USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 324 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 THR OG1 : rot 43:sc= 0.28 USER MOD Set 1.2: A 25 THR OG1 : rot -72:sc= 1.38 USER MOD Set 1.3: A 27 CYS SG : rot -90:sc= 1.11 USER MOD Single : A 12 SER OG : rot 180:sc= -2.67! USER MOD Single : A 15 GLN : amide:sc= -0.691 K(o=-0.69,f=-0.17) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -104:sc= 0.698 USER MOD Single : A 26 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0134) USER MOD Single : A 30 LYS NZ :NH3+ -168:sc= 1.25 (180deg=1.01) USER MOD Single : A 32 SER OG : rot 75:sc= 0.575 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= -1.12 X(o=-1.1,f=-1.1) USER MOD Single : A 39 ASN : amide:sc= -0.123 X(o=-0.12,f=-0.35) USER MOD Single : A 40 HIS : no HE2:sc= -0.712 X(o=-0.71,f=-0.75) USER MOD Single : A 42 ASN : amide:sc= 0.237 K(o=0.24,f=-8!) USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0.011) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= 1.18 K(o=1.2,f=-0.0035) USER MOD Single : A 50 TYR OH : rot 165:sc= -0.109 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 109 N SER A 12 13.419 -1.879 -4.236 1.00 0.00 N ATOM 110 CA SER A 12 13.922 -2.226 -2.924 1.00 0.00 C ATOM 111 C SER A 12 12.872 -3.027 -2.144 1.00 0.00 C ATOM 112 O SER A 12 11.787 -3.306 -2.648 1.00 0.00 O ATOM 113 CB SER A 12 14.212 -0.897 -2.233 1.00 0.00 C ATOM 114 OG SER A 12 15.406 -0.851 -1.481 1.00 0.00 O ATOM 0 HA SER A 12 14.814 -2.850 -2.982 1.00 0.00 H new ATOM 0 HB2 SER A 12 14.250 -0.114 -2.991 1.00 0.00 H new ATOM 0 HB3 SER A 12 13.378 -0.661 -1.572 1.00 0.00 H new ATOM 0 HG SER A 12 15.506 0.037 -1.079 1.00 0.00 H new ATOM 120 N PRO A 13 13.197 -3.396 -0.903 1.00 0.00 N ATOM 121 CA PRO A 13 12.398 -4.256 -0.045 1.00 0.00 C ATOM 122 C PRO A 13 11.092 -3.598 0.365 1.00 0.00 C ATOM 123 O PRO A 13 10.093 -4.268 0.619 1.00 0.00 O ATOM 124 CB PRO A 13 13.254 -4.453 1.208 1.00 0.00 C ATOM 125 CG PRO A 13 14.662 -4.022 0.801 1.00 0.00 C ATOM 126 CD PRO A 13 14.409 -2.979 -0.256 1.00 0.00 C ATOM 0 HA PRO A 13 12.141 -5.182 -0.560 1.00 0.00 H new ATOM 0 HB2 PRO A 13 12.882 -3.852 2.038 1.00 0.00 H new ATOM 0 HB3 PRO A 13 13.239 -5.492 1.536 1.00 0.00 H new ATOM 0 HG2 PRO A 13 15.218 -3.614 1.645 1.00 0.00 H new ATOM 0 HG3 PRO A 13 15.242 -4.858 0.411 1.00 0.00 H new ATOM 0 HD2 PRO A 13 14.301 -1.988 0.185 1.00 0.00 H new ATOM 0 HD3 PRO A 13 15.236 -2.925 -0.964 1.00 0.00 H new ATOM 134 N GLU A 14 11.122 -2.271 0.424 1.00 0.00 N ATOM 135 CA GLU A 14 9.943 -1.482 0.740 1.00 0.00 C ATOM 136 C GLU A 14 9.278 -1.025 -0.541 1.00 0.00 C ATOM 137 O GLU A 14 8.059 -0.933 -0.602 1.00 0.00 O ATOM 138 CB GLU A 14 10.352 -0.253 1.543 1.00 0.00 C ATOM 139 CG GLU A 14 11.196 -0.665 2.740 1.00 0.00 C ATOM 140 CD GLU A 14 11.498 0.508 3.672 1.00 0.00 C ATOM 141 OE1 GLU A 14 11.423 1.665 3.205 1.00 0.00 O ATOM 142 OE2 GLU A 14 11.806 0.243 4.857 1.00 0.00 O ATOM 0 H GLU A 14 11.961 -1.717 0.255 1.00 0.00 H new ATOM 0 HA GLU A 14 9.251 -2.093 1.320 1.00 0.00 H new ATOM 0 HB2 GLU A 14 10.915 0.433 0.910 1.00 0.00 H new ATOM 0 HB3 GLU A 14 9.464 0.281 1.881 1.00 0.00 H new ATOM 0 HG2 GLU A 14 10.675 -1.444 3.297 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.133 -1.097 2.389 1.00 0.00 H new ATOM 149 N GLN A 15 10.088 -0.740 -1.558 1.00 0.00 N ATOM 150 CA GLN A 15 9.610 -0.217 -2.824 1.00 0.00 C ATOM 151 C GLN A 15 8.888 -1.288 -3.625 1.00 0.00 C ATOM 152 O GLN A 15 8.209 -0.969 -4.598 1.00 0.00 O ATOM 153 CB GLN A 15 10.803 0.295 -3.631 1.00 0.00 C ATOM 154 CG GLN A 15 11.565 1.441 -2.959 1.00 0.00 C ATOM 155 CD GLN A 15 10.665 2.624 -2.626 1.00 0.00 C ATOM 156 OE1 GLN A 15 10.595 3.599 -3.364 1.00 0.00 O ATOM 157 NE2 GLN A 15 9.968 2.530 -1.498 1.00 0.00 N ATOM 0 H GLN A 15 11.099 -0.868 -1.521 1.00 0.00 H new ATOM 0 HA GLN A 15 8.907 0.591 -2.622 1.00 0.00 H new ATOM 0 HB2 GLN A 15 11.491 -0.532 -3.806 1.00 0.00 H new ATOM 0 HB3 GLN A 15 10.451 0.629 -4.607 1.00 0.00 H new ATOM 0 HG2 GLN A 15 12.032 1.075 -2.045 1.00 0.00 H new ATOM 0 HG3 GLN A 15 12.368 1.774 -3.616 1.00 0.00 H new ATOM 0 HE21 GLN A 15 10.056 1.700 -0.912 1.00 0.00 H new ATOM 0 HE22 GLN A 15 9.345 3.288 -1.219 1.00 0.00 H new ATOM 166 N GLU A 16 9.018 -2.559 -3.234 1.00 0.00 N ATOM 167 CA GLU A 16 8.362 -3.633 -3.969 1.00 0.00 C ATOM 168 C GLU A 16 6.915 -3.729 -3.520 1.00 0.00 C ATOM 169 O GLU A 16 6.096 -4.365 -4.183 1.00 0.00 O ATOM 170 CB GLU A 16 9.112 -4.955 -3.786 1.00 0.00 C ATOM 171 CG GLU A 16 9.084 -5.402 -2.326 1.00 0.00 C ATOM 172 CD GLU A 16 9.668 -6.804 -2.172 1.00 0.00 C ATOM 173 OE1 GLU A 16 10.914 -6.917 -2.161 1.00 0.00 O ATOM 174 OE2 GLU A 16 8.861 -7.755 -2.065 1.00 0.00 O ATOM 0 H GLU A 16 9.563 -2.862 -2.426 1.00 0.00 H new ATOM 0 HA GLU A 16 8.377 -3.413 -5.036 1.00 0.00 H new ATOM 0 HB2 GLU A 16 8.661 -5.723 -4.414 1.00 0.00 H new ATOM 0 HB3 GLU A 16 10.145 -4.840 -4.115 1.00 0.00 H new ATOM 0 HG2 GLU A 16 9.651 -4.699 -1.716 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.058 -5.389 -1.958 1.00 0.00 H new ATOM 181 N ALA A 17 6.604 -3.090 -2.391 1.00 0.00 N ATOM 182 CA ALA A 17 5.236 -2.917 -1.961 1.00 0.00 C ATOM 183 C ALA A 17 4.810 -1.471 -2.169 1.00 0.00 C ATOM 184 O ALA A 17 3.754 -1.226 -2.738 1.00 0.00 O ATOM 185 CB ALA A 17 5.084 -3.361 -0.509 1.00 0.00 C ATOM 0 H ALA A 17 7.296 -2.684 -1.760 1.00 0.00 H new ATOM 0 HA ALA A 17 4.577 -3.544 -2.562 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.049 -3.227 -0.194 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.357 -4.412 -0.420 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.737 -2.761 0.125 1.00 0.00 H new ATOM 191 N ILE A 18 5.623 -0.515 -1.716 1.00 0.00 N ATOM 192 CA ILE A 18 5.275 0.895 -1.781 1.00 0.00 C ATOM 193 C ILE A 18 5.058 1.361 -3.202 1.00 0.00 C ATOM 194 O ILE A 18 4.029 1.968 -3.471 1.00 0.00 O ATOM 195 CB ILE A 18 6.357 1.740 -1.102 1.00 0.00 C ATOM 196 CG1 ILE A 18 6.053 1.704 0.390 1.00 0.00 C ATOM 197 CG2 ILE A 18 6.342 3.195 -1.580 1.00 0.00 C ATOM 198 CD1 ILE A 18 7.225 2.241 1.204 1.00 0.00 C ATOM 0 H ILE A 18 6.534 -0.700 -1.297 1.00 0.00 H new ATOM 0 HA ILE A 18 4.332 1.024 -1.249 1.00 0.00 H new ATOM 0 HB ILE A 18 7.341 1.337 -1.343 1.00 0.00 H new ATOM 0 HG12 ILE A 18 5.162 2.296 0.597 1.00 0.00 H new ATOM 0 HG13 ILE A 18 5.834 0.681 0.695 1.00 0.00 H new ATOM 0 HG21 ILE A 18 7.127 3.754 -1.070 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.515 3.226 -2.656 1.00 0.00 H new ATOM 0 HG23 ILE A 18 5.374 3.642 -1.355 1.00 0.00 H new ATOM 0 HD11 ILE A 18 6.979 2.203 2.265 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.109 1.632 1.015 1.00 0.00 H new ATOM 0 HD13 ILE A 18 7.426 3.273 0.915 1.00 0.00 H new ATOM 210 N GLU A 19 5.983 1.101 -4.121 1.00 0.00 N ATOM 211 CA GLU A 19 5.813 1.650 -5.457 1.00 0.00 C ATOM 212 C GLU A 19 4.696 0.935 -6.206 1.00 0.00 C ATOM 213 O GLU A 19 4.149 1.482 -7.163 1.00 0.00 O ATOM 214 CB GLU A 19 7.134 1.618 -6.209 1.00 0.00 C ATOM 215 CG GLU A 19 8.160 2.403 -5.403 1.00 0.00 C ATOM 216 CD GLU A 19 9.292 2.923 -6.287 1.00 0.00 C ATOM 217 OE1 GLU A 19 10.195 2.119 -6.609 1.00 0.00 O ATOM 218 OE2 GLU A 19 9.250 4.123 -6.640 1.00 0.00 O ATOM 0 H GLU A 19 6.822 0.539 -3.975 1.00 0.00 H new ATOM 0 HA GLU A 19 5.510 2.694 -5.376 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.467 0.590 -6.349 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.017 2.053 -7.202 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.670 3.241 -4.908 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.572 1.767 -4.620 1.00 0.00 H new ATOM 225 N SER A 20 4.359 -0.281 -5.770 1.00 0.00 N ATOM 226 CA SER A 20 3.323 -1.076 -6.413 1.00 0.00 C ATOM 227 C SER A 20 1.971 -0.652 -5.860 1.00 0.00 C ATOM 228 O SER A 20 0.936 -0.747 -6.521 1.00 0.00 O ATOM 229 CB SER A 20 3.572 -2.552 -6.104 1.00 0.00 C ATOM 230 OG SER A 20 2.827 -3.360 -6.988 1.00 0.00 O ATOM 0 H SER A 20 4.795 -0.735 -4.968 1.00 0.00 H new ATOM 0 HA SER A 20 3.338 -0.925 -7.492 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.634 -2.778 -6.198 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.290 -2.769 -5.074 1.00 0.00 H new ATOM 0 HG SER A 20 2.992 -4.305 -6.786 1.00 0.00 H new ATOM 236 N PHE A 21 2.001 -0.177 -4.619 1.00 0.00 N ATOM 237 CA PHE A 21 0.832 0.217 -3.880 1.00 0.00 C ATOM 238 C PHE A 21 0.489 1.652 -4.220 1.00 0.00 C ATOM 239 O PHE A 21 -0.600 1.947 -4.694 1.00 0.00 O ATOM 240 CB PHE A 21 1.191 0.088 -2.411 1.00 0.00 C ATOM 241 CG PHE A 21 0.060 0.324 -1.454 1.00 0.00 C ATOM 242 CD1 PHE A 21 -0.320 1.627 -1.116 1.00 0.00 C ATOM 243 CD2 PHE A 21 -0.598 -0.775 -0.906 1.00 0.00 C ATOM 244 CE1 PHE A 21 -1.363 1.827 -0.203 1.00 0.00 C ATOM 245 CE2 PHE A 21 -1.639 -0.576 0.010 1.00 0.00 C ATOM 246 CZ PHE A 21 -2.018 0.725 0.361 1.00 0.00 C ATOM 0 H PHE A 21 2.868 -0.057 -4.096 1.00 0.00 H new ATOM 0 HA PHE A 21 -0.033 -0.402 -4.121 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.590 -0.911 -2.237 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.990 0.794 -2.185 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.187 2.473 -1.556 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -0.307 -1.776 -1.186 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.662 2.829 0.066 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.148 -1.424 0.444 1.00 0.00 H new ATOM 0 HZ PHE A 21 -2.818 0.880 1.069 1.00 0.00 H new ATOM 256 N THR A 22 1.451 2.536 -3.971 1.00 0.00 N ATOM 257 CA THR A 22 1.329 3.957 -4.217 1.00 0.00 C ATOM 258 C THR A 22 0.990 4.261 -5.677 1.00 0.00 C ATOM 259 O THR A 22 0.393 5.297 -5.955 1.00 0.00 O ATOM 260 CB THR A 22 2.649 4.579 -3.779 1.00 0.00 C ATOM 261 OG1 THR A 22 2.464 5.929 -3.425 1.00 0.00 O ATOM 262 CG2 THR A 22 3.701 4.480 -4.880 1.00 0.00 C ATOM 0 H THR A 22 2.356 2.271 -3.583 1.00 0.00 H new ATOM 0 HA THR A 22 0.500 4.383 -3.652 1.00 0.00 H new ATOM 0 HB THR A 22 3.002 4.022 -2.911 1.00 0.00 H new ATOM 0 HG1 THR A 22 1.646 6.019 -2.893 1.00 0.00 H new ATOM 0 HG21 THR A 22 4.631 4.933 -4.536 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.876 