USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 273 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 35 THR OG1 : rot 170:sc= 0.549 USER MOD Set 1.2: A 38 GLN : amide:sc= 0.562 K(o=1.1,f=0.035) USER MOD Set 2.1: A 11 GLN : amide:sc= -4.28! K(o=-13!,f=-8) USER MOD Set 2.2: A 12 GLN : amide:sc= -3.09! K(o=-13!,f=-8) USER MOD Set 2.3: A 36 MET CE :methyl -128:sc= -5.72! (180deg=-11.6!) USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 14 GLN : amide:sc= -0.0432 K(o=-0.043,f=-0.78) USER MOD Single : A 15 GLN : amide:sc= -0.471 K(o=-0.47,f=-0.97) USER MOD Single : A 17 MET CE :methyl -172:sc= 0 (180deg=-0.114) USER MOD Single : A 19 MET CE :methyl -154:sc= -0.0422 (180deg=-0.423) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.013 USER MOD Single : A 25 HIS : no HD1:sc= -10.7! C(o=-11!,f=-11!) USER MOD Single : A 27 MET CE :methyl -117:sc= 0 (180deg=-0.271) USER MOD Single : A 32 ASN : amide:sc= -2.13 K(o=-2.1,f=-0.53) USER MOD Single : A 33 THR OG1 : rot -22:sc= 0.173 USER MOD Single : A 34 SER OG : rot 46:sc= 0.0256 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0.0844 USER MOD Single : A 42 TYR OH : rot 180:sc= -1.75 USER MOD ----------------------------------------------------------------- ATOM 96 N GLN A 10 -2.753 2.393 -8.235 1.00 0.00 N ATOM 97 CA GLN A 10 -2.407 1.070 -8.726 1.00 0.00 C ATOM 98 C GLN A 10 -0.917 0.797 -8.512 1.00 0.00 C ATOM 99 O GLN A 10 -0.539 -0.283 -8.059 1.00 0.00 O ATOM 100 CB GLN A 10 -2.786 0.915 -10.200 1.00 0.00 C ATOM 101 CG GLN A 10 -4.245 0.476 -10.348 1.00 0.00 C ATOM 102 CD GLN A 10 -4.709 0.596 -11.801 1.00 0.00 C ATOM 103 OE1 GLN A 10 -3.922 0.756 -12.720 1.00 0.00 O ATOM 104 NE2 GLN A 10 -6.027 0.511 -11.956 1.00 0.00 N ATOM 0 HA GLN A 10 -2.977 0.334 -8.159 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -2.632 1.861 -10.720 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -2.132 0.182 -10.672 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -4.354 -0.555 -10.012 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.880 1.089 -9.708 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -6.628 0.377 -11.143 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -6.436 0.580 -12.888 1.00 0.00 H new ATOM 113 N GLN A 11 -0.111 1.793 -8.848 1.00 0.00 N ATOM 114 CA GLN A 11 1.329 1.674 -8.698 1.00 0.00 C ATOM 115 C GLN A 11 1.669 0.938 -7.401 1.00 0.00 C ATOM 116 O GLN A 11 2.105 -0.212 -7.431 1.00 0.00 O ATOM 117 CB GLN A 11 2.000 3.048 -8.741 1.00 0.00 C ATOM 118 CG GLN A 11 3.372 2.968 -9.414 1.00 0.00 C ATOM 119 CD GLN A 11 4.485 3.358 -8.439 1.00 0.00 C ATOM 120 OE1 GLN A 11 5.314 4.211 -8.711 1.00 0.00 O ATOM 121 NE2 GLN A 11 4.458 2.687 -7.291 1.00 0.00 N ATOM 0 H GLN A 11 -0.428 2.687 -9.224 1.00 0.00 H new ATOM 0 HA GLN A 11 1.715 1.091 -9.535 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.366 3.750 -9.283 1.00 0.00 H new ATOM 0 HB3 GLN A 11 2.110 3.435 -7.728 1.00 0.00 H new ATOM 0 HG2 GLN A 11 3.543 1.956 -9.780 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.395 3.629 -10.281 1.00 0.00 H new ATOM 0 HE21 GLN A 11 3.736 1.985 -7.127 1.00 0.00 H new ATOM 0 HE22 GLN A 11 5.159 2.874 -6.574 1.00 0.00 H new ATOM 130 N GLN A 12 1.456 1.631 -6.292 1.00 0.00 N ATOM 131 CA GLN A 12 1.734 1.057 -4.986 1.00 0.00 C ATOM 132 C GLN A 12 1.107 -0.334 -4.873 1.00 0.00 C ATOM 133 O GLN A 12 1.783 -1.296 -4.513 1.00 0.00 O ATOM 134 CB GLN A 12 1.239 1.975 -3.867 1.00 0.00 C ATOM 135 CG GLN A 12 2.212 3.132 -3.635 1.00 0.00 C ATOM 136 CD GLN A 12 1.802 4.364 -4.445 1.00 0.00 C ATOM 137 OE1 GLN A 12 1.048 5.211 -3.997 1.00 0.00 O ATOM 138 NE2 GLN A 12 2.340 4.416 -5.661 1.00 0.00 N ATOM 0 H GLN A 12 1.094 2.584 -6.271 1.00 0.00 H new ATOM 0 HA GLN A 12 2.814 0.957 -4.877 1.00 0.00 H new ATOM 0 HB2 GLN A 12 0.255 2.368 -4.123 1.00 0.00 H new ATOM 0 HB3 GLN A 12 1.123 1.402 -2.947 1.00 0.00 H new ATOM 0 HG2 GLN A 12 2.239 3.382 -2.574 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.220 2.826 -3.916 1.00 0.00 H new ATOM 0 HE21 GLN A 12 2.964 3.673 -5.975 1.00 0.00 H new ATOM 0 HE22 GLN A 12 2.128 5.199 -6.279 1.00 0.00 H new ATOM 147 N LEU A 13 -0.179 -0.395 -5.186 1.00 0.00 N ATOM 148 