USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 438 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 31 MET CE :methyl -109:sc= -2.37 (180deg=-0.296) USER MOD Set 1.2: A 39 CYS SG : rot 71:sc= -3.02 USER MOD Set 2.1: A 28 GLN :FLIP amide:sc= -0.782 F(o=-4.8!,f=-4.1) USER MOD Set 2.2: A 47 TYR OH : rot 80:sc= -3.36! USER MOD Set 3.1: A 18 GLN : amide:sc= -1.79 K(o=-3.1,f=-5.3!) USER MOD Set 3.2: A 37 GLN : amide:sc= -1.29 K(o=-3.1,f=-4.3!) USER MOD Single : A 15 SER OG : rot -62:sc= -0.683! USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 MET CE :methyl -153:sc= -3.99! (180deg=-5.54!) USER MOD Single : A 23 GLN : amide:sc=-0.00663 X(o=-0.0066,f=0) USER MOD Single : A 26 SER OG : rot -78:sc= 0.273 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -2.08 K(o=-2.1,f=-4.2!) USER MOD Single : A 36 SER OG : rot 85:sc= -0.829 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= -0.534 K(o=-0.53,f=-2.8) USER MOD Single : A 43 ASN : amide:sc= -4.3! C(o=-4.3!,f=-7.1!) USER MOD Single : A 44 ASN :FLIP amide:sc= -3.42! C(o=-4.7!,f=-3.4!) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 50:sc= -0.156 USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 HIS : no HD1:sc= -0.0155 X(o=-0.015,f=0) USER MOD Single : A 58 LYS NZ :NH3+ -131:sc= 0.316 (180deg=0.00562) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 MET CE :methyl 161:sc= -0.0177 (180deg=-0.221) USER MOD Single : A 70 LYS NZ :NH3+ -164:sc= -1.41! (180deg=-1.57!) USER MOD ----------------------------------------------------------------- ATOM 160 N LEU A 14 15.644 0.790 1.861 1.00 0.00 N ATOM 161 CA LEU A 14 14.605 1.727 2.275 1.00 0.00 C ATOM 162 C LEU A 14 15.163 2.770 3.239 1.00 0.00 C ATOM 163 O LEU A 14 16.374 2.981 3.317 1.00 0.00 O ATOM 164 CB LEU A 14 13.446 0.976 2.939 1.00 0.00 C ATOM 165 CG LEU A 14 12.057 1.210 2.330 1.00 0.00 C ATOM 166 CD1 LEU A 14 11.004 0.511 3.159 1.00 0.00 C ATOM 167 CD2 LEU A 14 11.733 2.688 2.202 1.00 0.00 C ATOM 0 HA LEU A 14 14.239 2.238 1.385 1.00 0.00 H new ATOM 0 HB2 LEU A 14 13.662 -0.092 2.902 1.00 0.00 H new ATOM 0 HB3 LEU A 14 13.412 1.258 3.991 1.00 0.00 H new ATOM 0 HG LEU A 14 12.063 0.791 1.324 1.00 0.00 H new ATOM 0 HD11 LEU A 14 10.022 0.683 2.719 1.00 0.00 H new ATOM 0 HD12 LEU A 14 11.210 -0.559 3.181 1.00 0.00 H new ATOM 0 HD13 LEU A 14 11.020 0.905 4.175 1.00 0.00 H new ATOM 0 HD21 LEU A 14 10.741 2.807 1.766 1.00 0.00 H new ATOM 0 HD22 LEU A 14 11.754 3.152 3.188 1.00 0.00 H new ATOM 0 HD23 LEU A 14 12.471 3.168 1.559 1.00 0.00 H new ATOM 179 N SER A 15 14.261 3.423 3.960 1.00 0.00 N ATOM 180 CA SER A 15 14.615 4.460 4.923 1.00 0.00 C ATOM 181 C SER A 15 13.344 4.932 5.616 1.00 0.00 C ATOM 182 O SER A 15 12.289 4.342 5.417 1.00 0.00 O ATOM 183 CB SER A 15 15.304 5.637 4.214 1.00 0.00 C ATOM 184 OG SER A 15 15.598 5.340 2.860 1.00 0.00 O ATOM 0 H SER A 15 13.258 3.248 3.894 1.00 0.00 H new ATOM 0 HA SER A 15 15.310 4.057 5.659 1.00 0.00 H new ATOM 0 HB2 SER A 15 14.661 6.516 4.261 1.00 0.00 H new ATOM 0 HB3 SER A 15 16.226 5.888 4.739 1.00 0.00 H new ATOM 0 HG SER A 15 16.227 4.589 2.819 1.00 0.00 H new ATOM 190 N PRO A 16 13.401 5.995 6.435 1.00 0.00 N ATOM 191 CA PRO A 16 12.207 6.506 7.112 1.00 0.00 C ATOM 192 C PRO A 16 11.061 6.722 6.126 1.00 0.00 C ATOM 193 O PRO A 16 9.892 6.703 6.504 1.00 0.00 O ATOM 194 CB PRO A 16 12.681 7.832 7.709 1.00 0.00 C ATOM 195 CG PRO A 16 14.149 7.649 7.896 1.00 0.00 C ATOM 196 CD PRO A 16 14.605 6.778 6.762 1.00 0.00 C ATOM 0 HA PRO A 16 11.816 5.818 7.861 1.00 0.00 H new ATOM 0 HB2 PRO A 16 12.466 8.667 7.043 1.00 0.00 H new ATOM 0 HB3 PRO A 16 12.183 8.043 8.655 1.00 0.00 H new ATOM 0 HG2 PRO A 16 14.666 8.608 7.884 1.00 0.00 H new ATOM 0 HG3 PRO A 16 14.365 7.183 8.857 1.00 0.00 H new ATOM 0 HD2 PRO A 16 14.944 7.369 5.911 1.00 0.00 H new ATOM 0 HD3 PRO A 16 15.435 6.136 7.056 1.00 0.00 H new ATOM 204 N GLU A 17 11.415 6.902 4.850 1.00 0.00 N ATOM 205 CA GLU A 17 10.454 7.097 3.771 1.00 0.00 C ATOM 206 C GLU A 17 9.264 6.164 3.928 1.00 0.00 C ATOM 207 O GLU A 17 8.111 6.543 3.721 1.00 0.00 O ATOM 208 CB GLU A 17 11.204 6.838 2.440 1.00 0.00 C ATOM 209 CG GLU A 17 10.568 5.849 1.432 1.00 0.00 C ATOM 210 CD GLU A 17 10.601 6.377 0.011 1.00 0.00 C ATOM 211 OE1 GLU A 17 9.911 7.380 -0.266 1.00 0.00 O ATOM 212 OE2 GLU A 17 11.317 5.786 -0.825 1.00 0.00 O ATOM 0 H GLU A 17 12.386 6.916 4.539 1.00 0.00 H new ATOM 0 HA GLU A 17 10.054 8.111 3.788 1.00 0.00 H new ATOM 0 HB2 GLU A 17 11.330 7.796 1.935 1.00 0.00 H new ATOM 0 HB3 GLU A 17 12.202 6.472 2.684 1.00 0.00 H new ATOM 0 HG2 GLU A 17 11.098 4.897 1.476 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.535 5.653 1.721 1.00 0.00 H new ATOM 219 N GLN A 18 9.585 4.935 4.252 1.00 0.00 N ATOM 220 CA GLN A 18 8.607 3.896 4.402 1.00 0.00 C ATOM 221 C GLN A 18 7.487 4.298 5.321 1.00 0.00 C ATOM 222 O GLN A 18 6.339 4.359 4.927 1.00 0.00 O ATOM 223 CB GLN A 18 9.269 2.644 4.950 1.00 0.00 C ATOM 224 CG GLN A 18 8.344 1.455 4.960 1.00 0.00 C ATOM 225 CD GLN A 18 8.630 0.491 6.095 1.00 0.00 C ATOM 226 OE1 GLN A 18 8.839 -0.702 5.874 1.00 0.00 O ATOM 227 NE2 GLN A 18 8.641 1.004 7.319 1.00 0.00 N ATOM 0 H GLN A 18 10.544 4.629 4.420 1.00 0.00 H new ATOM 0 HA GLN A 18 8.183 3.706 3.416 1.00 0.00 H new ATOM 0 HB2 GLN A 18 10.148 2.410 4.350 1.00 0.00 H new ATOM 0 HB3 GLN A 18 9.618 2.837 5.965 1.00 0.00 H new ATOM 0 HG2 GLN A 18 7.314 1.804 5.038 1.00 0.00 H new ATOM 0 HG3 GLN A 18 8.431 0.926 4.011 1.00 0.00 H new ATOM 0 HE21 GLN A 18 8.463 1.999 7.457 1.00 0.00 H new ATOM 0 HE22 GLN A 18 8.828 0.403 8.122 1.00 0.00 H new ATOM 236 N GLN A 19 7.827 4.539 6.557 1.00 0.00 N ATOM 237 CA GLN A 19 6.828 4.900 7.549 1.00 0.00 C ATOM 238 C GLN A 19 6.210 6.255 7.247 1.00 0.00 C ATOM 239 O GLN A 19 5.103 6.551 7.695 1.00 0.00 O ATOM 240 CB GLN A 19 7.427 4.887 8.956 1.00 0.00 C ATOM 241 CG GLN A 19 6.430 5.249 10.044 1.00 0.00 C ATOM 242 CD GLN A 19 6.845 4.733 11.409 1.00 0.00 C ATOM 243 OE1 GLN A 19 6.731 3.542 11.696 1.00 0.00 O ATOM 244 NE2 GLN A 19 7.328 5.632 12.260 1.00 0.00 N ATOM 0 H GLN A 19 8.783 4.495 6.910 1.00 0.00 H new ATOM 0 HA GLN A 19 6.036 4.152 7.503 1.00 0.00 H new ATOM 0 HB2 GLN A 19 7.832 3.896 9.161 1.00 0.00 H new ATOM 0 HB3 GLN A 19 8.262 5.586 8.993 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.322 6.333 10.087 1.00 0.00 H new ATOM 0 HG3 GLN A 19 5.453 4.841 9.787 1.00 0.00 H new ATOM 0 HE21 GLN A 19 7.405 6.610 11.980 1.00 0.00 H new ATOM 0 HE22 GLN A 19 7.622 5.344 13.193 1.00 0.00 H new ATOM 253 N GLU A 20 6.906 7.067 6.467 1.00 0.00 N ATOM 254 CA GLU A 20 6.381 8.366 6.101 1.00 0.00 C ATOM 255 C GLU A 20 5.141 8.172 5.245 1.00 0.00 C ATOM 256 O