USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 371 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 43 THR OG1 : rot 136:sc= 1.34 USER MOD Set 1.2: A 46 THR OG1 : rot 26:sc= 1.11 USER MOD Set 2.1: A 23 GLN :FLIP amide:sc= -0.087 F(o=-0.88,f=0.7) USER MOD Set 2.2: A 32 THR OG1 : rot 75:sc= 0.783 USER MOD Single : A 13 GLN :FLIP amide:sc= -1.04 F(o=-5.7!,f=-1) USER MOD Single : A 18 MET CE :methyl -156:sc= -0.209 (180deg=-0.868) USER MOD Single : A 22 SER OG : rot 80:sc= 0.373 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0.373 USER MOD Single : A 29 GLN : amide:sc= -1.81! X(o=-1.8!,f=-1.7) USER MOD Single : A 34 CYS SG : rot 78:sc= 0.144 USER MOD Single : A 35 SER OG : rot -84:sc= 1.25 USER MOD Single : A 39 LYS NZ :NH3+ 169:sc=-0.00771 (180deg=-0.151) USER MOD Single : A 42 CYS SG : rot 170:sc= -0.198 USER MOD Single : A 53 GLN : amide:sc= -0.0452 X(o=-0.045,f=-0.47) USER MOD Single : A 54 HIS : no HD1:sc= -0.998 X(o=-1,f=-0.84) USER MOD ----------------------------------------------------------------- ATOM 153 N GLU A 10 9.437 -5.533 13.456 1.00 0.00 N ATOM 154 CA GLU A 10 9.641 -4.627 14.581 1.00 0.00 C ATOM 155 C GLU A 10 11.119 -4.573 14.962 1.00 0.00 C ATOM 156 O GLU A 10 11.663 -3.505 15.236 1.00 0.00 O ATOM 157 CB GLU A 10 8.817 -5.089 15.788 1.00 0.00 C ATOM 158 CG GLU A 10 7.364 -5.399 15.465 1.00 0.00 C ATOM 159 CD GLU A 10 6.612 -4.213 14.898 1.00 0.00 C ATOM 160 OE1 GLU A 10 6.045 -3.429 15.685 1.00 0.00 O ATOM 161 OE2 GLU A 10 6.565 -4.071 13.658 1.00 0.00 O ATOM 0 HA GLU A 10 9.315 -3.631 14.283 1.00 0.00 H new ATOM 0 HB2 GLU A 10 9.282 -5.979 16.212 1.00 0.00 H new ATOM 0 HB3 GLU A 10 8.851 -4.315 16.555 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.325 -6.221 14.750 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.862 -5.740 16.371 1.00 0.00 H new ATOM 168 N VAL A 11 11.765 -5.736 14.951 1.00 0.00 N ATOM 169 CA VAL A 11 13.175 -5.838 15.309 1.00 0.00 C ATOM 170 C VAL A 11 14.043 -5.130 14.274 1.00 0.00 C ATOM 171 O VAL A 11 14.967 -4.395 14.621 1.00 0.00 O ATOM 172 CB VAL A 11 13.623 -7.313 15.429 1.00 0.00 C ATOM 173 CG1 VAL A 11 15.076 -7.413 15.878 1.00 0.00 C ATOM 174 CG2 VAL A 11 12.713 -8.071 16.386 1.00 0.00 C ATOM 0 H VAL A 11 11.332 -6.624 14.697 1.00 0.00 H new ATOM 0 HA VAL A 11 13.299 -5.357 16.279 1.00 0.00 H new ATOM 0 HB VAL A 11 13.546 -7.769 14.442 1.00 0.00 H new ATOM 0 HG11 VAL A 11 15.362 -8.462 15.953 1.00 0.00 H new ATOM 0 HG12 VAL A 11 15.717 -6.913 15.151 1.00 0.00 H new ATOM 0 HG13 VAL A 11 15.190 -6.935 16.851 1.00 0.00 H new ATOM 0 HG21 VAL A 11 13.043 -9.107 16.458 1.00 0.00 H new ATOM 0 HG22 VAL A 11 12.755 -7.607 17.372 1.00 0.00 H new ATOM 0 HG23 VAL A 11 11.689 -8.042 16.014 1.00 0.00 H new ATOM 184 N ARG A 12 13.720 -5.339 13.000 1.00 0.00 N ATOM 185 CA ARG A 12 14.467 -4.721 11.909 1.00 0.00 C ATOM 186 C ARG A 12 14.310 -3.203 11.933 1.00 0.00 C ATOM 187 O ARG A 12 15.250 -2.472 11.629 1.00 0.00 O ATOM 188 CB ARG A 12 14.013 -5.287 10.562 1.00 0.00 C ATOM 189 CG ARG A 12 14.452 -6.727 10.336 1.00 0.00 C ATOM 190 CD ARG A 12 13.884 -7.308 9.047 1.00 0.00 C ATOM 191 NE ARG A 12 14.259 -6.532 7.860 1.00 0.00 N ATOM 192 CZ ARG A 12 14.785 -7.065 6.751 1.00 0.00 C ATOM 193 NH1 ARG A 12 15.106 -8.354 6.714 1.00 0.00 N ATOM 194 NH2 ARG A 12 15.004 -6.313 5.680 1.00 0.00 N ATOM 0 H ARG A 12 12.946 -5.931 12.698 1.00 0.00 H new ATOM 0 HA ARG A 12 15.523 -4.954 12.045 1.00 0.00 H new ATOM 0 HB2 ARG A 12 12.926 -5.232 10.500 1.00 0.00 H new ATOM 0 HB3 ARG A 12 14.410 -4.663 9.761 1.00 0.00 H new ATOM 0 HG2 ARG A 12 15.541 -6.772 10.304 1.00 0.00 H new ATOM 0 HG3 ARG A 12 14.133 -7.339 11.180 1.00 0.00 H new ATOM 0 HD2 ARG A 12 14.235 -8.334 8.931 1.00 0.00 H new ATOM 0 HD3 ARG A 12 12.797 -7.349 9.120 1.00 0.00 H new ATOM 0 HE ARG A 12 14.109 -5.523 7.881 1.00 0.00 H new ATOM 0 HH11 ARG A 12 14.952 -8.942 7.533 1.00 0.00 H new ATOM 0 HH12 ARG A 12 15.507 -8.756 5.866 1.00 0.00 H new ATOM 0 HH21 ARG A 12 14.771 -5.320 5.698 1.00 0.00 H new ATOM 0 HH22 ARG A 12 15.405 -6.728 4.839 1.00 0.00 H new ATOM 208 N GLN A 13 13.124 -2.734 12.303 1.00 0.00 N ATOM 209 CA GLN A 13 12.881 -1.304 12.429 1.00 0.00 C ATOM 210 C GLN A 13 13.708 -0.725 13.572 1.00 0.00 C ATOM 211 O GLN A 13 14.356 0.309 13.415 1.00 0.00 O ATOM 212 CB GLN A 13 11.391 -1.027 12.660 1.00 0.00 C ATOM 213 CG GLN A 13 11.035 0.455 12.784 1.00 0.00 C ATOM 214 CD GLN A 13 11.103 1.222 11.468 1.00 0.00 C ATOM 215 OE1 GLN A 13 12.000 0.824 10.578 1.00 0.00 O flip ATOM 216 NE2 GLN A 13 10.359 2.182 11.261 1.00 0.00 N flip ATOM 0 H GLN A 13 12.319 -3.322 12.520 1.00 0.00 H new ATOM 0 HA GLN A 13 13.181 -0.822 11.499 1.00 0.00 H new ATOM 0 HB2 GLN A 13 10.822 -1.457 11.836 1.00 0.00 H new ATOM 0 HB3 GLN A 13 11.075 -1.541 13.568 1.00 0.00 H new ATOM 0 HG2 GLN A 13 10.028 0.543 13.192 1.00 0.00 H new ATOM 0 HG3 GLN A 13 11.711 0.922 13.500 1.00 0.00 H new ATOM 0 HE21 GLN A 13 9.679 2.462 11.968 1.00 0.00 H new ATOM 0 HE22 GLN A 13 10.423 2.697 10.383 1.00 0.00 H new ATOM 225 N ARG A 14 13.681 -1.407 14.712 1.00 0.00 N ATOM 226 CA ARG A 14 14.454 -0.995 15.880 1.00 0.00 C ATOM 227 C ARG A 14 15.944 -0.917 15.562 1.00 0.00 C ATOM 228 O ARG A 14 16.586 0.111 15.785 1.00 0.00 O ATOM 229 CB ARG A 14 14.247 -1.979 17.032 