CA LEU A 13 -0.905 -1.652 -5.124 1.00 0.00 C ATOM 149 C LEU A 13 -0.086 -2.744 -5.815 1.00 0.00 C ATOM 150 O LEU A 13 0.282 -3.738 -5.190 1.00 0.00 O ATOM 151 CB LEU A 13 -2.315 -1.485 -5.696 1.00 0.00 C ATOM 152 CG LEU A 13 -3.058 -2.779 -6.034 1.00 0.00 C ATOM 153 CD1 LEU A 13 -3.849 -3.288 -4.828 1.00 0.00 C ATOM 154 CD2 LEU A 13 -3.947 -2.594 -7.266 1.00 0.00 C ATOM 0 H LEU A 13 -0.737 0.406 -5.483 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.041 -1.963 -4.088 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.913 -0.923 -4.979 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.250 -0.880 -6.600 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.320 -3.543 -6.280 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.368 -4.209 -5.095 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.166 -3.483 -4.001 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.578 -2.535 -4.527 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.464 -3.528 -7.485 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.680 -1.811 -7.072 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.331 -2.311 -8.120 1.00 0.00 H new ATOM 166 N GLN A 14 0.175 -2.523 -7.095 1.00 0.00 N ATOM 167 CA GLN A 14 0.943 -3.476 -7.877 1.00 0.00 C ATOM 168 C GLN A 14 2.342 -3.647 -7.280 1.00 0.00 C ATOM 169 O GLN A 14 2.820 -4.769 -7.121 1.00 0.00 O ATOM 170 CB GLN A 14 1.022 -3.045 -9.343 1.00 0.00 C ATOM 171 CG GLN A 14 0.202 -3.981 -10.234 1.00 0.00 C ATOM 172 CD GLN A 14 0.900 -5.333 -10.398 1.00 0.00 C ATOM 173 OE1 GLN A 14 2.114 -5.429 -10.467 1.00 0.00 O ATOM 174 NE2 GLN A 14 0.067 -6.368 -10.455 1.00 0.00 N ATOM 0 H GLN A 14 -0.132 -1.698 -7.610 1.00 0.00 H new ATOM 0 HA GLN A 14 0.434 -4.439 -7.842 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.654 -2.024 -9.446 1.00 0.00 H new ATOM 0 HB3 GLN A 14 2.062 -3.044 -9.670 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.787 -4.129 -9.800 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.056 -3.522 -11.212 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.940 -6.217 -10.391 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.435 -7.313 -10.563 1.00 0.00 H new ATOM 183 N GLN A 15 2.959 -2.517 -6.967 1.00 0.00 N ATOM 184 CA GLN A 15 4.293 -2.528 -6.391 1.00 0.00 C ATOM 185 C GLN A 15 4.343 -3.468 -5.185 1.00 0.00 C ATOM 186 O GLN A 15 5.220 -4.326 -5.098 1.00 0.00 O ATOM 187 CB GLN A 15 4.735 -1.115 -6.005 1.00 0.00 C ATOM 188 CG GLN A 15 5.204 -0.332 -7.232 1.00 0.00 C ATOM 189 CD GLN A 15 6.373 -1.041 -7.920 1.00 0.00 C ATOM 190 OE1 GLN A 15 7.192 -1.694 -7.294 1.00 0.00 O ATOM 191 NE2 GLN A 15 6.405 -0.875 -9.239 1.00 0.00 N ATOM 0 H GLN A 15 2.560 -1.588 -7.101 1.00 0.00 H new ATOM 0 HA GLN A 15 4.990 -2.898 -7.143 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.908 -0.589 -5.528 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.542 -1.170 -5.274 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.378 -0.220 -7.934 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.507 0.672 -6.934 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.688 -0.315 -9.700 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.147 -1.307 -9.790 1.00 0.00 H new ATOM 200 N LEU A 16 3.391 -3.274 -4.284 1.00 0.00 N ATOM 201 CA LEU A 16 3.315 -4.093 -3.086 1.00 0.00 C ATOM 202 C LEU A 16 2.894 -5.513 -3.471 1.00 0.00 C ATOM 203 O LEU A 16 3.556 -6.481 -3.101 1.00 0.00 O ATOM 204 CB LEU A 16 2.401 -3.440 -2.048 1.00 0.00 C ATOM 205 CG LEU A 16 2.687 -1.971 -1.730 1.00 0.00 C ATOM 206 CD1 LEU A 16 1.435 -1.270 -1.200 1.00 0.00 C ATOM 207 CD2 LEU A 16 3.869 -1.839 -0.767 1.00 0.00 C ATOM 0 H LEU A 16 2.665 -2.561 -4.360 1.00 0.00 H new ATOM 0 HA LEU A 16 4.294 -4.168 -2.612 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.372 -3.522 -2.397 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.470 -4.011 -1.122 1.00 0.00 H new ATOM 0 HG LEU A 16 2.968 -1.470 -2.656 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.666 -0.227 -0.982 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.646 -1.317 -1.951 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.099 -1.765 -0.289 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.051 -0.785 -0.557 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.641 -2.360 0.163 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.758 -2.278 -1.220 1.00 0.00 H new ATOM 219 N MET A 17 1.796 -5.591 -4.208 1.00 0.00 N ATOM 220 CA MET A 17 1.279 -6.876 -4.646 1.00 0.00 C ATOM 221 C MET A 17 2.404 -7.767 -5.178 1.00 0.00 C ATOM 222 O MET A 17 2.355 -8.988 -5.033 1.00 0.00 O ATOM 223 CB MET A 17 0.237 -6.660 -5.745 1.00 0.00 C ATOM 224 CG MET A 17 -1.116 -6.268 -5.147 1.00 0.00 C ATOM 225 SD MET A 17 -2.232 -7.661 -5.196 1.00 0.00 S ATOM 226 CE MET A 17 -2.933 -7.439 -6.823 1.00 0.00 C ATOM 0 H MET A 17 1.250 -4.785 -4.513 1.00 0.00 H new ATOM 0 HA MET A 17 0.821 -7.372 -3.791 1.00 0.00 H new ATOM 0 HB2 MET A 17 0.578 -5.880 -6.426 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.129 -7.571 -6.333 1.00 0.00 H new ATOM 0 HG2 MET A 17 -0.985 -5.933 -4.118 1.00 0.00 H new ATOM 0 HG3 MET A 17 -1.540 -5.432 -5.703 1.00 0.00 H new ATOM 0 HE1 MET A 17 -3.755 -8.141 -6.964 1.00 0.00 H new ATOM 0 HE2 MET A 17 -3.305 -6.419 -6.923 1.00 0.00 H new ATOM 0 HE3 MET A 17 -2.167 -7.621 -7.577 1.00 0.00 H new ATOM 236 N ASP A 18 3.391 -7.122 -5.782 1.00 0.00 N ATOM 237 CA ASP A 18 4.526 -7.840 -6.336 1.00 0.00 C ATOM 238 C ASP A 18 5.332 -8.468 -5.197 1.00 0.00 C ATOM 239 O ASP A 18 5.622 -9.663 -5.223 1.00 0.00 O ATOM 240 CB ASP A 18 5.451 -6.897 -7.107 1.00 0.00 C ATOM 241 CG ASP A 18 6.886 -7.399 -7.282 1.00 0.00 C ATOM 242 OD1 ASP A 18 7.052 -8.401 -8.011 1.00 0.00 O ATOM 243 OD2 ASP A 18 7.784 -6.770 -6.682 1.00 0.00 O ATOM 0 H ASP A 18 3.428 -6.110 -5.900 1.00 0.00 H new ATOM 0 HA ASP A 18 4.144 -8.604 -7.014 1.00 0.00 H new ATOM 0 HB2 ASP A 18 5.022 -6.717 -8.093 1.00 0.00 H new ATOM 0 HB3 ASP A 18 5.478 -5.937 -6.591 1.00 0.00 H new ATOM 248 N MET A 19 5.671 -7.634 -4.226 1.00 0.00 N ATOM 249 CA MET A 19 6.438 -8.092 -3.080 1.00 0.00 C ATOM 250 C MET A 19 5.890 -9.418 -2.548 1.00 0.00 C ATOM 251 O MET A 19 6.646 -10.252 -2.053 1.00 0.00 O ATOM 252 CB MET A 19 6.383 -7.036 -1.973 1.00 0.00 C ATOM 253 CG MET A 19 7.281 -5.843 -2.309 1.00 0.00 C ATOM 254 SD MET A 19 8.482 -5.600 -1.011 1.00 0.00 S ATOM 255 CE MET A 19 7.396 -5.174 0.340 1.00 0.00 C ATOM 0 H MET A 19 5.429 -6.643 -4.209 1.00 0.00 H new ATOM 0 HA MET A 19 7.470 -8.247 -3.396 1.00 0.00 H new ATOM 0 HB2 MET A 19 5.356 -6.697 -1.840 1.00 0.00 H new ATOM 0 HB3 MET A 19 6.698 -7.478 -1.028 1.00 0.00 H new ATOM 0 HG2 MET A 19 7.789 -6.015 -3.258 1.00 0.00 H new ATOM 0 HG3 MET A 19 6.676 -4.944 -2.429 1.00 0.00 H new ATOM 0 HE1 MET A 19 7.937 -4.563 1.063 1.00 0.00 H new ATOM 0 HE2 MET A 19 6.542 -4.614 -0.042 1.00 0.00 H new ATOM 0 HE3 MET A 19 7.045 -6.085 0.825 1.00 0.00 H new ATOM 265 N GLY A 20 4.580 -9.571 -2.669 1.00 0.00 N ATOM 266 CA GLY A 20 3.922 -10.781 -2.206 1.00 0.00 C ATOM 267 C GLY A 20 2.891 -10.465 -1.122 1.00 0.00 C ATOM 268 O GLY A 20 3.044 -10.879 0.026 1.00 0.00 O ATOM 0 H GLY A 20 3.956 -8.877 -3.081 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.433 -11.276 -3.045 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.665 -11.476 -1.815 1.00 0.00 H new ATOM 272 N PHE A 21 1.862 -9.733 -1.523 1.00 0.00 N ATOM 273 CA PHE A 21 0.805 -9.356 -0.600 1.00 0.00 C ATOM 274 C PHE A 21 -0.573 -9.539 -1.239 1.00 0.00 C ATOM 275 O PHE A 21 -0.675 -9.822 -2.432 1.00 0.00 O ATOM 276 CB PHE A 21 1.008 -7.876 -0.269 1.00 0.00 C ATOM 277 CG PHE A 21 2.050 -7.619 0.821 1.00 0.00 C ATOM 278 CD1 PHE A 21 2.030 -8.351 1.967 1.00 0.00 C ATOM 279 CD2 PHE A 21 2.997 -6.659 0.644 1.00 0.00 C ATOM 280 CE1 PHE A 21 2.998 -8.113 2.979 1.00 0.00 C ATOM 281 CE2 PHE A 21 3.964 -6.420 1.656 1.00 0.00 C ATOM 282 CZ PHE A 21 3.945 -7.152 2.802 1.00 0.00 C ATOM 0 H PHE A 21 1.738 -9.391 -2.476 1.00 0.00 H new ATOM 0 HA PHE A 21 0.848 -9.982 0.291 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.308 -7.350 -1.175 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.055 -7.451 0.046 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.278 -9.113 2.108 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.014 -6.078 -0.266 1.00 0.00 H new ATOM 0 HE1 PHE A 21 2.982 -8.695 3.889 