USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 306 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 38 MET CE :methyl -158:sc= -0.398 (180deg=-1.2) USER MOD Set 1.2: A 46 CYS SG : rot 53:sc= -1.31 USER MOD Single : A 12 THR OG1 : rot -114:sc= -0.755! USER MOD Single : A 14 GLN : amide:sc= -0.158 X(o=-0.16,f=-0.16) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 CYS SG : rot 166:sc= -3.44! USER MOD Single : A 30 ASN : amide:sc= -0.388 X(o=-0.39,f=-0.2) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 ASN : amide:sc= -1.85 K(o=-1.8,f=-0.69) USER MOD Single : A 37 GLN : amide:sc= 0.243 X(o=0.24,f=0.073) USER MOD Single : A 39 CYS SG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 2:sc= -0.467 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0.00297 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 HIS : no HE2:sc= -0.399 X(o=-0.4,f=-0.089) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 MET CE :methyl -148:sc= 0 (180deg=-0.0537) USER MOD Single : A 52 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0374) USER MOD ----------------------------------------------------------------- ATOM 127 N THR A 12 8.564 -2.436 -3.047 1.00 0.00 N ATOM 128 CA THR A 12 8.915 -2.505 -4.460 1.00 0.00 C ATOM 129 C THR A 12 7.815 -1.909 -5.330 1.00 0.00 C ATOM 130 O THR A 12 6.655 -1.848 -4.925 1.00 0.00 O ATOM 131 CB THR A 12 9.175 -3.957 -4.903 1.00 0.00 C ATOM 132 OG1 THR A 12 7.948 -4.695 -4.909 1.00 0.00 O ATOM 133 CG2 THR A 12 10.176 -4.635 -3.979 1.00 0.00 C ATOM 0 HA THR A 12 9.829 -1.925 -4.588 1.00 0.00 H new ATOM 0 HB THR A 12 9.591 -3.936 -5.910 1.00 0.00 H new ATOM 0 HG1 THR A 12 7.981 -5.390 -4.219 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.343 -5.659 -4.312 1.00 0.00 H new ATOM 0 HG22 THR A 12 11.119 -4.088 -4.000 1.00 0.00 H new ATOM 0 HG23 THR A 12 9.784 -4.644 -2.962 1.00 0.00 H new ATOM 141 N ALA A 13 8.187 -1.471 -6.528 1.00 0.00 N ATOM 142 CA ALA A 13 7.230 -0.882 -7.457 1.00 0.00 C ATOM 143 C ALA A 13 6.009 -1.778 -7.629 1.00 0.00 C ATOM 144 O ALA A 13 4.879 -1.296 -7.698 1.00 0.00 O ATOM 145 CB ALA A 13 7.892 -0.624 -8.803 1.00 0.00 C ATOM 0 H ALA A 13 9.144 -1.513 -6.878 1.00 0.00 H new ATOM 0 HA ALA A 13 6.895 0.068 -7.041 1.00 0.00 H new ATOM 0 HB1 ALA A 13 7.166 -0.184 -9.487 1.00 0.00 H new ATOM 0 HB2 ALA A 13 8.729 0.062 -8.671 1.00 0.00 H new ATOM 0 HB3 ALA A 13 8.256 -1.565 -9.216 1.00 0.00 H new ATOM 151 N GLN A 14 6.244 -3.085 -7.699 1.00 0.00 N ATOM 152 CA GLN A 14 5.162 -4.048 -7.864 1.00 0.00 C ATOM 153 C GLN A 14 4.179 -3.967 -6.701 1.00 0.00 C ATOM 154 O GLN A 14 2.971 -3.846 -6.905 1.00 0.00 O ATOM 155 CB GLN A 14 5.725 -5.466 -7.973 1.00 0.00 C ATOM 156 CG GLN A 14 6.715 -5.641 -9.114 1.00 0.00 C ATOM 157 CD GLN A 14 6.222 -5.035 -10.413 1.00 0.00 C ATOM 158 OE1 GLN A 14 6.822 -4.098 -10.941 1.00 0.00 O ATOM 159 NE2 GLN A 14 5.124 -5.567 -10.936 1.00 0.00 N ATOM 0 H GLN A 14 7.174 -3.501 -7.644 1.00 0.00 H new ATOM 0 HA GLN A 14 4.630 -3.804 -8.783 1.00 0.00 H new ATOM 0 HB2 GLN A 14 6.215 -5.727 -7.035 1.00 0.00 H new ATOM 0 HB3 GLN A 14 4.901 -6.166 -8.108 1.00 0.00 H new ATOM 0 HG2 GLN A 14 7.664 -5.181 -8.840 1.00 0.00 H new ATOM 0 HG3 GLN A 14 6.907 -6.703 -9.263 1.00 0.00 H new ATOM 0 HE21 GLN A 14 4.659 -6.343 -10.465 1.00 0.00 H new ATOM 0 HE22 GLN A 14 4.746 -5.200 -11.809 1.00 0.00 H new ATOM 168 N GLU A 15 4.705 -4.035 -5.482 1.00 0.00 N ATOM 169 CA GLU A 15 3.872 -3.970 -4.287 1.00 0.00 C ATOM 170 C GLU A 15 3.032 -2.696 -4.277 1.00 0.00 C ATOM 171 O GLU A 15 1.853 -2.721 -3.926 1.00 0.00 O ATOM 172 CB GLU A 15 4.740 -4.031 -3.029 1.00 0.00 C ATOM 173 CG GLU A 15 4.988 -5.444 -2.528 1.00 0.00 C ATOM 174 CD GLU A 15 6.218 -6.077 -3.149 1.00 0.00 C ATOM 175 OE1 GLU A 15 7.330 -5.850 -2.627 1.00 0.00 O ATOM 176 OE2 GLU A 15 6.069 -6.798 -4.157 1.00 0.00 O ATOM 0 H GLU A 15 5.703 -4.135 -5.296 1.00 0.00 H new ATOM 0 HA GLU A 15 3.200 -4.828 -4.298 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.698 -3.554 -3.236 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.261 -3.453 -2.239 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.101 -5.426 -1.444 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.117 -6.061 -2.747 1.00 0.00 H new ATOM 183 N GLU A 16 3.649 -1.585 -4.665 1.00 0.00 N ATOM 184 CA GLU A 16 2.959 -0.301 -4.700 1.00 0.00 C ATOM 185 C GLU A 16 1.690 -0.387 -5.543 1.00 0.00 C ATOM 186 O GLU A 16 0.590 -0.131 -5.056 1.00 0.00 O ATOM 187 CB GLU A 16 3.882 0.785 -5.257 1.00 0.00 C ATOM 188 CG GLU A 16 4.998 1.182 -4.306 1.00 0.00 C ATOM 189 CD GLU A 16 5.456 2.613 -4.509 1.00 0.00 C ATOM 190 OE1 GLU A 16 5.829 2.961 -5.649 1.00 0.00 O ATOM 191 OE2 GLU A 16 5.442 3.385 -3.528 1.00 0.00 O ATOM 0 H GLU A 16 