USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=8 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 180:sc= 0.0389 USER MOD Set 1.2: A 38 GLN : amide:sc= 0 X(o=0.039,f=0.022) USER MOD Set 2.1: A 11 GLN : amide:sc= -3.43! K(o=-7.8!,f=-3.3) USER MOD Set 2.2: A 12 GLN : amide:sc= -1.39 K(o=-7.8,f=-4.6!) USER MOD Set 2.3: A 15 GLN : amide:sc= -0.603 K(o=-7.8,f=-5!) USER MOD Set 2.4: A 36 MET CE :methyl 163:sc= -2.41 (180deg=-1.78) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 GLN : amide:sc= -0.143 K(o=-0.14,f=-0.99) USER MOD Single : A 17 MET CE :methyl 180:sc= -1.1 (180deg=-1.1) USER MOD Single : A 19 MET CE :methyl 179:sc= -1.21 (180deg=-1.24) USER MOD Single : A 22 THR OG1 : rot 22:sc= 0.148 USER MOD Single : A 25 HIS : no HD1:sc= -9.98! C(o=-10!,f=-9.1!) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -0.993 K(o=-0.99,f=-0.3) USER MOD Single : A 33 THR OG1 : rot -95:sc= -1.24! USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0.12 USER MOD Single : A 42 TYR OH : rot 180:sc= -1.38 USER MOD ----------------------------------------------------------------- ATOM 96 N GLN A 10 -3.106 2.291 -8.317 1.00 0.00 N ATOM 97 CA GLN A 10 -2.727 0.922 -8.621 1.00 0.00 C ATOM 98 C GLN A 10 -1.215 0.744 -8.470 1.00 0.00 C ATOM 99 O GLN A 10 -0.749 -0.321 -8.068 1.00 0.00 O ATOM 100 CB GLN A 10 -3.187 0.524 -10.025 1.00 0.00 C ATOM 101 CG GLN A 10 -2.189 0.998 -11.084 1.00 0.00 C ATOM 102 CD GLN A 10 -2.622 0.553 -12.483 1.00 0.00 C ATOM 103 OE1 GLN A 10 -2.446 -0.587 -12.882 1.00 0.00 O ATOM 104 NE2 GLN A 10 -3.196 1.512 -13.203 1.00 0.00 N ATOM 0 HA GLN A 10 -3.225 0.262 -7.910 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.297 -0.559 -10.082 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -4.168 0.955 -10.226 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -2.109 2.085 -11.053 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -1.200 0.599 -10.861 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -3.313 2.445 -12.808 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -3.520 1.314 -14.150 1.00 0.00 H new ATOM 113 N GLN A 11 -0.490 1.803 -8.799 1.00 0.00 N ATOM 114 CA GLN A 11 0.960 1.777 -8.705 1.00 0.00 C ATOM 115 C GLN A 11 1.395 1.060 -7.425 1.00 0.00 C ATOM 116 O GLN A 11 1.903 -0.059 -7.479 1.00 0.00 O ATOM 117 CB GLN A 11 1.538 3.192 -8.764 1.00 0.00 C ATOM 118 CG GLN A 11 2.894 3.200 -9.473 1.00 0.00 C ATOM 119 CD GLN A 11 4.012 3.618 -8.515 1.00 0.00 C ATOM 120 OE1 GLN A 11 4.711 4.595 -8.725 1.00 0.00 O ATOM 121 NE2 GLN A 11 4.139 2.826 -7.455 1.00 0.00 N ATOM 0 H GLN A 11 -0.880 2.685 -9.131 1.00 0.00 H new ATOM 0 HA GLN A 11 1.351 1.224 -9.559 1.00 0.00 H new ATOM 0 HB2 GLN A 11 0.845 3.850 -9.288 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.649 3.586 -7.754 1.00 0.00 H new ATOM 0 HG2 GLN A 11 3.105 2.208 -9.873 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.861 3.885 -10.320 1.00 0.00 H new ATOM 0 HE21 GLN A 11 3.520 2.024 -7.341 1.00 0.00 H new ATOM 0 HE22 GLN A 11 4.856 3.021 -6.756 1.00 0.00 H new ATOM 130 N GLN A 12 1.181 1.734 -6.305 1.00 0.00 N ATOM 131 CA GLN A 12 1.545 1.175 -5.014 1.00 0.00 C ATOM 132 C GLN A 12 0.973 -0.236 -4.866 1.00 0.00 C ATOM 133 O GLN A 12 1.686 -1.161 -4.480 1.00 0.00 O ATOM 134 CB GLN A 12 1.074 2.079 -3.873 1.00 0.00 C ATOM 135 CG GLN A 12 2.014 3.274 -3.697 1.00 0.00 C ATOM 136 CD GLN A 12 1.442 4.525 -4.368 1.00 0.00 C ATOM 137 OE1 GLN A 12 0.663 5.267 -3.794 1.00 0.00 O ATOM 138 NE2 GLN A 12 1.871 4.715 -5.613 1.00 0.00 N ATOM 0 H GLN A 12 0.760 2.662 -6.265 1.00 0.00 H new ATOM 0 HA GLN A 12 2.632 1.113 -4.960 1.00 0.00 H new ATOM 0 HB2 GLN A 12 0.064 2.433 -4.078 1.00 0.00 H new ATOM 0 HB3 GLN A 12 1.029 1.507 -2.946 1.00 0.00 H new ATOM 0 HG2 GLN A 12 2.170 3.465 -2.635 1.00 0.00 H new ATOM 0 HG3 GLN A 12 2.989 3.041 -4.125 1.00 0.00 H new ATOM 0 HE21 GLN A 12 2.524 4.054 -6.034 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.547 5.522 -6.147 1.00 0.00 H new ATOM 147 N LEU A 13 -0.308 -0.357 -5.181 1.00 0.00 N ATOM 148 CA LEU A 13 -0.984 -1.640 -5.088 1.00 0.00 C ATOM 149 C LEU A 13 -0.088 -2.728 -5.685 1.00 0.00 C ATOM 150 O LEU A 13 