1.00 0.00 C ATOM 230 CG ARG A 14 12.876 -1.914 17.682 1.00 0.00 C ATOM 231 CD ARG A 14 12.731 -2.983 18.755 1.00 0.00 C ATOM 232 NE ARG A 14 13.840 -2.951 19.713 1.00 0.00 N ATOM 233 CZ ARG A 14 14.076 -3.903 20.618 1.00 0.00 C ATOM 234 NH1 ARG A 14 13.266 -4.949 20.716 1.00 0.00 N ATOM 235 NH2 ARG A 14 15.126 -3.811 21.426 1.00 0.00 N ATOM 0 H ARG A 14 13.129 -2.253 14.853 1.00 0.00 H new ATOM 0 HA ARG A 14 14.101 -0.005 16.169 1.00 0.00 H new ATOM 0 HB2 ARG A 14 14.411 -2.991 16.662 1.00 0.00 H new ATOM 0 HB3 ARG A 14 15.004 -1.791 17.793 1.00 0.00 H new ATOM 0 HG2 ARG A 14 12.725 -0.929 18.122 1.00 0.00 H new ATOM 0 HG3 ARG A 14 12.104 -2.047 16.924 1.00 0.00 H new ATOM 0 HD2 ARG A 14 11.789 -2.840 19.285 1.00 0.00 H new ATOM 0 HD3 ARG A 14 12.686 -3.965 18.285 1.00 0.00 H new ATOM 0 HE ARG A 14 14.471 -2.150 19.686 1.00 0.00 H new ATOM 0 HH11 ARG A 14 12.458 -5.028 20.098 1.00 0.00 H new ATOM 0 HH12 ARG A 14 13.451 -5.674 21.409 1.00 0.00 H new ATOM 0 HH21 ARG A 14 15.755 -3.011 21.356 1.00 0.00 H new ATOM 0 HH22 ARG A 14 15.304 -4.540 22.117 1.00 0.00 H new ATOM 249 N ALA A 15 16.474 -2.011 15.030 1.00 0.00 N ATOM 250 CA ALA A 15 17.902 -2.141 14.779 1.00 0.00 C ATOM 251 C ALA A 15 18.421 -1.060 13.841 1.00 0.00 C ATOM 252 O ALA A 15 19.285 -0.265 14.215 1.00 0.00 O ATOM 253 CB ALA A 15 18.203 -3.519 14.221 1.00 0.00 C ATOM 0 H ALA A 15 15.928 -2.830 14.762 1.00 0.00 H new ATOM 0 HA ALA A 15 18.419 -2.013 15.730 1.00 0.00 H new ATOM 0 HB1 ALA A 15 19.273 -3.610 14.035 1.00 0.00 H new ATOM 0 HB2 ALA A 15 17.893 -4.278 14.939 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.659 -3.660 13.287 1.00 0.00 H new ATOM 259 N VAL A 16 17.871 -1.018 12.636 1.00 0.00 N ATOM 260 CA VAL A 16 18.338 -0.095 11.608 1.00 0.00 C ATOM 261 C VAL A 16 18.239 1.357 12.074 1.00 0.00 C ATOM 262 O VAL A 16 19.151 2.154 11.842 1.00 0.00 O ATOM 263 CB VAL A 16 17.549 -0.269 10.293 1.00 0.00 C ATOM 264 CG1 VAL A 16 18.009 0.737 9.255 1.00 0.00 C ATOM 265 CG2 VAL A 16 17.707 -1.684 9.761 1.00 0.00 C ATOM 0 H VAL A 16 17.097 -1.615 12.344 1.00 0.00 H new ATOM 0 HA VAL A 16 19.385 -0.334 11.424 1.00 0.00 H new ATOM 0 HB VAL A 16 16.494 -0.091 10.502 1.00 0.00 H new ATOM 0 HG11 VAL A 16 17.440 0.597 8.336 1.00 0.00 H new ATOM 0 HG12 VAL A 16 17.848 1.747 9.631 1.00 0.00 H new ATOM 0 HG13 VAL A 16 19.070 0.590 9.051 1.00 0.00 H new ATOM 0 HG21 VAL A 16 17.144 -1.789 8.833 1.00 0.00 H new ATOM 0 HG22 VAL A 16 18.761 -1.886 9.571 1.00 0.00 H new ATOM 0 HG23 VAL A 16 17.329 -2.394 10.497 1.00 0.00 H new ATOM 275 N ARG A 17 17.145 1.690 12.750 1.00 0.00 N ATOM 276 CA ARG A 17 16.930 3.049 13.224 1.00 0.00 C ATOM 277 C ARG A 17 18.013 3.450 14.221 1.00 0.00 C ATOM 278 O ARG A 17 18.570 4.544 14.140 1.00 0.00 O ATOM 279 CB ARG A 17 15.557 3.185 13.879 1.00 0.00 C ATOM 280 CG ARG A 17 15.192 4.621 14.215 1.00 0.00 C ATOM 281 CD ARG A 17 14.114 4.694 15.282 1.00 0.00 C ATOM 282 NE ARG A 17 14.562 4.104 16.543 1.00 0.00 N ATOM 283 CZ ARG A 17 15.371 4.714 17.412 1.00 0.00 C ATOM 284 NH1 ARG A 17 15.859 5.926 17.148 1.00 0.00 N ATOM 285 NH2 ARG A 17 15.696 4.101 18.539 1.00 0.00 N ATOM 0 H ARG A 17 16.396 1.038 12.981 1.00 0.00 H new ATOM 0 HA ARG A 17 16.977 3.713 12.361 1.00 0.00 H new ATOM 0 HB2 ARG A 17 14.801 2.772 13.211 1.00 0.00 H new ATOM 0 HB3 ARG A 17 15.537 2.589 14.791 1.00 0.00 H new ATOM 0 HG2 ARG A 17 16.080 5.151 14.559 1.00 0.00 H new ATOM 0 HG3 ARG A 17 14.847 5.129 13.314 1.00 0.00 H new ATOM 0 HD2 ARG A 17 13.834 5.735 15.446 1.00 0.00 H new ATOM 0 HD3 ARG A 17 13.221 4.175 14.934 1.00 0.00 H new ATOM 0 HE ARG A 17 14.235 3.166 16.773 1.00 0.00 H new ATOM 0 HH11 ARG A 17 15.615 6.395 16.276 1.00 0.00 H new ATOM 0 HH12 ARG A 17 16.476 6.384 17.818 1.00 0.00 H new ATOM 0 HH21 ARG A 17 15.329 3.170 18.738 1.00 0.00 H new ATOM 0 HH22 ARG A 17 16.314 4.559 19.209 1.00 0.00 H new ATOM 299 N MET A 18 18.316 2.553 15.153 1.00 0.00 N ATOM 300 CA MET A 18 19.318 2.826 16.176 1.00 0.00 C ATOM 301 C MET A 18 20.718 2.891 15.564 1.00 0.00 C ATOM 302 O MET A 18 21.581 3.633 16.041 1.00 0.00 O ATOM 303 CB MET A 18 19.258 1.762 17.275 1.00 0.00 C ATOM 304 CG MET A 18 20.242 1.999 18.411 1.00 0.00 C ATOM 305 SD MET A 18 20.020 0.844 19.780 1.00 0.00 S ATOM 306 CE MET A 18 18.372 1.285 20.330 1.00 0.00 C ATOM 0 H MET A 18 17.883 1.632 15.221 1.00 0.00 H new ATOM 0 HA MET A 18 19.100 3.797 16.620 1.00 0.00 H new ATOM 0 HB2 MET A 18 18.247 1.730 17.682 1.00 0.00 H new ATOM 0 HB3 MET A 18 19.455 0.785 16.834 1.00 0.00 H new ATOM 0 HG2 MET A 18 21.259 1.911 18.029 1.00 0.00 H new ATOM 0 HG3 MET A 18 20.126 3.018 18.779 1.00 0.00 H new ATOM 0 HE1 MET A 18 18.248 0.999 21.375 1.00 0.00 H new ATOM 0 HE2 MET A 18 18.230 2.361 20.229 1.00 0.00 H new ATOM 0 HE3 MET A 18 17.634 0.763 19.721 1.00 0.00 H new ATOM 316 N VAL A 19 20.938 2.115 14.507 1.00 0.00 N ATOM 317 CA VAL A 19 22.202 2.160 13.783 1.00 0.00 C ATOM 318 C VAL A 19 22.386 3.520 13.118 1.00 0.00 C ATOM 319 O VAL A 19 23.405 4.178 13.320 1.00 0.00 O ATOM 320 CB VAL A 19 22.293 1.047 12.717 1.00 0.00 C ATOM 321 CG1 VAL A 19 23.556 1.197 11.880 1.00 0.00 C ATOM 322 CG2 VAL A 19 22.255 -0.324 13.372 1.00 0.00 C ATOM 0 H VAL A 19 20.260 1.450 14.135 1.00 0.00 H new ATOM 0 HA VAL A 19 22.997 1.998 14.511 1.00 0.00 H new