4.625 -1.548 -4.959 1.00 0.00 H new ATOM 0 HA GLU A 16 2.679 -0.041 -3.679 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.320 0.434 -6.191 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.288 1.667 -5.495 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.657 1.056 -3.279 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.845 0.510 -4.445 1.00 0.00 H new ATOM 198 N MET A 17 1.854 -0.750 -6.811 1.00 0.00 N ATOM 199 CA MET A 17 0.722 -0.871 -7.723 1.00 0.00 C ATOM 200 C MET A 17 -0.322 -1.835 -7.168 1.00 0.00 C ATOM 201 O MET A 17 -1.523 -1.580 -7.254 1.00 0.00 O ATOM 202 CB MET A 17 1.195 -1.349 -9.097 1.00 0.00 C ATOM 203 CG MET A 17 1.966 -2.659 -9.053 1.00 0.00 C ATOM 204 SD MET A 17 2.164 -3.403 -10.683 1.00 0.00 S ATOM 205 CE MET A 17 1.500 -5.041 -10.390 1.00 0.00 C ATOM 0 H MET A 17 2.759 -0.965 -7.230 1.00 0.00 H new ATOM 0 HA MET A 17 0.264 0.113 -7.827 1.00 0.00 H new ATOM 0 HB2 MET A 17 0.330 -1.468 -9.749 1.00 0.00 H new ATOM 0 HB3 MET A 17 1.826 -0.580 -9.543 1.00 0.00 H new ATOM 0 HG2 MET A 17 2.949 -2.483 -8.616 1.00 0.00 H new ATOM 0 HG3 MET A 17 1.447 -3.360 -8.399 1.00 0.00 H new ATOM 0 HE1 MET A 17 1.553 -5.625 -11.309 1.00 0.00 H new ATOM 0 HE2 MET A 17 2.081 -5.535 -9.612 1.00 0.00 H new ATOM 0 HE3 MET A 17 0.461 -4.961 -10.071 1.00 0.00 H new ATOM 215 N ALA A 18 0.144 -2.942 -6.600 1.00 0.00 N ATOM 216 CA ALA A 18 -0.750 -3.943 -6.030 1.00 0.00 C ATOM 217 C ALA A 18 -1.601 -3.347 -4.914 1.00 0.00 C ATOM 218 O ALA A 18 -2.787 -3.656 -4.791 1.00 0.00 O ATOM 219 CB ALA A 18 0.049 -5.129 -5.511 1.00 0.00 C ATOM 0 H ALA A 18 1.135 -3.169 -6.522 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.420 -4.287 -6.818 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.631 -5.869 -5.088 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.609 -5.578 -6.332 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.742 -4.791 -4.741 1.00 0.00 H new ATOM 225 N LEU A 19 -0.989 -2.491 -4.103 1.00 0.00 N ATOM 226 CA LEU A 19 -1.691 -1.852 -2.995 1.00 0.00 C ATOM 227 C LEU A 19 -2.861 -1.014 -3.503 1.00 0.00 C ATOM 228 O LEU A 19 -3.991 -1.159 -3.036 1.00 0.00 O ATOM 229 CB LEU A 19 -0.729 -0.972 -2.195 1.00 0.00 C ATOM 230 CG LEU A 19 -1.268 -0.413 -0.878 1.00 0.00 C ATOM 231 CD1 LEU A 19 -1.776 -1.537 0.011 1.00 0.00 C ATOM 232 CD2 LEU A 19 -0.194 0.393 -0.162 1.00 0.00 C ATOM 0 H LEU A 19 -0.009 -2.223 -4.192 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.083 -2.635 -2.346 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.169 -1.552 -1.980 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.425 -0.135 -2.824 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.103 0.251 -1.102 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.156 -1.120 0.944 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.577 -2.071 -0.500 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.960 -2.227 0.228 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.595 0.783 0.773 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.662 -0.248 0.050 1.00 0.00 H new ATOM 0 HD23 LEU A 19 0.122 1.222 -0.795 1.00 0.00 H new ATOM 244 N LEU A 20 -2.582 -0.140 -4.463 1.00 0.00 N ATOM 245 CA LEU A 20 -3.612 0.720 -5.037 1.00 0.00 C ATOM 246 C LEU A 20 -4.765 -0.109 -5.594 1.00 0.00 C ATOM 247 O LEU A 20 -5.913 0.050 -5.180 1.00 0.00 O ATOM 248 CB LEU A 20 -3.016 1.594 -6.142 1.00 0.00 C ATOM 249 CG LEU A 20 -2.026 2.667 -5.688 1.00 0.00 C ATOM 250 CD1 LEU A 20 -1.207 3.170 -6.867 1.00 0.00 C ATOM 251 CD2 LEU A 20 -2.758 3.819 -5.015 1.00 0.00 C ATOM 0 H LEU A 20 -1.652 -0.008 -4.861 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.999 1.361 -4.245 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.514 0.945 -6.860 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.834 2.083 -6.672 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.346 2.222 -4.962 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.508 3.933 -6.525 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.653 2.340 -7.305 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.873 3.598 -7.617 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.037 4.573 -4.699 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.462 4.263 -5.718 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.300 3.447 -4.145 1.00 0.00 H new ATOM 263 N GLU A 21 -4.450 -0.994 -6.535 1.00 0.00 N ATOM 264 CA GLU A 21 -5.461 -1.848 -7.147 1.00 0.00 C ATOM 265 C GLU A 21 -6.230 -2.629 -6.085 1.00 0.00 C ATOM 266 O GLU A 21 -7.460 -2.651 -6.085 1.00 0.00 O ATOM 267 CB GLU A 21 -4.810 -2.817 -8.136 1.00 0.00 C ATOM 268 CG GLU A 21 -3.782 -3.738 -7.500 1.00 0.00 C ATOM 269 CD GLU A 21 -2.997 -4.534 -8.525 1.00 0.00 C ATOM 270 OE1 GLU A 21 -2.020 -3.988 -9.077 1.00 0.00 O ATOM 271 OE2 GLU A 21 -3.361 -5.702 -8.774 1.00 0.00 O ATOM 0 H GLU A 21 -3.504 -1.138 -6.889 1.00 0.00 H new ATOM 0 HA GLU A 21 -6.163 -1.209 -7.683 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -5.587 -3.422 -8.604 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.330 -2.245 -8.930 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.092 -3.146 -6.899 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -4.287 -4.425 -6.821 1.00 0.00 H new ATOM 278 N ALA A 22 -5.495 -3.268 -5.181 1.00 0.00 N ATOM 279 CA ALA A 22 -6.106 -4.049 -4.113 1.00 0.00 C ATOM 280 C ALA A 22 -7.135 -3.222 -3.349 1.00 0.00 C ATOM 281 O ALA A 22 -8.287 -3.631 -3.198 1.00 0.00 O ATOM 282 CB ALA A 22 -5.038 -4.573 -3.164 1.00 0.00 C ATOM 0 H ALA A 22 -4.475 -3.260 -5.167 1.00 0.00 H new ATOM 0 HA ALA A 22 -6.621 -4.896 -4.565 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.509 -5.154 -2.371 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.342 -5.206 -3.714 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.497 -3.734 -2.726 1.00 0.00 H new ATOM 288 N VAL A 23 -6.713 -2.057 -2.868 1.00 0.00 N ATOM 289 CA VAL A 23 -7.598 -1.173 -2.120 1.00 0.00 C ATOM 290 C VAL A 23 -8.834 -0.813 -2.937 1.00 0.00 C ATOM 291 O VAL A 23 -9.964 -0.991 -2.483 1.00 0.00 O ATOM 292 CB VAL A 23 -6.877 0.123 -1.704 1.00 0.00 C ATOM 293 CG1 VAL A 23 -7.862 1.113 -1.101 1.00 0.00 C ATOM 294 CG2 VAL A 23 -5.752 -0.185 -0.727 1.00 0.00 C ATOM 0 H VAL A 23 -5.763 -1.704 -2.983 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.902 -1.715 -1.224 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.441 0.578 -2.594 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -7.334 2.022 -0.813 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.629 1.356 -1.836 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.329 0.671 -0.221 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -5.253 0.741 -0.443 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.163 -0.663 0.162 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -5.033 -0.854 -1.199 1.00 0.00 H new ATOM 304 N MET A 24 -8.611 -0.306 -4.145 1.00 0.00 N ATOM 305 CA MET A 24 -9.708 0.078 -5.027 1.00 0.00 C ATOM 306 C MET A 24 -10.630 -1.108 -5.295 1.00 0.00 C ATOM 307 O MET A 24 -11.847 -0.951 -5.386 1.00 0.00 O ATOM 308 CB MET A 24 -9.162 0.623 -6.348 1.00 0.00 C ATOM 309 CG MET A 24 -8.216 1.800 -6.175 1.00 0.00 C ATOM 310 SD MET A 24 -9.073 3.318 -5.716 1.00 0.00 S ATOM 311 CE MET A 24 -7.969 3.966 -4.463 1.00 0.00 C ATOM 0 H MET A 24 -7.682 -0.151 -4.536 1.00 0.00 H new ATOM 0 HA MET A 24 -10.284 0.859 -4.531 1.00 0.00 H new ATOM 0 HB2 MET A 24 -8.641 -0.177 -6.874 1.00 0.00 H new ATOM 0 HB3 MET A 24 -9.997 0.928 -6.979 1.00 0.00 H new ATOM 0 HG2 MET A 24 -7.478 1.559 -5.410 1.00 0.00 H new ATOM 0 HG3 MET A 24 -7.670 1.962 -7.105 1.00 0.00 H new ATOM 0 HE1 MET A 24 -8.365 4.907 -4.081 1.00 0.00 H new ATOM 0 HE2 MET A 24 -7.885 3.249 -3.646 1.00 0.00 H new ATOM 0 HE3 MET A 24 -6.984 4.137 -4.899 1.00 0.00 H new ATOM 321 N ASP A 25 -10.041 -2.292 -5.421 1.00 0.00 N ATOM 322 CA ASP A 25 -10.810 -3.504 -5.678 1.00 0.00 C ATOM 323 C ASP A 25 -11.687 -3.856 -4.480 1.00 0.00 C ATOM 324 O ASP A 25 -12.901 -4.013 -4.612 1.00 0.00 O ATOM 325 CB ASP A 25 -9.873 -4.669 -6.001 1.00 0.00 C ATOM 326 CG ASP A 25 -10.503 -5.675 -6.944 1.00 0.00 C ATOM 327 OD1 ASP A 25 -11.534 -6.273 -6.571 1.00 0.00 O ATOM 328 OD2 ASP A 25 -9.965 -5.864 -8.056 1.00 0.00 O ATOM 0 H ASP A 25 -9.034 -2.438 -5.349 1.00 0.00 H new ATOM 0 HA ASP A 25 -11.456 -3.320 -6.536 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -8.957 -4.282 -6.447 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -9.590 -5.171 -5.076 1.00 0.00 H new ATOM 333 N CYS A 26 -11.063 -3.980 -3.314 1.00 0.00 N ATOM 334 CA CYS A 26 -11.786 -4.316 -2.092 1.00 0.00 C ATOM 335 C CYS A 26 -12.329 -3.060 -1.419 1.00 0.00 C ATOM 336 O CYS A 26 -13.540 -2.862 -1.335 1.00 0.00 O ATOM 337 CB CYS A 26 -10.873 -5.073 -1.127 1.00 0.00 C ATOM 338 SG CYS A 26 -10.158 -6.583 -1.817 1.00 0.00 S ATOM 0 H CYS A 26 -10.059 -3.853 -3.189 1.00 0.00 H new ATOM 0 HA CYS A 26 -12.628 -4.955 -2.360 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -10.065 -4.412 -0.814 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -11.440 -5.329 -0.232 1.00 0.00 H new ATOM 0 HG CYS A 26 -9.185 -6.989 -1.056 1.00 0.00 H new ATOM 344 N GLY A 27 -11.423 -2.213 -0.939 1.00 0.00 N ATOM 345 CA GLY A 27 -11.830 -0.987 -0.278 1.00 0.00 C ATOM 346 C GLY A 27 -10.916 -0.618 0.874 1.00 0.00 C ATOM 347 O GLY A 27 -10.051 -1.403 1.265 1.00 0.00 O ATOM 0 H GLY A 27 -10.414 -2.354 -0.996 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -11.842 -0.173 -1.003 