USER MOD reduce.3.24.130724 H: found=0, std=0, add=405, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 407 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 16 ASN : amide:sc= -0.442 K(o=-0.44,f=-3.7!) USER MOD Set 1.2: A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -136:sc= 0 (180deg=-1.24) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 GLN :FLIP amide:sc= -0.556 F(o=-1.8,f=-0.56) USER MOD Single : A 20 THR OG1 : rot -21:sc= 0.409 USER MOD Single : A 21 ASN : amide:sc= -3.05! C(o=-3!,f=-7.9!) USER MOD Single : A 26 SER OG : rot 180:sc= -0.0478 USER MOD Single : A 29 LYS NZ :NH3+ -140:sc= 0.126 (180deg=-0.185) USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.125 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -0.896 X(o=-0.9,f=-1.1) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 120:sc= 0.774 USER MOD Single : A 58 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 116 N LEU A 9 -11.405 -4.556 -0.367 1.00 0.00 N ATOM 117 CA LEU A 9 -11.045 -3.223 0.098 1.00 0.00 C ATOM 118 C LEU A 9 -10.324 -2.443 -0.997 1.00 0.00 C ATOM 119 O LEU A 9 -9.287 -2.875 -1.502 1.00 0.00 O ATOM 120 CB LEU A 9 -10.157 -3.314 1.344 1.00 0.00 C ATOM 121 CG LEU A 9 -9.762 -1.975 1.964 1.00 0.00 C ATOM 122 CD1 LEU A 9 -10.986 -1.257 2.512 1.00 0.00 C ATOM 123 CD2 LEU A 9 -8.725 -2.177 3.058 1.00 0.00 C ATOM 0 HA LEU A 9 -11.963 -2.695 0.354 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -10.677 -3.905 2.098 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -9.249 -3.857 1.084 1.00 0.00 H new ATOM 0 HG LEU A 9 -9.321 -1.353 1.185 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -10.684 -0.305 2.949 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -11.694 -1.076 1.703 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -11.458 -1.874 3.276 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.456 -1.212 3.487 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -9.138 -2.818 3.837 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.837 -2.646 2.635 1.00 0.00 H new ATOM 135 N VAL A 10 -10.884 -1.293 -1.363 1.00 0.00 N ATOM 136 CA VAL A 10 -10.294 -0.450 -2.396 1.00 0.00 C ATOM 137 C VAL A 10 -9.596 0.750 -1.771 1.00 0.00 C ATOM 138 O VAL A 10 -10.202 1.509 -1.015 1.00 0.00 O ATOM 139 CB VAL A 10 -11.355 0.048 -3.397 1.00 0.00 C ATOM 140 CG1 VAL A 10 -10.695 0.774 -4.559 1.00 0.00 C ATOM 141 CG2 VAL A 10 -12.204 -1.112 -3.896 1.00 0.00 C ATOM 0 H VAL A 10 -11.745 -0.925 -0.959 1.00 0.00 H new ATOM 0 HA VAL A 10 -9.568 -1.060 -2.933 1.00 0.00 H new ATOM 0 HB VAL A 10 -12.009 0.753 -2.884 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -11.460 1.118 -5.255 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -10.136 1.630 -4.182 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -10.016 0.095 -5.074 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -12.948 -0.742 -4.602 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -11.566 -1.843 -4.392 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -12.708 -1.583 -3.052 1.00 0.00 H new ATOM 151 N VAL A 11 -8.317 0.920 -2.091 1.00 0.00 N ATOM 152 CA VAL A 11 -7.537 2.021 -1.544 1.00 0.00 C ATOM 153 C VAL A 11 -6.980 2.914 -2.650 1.00 0.00 C ATOM 154 O VAL A 11 -6.879 2.499 -3.805 1.00 0.00 O ATOM 155 CB VAL A 11 -6.376 1.492 -0.675 1.00 0.00 C ATOM 156 CG1 VAL A 11 -5.221 1.008 -1.541 1.00 0.00 C ATOM 157 CG2 VAL A 11 -5.914 2.557 0.304 1.00 0.00 C ATOM 0 H VAL A 11 -7.801 0.310 -2.725 1.00 0.00 H new ATOM 0 HA VAL A 11 -8.208 2.615 -0.924 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.741 0.639 -0.103 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.417 0.641 -0.903 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -5.565 0.203 -2.190 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -4.853 1.833 -2.150 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -5.095 2.166 0.908 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -5.572 3.434 -0.246 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -6.743 2.837 0.954 1.00 0.00 H new ATOM 167 N ARG A 12 -6.621 4.142 -2.286 1.00 0.00 N ATOM 168 CA ARG A 12 -6.071 5.096 -3.244 1.00 0.00 C ATOM 169 C ARG A 12 -4.826 5.774 -2.679 1.00 0.00 C ATOM 170 O ARG A 12 -4.843 6.293 -1.562 1.00 0.00 O ATOM 171 CB ARG A 12 -7.122 6.145 -3.607 1.00 0.00 C ATOM 172 CG ARG A 12 -6.720 7.041 -4.766 1.00 0.00 C ATOM 173 CD ARG A 12 -7.831 8.016 -5.121 1.00 0.00 C ATOM 174 NE ARG A 12 -7.481 8.853 -6.263 1.00 0.00 N ATOM 175 CZ ARG A 12 -8.293 9.770 -6.780 1.00 0.00 C ATOM 176 NH1 ARG A 12 -9.500 9.959 -6.264 1.00 0.00 N ATOM 177 NH2 ARG A 12 -7.899 10.499 -7.815 1.00 0.00 N ATOM 0 H ARG A 12 -6.701 4.500 -1.334 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.787 4.552 -4.145 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -8.055 5.640 -3.857 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.320 6.765 -2.733 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.818 7.594 -4.505 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.479 6.429 -5.635 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -8.742 7.461 -5.344 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -8.046 8.649 -4.260 1.00 0.00 H new ATOM 0 HE ARG A 12 -6.562 8.728 -6.689 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -9.808 9.400 -5.468 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -10.121 10.663 -6.663 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.972 10.357 -8.216 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -8.523 11.202 -8.211 1.00 0.00 H new ATOM 191 N ALA A 13 -3.750 5.766 -3.458 1.00 0.00 N ATOM 192 CA ALA A 13 -2.490 6.372 -3.038 1.00 0.00 C ATOM 193 C ALA A 13 -2.652 7.861 -2.746 1.00 0.00 C ATOM 194 O ALA A 13 -3.259 8.595 -3.527 1.00 0.00 O ATOM 195 CB ALA A 13 -1.428 6.160 -4.104 1.00 0.00 C ATOM 0 H ALA A 13 -3.724 5.345 -4.387 1.00 0.00 H new ATOM 0 HA ALA A 13 -2.177 5.885 -2.115 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.492 6.616 -3.781 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.277 5.092 -4.259 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.752 