0.407 -3.593 -4.966 1.00 0.00 O ATOM 151 CB LEU A 13 -2.370 -1.564 -5.730 1.00 0.00 C ATOM 152 CG LEU A 13 -2.965 -2.892 -6.203 1.00 0.00 C ATOM 153 CD1 LEU A 13 -3.584 -3.662 -5.036 1.00 0.00 C ATOM 154 CD2 LEU A 13 -3.965 -2.671 -7.340 1.00 0.00 C ATOM 0 H LEU A 13 -0.896 0.413 -5.501 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.156 -1.905 -4.045 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.057 -1.116 -5.012 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.316 -0.888 -6.584 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.157 -3.506 -6.601 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.000 -4.602 -5.400 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.817 -3.869 -4.289 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.377 -3.065 -4.586 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.373 -3.631 -7.657 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.775 -2.029 -6.993 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.460 -2.195 -8.181 1.00 0.00 H new ATOM 166 N GLN A 14 0.092 -2.647 -6.996 1.00 0.00 N ATOM 167 CA GLN A 14 0.919 -3.614 -7.698 1.00 0.00 C ATOM 168 C GLN A 14 2.317 -3.666 -7.078 1.00 0.00 C ATOM 169 O GLN A 14 2.805 -4.739 -6.728 1.00 0.00 O ATOM 170 CB GLN A 14 0.993 -3.290 -9.191 1.00 0.00 C ATOM 171 CG GLN A 14 0.234 -4.331 -10.017 1.00 0.00 C ATOM 172 CD GLN A 14 0.907 -5.702 -9.920 1.00 0.00 C ATOM 173 OE1 GLN A 14 2.100 -5.823 -9.695 1.00 0.00 O ATOM 174 NE2 GLN A 14 0.077 -6.726 -10.102 1.00 0.00 N ATOM 0 H GLN A 14 -0.320 -1.927 -7.590 1.00 0.00 H new ATOM 0 HA GLN A 14 0.461 -4.598 -7.596 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.574 -2.300 -9.373 1.00 0.00 H new ATOM 0 HB3 GLN A 14 2.035 -3.258 -9.509 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.795 -4.401 -9.664 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.193 -4.015 -11.059 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.911 -6.555 -10.287 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.429 -7.682 -10.057 1.00 0.00 H new ATOM 183 N GLN A 15 2.922 -2.493 -6.962 1.00 0.00 N ATOM 184 CA GLN A 15 4.254 -2.391 -6.391 1.00 0.00 C ATOM 185 C GLN A 15 4.372 -3.287 -5.156 1.00 0.00 C ATOM 186 O GLN A 15 5.279 -4.113 -5.069 1.00 0.00 O ATOM 187 CB GLN A 15 4.594 -0.939 -6.049 1.00 0.00 C ATOM 188 CG GLN A 15 5.418 -0.292 -7.164 1.00 0.00 C ATOM 189 CD GLN A 15 6.902 -0.246 -6.793 1.00 0.00 C ATOM 190 OE1 GLN A 15 7.347 -0.847 -5.829 1.00 0.00 O ATOM 191 NE2 GLN A 15 7.640 0.500 -7.610 1.00 0.00 N ATOM 0 H GLN A 15 2.514 -1.605 -7.254 1.00 0.00 H new ATOM 0 HA GLN A 15 4.974 -2.733 -7.134 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.675 -0.373 -5.896 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.151 -0.903 -5.113 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.288 -0.853 -8.089 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.054 0.719 -7.350 1.00 0.00 H new ATOM 0 HE21 GLN A 15 7.204 0.977 -8.399 1.00 0.00 H new ATOM 0 HE22 GLN A 15 8.642 0.595 -7.447 1.00 0.00 H new ATOM 200 N LEU A 16 3.441 -3.094 -4.233 1.00 0.00 N ATOM 201 CA LEU A 16 3.429 -3.875 -3.008 1.00 0.00 C ATOM 202 C LEU A 16 3.028 -5.316 -3.330 1.00 0.00 C ATOM 203 O LEU A 16 3.793 -6.247 -3.083 1.00 0.00 O ATOM 204 CB LEU A 16 2.539 -3.209 -1.957 1.00 0.00 C ATOM 205 CG LEU A 16 2.820 -1.731 -1.678 1.00 0.00 C ATOM 206 CD1 LEU A 16 1.677 -1.096 -0.884 1.00 0.00 C ATOM 207 CD2 LEU A 16 4.171 -1.552 -0.982 1.00 0.00 C ATOM 0 H LEU A 16 2.690 -2.408 -4.309 1.00 0.00 H new ATOM 0 HA LEU A 16 4.427 -3.912 -2.570 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.501 -3.307 -2.274 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.640 -3.760 -1.022 1.00 0.00 H new ATOM 0 HG LEU A 16 2.878 -1.208 -2.632 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.902 -0.046 -0.699 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.751 -1.174 -1.454 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.562 -1.615 0.067 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.346 -0.493 -0.795 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.167 -2.092 -0.035 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.963 -1.944 -1.619 1.00 0.00 H new ATOM 219 N MET A 17 1.829 -5.455 -3.875 1.00 0.00 N ATOM 220 CA MET A 17 1.317 -6.767 -4.234 1.00 0.00 C ATOM 221 C MET A 17 2.430 -7.656 -4.791 1.00 0.00 C ATOM 222 O MET A 17 2.501 -8.842 -4.470 1.00 0.00 O ATOM 223 CB MET A 17 0.212 -6.615 -5.281 1.00 0.00 C ATOM 224 CG MET A 17 -1.126 -6.275 -4.622 1.00 0.00 C ATOM 225 SD MET A 17 -2.251 -7.652 -4.777 1.00 0.00 S ATOM 226 CE MET A 17 -2.911 -7.331 -6.404 1.00 0.00 C ATOM 0 H MET A 17 1.197 -4.681 -4.077 1.00 0.00 H new ATOM 0 HA MET A 17 0.916 -7.238 -3.336 1.00 0.00 H new ATOM 0 HB2 MET A 17 0.482 -5.831 -5.989 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.116 -7.539 -5.850 1.00 0.00 H new ATOM 0 HG2 MET A 17 -0.972 -6.037 -3.569 1.00 0.00 H new ATOM 0 HG3 MET A 17 -1.556 -5.389 -5.089 1.00 0.00 H new ATOM 0 HE1 MET A 17 -3.636 -8.103 -6.661 1.00 0.00 H new ATOM 0 HE2 MET A 17 -3.400 -6.357 -6.413 1.00 0.00 H new ATOM 0 HE3 MET A 17 -2.101 -7.337 -7.133 1.00 0.00 H new ATOM 236 N ASP A 18 3.272 -7.050 -5.615 1.00 0.00 N ATOM 237 CA ASP A 18 4.378 -7.772 -6.220 1.00 0.00 C ATOM 238 C ASP A 18 5.215 -8.428 -5.120 1.00 0.00 C ATOM 239 O ASP A 18 5.479 -9.628 -5.168 1.00 0.00 O ATOM 240 CB ASP A 18 5.288 -6.827 -7.007 1.00 0.00 C ATOM 241 CG ASP A 18 5.877 -7.416 -8.290 1.00 0.00 C ATOM 242 OD1 ASP A 18 5.132 -7.451 -9.293 1.00 0.00 O ATOM 243 OD2 ASP A 18 7.060 -7.819 -8.239 1.00 0.00 O ATOM 0 H ASP A 18 3.210 -6.066 -5.878 1.00 0.00 H new ATOM 0 HA ASP A 18 3.963 -8.519 -6.897 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.722 -5.931 -7.263 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.107 -6.513 -6.360 1.00 0.00 H new ATOM 248 N MET A 19 5.609 -7.611 -4.154 1.00 0.00 N ATOM 249 CA MET A 19 6.411 -8.097 -3.044 1.00 0.00 C ATOM 250 C MET A 19 5.861 -9.420 -2.507 1.00 0.00 C ATOM 251 O MET A 19 6.611 -10.242 -1.985 1.00 0.00 O ATOM 252 CB MET A 19 6.417 -7.054 -1.924 1.00 0.00 C ATOM 253 CG MET A 19 7.141 -5.780 -2.364 1.00 0.00 C ATOM 254 SD MET A 19 6.667 -4.415 -1.317 1.00 0.00 S ATOM 255 CE MET A 19 7.074 -5.096 0.283 1.00 0.00 C ATOM 0 H MET A 19 5.388 -6.616 -4.117 1.00 0.00 H new ATOM 0 HA MET A 19 7.427 -8.266 -3.401 1.00 0.00 H new ATOM 0 HB2 MET A 19 5.392 -6.814 -1.640 1.00 0.00 H new ATOM 0 HB3 MET A 19 6.904 -7.467 -1.041 1.00 0.00 H new ATOM 0 HG2 MET A 19 8.220 -5.929 -2.314 1.00 0.00 H new ATOM 0 HG3 MET A 19 6.898 -5.554 -3.402 1.00 0.00 H new ATOM 0 HE1 MET A 19 6.855 -4.361 1.058 1.00 0.00 H new ATOM 0 HE2 MET A 19 6.482 -5.994 0.457 1.00 0.00 H new ATOM 0 HE3 MET A 19 8.134 -5.349 0.312 1.00 0.00 H new ATOM 265 N GLY A 20 4.554 -9.583 -2.655 1.00 0.00 N ATOM 266 CA GLY A 20 3.894 -10.792 -2.191 1.00 0.00 C ATOM 267 C GLY A 20 2.882 -10.476 -1.089 1.00 0.00 C ATOM 268 O GLY A 20 3.072 -10.864 0.063 1.00 0.00 O ATOM 0 H GLY A 20 3.935 -8.899 -3.089 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.388 -11.278 -3.026 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.637 -11.495 -1.816 1.00 0.00 H new ATOM 272 N PHE A 21 1.828 -9.774 -1.480 1.00 0.00 N ATOM 273 CA PHE A 21 0.786 -9.402 -0.539 1.00 0.00 C ATOM 274 C PHE A 21 -0.603 -9.628 -1.141 1.00 0.00 C ATOM 275 O PHE A 21 -0.725 -9.973 -2.315 1.00 0.00 O ATOM 276 CB PHE A 21 0.963 -7.912 -0.242 1.00 0.00 C ATOM 277 CG PHE A 21 2.045 -7.609 0.797 1.00 0.00 C ATOM 278 CD1 PHE A 21 2.072 -8.296 1.970 1.00 0.00 C ATOM 279 CD2 PHE A 21 2.979 -6.652 0.547 1.00 0.00 C ATOM 280 CE1 PHE A 21 3.076 -8.014 2.934 1.00 0.00 C ATOM 281 CE2 PHE A 21 3.983 -6.371 1.511 1.00 0.00 C ATOM 282 CZ PHE A 21 4.011 -7.058 2.684 1.00 0.00 C ATOM 0 H PHE A 21 1.674 -9.453 -2.436 1.00 0.00 H new ATOM 0 HA PHE A 21 0.865 -10.009 0.363 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.209 -7.394 -1.169 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.014 -7.506 0.108 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.330 -9.056 2.169 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.957 -6.106 -0.385 1.00 0.00 H new ATOM 0 HE1 PHE A 21 3.097 -8.559 3.866 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.725 -5.611 1.312 1.00 0.00 H new ATOM 0 HZ PHE