3.432 -5.123 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.349 5.005 -5.768 1.00 0.00 H new ATOM 270 N SER A 23 1.352 3.381 -6.625 1.00 0.00 N ATOM 271 CA SER A 23 0.933 3.526 -8.003 1.00 0.00 C ATOM 272 C SER A 23 -0.499 3.051 -8.207 1.00 0.00 C ATOM 273 O SER A 23 -1.261 3.658 -8.954 1.00 0.00 O ATOM 274 CB SER A 23 1.863 2.663 -8.837 1.00 0.00 C ATOM 275 OG SER A 23 1.717 1.299 -8.509 1.00 0.00 O ATOM 0 H SER A 23 1.936 2.564 -6.448 1.00 0.00 H new ATOM 0 HA SER A 23 0.974 4.577 -8.291 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.650 2.811 -9.896 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.896 2.972 -8.673 1.00 0.00 H new ATOM 0 HG SER A 23 2.479 1.010 -7.965 1.00 0.00 H new ATOM 281 N LEU A 24 -0.855 1.959 -7.531 1.00 0.00 N ATOM 282 CA LEU A 24 -2.182 1.369 -7.619 1.00 0.00 C ATOM 283 C LEU A 24 -3.216 2.150 -6.799 1.00 0.00 C ATOM 284 O LEU A 24 -4.418 1.925 -6.953 1.00 0.00 O ATOM 285 CB LEU A 24 -2.050 -0.084 -7.160 1.00 0.00 C ATOM 286 CG LEU A 24 -3.341 -0.901 -7.236 1.00 0.00 C ATOM 287 CD1 LEU A 24 -3.922 -0.905 -8.646 1.00 0.00 C ATOM 288 CD2 LEU A 24 -3.010 -2.332 -6.822 1.00 0.00 C ATOM 0 H LEU A 24 -0.224 1.459 -6.904 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.553 1.409 -8.643 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.290 -0.575 -7.768 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.690 -0.094 -6.131 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.085 -0.456 -6.575 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.838 -1.495 -8.660 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.144 0.118 -8.951 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.199 -1.340 -9.336 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.913 -2.941 -6.866 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.261 -2.743 -7.499 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.619 -2.335 -5.804 1.00 0.00 H new ATOM 300 N THR A 25 -2.765 3.061 -5.934 1.00 0.00 N ATOM 301 CA THR A 25 -3.641 3.870 -5.096 1.00 0.00 C ATOM 302 C THR A 25 -3.409 5.352 -5.308 1.00 0.00 C ATOM 303 O THR A 25 -4.084 6.172 -4.686 1.00 0.00 O ATOM 304 CB THR A 25 -3.450 3.524 -3.619 1.00 0.00 C ATOM 305 OG1 THR A 25 -2.178 3.965 -3.204 1.00 0.00 O ATOM 306 CG2 THR A 25 -3.553 2.029 -3.360 1.00 0.00 C ATOM 0 H THR A 25 -1.773 3.257 -5.797 1.00 0.00 H new ATOM 0 HA THR A 25 -4.666 3.641 -5.389 1.00 0.00 H new ATOM 0 HB THR A 25 -4.243 4.020 -3.059 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.488 3.388 -3.594 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.410 1.833 -2.297 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.537 1.674 -3.666 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.785 1.507 -3.931 1.00 0.00 H new ATOM 314 N LYS A 26 -2.463 5.698 -6.189 1.00 0.00 N ATOM 315 CA LYS A 26 -2.293 7.067 -6.644 1.00 0.00 C ATOM 316 C LYS A 26 -1.911 8.017 -5.507 1.00 0.00 C ATOM 317 O LYS A 26 -1.931 9.234 -5.693 1.00 0.00 O ATOM 318 CB LYS A 26 -3.579 7.494 -7.371 1.00 0.00 C ATOM 319 CG LYS A 26 -4.178 6.351 -8.213 1.00 0.00 C ATOM 320 CD LYS A 26 -3.333 6.060 -9.452 1.00 0.00 C ATOM 321 CE LYS A 26 -3.838 4.791 -10.145 1.00 0.00 C ATOM 322 NZ LYS A 26 -5.167 4.995 -10.753 1.00 0.00 N ATOM 0 H LYS A 26 -1.803 5.037 -6.599 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.455 7.119 -7.339 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.314 7.828 -6.639 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.364 8.345 -8.017 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.253 5.450 -7.604 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.191 6.615 -8.517 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.380 6.904 -10.141 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.288 5.938 -9.169 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.128 4.489 -10.915 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.889 3.977 -9.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.447 4.138 -11.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.864 5.192 -10.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.128 5.799 -11.411 1.00 0.00 H new ATOM 336 N CYS A 27 -1.567 7.471 -4.336 1.00 0.00 N ATOM 337 CA CYS A 27 -1.199 8.258 -3.167 1.00 0.00 C ATOM 338 C CYS A 27 0.296 8.568 -3.162 1.00 0.00 C ATOM 339 O CYS A 27 1.003 8.298 -4.134 1.00 0.00 O ATOM 340 CB CYS A 27 -1.618 7.508 -1.901 1.00 0.00 C ATOM 341 SG CYS A 27 -0.543 6.076 -1.635 1.00 0.00 S ATOM 0 H CYS A 27 -1.538 6.464 -4.177 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.722 9.214 -3.199 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.566 8.175 -1.041 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.654 7.182 -1.989 1.00 0.00 H new ATOM 0 HG CYS A 27 -1.052 5.036 -2.225 1.00 0.00 H new ATOM 347 N ASP A 28 0.779 9.138 -2.056 1.00 0.00 N ATOM 348 CA ASP A 28 2.192 9.424 -1.861 1.00 0.00 C ATOM 349 C ASP A 28 2.872 8.188 -1.261 1.00 0.00 C ATOM 350 O ASP A 28 2.247 7.473 -0.478 1.00 0.00 O ATOM 