ATOM 0 HB VAL A 19 21.431 1.142 12.056 1.00 0.00 H new ATOM 0 HG11 VAL A 19 23.596 0.401 11.137 1.00 0.00 H new ATOM 0 HG12 VAL A 19 23.546 2.164 11.376 1.00 0.00 H new ATOM 0 HG13 VAL A 19 24.431 1.134 12.527 1.00 0.00 H new ATOM 0 HG21 VAL A 19 22.320 -1.096 12.605 1.00 0.00 H new ATOM 0 HG22 VAL A 19 23.096 -0.423 14.058 1.00 0.00 H new ATOM 0 HG23 VAL A 19 21.322 -0.438 13.923 1.00 0.00 H new ATOM 332 N LEU A 20 21.387 3.943 12.346 1.00 0.00 N ATOM 333 CA LEU A 20 21.425 5.241 11.672 1.00 0.00 C ATOM 334 C LEU A 20 21.588 6.368 12.684 1.00 0.00 C ATOM 335 O LEU A 20 22.355 7.307 12.468 1.00 0.00 O ATOM 336 CB LEU A 20 20.146 5.459 10.861 1.00 0.00 C ATOM 337 CG LEU A 20 19.912 4.459 9.729 1.00 0.00 C ATOM 338 CD1 LEU A 20 18.565 4.714 9.071 1.00 0.00 C ATOM 339 CD2 LEU A 20 21.037 4.536 8.703 1.00 0.00 C ATOM 0 H LEU A 20 20.539 3.405 12.171 1.00 0.00 H new ATOM 0 HA LEU A 20 22.281 5.247 10.997 1.00 0.00 H new ATOM 0 HB2 LEU A 20 19.294 5.420 11.540 1.00 0.00 H new ATOM 0 HB3 LEU A 20 20.171 6.463 10.437 1.00 0.00 H new ATOM 0 HG LEU A 20 19.906 3.454 10.150 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.411 3.995 8.267 1.00 0.00 H new ATOM 0 HD12 LEU A 20 17.772 4.606 9.811 1.00 0.00 H new ATOM 0 HD13 LEU A 20 18.545 5.725 8.663 1.00 0.00 H new ATOM 0 HD21 LEU A 20 20.852 3.816 7.905 1.00 0.00 H new ATOM 0 HD22 LEU A 20 21.078 5.541 8.283 1.00 0.00 H new ATOM 0 HD23 LEU A 20 21.987 4.306 9.186 1.00 0.00 H new ATOM 351 N GLU A 21 20.865 6.253 13.792 1.00 0.00 N ATOM 352 CA GLU A 21 20.929 7.228 14.871 1.00 0.00 C ATOM 353 C GLU A 21 22.364 7.392 15.371 1.00 0.00 C ATOM 354 O GLU A 21 22.865 8.509 15.500 1.00 0.00 O ATOM 355 CB GLU A 21 20.017 6.779 16.014 1.00 0.00 C ATOM 356 CG GLU A 21 19.964 7.745 17.183 1.00 0.00 C ATOM 357 CD GLU A 21 19.093 7.233 18.309 1.00 0.00 C ATOM 358 OE1 GLU A 21 17.865 7.452 18.265 1.00 0.00 O ATOM 359 OE2 GLU A 21 19.631 6.606 19.247 1.00 0.00 O ATOM 0 H GLU A 21 20.220 5.483 13.966 1.00 0.00 H new ATOM 0 HA GLU A 21 20.592 8.194 14.495 1.00 0.00 H new ATOM 0 HB2 GLU A 21 19.008 6.640 15.626 1.00 0.00 H new ATOM 0 HB3 GLU A 21 20.356 5.808 16.375 1.00 0.00 H new ATOM 0 HG2 GLU A 21 20.974 7.917 17.556 1.00 0.00 H new ATOM 0 HG3 GLU A 21 19.583 8.707 16.840 1.00 0.00 H new ATOM 366 N SER A 22 23.026 6.272 15.625 1.00 0.00 N ATOM 367 CA SER A 22 24.388 6.292 16.136 1.00 0.00 C ATOM 368 C SER A 22 25.386 6.609 15.019 1.00 0.00 C ATOM 369 O SER A 22 26.473 7.125 15.272 1.00 0.00 O ATOM 370 CB SER A 22 24.707 4.953 16.792 1.00 0.00 C ATOM 371 OG SER A 22 23.709 4.617 17.746 1.00 0.00 O ATOM 0 H SER A 22 22.641 5.338 15.485 1.00 0.00 H new ATOM 0 HA SER A 22 24.474 7.080 16.884 1.00 0.00 H new ATOM 0 HB2 SER A 22 24.769 4.174 16.032 1.00 0.00 H new ATOM 0 HB3 SER A 22 25.681 5.002 17.278 1.00 0.00 H new ATOM 0 HG SER A 22 22.926 4.251 17.285 1.00 0.00 H new ATOM 377 N GLN A 23 25.002 6.314 13.784 1.00 0.00 N ATOM 378 CA GLN A 23 25.819 6.649 12.621 1.00 0.00 C ATOM 379 C GLN A 23 25.867 8.165 12.436 1.00 0.00 C ATOM 380 O GLN A 23 26.759 8.701 11.780 1.00 0.00 O ATOM 381 CB GLN A 23 25.260 5.958 11.369 1.00 0.00 C ATOM 382 CG GLN A 23 26.031 6.241 10.084 1.00 0.00 C ATOM 383 CD GLN A 23 27.500 5.854 10.159 1.00 0.00 C ATOM 384 OE1 GLN A 23 27.821 4.869 10.986 1.00 0.00 O flip ATOM 385 NE2 GLN A 23 28.340 6.440 9.477 1.00 0.00 N flip ATOM 0 H GLN A 23 24.126 5.841 13.559 1.00 0.00 H new ATOM 0 HA GLN A 23 26.837 6.292 12.781 1.00 0.00 H new ATOM 0 HB2 GLN A 23 25.249 4.882 11.540 1.00 0.00 H new ATOM 0 HB3 GLN A 23 24.225 6.270 11.231 1.00 0.00 H new ATOM 0 HG2 GLN A 23 25.563 5.700 9.262 1.00 0.00 H new ATOM 0 HG3 GLN A 23 25.955 7.303 9.851 1.00 0.00 H new ATOM 0 HE21 GLN A 23 28.054 7.193 8.852 1.00 0.00 H new ATOM 0 HE22 GLN A 23 29.322 6.172 9.537 1.00 0.00 H new ATOM 394 N GLY A 24 24.901 8.851 13.035 1.00 0.00 N ATOM 395 CA GLY A 24 24.920 10.302 13.056 1.00 0.00 C ATOM 396 C GLY A 24 25.927 10.838 14.058 1.00 0.00 C ATOM 397 O GLY A 24 26.099 12.047 14.194 1.00 0.00 O ATOM 0 H GLY A 24 24.103 8.427 13.508 1.00 0.00 H new ATOM 0 HA2 GLY A 24 25.162 10.677 12.061 1.00 0.00 H new ATOM 0 HA3 GLY A 24 23.926 10.675 13.304 1.00 0.00 H new ATOM 401 N GLU A 25 26.583 9.924 14.761 1.00 0.00 N ATOM 402 CA GLU A 25 27.609 10.272 15.731 1.00 0.00 C ATOM 403 C GLU A 25 28.950 9.679 15.306 1.00 0.00 C ATOM 404 O GLU A 25 29.946 10.394 15.181 1.00 0.00 O ATOM 405 CB GLU A 25 27.215 9.745 17.116 1.00 0.00 C ATOM 406 CG GLU A 25 28.215 10.077 18.213 1.00 0.00 C ATOM 407 CD GLU A 25 28.382 11.568 18.410 1.00 0.00 C ATOM 408 OE1 GLU A 25 27.471 12.203 18.984 1.00 0.00 O ATOM 409 OE2 GLU A 25 29.426 12.110 17.998 1.00 0.00 O ATOM 0 H GLU A 25 26.418 8.921 14.674 1.00 0.00 H new ATOM 0 HA GLU A 25 27.703 11.357 15.778 1.00 0.00 H new ATOM 0 HB2 GLU A 25 26.243 10.158 17.387 1.00 0.00 H new ATOM 0 HB3 GLU A 25 27.097 8.663 17.061 1.00 0.00 H new ATOM 0 HG2 GLU A 25 27.887 9.624 19.149 1.00 0.00 H new ATOM 0 HG3 GLU A 25 29.181 9.636 17.966 1.00 0.00 H new ATOM 416 N TYR A 26 28.960 8.372 15.072 1.00 0.00 N ATOM 417 CA TYR A 26 30.174 7.670 14.672 1.00 0.00 C ATOM 418 C TYR A 26 30.476 7.920 13.201 1.00 0.00 C ATOM 419 O TYR A 26 29.565 8.023 12.383 1.00 0.00 O ATOM 420 CB TYR A 26 30.032 6.165 14.914 1.00 0.00 C ATOM 