A 21 4.775 -6.845 3.417 1.00 0.00 H new ATOM 292 N THR A 22 -1.613 -9.424 -0.309 1.00 0.00 N ATOM 293 CA THR A 22 -2.988 -9.602 -0.744 1.00 0.00 C ATOM 294 C THR A 22 -3.586 -8.263 -1.183 1.00 0.00 C ATOM 295 O THR A 22 -3.485 -7.269 -0.465 1.00 0.00 O ATOM 296 CB THR A 22 -3.763 -10.268 0.395 1.00 0.00 C ATOM 297 OG1 THR A 22 -3.590 -9.382 1.497 1.00 0.00 O ATOM 298 CG2 THR A 22 -3.112 -11.573 0.860 1.00 0.00 C ATOM 0 H THR A 22 -1.507 -9.137 0.664 1.00 0.00 H new ATOM 0 HA THR A 22 -3.045 -10.251 -1.618 1.00 0.00 H new ATOM 0 HB THR A 22 -4.785 -10.467 0.072 1.00 0.00 H new ATOM 0 HG1 THR A 22 -3.365 -8.488 1.166 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.701 -12.005 1.669 1.00 0.00 H new ATOM 0 HG22 THR A 22 -3.069 -12.275 0.027 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.102 -11.369 1.215 1.00 0.00 H new ATOM 306 N ARG A 23 -4.195 -8.281 -2.359 1.00 0.00 N ATOM 307 CA ARG A 23 -4.808 -7.081 -2.902 1.00 0.00 C ATOM 308 C ARG A 23 -5.726 -6.436 -1.861 1.00 0.00 C ATOM 309 O ARG A 23 -5.759 -5.213 -1.731 1.00 0.00 O ATOM 310 CB ARG A 23 -5.619 -7.398 -4.160 1.00 0.00 C ATOM 311 CG ARG A 23 -6.237 -6.128 -4.749 1.00 0.00 C ATOM 312 CD ARG A 23 -6.512 -6.294 -6.245 1.00 0.00 C ATOM 313 NE ARG A 23 -6.806 -4.979 -6.855 1.00 0.00 N ATOM 314 CZ ARG A 23 -7.300 -4.817 -8.090 1.00 0.00 C ATOM 315 NH1 ARG A 23 -7.558 -5.887 -8.854 1.00 0.00 N ATOM 316 NH2 ARG A 23 -7.537 -3.585 -8.562 1.00 0.00 N ATOM 0 H ARG A 23 -4.277 -9.107 -2.951 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.007 -6.389 -3.164 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.976 -7.871 -4.902 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.407 -8.112 -3.919 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.166 -5.896 -4.228 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.564 -5.285 -4.591 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.649 -6.746 -6.734 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.354 -6.970 -6.395 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.621 -4.143 -6.301 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.378 -6.825 -8.496 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.934 -5.764 -9.794 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.341 -2.770 -7.981 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.913 -3.463 -9.502 1.00 0.00 H new ATOM 330 N GLU A 24 -6.447 -7.287 -1.147 1.00 0.00 N ATOM 331 CA GLU A 24 -7.362 -6.816 -0.122 1.00 0.00 C ATOM 332 C GLU A 24 -6.652 -5.836 0.814 1.00 0.00 C ATOM 333 O GLU A 24 -7.018 -4.664 0.886 1.00 0.00 O ATOM 334 CB GLU A 24 -7.959 -7.987 0.661 1.00 0.00 C ATOM 335 CG GLU A 24 -9.277 -7.587 1.327 1.00 0.00 C ATOM 336 CD GLU A 24 -10.372 -8.617 1.039 1.00 0.00 C ATOM 337 OE1 GLU A 24 -10.054 -9.822 1.130 1.00 0.00 O ATOM 338 OE2 GLU A 24 -11.501 -8.175 0.736 1.00 0.00 O ATOM 0 H GLU A 24 -6.416 -8.300 -1.258 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.184 -6.292 -0.610 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -8.128 -8.829 -0.010 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -7.251 -8.320 1.420 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.132 -7.497 2.404 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -9.589 -6.608 0.964 1.00 0.00 H new ATOM 345 N HIS A 25 -5.648 -6.352 1.508 1.00 0.00 N ATOM 346 CA HIS A 25 -4.883 -5.538 2.437 1.00 0.00 C ATOM 347 C HIS A 25 -4.187 -4.408 1.675 1.00 0.00 C ATOM 348 O HIS A 25 -4.274 -3.245 2.066 1.00 0.00 O ATOM 349 CB HIS A 25 -3.907 -6.401 3.240 1.00 0.00 C ATOM 350 CG HIS A 25 -3.573 -5.843 4.603 1.00 0.00 C ATOM 351 ND1 HIS A 25 -2.375 -5.207 4.879 1.00 0.00 N ATOM 352 CD2 HIS A 25 -4.292 -5.831 5.762 1.00 0.00 C ATOM 353 CE1 HIS A 25 -2.383 -4.835 6.151 1.00 0.00 C ATOM 354 NE2 HIS A 25 -3.571 -5.223 6.696 1.00 0.00 N ATOM 0 H HIS A 25 -5.347 -7.324 1.445 1.00 0.00 H new ATOM 0 HA HIS A 25 -5.554 -5.080 3.164 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -4.333 -7.397 3.361 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -2.985 -6.516 2.670 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -5.280 -6.246 5.897 