351 CB ASP A 28 2.313 10.656 -0.961 1.00 0.00 C ATOM 352 CG ASP A 28 3.765 11.055 -0.724 1.00 0.00 C ATOM 353 OD1 ASP A 28 4.369 10.485 0.209 1.00 0.00 O ATOM 354 OD2 ASP A 28 4.262 11.925 -1.473 1.00 0.00 O ATOM 0 H ASP A 28 0.192 9.414 -1.268 1.00 0.00 H new ATOM 0 HA ASP A 28 2.692 9.645 -2.804 1.00 0.00 H new ATOM 0 HB2 ASP A 28 1.778 11.490 -1.416 1.00 0.00 H new ATOM 0 HB3 ASP A 28 1.833 10.453 -0.004 1.00 0.00 H new ATOM 359 N PRO A 29 4.140 7.911 -1.602 1.00 0.00 N ATOM 360 CA PRO A 29 4.858 6.734 -1.130 1.00 0.00 C ATOM 361 C PRO A 29 4.905 6.613 0.393 1.00 0.00 C ATOM 362 O PRO A 29 5.082 5.514 0.915 1.00 0.00 O ATOM 363 CB PRO A 29 6.268 6.871 -1.705 1.00 0.00 C ATOM 364 CG PRO A 29 6.061 7.717 -2.957 1.00 0.00 C ATOM 365 CD PRO A 29 4.963 8.679 -2.515 1.00 0.00 C ATOM 0 HA PRO A 29 4.348 5.828 -1.458 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.944 7.356 -1.000 1.00 0.00 H new ATOM 0 HB3 PRO A 29 6.700 5.899 -1.944 1.00 0.00 H new ATOM 0 HG2 PRO A 29 6.970 8.243 -3.249 1.00 0.00 H new ATOM 0 HG3 PRO A 29 5.754 7.113 -3.811 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.382 9.558 -2.025 1.00 0.00 H new ATOM 0 HD3 PRO A 29 4.383 9.034 -3.366 1.00 0.00 H new ATOM 373 N LYS A 30 4.748 7.729 1.117 1.00 0.00 N ATOM 374 CA LYS A 30 4.792 7.731 2.575 1.00 0.00 C ATOM 375 C LYS A 30 3.434 7.379 3.169 1.00 0.00 C ATOM 376 O LYS A 30 3.329 7.125 4.367 1.00 0.00 O ATOM 377 CB LYS A 30 5.263 9.100 3.064 1.00 0.00 C ATOM 378 CG LYS A 30 6.599 9.419 2.401 1.00 0.00 C ATOM 379 CD LYS A 30 7.273 10.640 3.024 1.00 0.00 C ATOM 380 CE LYS A 30 6.364 11.865 2.930 1.00 0.00 C ATOM 381 NZ LYS A 30 6.089 12.233 1.527 1.00 0.00 N ATOM 0 H LYS A 30 4.588 8.649 0.706 1.00 0.00 H new ATOM 0 HA LYS A 30 5.497 6.969 2.908 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.526 9.864 2.817 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.370 9.098 4.149 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.261 8.557 2.487 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.442 9.596 1.337 1.00 0.00 H new ATOM 0 HD2 LYS A 30 7.511 10.437 4.068 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.216 10.841 2.515 1.00 0.00 H new ATOM 0 HE2 LYS A 30 5.425 11.662 3.444 1.00 0.00 H new ATOM 0 HE3 LYS A 30 6.832 12.706 3.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.645 13.173 1.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 6.981 12.253 0.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 5.447 11.533 1.104 1.00 0.00 H new ATOM 395 N VAL A 31 2.397 7.360 2.333 1.00 0.00 N ATOM 396 CA VAL A 31 1.069 6.935 2.757 1.00 0.00 C ATOM 397 C VAL A 31 0.959 5.424 2.585 1.00 0.00 C ATOM 398 O VAL A 31 0.363 4.752 3.420 1.00 0.00 O ATOM 399 CB VAL A 31 -0.013 7.675 1.965 1.00 0.00 C ATOM 400 CG1 VAL A 31 -1.403 7.262 2.448 1.00 0.00 C ATOM 401 CG2 VAL A 31 0.135 9.186 2.154 1.00 0.00 C ATOM 0 H VAL A 31 2.455 7.636 1.353 1.00 0.00 H new ATOM 0 HA VAL A 31 0.918 7.182 3.808 1.00 0.00 H new ATOM 0 HB VAL A 31 0.104 7.417 0.912 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.161 7.797 1.875 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -1.533 6.189 2.308 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.508 7.506 3.505 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.640 9.701 1.586 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.034 9.432 3.211 1.00 0.00 H new ATOM 0 HG23 VAL A 31 1.116 9.503 1.800 1.00 0.00 H new ATOM 411 N SER A 32 1.538 4.886 1.507 1.00 0.00 N ATOM 412 CA SER A 32 1.578 3.441 1.324 1.00 0.00 C ATOM 413 C SER A 32 2.274 2.809 2.522 1.00 0.00 C ATOM 414 O SER A 32 1.805 1.820 3.078 1.00 0.00 O ATOM 415 CB SER A 32 2.358 3.111 0.053 1.00 0.00 C ATOM 416 OG SER A 32 2.527 1.714 -0.013 1.00 0.00 O ATOM 0 H SER A 32 1.978 5.424 0.761 1.00 0.00 H new ATOM 0 HA SER A 32 0.563 3.052 1.238 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.822 3.470 -0.825 1.00 0.00 H new ATOM 0 HB3 SER A 32 3.327 3.611 0.062 1.00 0.00 H new ATOM 0 HG SER A 32 1.680 1.294 -0.272 1.00 0.00 H new ATOM 422 N ARG A 33 3.398 3.408 2.914 1.00 0.00 N ATOM 423 CA ARG A 33 4.180 3.032 4.082 1.00 0.00 C ATOM 424 C ARG A 33 3.280 2.902 5.302 1.00 0.00 C ATOM 425 O ARG A 33 3.223 1.836 5.906 1.00 0.00 O ATOM 426 CB ARG A 33 5.242 4.121 4.257 1.00 0.00 C ATOM 427 CG ARG A 33 6.187 3.827 5.409 1.00 0.00 C ATOM 428 CD ARG A 33 7.352 4.820 5.383 1.00 0.00 C ATOM 429 NE ARG A 33 8.478 4.338 6.191 1.00 0.00 N ATOM 430 CZ ARG A 33 9.490 3.619 5.695 1.00 0.00 C ATOM 431 NH1 ARG A 33 9.543 3.311 4.402 1.00 0.00 N ATOM 432 NH2 ARG A 33 10.466 3.199 6.494 1.00 0.00 N ATOM 0 H ARG A 33 3.800 4.196 2.406 1.00 0.00 H new ATOM 0 HA ARG A 33 4.658 2.060 3.957 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.816 4.217 3.335 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.751 5.079 4.428 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.655 3.900 6.357 1.00 0.00 H new ATOM 0 HG3 ARG A 33 6.563 2.807 5.333 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.679 4.975 