421 CG TYR A 26 29.837 5.784 16.364 1.00 0.00 C ATOM 422 CD1 TYR A 26 30.926 5.585 17.202 1.00 0.00 C ATOM 423 CD2 TYR A 26 28.563 5.613 16.893 1.00 0.00 C ATOM 424 CE1 TYR A 26 30.750 5.230 18.528 1.00 0.00 C ATOM 425 CE2 TYR A 26 28.380 5.258 18.213 1.00 0.00 C ATOM 426 CZ TYR A 26 29.474 5.067 19.028 1.00 0.00 C ATOM 427 OH TYR A 26 29.291 4.712 20.345 1.00 0.00 O ATOM 0 H TYR A 26 28.137 7.775 15.153 1.00 0.00 H new ATOM 0 HA TYR A 26 30.997 8.052 15.276 1.00 0.00 H new ATOM 0 HB2 TYR A 26 29.186 5.794 14.336 1.00 0.00 H new ATOM 0 HB3 TYR A 26 30.922 5.662 14.535 1.00 0.00 H new ATOM 0 HD1 TYR A 26 31.926 5.709 16.813 1.00 0.00 H new ATOM 0 HD2 TYR A 26 27.701 5.761 16.259 1.00 0.00 H new ATOM 0 HE1 TYR A 26 31.607 5.081 19.168 1.00 0.00 H new ATOM 0 HE2 TYR A 26 27.382 5.130 18.606 1.00 0.00 H new ATOM 0 HH TYR A 26 28.332 4.640 20.534 1.00 0.00 H new ATOM 437 N ASP A 27 31.755 8.019 12.872 1.00 0.00 N ATOM 438 CA ASP A 27 32.178 8.180 11.485 1.00 0.00 C ATOM 439 C ASP A 27 32.394 6.817 10.857 1.00 0.00 C ATOM 440 O ASP A 27 32.488 6.680 9.638 1.00 0.00 O ATOM 441 CB ASP A 27 33.468 9.005 11.391 1.00 0.00 C ATOM 442 CG ASP A 27 34.663 8.317 12.026 1.00 0.00 C ATOM 443 OD1 ASP A 27 35.367 7.557 11.326 1.00 0.00 O ATOM 444 OD2 ASP A 27 34.906 8.537 13.233 1.00 0.00 O ATOM 0 H ASP A 27 32.520 7.991 13.546 1.00 0.00 H new ATOM 0 HA ASP A 27 31.394 8.713 10.948 1.00 0.00 H new ATOM 0 HB2 ASP A 27 33.687 9.207 10.343 1.00 0.00 H new ATOM 0 HB3 ASP A 27 33.312 9.969 11.875 1.00 0.00 H new ATOM 449 N SER A 28 32.466 5.807 11.708 1.00 0.00 N ATOM 450 CA SER A 28 32.679 4.446 11.266 1.00 0.00 C ATOM 451 C SER A 28 31.381 3.655 11.321 1.00 0.00 C ATOM 452 O SER A 28 30.679 3.647 12.341 1.00 0.00 O ATOM 453 CB SER A 28 33.742 3.769 12.131 1.00 0.00 C ATOM 454 OG SER A 28 33.845 2.386 11.834 1.00 0.00 O ATOM 0 H SER A 28 32.378 5.910 12.719 1.00 0.00 H new ATOM 0 HA SER A 28 33.026 4.471 10.233 1.00 0.00 H new ATOM 0 HB2 SER A 28 34.706 4.251 11.969 1.00 0.00 H new ATOM 0 HB3 SER A 28 33.494 3.899 13.184 1.00 0.00 H new ATOM 0 HG SER A 28 34.533 1.980 12.401 1.00 0.00 H new ATOM 460 N GLN A 29 31.061 3.003 10.217 1.00 0.00 N ATOM 461 CA GLN A 29 29.897 2.142 10.152 1.00 0.00 C ATOM 462 C GLN A 29 30.106 0.931 11.051 1.00 0.00 C ATOM 463 O GLN A 29 29.196 0.500 11.759 1.00 0.00 O ATOM 464 CB GLN A 29 29.651 1.684 8.709 1.00 0.00 C ATOM 465 CG GLN A 29 28.352 0.918 8.533 1.00 0.00 C ATOM 466 CD GLN A 29 27.133 1.802 8.704 1.00 0.00 C ATOM 467 OE1 GLN A 29 27.155 2.986 8.368 1.00 0.00 O ATOM 468 NE2 GLN A 29 26.069 1.242 9.252 1.00 0.00 N ATOM 0 H GLN A 29 31.595 3.055 9.350 1.00 0.00 H new ATOM 0 HA GLN A 29 29.025 2.701 10.493 1.00 0.00 H new ATOM 0 HB2 GLN A 29 29.641 2.556 8.055 1.00 0.00 H new ATOM 0 HB3 GLN A 29 30.481 1.055 8.389 1.00 0.00 H new ATOM 0 HG2 GLN A 29 28.332 0.464 7.542 1.00 0.00 H new ATOM 0 HG3 GLN A 29 28.312 0.104 9.257 1.00 0.00 H new ATOM 0 HE21 GLN A 29 26.090 0.257 9.517 1.00 0.00 H new ATOM 0 HE22 GLN A 29 25.226 1.795 9.410 1.00 0.00 H new ATOM 477 N TRP A 30 31.330 0.413 11.039 1.00 0.00 N ATOM 478 CA TRP A 30 31.672 -0.786 11.793 1.00 0.00 C ATOM 479 C TRP A 30 31.644 -0.514 13.291 1.00 0.00 C ATOM 480 O TRP A 30 31.148 -1.331 14.065 1.00 0.00 O ATOM 481 CB TRP A 30 33.046 -1.303 11.366 1.00 0.00 C ATOM 482 CG TRP A 30 33.122 -1.603 9.898 1.00 0.00 C ATOM 483 CD1 TRP A 30 32.750 -2.759 9.275 1.00 0.00 C ATOM 484 CD2 TRP A 30 33.589 -0.724 8.869 1.00 0.00 C ATOM 485 NE1 TRP A 30 32.960 -2.651 7.921 1.00 0.00 N ATOM 486 CE2 TRP A 30 33.474 -1.413 7.646 1.00 0.00 C ATOM 487 CE3 TRP A 30 34.091 0.578 8.862 1.00 0.00 C ATOM 488 CZ2 TRP A 30 33.843 -0.842 6.432 1.00 0.00 C ATOM 489 CZ3 TRP A 30 34.457 1.143 7.658 1.00 0.00 C ATOM 490 CH2 TRP A 30 34.331 0.434 6.457 1.00 0.00 C ATOM 0 H TRP A 30 32.107 0.810 10.510 1.00 0.00 H new ATOM 0 HA TRP A 30 30.927 -1.552 11.577 1.00 0.00 H new ATOM 0 HB2 TRP A 30 33.804 -0.562 11.621 1.00 0.00 H new ATOM 0 HB3 TRP A 30 33.281 -2.206 11.930 1.00 0.00 H new ATOM 0 HD1 TRP A 30 32.350 -3.630 9.773 1.00 0.00 H new ATOM 0 HE1 TRP A 30 32.764 -3.377 7.232 1.00 0.00 H new ATOM 0 HE3 TRP A 30 34.191 1.133 9.783 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 33.747 -1.387 5.505 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 34.848 2.150 7.641 1.00 0.00 H new ATOM 0 HH2 TRP A 30 34.626 0.906 5.531 1.00 0.00 H new ATOM 501 N ALA A 31 32.154 0.648 13.690 1.00 0.00 N ATOM 502 CA ALA A 31 32.125 1.052 15.092 1.00 0.00 C ATOM 503 C ALA A 31 30.690 1.123 15.602 1.00 0.00 C ATOM 504 O ALA A 31 30.423 0.876 16.780 1.00 0.00 O ATOM 505 CB ALA A 31 32.811 2.395 15.270 1.00 0.00 C ATOM 0 H ALA A 31 32.591 1.324 13.064 1.00 0.00 H new ATOM 0 HA ALA A 31 32.662 0.304 15.674 1.00 0.00 H new ATOM 0 HB1 ALA A 31 32.781 2.682 16.321 1.00 0.00 H new ATOM 0 HB2 ALA A 31 33.848 2.320 14.944 1.00 0.00 H new ATOM 0 HB3 ALA A 31 32.297 3.148 14.673 1.00 0.00 H new ATOM 511 N THR A 32 29.774 1.448 14.697 1.00 0.00 N ATOM 512 CA THR A 32 28.359 1.526 15.023 1.00 0.00 C ATOM 513 C THR A 32 27.751 0.125 15.123 1.00 0.00 C ATOM 514 O THR A 32 27.011 -0.178 16.055 1.00 0.00 O ATOM 515 CB THR A 32 27.598 2.351 13.963 1.00 0.00 C ATOM 516 OG1 THR A 32 28.245 3.619 13.774 1.00 0.00 O ATOM 517 CG2 THR A 32 