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.588 -4.316 6.666 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -3.859 -5.071 7.663 1.00 0.00 H new ATOM 362 N ALA A 26 -3.511 -4.790 0.601 1.00 0.00 N ATOM 363 CA ALA A 26 -2.800 -3.824 -0.219 1.00 0.00 C ATOM 364 C ALA A 26 -3.701 -2.613 -0.468 1.00 0.00 C ATOM 365 O ALA A 26 -3.286 -1.473 -0.260 1.00 0.00 O ATOM 366 CB ALA A 26 -2.349 -4.492 -1.519 1.00 0.00 C ATOM 0 H ALA A 26 -3.441 -5.756 0.280 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.905 -3.470 0.293 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.816 -3.767 -2.134 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.689 -5.328 -1.288 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.221 -4.857 -2.062 1.00 0.00 H new ATOM 372 N MET A 27 -4.917 -2.900 -0.909 1.00 0.00 N ATOM 373 CA MET A 27 -5.879 -1.848 -1.188 1.00 0.00 C ATOM 374 C MET A 27 -6.128 -0.989 0.053 1.00 0.00 C ATOM 375 O MET A 27 -5.887 0.217 0.036 1.00 0.00 O ATOM 376 CB MET A 27 -7.198 -2.472 -1.651 1.00 0.00 C ATOM 377 CG MET A 27 -7.434 -2.213 -3.140 1.00 0.00 C ATOM 378 SD MET A 27 -8.136 -0.588 -3.373 1.00 0.00 S ATOM 379 CE MET A 27 -8.127 -0.499 -5.155 1.00 0.00 C ATOM 0 H MET A 27 -5.258 -3.846 -1.080 1.00 0.00 H new ATOM 0 HA MET A 27 -5.474 -1.209 -1.973 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.182 -3.546 -1.463 1.00 0.00 H new ATOM 0 HB3 MET A 27 -8.023 -2.059 -1.071 1.00 0.00 H new ATOM 0 HG2 MET A 27 -6.494 -2.294 -3.685 1.00 0.00 H new ATOM 0 HG3 MET A 27 -8.104 -2.970 -3.547 1.00 0.00 H new ATOM 0 HE1 MET A 27 -8.536 0.460 -5.473 1.00 0.00 H new ATOM 0 HE2 MET A 27 -7.104 -0.596 -5.519 1.00 0.00 H new ATOM 0 HE3 MET A 27 -8.735 -1.307 -5.563 1.00 0.00 H new ATOM 389 N GLU A 28 -6.609 -1.644 1.100 1.00 0.00 N ATOM 390 CA GLU A 28 -6.893 -0.955 2.347 1.00 0.00 C ATOM 391 C GLU A 28 -5.658 -0.188 2.824 1.00 0.00 C ATOM 392 O GLU A 28 -5.768 0.944 3.292 1.00 0.00 O ATOM 393 CB GLU A 28 -7.377 -1.935 3.417 1.00 0.00 C ATOM 394 CG GLU A 28 -7.759 -1.199 4.703 1.00 0.00 C ATOM 395 CD GLU A 28 -9.186 -0.653 4.618 1.00 0.00 C ATOM 396 OE1 GLU A 28 -9.363 0.362 3.910 1.00 0.00 O ATOM 397 OE2 GLU A 28 -10.066 -1.262 5.262 1.00 0.00 O ATOM 0 H GLU A 28 -6.809 -2.644 1.110 1.00 0.00 H new ATOM 0 HA GLU A 28 -7.695 -0.238 2.168 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -8.237 -2.491 3.043 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.594 -2.663 3.629 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -7.675 -1.876 5.553 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -7.062 -0.380 4.878 1.00 0.00 H new ATOM 404 N ALA A 29 -4.510 -0.835 2.687 1.00 0.00 N ATOM 405 CA ALA A 29 -3.255 -0.228 3.098 1.00 0.00 C ATOM 406 C ALA A 29 -3.165 1.186 2.522 1.00 0.00 C ATOM 407 O ALA A 29 -3.231 2.167 3.261 1.00 0.00 O ATOM 408 CB ALA A 29 -2.090 -1.114 2.654 1.00 0.00 C ATOM 0 H ALA A 29 -4.422 -1.773 2.297 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.206 -0.145 4.184 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.149 -0.659 2.962 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.185 -2.098 3.114 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.105 -1.218 1.569 1.00 0.00 H new ATOM 414 N LEU A 30 -3.017 1.247 1.207 1.00 0.00 N ATOM 415 CA LEU A 30 -2.917 2.525 0.523 1.00 0.00 C ATOM 416 C LEU A 30 -3.986 3.474 1.066 1.00 0.00 C ATOM 417 O LEU A 30 -3.665 4.510 1.647 1.00 0.00 O ATOM 418 CB LEU A 30 -2.982 2.328 -0.993 1.00 0.00 C ATOM 419 CG LEU A 30 -1.643 2.111 -1.700 1.00 0.00 C ATOM 420 CD1 LEU A 30 -1.810 1.214 -2.928 1.00 0.00 C ATOM 421 CD2 LEU A 30 -0.986 3.447 -2.052 1.00 0.00 C ATOM 0 H LEU A 30 -2.964 0.432 0.597 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.950 2.988 0.720 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.623 1.471 -1.201 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.465 3.201 -1.432 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.974 1.594 -1.012 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -0.843 1.076 -3.412 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.203 0.245 -2.620 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.503 1.681 -3.628 