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -12.849 -1.099 0.092 1.00 0.00 H new ATOM 351 N PHE A 28 -11.105 0.579 1.418 1.00 0.00 N ATOM 352 CA PHE A 28 -10.289 1.052 2.530 1.00 0.00 C ATOM 353 C PHE A 28 -10.729 0.406 3.840 1.00 0.00 C ATOM 354 O PHE A 28 -11.906 0.106 4.033 1.00 0.00 O ATOM 355 CB PHE A 28 -10.377 2.575 2.644 1.00 0.00 C ATOM 356 CG PHE A 28 -9.512 3.146 3.731 1.00 0.00 C ATOM 357 CD1 PHE A 28 -8.169 3.401 3.503 1.00 0.00 C ATOM 358 CD2 PHE A 28 -10.041 3.427 4.980 1.00 0.00 C ATOM 359 CE1 PHE A 28 -7.370 3.926 4.501 1.00 0.00 C ATOM 360 CE2 PHE A 28 -9.247 3.953 5.981 1.00 0.00 C ATOM 361 CZ PHE A 28 -7.910 4.202 5.742 1.00 0.00 C ATOM 0 H PHE A 28 -11.817 1.240 1.107 1.00 0.00 H new ATOM 0 HA PHE A 28 -9.255 0.769 2.335 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -10.090 3.020 1.691 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -11.413 2.858 2.829 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -7.742 3.187 2.534 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -11.086 3.233 5.174 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -6.325 4.120 4.311 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -9.672 4.169 6.950 1.00 0.00 H new ATOM 0 HZ PHE A 28 -7.288 4.612 6.524 1.00 0.00 H new ATOM 371 N GLY A 29 -9.772 0.193 4.739 1.00 0.00 N ATOM 372 CA GLY A 29 -10.080 -0.416 6.020 1.00 0.00 C ATOM 373 C GLY A 29 -10.020 -1.930 5.970 1.00 0.00 C ATOM 374 O GLY A 29 -9.785 -2.582 6.987 1.00 0.00 O ATOM 0 H GLY A 29 -8.790 0.431 4.603 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.378 -0.052 6.770 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -11.075 -0.105 6.337 1.00 0.00 H new ATOM 378 N ASN A 30 -10.235 -2.491 4.785 1.00 0.00 N ATOM 379 CA ASN A 30 -10.206 -3.938 4.608 1.00 0.00 C ATOM 380 C ASN A 30 -8.772 -4.442 4.475 1.00 0.00 C ATOM 381 O ASN A 30 -8.482 -5.306 3.648 1.00 0.00 O ATOM 382 CB ASN A 30 -11.015 -4.338 3.372 1.00 0.00 C ATOM 383 CG ASN A 30 -12.274 -3.507 3.212 1.00 0.00 C ATOM 384 OD1 ASN A 30 -12.999 -3.266 4.177 1.00 0.00 O ATOM 385 ND2 ASN A 30 -12.539 -3.065 1.988 1.00 0.00 N ATOM 0 H ASN A 30 -10.431 -1.966 3.933 1.00 0.00 H new ATOM 0 HA ASN A 30 -10.653 -4.395 5.491 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -10.394 -4.227 2.483 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -11.285 -5.392 3.443 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -13.372 -2.501 1.819 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -11.910 -3.289 1.217 1.00 0.00 H new ATOM 392 N TRP A 31 -7.882 -3.897 5.295 1.00 0.00 N ATOM 393 CA TRP A 31 -6.478 -4.291 5.270 1.00 0.00 C ATOM 394 C TRP A 31 -6.338 -5.794 5.054 1.00 0.00 C ATOM 395 O TRP A 31 -5.377 -6.254 4.440 1.00 0.00 O ATOM 396 CB TRP A 31 -5.789 -3.884 6.574 1.00 0.00 C ATOM 397 CG TRP A 31 -5.940 -2.429 6.896 1.00 0.00 C ATOM 398 CD1 TRP A 31 -6.409 -1.892 8.061 1.00 0.00 C ATOM 399 CD2 TRP A 31 -5.623 -1.324 6.042 1.00 0.00 C ATOM 400 NE1 TRP A 31 -6.402 -0.520 7.983 1.00 0.00 N ATOM 401 CE2 TRP A 31 -5.923 -0.147 6.755 1.00 0.00 C ATOM 402 CE3 TRP A 31 -5.112 -1.215 4.746 1.00 0.00 C ATOM 403 CZ2 TRP A 31 -5.731 1.121 6.212 1.00 0.00 C ATOM 404 CZ3 TRP A 31 -4.921 0.044 4.209 1.00 0.00 C ATOM 405 CH2 TRP A 31 -5.229 1.198 4.941 1.00 0.00 C ATOM 0 H TRP A 31 -8.107 -3.181 5.986 1.00 0.00 H new ATOM 0 HA TRP A 31 -5.997 -3.777 4.438 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -6.199 -4.475 7.393 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -4.728 -4.126 6.507 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -6.737 -2.462 8.918 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -6.704 0.117 8.720 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -4.871 -2.099 4.174 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -5.970 2.012 6.774 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -4.528 0.140 3.208 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -5.067 2.168 4.494 1.00 0.00 H new ATOM 416 N GLN A 32 -7.304 -6.553 5.563 1.00 0.00 N ATOM 417 CA GLN A 32 -7.287 -8.004 5.425 1.00 0.00 C ATOM 418 C GLN A 32 -7.377 -8.413 3.959 1.00 0.00 C ATOM 419 O GLN A 32 -6.462 -9.036 3.420 1.00 0.00 O ATOM 420 CB GLN A 32 -8.442 -8.626 6.212 1.00 0.00 C ATOM 421 CG GLN A 32 -8.625 -10.112 5.952 1.00 0.00 C ATOM 422 CD GLN A 32 -7.822 -10.975 6.905 1.00 0.00 C ATOM 423 OE1 GLN A 32 -8.259 -11.261 8.020 1.00 0.00 O ATOM 424 NE2 GLN A 32 -6.639 -11.394 6.471 1.00 0.00 N ATOM 0 H GLN A 32 -8.107 -6.187 6.074 1.00 0.00 H new ATOM 0 HA GLN A 32 -6.343 -8.371 5.828 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -8.270 -8.471 7.277 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -9.365 -8.105 5.959 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -9.681 -10.365 6.041 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -8.329 -10.337 4.927 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -6.316 -11.133 5.539 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -6.053 -11.977 7.069 1.00 0.00 H new ATOM 433 N ASP A 33 -8.486 -8.058 3.318 1.00 0.00 N ATOM 434 CA ASP A 33 -8.695 -8.387 1.913 1.00 0.00 C ATOM 435 C ASP A 33 -7.536 -7.886 1.058 1.00 0.00 C ATOM 436 O ASP A 33 -7.069 -8.581 0.156 1.00 0.00 O ATOM 437 CB ASP A 33 -10.010 -7.783 1.416 1.00 0.00 C ATOM 438 CG ASP A 33 -10.648 -8.609 0.317 1.00 0.00 C ATOM 439 OD1 ASP A 33 -9.902 -9.267 -0.439 1.00 0.00 O ATOM 440 OD2 ASP A 33 -11.892 -8.598 0.211 1.00 0.00 O ATOM 0 H ASP A 33 -9.253 -7.543 3.749 1.00 0.00 H new ATOM 0 HA ASP A 33 -8.745 -9.472 1.824 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -10.705 -7.696 2.251 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -9.826 -6.774 1.048 1.00 0.00 H new ATOM 445 N VAL A 34 -7.075 -6.673 1.348 1.00 0.00 N ATOM 446 CA VAL A 34 -5.970 -6.078 0.606 1.00 0.00 C ATOM 447 C VAL A 34 -4.707 -6.924 0.728 1.00 0.00 C ATOM 448 O VAL A 34 -3.927 -7.032 -0.218 1.00 0.00 O ATOM 449 CB VAL A 34 -5.667 -4.650 1.100 1.00 0.00 C ATOM 450 CG1 VAL A 34 -4.508 -4.050 0.319 1.00 0.00 C ATOM 451 CG2 VAL A 34 -6.906 -3.775 0.988 1.00 0.00 C ATOM 0 H VAL A 34 -7.450 -6.084 2.091 1.00 0.00 H new ATOM 0 HA VAL A 34 -6.277 -6.036 -0.439 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.379 -4.700 2.150 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.308 -3.042 0.681 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.620 -4.667 0.455 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -4.764 -4.011 -0.740 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -6.675 -2.770 1.341 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -7.226 -3.729 -0.053 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -7.706 -4.198 1.596 1.00 0.00 H new ATOM 461 N ALA A 35 -4.514 -7.523 1.898 1.00 0.00 N ATOM 462 CA ALA A 35 -3.347 -8.362 2.143 1.00 0.00 C ATOM 463 C ALA A 35 -3.233 -9.463 1.093 1.00 0.00 C ATOM 464 O ALA A 35 -2.176 -10.071 0.931 1.00 0.00 O ATOM 465 CB ALA A 35 -3.415 -8.965 3.538 1.00 0.00 C ATOM 0 H ALA A 35 -5.150 -7.443 2.691 1.00 0.00 H new ATOM 0 HA ALA A 35 -2.458 -7.736 2.073 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -2.538 -9.589 3.708 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.441 -8.166 4.279 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.315 -9.573 3.628 1.00 0.00 H new ATOM 471 N ASN A 36 -4.328 -9.714 0.384 1.00 0.00 N ATOM 472 CA ASN A 36 -4.351 -10.743 -0.649 1.00 0.00 C ATOM 473 C ASN A 36 -3.186 -10.566 -1.618 1.00 0.00 C ATOM 474 O ASN A 36 -2.325 -11.438 -1.734 1.00 0.00 O ATOM 475 CB ASN A 36 -5.676 -10.699 -1.413 1.00 0.00 C ATOM 476 CG ASN A 36 -6.782 -11.448 -0.696 1.00 0.00 C ATOM 477 OD1 ASN A 36 -7.423 -12.329 -1.268 1.00 0.00 O ATOM 478 ND2 ASN A 36 -7.011 -11.099 0.565 1.00 0.00 N ATOM 0 H ASN A 36 -5.211 -9.219 0.506 1.00 0.00 H new ATOM 0 HA ASN A 36 -4.252 -11.714 -0.163 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -5.976 -9.661 -1.554 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -5.535 -11.128 -2.405 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -7.743 -11.567 1.099 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -6.455 -10.363 0.999 1.00 0.00 H new ATOM 485 N GLN A 37 -3.166 -9.431 -2.310 1.00 0.00 N ATOM 486 CA GLN A 37 -2.107 -9.141 -3.269 1.00 0.00 C ATOM 487 C GLN A 37 -0.911 -8.491 -2.580 1.00 0.00 C ATOM 488 O GLN A 37 0.188 -8.451 -3.130 1.00 0.00 O ATOM 489 CB GLN A 37 -2.630 -8.225 -4.377 1.00 0.00 C ATOM 490 CG GLN A 37 -3.555 -8.927 -5.359 1.00 0.00 C ATOM 491 CD GLN A 37 -3.673 -8.189 -6.679 1.00 0.00 C ATOM 492 OE1 GLN A 37 -2.882 -8.406 -7.597 1.00 0.00 O ATOM 493 NE2 GLN A 37 -4.664 -7.312 -6.780 1.00 0.00 N ATOM 0 H GLN A 37 -3.870 -8.698 -2.224 1.00 0.00 H new ATOM 0 HA GLN A 37 -1.782 -10.084 -3.709 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -3.162 -7.388 -3.925 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -1.783 -7.808 -4.922 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -3.185 -9.936 -5.543 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -4.545 -9.026 -4.913 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -5.296 -7.164 -5.993 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -4.793 -6.786 -7.644 1.00 0.00 H new ATOM 502 N MET A 38 -1.135 -7.984 -1.372 1.00 0.00 N ATOM 503 CA MET A 38 -0.076 -7.337 -0.607 1.00 0.00 C ATOM 504 C MET A 38 0.611 -8.333 0.322 1.00 0.00 C ATOM 505 O MET A 38 1.566 -7.989 1.020 1.00 0.00 O ATOM 506 CB MET A 38 -0.643 -6.171 0.206 1.00 0.00 C ATOM 507 CG MET A 