26.153 2.576 14.382 1.00 0.00 C ATOM 0 H THR A 32 29.991 1.663 13.724 1.00 0.00 H new ATOM 0 HA THR A 32 28.264 2.022 15.989 1.00 0.00 H new ATOM 0 HB THR A 32 27.605 1.792 13.027 1.00 0.00 H new ATOM 0 HG1 THR A 32 29.066 3.493 13.253 1.00 0.00 H new ATOM 0 HG21 THR A 32 25.639 3.160 13.618 1.00 0.00 H new ATOM 0 HG22 THR A 32 25.654 1.614 14.500 1.00 0.00 H new ATOM 0 HG23 THR A 32 26.128 3.116 15.329 1.00 0.00 H new ATOM 525 N ILE A 33 28.091 -0.737 14.170 1.00 0.00 N ATOM 526 CA ILE A 33 27.568 -2.100 14.153 1.00 0.00 C ATOM 527 C ILE A 33 27.990 -2.865 15.409 1.00 0.00 C ATOM 528 O ILE A 33 27.160 -3.474 16.083 1.00 0.00 O ATOM 529 CB ILE A 33 28.037 -2.872 12.896 1.00 0.00 C ATOM 530 CG1 ILE A 33 27.509 -2.191 11.629 1.00 0.00 C ATOM 531 CG2 ILE A 33 27.579 -4.324 12.953 1.00 0.00 C ATOM 532 CD1 ILE A 33 28.001 -2.823 10.343 1.00 0.00 C ATOM 0 H ILE A 33 28.724 -0.518 13.401 1.00 0.00 H new ATOM 0 HA ILE A 33 26.481 -2.024 14.129 1.00 0.00 H new ATOM 0 HB ILE A 33 29.127 -2.861 12.870 1.00 0.00 H new ATOM 0 HG12 ILE A 33 26.419 -2.217 11.641 1.00 0.00 H new ATOM 0 HG13 ILE A 33 27.803 -1.142 11.643 1.00 0.00 H new ATOM 0 HG21 ILE A 33 27.919 -4.848 12.060 1.00 0.00 H new ATOM 0 HG22 ILE A 33 27.999 -4.803 13.837 1.00 0.00 H new ATOM 0 HG23 ILE A 33 26.491 -4.361 13.003 1.00 0.00 H new ATOM 0 HD11 ILE A 33 27.584 -2.286 9.491 1.00 0.00 H new ATOM 0 HD12 ILE A 33 29.089 -2.773 10.306 1.00 0.00 H new ATOM 0 HD13 ILE A 33 27.684 -3.865 10.305 1.00 0.00 H new ATOM 544 N CYS A 34 29.276 -2.793 15.736 1.00 0.00 N ATOM 545 CA CYS A 34 29.830 -3.552 16.850 1.00 0.00 C ATOM 546 C CYS A 34 29.340 -3.043 18.209 1.00 0.00 C ATOM 547 O CYS A 34 29.524 -3.712 19.225 1.00 0.00 O ATOM 548 CB CYS A 34 31.358 -3.511 16.803 1.00 0.00 C ATOM 549 SG CYS A 34 32.062 -4.216 15.295 1.00 0.00 S ATOM 0 H CYS A 34 29.956 -2.214 15.243 1.00 0.00 H new ATOM 0 HA CYS A 34 29.481 -4.579 16.742 1.00 0.00 H new ATOM 0 HB2 CYS A 34 31.687 -2.476 16.897 1.00 0.00 H new ATOM 0 HB3 CYS A 34 31.753 -4.051 17.664 1.00 0.00 H new ATOM 0 HG CYS A 34 31.950 -3.360 14.323 1.00 0.00 H new ATOM 555 N SER A 35 28.733 -1.864 18.240 1.00 0.00 N ATOM 556 CA SER A 35 28.224 -1.321 19.493 1.00 0.00 C ATOM 557 C SER A 35 26.721 -1.568 19.640 1.00 0.00 C ATOM 558 O SER A 35 26.237 -1.890 20.727 1.00 0.00 O ATOM 559 CB SER A 35 28.542 0.175 19.589 1.00 0.00 C ATOM 560 OG SER A 35 28.222 0.847 18.384 1.00 0.00 O ATOM 0 H SER A 35 28.582 -1.272 17.424 1.00 0.00 H new ATOM 0 HA SER A 35 28.722 -1.838 20.313 1.00 0.00 H new ATOM 0 HB2 SER A 35 27.982 0.616 20.414 1.00 0.00 H new ATOM 0 HB3 SER A 35 29.600 0.311 19.814 1.00 0.00 H new ATOM 0 HG SER A 35 28.964 0.754 17.750 1.00 0.00 H new ATOM 566 N ILE A 36 25.995 -1.443 18.538 1.00 0.00 N ATOM 567 CA ILE A 36 24.539 -1.561 18.557 1.00 0.00 C ATOM 568 C ILE A 36 24.086 -3.021 18.589 1.00 0.00 C ATOM 569 O ILE A 36 23.124 -3.362 19.278 1.00 0.00 O ATOM 570 CB ILE A 36 23.913 -0.847 17.338 1.00 0.00 C ATOM 571 CG1 ILE A 36 24.303 0.634 17.341 1.00 0.00 C ATOM 572 CG2 ILE A 36 22.397 -1.000 17.332 1.00 0.00 C ATOM 573 CD1 ILE A 36 23.880 1.378 18.589 1.00 0.00 C ATOM 0 H ILE A 36 26.390 -1.259 17.616 1.00 0.00 H new ATOM 0 HA ILE A 36 24.193 -1.079 19.471 1.00 0.00 H new ATOM 0 HB ILE A 36 24.299 -1.313 16.431 1.00 0.00 H new ATOM 0 HG12 ILE A 36 25.384 0.715 17.231 1.00 0.00 H new ATOM 0 HG13 ILE A 36 23.857 1.119 16.472 1.00 0.00 H new ATOM 0 HG21 ILE A 36 21.983 -0.488 16.463 1.00 0.00 H new ATOM 0 HG22 ILE A 36 22.138 -2.058 17.287 1.00 0.00 H new ATOM 0 HG23 ILE A 36 21.984 -0.564 18.241 1.00 0.00 H new ATOM 0 HD11 ILE A 36 24.192 2.420 18.515 1.00 0.00 H new ATOM 0 HD12 ILE A 36 22.796 1.330 18.691 1.00 0.00 H new ATOM 0 HD13 ILE A 36 24.347 0.920 19.461 1.00 0.00 H new ATOM 585 N ALA A 37 24.795 -3.880 17.860 1.00 0.00 N ATOM 586 CA ALA A 37 24.425 -5.293 17.754 1.00 0.00 C ATOM 587 C ALA A 37 24.290 -5.965 19.132 1.00 0.00 C ATOM 588 O ALA A 37 23.238 -6.534 19.432 1.00 0.00 O ATOM 589 CB ALA A 37 25.419 -6.046 16.879 1.00 0.00 C ATOM 0 H ALA A 37 25.630 -3.624 17.333 1.00 0.00 H new ATOM 0 HA ALA A 37 23.443 -5.334 17.282 1.00 0.00 H new ATOM 0 HB1 ALA A 37 25.125 -7.094 16.814 1.00 0.00 H new ATOM 0 HB2 ALA A 37 25.429 -5.609 15.881 1.00 0.00 H new ATOM 0 HB3 ALA A 37 26.415 -5.975 17.316 1.00 0.00 H new ATOM 595 N PRO A 38 25.330 -5.907 20.001 1.00 0.00 N ATOM 596 CA PRO A 38 25.275 -6.535 21.326 1.00 0.00 C ATOM 597 C PRO A 38 24.423 -5.735 22.311 1.00 0.00 C ATOM 598 O PRO A 38 24.125 -6.204 23.410 1.00 0.00 O ATOM 599 CB PRO A 38 26.738 -6.559 21.771 1.00 0.00 C ATOM 600 CG PRO A 38 27.363 -5.399 21.081 1.00 0.00 C ATOM 601 CD PRO A 38 26.632 -5.244 19.770 1.00 0.00 C ATOM 0 HA PRO A 38 24.814 -7.522 21.292 1.00 0.00 H new ATOM 0 HB2 PRO A 38 26.824 -6.469 22.854 1.00 0.00 H new ATOM 0 HB3 PRO A 38 27.222 -7.494 21.490 1.00 0.00 H new ATOM 0 HG2 PRO A 38 27.277 -4.495 21.684 1.00 0.00 H new ATOM 0 HG3 PRO A 38 28.426 -5.571 20.916 1.00 0.00 H new ATOM 0 HD2 PRO A 38 26.503 -4.194 19.507 1.00 0.00 H new ATOM 0 HD3 PRO A 38 27.178 -5.713 18.951 1.00 0.00 H new ATOM 609 N LYS A 39 24.038 -4.526 21.916 1.00 0.00 N ATOM 610 CA LYS A 39 23.184 -3.682 22.742 1.00 0.00 C ATOM 611 C LYS A 39 21.727 -4.101 22.581 1.00 0.00 C ATOM 612 O LYS