GLU A 20 4.227 8.997 5.251 1.00 0.00 O ATOM 257 CB GLU A 20 7.431 9.180 5.340 1.00 0.00 C ATOM 258 CG GLU A 20 8.563 9.684 6.219 1.00 0.00 C ATOM 259 CD GLU A 20 9.379 10.773 5.551 1.00 0.00 C ATOM 260 OE1 GLU A 20 9.926 10.519 4.457 1.00 0.00 O ATOM 261 OE2 GLU A 20 9.472 11.880 6.122 1.00 0.00 O ATOM 0 H GLU A 20 7.825 6.850 6.081 1.00 0.00 H new ATOM 0 HA GLU A 20 6.121 8.918 7.005 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.848 8.565 4.542 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.944 10.032 4.865 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.151 10.065 7.153 1.00 0.00 H new ATOM 0 HG3 GLU A 20 9.217 8.851 6.476 1.00 0.00 H new ATOM 268 N MET A 21 5.128 7.072 4.494 1.00 0.00 N ATOM 269 CA MET A 21 4.022 6.757 3.616 1.00 0.00 C ATOM 270 C MET A 21 3.114 5.684 4.193 1.00 0.00 C ATOM 271 O MET A 21 1.963 5.956 4.491 1.00 0.00 O ATOM 272 CB MET A 21 4.596 6.302 2.288 1.00 0.00 C ATOM 273 CG MET A 21 5.136 7.454 1.477 1.00 0.00 C ATOM 274 SD MET A 21 5.214 7.112 -0.287 1.00 0.00 S ATOM 275 CE MET A 21 5.631 8.740 -0.911 1.00 0.00 C ATOM 0 H MET A 21 5.881 6.384 4.482 1.00 0.00 H new ATOM 0 HA MET A 21 3.406 7.648 3.491 1.00 0.00 H new ATOM 0 HB2 MET A 21 5.393 5.580 2.467 1.00 0.00 H new ATOM 0 HB3 MET A 21 3.823 5.788 1.717 1.00 0.00 H new ATOM 0 HG2 MET A 21 4.509 8.330 1.642 1.00 0.00 H new ATOM 0 HG3 MET A 21 6.134 7.704 1.835 1.00 0.00 H new ATOM 0 HE1 MET A 21 5.264 8.843 -1.932 1.00 0.00 H new ATOM 0 HE2 MET A 21 5.170 9.500 -0.281 1.00 0.00 H new ATOM 0 HE3 MET A 21 6.713 8.867 -0.900 1.00 0.00 H new ATOM 285 N LEU A 22 3.649 4.472 4.318 1.00 0.00 N ATOM 286 CA LEU A 22 2.927 3.301 4.832 1.00 0.00 C ATOM 287 C LEU A 22 1.763 3.662 5.754 1.00 0.00 C ATOM 288 O LEU A 22 0.695 3.061 5.672 1.00 0.00 O ATOM 289 CB LEU A 22 3.898 2.383 5.575 1.00 0.00 C ATOM 290 CG LEU A 22 4.105 1.012 4.936 1.00 0.00 C ATOM 291 CD1 LEU A 22 5.291 0.308 5.570 1.00 0.00 C ATOM 292 CD2 LEU A 22 2.847 0.167 5.065 1.00 0.00 C ATOM 0 H LEU A 22 4.615 4.268 4.061 1.00 0.00 H new ATOM 0 HA LEU A 22 2.500 2.794 3.967 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.864 2.883 5.648 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.535 2.242 6.593 1.00 0.00 H new ATOM 0 HG LEU A 22 4.314 1.152 3.875 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.426 -0.668 5.104 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.190 0.907 5.425 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.110 0.179 6.637 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.014 -0.806 4.604 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.606 0.032 6.119 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.019 0.669 4.564 1.00 0.00 H new ATOM 304 N GLN A 23 1.973 4.637 6.628 1.00 0.00 N ATOM 305 CA GLN A 23 0.925 5.056 7.549 1.00 0.00 C ATOM 306 C GLN A 23 -0.269 5.617 6.785 1.00 0.00 C ATOM 307 O GLN A 23 -1.380 5.097 6.884 1.00 0.00 O ATOM 308 CB GLN A 23 1.448 6.103 8.531 1.00 0.00 C ATOM 309 CG GLN A 23 0.366 6.671 9.438 1.00 0.00 C ATOM 310 CD GLN A 23 0.406 8.184 9.517 1.00 0.00 C ATOM 311 OE1 GLN A 23 -0.593 8.857 9.264 1.00 0.00 O ATOM 312 NE2 GLN A 23 1.565 8.728 9.869 1.00 0.00 N ATOM 0 H GLN A 23 2.851 5.149 6.719 1.00 0.00 H new ATOM 0 HA GLN A 23 0.606 4.178 8.111 1.00 0.00 H new ATOM 0 HB2 GLN A 23 2.230 5.656 9.145 1.00 0.00 H new ATOM 0 HB3 GLN A 23 1.908 6.918 7.972 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -0.611 6.356 9.073 1.00 0.00 H new ATOM 0 HG3 GLN A 23 0.481 6.256 10.439 1.00 0.00 H new ATOM 0 HE21 GLN A 23 2.368 8.132 10.070 1.00 0.00 H new ATOM 0 HE22 GLN A 23 1.652 9.742 9.938 1.00 0.00 H new ATOM 321 N ALA A 24 -0.033 6.683 6.026 1.00 0.00 N ATOM 322 CA ALA A 24 -1.094 7.310 5.251 1.00 0.00 C ATOM 323 C ALA A 24 -1.508 6.448 4.055 1.00 0.00 C ATOM 324 O ALA A 24 -2.516 6.722 3.404 1.00 0.00 O ATOM 325 CB ALA A 24 -0.646 8.687 4.787 1.00 0.00 C ATOM 0 H ALA A 24 0.880 7.128 5.932 1.00 0.00 H new ATOM 0 HA ALA A 24 -1.968 7.412 5.894 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.443 9.153 4.207 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.418 9.307 5.654 1.00 0.00 H new ATOM 0 HB3 ALA A 24 0.245 8.590 4.166 1.00 0.00 H new ATOM 331 N PHE A 25 -0.731 5.403 3.775 1.00 0.00 N ATOM 332 CA PHE A 25 -1.016 4.507 2.669 1.00 0.00 C ATOM 333 C PHE A 25 -1.912 3.362 3.129 1.00 0.00 C ATOM 334 O PHE A 25 -2.640 2.766 2.335 1.00 0.00 O ATOM 335 CB PHE A 25 0.289 3.959 2.098 1.00 0.00 C ATOM 336 CG PHE A 25 0.124 3.237 0.793 1.00 0.00 C ATOM 337 CD1 PHE A 25 -0.545 2.024 0.733 1.00 0.00 C ATOM 338 CD2 PHE A 25 0.646 3.766 -0.373 1.00 0.00 C ATOM 339 CE1 PHE A 25 -0.690 1.356 -0.466 1.00 0.00 C ATOM 340 CE2 PHE A 25 0.505 3.102 -1.574 1.00 0.00 C ATOM 341 CZ PHE A 25 -0.164 1.896 -1.618 1.00 0.00 C ATOM 0 H PHE A 25 0.105 5.160 4.306 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.539 5.063 1.891 1.00 0.00 H new ATOM 0 HB2 PHE A 25 0.989 4.783 1.960 1.00 0.00 H new ATOM 0 HB3 PHE A 25 0.735 3.280 2.824 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.957 1.597 1.635 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.170 4.710 -0.343 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.214 0.413 -0.500 1.00 0.00 H new ATOM 0 HE2 PHE A 25 0.917 3.525 -2.478 1.00 0.00 H new ATOM 0 HZ PHE A 25 -0.275 1.375 -2.557 1.00 0.00 H new ATOM 351 N SER A 26 -1.870 3.064 4.422 1.00 0.00 N ATOM 352 CA SER A 26 -2.695 2.006 4.975 1.00 0.00 C ATOM 353 C SER A 26 -4.158 2.377 4.793 1.00 0.00 C ATOM 354 O SER A 26 -4.966 1.573 4.330 1.00 0.00 O ATOM 355 CB SER A 26 -2.383 1.795 6.457 1.00 0.00 C ATOM 356 OG SER A 26 -2.646 2.969 7.206 1.00 0.00 O ATOM 0 H SER A 26 -1.276 3.539 5.101 1.00 0.00 H new ATOM 0 HA SER A 26 -2.483 1.073 4.452 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.982 0.971 6.844 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.337 1.511 6.575 1.00 0.00 H new ATOM 0 HG SER A 26 -1.916 3.610 7.076 1.00 0.00 H new ATOM 362 N THR A 27 -4.479 3.620 5.138 1.00 0.00 N ATOM 363 CA THR A 27 -5.835 4.126 4.992 1.00 0.00 C ATOM 364 C THR A 27 -6.112 4.539 3.542 1.00 0.00 C ATOM 365 O THR A 27 -7.230 4.932 3.209 1.00 0.00 O ATOM 366 CB THR A 27 -6.059 5.318 5.925 1.00 0.00 C ATOM 367 OG1 THR A 27 -5.514 6.501 5.367 1.00 0.00 O ATOM 368 CG2 THR A 27 -5.444 5.130 7.295 1.00 0.00 C ATOM 0 H THR A 27 -3.816 4.294 5.521 1.00 0.00 H new ATOM 0 HA THR A 27 -6.525 3.327 5.261 1.00 0.00 H new ATOM 0 HB THR A 27 -7.140 5.397 6.038 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.669 7.252 5.977 1.00 0.00 H new ATOM 0 HG21 THR A 27 -5.640 6.011 7.906 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.881 4.253 7.773 1.00 0.00 H