USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 308 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 20 MET CE :methyl 170:sc= 0 (180deg=0) USER MOD Set 1.2: A 48 GLN :FLIP amide:sc= -0.583 F(o=-1.6,f=-0.58) USER MOD Single : A 13 SER OG : rot 160:sc= -5.83! USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN :FLIP amide:sc= -0.474 F(o=-3.1,f=-0.47) USER MOD Single : A 17 MET CE :methyl 143:sc= -22.4! (180deg=-26.2!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -0.0134 K(o=-0.013,f=-1.3) USER MOD Single : A 35 THR OG1 : rot -62:sc= -6.19! USER MOD Single : A 36 LYS NZ :NH3+ -137:sc= 0 (180deg=-0.0314) USER MOD Single : A 37 ASN : amide:sc= -0.473 X(o=-0.47,f=-0.69) USER MOD Single : A 38 TYR OH : rot 165:sc= -0.0315 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N LEU A 10 7.050 4.032 1.975 1.00 0.00 N ATOM 125 CA LEU A 10 6.035 3.373 1.108 1.00 0.00 C ATOM 126 C LEU A 10 6.643 2.093 0.546 1.00 0.00 C ATOM 127 O LEU A 10 6.074 1.024 0.641 1.00 0.00 O ATOM 128 CB LEU A 10 5.741 4.376 -0.014 1.00 0.00 C ATOM 129 CG LEU A 10 5.145 3.644 -1.220 1.00 0.00 C ATOM 130 CD1 LEU A 10 4.027 4.491 -1.830 1.00 0.00 C ATOM 131 CD2 LEU A 10 6.238 3.415 -2.267 1.00 0.00 C ATOM 0 HA LEU A 10 5.121 3.109 1.640 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.047 5.138 0.340 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.657 4.889 -0.305 1.00 0.00 H new ATOM 0 HG LEU A 10 4.740 2.684 -0.899 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.603 3.970 -2.688 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.249 4.657 -1.085 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.432 5.451 -2.152 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.815 2.894 -3.126 1.00 0.00 H new ATOM 0 HD22 LEU A 10 6.642 4.375 -2.588 1.00 0.00 H new ATOM 0 HD23 LEU A 10 7.036 2.812 -1.834 1.00 0.00 H new ATOM 143 N ILE A 11 7.815 2.193 -0.018 1.00 0.00 N ATOM 144 CA ILE A 11 8.476 0.982 -0.559 1.00 0.00 C ATOM 145 C ILE A 11 8.440 -0.100 0.522 1.00 0.00 C ATOM 146 O ILE A 11 8.220 -1.263 0.248 1.00 0.00 O ATOM 147 CB ILE A 11 9.909 1.443 -0.898 1.00 0.00 C ATOM 148 CG1 ILE A 11 10.122 1.344 -2.411 1.00 0.00 C ATOM 149 CG2 ILE A 11 10.956 0.577 -0.186 1.00 0.00 C ATOM 150 CD1 ILE A 11 9.831 -0.084 -2.875 1.00 0.00 C ATOM 0 H ILE A 11 8.339 3.061 -0.126 1.00 0.00 H new ATOM 0 HA ILE A 11 8.000 0.558 -1.443 1.00 0.00 H new ATOM 0 HB ILE A 11 10.028 2.473 -0.560 1.00 0.00 H new ATOM 0 HG12 ILE A 11 9.468 2.046 -2.928 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.146 1.618 -2.663 1.00 0.00 H new ATOM 0 HG21 ILE A 11 11.955 0.927 -0.445 1.00 0.00 H new ATOM 0 HG22 ILE A 11 10.815 0.649 0.892 1.00 0.00 H new ATOM 0 HG23 ILE A 11 10.843 -0.461 -0.498 1.00 0.00 H new ATOM 0 HD11 ILE A 11 9.983 -0.155 -3.952 1.00 0.00 H new ATOM 0 HD12 ILE A 11 10.504 -0.776 -2.368 1.00 0.00 H new ATOM 0 HD13 ILE A 11 8.799 -0.341 -2.636 1.00 0.00 H new ATOM 162 N GLU A 12 8.631 0.286 1.755 1.00 0.00 N ATOM 163 CA GLU A 12 8.582 -0.702 2.855 1.00 0.00 C ATOM 164 C GLU A 12 7.204 -1.355 2.883 1.00 0.00 C ATOM 165 O GLU A 12 7.075 -2.559 2.779 1.00 0.00 O ATOM 166 CB GLU A 12 8.828 0.094 4.125 1.00 0.00 C ATOM 167 CG GLU A 12 9.999 -0.516 4.896 1.00 0.00 C ATOM 168 CD GLU A 12 9.466 -1.282 6.108 1.00 0.00 C ATOM 169 OE1 GLU A 12 8.265 -1.485 6.175 1.00 0.00 O ATOM 170 OE2 GLU A 12 10.269 -1.654 6.949 1.00 0.00 O ATOM 0 H GLU A 12 8.819 1.247 2.042 1.00 0.00 H new ATOM 0 HA GLU A 12 9.319 -1.497 2.740 1.00 0.00 H new ATOM 0 HB2 GLU A 12 9.044 1.133 3.878 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.932 0.094 4.745 1.00 0.00 H new ATOM 0 HG2 GLU A 12 10.565 -1.186 4.249 1.00 0.00 H new ATOM 0 HG3 GLU A 12 10.683 0.268 5.220 1.00 0.00 H new ATOM 177 N SER A 13 6.165 -0.571 3.002 1.00 0.00 N ATOM 178 CA SER A 13 4.809 -1.151 3.011 1.00 0.00 C ATOM 179 C SER A 13 4.552 -1.823 1.665 1.00 0.00 C ATOM 180 O SER A 13 3.893 -2.841 1.583 1.00 0.00 O ATOM 181 CB SER A 13 3.880 0.042 3.228 1.00 0.00 C ATOM 182 OG SER A 13 2.640 -0.412 3.750 1.00 0.00 O ATOM 0 H SER A 13 6.206 0.444 3.093 1.00 0.00 H new ATOM 0 HA SER A 13 4.662 -1.908 3.781 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.338 0.753 3.916 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.720 0.568 2.287 1.00 0.00 H new ATOM 0 HG SER A 13 2.175 0.334 4.183 1.00 0.00 H new ATOM 188 N LEU A 14 5.099 -1.280 0.612 1.00 0.00 N ATOM 189 CA LEU A 14 4.916 -1.911 -0.720 1.00 0.00 C ATOM 190 C LEU A 14 5.735 -3.196 -0.763 1.00 0.00 C ATOM 191 O LEU A 14 5.389 -4.149 -1.433 1.00 0.00 O ATOM 192 CB LEU A 14 5.447 -0.898 -1.724 1.00 0.00 C ATOM 193 CG LEU A 14 4.380 -0.665 -2.788 1.00 