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.715 -5.657 1.516 1.00 0.00 H new ATOM 0 HZ PHE A 21 4.681 -6.971 3.571 1.00 0.00 H new ATOM 292 N THR A 22 -1.598 -9.372 -0.416 1.00 0.00 N ATOM 293 CA THR A 22 -2.965 -9.516 -0.886 1.00 0.00 C ATOM 294 C THR A 22 -3.544 -8.152 -1.270 1.00 0.00 C ATOM 295 O THR A 22 -3.327 -7.163 -0.571 1.00 0.00 O ATOM 296 CB THR A 22 -3.767 -10.231 0.203 1.00 0.00 C ATOM 297 OG1 THR A 22 -4.045 -9.210 1.157 1.00 0.00 O ATOM 298 CG2 THR A 22 -2.925 -11.246 0.978 1.00 0.00 C ATOM 0 H THR A 22 -1.509 -9.138 0.573 1.00 0.00 H new ATOM 0 HA THR A 22 -3.009 -10.120 -1.792 1.00 0.00 H new ATOM 0 HB THR A 22 -4.621 -10.736 -0.248 1.00 0.00 H new ATOM 0 HG1 THR A 22 -4.564 -9.587 1.898 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.542 -11.725 1.739 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.543 -12.002 0.292 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.089 -10.736 1.457 1.00 0.00 H new ATOM 306 N ARG A 23 -4.268 -8.143 -2.379 1.00 0.00 N ATOM 307 CA ARG A 23 -4.879 -6.917 -2.863 1.00 0.00 C ATOM 308 C ARG A 23 -5.759 -6.296 -1.776 1.00 0.00 C ATOM 309 O ARG A 23 -5.790 -5.077 -1.619 1.00 0.00 O ATOM 310 CB ARG A 23 -5.729 -7.180 -4.109 1.00 0.00 C ATOM 311 CG ARG A 23 -6.429 -5.901 -4.575 1.00 0.00 C ATOM 312 CD ARG A 23 -6.561 -5.873 -6.099 1.00 0.00 C ATOM 313 NE ARG A 23 -7.045 -4.546 -6.540 1.00 0.00 N ATOM 314 CZ ARG A 23 -7.108 -4.158 -7.821 1.00 0.00 C ATOM 315 NH1 ARG A 23 -6.717 -4.992 -8.794 1.00 0.00 N ATOM 316 NH2 ARG A 23 -7.561 -2.935 -8.129 1.00 0.00 N ATOM 0 H ARG A 23 -4.445 -8.965 -2.956 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.076 -6.227 -3.123 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.098 -7.566 -4.910 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.472 -7.947 -3.891 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.417 -5.836 -4.119 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.865 -5.031 -4.239 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.597 -6.089 -6.560 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.253 -6.649 -6.427 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.350 -3.886 -5.825 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.371 -5.923 -8.560 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.765 -4.696 -9.769 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.858 -2.300 -7.388 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.609 -2.640 -9.104 1.00 0.00 H new ATOM 330 N GLU A 24 -6.452 -7.164 -1.054 1.00 0.00 N ATOM 331 CA GLU A 24 -7.330 -6.716 0.014 1.00 0.00 C ATOM 332 C GLU A 24 -6.586 -5.757 0.945 1.00 0.00 C ATOM 333 O GLU A 24 -6.927 -4.578 1.029 1.00 0.00 O ATOM 334 CB GLU A 24 -7.897 -7.905 0.792 1.00 0.00 C ATOM 335 CG GLU A 24 -9.293 -7.590 1.335 1.00 0.00 C ATOM 336 CD GLU A 24 -9.222 -7.123 2.791 1.00 0.00 C ATOM 337 OE1 GLU A 24 -8.383 -6.237 3.062 1.00 0.00 O ATOM 338 OE2 GLU A 24 -10.008 -7.663 3.598 1.00 0.00 O ATOM 0 H GLU A 24 -6.424 -8.175 -1.187 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.169 -6.182 -0.432 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.944 -8.780 0.143 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -7.230 -8.156 1.617 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.759 -6.817 0.724 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -9.923 -8.476 1.264 1.00 0.00 H new ATOM 345 N HIS A 25 -5.583 -6.298 1.622 1.00 0.00 N ATOM 346 CA HIS A 25 -4.788 -5.504 2.544 1.00 0.00 C ATOM 347 C HIS A 25 -4.114 -4.359 1.786 1.00 0.00 C ATOM 348 O HIS A 25 -4.198 -3.203 2.197 1.00 0.00 O ATOM 349 CB HIS A 25 -3.790 -6.385 3.297 1.00 0.00 C ATOM 350 CG HIS A 25 -3.468 -5.896 4.689 1.00 0.00 C ATOM 351 ND1 HIS A 25 -2.264 -5.294 5.012 1.00 0.00 N ATOM 352 CD2 HIS A 25 -4.204 -5.925 5.837 1.00 0.00 C ATOM 353 CE1 HIS A 25 -2.286 -4.980 6.299 1.00 0.00 C ATOM 354 NE2 HIS A 25 -3.489 -5.372 6.809 1.00 0.00 N ATOM 0 H HIS A 25 -5.303 -7.276 1.550 1.00 0.00 H new ATOM 0 HA HIS A 25 -5.436 -5.061 3.300 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -4.191 -7.397 3.362 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -2.867 -6.444 2.721 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -5.200 -6.330 5.938 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.491 -4.498 6.848 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -3.789 -5.259 7.777 1.00 0.00 H new ATOM 362 N ALA A 26 -3.461 -4.720 0.691 1.00 0.00 N ATOM 363 CA ALA A 26 -2.772 -3.737 -0.128 1.00 0.00 C ATOM 364 C ALA A 26 -3.677 -2.519 -0.322 1.00 0.00 C ATOM 365 O ALA A 26 -3.283 -1.394 -0.018 1.00 0.00 O ATOM 366 CB ALA A 26 -2.362 -4.377 -1.456 1.00 0.00 C ATOM 0 H ALA A 26 -3.394 -5.680 0.352 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.861 -3.396 0.364 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.845 -3.640 -2.071 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.698 -5.220 -1.264 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.251 -4.728 -1.981 1.00 0.00 H new ATOM 372 N MET A 27 -4.872 -2.783 -0.828 1.00 0.00 N ATOM 373 CA MET A 27 -5.836 -1.722 -1.067 1.00 0.00 C ATOM 374 C MET A 27 -6.081 -0.908 0.205 1.00 0.00 C ATOM 375 O MET A 27 -5.840 0.298 0.231 1.00 0.00 O ATOM 376 CB MET A 27 -7.156 -2.329 -1.547 1.00 0.00 C ATOM 377 CG MET A 27 -7.337 -2.126 -3.052 1.00 0.00 C ATOM 378 SD MET A 27 -8.665 -0.973 -3.357 1.00 0.00 S ATOM 379 CE MET A 27 -8.343 -0.573 -5.067 1.00 0.00 C ATOM 0 H MET A 27 -5.195 -3.717 -1.079 1.00 0.00 H new ATOM 0 HA MET A 27 -5.434 -1.056 -1.831 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.176 -3.394 -1.315 1.00 0.00 H new ATOM 0 HB3 MET A 27 -7.987 -1.870 -1.012 1.00 0.00 H new ATOM 0 HG2 MET A 27 -6.412 -1.752 -3.491 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.555 -3.080 -3.532 1.00 0.00 H new ATOM 0 HE1 MET A 27 -8.105 0.487 -5.154 1.00 0.00 H new ATOM 0 HE2 MET A 27 -7.501 -1.165 -5.427 1.00 0.00 H new ATOM 0 HE3 MET A 27 -9.226 -0.797 -5.666 1.00 0.00 H new ATOM 389 N GLU A 28 -6.557 -1.600 1.230 1.00 0.00 N ATOM 390 CA GLU A 28 -6.837 -0.956 2.502 1.00 0.00 C ATOM 391 C GLU A 28 -5.617 -0.163 2.976 1.00 0.00 C ATOM 392 O GLU A 28 -5.756 0.941 3.501 1.00 0.00 O ATOM 393 CB GLU A 28 -7.266 -1.982 3.553 1.00 0.00 C ATOM 394 CG GLU A 28 -7.572 -1.303 4.889 1.00 0.00 C ATOM 395 CD GLU A 28 -8.915 -0.572 4.838 1.00 0.00 C ATOM 396 OE1 GLU A 28 -9.077 0.252 3.912 1.00 0.00 O ATOM 397 OE2 GLU A 28 -9.749 -0.854 5.725 1.00 0.00 O ATOM 0 H GLU A 28 -6.756 -2.600 1.205 1.00 0.00 H new ATOM 0 HA GLU A 28 -7.665 -0.261 2.361 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -8.148 -2.519 3.203 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.476 -2.721 3.689 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -7.590 -2.048 5.684 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -6.778 -0.596 5.132 1.00 0.00 H new ATOM 404 N ALA A 29 -4.450 -0.757 2.773 1.00 0.00 N ATOM 405 CA ALA A 29 -3.207 -0.120 3.173 1.00 0.00 C ATOM 406 C ALA A 29 -3.148 1.290 2.582 1.00 0.00 C ATOM 407 O ALA A 29 -3.273 2.277 3.306 1.00 0.00 O ATOM 408 CB ALA A 29 -2.025 -0.986 2.734 1.00 0.00 C ATOM 0 H ALA A 29 -4.339 -1.672 2.337 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.156 -0.025 4.258 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.092 -0.508 3.034 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.098 -1.967 3.204 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.041 -1.101 1.650 1.00 0.00 H new ATOM 414 N LEU A 30 -2.959 1.340 1.271 1.00 0.00 N ATOM 415 CA LEU A 30 -2.882 2.613 0.574 1.00 0.00 C ATOM 416 C LEU A 30 -3.991 3.536 1.083 1.00 0.00 C ATOM 417 O LEU A 30 -3.714 4.597 1.639 1.00 0.00 O ATOM 418 CB LEU A 30 -2.908 2.396 -0.940 1.00 0.00 C ATOM 419 CG LEU A 30 -1.546 2.246 -1.620 1.00 0.00 C ATOM 420 CD1 LEU A 30 -1.647 1.351 -2.857 1.00 0.00 C ATOM 421 CD2 LEU A 30 -0.943 3.613 -1.949 1.00 0.00 C ATOM 0 H LEU A 30 -2.857 0.520 0.673 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.934 3.107 0.786 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.496 1.503 -1.149 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.430 3.236 -1.398 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.868 1.755 -0.922 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -0.665 1.261 -3.322 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.002 0.363 -2.563 