878 -6.040 1.00 0.00 C ATOM 570 CE LYS A 34 -3.597 -4.420 -5.675 1.00 0.00 C ATOM 571 NZ LYS A 34 -3.350 -3.578 -6.878 1.00 0.00 N ATOM 0 H LYS A 34 -0.139 -7.294 -3.845 1.00 0.00 H new ATOM 0 HA LYS A 34 -2.509 -8.876 -3.725 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.264 -6.839 -5.466 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -2.237 -8.010 -6.335 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -4.121 -7.536 -4.702 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -3.144 -6.244 -4.035 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -3.313 -6.107 -6.972 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -4.892 -6.045 -6.215 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -4.465 -4.038 -5.137 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -2.745 -4.346 -4.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -3.197 -2.592 -6.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -2.507 -3.926 -7.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -4.173 -3.627 -7.511 1.00 0.00 H new ATOM 585 N ARG A 35 -0.046 -9.873 -5.686 1.00 0.00 N ATOM 586 CA ARG A 35 0.487 -11.019 -6.411 1.00 0.00 C ATOM 587 C ARG A 35 0.832 -12.154 -5.444 1.00 0.00 C ATOM 588 O ARG A 35 0.853 -13.324 -5.827 1.00 0.00 O ATOM 589 CB ARG A 35 1.731 -10.607 -7.208 1.00 0.00 C ATOM 590 CG ARG A 35 1.466 -10.409 -8.691 1.00 0.00 C ATOM 591 CD ARG A 35 2.760 -10.383 -9.486 1.00 0.00 C ATOM 592 NE ARG A 35 2.522 -10.435 -10.929 1.00 0.00 N ATOM 593 CZ ARG A 35 3.468 -10.687 -11.834 1.00 0.00 C ATOM 594 NH1 ARG A 35 4.722 -10.915 -11.457 1.00 0.00 N ATOM 595 NH2 ARG A 35 3.157 -10.714 -13.123 1.00 0.00 N ATOM 0 H ARG A 35 0.572 -9.062 -5.668 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.275 -11.375 -7.104 1.00 0.00 H new ATOM 0 HB2 ARG A 35 2.129 -9.681 -6.792 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.501 -11.369 -7.084 1.00 0.00 H new ATOM 0 HG2 ARG A 35 0.827 -11.212 -9.059 1.00 0.00 H new ATOM 0 HG3 ARG A 35 0.924 -9.476 -8.844 1.00 0.00 H new ATOM 0 HD2 ARG A 35 3.316 -9.477 -9.243 1.00 0.00 H new ATOM 0 HD3 ARG A 35 3.383 -11.228 -9.191 1.00 0.00 H new ATOM 0 HE ARG A 35 1.573 -10.268 -11.263 1.00 0.00 H new ATOM 0 HH11 ARG A 35 4.968 -10.898 -10.467 1.00 0.00 H new ATOM 0 HH12 ARG A 35 5.438 -11.107 -12.157 1.00 0.00 H new ATOM 0 HH21 ARG A 35 2.196 -10.542 -13.420 1.00 0.00 H new ATOM 0 HH22 ARG A 35 3.879 -10.906 -13.818 1.00 0.00 H new ATOM 609 N ARG A 36 1.104 -11.796 -4.189 1.00 0.00 N ATOM 610 CA ARG A 36 1.450 -12.772 -3.164 1.00 0.00 C ATOM 611 C ARG A 36 0.209 -13.422 -2.540 1.00 0.00 C ATOM 612 O ARG A 36 0.324 -14.177 -1.575 1.00 0.00 O ATOM 613 CB ARG A 36 2.283 -12.097 -2.072 1.00 0.00 C ATOM 614 CG ARG A 36 3.771 -12.047 -2.384 1.00 0.00 C ATOM 615 CD ARG A 36 4.567 -11.474 -1.221 1.00 0.00 C ATOM 616 NE ARG A 36 5.797 -12.223 -0.978 1.00 0.00 N ATOM 617 CZ ARG A 36 6.475 -12.196 0.172 1.00 0.00 C ATOM 618 NH1 ARG A 36 6.050 -11.456 1.190 1.00 0.00 N ATOM 619 NH2 ARG A 36 7.583 -12.913 0.301 1.00 0.00 N ATOM 0 H ARG A 36 1.090 -10.831 -3.860 1.00 0.00 H new ATOM 0 HA ARG A 36 2.028 -13.562 -3.644 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.917 -11.081 -1.924 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.135 -12.630 -1.133 1.00 0.00 H new ATOM 0 HG2 ARG A 36 4.130 -13.051 -2.612 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.937 -11.440 -3.274 1.00 0.00 H new ATOM 0 HD2 ARG A 36 4.812 -10.432 -1.428 1.00 0.00 H new ATOM 0 HD3 ARG A 36 3.952 -11.484 -0.321 1.00 0.00 H new ATOM 0 HE ARG A 36 6.161 -12.803 -1.734 1.00 0.00 H new ATOM 0 HH11 ARG A 36 5.199 -10.902 1.097 1.00 0.00 H new ATOM 0 HH12 ARG A 36 6.575 -11.442 2.064 1.00 0.00 H new ATOM 0 HH21 ARG A 36 7.915 -13.483 -0.477 1.00 0.00 H new ATOM 0 HH22 ARG A 36 8.103 -12.894 1.178 1.00 0.00 H new ATOM 633 N SER A 37 -0.977 -13.131 -3.081 1.00 0.00 N ATOM 634 CA SER A 37 -2.212 -13.700 -2.548 1.00 0.00 C ATOM 635 C SER A 37 -2.402 -13.291 -1.091 1.00 0.00 C ATOM 636 O SER A 37 -2.946 -14.048 -0.286 1.00 0.00 O ATOM 637 CB SER A 37 -2.192 -15.225 -2.667 1.00 0.00 C ATOM 638 OG SER A 37 -3.500 -15.761 -2.579 1.00 0.00 O ATOM 0 H SER A 37 -1.105 -12.510 -3.880 1.00 0.00 H new ATOM 0 HA SER A 37 -3.048 -13.314 -3.132 1.00 0.00 H new ATOM 0 HB2 SER A 37 -1.741 -15.513 -3.617 1.00 0.00 H new ATOM 0 HB3 SER A 37 -1.569 -15.646 -1.878 1.00 0.00 H new ATOM 0 HG SER A 37 -3.938 -15.424 -1.769 1.00 0.00 H new ATOM 644 N LEU A 38 -1.940 -12.090 -0.764 1.00 0.00 N ATOM 645 CA LEU A 38 -2.042 -11.566 0.591 1.00 0.00 C ATOM 646 C LEU A 38 -2.832 -10.257 0.604 1.00 0.00 C ATOM 647 O LEU A 38 -2.630 -9.407 1.471 1.00 0.00 O ATOM 648 CB LEU A 38 -0.640 -11.349 1.155 1.00 0.00 C ATOM 649 CG LEU A 38 -0.539 -11.432 2.674 1.00 0.00 C ATOM 650 CD1 LEU A 38 -0.683 -12.873 3.137 1.00 0.00 C ATOM 651 CD2 LEU A 38 0.780 -10.848 3.147 1.00 0.00 C ATOM 0 H LEU A 38 -1.488 -11.458 -1.424 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.574 -12.286 1.214 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.030 -12.091 0.720 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -0.283 -10.370 0.835 1.00 0.00 H new ATOM 0 HG LEU A 38 -1.350 -10.849 3.110 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -0.609 -12.915 4.224 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -1.653 -13.260 2.824 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.109 -13.478 2.695 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.838 -10.914 4.233 1.00 0.00 H new ATOM 0 HD22 LEU A 38 1.605 -11.407 2.705 1.00 0.00 H new ATOM 0 HD23 LEU A 38 0.845 -9.803 2.843 1.00 0.00 H new ATOM 663 N GLY A 39 -3.740 -10.108 -0.363 1.00 0.00 N ATOM 664 CA GLY A 39 -4.558 -8.909 -0.445 1.00 0.00 C ATOM 665 C GLY A 39 -5.613 -8.838 0.646 1.00 0.00 C ATOM 666 O GLY A 39 -6.296 -7.825 0.784 1.00 0.00 O ATOM 0 H GLY A 39 -3.922 -10.799 -1.091 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.915 -8.031 -0.379 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.047 -8.874 -1.419 1.00 0.00 H new ATOM 670 N HIS A 40 -5.747 -9.900 1.435 1.00 0.00 N ATOM 671 CA HIS A 40 -6.714 -9.914 2.521 1.00 0.00 C ATOM 672 C HIS A 40 -6.102 -9.270 3.759 1.00 0.00 C ATOM 673 O HIS A 40 -6.794 -8.629 4.549 1.00 0.00 O ATOM 674 CB HIS A 40 -7.153 -11.347 2.832 1.00 0.00 C ATOM 675 CG HIS A 40 -6.013 -12.268 3.135 1.00 0.00 C ATOM 676 ND1 HIS A 40 -5.564 -13.228 2.252 1.00 0.00 N ATOM 677 CD2 HIS A 40 -5.223 -12.371 4.231 1.00 0.00 C ATOM 678 CE1 HIS A 40 -4.551 -13.882 2.791 1.00 0.00 C ATOM 679 NE2 HIS A 40 -4.325 -13.381 3.991 1.00 0.00 N ATOM 0 H HIS A 40 -5.200 -10.756 1.341 1.00 0.00 H new ATOM 0 HA HIS A 40 -7.593 -9.346 2.218 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -7.835 -11.333 3.683 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -7.711 -11.740 1.982 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -5.288 -11.770 5.126 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -4.002 -14.689 2.329 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -3.600 -13.694 4.636 1.00 0.00 H new ATOM 688 N ILE A 41 -4.788 -9.434 3.908 1.00 0.00 N ATOM 689 CA ILE A 41 -4.061 -8.861 5.030 1.00 0.00 C ATOM 690 C ILE A 41 -4.199 -7.335 5.021 1.00 0.00 C ATOM 691 O ILE A 41 -4.246 -6.689 6.067 1.00 0.00 O ATOM 692 CB ILE A 41 -2.563 -9.287 4.982 1.00 0.00 C ATOM 693 CG1 ILE A 41 -1.957 -9.278 6.386 1.00 0.00 C ATOM 694 CG2 ILE A 41 -1.740 -8.414 4.028 1.00 0.00 C ATOM 695 CD1 ILE A 41 -2.670 -10.210 7.339 1.00 0.00 C ATOM 0 H ILE A 41 -4.206 -9.963 3.259 1.00 0.00 H new ATOM 0 HA ILE A 41 -4.488 -9.239 5.959 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.529 -10.304 4.591 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -0.907 -9.562 6.325 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -1.990 -8.264 6.784 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -0.703 -8.751 4.030 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.146 -8.494 3.020 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.785 -7.375 4.355 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -2.196 -10.161 8.319 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -3.715 -9.912 7.426 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.614 -11.230 6.960 1.00 0.00 H new