0.00 C ATOM 194 CD1 LEU A 14 4.427 0.790 -3.241 1.00 0.00 C ATOM 195 CD2 LEU A 14 4.641 -1.587 -3.978 1.00 0.00 C ATOM 0 H LEU A 14 5.662 -0.430 0.619 1.00 0.00 H new ATOM 0 HA LEU A 14 3.878 -2.166 -0.935 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.693 0.038 -1.223 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.365 -1.265 -2.183 1.00 0.00 H new ATOM 0 HG LEU A 14 3.395 -0.881 -2.375 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.665 0.959 -4.002 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.240 1.443 -2.388 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.410 1.010 -3.657 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.879 -1.422 -4.740 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.625 -1.372 -4.396 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.606 -2.625 -3.648 1.00 0.00 H new ATOM 207 N SER A 15 6.819 -3.228 -0.036 1.00 0.00 N ATOM 208 CA SER A 15 7.665 -4.441 -0.011 1.00 0.00 C ATOM 209 C SER A 15 6.876 -5.609 0.579 1.00 0.00 C ATOM 210 O SER A 15 6.913 -6.712 0.072 1.00 0.00 O ATOM 211 CB SER A 15 8.851 -4.083 0.884 1.00 0.00 C ATOM 212 OG SER A 15 9.788 -5.153 0.873 1.00 0.00 O ATOM 0 H SER A 15 7.152 -2.457 0.543 1.00 0.00 H new ATOM 0 HA SER A 15 7.991 -4.743 -1.006 1.00 0.00 H new ATOM 0 HB2 SER A 15 9.324 -3.167 0.531 1.00 0.00 H new ATOM 0 HB3 SER A 15 8.509 -3.894 1.902 1.00 0.00 H new ATOM 0 HG SER A 15 10.551 -4.926 1.445 1.00 0.00 H new ATOM 218 N GLN A 16 6.155 -5.380 1.647 1.00 0.00 N ATOM 219 CA GLN A 16 5.373 -6.480 2.250 1.00 0.00 C ATOM 220 C GLN A 16 4.287 -6.936 1.279 1.00 0.00 C ATOM 221 O GLN A 16 3.852 -8.069 1.306 1.00 0.00 O ATOM 222 CB GLN A 16 4.792 -5.873 3.535 1.00 0.00 C ATOM 223 CG GLN A 16 3.434 -5.219 3.260 1.00 0.00 C ATOM 224 CD GLN A 16 2.315 -6.197 3.622 1.00 0.00 C ATOM 225 OE1 GLN A 16 1.654 -6.794 2.668 1.00 0.00 O flip ATOM 226 NE2 GLN A 16 2.040 -6.420 4.784 1.00 0.00 N flip ATOM 0 H GLN A 16 6.079 -4.479 2.120 1.00 0.00 H new ATOM 0 HA GLN A 16 5.966 -7.368 2.469 1.00 0.00 H new ATOM 0 HB2 GLN A 16 4.680 -6.650 4.292 1.00 0.00 H new ATOM 0 HB3 GLN A 16 5.483 -5.132 3.938 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.334 -4.304 3.843 1.00 0.00 H new ATOM 0 HG3 GLN A 16 3.360 -4.937 2.210 1.00 0.00 H new ATOM 0 HE21 GLN A 16 2.557 -5.953 5.529 1.00 0.00 H new ATOM 0 HE22 GLN A 16 1.292 -7.074 5.015 1.00 0.00 H new ATOM 235 N MET A 17 3.863 -6.069 0.407 1.00 0.00 N ATOM 236 CA MET A 17 2.833 -6.457 -0.574 1.00 0.00 C ATOM 237 C MET A 17 3.491 -7.291 -1.667 1.00 0.00 C ATOM 238 O MET A 17 2.848 -8.058 -2.355 1.00 0.00 O ATOM 239 CB MET A 17 2.321 -5.131 -1.112 1.00 0.00 C ATOM 240 CG MET A 17 1.521 -4.434 -0.015 1.00 0.00 C ATOM 241 SD MET A 17 0.823 -2.898 -0.657 1.00 0.00 S ATOM 242 CE MET A 17 -0.882 -3.214 -0.139 1.00 0.00 C ATOM 0 H MET A 17 4.191 -5.106 0.336 1.00 0.00 H new ATOM 0 HA MET A 17 2.023 -7.058 -0.160 1.00 0.00 H new ATOM 0 HB2 MET A 17 3.155 -4.504 -1.428 1.00 0.00 H new ATOM 0 HB3 MET A 17 1.696 -5.295 -1.989 1.00 0.00 H new ATOM 0 HG2 MET A 17 0.724 -5.088 0.339 1.00 0.00 H new ATOM 0 HG3 MET A 17 2.164 -4.224 0.840 1.00 0.00 H new ATOM 0 HE1 MET A 17 -1.343 -2.281 0.185 1.00 0.00 H new ATOM 0 HE2 MET A 17 -1.446 -3.625 -0.976 1.00 0.00 H new ATOM 0 HE3 MET A 17 -0.886 -3.926 0.686 1.00 0.00 H new ATOM 252 N LEU A 18 4.783 -7.162 -1.810 1.00 0.00 N ATOM 253 CA LEU A 18 5.495 -7.966 -2.834 1.00 0.00 C ATOM 254 C LEU A 18 5.434 -9.433 -2.432 1.00 0.00 C ATOM 255 O LEU A 18 5.487 -10.324 -3.256 1.00 0.00 O ATOM 256 CB LEU A 18 6.937 -7.454 -2.824 1.00 0.00 C ATOM 257 CG LEU A 18 7.726 -8.127 -3.948 1.00 0.00 C ATOM 258 CD1 LEU A 18 7.763 -7.207 -5.169 1.00 0.00 C ATOM 259 CD2 LEU A 18 9.155 -8.399 -3.473 1.00 0.00 C ATOM 0 H LEU A 18 5.371 -6.535 -1.261 1.00 0.00 H new ATOM 0 HA LEU A 18 5.058 -7.876 -3.828 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.951 -6.372 -2.953 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.403 -7.666 -1.861 1.00 0.00 H new ATOM 0 HG LEU A 18 7.245 -9.067 -4.217 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.326 -7.687 -5.970 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.746 -7.011 -5.508 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.244 -6.266 -4.901 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.719 -8.879 -4.273 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.635 -7.458 -3.205 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.130 -9.055 -2.603 1.00 0.00 H new ATOM 271 N SER A 19 5.307 -9.684 -1.160 1.00 0.00 N ATOM 272 CA SER A 19 5.223 -11.093 -0.686 1.00 0.00 C ATOM 273 C SER A 19 3.775 -11.433 -0.325 1.00 0.00 C ATOM 274 O SER