new ATOM 0 HG23 THR A 27 -4.368 4.990 7.195 1.00 0.00 H new ATOM 376 N GLN A 28 -5.091 4.444 2.678 1.00 0.00 N ATOM 377 CA GLN A 28 -5.237 4.806 1.268 1.00 0.00 C ATOM 378 C GLN A 28 -6.509 4.202 0.690 1.00 0.00 C ATOM 379 O GLN A 28 -7.479 4.913 0.425 1.00 0.00 O ATOM 380 CB GLN A 28 -4.014 4.324 0.476 1.00 0.00 C ATOM 381 CG GLN A 28 -3.745 5.064 -0.834 1.00 0.00 C ATOM 382 CD GLN A 28 -4.251 6.497 -0.854 1.00 0.00 C ATOM 383 OE1 GLN A 28 -3.841 7.283 0.136 1.00 0.00 O flip ATOM 384 NE2 GLN A 28 -4.999 6.891 -1.747 1.00 0.00 N flip ATOM 0 H GLN A 28 -4.158 4.120 2.934 1.00 0.00 H new ATOM 0 HA GLN A 28 -5.306 5.891 1.191 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -3.133 4.414 1.111 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -4.141 3.264 0.255 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.672 5.067 -1.023 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -4.211 4.514 -1.651 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -5.289 6.253 -2.488 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -5.330 7.856 -1.747 1.00 0.00 H new ATOM 393 N SER A 29 -6.513 2.885 0.531 1.00 0.00 N ATOM 394 CA SER A 29 -7.686 2.199 0.026 1.00 0.00 C ATOM 395 C SER A 29 -8.171 1.172 1.041 1.00 0.00 C ATOM 396 O SER A 29 -8.827 0.190 0.690 1.00 0.00 O ATOM 397 CB SER A 29 -7.420 1.547 -1.329 1.00 0.00 C ATOM 398 OG SER A 29 -8.413 1.914 -2.271 1.00 0.00 O ATOM 0 H SER A 29 -5.722 2.278 0.744 1.00 0.00 H new ATOM 0 HA SER A 29 -8.471 2.940 -0.124 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.438 1.847 -1.695 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.402 0.463 -1.218 1.00 0.00 H new ATOM 0 HG SER A 29 -8.221 1.486 -3.132 1.00 0.00 H new ATOM 404 N GLY A 30 -7.849 1.420 2.312 1.00 0.00 N ATOM 405 CA GLY A 30 -8.262 0.530 3.378 1.00 0.00 C ATOM 406 C GLY A 30 -7.221 -0.517 3.728 1.00 0.00 C ATOM 407 O GLY A 30 -7.481 -1.397 4.546 1.00 0.00 O ATOM 0 H GLY A 30 -7.306 2.227 2.619 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -8.486 1.120 4.267 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -9.185 0.030 3.086 1.00 0.00 H new ATOM 411 N MET A 31 -6.041 -0.439 3.116 1.00 0.00 N ATOM 412 CA MET A 31 -4.993 -1.422 3.396 1.00 0.00 C ATOM 413 C MET A 31 -4.477 -1.307 4.824 1.00 0.00 C ATOM 414 O MET A 31 -4.956 -0.488 5.609 1.00 0.00 O ATOM 415 CB MET A 31 -3.835 -1.276 2.416 1.00 0.00 C ATOM 416 CG MET A 31 -3.907 -2.259 1.266 1.00 0.00 C ATOM 417 SD MET A 31 -3.035 -3.796 1.598 1.00 0.00 S ATOM 418 CE MET A 31 -2.227 -4.069 0.023 1.00 0.00 C ATOM 0 H MET A 31 -5.788 0.278 2.436 1.00 0.00 H new ATOM 0 HA MET A 31 -5.441 -2.408 3.275 1.00 0.00 H new ATOM 0 HB2 MET A 31 -3.827 -0.261 2.019 1.00 0.00 H new ATOM 0 HB3 MET A 31 -2.895 -1.417 2.949 1.00 0.00 H new ATOM 0 HG2 MET A 31 -4.952 -2.480 1.050 1.00 0.00 H new ATOM 0 HG3 MET A 31 -3.488 -1.796 0.373 1.00 0.00 H new ATOM 0 HE1 MET A 31 -2.698 -4.910 -0.486 1.00 0.00 H new ATOM 0 HE2 MET A 31 -2.319 -3.174 -0.593 1.00 0.00 H new ATOM 0 HE3 MET A 31 -1.172 -4.289 0.188 1.00 0.00 H new ATOM 428 N ASN A 32 -3.494 -2.142 5.153 1.00 0.00 N ATOM 429 CA ASN A 32 -2.907 -2.142 6.489 1.00 0.00 C ATOM 430 C ASN A 32 -1.619 -1.326 6.519 1.00 0.00 C ATOM 431 O ASN A 32 -1.359 -0.526 5.621 1.00 0.00 O ATOM 432 CB ASN A 32 -2.637 -3.560 6.944 1.00 0.00 C ATOM 433 CG ASN A 32 -3.342 -3.922 8.228 1.00 0.00 C ATOM 434 OD1 ASN A 32 -4.294 -3.263 8.645 1.00 0.00 O ATOM 435 ND2 ASN A 32 -2.863 -4.982 8.856 1.00 0.00 N ATOM 0 H ASN A 32 -3.089 -2.826 4.514 1.00 0.00 H new ATOM 0 HA ASN A 32 -3.620 -1.681 7.172 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -2.948 -4.251 6.160 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -1.563 -3.693 7.078 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -3.286 -5.290 9.732 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -2.071 -5.492 8.465 1.00 0.00 H new ATOM 442 N LEU A 33 -0.815 -1.534 7.556 1.00 0.00 N ATOM 443 CA LEU A 33 0.446 -0.815 7.700 1.00 0.00 C ATOM 444 C LEU A 33 1.650 -1.717 7.420 1.00 0.00 C ATOM 445 O LEU A 33 2.791 -1.322 7.654 1.00 0.00 O ATOM 446 CB LEU A 33 0.555 -0.227 9.110 1.00 0.00 C ATOM 447 CG LEU A 33 0.700 1.295 9.170 1.00 0.00 C ATOM 448 CD1 LEU A 33 1.779 1.766 8.208 1.00 0.00 C ATOM 449 CD2 LEU A 33 -0.627 1.969 8.858 1.00 0.00 C ATOM 0 H LEU A 33 -1.013 -2.194 8.308 1.00 0.00 H new ATOM 0 HA LEU A 33 0.453 -0.011 6.964 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.331 -0.514 9.676 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.412 -0.678 9.609 1.00 0.00 H new ATOM 0 HG LEU A 33 0.997 1.574 10.181 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.868 2.851 8.264 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.731 1.309 8.477 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.512 1.476 7.192 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.505 3.051 8.905 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -0.954 1.684 7.858 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.374 1.656 9.587 1.00 0.00 H new ATOM 461 N GLU A 34 1.399 -2.930 6.928 1.00 0.00 N ATOM 462 CA GLU A 34 2.483 -3.865 6.637 1.00 0.00 C ATOM 463 C GLU A 34 2.426 -4.390 5.207 1.00 0.00 C ATOM 464 O GLU A 34 3.459 -4.698 4.615 1.00 0.00 O ATOM 465 CB GLU A 34 2.454 -5.034 7.621 1.00 0.00 C ATOM 466 CG GLU A 34 1.080 -5.664 7.776 1.00 0.00 C ATOM 467 CD GLU A 34 0.933 -6.428 9.078 1.00 0.00 C ATOM 468 OE1 GLU A 34 1.599 -7.474 9.231 1.00 0.00 O ATOM 469 OE2 GLU A 34 0.152 -5.981 9.944 1.00 0.00 O ATOM 0 H GLU A 34 0.465 -3.285 6.725 1.00 0.00 H new ATOM 0 HA GLU A 34 3.418 -3.316 6.748 1.00 0.00 H new ATOM 0 HB2 GLU A 34 3.159 -5.796 7.288 1.00 0.00 H new ATOM 0 HB3 GLU A 34 2.797 -4.687 8.595 1.00 0.00 H new ATOM 0 HG2 GLU A 34 0.319 -4.885 7.728 1.00 0.00 H new ATOM 0 HG3 GLU A 34 0.897 -6.339 6.940 1.00 0.00 H new ATOM 476 N TRP A 35 1.231 -4.465 4.643 1.00 0.00 N ATOM 477 CA TRP A 35 1.085 -4.928 3.269 1.00 0.00 C ATOM 478 C TRP A 35 1.264 -3.746 2.335 1.00 0.00 C ATOM 479 O TRP A 35 1.772 -3.880 1.222 1.00 0.00 O ATOM 480 CB TRP A 35 -0.276 -5.574 3.027 1.00 0.00 C ATOM 481 CG TRP A 35 -0.819 -6.335 4.186 1.00 0.00 C ATOM 482 CD1 TRP A 35 -1.265 -5.844 5.367 1.00 0.00 C ATOM 483 CD2 TRP A 35 -0.982 -7.734 4.250 1.00 0.00 C ATOM 484 NE1 TRP A 35 -1.718 -6.857 6.163 1.00 0.00 N ATOM 485 CE2 TRP A 35 -1.544 -8.040 5.495 1.00 0.00 C ATOM 486 CE3 TRP A 35 -0.704 -8.750 3.361 1.00 0.00 C ATOM 487 CZ2 TRP A 35 -1.834 -9.340 5.872 1.00 0.00 C ATOM 488 CZ3 TRP A 35 -0.992 -10.052 3.734 1.00 0.00 C ATOM 489 CH2 TRP A 35 -1.552 -10.334 4.982 1.00 0.00 C ATOM 0 H TRP A 35 0.357 -4.215 5.107 1.00 0.00 H new ATOM 0 HA TRP A 35 1.844 -5.687 