6.620 -5.037 1.00 0.00 H new ATOM 201 N LYS A 14 -2.103 8.302 -1.616 1.00 0.00 N ATOM 202 CA LYS A 14 -2.179 9.706 -1.224 1.00 0.00 C ATOM 203 C LYS A 14 -0.931 10.460 -1.672 1.00 0.00 C ATOM 204 O LYS A 14 -1.010 11.393 -2.472 1.00 0.00 O ATOM 205 CB LYS A 14 -2.342 9.833 0.292 1.00 0.00 C ATOM 206 CG LYS A 14 -3.588 9.151 0.833 1.00 0.00 C ATOM 207 CD LYS A 14 -3.800 9.465 2.307 1.00 0.00 C ATOM 208 CE LYS A 14 -2.687 8.892 3.171 1.00 0.00 C ATOM 209 NZ LYS A 14 -2.870 9.227 4.611 1.00 0.00 N ATOM 0 H LYS A 14 -1.601 7.707 -0.957 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.049 10.144 -1.712 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.465 9.407 0.780 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.373 10.890 0.558 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.458 9.475 0.262 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.502 8.073 0.698 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.849 10.545 2.445 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.758 9.059 2.631 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.656 7.809 3.052 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.727 9.278 2.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.960 9.525 5.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.560 10.000 4.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.218 8.390 5.121 1.00 0.00 H new ATOM 223 N PHE A 15 0.222 10.048 -1.148 1.00 0.00 N ATOM 224 CA PHE A 15 1.490 10.681 -1.492 1.00 0.00 C ATOM 225 C PHE A 15 2.238 9.860 -2.537 1.00 0.00 C ATOM 226 O PHE A 15 1.986 8.666 -2.697 1.00 0.00 O ATOM 227 CB PHE A 15 2.362 10.842 -0.243 1.00 0.00 C ATOM 228 CG PHE A 15 1.625 11.404 0.939 1.00 0.00 C ATOM 229 CD1 PHE A 15 1.113 12.690 0.908 1.00 0.00 C ATOM 230 CD2 PHE A 15 1.443 10.641 2.083 1.00 0.00 C ATOM 231 CE1 PHE A 15 0.432 13.208 1.993 1.00 0.00 C ATOM 232 CE2 PHE A 15 0.762 11.153 3.172 1.00 0.00 C ATOM 233 CZ PHE A 15 0.257 12.437 3.127 1.00 0.00 C ATOM 0 H PHE A 15 0.302 9.278 -0.484 1.00 0.00 H new ATOM 0 HA PHE A 15 1.274 11.665 -1.907 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.777 9.871 0.027 1.00 0.00 H new ATOM 0 HB3 PHE A 15 3.203 11.494 -0.479 1.00 0.00 H new ATOM 0 HD1 PHE A 15 1.248 13.296 0.024 1.00 0.00 H new ATOM 0 HD2 PHE A 15 1.837 9.636 2.124 1.00 0.00 H new ATOM 0 HE1 PHE A 15 0.037 14.213 1.955 1.00 0.00 H new ATOM 0 HE2 PHE A 15 0.625 10.549 4.057 1.00 0.00 H new ATOM 0 HZ PHE A 15 -0.274 12.839 3.977 1.00 0.00 H new ATOM 243 N ASN A 16 3.153 10.508 -3.249 1.00 0.00 N ATOM 244 CA ASN A 16 3.940 9.832 -4.275 1.00 0.00 C ATOM 245 C ASN A 16 5.030 8.973 -3.642 1.00 0.00 C ATOM 246 O ASN A 16 5.532 9.289 -2.563 1.00 0.00 O ATOM 247 CB ASN A 16 4.565 10.853 -5.228 1.00 0.00 C ATOM 248 CG ASN A 16 3.523 11.689 -5.949 1.00 0.00 C ATOM 249 OD1 ASN A 16 2.441 11.947 -5.420 1.00 0.00 O ATOM 250 ND2 ASN A 16 3.845 12.115 -7.164 1.00 0.00 N ATOM 0 H ASN A 16 3.368 11.499 -3.135 1.00 0.00 H new ATOM 0 HA ASN A 16 3.272 9.183 -4.842 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.229 11.511 -4.666 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.179 10.332 -5.962 1.00 0.00 H new ATOM 0 HD21 ASN A 16 3.185 12.680 -7.698 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.753 11.878 -7.564 1.00 0.00 H new ATOM 257 N PHE A 17 5.392 7.888 -4.319 1.00 0.00 N ATOM 258 CA PHE A 17 6.422 6.985 -3.817 1.00 0.00 C ATOM 259 C PHE A 17 7.255 6.421 -4.965 1.00 0.00 C ATOM 260 O PHE A 17 6.764 6.271 -6.084 1.00 0.00 O ATOM 261 CB PHE A 17 5.778 5.841 -3.029 1.00 0.00 C ATOM 262 CG PHE A 17 6.723 5.142 -2.092 1.00 0.00 C ATOM 263 CD1 PHE A 17 7.551 4.127 -2.546 1.00 0.00 C ATOM 264 CD2 PHE A 17 6.778 5.499 -0.755 1.00 0.00 C ATOM 265 CE1 PHE A 17 8.416 3.482 -1.682 1.00 0.00 C ATOM 266 CE2 PHE A 17 7.640 4.858 0.113 1.00 0.00 C ATOM 267 CZ PHE A 17 8.461 3.849 -0.351 1.00 0.00 C ATOM 0 H PHE A 17 4.989 7.613 -5.215 1.00 0.00 H new ATOM 0 HA PHE A 17 7.081 7.550 -3.157 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.938 6.234 -2.456 1.00 0.00 H new ATOM 0 HB3 PHE A 17 5.372 5.112 -3.731 1.00 0.00 H new ATOM 0 HD1 PHE A 17 7.520 3.837 -3.586 1.00 0.00 H new ATOM 0 HD2 PHE A 17 6.139 6.288 -0.387 1.00 0.00 H new ATOM 0 HE1 PHE A 17 9.056 2.692 -2.047 1.00 0.00 H new ATOM 0 HE2 PHE A 17 7.672 5.145 1.154 1.00 0.00 H new ATOM 0 HZ PHE A 17 9.137 3.348 0.326 1.00 0.00 H new ATOM 277 N GLN A 18 8.517 6.114 -4.680 1.00 0.00 N ATOM 278 CA GLN A 18 9.419 5.565 -5.688 1.00 0.00 C ATOM 279 C GLN A 18 9.965 4.211 -5.244 1.00 0.00 C ATOM 280 O GLN A 18 10.490 4.076 -4.138 1.00 0.00 O ATOM 281 CB GLN A 18 10.576 6.533 -5.950 1.00 0.00 C ATOM 282 CG GLN A 18 11.541 6.054 -7.023 1.00 0.00 C ATOM 283 CD GLN A 18 12.720 6.990 -7.205 1.00 0.00 C ATOM 284 OE1 GLN A 18 13.753 6.840 -6.553 1.00 0.00 O ATOM 285 NE2 GLN A 18 12.570 7.964 -8.094 1.00 0.00 N ATOM 0 H GLN A 18 8.939 6.236 -3.759 1.00 0.00 H new ATOM 0 HA GLN A 18 8.855 5.427 -6.610 1.00 0.00 H new ATOM 0 HB2 GLN A 18 10.169 7.500 -6.245 1.00 0.00 H new ATOM 0 HB3 GLN A 18 11.126 6.688 -5.022 1.00 0.00 H new ATOM 0 HG2 GLN A 18 11.907 5.061 -6.761 1.00 0.00 H new ATOM 0 HG3 GLN A 18 11.008 5.958 -7.969 1.00 0.00 H new ATOM 0 HE21 GLN A 18 11.696 8.051 -8.612 1.00 0.00 H new ATOM 0 HE22 GLN A 18 13.329 8.625 -8.259 1.00 0.00 H new ATOM 294 N GLN A 19 9.841 3.212 -6.114 1.00 0.00 N ATOM 295 CA GLN A 19 10.320 1.869 -5.808 1.00 0.00 C ATOM 296 C GLN A 19 11.804 1.730 -6.130 1.00 0.00 C ATOM 297 O GLN A 19 12.425 2.651 -6.660 1.00 0.00 O ATOM 298 CB GLN A 19 9.524 0.826 -6.595 1.00 0.00 C ATOM 299 CG GLN A 19 9.688 0.952 -8.102 1.00 0.00 C ATOM 300 CD GLN A 19 8.810 -0.013 -8.878 1.00 0.00 C ATOM 301 OE1 GLN A 19 8.556 -1.184 -8.305 1.00 0.00 O flip ATOM 302 NE2 GLN A 19 8.369 0.290 -9.986 1.00 0.00 N flip ATOM 0 H GLN A 19 9.413 3.308 -7.035 1.00 0.00 H new ATOM 0 HA GLN A 19 10.178 1.700 -4.741 1.00 0.00 H new ATOM 0 HB2 GLN A 19 9.839 -0.170 -6.285 1.00 0.00 H new ATOM 0 HB3 GLN A 19 8.468 0.920 -6.343 1.00 0.00 H new ATOM 0 HG2 GLN A 19 9.451 1.972 -8.403 1.00 0.00 H