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.036 3.264 -2.554 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -1.643 4.012 -2.713 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.811 4.018 -1.140 1.00 0.00 H new ATOM 433 N LEU A 31 -5.236 3.087 0.858 1.00 0.00 N ATOM 434 CA LEU A 31 -6.355 3.891 1.320 1.00 0.00 C ATOM 435 C LEU A 31 -6.038 4.449 2.709 1.00 0.00 C ATOM 436 O LEU A 31 -6.021 5.664 2.905 1.00 0.00 O ATOM 437 CB LEU A 31 -7.654 3.084 1.265 1.00 0.00 C ATOM 438 CG LEU A 31 -8.255 2.876 -0.127 1.00 0.00 C ATOM 439 CD1 LEU A 31 -8.603 1.405 -0.360 1.00 0.00 C ATOM 440 CD2 LEU A 31 -9.462 3.792 -0.345 1.00 0.00 C ATOM 0 H LEU A 31 -5.499 2.227 0.376 1.00 0.00 H new ATOM 0 HA LEU A 31 -6.508 4.745 0.660 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -7.470 2.106 1.710 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -8.396 3.583 1.889 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.504 3.150 -0.868 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -9.028 1.285 -1.356 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -7.700 0.800 -0.275 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -9.329 1.080 0.386 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.871 3.625 -1.342 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -10.225 3.572 0.402 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -9.151 4.832 -0.250 1.00 0.00 H new ATOM 452 N ASN A 32 -5.794 3.536 3.637 1.00 0.00 N ATOM 453 CA ASN A 32 -5.477 3.922 5.002 1.00 0.00 C ATOM 454 C ASN A 32 -4.295 4.894 4.992 1.00 0.00 C ATOM 455 O ASN A 32 -4.398 6.007 5.504 1.00 0.00 O ATOM 456 CB ASN A 32 -5.082 2.706 5.841 1.00 0.00 C ATOM 457 CG ASN A 32 -6.280 2.168 6.627 1.00 0.00 C ATOM 458 OD1 ASN A 32 -6.280 2.109 7.845 1.00 0.00 O ATOM 459 ND2 ASN A 32 -7.298 1.782 5.863 1.00 0.00 N ATOM 0 H ASN A 32 -5.809 2.530 3.471 1.00 0.00 H new ATOM 0 HA ASN A 32 -6.363 4.386 5.435 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -4.688 1.924 5.191 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.284 2.980 6.531 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -8.145 1.409 6.292 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -7.232 1.859 4.848 1.00 0.00 H new ATOM 466 N THR A 33 -3.200 4.437 4.403 1.00 0.00 N ATOM 467 CA THR A 33 -2.000 5.251 4.319 1.00 0.00 C ATOM 468 C THR A 33 -2.221 6.430 3.369 1.00 0.00 C ATOM 469 O THR A 33 -3.355 6.731 3.000 1.00 0.00 O ATOM 470 CB THR A 33 -0.841 4.344 3.902 1.00 0.00 C ATOM 471 OG1 THR A 33 -1.320 3.682 2.735 1.00 0.00 O ATOM 472 CG2 THR A 33 -0.597 3.210 4.900 1.00 0.00 C ATOM 0 H THR A 33 -3.119 3.513 3.979 1.00 0.00 H new ATOM 0 HA THR A 33 -1.754 5.693 5.284 1.00 0.00 H new ATOM 0 HB THR A 33 0.066 4.939 3.799 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.701 2.814 2.984 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.236 2.596 4.557 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.359 3.630 5.877 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.493 2.595 4.978 1.00 0.00 H new ATOM 480 N SER A 34 -1.119 7.066 3.000 1.00 0.00 N ATOM 481 CA SER A 34 -1.178 8.205 2.100 1.00 0.00 C ATOM 482 C SER A 34 -0.049 8.118 1.071 1.00 0.00 C ATOM 483 O SER A 34 -0.275 8.314 -0.122 1.00 0.00 O ATOM 484 CB SER A 34 -1.091 9.523 2.873 1.00 0.00 C ATOM 485 OG SER A 34 -1.774 10.580 2.205 1.00 0.00 O ATOM 0 H SER A 34 -0.180 6.814 3.308 1.00 0.00 H new ATOM 0 HA SER A 34 -2.136 8.182 1.581 1.00 0.00 H new ATOM 0 HB2 SER A 34 -1.516 9.389 3.868 1.00 0.00 H new ATOM 0 HB3 SER A 34 -0.044 9.796 3.008 1.00 0.00 H new ATOM 0 HG SER A 34 -1.697 11.403 2.731 1.00 0.00 H new ATOM 491 N THR A 35 1.143 7.824 1.570 1.00 0.00 N ATOM 492 CA THR A 35 2.307 7.709 0.709 1.00 0.00 C ATOM 493 C THR A 35 2.622 6.237 0.433 1.00 0.00 C ATOM 494 O THR A 35 1.946 5.347 0.945 1.00 0.00 O ATOM 495 CB THR A 35 3.462 8.463 1.371 1.00 0.00 C ATOM 496 OG1 THR A 35 3.519 7.923 2.689 1.00 0.00 O ATOM 497 CG2 THR A 35 3.145 9.944 1.589 1.00 0.00 C ATOM 0 H THR A 35 1.327 7.662 2.560 1.00 0.00 H new ATOM 0 HA THR A 35 2.123 8.159 -0.267 1.00 0.00 H new ATOM 0 HB THR A 35 4.357 8.370 0.755 1.00 0.00 H new ATOM 0 