3.079 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -0.989 -4.796 2.755 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -0.197 -6.247 2.173 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -1.263 -4.799 5.640 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -2.118 -6.751 7.095 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -0.271 -8.535 2.395 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -2.268 -9.559 6.836 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -0.781 -10.861 3.050 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -1.766 -11.359 5.247 1.00 0.00 H new ATOM 500 N SER A 36 0.848 -2.578 2.816 1.00 0.00 N ATOM 501 CA SER A 36 0.964 -1.353 2.053 1.00 0.00 C ATOM 502 C SER A 36 2.429 -1.082 1.708 1.00 0.00 C ATOM 503 O SER A 36 2.726 -0.447 0.699 1.00 0.00 O ATOM 504 CB SER A 36 0.360 -0.187 2.840 1.00 0.00 C ATOM 505 OG SER A 36 1.067 1.019 2.608 1.00 0.00 O ATOM 0 H SER A 36 0.426 -2.461 3.737 1.00 0.00 H new ATOM 0 HA SER A 36 0.411 -1.459 1.120 1.00 0.00 H new ATOM 0 HB2 SER A 36 -0.684 -0.058 2.556 1.00 0.00 H new ATOM 0 HB3 SER A 36 0.375 -0.419 3.905 1.00 0.00 H new ATOM 0 HG SER A 36 0.724 1.449 1.797 1.00 0.00 H new ATOM 511 N GLN A 37 3.345 -1.581 2.547 1.00 0.00 N ATOM 512 CA GLN A 37 4.774 -1.396 2.306 1.00 0.00 C ATOM 513 C GLN A 37 5.162 -1.952 0.942 1.00 0.00 C ATOM 514 O GLN A 37 5.822 -1.280 0.151 1.00 0.00 O ATOM 515 CB GLN A 37 5.608 -2.083 3.390 1.00 0.00 C ATOM 516 CG GLN A 37 7.005 -1.513 3.525 1.00 0.00 C ATOM 517 CD GLN A 37 8.078 -2.481 3.088 1.00 0.00 C ATOM 518 OE1 GLN A 37 7.794 -3.519 2.491 1.00 0.00 O ATOM 519 NE2 GLN A 37 9.322 -2.140 3.386 1.00 0.00 N ATOM 0 H GLN A 37 3.122 -2.110 3.390 1.00 0.00 H new ATOM 0 HA GLN A 37 4.977 -0.325 2.331 1.00 0.00 H new ATOM 0 HB2 GLN A 37 5.093 -1.993 4.346 1.00 0.00 H new ATOM 0 HB3 GLN A 37 5.678 -3.147 3.165 1.00 0.00 H new ATOM 0 HG2 GLN A 37 7.080 -0.603 2.930 1.00 0.00 H new ATOM 0 HG3 GLN A 37 7.178 -1.231 4.563 1.00 0.00 H new ATOM 0 HE21 GLN A 37 9.507 -1.268 3.883 1.00 0.00 H new ATOM 0 HE22 GLN A 37 10.096 -2.749 3.119 1.00 0.00 H new ATOM 528 N LYS A 38 4.745 -3.187 0.672 1.00 0.00 N ATOM 529 CA LYS A 38 5.046 -3.829 -0.601 1.00 0.00 C ATOM 530 C LYS A 38 4.433 -3.036 -1.746 1.00 0.00 C ATOM 531 O LYS A 38 4.983 -2.979 -2.846 1.00 0.00 O ATOM 532 CB LYS A 38 4.520 -5.265 -0.614 1.00 0.00 C ATOM 533 CG LYS A 38 5.554 -6.296 -0.188 1.00 0.00 C ATOM 534 CD LYS A 38 4.931 -7.672 -0.022 1.00 0.00 C ATOM 535 CE LYS A 38 5.993 -8.742 0.179 1.00 0.00 C ATOM 536 NZ LYS A 38 6.079 -9.665 -0.988 1.00 0.00 N ATOM 0 H LYS A 38 4.200 -3.760 1.316 1.00 0.00 H new ATOM 0 HA LYS A 38 6.128 -3.855 -0.729 1.00 0.00 H new ATOM 0 HB2 LYS A 38 3.657 -5.333 0.048 1.00 0.00 H new ATOM 0 HB3 LYS A 38 4.171 -5.506 -1.618 1.00 0.00 H new ATOM 0 HG2 LYS A 38 6.350 -6.343 -0.931 1.00 0.00 H new ATOM 0 HG3 LYS A 38 6.012 -5.987 0.751 1.00 0.00 H new ATOM 0 HD2 LYS A 38 4.253 -7.665 0.831 1.00 0.00 H new ATOM 0 HD3 LYS A 38 4.334 -7.911 -0.902 1.00 0.00 H new ATOM 0 HE2 LYS A 38 6.961 -8.267 0.339 1.00 0.00 H new ATOM 0 HE3 LYS A 38 5.766 -9.314 1.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 6.814 -10.379 -0.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 5.163 -10.137 -1.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 6.320 -9.123 -1.842 1.00 0.00 H new ATOM 550 N CYS A 39 3.293 -2.414 -1.469 1.00 0.00 N ATOM 551 CA CYS A 39 2.598 -1.608 -2.462 1.00 0.00 C ATOM 552 C CYS A 39 3.392 -0.346 -2.766 1.00 0.00 C ATOM 553 O CYS A 39 3.316 0.201 -3.865 1.00 0.00 O ATOM 554 CB CYS A 39 1.206 -1.235 -1.956 1.00 0.00 C ATOM 555 SG CYS A 39 0.151 -2.656 -1.587 1.00 0.00 S ATOM 0 H CYS A 39 2.830 -2.454 -0.561 1.00 0.00 H new ATOM 0 HA CYS A 39 2.499 -2.192 -3.377 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.308 -0.628 -1.056 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.713 -0.614 -2.704 1.00 0.00 H new ATOM 0 HG CYS A 39 0.592 -3.259 -0.523 1.00 0.00 H new ATOM 561 N LEU A 40 4.152 0.111 -1.778 1.00 0.00 N ATOM 562 CA LEU A 40 4.964 1.310 -1.921 1.00 0.00 C ATOM 563 C LEU A 40 6.431 0.975 -2.126 1.00 0.00 C ATOM 564 O LEU A 40 7.298 1.820 -1.941 1.00 0.00 O ATOM 565 CB LEU A 40 4.827 2.178 -0.689 1.00 0.00 C ATOM 566 CG LEU A 40 3.457 2.800 -0.497 1.00 0.00 C ATOM 567 CD1 LEU A 40 3.043 2.687 0.941 1.00 0.00 C ATOM 568 CD2 LEU A 40 3.478 4.248 -0.927 1.00 0.00 C ATOM 0 H LEU A 40 4.222 -0.335 -0.864 1.00 0.00 H new ATOM 0 HA LEU A 40 4.605 1.843 -2.801 1.00 0.00 H new ATOM 0 HB2 LEU A 40 5.064 1.577 0.189 1.00 0.00 H new ATOM 0 HB3 LEU A 40 5.568 2.975 -0.739 1.00 0.00 H new ATOM 0 HG LEU A 40 2.734 2.266 -1.114 1.00 0.00 H new ATOM 0 HD11 LEU A 40 2.058 3.136 1.072 1.00 0.00 H new ATOM 0 HD12 LEU A 40 3.004 1.636 1.227 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.766 3.207 1.570 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.489 4.684 -0.785 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.206 4.795 -0.328 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.754 4.311 -1.980 1.00 0.00 H new ATOM 580 N GLN A 41 6.705 -0.255 -2.502 1.00 0.00 N ATOM 581 CA GLN A 41 8.075 -0.684 -2.736 1.00 0.00 C ATOM 582 C GLN A 41 8.281 -1.004 -4.211 1.00 0.00 C ATOM 583 O GLN A 41 9.385 -0.872 -4.739 1.00 0.00 O ATOM 584 CB GLN A 41 8.419 -1.892 -1.863 1.00 0.00 C ATOM 585 CG GLN A 41 8.591 -1.549 -0.392 1.00 0.00 C ATOM 586 CD GLN A 41 9.984 -1.861 0.121 1.00 0.00 C ATOM 587 OE1 GLN A 41 10.715 -0.968 0.547 1.00 0.00 O ATOM 588 NE2 GLN A 41 10.357 -3.134 0.080 1.00 0.00 N ATOM 0 H GLN A 41 6.002 -0.978 -2.653 1.00 0.00 H new ATOM 0 HA GLN A 41 8.747 0.130 -2.463 1.00 0.00 H new ATOM 0 HB2 GLN A 41 7.632 -2.639 -1.964 1.00 0.00 H new ATOM 0 HB3 GLN A 41 9.339 -2.346 -2.232 1.00 0.00 H new ATOM 0 HG2 GLN A 41 8.382 -0.490 -0.243 1.00 0.00 H new ATOM 0 HG3 GLN A 41 7.859 -2.104 0.195 1.00 0.00 H new ATOM 0 HE21 GLN A 41 9.717 -3.841 -0.282 1.00 0.00 H new ATOM 0 HE22 GLN A 41 11.283 -3.405 0.410 1.00 0.00 H new ATOM 597 N ASP A 42 7.201 -1.399 -4.879 1.00 0.00 N ATOM 598 CA ASP A 42 7.253 -1.703 -6.300 1.00 0.00 C ATOM 599 C ASP A 42 7.144 -0.413 -7.107 1.00 0.00 C ATOM 600 O ASP A 42 7.644 -0.322 -8.228 1.00 0.00 O ATOM 601 CB ASP A 42 6.124 -2.662 -6.685 1.00 0.00 C ATOM 602 CG ASP A 42 6.609 -4.089 -6.852 1.00 0.00 C ATOM 603 OD1 ASP A 42 7.279 -4.599 -5.930 1.00 0.00 O ATOM 604 OD2 ASP A 42 6.319 -4.695 -7.904 1.00 0.00 O ATOM 0 H ASP A 42 6.280 -1.515 -4.456 1.00 0.00 H new ATOM 0 HA ASP A 42 8.205 -2.185 -6.522 1.00 0.00 H new ATOM 0 HB2 ASP A 42 5.349 -2.632 -5.919 1.00 0.00 H new ATOM 0 HB3 ASP A 42 5.667 -2.325 -7.615 1.00 0.00 H new ATOM 609 N ASN