new ATOM 0 HG3 GLN A 19 10.731 0.776 -8.364 1.00 0.00 H new ATOM 0 HE21 GLN A 19 8.588 1.200 -10.391 1.00 0.00 H new ATOM 0 HE22 GLN A 19 7.784 -0.369 -10.500 1.00 0.00 H new ATOM 311 N THR A 20 12.362 0.569 -5.806 1.00 0.00 N ATOM 312 CA THR A 20 13.770 0.295 -6.062 1.00 0.00 C ATOM 313 C THR A 20 13.951 -1.102 -6.645 1.00 0.00 C ATOM 314 O THR A 20 15.022 -1.445 -7.145 1.00 0.00 O ATOM 315 CB THR A 20 14.611 0.420 -4.777 1.00 0.00 C ATOM 316 OG1 THR A 20 15.991 0.163 -5.067 1.00 0.00 O ATOM 317 CG2 THR A 20 14.124 -0.549 -3.710 1.00 0.00 C ATOM 0 H THR A 20 11.858 -0.200 -5.364 1.00 0.00 H new ATOM 0 HA THR A 20 14.116 1.037 -6.781 1.00 0.00 H new ATOM 0 HB THR A 20 14.501 1.436 -4.398 1.00 0.00 H new ATOM 0 HG1 THR A 20 16.060 -0.350 -5.899 1.00 0.00 H new ATOM 0 HG21 THR A 20 14.735 -0.440 -2.814 1.00 0.00 H new ATOM 0 HG22 THR A 20 13.083 -0.332 -3.469 1.00 0.00 H new ATOM 0 HG23 THR A 20 14.205 -1.570 -4.082 1.00 0.00 H new ATOM 325 N ASN A 21 12.891 -1.901 -6.579 1.00 0.00 N ATOM 326 CA ASN A 21 12.917 -3.263 -7.097 1.00 0.00 C ATOM 327 C ASN A 21 11.526 -3.697 -7.556 1.00 0.00 C ATOM 328 O ASN A 21 10.516 -3.181 -7.078 1.00 0.00 O ATOM 329 CB ASN A 21 13.446 -4.218 -6.027 1.00 0.00 C ATOM 330 CG ASN A 21 12.561 -4.259 -4.796 1.00 0.00 C ATOM 331 OD1 ASN A 21 11.856 -3.297 -4.491 1.00 0.00 O ATOM 332 ND2 ASN A 21 12.601 -5.374 -4.078 1.00 0.00 N ATOM 0 H ASN A 21 11.998 -1.626 -6.169 1.00 0.00 H new ATOM 0 HA ASN A 21 13.582 -3.292 -7.960 1.00 0.00 H new ATOM 0 HB2 ASN A 21 13.525 -5.221 -6.447 1.00 0.00 H new ATOM 0 HB3 ASN A 21 14.452 -3.913 -5.738 1.00 0.00 H new ATOM 0 HD21 ASN A 21 12.032 -5.459 -3.235 1.00 0.00 H new ATOM 0 HD22 ASN A 21 13.200 -6.147 -4.369 1.00 0.00 H new ATOM 339 N GLU A 22 11.485 -4.649 -8.484 1.00 0.00 N ATOM 340 CA GLU A 22 10.221 -5.148 -9.021 1.00 0.00 C ATOM 341 C GLU A 22 9.373 -5.803 -7.933 1.00 0.00 C ATOM 342 O GLU A 22 8.152 -5.896 -8.061 1.00 0.00 O ATOM 343 CB GLU A 22 10.492 -6.151 -10.146 1.00 0.00 C ATOM 344 CG GLU A 22 9.234 -6.676 -10.818 1.00 0.00 C ATOM 345 CD GLU A 22 9.536 -7.610 -11.973 1.00 0.00 C ATOM 346 OE1 GLU A 22 9.658 -8.830 -11.734 1.00 0.00 O ATOM 347 OE2 GLU A 22 9.654 -7.121 -13.116 1.00 0.00 O ATOM 0 H GLU A 22 12.314 -5.092 -8.881 1.00 0.00 H new ATOM 0 HA GLU A 22 9.664 -4.298 -9.416 1.00 0.00 H new ATOM 0 HB2 GLU A 22 11.123 -5.677 -10.898 1.00 0.00 H new ATOM 0 HB3 GLU A 22 11.055 -6.993 -9.742 1.00 0.00 H new ATOM 0 HG2 GLU A 22 8.625 -7.200 -10.082 1.00 0.00 H new ATOM 0 HG3 GLU A 22 8.642 -5.835 -11.181 1.00 0.00 H new ATOM 354 N ASP A 23 10.024 -6.251 -6.865 1.00 0.00 N ATOM 355 CA ASP A 23 9.323 -6.898 -5.760 1.00 0.00 C ATOM 356 C ASP A 23 8.425 -5.908 -5.025 1.00 0.00 C ATOM 357 O ASP A 23 7.453 -6.300 -4.380 1.00 0.00 O ATOM 358 CB ASP A 23 10.325 -7.517 -4.784 1.00 0.00 C ATOM 359 CG ASP A 23 11.236 -8.528 -5.452 1.00 0.00 C ATOM 360 OD1 ASP A 23 12.221 -8.107 -6.092 1.00 0.00 O ATOM 361 OD2 ASP A 23 10.963 -9.741 -5.336 1.00 0.00 O ATOM 0 H ASP A 23 11.034 -6.179 -6.740 1.00 0.00 H new ATOM 0 HA ASP A 23 8.696 -7.687 -6.176 1.00 0.00 H new ATOM 0 HB2 ASP A 23 10.929 -6.727 -4.338 1.00 0.00 H new ATOM 0 HB3 ASP A 23 9.784 -8.001 -3.971 1.00 0.00 H new ATOM 366 N GLU A 24 8.756 -4.623 -5.125 1.00 0.00 N ATOM 367 CA GLU A 24 7.975 -3.580 -4.467 1.00 0.00 C ATOM 368 C GLU A 24 6.986 -2.944 -5.439 1.00 0.00 C ATOM 369 O GLU A 24 7.246 -2.860 -6.638 1.00 0.00 O ATOM 370 CB GLU A 24 8.895 -2.501 -3.893 1.00 0.00 C ATOM 371 CG GLU A 24 8.180 -1.516 -2.980 1.00 0.00 C ATOM 372 CD GLU A 24 9.027 -0.303 -2.654 1.00 0.00 C ATOM 373 OE1 GLU A 24 9.918 -0.417 -1.784 1.00 0.00 O ATOM 374 OE2 GLU A 24 8.801 0.761 -3.267 1.00 0.00 O ATOM 0 H GLU A 24 9.558 -4.280 -5.654 1.00 0.00 H new ATOM 0 HA GLU A 24 7.418 -4.045 -3.654 1.00 0.00 H new ATOM 0 HB2 GLU A 24 9.701 -2.980 -3.337 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.356 -1.953 -4.715 1.00 0.00 H new ATOM 0 HG2 GLU A 24 7.255 -1.191 -3.456 1.00 0.00 H new ATOM 0 HG3 GLU A 24 7.902 -2.020 -2.054 1.00 0.00 H new ATOM 381 N LEU A 25 5.851 -2.500 -4.911 1.00 0.00 N ATOM 382 CA LEU A 25 4.821 -1.870 -5.729 1.00 0.00 C ATOM 383 C LEU A 25 4.917 -0.348 -5.640 1.00 0.00 C ATOM 384 O LEU A 25 4.774 0.230 -4.562 1.00 0.00 O ATOM 385 CB LEU A 25 3.434 -2.342 -5.277 1.00 0.00 C ATOM 386 CG LEU A 25 2.346 -2.329 -6.355 1.00 0.00 C ATOM 387 CD1 LEU A 25 1.117 -3.083 -5.876 1.00 0.00 C ATOM 388 CD2 LEU A 25 1.974 -0.903 -6.730 1.00 0.00 C ATOM 0 H LEU A 25 5.621 -2.565 -3.919 1.00 0.00 H new ATOM 0 HA LEU A 25 4.975 -2.162 -6.768 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.524 -3.357 -4.889 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.108 -1.712 -4.449 1.00 0.00 H new ATOM 0 HG LEU A 25 2.740 -2.826 -7.242 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.353 -3.065 -6.653 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.387 -4.116 -5.656 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.728 -2.610 -4.974 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.200 -0.919 -7.497 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.601 -0.381 -5.849 1.00 0.00 H new ATOM 0 HD23 LEU A 25 2.854 -0.386 -7.113 1.00 0.00 H new ATOM 400 N SER A 26 5.162 0.296 -6.779 1.00 0.00 N ATOM 401 CA SER A 26 5.274 1.751 -6.829 1.00 0.00 C ATOM 402 C SER A 26 3.923 2.379 -7.153 1.00 0.00 C ATOM 403 O SER A 26 3.028 1.707 -7.662 1.00 0.00 O ATOM 404 CB SER A 26 6.308 2.170 -7.875 1.00 0.00 C ATOM 405 OG SER A 26 6.435 3.581 -7.928 1.00 0.00 O ATOM 0 H SER A 26 5.287 -0.167 -7.679 1.00 0.00 H new ATOM 0 HA SER A 26 5.599 2.104 -5.850 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.273 1.723 -7.636 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.014 1.791 -8.854 1.00 0.00 H new ATOM 0 HG SER A 26 7.103 3.824 -8.603 1.00 0.00 H new ATOM 411 N PHE A 27 3.776 3.668 -6.863 1.00 0.00 N ATOM 412 CA PHE A 27 2.516 4.351 -7.126 1.00 0.00 C ATOM 413 C PHE A 27 2.661 5.870 -7.077 1.00 0.00 C ATOM 414 O PHE A 27 3.596 6.401 -6.476 1.00 0.00 O ATOM 415 CB PHE A 27 1.462 3.898 -6.117 1.00 0.00 C ATOM 