A 39 20.960 -4.143 23.545 1.00 0.00 O ATOM 613 CB LYS A 39 23.360 -2.212 22.349 1.00 0.00 C ATOM 614 CG LYS A 39 22.499 -1.246 23.148 1.00 0.00 C ATOM 615 CD LYS A 39 22.682 0.186 22.666 1.00 0.00 C ATOM 616 CE LYS A 39 21.819 1.161 23.453 1.00 0.00 C ATOM 617 NZ LYS A 39 22.177 1.191 24.894 1.00 0.00 N ATOM 0 H LYS A 39 24.306 -4.108 21.025 1.00 0.00 H new ATOM 0 HA LYS A 39 23.471 -3.801 23.787 1.00 0.00 H new ATOM 0 HB2 LYS A 39 24.407 -1.937 22.474 1.00 0.00 H new ATOM 0 HB3 LYS A 39 23.126 -2.100 21.290 1.00 0.00 H new ATOM 0 HG2 LYS A 39 21.451 -1.531 23.059 1.00 0.00 H new ATOM 0 HG3 LYS A 39 22.759 -1.312 24.205 1.00 0.00 H new ATOM 0 HD2 LYS A 39 23.730 0.470 22.760 1.00 0.00 H new ATOM 0 HD3 LYS A 39 22.429 0.249 21.608 1.00 0.00 H new ATOM 0 HE2 LYS A 39 21.928 2.161 23.033 1.00 0.00 H new ATOM 0 HE3 LYS A 39 20.770 0.883 23.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 21.700 1.993 25.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 21.876 0.304 25.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 23.207 1.298 24.994 1.00 0.00 H new ATOM 631 N ILE A 40 21.353 -4.406 21.347 1.00 0.00 N ATOM 632 CA ILE A 40 20.007 -4.873 21.052 1.00 0.00 C ATOM 633 C ILE A 40 19.893 -6.370 21.316 1.00 0.00 C ATOM 634 O ILE A 40 18.916 -6.836 21.908 1.00 0.00 O ATOM 635 CB ILE A 40 19.611 -4.575 19.588 1.00 0.00 C ATOM 636 CG1 ILE A 40 19.637 -3.066 19.336 1.00 0.00 C ATOM 637 CG2 ILE A 40 18.234 -5.147 19.272 1.00 0.00 C ATOM 638 CD1 ILE A 40 19.274 -2.678 17.921 1.00 0.00 C ATOM 0 H ILE A 40 21.964 -4.338 20.533 1.00 0.00 H new ATOM 0 HA ILE A 40 19.324 -4.335 21.709 1.00 0.00 H new ATOM 0 HB ILE A 40 20.334 -5.055 18.928 1.00 0.00 H new ATOM 0 HG12 ILE A 40 18.946 -2.580 20.025 1.00 0.00 H new ATOM 0 HG13 ILE A 40 20.633 -2.686 19.563 1.00 0.00 H new ATOM 0 HG21 ILE A 40 17.977 -4.925 18.236 1.00 0.00 H new ATOM 0 HG22 ILE A 40 18.246 -6.227 19.419 1.00 0.00 H new ATOM 0 HG23 ILE A 40 17.493 -4.699 19.934 1.00 0.00 H new ATOM 0 HD11 ILE A 40 19.314 -1.594 17.819 1.00 0.00 H new ATOM 0 HD12 ILE A 40 19.979 -3.134 17.226 1.00 0.00 H new ATOM 0 HD13 ILE A 40 18.266 -3.026 17.695 1.00 0.00 H new ATOM 650 N GLY A 41 20.906 -7.112 20.898 1.00 0.00 N ATOM 651 CA GLY A 41 20.896 -8.548 21.082 1.00 0.00 C ATOM 652 C GLY A 41 20.844 -9.289 19.766 1.00 0.00 C ATOM 653 O GLY A 41 20.042 -10.205 19.592 1.00 0.00 O ATOM 0 H GLY A 41 21.737 -6.745 20.434 1.00 0.00 H new ATOM 0 HA2 GLY A 41 21.788 -8.849 21.632 1.00 0.00 H new ATOM 0 HA3 GLY A 41 20.036 -8.829 21.690 1.00 0.00 H new ATOM 657 N CYS A 42 21.691 -8.882 18.834 1.00 0.00 N ATOM 658 CA CYS A 42 21.766 -9.516 17.529 1.00 0.00 C ATOM 659 C CYS A 42 23.225 -9.643 17.113 1.00 0.00 C ATOM 660 O CYS A 42 24.093 -8.971 17.669 1.00 0.00 O ATOM 661 CB CYS A 42 20.983 -8.702 16.494 1.00 0.00 C ATOM 662 SG CYS A 42 19.249 -8.437 16.929 1.00 0.00 S ATOM 0 H CYS A 42 22.342 -8.107 18.960 1.00 0.00 H new ATOM 0 HA CYS A 42 21.322 -10.510 17.586 1.00 0.00 H new ATOM 0 HB2 CYS A 42 21.467 -7.734 16.366 1.00 0.00 H new ATOM 0 HB3 CYS A 42 21.032 -9.213 15.532 1.00 0.00 H new ATOM 0 HG CYS A 42 18.725 -7.570 16.115 1.00 0.00 H new ATOM 668 N THR A 43 23.501 -10.521 16.166 1.00 0.00 N ATOM 669 CA THR A 43 24.855 -10.708 15.678 1.00 0.00 C ATOM 670 C THR A 43 25.245 -9.594 14.707 1.00 0.00 C ATOM 671 O THR A 43 24.423 -9.143 13.904 1.00 0.00 O ATOM 672 CB THR A 43 25.005 -12.079 14.998 1.00 0.00 C ATOM 673 OG1 THR A 43 23.805 -12.397 14.281 1.00 0.00 O ATOM 674 CG2 THR A 43 25.302 -13.167 16.019 1.00 0.00 C ATOM 0 H THR A 43 22.804 -11.117 15.719 1.00 0.00 H new ATOM 0 HA THR A 43 25.526 -10.669 16.536 1.00 0.00 H new ATOM 0 HB THR A 43 25.843 -12.028 14.303 1.00 0.00 H new ATOM 0 HG1 THR A 43 24.036 -12.758 13.400 1.00 0.00 H new ATOM 0 HG21 THR A 43 25.403 -14.126 15.510 1.00 0.00 H new ATOM 0 HG22 THR A 43 26.230 -12.933 16.540 1.00 0.00 H new ATOM 0 HG23 THR A 43 24.486 -13.223 16.739 1.00 0.00 H new ATOM 682 N PRO A 44 26.506 -9.133 14.781 1.00 0.00 N ATOM 683 CA PRO A 44 27.010 -8.027 13.954 1.00 0.00 C ATOM 684 C PRO A 44 26.803 -8.260 12.458 1.00 0.00 C ATOM 685 O PRO A 44 26.492 -7.330 11.716 1.00 0.00 O ATOM 686 CB PRO A 44 28.504 -7.983 14.286 1.00 0.00 C ATOM 687 CG PRO A 44 28.607 -8.587 15.641 1.00 0.00 C ATOM 688 CD PRO A 44 27.543 -9.647 15.694 1.00 0.00 C ATOM 0 HA PRO A 44 26.482 -7.097 14.166 1.00 0.00 H new ATOM 0 HB2 PRO A 44 29.088 -8.544 13.557 1.00 0.00 H new ATOM 0 HB3 PRO A 44 28.882 -6.960 14.278 1.00 0.00 H new ATOM 0 HG2 PRO A 44 29.596 -9.016 15.805 1.00 0.00 H new ATOM 0 HG3 PRO A 44 28.452 -7.837 16.417 1.00 0.00 H new ATOM 0 HD2 PRO A 44 27.923 -10.615 15.367 1.00 0.00 H new ATOM 0 HD3 PRO A 44 27.158 -9.781 16.705 1.00 0.00 H new ATOM 696 N GLU A 45 26.955 -9.504 12.022 1.00 0.00 N ATOM 697 CA GLU A 45 26.819 -9.824 10.609 1.00 0.00 C ATOM 698 C GLU A 45 25.361 -9.737 10.155 1.00 0.00 C ATOM 699 O GLU A 45 25.085 -9.349 9.023 1.00 0.00 O ATOM 700 CB GLU A 45 27.445 -11.194 10.295 1.00 0.00 C ATOM 701 CG GLU A 45 27.054 -12.323 11.241 1.00 0.00 C ATOM 702 CD GLU A 45 25.668 -12.864 10.975 1.00 0.00 C ATOM 703 OE1 GLU A 45 25.411 -13.323 9.845 1.00 0.00 O ATOM 704 OE2 GLU A 45 24.830 -12.835 11.899 1.00 0.00 O ATOM 0 H GLU A 45 27.171 -10.301 12.621 1.00 0.00 H new ATOM 