A 43 6.495 0.590 -6.515 1.00 0.00 N ATOM 610 CA ASN A 43 6.326 1.884 -7.162 1.00 0.00 C ATOM 611 C ASN A 43 7.245 2.936 -6.531 1.00 0.00 C ATOM 612 O ASN A 43 7.028 4.137 -6.690 1.00 0.00 O ATOM 613 CB ASN A 43 4.865 2.330 -7.082 1.00 0.00 C ATOM 614 CG ASN A 43 3.910 1.244 -7.540 1.00 0.00 C ATOM 615 OD1 ASN A 43 3.348 1.315 -8.633 1.00 0.00 O ATOM 616 ND2 ASN A 43 3.726 0.228 -6.707 1.00 0.00 N ATOM 0 H ASN A 43 6.078 0.527 -5.586 1.00 0.00 H new ATOM 0 HA ASN A 43 6.603 1.781 -8.211 1.00 0.00 H new ATOM 0 HB2 ASN A 43 4.628 2.611 -6.056 1.00 0.00 H new ATOM 0 HB3 ASN A 43 4.724 3.219 -7.697 1.00 0.00 H new ATOM 0 HD21 ASN A 43 3.099 -0.534 -6.963 1.00 0.00 H new ATOM 0 HD22 ASN A 43 4.212 0.209 -5.810 1.00 0.00 H new ATOM 623 N ASN A 44 8.280 2.464 -5.833 1.00 0.00 N ATOM 624 CA ASN A 44 9.266 3.330 -5.190 1.00 0.00 C ATOM 625 C ASN A 44 8.649 4.396 -4.280 1.00 0.00 C ATOM 626 O ASN A 44 9.152 5.516 -4.211 1.00 0.00 O ATOM 627 CB ASN A 44 10.163 3.994 -6.244 1.00 0.00 C ATOM 628 CG ASN A 44 9.475 5.125 -6.985 1.00 0.00 C ATOM 629 OD1 ASN A 44 8.956 4.827 -8.169 1.00 0.00 O flip ATOM 630 ND2 ASN A 44 9.415 6.256 -6.500 1.00 0.00 N flip ATOM 0 H ASN A 44 8.457 1.469 -5.698 1.00 0.00 H new ATOM 0 HA ASN A 44 9.862 2.682 -4.547 1.00 0.00 H new ATOM 0 HB2 ASN A 44 11.060 4.379 -5.759 1.00 0.00 H new ATOM 0 HB3 ASN A 44 10.487 3.241 -6.963 1.00 0.00 H new ATOM 0 HD21 ASN A 44 9.828 6.441 -5.586 1.00 0.00 H new ATOM 0 HD22 ASN A 44 8.953 7.007 -7.013 1.00 0.00 H new ATOM 637 N TRP A 45 7.593 4.047 -3.548 1.00 0.00 N ATOM 638 CA TRP A 45 6.981 4.985 -2.625 1.00 0.00 C ATOM 639 C TRP A 45 6.507 6.257 -3.311 1.00 0.00 C ATOM 640 O TRP A 45 6.801 7.363 -2.859 1.00 0.00 O ATOM 641 CB TRP A 45 7.968 5.297 -1.498 1.00 0.00 C ATOM 642 CG TRP A 45 8.385 4.046 -0.800 1.00 0.00 C ATOM 643 CD1 TRP A 45 9.405 3.209 -1.151 1.00 0.00 C ATOM 644 CD2 TRP A 45 7.755 3.456 0.340 1.00 0.00 C ATOM 645 NE1 TRP A 45 9.429 2.127 -0.311 1.00 0.00 N ATOM 646 CE2 TRP A 45 8.430 2.264 0.611 1.00 0.00 C ATOM 647 CE3 TRP A 45 6.683 3.817 1.158 1.00 0.00 C ATOM 648 CZ2 TRP A 45 8.062 1.436 1.653 1.00 0.00 C ATOM 649 CZ3 TRP A 45 6.322 2.995 2.188 1.00 0.00 C ATOM 650 CH2 TRP A 45 7.003 1.821 2.428 1.00 0.00 C ATOM 0 H TRP A 45 7.150 3.129 -3.579 1.00 0.00 H new ATOM 0 HA TRP A 45 6.087 4.519 -2.210 1.00 0.00 H new ATOM 0 HB2 TRP A 45 8.844 5.802 -1.905 1.00 0.00 H new ATOM 0 HB3 TRP A 45 7.509 5.981 -0.785 1.00 0.00 H new ATOM 0 HD1 TRP A 45 10.091 3.375 -1.969 1.00 0.00 H new ATOM 0 HE1 TRP A 45 10.085 1.348 -0.365 1.00 0.00 H new ATOM 0 HE3 TRP A 45 6.145 4.736 0.979 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 8.592 0.516 1.849 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 5.492 3.269 2.822 1.00 0.00 H new ATOM 0 HH2 TRP A 45 6.693 1.190 3.248 1.00 0.00 H new ATOM 661 N ASP A 46 5.728 6.095 -4.374 1.00 0.00 N ATOM 662 CA ASP A 46 5.161 7.237 -5.073 1.00 0.00 C ATOM 663 C ASP A 46 3.980 7.739 -4.264 1.00 0.00 C ATOM 664 O ASP A 46 3.724 8.939 -4.165 1.00 0.00 O ATOM 665 CB ASP A 46 4.724 6.855 -6.489 1.00 0.00 C ATOM 666 CG ASP A 46 4.807 8.020 -7.455 1.00 0.00 C ATOM 667 OD1 ASP A 46 3.822 8.779 -7.556 1.00 0.00 O ATOM 668 OD2 ASP A 46 5.858 8.171 -8.112 1.00 0.00 O ATOM 0 H ASP A 46 5.477 5.188 -4.768 1.00 0.00 H new ATOM 0 HA ASP A 46 5.912 8.021 -5.172 1.00 0.00 H new ATOM 0 HB2 ASP A 46 5.351 6.040 -6.852 1.00 0.00 H new ATOM 0 HB3 ASP A 46 3.700 6.482 -6.462 1.00 0.00 H new ATOM 673 N TYR A 47 3.294 6.780 -3.649 1.00 0.00 N ATOM 674 CA TYR A 47 2.154 7.033 -2.784 1.00 0.00 C ATOM 675 C TYR A 47 0.836 7.102 -3.539 1.00 0.00 C ATOM 676 O TYR A 47 -0.229 6.893 -2.957 1.00 0.00 O ATOM 677 CB TYR A 47 2.334 8.304 -1.968 1.00 0.00 C ATOM 678 CG TYR A 47 1.360 8.371 -0.832 1.00 0.00 C ATOM 679 CD1 TYR A 47 0.080 8.859 -1.043 1.00 0.00 C ATOM 680 CD2 TYR A 47 1.703 7.927 0.441 1.00 0.00 C ATOM 681 CE1 TYR A 47 -0.838 8.912 -0.022 1.00 0.00 C ATOM 682 CE2 TYR A 47 0.787 7.978 1.474 1.00 0.00 C ATOM 683 CZ TYR A 47 -0.484 8.473 1.235 1.00 0.00 C ATOM 684 OH TYR A 47 -1.403 8.525 2.253 1.00 0.00 O ATOM 0 H TYR A 47 3.521 5.790 -3.742 1.00 0.00 H new ATOM 0 HA TYR A 47 2.110 6.177 -2.111 1.00 0.00 H new ATOM 0 HB2 TYR A 47 3.351 8.347 -1.579 1.00 0.00 H new ATOM 0 HB3 TYR A 47 2.203 9.173 -2.613 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -0.201 9.204 -2.027 1.00 0.00 H new ATOM 0 HD2 TYR A 47 2.694 7.539 0.623 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.831 9.296 -0.204 1.00 0.00 H new ATOM 0 HE2 TYR A 47 1.060 7.634 2.461 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.013 7.761 2.183 1.00 0.00 H new ATOM 694 N THR A 48 0.900 7.395 -4.822 1.00 0.00 N ATOM 695 CA THR A 48 -0.306 7.488 -5.627 1.00 0.00 C ATOM 696 C THR A 48 -0.354 6.349 -6.637 1.00 0.00 C ATOM 697 O THR A 48 -1.376 5.680 -6.791 1.00 0.00 O ATOM 698 CB THR A 48 -0.366 8.834 -6.350 1.00 0.00 C ATOM 699 OG1 THR A 48 0.672 9.688 -5.904 1.00 0.00 O ATOM 700 CG2 THR A 48 -1.677 9.562 -6.153 1.00 0.00 C ATOM 0 H THR A 48 1.767 7.572 -5.329 1.00 0.00 H new ATOM 0 HA THR A 48 -1.169 7.410 -4.966 1.00 0.00 H new ATOM 0 HB THR A 48 -0.257 8.599 -7.409 1.00 0.00 H new ATOM 0 HG1 THR A 48 0.618 10.544 -6.379 1.00 0.00 H new ATOM 0 HG21 THR A 48 -1.652 10.509 -6.692 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.494 8.949 -6.533 1.00 0.00 H new ATOM 0 HG23 THR A 48 -1.831 9.753 -5.091 1.00 0.00 H new ATOM 708 N ARG A 49 0.768 6.129 -7.311 1.00 0.00 N ATOM 709 CA ARG A 49 0.871 5.066 -8.297 1.00 0.00 C ATOM 710 C ARG A 49 0.909 3.710 -7.601 1.00 0.00 C ATOM 711 O ARG A 49 0.479 2.700 -8.159 1.00 0.00 O ATOM 712 CB ARG A 49 2.121 5.272 -9.165 1.00 0.00 C ATOM 713 CG ARG A 49 2.539 4.050 -9.976 1.00 0.00 C ATOM 714 CD ARG A 49 1.346 3.352 -10.609 1.00 0.00 C ATOM 715 NE ARG A 49 1.496 3.218 -12.055 1.00 0.00 N ATOM 716 CZ ARG A 49 0.606 2.613 -12.834 1.00 0.00 C ATOM 717 NH1 ARG A 49 -0.493 2.090 -12.308 1.00 0.00 N ATOM 718 NH2 ARG A 49 0.813 2.531 -14.142 1.00 0.00 N ATOM 0 H ARG A 49 1.621 6.676 -7.191 1.00 0.00 H new ATOM 0 HA ARG A 49 -0.004 5.093 -8.946 1.00 0.00 H new ATOM 0 HB2 ARG A 49 1.940 6.101 -9.849 1.00 0.00 H new ATOM 0 HB3 ARG A 49 2.950 5.565 -8.521 1.00 0.00 H new ATOM 0 HG2 ARG A 49 3.237 4.354 -10.756 1.00 0.00 H new ATOM 0 HG3 ARG A 49 3.068 3.350 -9.330 1.00 0.00 H new ATOM 0 HD2 ARG A 49 1.225 2.364 -10.164 1.00 0.00 H new ATOM 0 HD3 ARG A 49 0.438 3.914 -10.389 1.00 0.00 H new ATOM 0 HE ARG A 49 2.330 3.611 -12.491 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -0.657 2.152 -11.303 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -1.175 1.626 -12.908 1.00 0.00 H new ATOM 0 HH21 ARG A 49 1.657 