416 CG PHE A 27 1.929 3.955 -4.690 1.00 0.00 C ATOM 417 CD1 PHE A 27 1.913 5.149 -3.988 1.00 0.00 C ATOM 418 CD2 PHE A 27 2.383 2.812 -4.050 1.00 0.00 C ATOM 419 CE1 PHE A 27 2.340 5.203 -2.675 1.00 0.00 C ATOM 420 CE2 PHE A 27 2.811 2.860 -2.737 1.00 0.00 C ATOM 421 CZ PHE A 27 2.790 4.058 -2.048 1.00 0.00 C ATOM 0 H PHE A 27 4.503 4.253 -6.452 1.00 0.00 H new ATOM 0 HA PHE A 27 2.204 4.085 -8.136 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.576 4.523 -6.225 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.162 2.877 -6.352 1.00 0.00 H new ATOM 0 HD1 PHE A 27 1.563 6.048 -4.473 1.00 0.00 H new ATOM 0 HD2 PHE A 27 2.402 1.873 -4.584 1.00 0.00 H new ATOM 0 HE1 PHE A 27 2.322 6.141 -2.139 1.00 0.00 H new ATOM 0 HE2 PHE A 27 3.162 1.962 -2.250 1.00 0.00 H new ATOM 0 HZ PHE A 27 3.125 4.098 -1.022 1.00 0.00 H new ATOM 431 N SER A 28 1.722 6.558 -7.722 1.00 0.00 N ATOM 432 CA SER A 28 1.712 8.016 -7.758 1.00 0.00 C ATOM 433 C SER A 28 0.312 8.544 -7.460 1.00 0.00 C ATOM 434 O SER A 28 -0.681 7.890 -7.775 1.00 0.00 O ATOM 435 CB SER A 28 2.182 8.522 -9.124 1.00 0.00 C ATOM 436 OG SER A 28 2.175 9.938 -9.175 1.00 0.00 O ATOM 0 H SER A 28 0.952 6.123 -8.231 1.00 0.00 H new ATOM 0 HA SER A 28 2.398 8.383 -6.994 1.00 0.00 H new ATOM 0 HB2 SER A 28 3.188 8.153 -9.325 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.534 8.124 -9.905 1.00 0.00 H new ATOM 0 HG SER A 28 2.481 10.235 -10.057 1.00 0.00 H new ATOM 442 N LYS A 29 0.242 9.727 -6.853 1.00 0.00 N ATOM 443 CA LYS A 29 -1.037 10.348 -6.503 1.00 0.00 C ATOM 444 C LYS A 29 -2.074 10.178 -7.613 1.00 0.00 C ATOM 445 O LYS A 29 -1.984 10.819 -8.660 1.00 0.00 O ATOM 446 CB LYS A 29 -0.835 11.837 -6.207 1.00 0.00 C ATOM 447 CG LYS A 29 -2.132 12.599 -5.976 1.00 0.00 C ATOM 448 CD LYS A 29 -1.887 14.095 -5.856 1.00 0.00 C ATOM 449 CE LYS A 29 -1.221 14.453 -4.537 1.00 0.00 C ATOM 450 NZ LYS A 29 -2.138 14.249 -3.382 1.00 0.00 N ATOM 0 H LYS A 29 1.059 10.278 -6.592 1.00 0.00 H new ATOM 0 HA LYS A 29 -1.414 9.844 -5.613 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -0.202 11.940 -5.326 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -0.299 12.294 -7.039 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -2.819 12.407 -6.800 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -2.613 12.234 -5.068 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -1.259 14.428 -6.683 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -2.835 14.627 -5.941 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -0.327 13.843 -4.404 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -0.896 15.493 -4.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -2.017 15.026 -2.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -3.122 14.233 -3.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -1.916 13.345 -2.918 1.00 0.00 H new ATOM 464 N GLY A 30 -3.055 9.306 -7.378 1.00 0.00 N ATOM 465 CA GLY A 30 -4.100 9.080 -8.362 1.00 0.00 C ATOM 466 C GLY A 30 -4.338 7.609 -8.662 1.00 0.00 C ATOM 467 O GLY A 30 -5.476 7.195 -8.889 1.00 0.00 O ATOM 0 H GLY A 30 -3.143 8.754 -6.525 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.028 9.525 -8.004 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.836 9.594 -9.286 1.00 0.00 H new ATOM 471 N ASP A 31 -3.269 6.821 -8.664 1.00 0.00 N ATOM 472 CA ASP A 31 -3.366 5.392 -8.952 1.00 0.00 C ATOM 473 C ASP A 31 -4.294 4.678 -7.970 1.00 0.00 C ATOM 474 O ASP A 31 -4.222 4.892 -6.759 1.00 0.00 O ATOM 475 CB ASP A 31 -1.978 4.750 -8.909 1.00 0.00 C ATOM 476 CG ASP A 31 -1.484 4.545 -7.497 1.00 0.00 C ATOM 477 OD1 ASP A 31 -1.077 5.539 -6.867 1.00 0.00 O ATOM 478 OD2 ASP A 31 -1.503 3.392 -7.021 1.00 0.00 O ATOM 0 H ASP A 31 -2.322 7.147 -8.469 1.00 0.00 H new ATOM 0 HA ASP A 31 -3.788 5.287 -9.951 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -2.008 3.790 -9.424 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -1.272 5.380 -9.451 1.00 0.00 H new ATOM 483 N VAL A 32 -5.170 3.835 -8.508 1.00 0.00 N ATOM 484 CA VAL A 32 -6.111 3.073 -7.691 1.00 0.00 C ATOM 485 C VAL A 32 -5.574 1.669 -7.423 1.00 0.00 C ATOM 486 O VAL A 32 -5.338 0.901 -8.354 1.00 0.00 O ATOM 487 CB VAL A 32 -7.491 2.971 -8.374 1.00 0.00 C ATOM 488 CG1 VAL A 32 -8.438 2.102 -7.558 1.00 0.00 C ATOM 489 CG2 VAL A 32 -8.082 4.356 -8.587 1.00 0.00 C ATOM 0 H VAL A 32 -5.249 3.661 -9.510 1.00 0.00 H new ATOM 0 HA VAL A 32 -6.227 3.604 -6.746 1.00 0.00 H new ATOM 0 HB VAL A 32 -7.356 2.500 -9.347 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -9.404 2.046 -8.060 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -8.020 1.100 -7.461 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -8.569 2.537 -6.567 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -9.055 4.266 -9.070 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -8.199 4.854 -7.624 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -7.416 4.942 -9.220 1.00 0.00 H new ATOM 499 N ILE A 33 -5.387 1.337 -6.149 1.00 0.00 N ATOM 500 CA ILE A 33 -4.865 0.025 -5.776 1.00 0.00 C ATOM 501 C ILE A 33 -5.903 -0.806 -5.031 1.00 0.00 C ATOM 502 O ILE A 33 -6.581 -0.314 -4.129 1.00 0.00 O ATOM 503 CB ILE A 33 -3.602 0.151 -4.901 1.00 0.00 C ATOM 504 CG1 ILE A 33 -2.510 0.910 -5.657 1.00 0.00 C ATOM 505 CG2 ILE A 33 -3.107 -1.227 -4.482 1.00 0.00 C ATOM 506 CD1 ILE A 33 -1.286 1.207 -4.819 1.00 0.00 C ATOM 0 H ILE A 33 -5.587 1.953 -5.361 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.610 -0.481 -6.707 1.00 0.00 H new ATOM 0 HB ILE A 33 -3.853 0.712 -4.001 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.211 0.327 -6.528 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.922 1.848 -6.028 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.215 -1.121 -3.865 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -3.885 -1.735 -3.912 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.867 -1.813 -5.369 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -0.555 1.747 -5.421 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.571 1.817 -3.962 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -0.849 