38 -1.326 -5.113 -0.644 1.00 0.00 C ATOM 508 SD MET A 38 -0.223 -4.392 -1.875 1.00 0.00 S ATOM 509 CE MET A 38 1.262 -4.156 -0.902 1.00 0.00 C ATOM 0 H MET A 38 -2.040 -8.009 -0.902 1.00 0.00 H new ATOM 0 HA MET A 38 0.663 -6.954 -1.311 1.00 0.00 H new ATOM 0 HB2 MET A 38 -1.357 -6.559 0.932 1.00 0.00 H new ATOM 0 HB3 MET A 38 0.165 -5.706 0.771 1.00 0.00 H new ATOM 0 HG2 MET A 38 -2.186 -5.556 -1.147 1.00 0.00 H new ATOM 0 HG3 MET A 38 -1.708 -4.323 0.003 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.885 -3.392 -1.368 1.00 0.00 H new ATOM 0 HE2 MET A 38 0.991 -3.839 0.105 1.00 0.00 H new ATOM 0 HE3 MET A 38 1.816 -5.093 -0.850 1.00 0.00 H new ATOM 519 N CYS A 39 0.119 -9.567 0.325 1.00 0.00 N ATOM 520 CA CYS A 39 0.685 -10.613 1.170 1.00 0.00 C ATOM 521 C CYS A 39 2.187 -10.418 1.344 1.00 0.00 C ATOM 522 O CYS A 39 2.759 -10.790 2.369 1.00 0.00 O ATOM 523 CB CYS A 39 0.403 -11.991 0.568 1.00 0.00 C ATOM 524 SG CYS A 39 0.442 -13.343 1.768 1.00 0.00 S ATOM 0 H CYS A 39 -0.670 -9.868 -0.248 1.00 0.00 H new ATOM 0 HA CYS A 39 0.213 -10.549 2.151 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.576 -11.973 0.089 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.136 -12.191 -0.213 1.00 0.00 H new ATOM 0 HG CYS A 39 0.190 -14.466 1.164 1.00 0.00 H new ATOM 530 N THR A 40 2.824 -9.834 0.333 1.00 0.00 N ATOM 531 CA THR A 40 4.261 -9.592 0.373 1.00 0.00 C ATOM 532 C THR A 40 4.674 -8.948 1.691 1.00 0.00 C ATOM 533 O THR A 40 5.854 -8.927 2.042 1.00 0.00 O ATOM 534 CB THR A 40 4.710 -8.687 -0.790 1.00 0.00 C ATOM 535 OG1 THR A 40 3.849 -7.548 -0.886 1.00 0.00 O ATOM 536 CG2 THR A 40 4.697 -9.451 -2.106 1.00 0.00 C ATOM 0 H THR A 40 2.367 -9.520 -0.523 1.00 0.00 H new ATOM 0 HA THR A 40 4.748 -10.563 0.278 1.00 0.00 H new ATOM 0 HB THR A 40 5.729 -8.355 -0.590 1.00 0.00 H new ATOM 0 HG1 THR A 40 3.181 -7.581 -0.169 1.00 0.00 H new ATOM 0 HG21 THR A 40 5.018 -8.792 -2.913 1.00 0.00 H new ATOM 0 HG22 THR A 40 5.376 -10.301 -2.040 1.00 0.00 H new ATOM 0 HG23 THR A 40 3.688 -9.809 -2.309 1.00 0.00 H new ATOM 544 N LYS A 41 3.695 -8.423 2.420 1.00 0.00 N ATOM 545 CA LYS A 41 3.955 -7.779 3.702 1.00 0.00 C ATOM 546 C LYS A 41 2.798 -8.006 4.670 1.00 0.00 C ATOM 547 O LYS A 41 1.853 -8.733 4.365 1.00 0.00 O ATOM 548 CB LYS A 41 4.183 -6.279 3.506 1.00 0.00 C ATOM 549 CG LYS A 41 5.292 -5.956 2.519 1.00 0.00 C ATOM 550 CD LYS A 41 6.656 -5.969 3.189 1.00 0.00 C ATOM 551 CE LYS A 41 7.699 -5.257 2.342 1.00 0.00 C ATOM 552 NZ LYS A 41 8.318 -6.170 1.341 1.00 0.00 N ATOM 0 H LYS A 41 2.713 -8.431 2.144 1.00 0.00 H new ATOM 0 HA LYS A 41 4.854 -8.224 4.128 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.256 -5.821 3.161 1.00 0.00 H new ATOM 0 HB3 LYS A 41 4.422 -5.827 4.469 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.278 -6.681 1.705 1.00 0.00 H new ATOM 0 HG3 LYS A 41 5.112 -4.976 2.076 1.00 0.00 H new ATOM 0 HD2 LYS A 41 6.588 -5.488 4.165 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.968 -6.999 3.362 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.236 -4.415 1.828 1.00 0.00 H new ATOM 0 HE3 LYS A 41 8.475 -4.848 2.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 9.023 -5.647 0.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 8.782 -6.961 1.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 7.582 -6.541 0.707 1.00 0.00 H new ATOM 566 N THR A 42 2.878 -7.378 5.839 1.00 0.00 N ATOM 567 CA THR A 42 1.838 -7.511 6.851 1.00 0.00 C ATOM 568 C THR A 42 0.730 -6.486 6.638 1.00 0.00 C ATOM 569 O THR A 42 0.996 -5.305 6.413 1.00 0.00 O ATOM 570 CB THR A 42 2.411 -7.343 8.271 1.00 0.00 C ATOM 571 OG1 THR A 42 3.182 -6.139 8.349 1.00 0.00 O ATOM 572 CG2 THR A 42 3.281 -8.533 8.648 1.00 0.00 C ATOM 0 H THR A 42 3.653 -6.772 6.108 1.00 0.00 H new ATOM 0 HA THR A 42 1.425 -8.515 6.750 1.00 0.00 H new ATOM 0 HB THR A 42 1.577 -7.286 8.971 1.00 0.00 H new ATOM 0 HG1 THR A 42 3.541 -6.039 9.255 1.00 0.00 H new ATOM 0 HG21 THR A 42 3.674 -8.392 9.655 1.00 0.00 H new ATOM 0 HG22 THR A 42 2.684 -9.445 8.616 1.00 0.00 H new ATOM 0 HG23 THR A 42 4.109 -8.616 7.944 1.00 0.00 H new ATOM 580 N LYS A 43 -0.515 -6.944 6.712 1.00 0.00 N ATOM 581 CA LYS A 43 -1.666 -6.068 6.530 1.00 0.00 C ATOM 582 C LYS A 43 -1.450 -4.733 7.236 1.00 0.00 C ATOM 583 O LYS A 43 -1.929 -3.695 6.780 1.00 0.00 O ATOM 584 CB LYS A 43 -2.934 -6.739 7.062 1.00 0.00 C ATOM 585 CG LYS A 43 -3.146 -6.543 8.553 1.00 0.00 C ATOM 586 CD LYS A 43 -4.418 -7.225 9.029 1.00 0.00 C ATOM 587 CE LYS A 43 -4.166 -8.680 9.397 1.00 0.00 C ATOM 588 NZ LYS A 43 -5.101 -9.154 10.454 1.00 0.00 N ATOM 0 H LYS A 43 -0.753 -7.918 6.897 1.00 0.00 H new ATOM 0 HA LYS A 43 -1.783 -5.880 5.463 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -3.797 -6.343 6.526 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -2.887 -7.807 6.847 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.291 -6.943 9.099 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -3.197 -5.478 8.777 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -4.815 -6.693 9.894 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -5.175 -7.172 8.247 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -4.275 -9.303 8.509 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -3.139 -8.795 9.