2.933 -14.551 1.00 0.00 H new ATOM 0 HH22 ARG A 49 0.129 2.066 -14.738 1.00 0.00 H new ATOM 732 N SER A 50 1.414 3.697 -6.370 1.00 0.00 N ATOM 733 CA SER A 50 1.490 2.467 -5.595 1.00 0.00 C ATOM 734 C SER A 50 0.097 2.021 -5.180 1.00 0.00 C ATOM 735 O SER A 50 -0.360 0.954 -5.579 1.00 0.00 O ATOM 736 CB SER A 50 2.376 2.652 -4.359 1.00 0.00 C ATOM 737 OG SER A 50 2.481 4.016 -3.998 1.00 0.00 O ATOM 0 H SER A 50 1.775 4.522 -5.891 1.00 0.00 H new ATOM 0 HA SER A 50 1.937 1.696 -6.223 1.00 0.00 H new ATOM 0 HB2 SER A 50 1.963 2.084 -3.525 1.00 0.00 H new ATOM 0 HB3 SER A 50 3.369 2.249 -4.558 1.00 0.00 H new ATOM 0 HG SER A 50 1.586 4.413 -3.954 1.00 0.00 H new ATOM 743 N ALA A 51 -0.577 2.842 -4.380 1.00 0.00 N ATOM 744 CA ALA A 51 -1.922 2.518 -3.929 1.00 0.00 C ATOM 745 C ALA A 51 -2.885 2.392 -5.102 1.00 0.00 C ATOM 746 O ALA A 51 -3.919 1.736 -4.990 1.00 0.00 O ATOM 747 CB ALA A 51 -2.423 3.551 -2.939 1.00 0.00 C ATOM 0 H ALA A 51 -0.215 3.730 -4.034 1.00 0.00 H new ATOM 0 HA ALA A 51 -1.877 1.552 -3.427 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -3.430 3.287 -2.616 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -1.760 3.578 -2.074 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -2.439 4.532 -3.414 1.00 0.00 H new ATOM 753 N GLN A 52 -2.543 3.009 -6.229 1.00 0.00 N ATOM 754 CA GLN A 52 -3.392 2.934 -7.411 1.00 0.00 C ATOM 755 C GLN A 52 -3.314 1.543 -8.016 1.00 0.00 C ATOM 756 O GLN A 52 -4.290 1.032 -8.565 1.00 0.00 O ATOM 757 CB GLN A 52 -2.982 3.988 -8.441 1.00 0.00 C ATOM 758 CG GLN A 52 -3.820 3.958 -9.709 1.00 0.00 C ATOM 759 CD GLN A 52 -4.426 5.308 -10.040 1.00 0.00 C ATOM 760 OE1 GLN A 52 -3.711 6.286 -10.258 1.00 0.00 O ATOM 761 NE2 GLN A 52 -5.751 5.367 -10.078 1.00 0.00 N ATOM 0 H GLN A 52 -1.693 3.561 -6.348 1.00 0.00 H new ATOM 0 HA GLN A 52 -4.421 3.134 -7.114 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -3.059 4.976 -7.988 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -1.935 3.839 -8.704 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -3.200 3.628 -10.542 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -4.618 3.224 -9.596 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -6.304 4.531 -9.891 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -6.216 6.248 -10.295 1.00 0.00 H new ATOM 770 N ALA A 53 -2.150 0.923 -7.887 1.00 0.00 N ATOM 771 CA ALA A 53 -1.944 -0.425 -8.389 1.00 0.00 C ATOM 772 C ALA A 53 -2.414 -1.445 -7.358 1.00 0.00 C ATOM 773 O ALA A 53 -2.722 -2.589 -7.693 1.00 0.00 O ATOM 774 CB ALA A 53 -0.477 -0.644 -8.714 1.00 0.00 C ATOM 0 H ALA A 53 -1.332 1.335 -7.437 1.00 0.00 H new ATOM 0 HA ALA A 53 -2.527 -0.554 -9.301 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -0.335 -1.657 -9.089 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -0.162 0.072 -9.473 1.00 0.00 H new ATOM 0 HB3 ALA A 53 0.120 -0.504 -7.813 1.00 0.00 H new ATOM 780 N PHE A 54 -2.470 -1.015 -6.099 1.00 0.00 N ATOM 781 CA PHE A 54 -2.905 -1.872 -5.014 1.00 0.00 C ATOM 782 C PHE A 54 -4.411 -2.096 -5.106 1.00 0.00 C ATOM 783 O PHE A 54 -4.895 -3.197 -4.848 1.00 0.00 O ATOM 784 CB PHE A 54 -2.482 -1.246 -3.659 1.00 0.00 C ATOM 785 CG PHE A 54 -3.568 -1.116 -2.614 1.00 0.00 C ATOM 786 CD1 PHE A 54 -4.312 -2.221 -2.232 1.00 0.00 C ATOM 787 CD2 PHE A 54 -3.839 0.107 -2.016 1.00 0.00 C ATOM 788 CE1 PHE A 54 -5.302 -2.108 -1.282 1.00 0.00 C ATOM 789 CE2 PHE A 54 -4.829 0.223 -1.060 1.00 0.00 C ATOM 790 CZ PHE A 54 -5.558 -0.885 -0.696 1.00 0.00 C ATOM 0 H PHE A 54 -2.216 -0.070 -5.811 1.00 0.00 H new ATOM 0 HA PHE A 54 -2.427 -2.849 -5.088 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -1.675 -1.848 -3.241 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -2.073 -0.254 -3.853 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -4.113 -3.181 -2.684 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -3.269 0.979 -2.302 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -5.878 -2.976 -0.996 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -5.030 1.179 -0.600 1.00 0.00 H new ATOM 0 HZ PHE A 54 -6.333 -0.798 0.051 1.00 0.00 H new ATOM 800 N THR A 55 -5.150 -1.049 -5.459 1.00 0.00 N ATOM 801 CA THR A 55 -6.594 -1.170 -5.558 1.00 0.00 C ATOM 802 C THR A 55 -6.971 -2.213 -6.596 1.00 0.00 C ATOM 803 O THR A 55 -7.803 -3.084 -6.339 1.00 0.00 O ATOM 804 CB THR A 55 -7.251 0.164 -5.884 1.00 0.00 C ATOM 805 OG1 THR A 55 -8.538 -0.036 -6.443 1.00 0.00 O ATOM 806 CG2 THR A 55 -6.462 1.018 -6.849 1.00 0.00 C ATOM 0 H THR A 55 -4.778 -0.124 -5.677 1.00 0.00 H new ATOM 0 HA THR A 55 -6.963 -1.491 -4.584 1.00 0.00 H new ATOM 0 HB THR A 55 -7.304 0.690 -4.931 1.00 0.00 H new ATOM 0 HG1 THR A 55 -8.946 0.832 -6.645 1.00 0.00 H new ATOM 0 HG21 THR A 55 -6.996 1.951 -7.030 1.00 0.00 H new ATOM 0 HG22 THR A 55 -5.483 1.237 -6.424 1.00 0.00 H new ATOM 0 HG23 THR A 55 -6.337 0.483 -7.790 1.00 0.00 H new ATOM 814 N HIS A 56 -6.337 -2.143 -7.763 1.00 0.00 N ATOM 815 CA HIS A 56 -6.599 -3.112 -8.818 1.00 0.00 C ATOM 816 C HIS A 56 -6.419 -4.523 -8.271 1.00 0.00 C ATOM 817 O HIS A 56 -7.024 -5.478 -8.757 1.00 0.00 O ATOM 818 CB HIS A 56 -5.652 -2.884 -9.997 1.00 0.00 C ATOM 819 CG HIS A 56 -6.030 -3.652 -11.226 1.00 0.00 C ATOM 820 ND1 HIS A 56 -5.131 -4.043 -12.193 1.00 0.00 N ATOM 821 CD2 HIS A 56 -7.242 -4.103 -11.636 1.00 0.00 C ATOM 822 CE1 HIS A 56 -5.810 -4.704 -13.141 1.00 0.00 C ATOM 823 NE2 HIS A 56 -7.095 -4.768 -12.849 1.00 0.00 N ATOM 0 H HIS A 56 -5.645 -1.432 -7.999 1.00 0.00 H new ATOM 0 HA HIS A 56 -7.624 -2.988 -9.167 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -5.631 -1.821 -10.235 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -4.641 -3.164 -9.700 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -8.173 -3.967 -11.105 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -5.364 -5.129 -14.028 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -7.829 -5.213 -13.399 1.00 0.00 H new ATOM 831 N LEU A 57 -5.576 -4.635 -7.247 1.00 0.00 N ATOM 832 CA LEU A 57 -5.297 -5.911 -6.609 1.00 0.00 C ATOM 833 C LEU A 57 -6.432 -6.325 -5.675 1.00 0.00 C ATOM 834 O LEU A 57 -6.798 -7.500 -5.627 1.00 0.00 O ATOM 835 CB LEU A 57 -3.981 -5.833 -5.832 1.00 0.00 C ATOM 836 CG LEU A 57 -3.270 -7.170 -5.626 1.00 0.00 C ATOM 837 CD1 LEU A 57 -1.766 -6.966 -5.531 1.00 0.00 C ATOM 838 CD2 LEU A 57 -3.796 -7.859 -4.377 1.00 0.00 C ATOM 0 H LEU A 57 -5.072 -3.847 -6.841 1.00 0.00 H new ATOM 0 HA LEU A 57 -5.211 -6.666 -7.390 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -3.306 -5.157 -6.358 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -4.179 -5.390 -4.856 1.00 0.00 H new ATOM 0 HG LEU A 57 -3.474 -7.808 -6.486 