0 HA GLU A 45 27.370 -9.077 10.037 1.00 0.00 H new ATOM 0 HB2 GLU A 45 27.165 -11.479 9.281 1.00 0.00 H new ATOM 0 HB3 GLU A 45 28.530 -11.091 10.309 1.00 0.00 H new ATOM 0 HG2 GLU A 45 27.778 -13.133 11.150 1.00 0.00 H new ATOM 0 HG3 GLU A 45 27.106 -11.963 12.269 1.00 0.00 H new ATOM 711 N THR A 46 24.427 -10.060 11.046 1.00 0.00 N ATOM 712 CA THR A 46 23.012 -9.923 10.735 1.00 0.00 C ATOM 713 C THR A 46 22.631 -8.447 10.687 1.00 0.00 C ATOM 714 O THR A 46 21.878 -8.016 9.813 1.00 0.00 O ATOM 715 CB THR A 46 22.124 -10.658 11.763 1.00 0.00 C ATOM 716 OG1 THR A 46 22.413 -12.061 11.747 1.00 0.00 O ATOM 717 CG2 THR A 46 20.647 -10.454 11.466 1.00 0.00 C ATOM 0 H THR A 46 24.625 -10.415 11.981 1.00 0.00 H new ATOM 0 HA THR A 46 22.842 -10.380 9.760 1.00 0.00 H new ATOM 0 HB THR A 46 22.344 -10.242 12.746 1.00 0.00 H new ATOM 0 HG1 THR A 46 23.330 -12.203 11.430 1.00 0.00 H new ATOM 0 HG21 THR A 46 20.050 -10.984 12.208 1.00 0.00 H new ATOM 0 HG22 THR A 46 20.412 -9.390 11.504 1.00 0.00 H new ATOM 0 HG23 THR A 46 20.419 -10.841 10.473 1.00 0.00 H new ATOM 725 N LEU A 47 23.183 -7.673 11.616 1.00 0.00 N ATOM 726 CA LEU A 47 22.943 -6.236 11.652 1.00 0.00 C ATOM 727 C LEU A 47 23.481 -5.580 10.383 1.00 0.00 C ATOM 728 O LEU A 47 22.850 -4.686 9.817 1.00 0.00 O ATOM 729 CB LEU A 47 23.599 -5.613 12.887 1.00 0.00 C ATOM 730 CG LEU A 47 23.286 -4.131 13.114 1.00 0.00 C ATOM 731 CD1 LEU A 47 21.794 -3.931 13.332 1.00 0.00 C ATOM 732 CD2 LEU A 47 24.072 -3.587 14.298 1.00 0.00 C ATOM 0 H LEU A 47 23.799 -8.017 12.353 1.00 0.00 H new ATOM 0 HA LEU A 47 21.868 -6.066 11.708 1.00 0.00 H new ATOM 0 HB2 LEU A 47 23.284 -6.173 13.767 1.00 0.00 H new ATOM 0 HB3 LEU A 47 24.679 -5.731 12.803 1.00 0.00 H new ATOM 0 HG LEU A 47 23.586 -3.579 12.223 1.00 0.00 H new ATOM 0 HD11 LEU A 47 21.588 -2.873 13.492 1.00 0.00 H new ATOM 0 HD12 LEU A 47 21.248 -4.278 12.455 1.00 0.00 H new ATOM 0 HD13 LEU A 47 21.475 -4.499 14.206 1.00 0.00 H new ATOM 0 HD21 LEU A 47 23.833 -2.533 14.440 1.00 0.00 H new ATOM 0 HD22 LEU A 47 23.807 -4.143 15.197 1.00 0.00 H new ATOM 0 HD23 LEU A 47 25.140 -3.695 14.106 1.00 0.00 H new ATOM 744 N ARG A 48 24.650 -6.040 9.938 1.00 0.00 N ATOM 745 CA ARG A 48 25.254 -5.558 8.701 1.00 0.00 C ATOM 746 C ARG A 48 24.298 -5.741 7.526 1.00 0.00 C ATOM 747 O ARG A 48 24.130 -4.836 6.705 1.00 0.00 O ATOM 748 CB ARG A 48 26.565 -6.302 8.424 1.00 0.00 C ATOM 749 CG ARG A 48 27.175 -5.973 7.070 1.00 0.00 C ATOM 750 CD ARG A 48 28.397 -6.831 6.783 1.00 0.00 C ATOM 751 NE ARG A 48 28.908 -6.624 5.428 1.00 0.00 N ATOM 752 CZ ARG A 48 29.832 -7.391 4.853 1.00 0.00 C ATOM 753 NH1 ARG A 48 30.353 -8.419 5.509 1.00 0.00 N ATOM 754 NH2 ARG A 48 30.231 -7.131 3.615 1.00 0.00 N ATOM 0 H ARG A 48 25.199 -6.751 10.421 1.00 0.00 H new ATOM 0 HA ARG A 48 25.464 -4.495 8.818 1.00 0.00 H new ATOM 0 HB2 ARG A 48 27.284 -6.059 9.206 1.00 0.00 H new ATOM 0 HB3 ARG A 48 26.383 -7.375 8.481 1.00 0.00 H new ATOM 0 HG2 ARG A 48 26.431 -6.126 6.288 1.00 0.00 H new ATOM 0 HG3 ARG A 48 27.455 -4.920 7.043 1.00 0.00 H new ATOM 0 HD2 ARG A 48 29.180 -6.599 7.505 1.00 0.00 H new ATOM 0 HD3 ARG A 48 28.141 -7.882 6.917 1.00 0.00 H new ATOM 0 HE ARG A 48 28.533 -5.843 4.890 1.00 0.00 H new ATOM 0 HH11 ARG A 48 30.046 -8.626 6.460 1.00 0.00 H new ATOM 0 HH12 ARG A 48 31.061 -9.003 5.063 1.00 0.00 H new ATOM 0 HH21 ARG A 48 29.830 -6.344 3.105 1.00 0.00 H new ATOM 0 HH22 ARG A 48 30.939 -7.718 3.173 1.00 0.00 H new ATOM 768 N VAL A 49 23.670 -6.911 7.459 1.00 0.00 N ATOM 769 CA VAL A 49 22.732 -7.219 6.386 1.00 0.00 C ATOM 770 C VAL A 49 21.576 -6.221 6.368 1.00 0.00 C ATOM 771 O VAL A 49 21.213 -5.704 5.311 1.00 0.00 O ATOM 772 CB VAL A 49 22.169 -8.653 6.515 1.00 0.00 C ATOM 773 CG1 VAL A 49 21.175 -8.953 5.402 1.00 0.00 C ATOM 774 CG2 VAL A 49 23.297 -9.675 6.506 1.00 0.00 C ATOM 0 H VAL A 49 23.795 -7.663 8.137 1.00 0.00 H new ATOM 0 HA VAL A 49 23.286 -7.146 5.450 1.00 0.00 H new ATOM 0 HB VAL A 49 21.644 -8.722 7.468 1.00 0.00 H new ATOM 0 HG11 VAL A 49 20.795 -9.968 5.517 1.00 0.00 H new ATOM 0 HG12 VAL A 49 20.346 -8.247 5.454 1.00 0.00 H new ATOM 0 HG13 VAL A 49 21.671 -8.859 4.436 1.00 0.00 H new ATOM 0 HG21 VAL A 49 22.880 -10.678 6.598 1.00 0.00 H new ATOM 0 HG22 VAL A 49 23.851 -9.597 5.571 1.00 0.00 H new ATOM 0 HG23 VAL A 49 23.968 -9.483 7.343 1.00 0.00 H new ATOM 784 N TRP A 50 21.021 -5.935 7.541 1.00 0.00 N ATOM 785 CA TRP A 50 19.905 -5.003 7.653 1.00 0.00 C ATOM 786 C TRP A 50 20.307 -3.599 7.198 1.00 0.00 C ATOM 787 O TRP A 50 19.527 -2.904 6.545 1.00 0.00 O ATOM 788 CB TRP A 50 19.381 -4.956 9.090 1.00 0.00 C ATOM 789 CG TRP A 50 18.736 -6.233 9.546 1.00 0.00 C ATOM 790 CD1 TRP A 50 18.091 -7.153 8.769 1.00 0.00 C ATOM 791 CD2 TRP A 50 18.658 -6.722 10.891 1.00 0.00 C ATOM 792 NE1 TRP A 50 17.620 -8.184 9.546 1.00 0.00 N ATOM 793 CE2 TRP A 50 17.956 -7.942 10.853 1.00 0.00 C ATOM 794 CE3 TRP A 50 19.115 -6.249 12.124 1.00 0.00 C ATOM 795 CZ2 TRP A 50 17.703 -8.693 11.999 1.00 0.00 C ATOM 796 CZ3 TRP A 50 18.862 -6.995 13.259 1.00 0.00 C ATOM 797 CH2 TRP A 50 18.162 -8.204 13.191 1.00 0.00 C ATOM 0 H TRP A 50 21.326 -6.336 8.428 1.00 0.00 H new ATOM 0 HA TRP A 50 19.111 -5.362 6.999 1.00 0.00 H new ATOM 0 HB2 TRP A 50 20.208 -4.719 9.760 1.00 0.00 H new ATOM 