0.272 -4.469 1.00 0.00 H new ATOM 518 N HIS A 34 -6.017 -2.072 -5.420 1.00 0.00 N ATOM 519 CA HIS A 34 -6.960 -2.991 -4.791 1.00 0.00 C ATOM 520 C HIS A 34 -6.272 -3.800 -3.695 1.00 0.00 C ATOM 521 O HIS A 34 -5.436 -4.659 -3.978 1.00 0.00 O ATOM 522 CB HIS A 34 -7.558 -3.931 -5.839 1.00 0.00 C ATOM 523 CG HIS A 34 -8.347 -3.222 -6.895 1.00 0.00 C ATOM 524 ND1 HIS A 34 -7.814 -2.845 -8.110 1.00 0.00 N ATOM 525 CD2 HIS A 34 -9.640 -2.821 -6.915 1.00 0.00 C ATOM 526 CE1 HIS A 34 -8.744 -2.243 -8.830 1.00 0.00 C ATOM 527 NE2 HIS A 34 -9.861 -2.216 -8.127 1.00 0.00 N ATOM 0 H HIS A 34 -5.465 -2.487 -6.171 1.00 0.00 H new ATOM 0 HA HIS A 34 -7.761 -2.407 -4.339 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -6.753 -4.493 -6.313 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -8.202 -4.656 -5.341 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -10.363 -2.953 -6.124 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -8.613 -1.842 -9.824 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -10.745 -1.811 -8.435 1.00 0.00 H new ATOM 536 N VAL A 35 -6.626 -3.521 -2.444 1.00 0.00 N ATOM 537 CA VAL A 35 -6.035 -4.222 -1.309 1.00 0.00 C ATOM 538 C VAL A 35 -6.591 -5.635 -1.176 1.00 0.00 C ATOM 539 O VAL A 35 -7.799 -5.828 -1.039 1.00 0.00 O ATOM 540 CB VAL A 35 -6.283 -3.472 0.015 1.00 0.00 C ATOM 541 CG1 VAL A 35 -5.613 -4.198 1.174 1.00 0.00 C ATOM 542 CG2 VAL A 35 -5.792 -2.037 -0.078 1.00 0.00 C ATOM 0 H VAL A 35 -7.318 -2.816 -2.191 1.00 0.00 H new ATOM 0 HA VAL A 35 -4.963 -4.268 -1.503 1.00 0.00 H new ATOM 0 HB VAL A 35 -7.357 -3.450 0.200 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -5.799 -3.654 2.100 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -6.021 -5.205 1.257 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -4.539 -4.255 0.996 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -5.977 -1.527 0.867 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -4.723 -2.031 -0.290 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -6.323 -1.522 -0.878 1.00 0.00 H new ATOM 552 N THR A 36 -5.699 -6.618 -1.202 1.00 0.00 N ATOM 553 CA THR A 36 -6.096 -8.013 -1.069 1.00 0.00 C ATOM 554 C THR A 36 -5.708 -8.545 0.305 1.00 0.00 C ATOM 555 O THR A 36 -6.553 -9.030 1.057 1.00 0.00 O ATOM 556 CB THR A 36 -5.451 -8.892 -2.158 1.00 0.00 C ATOM 557 OG1 THR A 36 -4.026 -8.744 -2.129 1.00 0.00 O ATOM 558 CG2 THR A 36 -5.976 -8.518 -3.537 1.00 0.00 C ATOM 0 H THR A 36 -4.695 -6.474 -1.314 1.00 0.00 H new ATOM 0 HA THR A 36 -7.179 -8.057 -1.188 1.00 0.00 H new ATOM 0 HB THR A 36 -5.712 -9.931 -1.956 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.624 -9.307 -2.823 1.00 0.00 H new ATOM 0 HG21 THR A 36 -5.506 -9.152 -4.289 1.00 0.00 H new ATOM 0 HG22 THR A 36 -7.056 -8.660 -3.566 1.00 0.00 H new ATOM 0 HG23 THR A 36 -5.742 -7.474 -3.745 1.00 0.00 H new ATOM 566 N ARG A 37 -4.421 -8.449 0.628 1.00 0.00 N ATOM 567 CA ARG A 37 -3.923 -8.902 1.920 1.00 0.00 C ATOM 568 C ARG A 37 -3.873 -7.740 2.905 1.00 0.00 C ATOM 569 O ARG A 37 -2.888 -7.003 2.959 1.00 0.00 O ATOM 570 CB ARG A 37 -2.533 -9.525 1.773 1.00 0.00 C ATOM 571 CG ARG A 37 -2.483 -10.666 0.771 1.00 0.00 C ATOM 572 CD ARG A 37 -1.092 -11.272 0.687 1.00 0.00 C ATOM 573 NE ARG A 37 -1.043 -12.394 -0.247 1.00 0.00 N ATOM 574 CZ ARG A 37 -0.277 -13.466 -0.072 1.00 0.00 C ATOM 575 NH1 ARG A 37 0.500 -13.564 0.998 1.00 0.00 N ATOM 576 NH2 ARG A 37 -0.291 -14.444 -0.967 1.00 0.00 N ATOM 0 H ARG A 37 -3.706 -8.062 0.012 1.00 0.00 H new ATOM 0 HA ARG A 37 -4.605 -9.661 2.303 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.828 -8.752 1.467 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -2.203 -9.891 2.745 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -3.200 -11.436 1.058 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.783 -10.302 -0.212 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -0.381 -10.507 0.374 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -0.782 -11.609 1.676 1.00 0.00 H new ATOM 0 HE ARG A 37 -1.630 -12.352 -1.080 1.00 0.00 H new ATOM 0 HH11 ARG A 37 0.511 -12.815 1.690 1.00 0.00 H new ATOM 0 HH12 ARG A 37 1.086 -14.388 1.129 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -0.890 -14.374 -1.790 1.00 0.00 H new ATOM 0 HH22 ARG A 37 0.297 -15.267 -0.833 1.00 0.00 H new ATOM 590 N VAL A 38 -4.941 -7.577 3.678 1.00 0.00 N ATOM 591 CA VAL A 38 -5.016 -6.495 4.654 1.00 0.00 C ATOM 592 C VAL A 38 -4.874 -7.026 6.077 1.00 0.00 C ATOM 593 O VAL A 38 -5.744 -7.740 6.577 1.00 0.00 O ATOM 594 CB VAL A 38 -6.342 -5.711 4.519 1.00 0.00 C ATOM 595 CG1 VAL A 38 -7.525 -6.661 4.408 1.00 0.00 C ATOM 596 CG2 VAL A 38 -6.528 -4.756 5.690 1.00 0.00 C ATOM 0 H VAL A 38 -5.765 -8.178 3.648 1.00 0.00 H new ATOM 0 HA VAL A 38 -4.187 -5.818 4.449 1.00 0.00 H new ATOM 0 HB VAL A 38 -6.293 -5.122 3.603 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -8.446 -6.086 4.314 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -7.402 -7.295 3.530 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -7.576 -7.284 5.301 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -7.467 -4.216 5.573 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -6.548 -5.322 6.621 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -5.702 -4.046 5.715 1.00 0.00 H new ATOM 650 N TRP A 43 2.013 -3.208 6.833 1.00 0.00 N ATOM 651 CA TRP A 43 2.154 -3.169 5.381 1.00 0.00 C ATOM 652 C TRP A 43 0.989 -3.868 4.688 1.00 0.00 C ATOM 653 O TRP A 43 0.559 -4.945 5.104 1.00 0.00 O ATOM 654 CB TRP A 43 3.469 -3.821 4.961 1.00 0.00 C ATOM 655 CG TRP A 43 4.642 -2.894 5.032 1.00 0.00 C ATOM 656 CD1 TRP A 43 5.455 -2.674 6.107 1.00 0.00 C ATOM 657 CD2 TRP A 43 5.133 -2.062 3.978 1.00 0.00 C ATOM 658 NE1 TRP A 43 6.425 -1.754 5.784 1.00 0.00 N ATOM 659 CE2 TRP A 43 6.249 -1.365 4.482 1.00 0.00 C ATOM 660 CE3 TRP A 43 4.739 -1.839 2.655 1.00 0.00 C ATOM 661 CZ2 TRP A 43 6.974 -0.462 3.708 1.00 0.00 C ATOM 662 CZ3 TRP A 43 5.461 -0.942 1.889 1.00 0.00 C ATOM 663 CH2 TRP A 43 6.568 -0.265 2.417 1.00 0.00 C ATOM 0 HA TRP A 43 2.153 -2.122 5.076 1.00 0.00 H new ATOM 0 HB2 TRP