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -1.277 -7.929 -5.384 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -1.402 -6.510 -6.452 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -1.540 -6.312 -4.689 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -3.281 -8.810 -4.242 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.619 -7.224 -3.509 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -4.866 -8.038 -4.483 1.00 0.00 H new ATOM 850 N LYS A 58 -7.002 -5.367 -4.938 1.00 0.00 N ATOM 851 CA LYS A 58 -8.105 -5.691 -4.030 1.00 0.00 C ATOM 852 C LYS A 58 -9.452 -5.622 -4.748 1.00 0.00 C ATOM 853 O LYS A 58 -10.497 -5.867 -4.145 1.00 0.00 O ATOM 854 CB LYS A 58 -8.116 -4.779 -2.795 1.00 0.00 C ATOM 855 CG LYS A 58 -7.560 -3.390 -3.037 1.00 0.00 C ATOM 856 CD LYS A 58 -8.111 -2.387 -2.036 1.00 0.00 C ATOM 857 CE LYS A 58 -9.568 -2.059 -2.320 1.00 0.00 C ATOM 858 NZ LYS A 58 -10.411 -2.172 -1.099 1.00 0.00 N ATOM 0 H LYS A 58 -6.727 -4.385 -4.950 1.00 0.00 H new ATOM 0 HA LYS A 58 -7.944 -6.714 -3.691 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -9.141 -4.689 -2.434 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -7.539 -5.255 -2.002 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -6.473 -3.415 -2.967 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -7.807 -3.069 -4.049 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -8.018 -2.789 -1.027 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -7.518 -1.473 -2.071 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -9.641 -1.047 -2.719 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -9.949 -2.733 -3.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -11.255 -2.741 -1.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -9.866 -2.631 -0.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -10.702 -1.223 -0.789 1.00 0.00 H new ATOM 872 N ALA A 59 -9.426 -5.302 -6.043 1.00 0.00 N ATOM 873 CA ALA A 59 -10.644 -5.222 -6.836 1.00 0.00 C ATOM 874 C ALA A 59 -10.703 -6.369 -7.840 1.00 0.00 C ATOM 875 O ALA A 59 -11.781 -6.778 -8.271 1.00 0.00 O ATOM 876 CB ALA A 59 -10.724 -3.883 -7.553 1.00 0.00 C ATOM 0 H ALA A 59 -8.572 -5.095 -6.561 1.00 0.00 H new ATOM 0 HA ALA A 59 -11.499 -5.306 -6.165 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -11.641 -3.840 -8.141 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -10.725 -3.077 -6.819 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -9.864 -3.772 -8.213 1.00 0.00 H new ATOM 882 N LYS A 60 -9.530 -6.887 -8.204 1.00 0.00 N ATOM 883 CA LYS A 60 -9.439 -7.991 -9.151 1.00 0.00 C ATOM 884 C LYS A 60 -8.448 -9.042 -8.658 1.00 0.00 C ATOM 885 O LYS A 60 -8.719 -10.242 -8.718 1.00 0.00 O ATOM 886 CB LYS A 60 -9.013 -7.477 -10.528 1.00 0.00 C ATOM 887 CG LYS A 60 -10.179 -7.081 -11.417 1.00 0.00 C ATOM 888 CD LYS A 60 -10.778 -8.287 -12.121 1.00 0.00 C ATOM 889 CE LYS A 60 -9.739 -9.020 -12.953 1.00 0.00 C ATOM 890 NZ LYS A 60 -10.366 -9.945 -13.937 1.00 0.00 N ATOM 0 H LYS A 60 -8.630 -6.557 -7.855 1.00 0.00 H new ATOM 0 HA LYS A 60 -10.423 -8.452 -9.234 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -8.357 -6.616 -10.398 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -8.430 -8.249 -11.030 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -10.946 -6.591 -10.817 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -9.843 -6.356 -12.158 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -11.200 -8.968 -11.382 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -11.598 -7.965 -12.763 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -9.119 -8.295 -13.481 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -9.079 -9.584 -12.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -9.623 -10.425 -14.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -10.937 -10.653 -13.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -10.976 -9.404 -14.582 1.00 0.00 H new ATOM 904 N GLY A 61 -7.301 -8.582 -8.167 1.00 0.00 N ATOM 905 CA GLY A 61 -6.288 -9.493 -7.667 1.00 0.00 C ATOM 906 C GLY A 61 -6.770 -10.300 -6.476 1.00 0.00 C ATOM 907 O GLY A 61 -7.609 -11.189 -6.622 1.00 0.00 O ATOM 0 H GLY A 61 -7.055 -7.594 -8.107 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -5.989 -10.172 -8.465 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -5.402 -8.925 -7.383 1.00 0.00 H new ATOM 911 N GLU A 62 -6.241 -9.992 -5.296 1.00 0.00 N ATOM 912 CA GLU A 62 -6.628 -10.699 -4.082 1.00 0.00 C ATOM 913 C GLU A 62 -5.973 -10.086 -2.844 1.00 0.00 C ATOM 914 O GLU A 62 -4.773 -9.815 -2.832 1.00 0.00 O ATOM 915 CB GLU A 62 -6.252 -12.178 -4.189 1.00 0.00 C ATOM 916 CG GLU A 62 -4.754 -12.432 -4.122 1.00 0.00 C ATOM 917 CD GLU A 62 -4.409 -13.906 -4.190 1.00 0.00 C ATOM 918 OE1 GLU A 62 -4.480 -14.481 -5.296 1.00 0.00 O ATOM 919 OE2 GLU A 62 -4.066 -14.484 -3.138 1.00 0.00 O ATOM 0 H GLU A 62 -5.545 -9.260 -5.156 1.00 0.00 H new ATOM 0 HA GLU A 62 -7.709 -10.606 -3.975 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -6.742 -12.728 -3.385 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -6.638 -12.575 -5.128 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -4.264 -11.910 -4.943 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -4.359 -12.013 -3.197 1.00 0.00 H new ATOM 926 N ILE A 63 -6.775 -9.885 -1.805 1.00 0.00 N ATOM 927 CA ILE A 63 -6.293 -9.319 -0.550 1.00 0.00 C ATOM 928 C ILE A 63 -7.124 -9.844 0.614 1.00 0.00 C ATOM 929 O ILE A 63 -8.353 -9.864 0.549 1.00 0.00 O ATOM 930 CB ILE A 63 -6.353 -7.769 -0.558 1.00 0.00 C ATOM 931 CG1 ILE A 63 -5.348 -7.212 -1.569 1.00 0.00 C ATOM 932 CG2 ILE A 63 -6.090 -7.190 0.836 1.00 0.00 C ATOM 933 CD1 ILE A 63 -5.199 -5.707 -1.516 1.00 0.00 C ATOM 0 H ILE A 63 -7.770 -10.108 -1.807 1.00 0.00 H new ATOM 0 HA ILE A 63 -5.252 -9.622 -0.435 1.00 0.00 H new ATOM 0 HB ILE A 63 -7.359 -7.470 -0.853 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -4.375 -7.671 -1.391 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -5.658 -7.502 -2.573 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -6.140 -6.102 0.793 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -6.843 -7.561 1.532 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -5.100 -7.495 1.176 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -4.470 -5.387 -2.261 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -6.161 -5.239 -1.725 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -4.858 -5.410 -0.524 1.00 0.00 H new ATOM 945 N PRO A 64 -6.469 -10.258 1.705 1.00 0.00 N ATOM 946 CA PRO A 64 -7.158 -10.756 2.879 1.00 0.00 C ATOM 947 C PRO A 64 -7.527 -9.615 3.822 1.00 0.00 C ATOM 948 O PRO A 64 -6.903 -8.555 3.804 1.00 0.00 O ATOM 949 CB