A 19 3.500 -12.022 0.702 1.00 0.00 O ATOM 275 CB SER A 19 6.118 -11.150 0.552 1.00 0.00 C ATOM 276 OG SER A 19 7.238 -10.297 0.362 1.00 0.00 O ATOM 0 H SER A 19 5.258 -8.975 -0.428 1.00 0.00 H new ATOM 0 HA SER A 19 5.540 -11.809 -1.444 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.557 -10.842 1.435 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.451 -12.173 0.727 1.00 0.00 H new ATOM 0 HG SER A 19 7.813 -10.330 1.155 1.00 0.00 H new ATOM 282 N MET A 20 2.845 -11.060 -1.163 1.00 0.00 N ATOM 283 CA MET A 20 1.413 -11.353 -0.872 1.00 0.00 C ATOM 284 C MET A 20 0.691 -11.844 -2.121 1.00 0.00 C ATOM 285 O MET A 20 0.145 -12.929 -2.159 1.00 0.00 O ATOM 286 CB MET A 20 0.830 -10.024 -0.413 1.00 0.00 C ATOM 287 CG MET A 20 -0.355 -10.267 0.525 1.00 0.00 C ATOM 288 SD MET A 20 0.181 -11.247 1.952 1.00 0.00 S ATOM 289 CE MET A 20 -0.991 -12.610 1.744 1.00 0.00 C ATOM 0 H MET A 20 3.016 -10.564 -2.038 1.00 0.00 H new ATOM 0 HA MET A 20 1.304 -12.138 -0.123 1.00 0.00 H new ATOM 0 HB2 MET A 20 1.595 -9.439 0.098 1.00 0.00 H new ATOM 0 HB3 MET A 20 0.507 -9.442 -1.276 1.00 0.00 H new ATOM 0 HG2 MET A 20 -0.766 -9.315 0.860 1.00 0.00 H new ATOM 0 HG3 MET A 20 -1.151 -10.788 -0.007 1.00 0.00 H new ATOM 0 HE1 MET A 20 -0.724 -13.425 2.417 1.00 0.00 H new ATOM 0 HE2 MET A 20 -1.998 -12.263 1.976 1.00 0.00 H new ATOM 0 HE3 MET A 20 -0.958 -12.965 0.714 1.00 0.00 H new ATOM 299 N GLY A 21 0.661 -11.031 -3.121 1.00 0.00 N ATOM 300 CA GLY A 21 -0.044 -11.388 -4.369 1.00 0.00 C ATOM 301 C GLY A 21 -1.017 -10.263 -4.645 1.00 0.00 C ATOM 302 O GLY A 21 -2.180 -10.463 -4.932 1.00 0.00 O ATOM 0 H GLY A 21 1.105 -10.113 -3.129 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.660 -11.504 -5.193 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.568 -12.338 -4.261 1.00 0.00 H new ATOM 306 N PHE A 22 -0.535 -9.073 -4.492 1.00 0.00 N ATOM 307 CA PHE A 22 -1.384 -7.883 -4.662 1.00 0.00 C ATOM 308 C PHE A 22 -1.440 -7.406 -6.105 1.00 0.00 C ATOM 309 O PHE A 22 -0.598 -7.711 -6.927 1.00 0.00 O ATOM 310 CB PHE A 22 -0.716 -6.847 -3.768 1.00 0.00 C ATOM 311 CG PHE A 22 -1.145 -7.066 -2.342 1.00 0.00 C ATOM 312 CD1 PHE A 22 -1.832 -8.234 -1.978 1.00 0.00 C ATOM 313 CD2 PHE A 22 -0.875 -6.088 -1.389 1.00 0.00 C ATOM 314 CE1 PHE A 22 -2.253 -8.414 -0.661 1.00 0.00 C ATOM 315 CE2 PHE A 22 -1.291 -6.270 -0.068 1.00 0.00 C ATOM 316 CZ PHE A 22 -1.983 -7.435 0.295 1.00 0.00 C ATOM 0 H PHE A 22 0.436 -8.873 -4.250 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.424 -8.080 -4.400 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.368 -6.925 -3.849 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.988 -5.842 -4.091 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.035 -8.994 -2.718 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.345 -5.190 -1.670 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.787 -9.310 -0.382 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.080 -5.514 0.674 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.307 -7.574 1.316 1.00 0.00 H new ATOM 326 N SER A 23 -2.454 -6.653 -6.395 1.00 0.00 N ATOM 327 CA SER A 23 -2.653 -6.115 -7.757 1.00 0.00 C ATOM 328 C SER A 23 -2.155 -4.671 -7.841 1.00 0.00 C ATOM 329 O SER A 23 -1.165 -4.304 -7.241 1.00 0.00 O ATOM 330 CB SER A 23 -4.163 -6.156 -7.965 1.00 0.00 C ATOM 331 OG SER A 23 -4.448 -6.560 -9.298 1.00 0.00 O ATOM 0 H SER A 23 -3.173 -6.381 -5.724 1.00 0.00 H new ATOM 0 HA SER A 23 -2.107 -6.685 -8.509 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.619 -6.849 -7.258 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.594 -5.174 -7.771 1.00 0.00 H new ATOM 0 HG SER A 23 -5.419 -6.588 -9.431 1.00 0.00 H new ATOM 337 N ASP A 24 -2.851 -3.851 -8.578 1.00 0.00 N ATOM 338 CA ASP A 24 -2.447 -2.426 -8.707 1.00 0.00 C ATOM 339 C ASP A 24 -3.617 -1.611 -9.263 1.00 0.00 C ATOM 340 O ASP A 24 -3.430 -0.645 -9.973 1.00 0.00 O ATOM 341 CB ASP A 24 -1.274 -2.430 -9.686 1.00 0.00 C ATOM 342 CG ASP A 24 -0.378 -1.220 -9.417 1.00 0.00 C ATOM 343 OD1 ASP A 24 -0.648 -0.510 -8.463 1.00 0.00 O ATOM 344 OD2 ASP A 24 0.563 -1.024 -10.168 1.00 0.00 O ATOM 0 H ASP A 24 -3.688 -4.110 -9.100 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.168 -1.980 -7.752 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -0.701 -3.351 -9.579 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -1.643 -2.402 -10.711 1.00 0.00 H new ATOM 349 N GLU A 25 -4.825 -1.996 -8.943 1.00 0.00 N ATOM 350 CA GLU A 25 -6.007 -1.241 -9.451 1.00 0.00 C ATOM 351 C GLU A 25 -5.754 0.260 -9.312 1.00 0.00 C ATOM 352 O GLU A 25 -5.257 0.720 -8.303 1.00 0.00 O ATOM 353 CB GLU A 25 -7.172 -1.674 -8.560 1.00 