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -4.897 -10.149 10.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -4.979 -8.576 11.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -6.080 -9.069 10.115 1.00 0.00 H new ATOM 602 N GLU A 44 -0.726 -4.768 8.350 1.00 0.00 N ATOM 603 CA GLU A 44 -0.447 -3.560 9.118 1.00 0.00 C ATOM 604 C GLU A 44 0.468 -2.620 8.339 1.00 0.00 C ATOM 605 O GLU A 44 0.280 -1.404 8.353 1.00 0.00 O ATOM 606 CB GLU A 44 0.194 -3.919 10.460 1.00 0.00 C ATOM 607 CG GLU A 44 -0.745 -4.644 11.410 1.00 0.00 C ATOM 608 CD GLU A 44 -0.127 -4.879 12.774 1.00 0.00 C ATOM 609 OE1 GLU A 44 -0.208 -3.969 13.626 1.00 0.00 O ATOM 610 OE2 GLU A 44 0.437 -5.972 12.990 1.00 0.00 O ATOM 0 H GLU A 44 -0.322 -5.619 8.741 1.00 0.00 H new ATOM 0 HA GLU A 44 -1.392 -3.049 9.301 1.00 0.00 H new ATOM 0 HB2 GLU A 44 1.068 -4.544 10.279 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.548 -3.006 10.939 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.660 -4.063 11.525 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -1.029 -5.602 10.974 1.00 0.00 H new ATOM 617 N GLU A 45 1.458 -3.193 7.662 1.00 0.00 N ATOM 618 CA GLU A 45 2.403 -2.406 6.879 1.00 0.00 C ATOM 619 C GLU A 45 1.745 -1.871 5.610 1.00 0.00 C ATOM 620 O GLU A 45 2.095 -0.795 5.123 1.00 0.00 O ATOM 621 CB GLU A 45 3.626 -3.250 6.516 1.00 0.00 C ATOM 622 CG GLU A 45 4.711 -3.238 7.579 1.00 0.00 C ATOM 623 CD GLU A 45 5.432 -1.907 7.663 1.00 0.00 C ATOM 624 OE1 GLU A 45 5.380 -1.142 6.677 1.00 0.00 O ATOM 625 OE2 GLU A 45 6.046 -1.629 8.714 1.00 0.00 O ATOM 0 H GLU A 45 1.626 -4.199 7.640 1.00 0.00 H new ATOM 0 HA GLU A 45 2.723 -1.559 7.486 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.309 -4.279 6.344 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.044 -2.884 5.578 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.268 -3.468 8.548 1.00 0.00 H new ATOM 0 HG3 GLU A 45 5.434 -4.025 7.364 1.00 0.00 H new ATOM 632 N CYS A 46 0.792 -2.629 5.080 1.00 0.00 N ATOM 633 CA CYS A 46 0.086 -2.233 3.867 1.00 0.00 C ATOM 634 C CYS A 46 -0.720 -0.959 4.098 1.00 0.00 C ATOM 635 O CYS A 46 -0.906 -0.157 3.184 1.00 0.00 O ATOM 636 CB CYS A 46 -0.839 -3.358 3.400 1.00 0.00 C ATOM 637 SG CYS A 46 -0.023 -4.963 3.233 1.00 0.00 S ATOM 0 H CYS A 46 0.490 -3.521 5.471 1.00 0.00 H new ATOM 0 HA CYS A 46 0.828 -2.037 3.093 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -1.663 -3.453 4.107 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -1.273 -3.082 2.439 1.00 0.00 H new ATOM 0 HG CYS A 46 0.598 -5.251 4.338 1.00 0.00 H new ATOM 643 N GLU A 47 -1.196 -0.781 5.327 1.00 0.00 N ATOM 644 CA GLU A 47 -1.984 0.394 5.677 1.00 0.00 C ATOM 645 C GLU A 47 -1.105 1.640 5.739 1.00 0.00 C ATOM 646 O GLU A 47 -1.252 2.559 4.932 1.00 0.00 O ATOM 647 CB GLU A 47 -2.685 0.184 7.021 1.00 0.00 C ATOM 648 CG GLU A 47 -3.178 1.473 7.658 1.00 0.00 C ATOM 649 CD GLU A 47 -2.179 2.058 8.637 1.00 0.00 C ATOM 650 OE1 GLU A 47 -1.700 1.311 9.515 1.00 0.00 O ATOM 651 OE2 GLU A 47 -1.877 3.265 8.525 1.00 0.00 O ATOM 0 H GLU A 47 -1.049 -1.435 6.096 1.00 0.00 H new ATOM 0 HA GLU A 47 -2.736 0.539 4.902 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -3.531 -0.488 6.879 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -1.997 -0.310 7.707 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -3.386 2.204 6.877 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.119 1.282 8.175 1.00 0.00 H new ATOM 658 N LYS A 48 -0.191 1.665 6.702 1.00 0.00 N ATOM 659 CA LYS A 48 0.714 2.796 6.871 1.00 0.00 C ATOM 660 C LYS A 48 1.275 3.249 5.527 1.00 0.00 C ATOM 661 O LYS A 48 1.250 4.436 5.202 1.00 0.00 O ATOM 662 CB LYS A 48 1.860 2.422 7.815 1.00 0.00 C ATOM 663 CG LYS A 48 1.554 2.689 9.278 1.00 0.00 C ATOM 664 CD LYS A 48 2.543 1.984 10.192 1.00 0.00 C ATOM 665 CE LYS A 48 1.908 1.621 11.525 1.00 0.00 C ATOM 666 NZ LYS A 48 1.262 0.280 11.484 1.00 0.00 N ATOM 0 H LYS A 48 -0.057 0.914 7.379 1.00 0.00 H new ATOM 0 HA LYS A 48 0.149 3.621 7.305 1.00 0.00 H new ATOM 0 HB2 LYS A 48 2.094 1.365 7.688 1.00 0.00 H new ATOM 0 HB3 LYS A 48 2.751 2.982 7.531 1.00 0.00 H new ATOM 0 HG2 LYS A 48 1.584 3.762 9.467 1.00 0.00 H new ATOM 0 HG3 LYS A 48 0.543 2.353 9.506 1.00 0.00 H new ATOM 0 HD2 LYS A 48 2.910 1.081 9.705 1.00 0.00 H new ATOM 0 HD3 LYS A 48 3.406 2.628 10.362 1.00 0.00 H new ATOM 0 HE2 LYS A 48 2.669 1.634 12.305 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.166 2.374 11.