PRO A 64 -6.120 -11.681 3.495 1.00 0.00 C ATOM 950 CG PRO A 64 -4.814 -11.023 3.190 1.00 0.00 C ATOM 951 CD PRO A 64 -5.006 -10.260 1.898 1.00 0.00 C ATOM 0 HA PRO A 64 -8.102 -11.254 2.659 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -6.270 -11.789 4.569 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -6.172 -12.681 3.064 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -4.521 -10.351 3.997 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -4.021 -11.764 3.088 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -4.610 -9.247 1.969 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -4.493 -10.745 1.067 1.00 0.00 H new ATOM 959 N GLU A 65 -8.555 -9.832 4.623 1.00 0.00 N ATOM 960 CA GLU A 65 -9.034 -8.821 5.557 1.00 0.00 C ATOM 961 C GLU A 65 -7.970 -8.423 6.574 1.00 0.00 C ATOM 962 O GLU A 65 -7.984 -7.307 7.091 1.00 0.00 O ATOM 963 CB GLU A 65 -10.265 -9.346 6.272 1.00 0.00 C ATOM 964 CG GLU A 65 -10.783 -8.423 7.365 1.00 0.00 C ATOM 965 CD GLU A 65 -12.015 -8.974 8.057 1.00 0.00 C ATOM 966 OE1 GLU A 65 -12.862 -9.579 7.368 1.00 0.00 O ATOM 967 OE2 GLU A 65 -12.131 -8.799 9.288 1.00 0.00 O ATOM 0 H GLU A 65 -9.080 -10.706 4.647 1.00 0.00 H new ATOM 0 HA GLU A 65 -9.281 -7.926 4.986 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -11.057 -9.507 5.541 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -10.033 -10.317 6.710 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -9.997 -8.263 8.103 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -11.018 -7.450 6.933 1.00 0.00 H new ATOM 974 N VAL A 66 -7.046 -9.334 6.863 1.00 0.00 N ATOM 975 CA VAL A 66 -5.975 -9.053 7.820 1.00 0.00 C ATOM 976 C VAL A 66 -5.319 -7.716 7.487 1.00 0.00 C ATOM 977 O VAL A 66 -4.834 -7.003 8.366 1.00 0.00 O ATOM 978 CB VAL A 66 -4.914 -10.177 7.814 1.00 0.00 C ATOM 979 CG1 VAL A 66 -4.466 -10.475 6.399 1.00 0.00 C ATOM 980 CG2 VAL A 66 -3.715 -9.825 8.679 1.00 0.00 C ATOM 0 H VAL A 66 -7.015 -10.267 6.453 1.00 0.00 H new ATOM 0 HA VAL A 66 -6.413 -9.004 8.817 1.00 0.00 H new ATOM 0 HB VAL A 66 -5.380 -11.067 8.237 1.00 0.00 H new ATOM 0 HG11 VAL A 66 -3.719 -11.269 6.413 1.00 0.00 H new ATOM 0 HG12 VAL A 66 -5.323 -10.794 5.806 1.00 0.00 H new ATOM 0 HG13 VAL A 66 -4.033 -9.577 5.958 1.00 0.00 H new ATOM 0 HG21 VAL A 66 -2.992 -10.640 8.648 1.00 0.00 H new ATOM 0 HG22 VAL A 66 -3.250 -8.914 8.303 1.00 0.00 H new ATOM 0 HG23 VAL A 66 -4.042 -9.668 9.707 1.00 0.00 H new ATOM 990 N ALA A 67 -5.329 -7.392 6.202 1.00 0.00 N ATOM 991 CA ALA A 67 -4.764 -6.149 5.703 1.00 0.00 C ATOM 992 C ALA A 67 -5.712 -4.980 5.958 1.00 0.00 C ATOM 993 O ALA A 67 -5.282 -3.889 6.333 1.00 0.00 O ATOM 994 CB ALA A 67 -4.491 -6.289 4.221 1.00 0.00 C ATOM 0 H ALA A 67 -5.730 -7.985 5.476 1.00 0.00 H new ATOM 0 HA ALA A 67 -3.832 -5.945 6.230 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -4.067 -5.360 3.840 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -3.786 -7.104 4.056 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -5.423 -6.504 3.698 1.00 0.00 H new ATOM 1000 N PHE A 68 -7.006 -5.222 5.745 1.00 0.00 N ATOM 1001 CA PHE A 68 -8.029 -4.198 5.950 1.00 0.00 C ATOM 1002 C PHE A 68 -8.477 -4.151 7.410 1.00 0.00 C ATOM 1003 O PHE A 68 -9.674 -4.162 7.699 1.00 0.00 O ATOM 1004 CB PHE A 68 -9.248 -4.466 5.060 1.00 0.00 C ATOM 1005 CG PHE A 68 -8.949 -4.545 3.603 1.00 0.00 C ATOM 1006 CD1 PHE A 68 -8.822 -3.397 2.848 1.00 0.00 C ATOM 1007 CD2 PHE A 68 -8.818 -5.771 2.984 1.00 0.00 C ATOM 1008 CE1 PHE A 68 -8.562 -3.469 1.499 1.00 0.00 C ATOM 1009 CE2 PHE A 68 -8.563 -5.853 1.636 1.00 0.00 C ATOM 1010 CZ PHE A 68 -8.432 -4.700 0.888 1.00 0.00 C ATOM 0 H PHE A 68 -7.370 -6.121 5.430 1.00 0.00 H new ATOM 0 HA PHE A 68 -7.587 -3.238 5.683 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -9.711 -5.402 5.373 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -9.982 -3.677 5.224 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -8.928 -2.432 3.321 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -8.917 -6.676 3.565 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -8.460 -2.564 0.919 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -8.465 -6.819 1.162 1.00 0.00 H new ATOM 0 HZ PHE A 68 -8.229 -4.761 -0.171 1.00 0.00 H new ATOM 1020 N MET A 69 -7.518 -4.100 8.329 1.00 0.00 N ATOM 1021 CA MET A 69 -7.830 -4.054 9.754 1.00 0.00 C ATOM 1022 C MET A 69 -8.657 -5.266 10.168 1.00 0.00 C ATOM 1023 O MET A 69 -9.862 -5.321 9.922 1.00 0.00 O ATOM 1024 CB MET A 69 -8.585 -2.766 10.090 1.00 0.00 C ATOM 1025 CG MET A 69 -8.980 -2.658 11.553 1.00 0.00 C ATOM 1026 SD MET A 69 -7.846 -1.630 12.505 1.00 0.00 S ATOM 1027 CE MET A 69 -8.262 -0.002 11.884 1.00 0.00 C ATOM 0 H MET A 69 -6.521 -4.089 8.114 1.00 0.00 H new ATOM 0 HA MET A 69 -6.891 -4.071 10.308 1.00 0.00 H new ATOM 0 HB2 MET A 69 -7.963 -1.911 9.826 1.00 0.00 H new ATOM 0 HB3 MET A 69 -9.483 -2.710 9.475 1.00 0.00 H new ATOM 0 HG2 MET A 69 -9.986 -2.244 11.624 1.00 0.00 H new ATOM 0 HG3 MET A 69 -9.014 -3.656 11.991 1.00 0.00 H new ATOM 0 HE1 MET A 69 -7.911 0.755 12.585 1.00 0.00 H new ATOM 0 HE2 MET A 69 -7.785 0.151 10.916 1.00 0.00 H new ATOM 0 HE3 MET A 69 -9.343 0.080 11.772 1.00 0.00 H new ATOM 1037 N LYS A 70 -8.001 -6.237 10.796 1.00 0.00 N ATOM 1038 CA LYS A 70 -8.676 -7.451 11.242 1.00 0.00 C ATOM 1039 C LYS A 70 -8.449 -7.683 12.732 1.00 0.00 C ATOM 1040 O LYS A 70 -7.276 -7.831 13.135 1.00 0.00 O ATOM 1041 CB LYS A 70 -8.178 -8.656 10.443 1.00 0.00 C ATOM 1042 CG LYS A 70 -9.030 -9.901 10.622 1.00 0.00 C ATOM 1043 CD LYS A 70 -8.366 -11.123 10.006 1.00 0.00 C ATOM 1044 CE LYS A 70 -8.400 -11.069 8.487 1.00 0.00 C ATOM 1045 NZ LYS A 70 -9.294 -12.111 7.912 1.00 0.00 N ATOM 1046 OXT LYS A 70 -9.446 -7.714 13.484 1.00 0.00 O ATOM 0 H LYS A 70 -7.004 -6.207 11.007 1.00 0.00 H new ATOM 0 HA LYS A 70 -9.746 -7.328 11.072 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -8.151 -8.394 9.385 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -7.154 -8.881 10.742 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -9.203 -10.076 11.684 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -10.006 -9.745 10.162 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -7.332 -11.187 10.346 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -8.871 -12.025 10.350 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -8.739 -10.084 8.167 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -7.391 -11.202 8.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -9.089 -12.224 6.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -9.133 -13.015 8.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -10.286 -11.823 8.034 1.00 0.00 H new