0 HB3 TRP A 50 18.658 -4.145 9.176 1.00 0.00 H new ATOM 0 HD1 TRP A 50 17.969 -7.081 7.698 1.00 0.00 H new ATOM 0 HE1 TRP A 50 17.105 -8.996 9.206 1.00 0.00 H new ATOM 0 HE3 TRP A 50 19.656 -5.317 12.189 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 17.164 -9.627 11.948 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 19.211 -6.638 14.217 1.00 0.00 H new ATOM 0 HH2 TRP A 50 17.980 -8.762 14.097 1.00 0.00 H new ATOM 808 N VAL A 51 21.525 -3.191 7.539 1.00 0.00 N ATOM 809 CA VAL A 51 22.033 -1.882 7.140 1.00 0.00 C ATOM 810 C VAL A 51 22.172 -1.795 5.622 1.00 0.00 C ATOM 811 O VAL A 51 21.716 -0.831 5.003 1.00 0.00 O ATOM 812 CB VAL A 51 23.393 -1.573 7.801 1.00 0.00 C ATOM 813 CG1 VAL A 51 23.939 -0.240 7.311 1.00 0.00 C ATOM 814 CG2 VAL A 51 23.262 -1.569 9.317 1.00 0.00 C ATOM 0 H VAL A 51 22.179 -3.747 8.090 1.00 0.00 H new ATOM 0 HA VAL A 51 21.309 -1.141 7.479 1.00 0.00 H new ATOM 0 HB VAL A 51 24.096 -2.356 7.517 1.00 0.00 H new ATOM 0 HG11 VAL A 51 24.898 -0.042 7.789 1.00 0.00 H new ATOM 0 HG12 VAL A 51 24.074 -0.277 6.230 1.00 0.00 H new ATOM 0 HG13 VAL A 51 23.237 0.555 7.562 1.00 0.00 H new ATOM 0 HG21 VAL A 51 24.231 -1.349 9.765 1.00 0.00 H new ATOM 0 HG22 VAL A 51 22.542 -0.808 9.618 1.00 0.00 H new ATOM 0 HG23 VAL A 51 22.919 -2.547 9.655 1.00 0.00 H new ATOM 824 N ARG A 52 22.787 -2.819 5.032 1.00 0.00 N ATOM 825 CA ARG A 52 22.946 -2.896 3.582 1.00 0.00 C ATOM 826 C ARG A 52 21.577 -2.926 2.907 1.00 0.00 C ATOM 827 O ARG A 52 21.365 -2.295 1.869 1.00 0.00 O ATOM 828 CB ARG A 52 23.734 -4.152 3.194 1.00 0.00 C ATOM 829 CG ARG A 52 25.142 -4.222 3.772 1.00 0.00 C ATOM 830 CD ARG A 52 26.189 -3.628 2.836 1.00 0.00 C ATOM 831 NE ARG A 52 26.015 -2.193 2.609 1.00 0.00 N ATOM 832 CZ ARG A 52 26.760 -1.249 3.193 1.00 0.00 C ATOM 833 NH1 ARG A 52 27.708 -1.575 4.065 1.00 0.00 N ATOM 834 NH2 ARG A 52 26.571 0.026 2.892 1.00 0.00 N ATOM 0 H ARG A 52 23.185 -3.610 5.539 1.00 0.00 H new ATOM 0 HA ARG A 52 23.496 -2.016 3.249 1.00 0.00 H new ATOM 0 HB2 ARG A 52 23.177 -5.030 3.522 1.00 0.00 H new ATOM 0 HB3 ARG A 52 23.799 -4.203 2.107 1.00 0.00 H new ATOM 0 HG2 ARG A 52 25.167 -3.691 4.724 1.00 0.00 H new ATOM 0 HG3 ARG A 52 25.394 -5.262 3.981 1.00 0.00 H new ATOM 0 HD2 ARG A 52 27.181 -3.805 3.252 1.00 0.00 H new ATOM 0 HD3 ARG A 52 26.147 -4.148 1.879 1.00 0.00 H new ATOM 0 HE ARG A 52 25.281 -1.895 1.966 1.00 0.00 H new ATOM 0 HH11 ARG A 52 27.874 -2.555 4.295 1.00 0.00 H new ATOM 0 HH12 ARG A 52 28.270 -0.846 4.504 1.00 0.00 H new ATOM 0 HH21 ARG A 52 25.856 0.289 2.214 1.00 0.00 H new ATOM 0 HH22 ARG A 52 27.140 0.745 3.338 1.00 0.00 H new ATOM 848 N GLN A 53 20.649 -3.657 3.518 1.00 0.00 N ATOM 849 CA GLN A 53 19.298 -3.780 2.991 1.00 0.00 C ATOM 850 C GLN A 53 18.589 -2.429 2.979 1.00 0.00 C ATOM 851 O GLN A 53 18.058 -2.019 1.953 1.00 0.00 O ATOM 852 CB GLN A 53 18.483 -4.789 3.806 1.00 0.00 C ATOM 853 CG GLN A 53 17.049 -4.924 3.326 1.00 0.00 C ATOM 854 CD GLN A 53 16.956 -5.447 1.908 1.00 0.00 C ATOM 855 OE1 GLN A 53 17.770 -6.267 1.480 1.00 0.00 O ATOM 856 NE2 GLN A 53 15.994 -4.946 1.154 1.00 0.00 N ATOM 0 H GLN A 53 20.811 -4.174 4.382 1.00 0.00 H new ATOM 0 HA GLN A 53 19.377 -4.140 1.965 1.00 0.00 H new ATOM 0 HB2 GLN A 53 18.969 -5.763 3.757 1.00 0.00 H new ATOM 0 HB3 GLN A 53 18.482 -4.485 4.853 1.00 0.00 H new ATOM 0 HG2 GLN A 53 16.508 -5.595 3.993 1.00 0.00 H new ATOM 0 HG3 GLN A 53 16.557 -3.953 3.384 1.00 0.00 H new ATOM 0 HE21 GLN A 53 15.339 -4.269 1.546 1.00 0.00 H new ATOM 0 HE22 GLN A 53 15.906 -5.236 0.180 1.00 0.00 H new ATOM 865 N HIS A 54 18.594 -1.737 4.116 1.00 0.00 N ATOM 866 CA HIS A 54 17.914 -0.447 4.232 1.00 0.00 C ATOM 867 C HIS A 54 18.506 0.572 3.267 1.00 0.00 C ATOM 868 O HIS A 54 17.790 1.413 2.721 1.00 0.00 O ATOM 869 CB HIS A 54 17.994 0.085 5.665 1.00 0.00 C ATOM 870 CG HIS A 54 17.329 1.417 5.846 1.00 0.00 C ATOM 871 ND1 HIS A 54 15.962 1.577 5.828 1.00 0.00 N ATOM 872 CD2 HIS A 54 17.851 2.654 6.035 1.00 0.00 C ATOM 873 CE1 HIS A 54 15.667 2.853 5.996 1.00 0.00 C ATOM 874 NE2 HIS A 54 16.795 3.526 6.126 1.00 0.00 N ATOM 0 H HIS A 54 19.060 -2.046 4.969 1.00 0.00 H new ATOM 0 HA HIS A 54 16.867 -0.603 3.974 1.00 0.00 H new ATOM 0 HB2 HIS A 54 17.533 -0.637 6.339 1.00 0.00 H new ATOM 0 HB3 HIS A 54 19.041 0.168 5.955 1.00 0.00 H new ATOM 0 HD2 HIS A 54 18.899 2.906 6.101 1.00 0.00 H new ATOM 0 HE1 HIS A 54 14.673 3.274 6.023 1.00 0.00 H new ATOM 0 HE2 HIS A 54 16.870 4.533 6.271 1.00 0.00 H new ATOM 883 N GLU A 55 19.814 0.488 3.074 1.00 0.00 N ATOM 884 CA GLU A 55 20.521 1.374 2.158 1.00 0.00 C ATOM 885 C GLU A 55 20.062 1.123 0.725 1.00 0.00 C ATOM 886 O GLU A 55 20.044 2.029 -0.112 1.00 0.00 O ATOM 887 CB GLU A 55 22.026 1.143 2.292 1.00 0.00 C ATOM 888 CG GLU A 55 22.880 2.099 1.486 1.00 0.00 C ATOM 889 CD GLU A 55 24.354 1.850 1.700 1.00 0.00 C ATOM 890 OE1 GLU A 55 24.932 1.015 0.976 1.00 0.00 O ATOM 891 OE2 GLU A 55 24.940 2.471 2.612 1.00 0.00 O ATOM 0 H GLU A 55 20.413 -0.191 3.544 1.00 0.00 H new ATOM 0 HA GLU A 55 20.298 2.411 2.409 1.00 0.00 H new ATOM 0 HB2 GLU A 55 22.302 1.227 3.343 1.00 0.00 H new ATOM 0 HB3 GLU A 55 22.254 0.123 1.983 1.00 0.00 H new ATOM 0 HG2 GLU A 55 22.643 1.994 0.427 1.00 0.00 H new ATOM 0 HG3 GLU A 55 22.640 3.125 1.766 1.00 0.00 H new