4.355 1.00 0.00 H new ATOM 0 HD3 ARG A 33 7.018 5.787 5.760 1.00 0.00 H new ATOM 0 HE ARG A 33 8.489 4.564 7.186 1.00 0.00 H new ATOM 0 HH11 ARG A 33 8.804 3.624 3.772 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.322 2.762 4.040 1.00 0.00 H new ATOM 0 HH21 ARG A 33 10.444 3.425 7.488 1.00 0.00 H new ATOM 0 HH22 ARG A 33 11.237 2.651 6.113 1.00 0.00 H new ATOM 446 N LYS A 34 2.572 3.967 5.671 1.00 0.00 N ATOM 447 CA LYS A 34 1.772 3.968 6.885 1.00 0.00 C ATOM 448 C LYS A 34 0.587 3.000 6.847 1.00 0.00 C ATOM 449 O LYS A 34 0.014 2.725 7.900 1.00 0.00 O ATOM 450 CB LYS A 34 1.270 5.384 7.154 1.00 0.00 C ATOM 451 CG LYS A 34 2.429 6.318 7.499 1.00 0.00 C ATOM 452 CD LYS A 34 1.928 7.733 7.807 1.00 0.00 C ATOM 453 CE LYS A 34 1.217 8.341 6.598 1.00 0.00 C ATOM 454 NZ LYS A 34 0.761 9.715 6.884 1.00 0.00 N ATOM 0 H LYS A 34 2.539 4.839 5.143 1.00 0.00 H new ATOM 0 HA LYS A 34 2.422 3.622 7.689 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.744 5.760 6.277 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.553 5.370 7.975 1.00 0.00 H new ATOM 0 HG2 LYS A 34 2.971 5.926 8.359 1.00 0.00 H new ATOM 0 HG3 LYS A 34 3.132 6.352 6.667 1.00 0.00 H new ATOM 0 HD2 LYS A 34 1.246 7.704 8.657 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.768 8.365 8.094 1.00 0.00 H new ATOM 0 HE2 LYS A 34 1.892 8.349 5.742 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.363 7.721 6.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 0.282 10.103 6.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 0.099 9.701 7.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 1.580 10.310 7.121 1.00 0.00 H new ATOM 468 N TYR A 35 0.207 2.479 5.676 1.00 0.00 N ATOM 469 CA TYR A 35 -0.856 1.481 5.591 1.00 0.00 C ATOM 470 C TYR A 35 -0.254 0.088 5.448 1.00 0.00 C ATOM 471 O TYR A 35 -0.931 -0.914 5.685 1.00 0.00 O ATOM 472 CB TYR A 35 -1.791 1.791 4.418 1.00 0.00 C ATOM 473 CG TYR A 35 -2.871 2.808 4.715 1.00 0.00 C ATOM 474 CD1 TYR A 35 -2.557 4.170 4.802 1.00 0.00 C ATOM 475 CD2 TYR A 35 -4.195 2.381 4.897 1.00 0.00 C ATOM 476 CE1 TYR A 35 -3.567 5.110 5.044 1.00 0.00 C ATOM 477 CE2 TYR A 35 -5.210 3.312 5.148 1.00 0.00 C ATOM 478 CZ TYR A 35 -4.898 4.686 5.220 1.00 0.00 C ATOM 479 OH TYR A 35 -5.875 5.609 5.454 1.00 0.00 O ATOM 0 H TYR A 35 0.620 2.733 4.779 1.00 0.00 H new ATOM 0 HA TYR A 35 -1.443 1.513 6.509 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -1.193 2.152 3.581 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -2.264 0.864 4.095 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -1.534 4.496 4.682 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -4.432 1.329 4.843 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -3.324 6.161 5.096 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -6.228 2.980 5.286 1.00 0.00 H new ATOM 0 HH TYR A 35 -6.738 5.155 5.552 1.00 0.00 H new ATOM 489 N LEU A 36 1.019 0.019 5.062 1.00 0.00 N ATOM 490 CA LEU A 36 1.739 -1.242 4.988 1.00 0.00 C ATOM 491 C LEU A 36 2.162 -1.643 6.398 1.00 0.00 C ATOM 492 O LEU A 36 2.164 -2.825 6.732 1.00 0.00 O ATOM 493 CB LEU A 36 2.941 -1.074 4.058 1.00 0.00 C ATOM 494 CG LEU A 36 2.536 -1.162 2.582 1.00 0.00 C ATOM 495 CD1 LEU A 36 3.707 -0.716 1.711 1.00 0.00 C ATOM 496 CD2 LEU A 36 2.175 -2.593 2.184 1.00 0.00 C ATOM 0 H LEU A 36 1.573 0.832 4.794 1.00 0.00 H new ATOM 0 HA LEU A 36 1.109 -2.034 4.582 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.416 -0.111 4.248 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.681 -1.843 4.278 1.00 0.00 H new ATOM 0 HG LEU A 36 1.666 -0.521 2.438 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.423 -0.777 0.660 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.972 0.313 1.956 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.564 -1.364 1.894 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.893 -2.618 1.131 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.035 -3.243 2.345 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.339 -2.940 2.792 1.00 0.00 H new ATOM 508 N GLN A 37 2.516 -0.664 7.236 1.00 0.00 N ATOM 509 CA GLN A 37 2.894 -0.911 8.621 1.00 0.00 C ATOM 510 C GLN A 37 1.718 -1.446 9.440 1.00 0.00 C ATOM 511 O GLN A 37 1.914 -1.974 10.534 1.00 0.00 O ATOM 512 CB GLN A 37 3.409 0.381 9.223 1.00 0.00 C ATOM 513 CG GLN A 37 4.693 0.740 8.484 1.00 0.00 C ATOM 514 CD GLN A 37 5.361 1.958 9.084 1.00 0.00 C ATOM 515 OE1 GLN A 37 5.115 2.336 10.226 1.00 0.00 O ATOM 516 NE2 GLN A 37 6.223 2.583 8.299 1.00 0.00 N ATOM 0 H GLN A 37 2.547 0.320 6.969 1.00 0.00 H new ATOM 0 HA GLN A 37 3.674 -1.672 8.642 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.670 1.176 9.119 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.599 0.260 10.289 1.00 0.00 H new ATOM 0 HG2 GLN A 37 5.380 -0.105 8.517 1.00 0.00 H new ATOM 0 HG3 GLN A 37 4.468 0.928 7.434 1.00 0.00 H new ATOM 0 HE21 GLN A 37 6.399 2.236 7.356 1.00 0.00 H new ATOM 0 HE22 GLN A 37 6.712 3.412 8.637 1.00 0.00 H new ATOM 525 N ARG A 38 0.496 -1.312 8.910 1.00 0.00 N ATOM 