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.346 1.791 -3.568 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.025 3.477 -2.432 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -1.611 4.153 -2.620 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.813 4.184 -1.030 1.00 0.00 H new ATOM 433 N LEU A 31 -5.224 3.097 0.875 1.00 0.00 N ATOM 434 CA LEU A 31 -6.376 3.871 1.306 1.00 0.00 C ATOM 435 C LEU A 31 -6.117 4.426 2.708 1.00 0.00 C ATOM 436 O LEU A 31 -6.116 5.639 2.909 1.00 0.00 O ATOM 437 CB LEU A 31 -7.652 3.033 1.203 1.00 0.00 C ATOM 438 CG LEU A 31 -8.099 2.663 -0.213 1.00 0.00 C ATOM 439 CD1 LEU A 31 -8.482 1.184 -0.298 1.00 0.00 C ATOM 440 CD2 LEU A 31 -9.230 3.577 -0.688 1.00 0.00 C ATOM 0 H LEU A 31 -5.450 2.216 0.414 1.00 0.00 H new ATOM 0 HA LEU A 31 -6.529 4.726 0.648 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -7.505 2.113 1.768 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -8.462 3.579 1.687 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.257 2.817 -0.888 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.796 0.947 -1.315 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -7.622 0.570 -0.031 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -9.301 0.980 0.391 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.529 3.292 -1.697 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -10.083 3.480 -0.016 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -8.886 4.611 -0.690 1.00 0.00 H new ATOM 452 N ASN A 32 -5.903 3.511 3.642 1.00 0.00 N ATOM 453 CA ASN A 32 -5.643 3.894 5.019 1.00 0.00 C ATOM 454 C ASN A 32 -4.535 4.948 5.051 1.00 0.00 C ATOM 455 O ASN A 32 -4.735 6.050 5.558 1.00 0.00 O ATOM 456 CB ASN A 32 -5.177 2.694 5.846 1.00 0.00 C ATOM 457 CG ASN A 32 -6.338 2.091 6.639 1.00 0.00 C ATOM 458 OD1 ASN A 32 -6.324 2.024 7.858 1.00 0.00 O ATOM 459 ND2 ASN A 32 -7.342 1.657 5.883 1.00 0.00 N ATOM 0 H ASN A 32 -5.904 2.505 3.472 1.00 0.00 H new ATOM 0 HA ASN A 32 -6.569 4.285 5.440 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -4.750 1.938 5.187 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.387 3.004 6.530 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -8.164 1.238 6.318 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -7.290 1.743 4.868 1.00 0.00 H new ATOM 466 N THR A 33 -3.389 4.572 4.501 1.00 0.00 N ATOM 467 CA THR A 33 -2.248 5.472 4.460 1.00 0.00 C ATOM 468 C THR A 33 -2.463 6.556 3.401 1.00 0.00 C ATOM 469 O THR A 33 -3.576 7.051 3.231 1.00 0.00 O ATOM 470 CB THR A 33 -0.992 4.632 4.223 1.00 0.00 C ATOM 471 OG1 THR A 33 -1.093 4.232 2.859 1.00 0.00 O ATOM 472 CG2 THR A 33 -1.014 3.313 5.000 1.00 0.00 C ATOM 0 H THR A 33 -3.226 3.657 4.080 1.00 0.00 H new ATOM 0 HA THR A 33 -2.128 6.003 5.404 1.00 0.00 H new ATOM 0 HB THR A 33 -0.112 5.208 4.509 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.028 4.285 2.571 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.100 2.755 4.796 1.00 0.00 H new ATOM 0 HG22 THR A 33 -1.082 3.521 6.068 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.876 2.722 4.690 1.00 0.00 H new ATOM 480 N SER A 34 -1.379 6.893 2.718 1.00 0.00 N ATOM 481 CA SER A 34 -1.434 7.910 1.681 1.00 0.00 C ATOM 482 C SER A 34 -0.224 7.777 0.754 1.00 0.00 C ATOM 483 O SER A 34 -0.363 7.846 -0.467 1.00 0.00 O ATOM 484 CB SER A 34 -1.486 9.313 2.288 1.00 0.00 C ATOM 485 OG SER A 34 -2.785 9.891 2.187 1.00 0.00 O ATOM 0 H SER A 34 -0.458 6.480 2.862 1.00 0.00 H new ATOM 0 HA SER A 34 -2.346 7.760 1.102 1.00 0.00 H new ATOM 0 HB2 SER A 34 -1.191 9.266 3.336 1.00 0.00 H new ATOM 0 HB3 SER A 34 -0.764 9.954 1.782 1.00 0.00 H new ATOM 0 HG SER A 34 -3.458 9.234 2.464 1.00 0.00 H new ATOM 491 N THR A 35 0.935 7.589 1.368 1.00 0.00 N ATOM 492 CA THR A 35 2.167 7.447 0.612 1.00 0.00 C ATOM 493 C THR A 35 2.514 5.967 0.432 1.00 0.00 C ATOM 494 O THR A 35 1.832 5.096 0.970 1.00 0.00 O ATOM 495 CB THR A 35 3.258 8.243 1.332 1.00 0.00 C ATOM 496 OG1 THR A 35 3.199 7.775 2.677 1.00 0.00 O ATOM 497 CG2 THR A 35 2.922 9.731 1.440 1.00 0.00 C ATOM 0 H THR A 35 1.047 7.532 2.380 1.00 0.00 H new ATOM 0 HA THR A 35 2.062 7.850 -0.395 1.00 0.00 H new ATOM 0 HB THR A 35 4.204 8.122 0.804 