0.00 C ATOM 354 CG GLU A 25 -8.226 -2.389 -9.409 1.00 0.00 C ATOM 355 CD GLU A 25 -8.569 -1.532 -10.628 1.00 0.00 C ATOM 356 OE1 GLU A 25 -9.000 -0.408 -10.435 1.00 0.00 O ATOM 357 OE2 GLU A 25 -8.395 -2.016 -11.735 1.00 0.00 O ATOM 0 H GLU A 25 -5.043 -2.799 -8.353 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.210 -1.441 -10.503 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -6.814 -2.336 -7.772 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -7.612 -0.805 -8.071 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.852 -3.361 -9.729 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -9.122 -2.572 -8.816 1.00 0.00 H new ATOM 364 N GLY A 26 -6.076 1.029 -10.316 1.00 0.00 N ATOM 365 CA GLY A 26 -5.828 2.494 -10.224 1.00 0.00 C ATOM 366 C GLY A 26 -4.416 2.711 -9.683 1.00 0.00 C ATOM 367 O GLY A 26 -4.117 3.715 -9.069 1.00 0.00 O ATOM 0 H GLY A 26 -6.496 0.709 -11.189 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.934 2.959 -11.204 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.562 2.962 -9.568 1.00 0.00 H new ATOM 371 N GLY A 27 -3.548 1.761 -9.908 1.00 0.00 N ATOM 372 CA GLY A 27 -2.154 1.882 -9.413 1.00 0.00 C ATOM 373 C GLY A 27 -2.163 2.193 -7.916 1.00 0.00 C ATOM 374 O GLY A 27 -1.547 3.141 -7.471 1.00 0.00 O ATOM 0 H GLY A 27 -3.751 0.901 -10.418 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.611 0.956 -9.598 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.633 2.671 -9.955 1.00 0.00 H new ATOM 378 N TRP A 28 -2.859 1.413 -7.127 1.00 0.00 N ATOM 379 CA TRP A 28 -2.896 1.692 -5.674 1.00 0.00 C ATOM 380 C TRP A 28 -1.635 1.171 -4.987 1.00 0.00 C ATOM 381 O TRP A 28 -1.177 1.745 -4.023 1.00 0.00 O ATOM 382 CB TRP A 28 -4.152 0.992 -5.162 1.00 0.00 C ATOM 383 CG TRP A 28 -4.046 -0.487 -5.282 1.00 0.00 C ATOM 384 CD1 TRP A 28 -4.761 -1.234 -6.136 1.00 0.00 C ATOM 385 CD2 TRP A 28 -3.234 -1.405 -4.521 1.00 0.00 C ATOM 386 NE1 TRP A 28 -4.421 -2.567 -5.963 1.00 0.00 N ATOM 387 CE2 TRP A 28 -3.484 -2.719 -4.976 1.00 0.00 C ATOM 388 CE3 TRP A 28 -2.310 -1.228 -3.500 1.00 0.00 C ATOM 389 CZ2 TRP A 28 -2.839 -3.816 -4.426 1.00 0.00 C ATOM 390 CZ3 TRP A 28 -1.665 -2.315 -2.943 1.00 0.00 C ATOM 391 CH2 TRP A 28 -1.921 -3.614 -3.397 1.00 0.00 C ATOM 0 H TRP A 28 -3.397 0.602 -7.431 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.926 2.761 -5.461 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.319 1.261 -4.119 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.018 1.341 -5.724 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -5.485 -0.858 -6.844 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -4.818 -3.336 -6.502 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -2.094 -0.233 -3.139 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.045 -4.812 -4.789 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -0.953 -2.160 -2.146 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -1.410 -4.455 -2.952 1.00 0.00 H new ATOM 402 N LEU A 29 -1.045 0.114 -5.470 1.00 0.00 N ATOM 403 CA LEU A 29 0.195 -0.375 -4.814 1.00 0.00 C ATOM 404 C LEU A 29 1.109 0.824 -4.538 1.00 0.00 C ATOM 405 O LEU A 29 1.883 0.832 -3.602 1.00 0.00 O ATOM 406 CB LEU A 29 0.825 -1.338 -5.821 1.00 0.00 C ATOM 407 CG LEU A 29 0.733 -2.768 -5.281 1.00 0.00 C ATOM 408 CD1 LEU A 29 1.548 -3.708 -6.170 1.00 0.00 C ATOM 409 CD2 LEU A 29 1.287 -2.815 -3.856 1.00 0.00 C ATOM 0 H LEU A 29 -1.362 -0.424 -6.277 1.00 0.00 H new ATOM 0 HA LEU A 29 0.015 -0.874 -3.862 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.312 -1.266 -6.780 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.867 -1.069 -5.995 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.310 -3.083 -5.278 1.00 0.00 H new ATOM 0 HD11 LEU A 29 1.480 -4.725 -5.783 1.00 0.00 H new ATOM 0 HD12 LEU A 29 1.155 -3.680 -7.186 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.591 -3.391 -6.176 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.221 -3.833 -3.473 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.329 -2.496 -3.860 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.706 -2.149 -3.218 1.00 0.00 H new ATOM 421 N THR A 30 0.996 1.849 -5.344 1.00 0.00 N ATOM 422 CA THR A 30 1.825 3.074 -5.139 1.00 0.00 C ATOM 423 C THR A 30 0.991 4.193 -4.490 1.00 0.00 C ATOM 424 O THR A 30 1.455 4.895 -3.614 1.00 0.00 O ATOM 425 CB THR A 30 2.274 3.485 -6.542 1.00 0.00 C ATOM 426 OG1 THR A 30 3.229 2.550 -7.024 1.00 0.00 O ATOM 427 CG2 THR A 30 2.902 4.879 -6.490 1.00 0.00 C ATOM 0 H THR A 30 0.360 1.889 -6.141 1.00 0.00 H new ATOM 0 HA THR A 30 2.669 2.890 -4.474 1.00 0.00 H new ATOM 0 HB THR A 30 1.413 3.502 -7.210 1.00 0.00 H new ATOM 0 HG1 THR A 30 