526 CA ARG A 38 -0.723 -1.770 9.564 1.00 0.00 C ATOM 527 C ARG A 38 -1.011 -3.231 9.234 1.00 0.00 C ATOM 528 O ARG A 38 -1.889 -3.835 9.846 1.00 0.00 O ATOM 529 CB ARG A 38 -1.892 -0.900 9.097 1.00 0.00 C ATOM 530 CG ARG A 38 -1.765 0.533 9.608 1.00 0.00 C ATOM 531 CD ARG A 38 -2.896 1.421 9.084 1.00 0.00 C ATOM 532 NE ARG A 38 -4.210 0.784 9.220 1.00 0.00 N ATOM 533 CZ ARG A 38 -4.891 0.638 10.357 1.00 0.00 C ATOM 534 NH1 ARG A 38 -4.430 1.129 11.505 1.00 0.00 N ATOM 535 NH2 ARG A 38 -6.050 -0.011 10.344 1.00 0.00 N ATOM 0 H ARG A 38 0.330 -0.876 8.003 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.594 -1.687 10.643 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.931 -0.896 8.008 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -2.830 -1.330 9.448 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.777 0.533 10.698 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -0.805 0.946 9.299 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -2.895 2.366 9.627 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -2.715 1.656 8.035 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.641 0.421 8.370 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -3.540 1.628 11.526 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -4.966 1.007 12.364 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.411 -0.392 9.470 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.579 -0.128 11.208 1.00 0.00 H new ATOM 549 N ASN A 39 -0.279 -3.798 8.270 1.00 0.00 N ATOM 550 CA ASN A 39 -0.562 -5.123 7.745 1.00 0.00 C ATOM 551 C ASN A 39 0.726 -5.902 7.472 1.00 0.00 C ATOM 552 O ASN A 39 0.780 -6.690 6.530 1.00 0.00 O ATOM 553 CB ASN A 39 -1.415 -4.989 6.477 1.00 0.00 C ATOM 554 CG ASN A 39 -2.741 -4.293 6.753 1.00 0.00 C ATOM 555 OD1 ASN A 39 -3.739 -4.945 7.040 1.00 0.00 O ATOM 556 ND2 ASN A 39 -2.767 -2.965 6.671 1.00 0.00 N ATOM 0 H ASN A 39 0.525 -3.345 7.836 1.00 0.00 H new ATOM 0 HA ASN A 39 -1.119 -5.691 8.491 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -0.861 -4.428 5.725 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -1.605 -5.979 6.061 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -3.635 -2.460 6.849 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -1.919 -2.452 6.430 1.00 0.00 H new ATOM 563 N HIS A 40 1.759 -5.679 8.293 1.00 0.00 N ATOM 564 CA HIS A 40 3.063 -6.332 8.169 1.00 0.00 C ATOM 565 C HIS A 40 3.619 -6.268 6.741 1.00 0.00 C ATOM 566 O HIS A 40 4.277 -7.192 6.271 1.00 0.00 O ATOM 567 CB HIS A 40 3.051 -7.733 8.793 1.00 0.00 C ATOM 568 CG HIS A 40 2.280 -8.793 8.046 1.00 0.00 C ATOM 569 ND1 HIS A 40 2.819 -9.660 7.092 1.00 0.00 N ATOM 570 CD2 HIS A 40 0.951 -9.079 8.208 1.00 0.00 C ATOM 571 CE1 HIS A 40 1.803 -10.449 6.703 1.00 0.00 C ATOM 572 NE2 HIS A 40 0.672 -10.123 7.356 1.00 0.00 N ATOM 0 H HIS A 40 1.709 -5.027 9.076 1.00 0.00 H new ATOM 0 HA HIS A 40 3.781 -5.762 8.758 1.00 0.00 H new ATOM 0 HB2 HIS A 40 4.082 -8.070 8.896 1.00 0.00 H new ATOM 0 HB3 HIS A 40 2.639 -7.656 9.799 1.00 0.00 H new ATOM 0 HD1 HIS A 40 3.783 -9.688 6.760 1.00 0.00 H new ATOM 0 HD2 HIS A 40 0.259 -8.584 8.873 1.00 0.00 H new ATOM 0 HE1 HIS A 40 1.883 -11.236 5.968 1.00 0.00 H new ATOM 580 N TRP A 41 3.341 -5.153 6.061 1.00 0.00 N ATOM 581 CA TRP A 41 3.729 -4.891 4.685 1.00 0.00 C ATOM 582 C TRP A 41 3.209 -5.950 3.713 1.00 0.00 C ATOM 583 O TRP A 41 3.904 -6.339 2.775 1.00 0.00 O ATOM 584 CB TRP A 41 5.233 -4.618 4.562 1.00 0.00 C ATOM 585 CG TRP A 41 5.725 -3.349 5.183 1.00 0.00 C ATOM 586 CD1 TRP A 41 5.587 -2.971 6.474 1.00 0.00 C ATOM 587 CD2 TRP A 41 6.446 -2.261 4.532 1.00 0.00 C ATOM 588 NE1 TRP A 41 6.208 -1.760 6.670 1.00 0.00 N ATOM 589 CE2 TRP A 41 6.735 -1.259 5.501 1.00 0.00 C ATOM 590 CE3 TRP A 41 6.866 -2.005 3.216 1.00 0.00 C ATOM 591 CZ2 TRP A 41 7.426 -0.082 5.192 1.00 0.00 C ATOM 592 CZ3 TRP A 41 7.504 -0.806 2.885 1.00 0.00 C ATOM 593 CH2 TRP A 41 7.823 0.138 3.868 1.00 0.00 C ATOM 0 H TRP A 41 2.819 -4.381 6.476 1.00 0.00 H new ATOM 0 HA TRP A 41 3.234 -3.969 4.379 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.771 -5.452 5.013 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.494 -4.606 3.504 1.00 0.00 H new ATOM 0 HD1 TRP A 41 5.068 -3.535 7.235 1.00 0.00 H new ATOM 0 HE1 TRP A 41 6.271 -1.289 7.573 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.693 -2.745 2.449 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 7.649 0.643 5.961 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 7.755 -0.605 1.854 1.00 0.00 H new ATOM 0 HH2 TRP A 41 8.372 1.031 3.606 1.00 0.00 H new ATOM 604 N ASN A 42 1.981 -6.421 3.938 1.00 0.00 N ATOM 605 CA ASN A 42 1.295 -7.308 3.021 1.00 0.00 C ATOM 606 C ASN A 42 0.496 -6.413 2.090 1.00 0.00 C ATOM 607 O ASN A 42 -0.370 -5.674 2.551 1.00 0.00 O ATOM 608 CB ASN A 42 0.347 -8.230 3.788 1.00 0.00 C ATOM 609 CG ASN A 42 -0.243 -9.281 2.864 1.00 0.00 C ATOM 610 OD1 ASN A 42 -1.102 -8.971 2.045 1.00 0.00 O ATOM 611 ND2 ASN A 42 0.212 -10.524 2.983 1.00 0.00 N ATOM 0 H ASN A 42 1.438 -6.191 4.770 1.00 0.00 H new ATOM 0 HA ASN A 42 2.000 -7.935 2.475 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.884 -8.715 4.603 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -0.454 -7.643 4.238 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -0.154 -11.261 2.380 1.00 0.00 H new ATOM 0 HD22 ASN A 42 0.927 -10.741 3.677 1.00 0.00 H new ATOM 618 N ILE A 43 0.769 -6.463 0.788 1.00 0.00 N ATOM 619 CA ILE A 43 0.170 -5.482 -0.094 1.00 0.00 C ATOM 620 C ILE A 43 -1.312 -5.767 -0.334 1.00 0.00 C ATOM 621 O ILE A 43 -2.045 -4.883 -0.766 1.00 0.00 O ATOM 622 CB ILE A 43 0.970 -5.409 -1.397 1.00 0.00 C ATOM 623 CG1 ILE A 43 0.790 -4.021 -2.015 1.00 0.00 C ATOM 624 CG2 ILE A 43 0.518 -6.507 -2.362 1.00 0.00 C ATOM 625 CD1 ILE A 43 1.538 -3.885 -3.343 1.00 0.00 C ATOM 0 H ILE A 43 1.378 -7.147 0.339 1.00 0.00 H new ATOM 0 HA ILE A 43 0.210 -4.504 0.385 1.00 0.00 H new ATOM 0 HB ILE A 43 2.028 -5.569 -1.190 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -0.271 -3.830 -2.175 1.00 0.00 H new ATOM 0 HG13 ILE A 43 1.148 -3.264 -1.317 1.00 0.00 H new ATOM 0 HG21 ILE A 43 1.096 -6.442 -3.284 1.00 0.00 H new ATOM 0 HG22 ILE A 43 0.676 -7.483 -1.903 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -0.541 -6.380 -2.588 1.00 0.00 H new ATOM 0 HD11 ILE A 43 1.383 -2.885 -3.747 1.00 0.00 H new ATOM 0 HD12 ILE A 43 2.603 -4.049 -3.179 1.00 0.00 H new ATOM 0 HD13 ILE A 43 1.161 -4.624 -4.050 1.00 0.00 H new ATOM 637 N ASN A 44 -1.776 -6.989 -0.064 1.00 0.00 N ATOM 638 CA ASN A 44 -3.158 -7.349 -0.342 1.00 0.00 C ATOM 639 C ASN A 44 -4.021 -6.918 0.833 1.00 0.00 C ATOM 640 O ASN A 44 -5.118 -6.388 0.666 1.00 0.00 O ATOM 641 CB ASN A 44 -3.252 -8.858 -0.566 1.00 0.00 C ATOM 642 CG ASN A 44 -4.704 -9.297 -0.654 1.00 0.00 C ATOM 643 OD1 ASN A 44 -5.197 -10.007 0.218 1.00 0.00 O ATOM 644 ND2 ASN A 44 -5.398 -8.877 -1.703 1.00 0.00 N ATOM 0 H ASN A 44 -1.216 -7.737 0.344 1.00 0.00 H new ATOM 0 HA ASN A 44 -3.511 -6.846 -1.242 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -2.729 -9.128 -1.483 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -2.756 -9.384 0.250 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -6.377 -9.143 -1.806 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -4.953 -8.288 -2.407 1.00 0.00 H new ATOM 651 N TYR A 45 -3.499 -7.160 2.034 1.00 0.00 N ATOM 652 CA TYR A 45 -4.146 -6.784 3.272 1.00 0.00 C ATOM 653 C TYR A 45 -4.147 -5.266 3.414 1.00 0.00 C ATOM 654 O TYR A 45 -5.121 -4.678 3.878 1.00 0.00 O ATOM 655 CB TYR A 45 -3.331 -7.388 4.412 1.00 0.00 C ATOM 656 CG TYR A 45 -3.198 -8.898 4.440 1.00 0.00 C ATOM 657 CD1 TYR A 45 -3.900 -9.714 3.538 1.00 0.00 C ATOM 658 CD2 TYR A 45 -2.346 -9.479 5.392 1.00 0.00 C ATOM 659 CE1 TYR A 45 -3.726 -11.106 3.568 1.00 0.00 C ATOM 660 CE2 TYR A 45 -2.176 -10.869 5.438 1.00 0.00 C ATOM 661 CZ TYR A 45 -2.866 -11.689 4.521 1.00 0.00 C ATOM 662 OH TYR A 45 -2.700 -13.042 4.551 1.00 0.00 O ATOM 0 H TYR A 45 -2.603 -7.629 2.167 1.00 0.00 H new ATOM 0 HA TYR A 45 -5.176 -7.141 3.288 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -2.329 -6.961 4.375 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -3.779 -7.070 5.354 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -4.574 -9.270 2.821 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -1.818 -8.850 6.094 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -4.251 -11.731 2.861 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -1.519 -11.311 6.173 1.00 0.00 H new ATOM 0 HH TYR A 45 -2.074 -13.279 5.267 1.00 0.00 H new ATOM 672 N ALA A 46 -3.040 -4.637 3.006 1.00 0.00 N ATOM 673 CA ALA A 46 -2.880 -3.200 3.112 1.00 0.00 C ATOM 674 C ALA A 46 -3.757 -2.465 2.101 1.00 0.00 C ATOM 675 O ALA A 46 -4.134 -1.320 2.341 1.00 0.00 O ATOM 676 CB ALA A 46 -1.398 -2.869 2.915 1.00 0.00 C ATOM 0 H ALA A 46 -2.238 -5.116 2.596 1.00 0.00 H new ATOM 0 HA ALA A 46 -3.203 -2.865 4.098 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -1.253 -1.791 2.991 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -0.808 -3.369 3.683 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -1.077 -3.210 1.931 1.00 0.00 H new ATOM 682 N LEU A 47 -4.087 -3.104 0.974 1.00 0.00 N ATOM 683 CA LEU A 47 -4.959 -2.483 -0.014 1.00 0.00 C ATOM 684 C LEU A 47 -6.408 -2.529 0.455 1.00 0.00 C ATOM 685 O LEU A 47 -7.171 -1.609 0.165 1.00 0.00 O ATOM 686 CB LEU A 47 -4.810 -3.184 -1.369 1.00 0.00 C ATOM 687 CG LEU A 47 -3.572 -2.712 -2.137 1.00 0.00 C ATOM 688 CD1 LEU A 47 -3.351 -3.618 -3.349 1.00 0.00 C ATOM 689 CD2 LEU A 47 -3.747 -1.277 -2.635 1.00 0.00 C ATOM 0 H LEU A 47 -3.765 -4.040 0.730 1.00 0.00 H new ATOM 0 HA LEU A 47 -4.668 -1.439 -0.131 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -4.749 -4.261 -1.213 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -5.700 -2.999 -1.971 1.00 0.00 H new ATOM 0 HG LEU A 47 -2.718 -2.754 -1.461 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -2.470 -3.284 -3.897 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -3.202 -4.644 -3.014 