HG1 THR A 35 4.243 8.355 3.189 1.00 0.00 H new ATOM 0 HG21 THR A 35 3.997 10.433 2.061 1.00 0.00 H new ATOM 0 HG22 THR A 35 2.942 10.418 0.629 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.270 10.038 2.232 1.00 0.00 H new ATOM 505 N MET A 36 3.650 6.027 -0.377 1.00 0.00 N ATOM 506 CA MET A 36 4.063 4.679 -0.728 1.00 0.00 C ATOM 507 C MET A 36 4.678 3.963 0.476 1.00 0.00 C ATOM 508 O MET A 36 4.231 2.882 0.855 1.00 0.00 O ATOM 509 CB MET A 36 5.086 4.738 -1.864 1.00 0.00 C ATOM 510 CG MET A 36 5.593 3.338 -2.218 1.00 0.00 C ATOM 511 SD MET A 36 6.326 3.348 -3.846 1.00 0.00 S ATOM 512 CE MET A 36 5.644 1.835 -4.502 1.00 0.00 C ATOM 0 H MET A 36 4.209 6.768 -0.800 1.00 0.00 H new ATOM 0 HA MET A 36 3.183 4.121 -1.048 1.00 0.00 H new ATOM 0 HB2 MET A 36 4.633 5.198 -2.743 1.00 0.00 H new ATOM 0 HB3 MET A 36 5.925 5.369 -1.571 1.00 0.00 H new ATOM 0 HG2 MET A 36 6.327 3.011 -1.482 1.00 0.00 H new ATOM 0 HG3 MET A 36 4.769 2.625 -2.185 1.00 0.00 H new ATOM 0 HE1 MET A 36 5.744 1.831 -5.587 1.00 0.00 H new ATOM 0 HE2 MET A 36 6.181 0.983 -4.085 1.00 0.00 H new ATOM 0 HE3 MET A 36 4.590 1.765 -4.235 1.00 0.00 H new ATOM 522 N GLU A 37 5.694 4.596 1.045 1.00 0.00 N ATOM 523 CA GLU A 37 6.375 4.033 2.198 1.00 0.00 C ATOM 524 C GLU A 37 5.358 3.456 3.186 1.00 0.00 C ATOM 525 O GLU A 37 5.400 2.268 3.502 1.00 0.00 O ATOM 526 CB GLU A 37 7.263 5.078 2.875 1.00 0.00 C ATOM 527 CG GLU A 37 8.680 5.050 2.298 1.00 0.00 C ATOM 528 CD GLU A 37 9.587 4.130 3.117 1.00 0.00 C ATOM 529 OE1 GLU A 37 9.986 4.561 4.221 1.00 0.00 O ATOM 530 OE2 GLU A 37 9.861 3.015 2.622 1.00 0.00 O ATOM 0 H GLU A 37 6.062 5.493 0.729 1.00 0.00 H new ATOM 0 HA GLU A 37 7.019 3.224 1.855 1.00 0.00 H new ATOM 0 HB2 GLU A 37 6.831 6.070 2.740 1.00 0.00 H new ATOM 0 HB3 GLU A 37 7.300 4.889 3.948 1.00 0.00 H new ATOM 0 HG2 GLU A 37 8.649 4.709 1.263 1.00 0.00 H new ATOM 0 HG3 GLU A 37 9.093 6.059 2.288 1.00 0.00 H new ATOM 537 N GLN A 38 4.469 4.324 3.645 1.00 0.00 N ATOM 538 CA GLN A 38 3.443 3.915 4.589 1.00 0.00 C ATOM 539 C GLN A 38 2.841 2.572 4.172 1.00 0.00 C ATOM 540 O GLN A 38 2.816 1.627 4.959 1.00 0.00 O ATOM 541 CB GLN A 38 2.358 4.986 4.717 1.00 0.00 C ATOM 542 CG GLN A 38 2.828 6.140 5.606 1.00 0.00 C ATOM 543 CD GLN A 38 1.727 7.190 5.769 1.00 0.00 C ATOM 544 OE1 GLN A 38 0.597 6.893 6.123 1.00 0.00 O ATOM 545 NE2 GLN A 38 2.117 8.430 5.492 1.00 0.00 N ATOM 0 H GLN A 38 4.438 5.309 3.381 1.00 0.00 H new ATOM 0 HA GLN A 38 3.906 3.794 5.568 1.00 0.00 H new ATOM 0 HB2 GLN A 38 2.099 5.366 3.729 1.00 0.00 H new ATOM 0 HB3 GLN A 38 1.454 4.544 5.136 1.00 0.00 H new ATOM 0 HG2 GLN A 38 3.117 5.756 6.584 1.00 0.00 H new ATOM 0 HG3 GLN A 38 3.714 6.602 5.171 1.00 0.00 H new ATOM 0 HE21 GLN A 38 3.078 8.609 5.201 1.00 0.00 H new ATOM 0 HE22 GLN A 38 1.455 9.202 5.571 1.00 0.00 H new ATOM 554 N ALA A 39 2.372 2.529 2.934 1.00 0.00 N ATOM 555 CA ALA A 39 1.772 1.317 2.402 1.00 0.00 C ATOM 556 C ALA A 39 2.588 0.107 2.859 1.00 0.00 C ATOM 557 O ALA A 39 2.048 -0.819 3.461 1.00 0.00 O ATOM 558 CB ALA A 39 1.682 1.418 0.878 1.00 0.00 C ATOM 0 H ALA A 39 2.395 3.314 2.283 1.00 0.00 H new ATOM 0 HA ALA A 39 0.757 1.193 2.781 1.00 0.00 H new ATOM 0 HB1 ALA A 39 1.232 0.509 0.479 1.00 0.00 H new ATOM 0 HB2 ALA A 39 1.068 2.276 0.606 1.00 0.00 H new ATOM 0 HB3 ALA A 39 2.682 1.541 0.462 1.00 0.00 H new ATOM 564 N THR A 40 3.877 0.153 2.555 1.00 0.00 N ATOM 565 CA THR A 40 4.773 -0.928 2.926 1.00 0.00 C ATOM 566 C THR A 40 4.545 -1.333 4.384 1.00 0.00 C ATOM 567 O THR A 40 4.229 -2.487 4.670 1.00 0.00 O ATOM 568 CB THR A 40 6.206 -0.475 2.639 1.00 0.00 C ATOM 569 OG1 THR A 40 6.101 0.256 1.420 1.00 0.00 O ATOM 570 CG2 THR A 40 7.132 -1.644 2.294 1.00 0.00 C ATOM 0 H THR A 40 4.322 0.923 2.056 1.00 0.00 H new ATOM 0 HA THR A 40 4.576 -1.824 2.337 1.00 0.00 H new ATOM 0 HB THR A 40 6.599 0.056 3.506 1.00 0.00 H new ATOM 0 HG1 THR A 40 6.986 0.588 1.161 1.00 0.00 H new ATOM 0 HG21 THR A 40 8.136 -1.267 2.099 1.00 0.00 H new ATOM 0 HG22 THR A 40 7.162 -2.343 3.130 1.00 0.00 H new ATOM 0 HG23 THR A 40 6.758 -2.155 1.407 1.00 0.00 H new ATOM 578 N GLU A 41 4.713 -0.360 5.268 1.00 0.00 N ATOM 579 