3.517 2.811 -7.924 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.222 5.171 -7.490 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.168 5.595 -6.120 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.764 4.865 -5.823 1.00 0.00 H new ATOM 435 N ARG A 31 -0.234 4.374 -4.926 1.00 0.00 N ATOM 436 CA ARG A 31 -1.093 5.460 -4.349 1.00 0.00 C ATOM 437 C ARG A 31 -1.894 4.941 -3.153 1.00 0.00 C ATOM 438 O ARG A 31 -2.136 5.669 -2.212 1.00 0.00 O ATOM 439 CB ARG A 31 -2.032 5.859 -5.488 1.00 0.00 C ATOM 440 CG ARG A 31 -3.192 6.685 -4.930 1.00 0.00 C ATOM 441 CD ARG A 31 -3.863 7.459 -6.069 1.00 0.00 C ATOM 442 NE ARG A 31 -4.044 6.460 -7.158 1.00 0.00 N ATOM 443 CZ ARG A 31 -5.217 6.299 -7.707 1.00 0.00 C ATOM 444 NH1 ARG A 31 -5.643 7.151 -8.599 1.00 0.00 N ATOM 445 NH2 ARG A 31 -5.964 5.285 -7.365 1.00 0.00 N ATOM 0 H ARG A 31 -0.677 3.817 -5.657 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.502 6.300 -3.985 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -1.488 6.436 -6.236 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.413 4.968 -5.987 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -3.917 6.032 -4.444 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.827 7.377 -4.171 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -4.819 7.876 -5.753 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.244 8.294 -6.398 1.00 0.00 H new ATOM 0 HE ARG A 31 -3.251 5.902 -7.475 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -5.059 7.943 -8.867 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.560 7.025 -9.028 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -5.631 4.618 -6.669 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.881 5.159 -7.794 1.00 0.00 H new ATOM 459 N LEU A 32 -2.300 3.693 -3.183 1.00 0.00 N ATOM 460 CA LEU A 32 -3.080 3.121 -2.039 1.00 0.00 C ATOM 461 C LEU A 32 -2.537 3.699 -0.736 1.00 0.00 C ATOM 462 O LEU A 32 -3.254 4.271 0.060 1.00 0.00 O ATOM 463 CB LEU A 32 -2.814 1.627 -2.075 1.00 0.00 C ATOM 464 CG LEU A 32 -3.767 0.911 -1.116 1.00 0.00 C ATOM 465 CD1 LEU A 32 -5.111 0.681 -1.810 1.00 0.00 C ATOM 466 CD2 LEU A 32 -3.165 -0.436 -0.713 1.00 0.00 C ATOM 0 H LEU A 32 -2.124 3.046 -3.951 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.144 3.347 -2.107 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.949 1.248 -3.088 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -1.780 1.425 -1.794 1.00 0.00 H new ATOM 0 HG LEU A 32 -3.917 1.524 -0.227 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.790 0.171 -1.127 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.540 1.640 -2.099 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -4.961 0.068 -2.699 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.843 -0.948 -0.030 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -3.016 -1.048 -1.602 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -2.207 -0.273 -0.220 1.00 0.00 H new ATOM 478 N LEU A 33 -1.246 3.585 -0.548 1.00 0.00 N ATOM 479 CA LEU A 33 -0.611 4.156 0.659 1.00 0.00 C ATOM 480 C LEU A 33 -0.950 5.635 0.704 1.00 0.00 C ATOM 481 O LEU A 33 -1.446 6.151 1.684 1.00 0.00 O ATOM 482 CB LEU A 33 0.887 3.975 0.424 1.00 0.00 C ATOM 483 CG LEU A 33 1.328 2.589 0.884 1.00 0.00 C ATOM 484 CD1 LEU A 33 1.286 1.627 -0.304 1.00 0.00 C ATOM 485 CD2 LEU A 33 2.755 2.662 1.430 1.00 0.00 C ATOM 0 H LEU A 33 -0.607 3.115 -1.190 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.936 3.691 1.590 1.00 0.00 H new ATOM 0 HB2 LEU A 33 1.115 4.105 -0.634 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.443 4.740 0.966 1.00 0.00 H new ATOM 0 HG LEU A 33 0.659 2.234 1.667 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.600 0.635 0.020 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.270 1.576 -0.695 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.958 1.984 -1.085 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.070 1.672 1.759 1.00 0.00 H new ATOM 0 HD22 LEU A 33 3.426 3.015 0.647 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.787 3.351 2.274 1.00 0.00 H new ATOM 497 N GLN A 34 -0.687 6.313 -0.368 1.00 0.00 N ATOM 498 CA GLN A 34 -0.984 7.747 -0.441 1.00 0.00 C ATOM 499 C GLN A 34 -2.481 7.979 -0.206 1.00 0.00 C ATOM 500 O GLN A 34 -2.893 9.023 0.258 1.00 0.00 O ATOM 501 CB GLN A 34 -0.579 8.113 -1.862 1.00 0.00 C ATOM 502 CG GLN A 34 0.939 7.983 -2.009 1.00 0.00 C ATOM 503 CD GLN A 34 1.351 8.374 -3.428 1.00 0.00 C ATOM 504 OE1 GLN A 34 0.613 9.042 -4.126 1.00 0.00 O ATOM 505 NE2 GLN A 34 2.509 7.986 -3.889 1.00 0.00 N ATOM 0 H GLN A 34 -0.270 5.919 -1.211 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.464 8.347 0.306 