1.00 0.00 H new ATOM 0 HG1 THR A 35 3.971 8.115 3.176 1.00 0.00 H new ATOM 0 HG21 THR A 35 3.728 10.249 1.959 1.00 0.00 H new ATOM 0 HG22 THR A 35 2.804 10.151 0.441 1.00 0.00 H new ATOM 0 HG23 THR A 35 1.993 9.855 1.997 1.00 0.00 H new ATOM 505 N MET A 36 3.573 5.729 -0.328 1.00 0.00 N ATOM 506 CA MET A 36 4.018 4.370 -0.586 1.00 0.00 C ATOM 507 C MET A 36 4.728 3.784 0.636 1.00 0.00 C ATOM 508 O MET A 36 4.343 2.727 1.134 1.00 0.00 O ATOM 509 CB MET A 36 4.972 4.364 -1.783 1.00 0.00 C ATOM 510 CG MET A 36 5.377 2.936 -2.154 1.00 0.00 C ATOM 511 SD MET A 36 6.018 2.896 -3.819 1.00 0.00 S ATOM 512 CE MET A 36 5.395 1.311 -4.353 1.00 0.00 C ATOM 0 H MET A 36 4.136 6.454 -0.773 1.00 0.00 H new ATOM 0 HA MET A 36 3.144 3.756 -0.803 1.00 0.00 H new ATOM 0 HB2 MET A 36 4.493 4.843 -2.637 1.00 0.00 H new ATOM 0 HB3 MET A 36 5.861 4.948 -1.547 1.00 0.00 H new ATOM 0 HG2 MET A 36 6.131 2.570 -1.457 1.00 0.00 H new ATOM 0 HG3 MET A 36 4.517 2.272 -2.071 1.00 0.00 H new ATOM 0 HE1 MET A 36 6.213 0.716 -4.759 1.00 0.00 H new ATOM 0 HE2 MET A 36 4.953 0.789 -3.504 1.00 0.00 H new ATOM 0 HE3 MET A 36 4.637 1.458 -5.122 1.00 0.00 H new ATOM 522 N GLU A 37 5.752 4.496 1.084 1.00 0.00 N ATOM 523 CA GLU A 37 6.518 4.059 2.238 1.00 0.00 C ATOM 524 C GLU A 37 5.583 3.531 3.328 1.00 0.00 C ATOM 525 O GLU A 37 5.758 2.414 3.812 1.00 0.00 O ATOM 526 CB GLU A 37 7.398 5.192 2.772 1.00 0.00 C ATOM 527 CG GLU A 37 8.780 5.168 2.117 1.00 0.00 C ATOM 528 CD GLU A 37 9.878 5.455 3.143 1.00 0.00 C ATOM 529 OE1 GLU A 37 9.856 6.574 3.700 1.00 0.00 O ATOM 530 OE2 GLU A 37 10.715 4.549 3.347 1.00 0.00 O ATOM 0 H GLU A 37 6.069 5.372 0.668 1.00 0.00 H new ATOM 0 HA GLU A 37 7.175 3.247 1.927 1.00 0.00 H new ATOM 0 HB2 GLU A 37 6.918 6.151 2.581 1.00 0.00 H new ATOM 0 HB3 GLU A 37 7.502 5.098 3.853 1.00 0.00 H new ATOM 0 HG2 GLU A 37 8.952 4.195 1.658 1.00 0.00 H new ATOM 0 HG3 GLU A 37 8.821 5.909 1.318 1.00 0.00 H new ATOM 537 N GLN A 38 4.611 4.359 3.681 1.00 0.00 N ATOM 538 CA GLN A 38 3.648 3.989 4.705 1.00 0.00 C ATOM 539 C GLN A 38 2.959 2.674 4.334 1.00 0.00 C ATOM 540 O GLN A 38 2.978 1.720 5.110 1.00 0.00 O ATOM 541 CB GLN A 38 2.623 5.104 4.921 1.00 0.00 C ATOM 542 CG GLN A 38 3.107 6.096 5.980 1.00 0.00 C ATOM 543 CD GLN A 38 2.032 7.142 6.283 1.00 0.00 C ATOM 544 OE1 GLN A 38 1.359 7.101 7.300 1.00 0.00 O ATOM 545 NE2 GLN A 38 1.910 8.079 5.347 1.00 0.00 N ATOM 0 H GLN A 38 4.469 5.285 3.277 1.00 0.00 H new ATOM 0 HA GLN A 38 4.182 3.844 5.644 1.00 0.00 H new ATOM 0 HB2 GLN A 38 2.446 5.627 3.981 1.00 0.00 H new ATOM 0 HB3 GLN A 38 1.671 4.673 5.230 1.00 0.00 H new ATOM 0 HG2 GLN A 38 3.366 5.561 6.893 1.00 0.00 H new ATOM 0 HG3 GLN A 38 4.014 6.591 5.632 1.00 0.00 H new ATOM 0 HE21 GLN A 38 2.506 8.054 4.520 1.00 0.00 H new ATOM 0 HE22 GLN A 38 1.221 8.823 5.457 1.00 0.00 H new ATOM 554 N ALA A 39 2.367 2.667 3.149 1.00 0.00 N ATOM 555 CA ALA A 39 1.673 1.485 2.667 1.00 0.00 C ATOM 556 C ALA A 39 2.487 0.239 3.023 1.00 0.00 C ATOM 557 O ALA A 39 1.944 -0.734 3.543 1.00 0.00 O ATOM 558 CB ALA A 39 1.433 1.612 1.161 1.00 0.00 C ATOM 0 H ALA A 39 2.354 3.461 2.508 1.00 0.00 H new ATOM 0 HA ALA A 39 0.699 1.391 3.147 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.912 0.725 0.799 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.826 2.495 0.963 1.00 0.00 H new ATOM 0 HB3 ALA A 39 2.389 1.706 0.647 1.00 0.00 H new ATOM 564 N THR A 40 3.777 0.311 2.730 1.00 0.00 N ATOM 565 CA THR A 40 4.672 -0.799 3.013 1.00 0.00 C ATOM 566 C THR A 40 4.488 -1.277 4.455 1.00 0.00 C ATOM 567 O THR A 40 4.198 -2.449 4.691 1.00 0.00 O ATOM 568 CB THR A 40 6.100 -0.347 2.700 1.00 0.00 C ATOM 569 OG1 THR A 40 5.963 0.450 1.527 1.00 0.00 O ATOM 570 CG2 THR A 40 6.998 -1.505 2.261 1.00 0.00 C ATOM 0 H THR A 40 4.224 1.120 2.300 1.00 0.00 H new ATOM 0 HA THR A 40 4.444 -1.661 2.386 1.00 0.00 H new ATOM 0 HB THR A 40 6.530 0.132 3.580 1.00 0.00 H new ATOM 0 HG1 THR A 40 6.843 0.786 1.255 1.00 0.00 H new ATOM 0 HG21 THR A 40 8.000 -1.129 2.051 1.00 0.00 H new ATOM 0 HG22 THR A 40 7.048 -2.248 3.057 1.00 0.00 H new ATOM 0 HG23 THR A 40 6.587 -1.964 1.362 1.00 0.00 H new ATOM 578 N GLU A 41 4.664 -0.346 5.381 