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 0.841 0.069 12.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 0.519 0.275 10.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 1.975 -0.442 11.255 1.00 0.00 H new ATOM 680 N HIS A 49 1.779 2.296 4.750 1.00 0.00 N ATOM 681 CA HIS A 49 2.344 2.598 3.439 1.00 0.00 C ATOM 682 C HIS A 49 1.355 3.391 2.591 1.00 0.00 C ATOM 683 O HIS A 49 1.745 4.277 1.830 1.00 0.00 O ATOM 684 CB HIS A 49 2.732 1.307 2.718 1.00 0.00 C ATOM 685 CG HIS A 49 3.404 1.536 1.400 1.00 0.00 C ATOM 686 ND1 HIS A 49 4.770 1.452 1.227 1.00 0.00 N ATOM 687 CD2 HIS A 49 2.891 1.846 0.186 1.00 0.00 C ATOM 688 CE1 HIS A 49 5.068 1.703 -0.036 1.00 0.00 C ATOM 689 NE2 HIS A 49 3.945 1.944 -0.689 1.00 0.00 N ATOM 0 H HIS A 49 1.808 1.309 5.005 1.00 0.00 H new ATOM 0 HA HIS A 49 3.237 3.205 3.587 1.00 0.00 H new ATOM 0 HB2 HIS A 49 3.396 0.728 3.359 1.00 0.00 H new ATOM 0 HB3 HIS A 49 1.837 0.705 2.560 1.00 0.00 H new ATOM 0 HD1 HIS A 49 5.445 1.231 1.959 1.00 0.00 H new ATOM 0 HD2 HIS A 49 1.847 1.990 -0.050 1.00 0.00 H new ATOM 0 HE1 HIS A 49 6.061 1.710 -0.462 1.00 0.00 H new ATOM 698 N TYR A 50 0.074 3.067 2.726 1.00 0.00 N ATOM 699 CA TYR A 50 -0.971 3.747 1.969 1.00 0.00 C ATOM 700 C TYR A 50 -1.266 5.121 2.562 1.00 0.00 C ATOM 701 O TYR A 50 -1.151 6.140 1.882 1.00 0.00 O ATOM 702 CB TYR A 50 -2.246 2.903 1.948 1.00 0.00 C ATOM 703 CG TYR A 50 -3.333 3.470 1.063 1.00 0.00 C ATOM 704 CD1 TYR A 50 -4.166 4.486 1.516 1.00 0.00 C ATOM 705 CD2 TYR A 50 -3.528 2.989 -0.226 1.00 0.00 C ATOM 706 CE1 TYR A 50 -5.160 5.006 0.710 1.00 0.00 C ATOM 707 CE2 TYR A 50 -4.519 3.504 -1.039 1.00 0.00 C ATOM 708 CZ TYR A 50 -5.333 4.513 -0.566 1.00 0.00 C ATOM 709 OH TYR A 50 -6.322 5.028 -1.372 1.00 0.00 O ATOM 0 H TYR A 50 -0.266 2.338 3.353 1.00 0.00 H new ATOM 0 HA TYR A 50 -0.616 3.881 0.947 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -2.000 1.897 1.608 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -2.628 2.811 2.965 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -4.034 4.875 2.515 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -2.894 2.199 -0.599 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -5.799 5.795 1.078 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.656 3.119 -2.039 1.00 0.00 H new ATOM 0 HH TYR A 50 -6.308 4.571 -2.239 1.00 0.00 H new ATOM 719 N MET A 51 -1.647 5.139 3.835 1.00 0.00 N ATOM 720 CA MET A 51 -1.957 6.388 4.522 1.00 0.00 C ATOM 721 C MET A 51 -0.709 7.251 4.671 1.00 0.00 C ATOM 722 O MET A 51 -0.794 8.430 5.017 1.00 0.00 O ATOM 723 CB MET A 51 -2.560 6.101 5.899 1.00 0.00 C ATOM 724 CG MET A 51 -3.882 5.353 5.839 1.00 0.00 C ATOM 725 SD MET A 51 -5.201 6.331 5.093 1.00 0.00 S ATOM 726 CE MET A 51 -5.604 7.440 6.440 1.00 0.00 C ATOM 0 H MET A 51 -1.749 4.304 4.412 1.00 0.00 H new ATOM 0 HA MET A 51 -2.684 6.933 3.921 1.00 0.00 H new ATOM 0 HB2 MET A 51 -1.848 5.518 6.484 1.00 0.00 H new ATOM 0 HB3 MET A 51 -2.709 7.044 6.425 1.00 0.00 H new ATOM 0 HG2 MET A 51 -3.749 4.434 5.268 1.00 0.00 H new ATOM 0 HG3 MET A 51 -4.177 5.062 6.847 1.00 0.00 H new ATOM 0 HE1 MET A 51 -6.665 7.686 6.404 1.00 0.00 H new ATOM 0 HE2 MET A 51 -5.376 6.957 7.390 1.00 0.00 H new ATOM 0 HE3 MET A 51 -5.017 8.354 6.347 1.00 0.00 H new ATOM 736 N LYS A 52 0.450 6.658 4.407 1.00 0.00 N ATOM 737 CA LYS A 52 1.717 7.373 4.510 1.00 0.00 C ATOM 738 C LYS A 52 1.936 8.271 3.297 1.00 0.00 C ATOM 739 O LYS A 52 2.194 9.467 3.436 1.00 0.00 O ATOM 740 CB LYS A 52 2.876 6.382 4.640 1.00 0.00 C ATOM 741 CG LYS A 52 4.243 7.018 4.456 1.00 0.00 C ATOM 742 CD LYS A 52 4.710 7.714 5.723 1.00 0.00 C ATOM 743 CE LYS A 52 5.270 6.721 6.730 1.00 0.00 C ATOM 744 NZ LYS A 52 6.632 6.255 6.351 1.00 0.00 N ATOM 0 H LYS A 52 0.538 5.683 4.120 1.00 0.00 H new ATOM 0 HA LYS A 52 1.680 7.999 5.401 1.00 0.00 H new ATOM 0 HB2 LYS A 52 2.833 5.912 5.622 1.00 0.00 H new ATOM 0 HB3 LYS A 52 2.751 5.590 3.902 1.00 0.00 H new ATOM 0 HG2 LYS A 52 4.966 6.253 4.173 1.00 0.00 H new ATOM 0 HG3 LYS A 52 4.203 7.738 3.638 1.00 0.00 H new ATOM 0 HD2 LYS A 52 5.473 8.451 5.474 1.00 0.00 H new ATOM 0 HD3 LYS A 52 3.877 8.256 6.170 1.00 0.00 H new ATOM 0 HE2 LYS A 52 5.306 7.185 7.716 1.00 0.00 H new ATOM 0 HE3 LYS A 52 4.601 5.864 6.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 7.026 5.674 7.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 6.575 5.687 5.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 7.247 7.077 6.188 1.00 0.00 H new