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -1.082 7.459 -2.575 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -0.891 9.132 -2.090 1.00 0.00 H new ATOM 0 HG2 GLN A 34 1.441 8.624 -1.284 1.00 0.00 H new ATOM 0 HG3 GLN A 34 1.249 6.959 -1.798 1.00 0.00 H new ATOM 0 HE21 GLN A 34 3.129 7.426 -3.304 1.00 0.00 H new ATOM 0 HE22 GLN A 34 2.794 8.243 -4.834 1.00 0.00 H new ATOM 514 N THR A 35 -3.296 7.006 -0.523 1.00 0.00 N ATOM 515 CA THR A 35 -4.757 7.159 -0.319 1.00 0.00 C ATOM 516 C THR A 35 -5.143 6.775 1.114 1.00 0.00 C ATOM 517 O THR A 35 -5.817 7.515 1.804 1.00 0.00 O ATOM 518 CB THR A 35 -5.405 6.206 -1.324 1.00 0.00 C ATOM 519 OG1 THR A 35 -4.415 5.358 -1.888 1.00 0.00 O ATOM 520 CG2 THR A 35 -6.081 7.014 -2.433 1.00 0.00 C ATOM 0 H THR A 35 -3.006 6.111 -0.916 1.00 0.00 H new ATOM 0 HA THR A 35 -5.083 8.189 -0.467 1.00 0.00 H new ATOM 0 HB THR A 35 -6.151 5.597 -0.813 1.00 0.00 H new ATOM 0 HG1 THR A 35 -3.759 5.900 -2.374 1.00 0.00 H new ATOM 0 HG21 THR A 35 -6.543 6.334 -3.149 1.00 0.00 H new ATOM 0 HG22 THR A 35 -6.846 7.658 -1.999 1.00 0.00 H new ATOM 0 HG23 THR A 35 -5.337 7.626 -2.942 1.00 0.00 H new ATOM 528 N LYS A 36 -4.722 5.624 1.568 1.00 0.00 N ATOM 529 CA LYS A 36 -5.067 5.195 2.956 1.00 0.00 C ATOM 530 C LYS A 36 -3.915 5.519 3.914 1.00 0.00 C ATOM 531 O LYS A 36 -3.852 5.020 5.017 1.00 0.00 O ATOM 532 CB LYS A 36 -5.278 3.683 2.863 1.00 0.00 C ATOM 533 CG LYS A 36 -6.179 3.366 1.669 1.00 0.00 C ATOM 534 CD LYS A 36 -6.614 1.901 1.732 1.00 0.00 C ATOM 535 CE LYS A 36 -8.026 1.813 2.317 1.00 0.00 C ATOM 536 NZ LYS A 36 -8.933 2.118 1.175 1.00 0.00 N ATOM 0 H LYS A 36 -4.154 4.962 1.038 1.00 0.00 H new ATOM 0 HA LYS A 36 -5.950 5.707 3.338 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -4.319 3.177 2.753 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.730 3.311 3.782 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.054 4.017 1.677 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -5.647 3.559 0.737 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -6.594 1.461 0.735 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -5.918 1.330 2.346 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -8.224 0.822 2.725 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -8.162 2.525 3.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -9.689 2.757 1.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -8.391 2.574 0.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -9.353 1.235 0.820 1.00 0.00 H new ATOM 550 N ASN A 37 -3.013 6.360 3.495 1.00 0.00 N ATOM 551 CA ASN A 37 -1.863 6.736 4.365 1.00 0.00 C ATOM 552 C ASN A 37 -1.021 5.510 4.748 1.00 0.00 C ATOM 553 O ASN A 37 -0.923 5.148 5.904 1.00 0.00 O ATOM 554 CB ASN A 37 -2.502 7.367 5.598 1.00 0.00 C ATOM 555 CG ASN A 37 -1.412 7.778 6.589 1.00 0.00 C ATOM 556 OD1 ASN A 37 -0.422 8.371 6.210 1.00 0.00 O ATOM 557 ND2 ASN A 37 -1.553 7.485 7.853 1.00 0.00 N ATOM 0 H ASN A 37 -3.022 6.808 2.579 1.00 0.00 H new ATOM 0 HA ASN A 37 -1.177 7.416 3.859 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -3.092 8.237 5.309 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -3.186 6.660 6.067 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -0.832 7.754 8.522 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -2.384 6.987 8.171 1.00 0.00 H new ATOM 564 N TYR A 38 -0.381 4.892 3.788 1.00 0.00 N ATOM 565 CA TYR A 38 0.489 3.724 4.093 1.00 0.00 C ATOM 566 C TYR A 38 -0.264 2.732 4.970 1.00 0.00 C ATOM 567 O TYR A 38 0.306 2.017 5.771 1.00 0.00 O ATOM 568 CB TYR A 38 1.693 4.340 4.796 1.00 0.00 C ATOM 569 CG TYR A 38 2.429 5.196 3.785 1.00 0.00 C ATOM 570 CD1 TYR A 38 1.779 6.275 3.151 1.00 0.00 C ATOM 571 CD2 TYR A 38 3.748 4.891 3.444 1.00 0.00 C ATOM 572 CE1 TYR A 38 2.449 7.030 2.196 1.00 0.00 C ATOM 573 CE2 TYR A 38 4.416 5.658 2.488 1.00 0.00 C ATOM 574 CZ TYR A 38 3.768 6.726 1.863 1.00 0.00 C ATOM 575 OH TYR A 38 4.431 7.478 0.913 1.00 0.00 O ATOM 0 H TYR A 38 -0.426 5.150 2.802 1.00 0.00 H new ATOM 0 HA TYR A 38 0.794 3.156 3.214 1.00 0.00 H new ATOM 0 HB2 TYR A 38 1.373 4.942 5.646 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.348 3.561 5.186 1.00 0.00 H new ATOM 0 HD1 TYR A 38 0.758 6.515 3.408 1.00 0.00 H new ATOM 0 HD2 TYR A 38 4.251 4.062 3.920 1.00 0.00 H new ATOM 0 HE1 TYR A 38 1.947 7.854 1.711 1.00 0.00 H new ATOM 0 HE2 TYR A 38 5.439 5.425 2.230 1.00 0.00 H new ATOM 0 HH TYR A 38 5.393 7.297 0.966 1.00 0.00 H new ATOM 585 N ASP A 39 -1.552 2.679 4.791 1.00 0.00 N ATOM 586 CA ASP A 39 -2.392 1.729 5.572 1.00 0.00 C ATOM 587 C ASP A 39 -2.461 0.389 4.844 1.00 0.00 C ATOM 588 O ASP A 39 -3.454 -0.308 4.906 1.00 0.00 O ATOM 589 