CA GLU A 41 4.529 -0.601 6.689 1.00 0.00 C ATOM 580 C GLU A 41 3.233 -1.376 6.933 1.00 0.00 C ATOM 581 O GLU A 41 3.259 -2.482 7.471 1.00 0.00 O ATOM 582 CB GLU A 41 4.538 0.713 7.473 1.00 0.00 C ATOM 583 CG GLU A 41 4.893 0.473 8.942 1.00 0.00 C ATOM 584 CD GLU A 41 6.394 0.653 9.180 1.00 0.00 C ATOM 585 OE1 GLU A 41 7.125 -0.338 8.968 1.00 0.00 O ATOM 586 OE2 GLU A 41 6.775 1.778 9.570 1.00 0.00 O ATOM 0 H GLU A 41 4.974 0.596 5.028 1.00 0.00 H new ATOM 0 HA GLU A 41 5.363 -1.205 7.046 1.00 0.00 H new ATOM 0 HB2 GLU A 41 5.258 1.401 7.029 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.559 1.188 7.405 1.00 0.00 H new ATOM 0 HG2 GLU A 41 4.336 1.166 9.572 1.00 0.00 H new ATOM 0 HG3 GLU A 41 4.593 -0.534 9.232 1.00 0.00 H new ATOM 593 N TYR A 42 2.130 -0.765 6.526 1.00 0.00 N ATOM 594 CA TYR A 42 0.826 -1.384 6.693 1.00 0.00 C ATOM 595 C TYR A 42 0.880 -2.876 6.359 1.00 0.00 C ATOM 596 O TYR A 42 0.488 -3.712 7.171 1.00 0.00 O ATOM 597 CB TYR A 42 -0.103 -0.684 5.700 1.00 0.00 C ATOM 598 CG TYR A 42 -1.579 -1.054 5.862 1.00 0.00 C ATOM 599 CD1 TYR A 42 -2.092 -2.151 5.200 1.00 0.00 C ATOM 600 CD2 TYR A 42 -2.397 -0.291 6.669 1.00 0.00 C ATOM 601 CE1 TYR A 42 -3.481 -2.500 5.352 1.00 0.00 C ATOM 602 CE2 TYR A 42 -3.786 -0.639 6.822 1.00 0.00 C ATOM 603 CZ TYR A 42 -4.259 -1.726 6.156 1.00 0.00 C ATOM 604 OH TYR A 42 -5.571 -2.055 6.300 1.00 0.00 O ATOM 0 H TYR A 42 2.113 0.153 6.081 1.00 0.00 H new ATOM 0 HA TYR A 42 0.485 -1.288 7.724 1.00 0.00 H new ATOM 0 HB2 TYR A 42 0.005 0.394 5.815 1.00 0.00 H new ATOM 0 HB3 TYR A 42 0.214 -0.930 4.686 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -1.452 -2.748 4.568 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -1.996 0.568 7.186 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -3.895 -3.356 4.840 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -4.437 -0.050 7.451 1.00 0.00 H new ATOM 0 HH TYR A 42 -6.004 -1.416 6.903 1.00 0.00 H new ATOM 614 N LEU A 43 1.370 -3.164 5.162 1.00 0.00 N ATOM 615 CA LEU A 43 1.481 -4.540 4.711 1.00 0.00 C ATOM 616 C LEU A 43 2.485 -5.284 5.594 1.00 0.00 C ATOM 617 O LEU A 43 2.260 -6.436 5.962 1.00 0.00 O ATOM 618 CB LEU A 43 1.820 -4.590 3.219 1.00 0.00 C ATOM 619 CG LEU A 43 0.668 -4.286 2.259 1.00 0.00 C ATOM 620 CD1 LEU A 43 1.180 -3.609 0.986 1.00 0.00 C ATOM 621 CD2 LEU A 43 -0.137 -5.550 1.952 1.00 0.00 C ATOM 0 H LEU A 43 1.694 -2.468 4.491 1.00 0.00 H new ATOM 0 HA LEU A 43 0.524 -5.052 4.815 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.625 -3.881 3.026 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.207 -5.582 2.988 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.008 -3.584 2.747 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.341 -3.404 0.321 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.675 -2.673 1.245 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.889 -4.267 0.484 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.950 -5.307 1.268 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.514 -6.293 1.492 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.550 -5.952 2.877 1.00 0.00 H new ATOM 633 N LEU A 44 3.571 -4.594 5.910 1.00 0.00 N ATOM 634 CA LEU A 44 4.610 -5.174 6.744 1.00 0.00 C ATOM 635 C LEU A 44 4.001 -5.617 8.076 1.00 0.00 C ATOM 636 O LEU A 44 4.168 -6.764 8.488 1.00 0.00 O ATOM 637 CB LEU A 44 5.780 -4.200 6.896 1.00 0.00 C ATOM 638 CG LEU A 44 6.977 -4.441 5.974 1.00 0.00 C ATOM 639 CD1 LEU A 44 8.006 -3.316 6.105 1.00 0.00 C ATOM 640 CD2 LEU A 44 7.597 -5.816 6.227 1.00 0.00 C ATOM 0 H LEU A 44 3.754 -3.639 5.603 1.00 0.00 H new ATOM 0 HA LEU A 44 5.025 -6.064 6.272 1.00 0.00 H new ATOM 0 HB2 LEU A 44 5.411 -3.189 6.722 1.00 0.00 H new ATOM 0 HB3 LEU A 44 6.128 -4.239 7.928 1.00 0.00 H new ATOM 0 HG LEU A 44 6.620 -4.433 4.944 1.00 0.00 H new ATOM 0 HD11 LEU A 44 8.846 -3.512 5.439 1.00 0.00 H new ATOM 0 HD12 LEU A 44 7.543 -2.367 5.835 1.00 0.00 H new ATOM 0 HD13 LEU A 44 8.362 -3.267 7.134 1.00 0.00 H new ATOM 0 HD21 LEU A 44 8.446 -5.961 5.558 1.00 0.00 H new ATOM 0 HD22 LEU A 44 7.935 -5.878 7.261 1.00 0.00 H new ATOM 0 HD23 LEU A 44 6.853 -6.590 6.042 1.00 0.00 H new