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -4.223 -3.572 -4.001 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -2.853 -0.968 -3.177 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -4.610 -1.225 -3.299 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -3.903 -0.613 -1.785 1.00 0.00 H new ATOM 701 N ASN A 48 -6.803 -3.580 1.179 1.00 0.00 N ATOM 702 CA ASN A 48 -8.160 -3.669 1.693 1.00 0.00 C ATOM 703 C ASN A 48 -8.347 -2.683 2.844 1.00 0.00 C ATOM 704 O ASN A 48 -9.431 -2.131 3.011 1.00 0.00 O ATOM 705 CB ASN A 48 -8.450 -5.105 2.133 1.00 0.00 C ATOM 706 CG ASN A 48 -8.840 -5.978 0.946 1.00 0.00 C ATOM 707 OD1 ASN A 48 -10.021 -6.156 0.668 1.00 0.00 O ATOM 708 ND2 ASN A 48 -7.861 -6.530 0.238 1.00 0.00 N ATOM 0 H ASN A 48 -6.204 -4.371 1.417 1.00 0.00 H new ATOM 0 HA ASN A 48 -8.869 -3.404 0.908 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -7.570 -5.523 2.621 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -9.254 -5.107 2.869 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -8.082 -7.122 -0.563 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -6.888 -6.362 0.495 1.00 0.00 H new ATOM 715 N ASP A 49 -7.302 -2.452 3.645 1.00 0.00 N ATOM 716 CA ASP A 49 -7.370 -1.505 4.750 1.00 0.00 C ATOM 717 C ASP A 49 -7.430 -0.074 4.217 1.00 0.00 C ATOM 718 O ASP A 49 -8.168 0.757 4.742 1.00 0.00 O ATOM 719 CB ASP A 49 -6.148 -1.721 5.645 1.00 0.00 C ATOM 720 CG ASP A 49 -6.179 -0.818 6.869 1.00 0.00 C ATOM 721 OD1 ASP A 49 -6.906 -1.161 7.830 1.00 0.00 O ATOM 722 OD2 ASP A 49 -5.480 0.214 6.845 1.00 0.00 O ATOM 0 H ASP A 49 -6.398 -2.913 3.544 1.00 0.00 H new ATOM 0 HA ASP A 49 -8.274 -1.668 5.336 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -6.109 -2.763 5.963 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -5.240 -1.528 5.074 1.00 0.00 H new ATOM 727 N TYR A 50 -6.664 0.232 3.174 1.00 0.00 N ATOM 728 CA TYR A 50 -6.690 1.543 2.551 1.00 0.00 C ATOM 729 C TYR A 50 -8.035 1.811 1.883 1.00 0.00 C ATOM 730 O TYR A 50 -8.552 2.926 1.951 1.00 0.00 O ATOM 731 CB TYR A 50 -5.532 1.587 1.562 1.00 0.00 C ATOM 732 CG TYR A 50 -5.345 2.908 0.857 1.00 0.00 C ATOM 733 CD1 TYR A 50 -6.129 3.200 -0.266 1.00 0.00 C ATOM 734 CD2 TYR A 50 -4.396 3.833 1.314 1.00 0.00 C ATOM 735 CE1 TYR A 50 -5.979 4.421 -0.933 1.00 0.00 C ATOM 736 CE2 TYR A 50 -4.227 5.056 0.647 1.00 0.00 C ATOM 737 CZ TYR A 50 -5.021 5.355 -0.481 1.00 0.00 C ATOM 738 OH TYR A 50 -4.867 6.543 -1.131 1.00 0.00 O ATOM 0 H TYR A 50 -6.012 -0.422 2.741 1.00 0.00 H new ATOM 0 HA TYR A 50 -6.573 2.332 3.294 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -4.612 1.342 2.092 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -5.685 0.811 0.812 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -6.852 2.480 -0.619 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -3.794 3.604 2.181 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -6.594 4.648 -1.791 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -3.492 5.766 0.996 1.00 0.00 H new ATOM 0 HH TYR A 50 -4.354 7.160 -0.568 1.00 0.00 H new ATOM 748 N TYR A 51 -8.613 0.799 1.241 1.00 0.00 N ATOM 749 CA TYR A 51 -9.943 0.913 0.661 1.00 0.00 C ATOM 750 C TYR A 51 -11.015 0.849 1.751 1.00 0.00 C ATOM 751 O TYR A 51 -12.191 1.052 1.462 1.00 0.00 O ATOM 752 CB TYR A 51 -10.157 -0.184 -0.388 1.00 0.00 C ATOM 753 CG TYR A 51 -9.212 -0.138 -1.573 1.00 0.00 C ATOM 754 CD1 TYR A 51 -8.587 1.062 -1.949 1.00 0.00 C ATOM 755 CD2 TYR A 51 -8.966 -1.310 -2.307 1.00 0.00 C ATOM 756 CE1 TYR A 51 -7.724 1.094 -3.054 1.00 0.00 C ATOM 757 CE2 TYR A 51 -8.099 -1.287 -3.410 1.00 0.00 C ATOM 758 CZ TYR A 51 -7.474 -0.084 -3.791 1.00 0.00 C ATOM 759 OH TYR A 51 -6.638 -0.062 -4.865 1.00 0.00 O ATOM 0 H TYR A 51 -8.176 -0.113 1.110 1.00 0.00 H new ATOM 0 HA TYR A 51 -10.028 1.881 0.167 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -10.057 -1.154 0.099 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -11.180 -0.117 -0.757 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -8.772 1.964 -1.385 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -9.447 -2.234 -2.021 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -7.250 2.021 -3.342 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -7.911 -2.193 -3.967 1.00 0.00 H new ATOM 0 HH TYR A 51 -6.580 -0.960 -5.253 1.00 0.00 H new ATOM 769 N ASP A 52 -10.617 0.572 2.998 1.00 0.00 N ATOM 770 CA ASP A 52 -11.539 0.585 4.129 1.00 0.00 C ATOM 771 C ASP A 52 -11.591 1.971 4.774 1.00 0.00 C ATOM 772 O ASP A 52 -12.506 2.272 5.538 1.00 0.00 O ATOM 773 CB ASP A 52 -11.103 -0.467 5.147 1.00 0.00 C ATOM 774 CG ASP A 52 -12.048 -0.539 6.341 1.00 0.00 C ATOM 775 OD1 ASP A 52 -13.206 -0.973 6.147 1.00 0.00 O ATOM 776 OD2 ASP A 52 -11.595 -0.158 7.443 1.00 0.00 O ATOM 0 H ASP A 52 -9.656 0.335 3.246 1.00 0.00 H new ATOM 0 HA ASP A 52 -12.542 0.348 3.774 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -11.058 -1.442 4.662 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -10.096 -0.237 5.496 1.00 0.00 H new