1.00 0.00 N ATOM 579 CA GLU A 41 4.522 -0.658 6.792 1.00 0.00 C ATOM 580 C GLU A 41 3.244 -1.465 7.031 1.00 0.00 C ATOM 581 O GLU A 41 3.301 -2.603 7.494 1.00 0.00 O ATOM 582 CB GLU A 41 4.532 0.616 7.639 1.00 0.00 C ATOM 583 CG GLU A 41 4.856 0.300 9.101 1.00 0.00 C ATOM 584 CD GLU A 41 6.331 -0.068 9.268 1.00 0.00 C ATOM 585 OE1 GLU A 41 6.651 -1.253 9.031 1.00 0.00 O ATOM 586 OE2 GLU A 41 7.107 0.843 9.630 1.00 0.00 O ATOM 0 H GLU A 41 4.904 0.625 5.181 1.00 0.00 H new ATOM 0 HA GLU A 41 5.374 -1.265 7.097 1.00 0.00 H new ATOM 0 HB2 GLU A 41 5.268 1.315 7.242 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.561 1.107 7.576 1.00 0.00 H new ATOM 0 HG2 GLU A 41 4.620 1.163 9.724 1.00 0.00 H new ATOM 0 HG3 GLU A 41 4.231 -0.523 9.446 1.00 0.00 H new ATOM 593 N TYR A 42 2.120 -0.844 6.704 1.00 0.00 N ATOM 594 CA TYR A 42 0.830 -1.490 6.877 1.00 0.00 C ATOM 595 C TYR A 42 0.911 -2.977 6.529 1.00 0.00 C ATOM 596 O TYR A 42 0.556 -3.829 7.342 1.00 0.00 O ATOM 597 CB TYR A 42 -0.122 -0.800 5.898 1.00 0.00 C ATOM 598 CG TYR A 42 -1.592 -1.180 6.087 1.00 0.00 C ATOM 599 CD1 TYR A 42 -2.102 -2.296 5.456 1.00 0.00 C ATOM 600 CD2 TYR A 42 -2.407 -0.407 6.888 1.00 0.00 C ATOM 601 CE1 TYR A 42 -3.486 -2.654 5.634 1.00 0.00 C ATOM 602 CE2 TYR A 42 -3.791 -0.765 7.066 1.00 0.00 C ATOM 603 CZ TYR A 42 -4.262 -1.871 6.430 1.00 0.00 C ATOM 604 OH TYR A 42 -5.568 -2.209 6.598 1.00 0.00 O ATOM 0 H TYR A 42 2.076 0.100 6.320 1.00 0.00 H new ATOM 0 HA TYR A 42 0.496 -1.410 7.911 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -0.020 0.280 6.007 1.00 0.00 H new ATOM 0 HB3 TYR A 42 0.178 -1.047 4.880 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -1.464 -2.901 4.829 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -2.007 0.467 7.382 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -3.898 -3.525 5.146 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -4.440 -0.169 7.690 1.00 0.00 H new ATOM 0 HH TYR A 42 -6.000 -1.561 7.193 1.00 0.00 H new ATOM 614 N LEU A 43 1.380 -3.244 5.319 1.00 0.00 N ATOM 615 CA LEU A 43 1.511 -4.614 4.853 1.00 0.00 C ATOM 616 C LEU A 43 2.542 -5.345 5.716 1.00 0.00 C ATOM 617 O LEU A 43 2.218 -6.332 6.374 1.00 0.00 O ATOM 618 CB LEU A 43 1.831 -4.643 3.357 1.00 0.00 C ATOM 619 CG LEU A 43 0.687 -4.252 2.419 1.00 0.00 C ATOM 620 CD1 LEU A 43 1.215 -3.518 1.185 1.00 0.00 C ATOM 621 CD2 LEU A 43 -0.155 -5.473 2.043 1.00 0.00 C ATOM 0 H LEU A 43 1.674 -2.535 4.647 1.00 0.00 H new ATOM 0 HA LEU A 43 0.566 -5.146 4.964 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.671 -3.973 3.172 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.161 -5.648 3.096 1.00 0.00 H new ATOM 0 HG LEU A 43 0.033 -3.560 2.949 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.381 -3.252 0.535 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.736 -2.613 1.496 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.904 -4.166 0.643 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.961 -5.168 1.376 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.474 -6.208 1.540 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.578 -5.915 2.945 1.00 0.00 H new ATOM 633 N LEU A 44 3.763 -4.832 5.685 1.00 0.00 N ATOM 634 CA LEU A 44 4.843 -5.423 6.456 1.00 0.00 C ATOM 635 C LEU A 44 4.319 -5.822 7.837 1.00 0.00 C ATOM 636 O LEU A 44 4.466 -6.970 8.253 1.00 0.00 O ATOM 637 CB LEU A 44 6.047 -4.480 6.504 1.00 0.00 C ATOM 638 CG LEU A 44 7.143 -4.737 5.468 1.00 0.00 C ATOM 639 CD1 LEU A 44 8.176 -3.609 5.471 1.00 0.00 C ATOM 640 CD2 LEU A 44 7.789 -6.108 5.682 1.00 0.00 C ATOM 0 H LEU A 44 4.028 -4.013 5.138 1.00 0.00 H new ATOM 0 HA LEU A 44 5.200 -6.333 5.975 1.00 0.00 H new ATOM 0 HB2 LEU A 44 5.688 -3.458 6.378 1.00 0.00 H new ATOM 0 HB3 LEU A 44 6.492 -4.542 7.497 1.00 0.00 H new ATOM 0 HG LEU A 44 6.683 -4.749 4.480 1.00 0.00 H new ATOM 0 HD11 LEU A 44 8.944 -3.817 4.726 1.00 0.00 H new ATOM 0 HD12 LEU A 44 7.685 -2.665 5.233 1.00 0.00 H new ATOM 0 HD13 LEU A 44 8.636 -3.540 6.457 1.00 0.00 H new ATOM 0 HD21 LEU A 44 8.565 -6.266 4.933 1.00 0.00 H new ATOM 0 HD22 LEU A 44 8.232 -6.150 6.677 1.00 0.00 H new ATOM 0 HD23 LEU A 44 7.031 -6.886 5.589 1.00 0.00 H new