CB ASP A 39 -3.773 2.376 5.609 1.00 0.00 C ATOM 590 CG ASP A 39 -3.902 3.240 6.865 1.00 0.00 C ATOM 591 OD1 ASP A 39 -2.888 3.741 7.322 1.00 0.00 O ATOM 592 OD2 ASP A 39 -5.012 3.386 7.348 1.00 0.00 O ATOM 0 H ASP A 39 -2.066 3.260 4.129 1.00 0.00 H new ATOM 0 HA ASP A 39 -1.997 1.541 6.570 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -3.924 2.986 4.719 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -4.546 1.607 5.603 1.00 0.00 H new ATOM 597 N ILE A 40 -1.417 0.015 4.151 1.00 0.00 N ATOM 598 CA ILE A 40 -1.442 -1.273 3.430 1.00 0.00 C ATOM 599 C ILE A 40 -1.882 -2.377 4.388 1.00 0.00 C ATOM 600 O ILE A 40 -2.383 -3.398 3.974 1.00 0.00 O ATOM 601 CB ILE A 40 -0.008 -1.467 2.947 1.00 0.00 C ATOM 602 CG1 ILE A 40 0.200 -0.699 1.641 1.00 0.00 C ATOM 603 CG2 ILE A 40 0.269 -2.947 2.726 1.00 0.00 C ATOM 604 CD1 ILE A 40 1.693 -0.621 1.329 1.00 0.00 C ATOM 0 H ILE A 40 -0.554 0.551 4.059 1.00 0.00 H new ATOM 0 HA ILE A 40 -2.141 -1.296 2.594 1.00 0.00 H new ATOM 0 HB ILE A 40 0.680 -1.087 3.702 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -0.327 -1.196 0.827 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -0.218 0.304 1.726 1.00 0.00 H new ATOM 0 HG21 ILE A 40 1.295 -3.078 2.381 1.00 0.00 H new ATOM 0 HG22 ILE A 40 0.129 -3.487 3.662 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -0.418 -3.338 1.976 1.00 0.00 H new ATOM 0 HD11 ILE A 40 1.842 -0.074 0.398 1.00 0.00 H new ATOM 0 HD12 ILE A 40 2.208 -0.105 2.140 1.00 0.00 H new ATOM 0 HD13 ILE A 40 2.096 -1.628 1.226 1.00 0.00 H new ATOM 616 N GLY A 41 -1.727 -2.163 5.670 1.00 0.00 N ATOM 617 CA GLY A 41 -2.176 -3.190 6.653 1.00 0.00 C ATOM 618 C GLY A 41 -3.701 -3.163 6.670 1.00 0.00 C ATOM 619 O GLY A 41 -4.358 -4.151 6.411 1.00 0.00 O ATOM 0 H GLY A 41 -1.311 -1.325 6.075 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -1.812 -4.178 6.370 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -1.776 -2.974 7.644 1.00 0.00 H new ATOM 623 N ALA A 42 -4.269 -2.022 6.935 1.00 0.00 N ATOM 624 CA ALA A 42 -5.744 -1.907 6.919 1.00 0.00 C ATOM 625 C ALA A 42 -6.210 -2.123 5.487 1.00 0.00 C ATOM 626 O ALA A 42 -7.198 -2.782 5.233 1.00 0.00 O ATOM 627 CB ALA A 42 -6.033 -0.479 7.386 1.00 0.00 C ATOM 0 H ALA A 42 -3.769 -1.162 7.163 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.254 -2.632 7.554 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -7.110 -0.312 7.402 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -5.629 -0.335 8.388 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -5.566 0.229 6.701 1.00 0.00 H new ATOM 633 N ALA A 43 -5.472 -1.607 4.543 1.00 0.00 N ATOM 634 CA ALA A 43 -5.842 -1.825 3.126 1.00 0.00 C ATOM 635 C ALA A 43 -5.661 -3.309 2.830 1.00 0.00 C ATOM 636 O ALA A 43 -6.403 -3.899 2.076 1.00 0.00 O ATOM 637 CB ALA A 43 -4.859 -0.980 2.313 1.00 0.00 C ATOM 0 H ALA A 43 -4.633 -1.047 4.695 1.00 0.00 H new ATOM 0 HA ALA A 43 -6.869 -1.546 2.891 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -5.074 -1.093 1.250 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -4.961 0.068 2.594 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -3.841 -1.312 2.514 1.00 0.00 H new ATOM 643 N LEU A 44 -4.684 -3.918 3.455 1.00 0.00 N ATOM 644 CA LEU A 44 -4.456 -5.373 3.247 1.00 0.00 C ATOM 645 C LEU A 44 -5.794 -6.086 3.222 1.00 0.00 C ATOM 646 O LEU A 44 -6.053 -6.918 2.386 1.00 0.00 O ATOM 647 CB LEU A 44 -3.643 -5.836 4.452 1.00 0.00 C ATOM 648 CG LEU A 44 -2.551 -6.812 4.013 1.00 0.00 C ATOM 649 CD1 LEU A 44 -3.196 -8.048 3.383 1.00 0.00 C ATOM 650 CD2 LEU A 44 -1.629 -6.131 2.997 1.00 0.00 C ATOM 0 H LEU A 44 -4.036 -3.466 4.100 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.940 -5.583 2.310 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -3.193 -4.976 4.948 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -4.298 -6.316 5.179 1.00 0.00 H new ATOM 0 HG LEU A 44 -1.964 -7.115 4.880 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.418 -8.744 3.070 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.844 -8.532 4.113 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.786 -7.749 2.517 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -0.852 -6.829 2.686 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.210 -5.824 2.127 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -1.168 -5.255 3.454 1.00 0.00 H new ATOM 662 N ASP A 45 -6.653 -5.757 4.134 1.00 0.00 N ATOM 663 CA ASP A 45 -7.977 -6.416 4.160 1.00 0.00 C ATOM 664 C ASP A 45 -8.661 -6.248 2.806 1.00 0.00 C ATOM 665 O ASP A 45 -9.318 -7.143 2.312 1.00 0.00 O ATOM 666 CB ASP A 45 -8.725 -5.727 5.323 1.00 0.00 C ATOM 667 CG ASP A 45 -9.980 -5.000 4.820 1.00 0.00 C ATOM 668 OD1 ASP A 45 -10.827 -5.655 4.236 1.00 0.00 O ATOM 669 OD2 ASP A 45 -10.068 -3.802 5.029 1.00 0.00 O ATOM 0 H ASP A 45 -6.496 -5.061 4.863 1.00 0.00 H new ATOM 0 HA ASP A 45 -7.937 -7.493 4.323 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -9.006 -6.470 6.069 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -8.062 -5.016 5.815 1.00 0.00 H new ATOM 674 N THR A 46 -8.482 -5.126 2.194 1.00 0.00 N ATOM 675 CA THR A 46 -9.084 -4.912 0.862 1.00 0.00 C ATOM 676 C THR A 46 -8.111 -5.424 -0.193 1.00 0.00 C ATOM 677 O THR A 46 -8.503 -5.939 -1.222 1.00 0.00 O ATOM 678 CB THR A 46 -9.319 -3.392 0.748 1.00 0.00 C ATOM 679 OG1 THR A 46 -10.546 -3.162 0.071 1.00 0.00 O ATOM 680 CG2 THR A 46 -8.177 -2.712 -0.025 1.00 0.00 C ATOM 0 H THR A 46 -7.942 -4.342 2.559 1.00 0.00 H new ATOM 0 HA THR A 46 -10.025 -5.443 0.719 1.00 0.00 H new ATOM 0 HB THR A 46 -9.353 -2.969 1.752 1.00 0.00 H new ATOM 0 HG1 THR A 46 -10.703 -2.197 -0.004 1.00 0.00 H new ATOM 0 HG21 THR A 46 -8.369 -1.641 -0.090 1.00 0.00 H new ATOM 0 HG22 THR A 46 -7.234 -2.881 0.496 1.00 0.00 H new ATOM 0 HG23 THR A 46 -8.117 -3.132 -1.029 1.00 0.00 H new ATOM 688 N ILE A 47 -6.841 -5.290 0.062 1.00 0.00 N ATOM 689 CA ILE A 47 -5.847 -5.769 -0.912 1.00 0.00 C ATOM 690 C ILE A 47 -5.701 -7.292 -0.843 1.00 0.00 C ATOM 691 O ILE A 47 -5.223 -7.913 -1.769 1.00 0.00 O ATOM 692 CB ILE A 47 -4.573 -5.081 -0.532 1.00 0.00 C ATOM 693 CG1 ILE A 47 -4.834 -3.582 -0.500 1.00 0.00 C ATOM 694 CG2 ILE A 47 -3.540 -5.396 -1.598 1.00 0.00 C ATOM 695 CD1 ILE A 47 -5.494 -3.143 -1.809 1.00 0.00 C ATOM 0 H ILE A 47 -6.456 -4.868 0.907 1.00 0.00 H new ATOM 0 HA ILE A 47 -6.137 -5.545 -1.939 1.00 0.00 H new ATOM 0 HB ILE A 47 -4.217 -5.412 0.443 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -5.478 -3.334 0.344 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -3.897 -3.043 -0.356 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -2.598 -4.907 -1.348 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -3.387 -6.474 -1.649 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -3.892 -5.034 -2.564 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -5.679 -2.069 -1.781 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -4.835 -3.376 -2.645 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -6.439 -3.671 -1.935 1.00 0.00 H new ATOM 707 N GLN A 48 -6.122 -7.922 0.227 1.00 0.00 N ATOM 708 CA GLN A 48 -6.014 -9.394 0.261 1.00 0.00 C ATOM 709 C GLN A 48 -7.323 -9.988 -0.250 1.00 0.00 C ATOM 710 O GLN A 48 -7.433 -11.173 -0.492 1.00 0.00 O ATOM 711 CB GLN A 48 -5.747 -9.791 1.703 1.00 0.00 C ATOM 712 CG GLN A 48 -4.462 -10.622 1.764 1.00 0.00 C ATOM 713 CD GLN A 48 -4.549 -11.773 0.756 1.00 0.00 C ATOM 714 OE1 GLN A 48 -3.687 -11.842 -0.226 1.00 0.00 O flip ATOM 715 NE2 GLN A 48 -5.413 -12.621 0.861 1.00 0.00 N flip ATOM 0 H GLN A 48 -6.525 -7.484 1.055 1.00 0.00 H new ATOM 0 HA GLN A 48 -5.207 -9.764 -0.371 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -5.650 -8.902 2.326 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -6.586 -10.366 2.096 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -3.599 -9.994 1.541 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -4.318 -11.016 2.770 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -6.087 -12.571 1.625 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -5.464 -13.383 0.185 1.00 0.00 H new ATOM 724 N TYR A 49 -8.314 -9.148 -0.438 1.00 0.00 N ATOM 725 CA TYR A 49 -9.625 -9.624 -0.959 1.00 0.00 C ATOM 726 C TYR A 49 -9.970 -11.002 -0.386 1.00 0.00 C ATOM 727 O TYR A 49 -9.588 -12.023 -0.924 1.00 0.00 O ATOM 728 CB TYR A 49 -9.417 -9.700 -2.470 1.00 0.00 C ATOM 729 CG TYR A 49 -8.824 -8.399 -2.967 1.00 0.00 C ATOM 730 CD1 TYR A 49 -7.433 -8.234 -3.007 1.00 0.00 C ATOM 731 CD2 TYR A 49 -9.661 -7.360 -3.389 1.00 0.00 C ATOM 732 CE1 TYR A 49 -6.880 -7.030 -3.467 1.00 0.00 C ATOM 733 CE2 TYR A 49 -9.110 -6.157 -3.849 1.00 0.00 C ATOM 734 CZ TYR A 49 -7.719 -5.992 -3.887 1.00 0.00 C ATOM 735 OH TYR A 49 -7.177 -4.806 -4.342 1.00 0.00 O ATOM 0 H TYR A 49 -8.265 -8.147 -0.250 1.00 0.00 H new ATOM 0 HA TYR A 49 -10.450 -8.968 -0.682 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -8.755 -10.530 -2.715 1.00 0.00 H new ATOM 0 HB3 TYR A 49 -10.367 -9.892 -2.969 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -6.786 -9.035 -2.683 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -10.733 -7.486 -3.360 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -5.808 -6.904 -3.497 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -9.758 -5.356 -4.175 1.00 0.00 H new ATOM 0 HH TYR A 49 -7.898 -4.193 -4.595 1.00 0.00 H new