A 43 3.658 -4.684 5.600 1.00 0.00 H new ATOM 0 HB3 TRP A 43 3.372 -4.194 3.942 1.00 0.00 H new ATOM 0 HD1 TRP A 43 5.351 -3.152 7.070 1.00 0.00 H new ATOM 0 HE1 TRP A 43 7.156 -1.417 6.411 1.00 0.00 H new ATOM 0 HE3 TRP A 43 3.887 -2.357 2.239 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 7.826 0.064 4.113 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 5.166 -0.760 0.866 1.00 0.00 H new ATOM 0 HH2 TRP A 43 7.112 0.427 1.791 1.00 0.00 H new ATOM 674 N TRP A 44 0.485 -3.245 3.626 1.00 0.00 N ATOM 675 CA TRP A 44 -0.626 -3.800 2.861 1.00 0.00 C ATOM 676 C TRP A 44 -0.185 -4.152 1.443 1.00 0.00 C ATOM 677 O TRP A 44 0.409 -3.330 0.747 1.00 0.00 O ATOM 678 CB TRP A 44 -1.787 -2.804 2.797 1.00 0.00 C ATOM 679 CG TRP A 44 -2.519 -2.621 4.095 1.00 0.00 C ATOM 680 CD1 TRP A 44 -2.185 -3.132 5.318 1.00 0.00 C ATOM 681 CD2 TRP A 44 -3.719 -1.865 4.291 1.00 0.00 C ATOM 682 NE1 TRP A 44 -3.104 -2.737 6.261 1.00 0.00 N ATOM 683 CE2 TRP A 44 -4.055 -1.959 5.655 1.00 0.00 C ATOM 684 CE3 TRP A 44 -4.540 -1.117 3.443 1.00 0.00 C ATOM 685 CZ2 TRP A 44 -5.178 -1.333 6.190 1.00 0.00 C ATOM 686 CZ3 TRP A 44 -5.655 -0.495 3.975 1.00 0.00 C ATOM 687 CH2 TRP A 44 -5.964 -0.605 5.338 1.00 0.00 C ATOM 0 H TRP A 44 0.831 -2.352 3.275 1.00 0.00 H new ATOM 0 HA TRP A 44 -0.957 -4.707 3.367 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -1.403 -1.837 2.471 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -2.495 -3.138 2.039 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -1.325 -3.755 5.515 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -3.081 -2.983 7.251 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -4.308 -1.026 2.392 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -5.420 -1.419 7.239 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -6.298 0.085 3.330 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -6.840 -0.105 5.724 1.00 0.00 H new ATOM 698 N GLU A 45 -0.478 -5.378 1.024 1.00 0.00 N ATOM 699 CA GLU A 45 -0.124 -5.837 -0.315 1.00 0.00 C ATOM 700 C GLU A 45 -1.360 -5.895 -1.208 1.00 0.00 C ATOM 701 O GLU A 45 -2.445 -6.268 -0.759 1.00 0.00 O ATOM 702 CB GLU A 45 0.537 -7.215 -0.252 1.00 0.00 C ATOM 703 CG GLU A 45 0.959 -7.750 -1.612 1.00 0.00 C ATOM 704 CD GLU A 45 1.651 -9.096 -1.520 1.00 0.00 C ATOM 705 OE1 GLU A 45 0.946 -10.127 -1.512 1.00 0.00 O ATOM 706 OE2 GLU A 45 2.898 -9.119 -1.459 1.00 0.00 O ATOM 0 H GLU A 45 -0.961 -6.073 1.593 1.00 0.00 H new ATOM 0 HA GLU A 45 0.583 -5.125 -0.741 1.00 0.00 H new ATOM 0 HB2 GLU A 45 1.412 -7.160 0.395 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -0.155 -7.920 0.208 1.00 0.00 H new ATOM 0 HG2 GLU A 45 0.081 -7.840 -2.251 1.00 0.00 H new ATOM 0 HG3 GLU A 45 1.628 -7.033 -2.089 1.00 0.00 H new ATOM 713 N GLY A 46 -1.191 -5.524 -2.474 1.00 0.00 N ATOM 714 CA GLY A 46 -2.301 -5.541 -3.408 1.00 0.00 C ATOM 715 C GLY A 46 -1.849 -5.692 -4.847 1.00 0.00 C ATOM 716 O GLY A 46 -0.771 -6.227 -5.112 1.00 0.00 O ATOM 0 H GLY A 46 -0.304 -5.212 -2.869 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -2.972 -6.361 -3.154 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -2.872 -4.618 -3.305 1.00 0.00 H new ATOM 720 N THR A 47 -2.672 -5.219 -5.780 1.00 0.00 N ATOM 721 CA THR A 47 -2.351 -5.311 -7.200 1.00 0.00 C ATOM 722 C THR A 47 -2.568 -3.975 -7.906 1.00 0.00 C ATOM 723 O THR A 47 -3.455 -3.204 -7.540 1.00 0.00 O ATOM 724 CB THR A 47 -3.205 -6.391 -7.893 1.00 0.00 C ATOM 725 OG1 THR A 47 -3.001 -7.658 -7.258 1.00 0.00 O ATOM 726 CG2 THR A 47 -2.857 -6.500 -9.371 1.00 0.00 C ATOM 0 H THR A 47 -3.565 -4.769 -5.578 1.00 0.00 H new ATOM 0 HA THR A 47 -1.298 -5.584 -7.271 1.00 0.00 H new ATOM 0 HB THR A 47 -4.252 -6.101 -7.805 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.548 -8.339 -7.703 1.00 0.00 H new ATOM 0 HG21 THR A 47 -3.475 -7.269 -9.834 1.00 0.00 H new ATOM 0 HG22 THR A 47 -3.041 -5.543 -9.860 1.00 0.00 H new ATOM 0 HG23 THR A 47 -1.805 -6.765 -9.479 1.00 0.00 H new ATOM 734 N LEU A 48 -1.747 -3.707 -8.918 1.00 0.00 N ATOM 735 CA LEU A 48 -1.850 -2.470 -9.684 1.00 0.00 C ATOM 736 C LEU A 48 -1.408 -2.694 -11.127 1.00 0.00 C ATOM 737 O LEU A 48 -0.750 -3.688 -11.436 1.00 0.00 O ATOM 738 CB LEU A 48 -1.010 -1.365 -9.038 1.00 0.00 C ATOM 739 CG LEU A 48 -1.186 0.029 -9.652 1.00 0.00 C ATOM 740 CD1 LEU A 48 -2.645 0.452 -9.621 1.00 0.00 C ATOM 741 CD2 LEU A 48 -0.327 1.049 -8.919 1.00 0.00 C ATOM 0 H LEU A 48 -1.002 -4.332 -9.226 1.00 0.00 H new ATOM 0 HA LEU A 48 -2.894 -2.156 -9.686 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.260 -1.312 -7.978 1.00 0.00 H new ATOM 0 HB3 LEU A 48 0.042 -1.644 -9.104 1.00 0.00 H new ATOM 0 HG LEU A 48 -0.862 -0.017 -10.692 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -2.746 1.444 -10.062 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -3.242 -0.260 -10.190 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -2.995 0.476 -8.589 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.465 2.032 -9.369 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -0.621 1.086 -7.870 1.00 0.00 H new ATOM 0 HD23 LEU A 48 0.722 0.761 -8.992 1.00 0.00 H new ATOM 753 N ASN A 49 -1.781 -1.769 -12.005 1.00 0.00 N ATOM 754 CA ASN A 49 -1.435 -1.866 -13.418 1.00 0.00 C ATOM 755 C ASN A 49 0.075 -1.978 -13.625 1.00 0.00 C ATOM 756 O ASN A 49 0.815 -1.012 -13.439 1.00 0.00 O ATOM 757 CB ASN A 49 -1.986 -0.658 -14.181 1.00 0.00 C ATOM 758 CG ASN A 49 -1.573 0.663 -13.561 1.00 0.00 C ATOM 759 OD1 ASN A 49 -2.234 1.170 -12.655 1.00 0.00 O ATOM 760 ND2 ASN A 49 -0.478 1.232 -14.053 1.00 0.00 N ATOM 0 H ASN A 49 -2.325 -0.941 -11.762 1.00 0.00 H new ATOM 0 HA ASN A 49 -1.890 -2.776 -13.808 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -1.637 -0.695 -15.213 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -3.074 -0.717 -14.210 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -0.155 2.124 -13.679 1.00 0.00 H new ATOM 0 HD22 ASN A 49 0.040 0.776 -14.805 1.00 0.00 H new ATOM 767 N GLY A 50 0.520 -3.172 -14.006 1.00 0.00 N ATOM 768 CA GLY A 50 1.932 -3.402 -14.254 1.00 0.00 C ATOM 769 C GLY A 50 2.787 -3.314 -13.004 1.00 0.00 C ATOM 770 O GLY A 50 4.016 -3.327 -13.086 1.00 0.00 O ATOM 0 H GLY A 50 -0.076 -3.988 -14.148 1.00 0.00 H new ATOM 0 HA2 GLY A 50 2.058 -4.387 -14.703 1.00 0.00 H new ATOM 0 HA3 GLY A 50 2.289 -2.673 -14.981 1.00 0.00 H new ATOM 774 N ARG A 51 2.143 -3.223 -11.845 1.00 0.00 N ATOM 775 CA ARG A 51 2.866 -3.137 -10.580 1.00 0.00 C ATOM 776 C ARG A 51 2.233 -4.033 -9.522 1.00 0.00 C ATOM 777 O ARG A 51 1.031 -3.958 -9.265 1.00 0.00 O ATOM 778 CB ARG A 51 2.904 -1.688 -10.090 1.00 0.00 C ATOM 779 CG ARG A 51 3.765 -0.780 -10.952 1.00 0.00 C ATOM 780 CD ARG A 51 3.677 0.668 -10.498 1.00 0.00 C ATOM 781 NE ARG A 51 4.418 1.565 -11.381 1.00 0.00 N ATOM 782 CZ ARG A 51 4.482 2.883 -11.208 1.00 0.00 C ATOM 783 NH1 ARG A 51 3.859 3.452 -10.185 1.00 0.00 N ATOM 784 NH2 ARG A 51 5.172 3.632 -12.059 1.00 0.00 N ATOM 0 H ARG A 51 1.127 -3.207 -11.755 1.00 0.00 H new ATOM 0 HA ARG A 51 3.886 -3.483 -10.750 1.00 0.00 H new ATOM 0 HB2 ARG A 51 1.888 -1.295 -10.064 1.00 0.00 H new ATOM 0 HB3 ARG A 51 3.280 -1.668 -9.067 1.00 0.00 H new ATOM 0 HG2 ARG A 51 4.802 -1.113 -10.910 1.00 0.00 H new ATOM 0 HG3 ARG A 51 3.448 -0.856 -11.992 1.00 0.00 H new ATOM 0 HD2 ARG A 51 2.631 0.974 -10.465 1.00 0.00 H new ATOM 0 HD3 ARG A 51 4.067 0.754 -9.484 1.00 0.00 H new ATOM 0 HE ARG A 51 4.914 1.159 -12.174 1.00 0.00 H new ATOM 0 HH11 ARG A 51 3.329 2.879 -9.528 1.00 0.00 H new ATOM 0 HH12 ARG A 51 3.910 4.462 -10.055 1.00 0.00 H new ATOM 0 HH21 ARG A 51 5.654 3.198 -12.846 1.00 0.00 H new ATOM 0 HH22 ARG A 51 5.221 4.642 -11.926 1.00 0.00 H new ATOM 798 N THR A 52 3.054 -4.883 -8.912 1.00 0.00 N ATOM 799 CA THR A 52 2.584 -5.798 -7.876 1.00 0.00 C ATOM 800 C THR A 52 3.577 -5.871 -6.720 1.00 0.00 C ATOM 801 O THR A 52 4.786 -5.972 -6.934 1.00 0.00 O ATOM 802 CB THR A 52 2.357 -7.215 -8.442 1.00 0.00 C ATOM 803 OG1 THR A 52 1.345 -7.182 -9.455 1.00 0.00 O ATOM 804 CG2 THR A 52 1.945 -8.182 -7.342 1.00 0.00 C ATOM 0 H THR A 52 4.050 -4.957 -9.118 1.00 0.00 H new ATOM 0 HA THR A 52 1.635 -5.407 -7.509 1.00 0.00 H new ATOM 0 HB THR A 52 3.296 -7.561 -8.875 1.00 0.00 H new ATOM 0 HG1 THR A 52 1.208 -8.085 -9.810 1.00 0.00 H new ATOM 0 HG21 THR A 52 1.791 -9.173 -7.768 1.00 0.00 H new ATOM 0 HG22 THR A 52 2.729 -8.229 -6.586 1.00 0.00 H new ATOM 0 HG23 THR A 52 1.019 -7.837 -6.882 1.00 0.00 H new ATOM 812 N GLY A 53 3.060 -5.820 -5.497 1.00 0.00 N ATOM 813 CA GLY A 53 3.916 -5.882 -4.327 1.00 0.00 C ATOM 814 C GLY A 53 3.307 -5.192 -3.122 1.00 0.00 C ATOM 815 O GLY A 53 2.127 -4.842 -3.128 1.00 0.00 O ATOM 0 H GLY A 53 2.064 -5.737 -5.295 1.00 0.00 H new ATOM 0 HA2 GLY A 53 4.115 -6.925 -4.082 1.00 0.00 H new ATOM 0 HA3 GLY A 53 4.876 -5.420 -4.559 1.00 0.00 H new ATOM 819 N TRP A 54 4.117 -4.997 -2.085 1.00 0.00 N ATOM 820 CA TRP A 54 3.657 -4.347 -0.861 1.00 0.00 C ATOM 821 C TRP A 54 3.671 -2.827 -1.005 1.00 0.00 C ATOM 822 O TRP A 54 4.406 -2.277 -1.823 1.00 0.00 O ATOM 823 CB TRP A 54 4.538 -4.760 0.320 1.00 0.00 C ATOM 824 CG TRP A 54 4.537 -6.235 0.582 1.00 0.00 C ATOM 825 CD1 TRP A 54 5.284 -7.183 -0.057 1.00 0.00 C ATOM 826 CD2 TRP A 54 3.750 -6.931 1.554 1.00 0.00 C ATOM 827 NE1 TRP A 54 5.008 -8.427 0.459 1.00 0.00 N ATOM 828 CE2 TRP A 54 4.070 -8.297 1.450 1.00 0.00 C ATOM 829 CE3 TRP A 54 2.806 -6.531 2.504 1.00 0.00 C ATOM 830 CZ2 TRP A 54 3.480 -9.264 2.259 1.00 0.00 C ATOM 831 CZ3 TRP A 54 2.219 -7.491 3.306 1.00 0.00 C ATOM 832 CH2 TRP A 54 2.559 -8.844 3.180 1.00 0.00 C ATOM 0 H TRP A 54 5.097 -5.280 -2.068 1.00 0.00 H new ATOM 0 HA TRP A 54 2.631 -4.667 -0.678 1.00 0.00 H new ATOM 0 HB2 TRP A 54 5.561 -4.434 0.131 1.00 0.00 H new ATOM 0 HB3 TRP A 54 4.198 -4.240 1.216 1.00 0.00 H new ATOM 0 HD1 TRP A 54 5.988 -6.985 -0.851 1.00 0.00 H new ATOM 0 HE1 TRP A 54 5.432 -9.303 0.154 1.00 0.00 H new ATOM 0 HE3 TRP A 54 2.540 -5.490 2.609 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 3.740 -10.308 2.163 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 1.486 -7.193 4.042 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.085 -9.571 3.823 1.00 0.00 H new ATOM 843 N PHE A 55 2.850 -2.157 -0.200 1.00 0.00 N ATOM 844 CA PHE A 55 2.772 -0.698 -0.222 1.00 0.00 C ATOM 845 C PHE A 55 2.398 -0.161 1.160 1.00 0.00 C ATOM 846 O PHE A 55 1.628 -0.792 1.887 1.00 0.00 O ATOM 847 CB PHE A 55 1.765 -0.219 -1.274 1.00 0.00 C ATOM 848 CG PHE A 55 0.395 -0.821 -1.132 1.00 0.00 C ATOM 849 CD1 PHE A 55 -0.521 -0.290 -0.237 1.00 0.00 C ATOM 850 CD2 PHE A 55 0.022 -1.913 -1.898 1.00 0.00 C ATOM 851 CE1 PHE A 55 -1.782 -0.839 -0.107 1.00 0.00 C ATOM 852 CE2 PHE A 55 -1.239 -2.465 -1.773 1.00 0.00 C ATOM 853 CZ PHE A 55 -2.142 -1.928 -0.876 1.00 0.00 C ATOM 0 H PHE A 55 2.229 -2.601 0.476 1.00 0.00 H new ATOM 0 HA PHE A 55 3.754 -0.310 -0.491 1.00 0.00 H new ATOM 0 HB2 PHE A 55 1.681 0.866 -1.213 1.00 0.00 H new ATOM 0 HB3 PHE A 55 2.152 -0.454 -2.265 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -0.246 0.563 0.366 1.00 0.00 H new ATOM 0 HD2 PHE A 55 0.724 -2.338 -2.600 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -2.486 -0.417 0.595 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -1.518 -3.316 -2.376 1.00 0.00 H new ATOM 0 HZ PHE A 55 -3.127 -2.359 -0.776 1.00 0.00 H new ATOM 863 N PRO A 56 2.943 1.009 1.547 1.00 0.00 N ATOM 864 CA PRO A 56 2.668 1.616 2.857 1.00 0.00 C ATOM 865 C PRO A 56 1.176 1.774 3.122 1.00 0.00 C ATOM 866 O PRO A 56 0.405 2.067 2.211 1.00 0.00 O ATOM 867 CB PRO A 56 3.344 2.987 2.764 1.00 0.00 C ATOM 868 CG PRO A 56 4.410 2.815 1.739 1.00 0.00 C ATOM 869 CD PRO A 56 3.860 1.838 0.739 1.00 0.00 C ATOM 0 HA PRO A 56 3.037 0.999 3.676 1.00 0.00 H new ATOM 0 HB2 PRO A 56 2.633 3.760 2.470 1.00 0.00 H new ATOM 0 HB3 PRO A 56 3.763 3.288 3.724 1.00 0.00 H new ATOM 0 HG2 PRO A 56 4.654 3.766 1.264 1.00 0.00 H new ATOM 0 HG3 PRO A 56 5.329 2.439 2.189 1.00 0.00 H new ATOM 0 HD2 PRO A 56 3.336 2.344 -0.072 1.00 0.00 H new ATOM 0 HD3 PRO A 56 4.649 1.239 0.285 1.00 0.00 H new ATOM 877 N SER A 57 0.777 1.577 4.377 1.00 0.00 N ATOM 878 CA SER A 57 -0.626 1.700 4.763 1.00 0.00 C ATOM 879 C SER A 57 -0.928 3.101 5.282 1.00 0.00 C ATOM 880 O SER A 57 -2.085 3.516 5.337 1.00 0.00 O ATOM 881 CB SER A 57 -0.977 0.666 5.834 1.00 0.00 C ATOM 882 OG SER A 57 -2.339 0.771 6.215 1.00 0.00 O ATOM 0 H SER A 57 1.405 1.332 5.143 1.00 0.00 H new ATOM 0 HA SER A 57 -1.234 1.519 3.877 1.00 0.00 H new ATOM 0 HB2 SER A 57 -0.778 -0.337 5.456 1.00 0.00 H new ATOM 0 HB3 SER A 57 -0.340 0.810 6.706 1.00 0.00 H new ATOM 0 HG SER A 57 -2.797 -0.076 6.030 1.00 0.00 H new ATOM 888 N ASN A 58 0.120 3.824 5.660 1.00 0.00 N ATOM 889 CA ASN A 58 -0.032 5.180 6.175 1.00 0.00 C ATOM 890 C ASN A 58 -0.105 6.191 5.036 1.00 0.00 C ATOM 891 O ASN A 58 -0.608 7.301 5.208 1.00 0.00 O ATOM 892 CB ASN A 58 1.131 5.526 7.105 1.00 0.00 C ATOM 893 CG ASN A 58 1.227 4.581 8.287 1.00 0.00 C ATOM 894 OD1 ASN A 58 1.883 3.542 8.215 1.00 0.00 O ATOM 895 ND2 ASN A 58 0.568 4.939 9.384 1.00 0.00 N ATOM 0 H ASN A 58 1.084 3.494 5.620 1.00 0.00 H new ATOM 0 HA ASN A 58 -0.965 5.226 6.737 1.00 0.00 H new ATOM 0 HB2 ASN A 58 2.064 5.496 6.542 1.00 0.00 H new ATOM 0 HB3 ASN A 58 1.011 6.547 7.468 1.00 0.00 H new ATOM 0 HD21 ASN A 58 0.593 4.343 10.211 1.00 0.00 H new ATOM 0 HD22 ASN A 58 0.037 5.810 9.399 1.00 0.00 H new ATOM 902 N TYR A 59 0.400 5.796 3.872 1.00 0.00 N ATOM 903 CA TYR A 59 0.391 6.662 2.698 1.00 0.00 C ATOM 904 C TYR A 59 -0.830 6.386 1.830 1.00 0.00 C ATOM 905 O TYR A 59 -1.050 7.057 0.822 1.00 0.00 O ATOM 906 CB TYR A 59 1.670 6.462 1.880 1.00 0.00 C ATOM 907 CG TYR A 59 2.856 7.259 2.383 1.00 0.00 C ATOM 908 CD1 TYR A 59 3.050 7.482 3.742 1.00 0.00 C ATOM 909 CD2 TYR A 59 3.782 7.789 1.493 1.00 0.00 C ATOM 910 CE1 TYR A 59 4.131 8.211 4.198 1.00 0.00 C ATOM 911 CE2 TYR A 59 4.867 8.518 1.943 1.00 0.00 C ATOM 912 CZ TYR A 59 5.037 8.726 3.294 1.00 0.00 C ATOM 913 OH TYR A 59 6.115 9.452 3.745 1.00 0.00 O ATOM 0 H TYR A 59 0.821 4.880 3.716 1.00 0.00 H new ATOM 0 HA TYR A 59 0.345 7.696 3.040 1.00 0.00 H new ATOM 0 HB2 TYR A 59 1.929 5.403 1.884 1.00 0.00 H new ATOM 0 HB3 TYR A 59 1.473 6.738 0.844 1.00 0.00 H new ATOM 0 HD1 TYR A 59 2.344 7.079 4.453 1.00 0.00 H new ATOM 0 HD2 TYR A 59 3.652 7.629 0.433 1.00 0.00 H new ATOM 0 HE1 TYR A 59 4.266 8.377 5.257 1.00 0.00 H new ATOM 0 HE2 TYR A 59 5.578 8.923 1.238 1.00 0.00 H new ATOM 0 HH TYR A 59 6.657 9.742 2.981 1.00 0.00 H new ATOM 923 N VAL A 60 -1.620 5.393 2.226 1.00 0.00 N ATOM 924 CA VAL A 60 -2.819 5.026 1.484 1.00 0.00 C ATOM 925 C VAL A 60 -4.037 4.948 2.401 1.00 0.00 C ATOM 926 O VAL A 60 -3.936 4.511 3.549 1.00 0.00 O ATOM 927 CB VAL A 60 -2.637 3.677 0.757 1.00 0.00 C ATOM 928 CG1 VAL A 60 -1.456 3.740 -0.198 1.00 0.00 C ATOM 929 CG2 VAL A 60 -2.458 2.543 1.757 1.00 0.00 C ATOM 0 H VAL A 60 -1.450 4.828 3.058 1.00 0.00 H new ATOM 0 HA VAL A 60 -2.985 5.808 0.743 1.00 0.00 H new ATOM 0 HB VAL A 60 -3.538 3.479 0.177 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -1.343 2.780 -0.701 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -1.629 4.520 -0.939 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -0.548 3.965 0.361 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -2.332 1.602 1.221 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -1.576 2.733 2.369 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -3.338 2.480 2.397 1.00 0.00 H new ATOM 939 N ARG A 61 -5.187 5.377 1.889 1.00 0.00 N ATOM 940 CA ARG A 61 -6.426 5.352 2.660 1.00 0.00 C ATOM 941 C ARG A 61 -7.593 4.883 1.798 1.00 0.00 C ATOM 942 O ARG A 61 -7.615 5.113 0.588 1.00 0.00 O ATOM 943 CB ARG A 61 -6.727 6.734 3.244 1.00 0.00 C ATOM 944 CG ARG A 61 -5.823 7.108 4.406 1.00 0.00 C ATOM 945 CD ARG A 61 -6.249 8.418 5.047 1.00 0.00 C ATOM 946 NE ARG A 61 -5.488 8.704 6.259 1.00 0.00 N ATOM 947 CZ ARG A 61 -5.783 9.688 7.102 1.00 0.00 C ATOM 948 NH1 ARG A 61 -6.818 10.483 6.865 1.00 0.00 N ATOM 949 NH2 ARG A 61 -5.043 9.876 8.186 1.00 0.00 N ATOM 0 H ARG A 61 -5.287 5.746 0.943 1.00 0.00 H new ATOM 0 HA ARG A 61 -6.296 4.646 3.480 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -6.625 7.482 2.458 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -7.765 6.761 3.577 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -5.842 6.314 5.153 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -4.794 7.191 4.055 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -6.115 9.231 4.334 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -7.311 8.376 5.287 1.00 0.00 H new ATOM 0 HE ARG A 61 -4.683 8.115 6.471 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -7.391 10.340 6.033 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -7.041 11.237 7.515 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -4.248 9.265 8.373 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -5.269 10.631 8.833 1.00 0.00 H new ATOM 963 N GLU A 62 -8.561 4.226 2.432 1.00 0.00 N ATOM 964 CA GLU A 62 -9.731 3.705 1.731 1.00 0.00 C ATOM 965 C GLU A 62 -10.400 4.784 0.883 1.00 0.00 C ATOM 966 O GLU A 62 -10.776 5.841 1.388 1.00 0.00 O ATOM 967 CB GLU A 62 -10.734 3.133 2.733 1.00 0.00 C ATOM 968 CG GLU A 62 -11.966 2.526 2.083 1.00 0.00 C ATOM 969 CD GLU A 62 -12.988 2.053 3.100 1.00 0.00 C ATOM 970 OE1 GLU A 62 -12.776 0.977 3.697 1.00 0.00 O ATOM 971 OE2 GLU A 62 -14.000 2.758 3.297 1.00 0.00 O ATOM 0 H GLU A 62 -8.557 4.041 3.435 1.00 0.00 H new ATOM 0 HA GLU A 62 -9.394 2.912 1.064 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -10.239 2.371 3.335 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -11.046 3.925 3.414 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -12.427 3.264 1.426 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -11.666 1.686 1.457 1.00 0.00 H new ATOM 978 N VAL A 63 -10.546 4.501 -0.409 1.00 0.00 N ATOM 979 CA VAL A 63 -11.169 5.440 -1.336 1.00 0.00 C ATOM 980 C VAL A 63 -12.589 5.010 -1.690 1.00 0.00 C ATOM 981 O VAL A 63 -12.873 3.820 -1.830 1.00 0.00 O ATOM 982 CB VAL A 63 -10.343 5.571 -2.632 1.00 0.00 C ATOM 983 CG1 VAL A 63 -10.210 4.222 -3.324 1.00 0.00 C ATOM 984 CG2 VAL A 63 -10.966 6.599 -3.565 1.00 0.00 C ATOM 0 H VAL A 63 -10.241 3.627 -0.838 1.00 0.00 H new ATOM 0 HA VAL A 63 -11.205 6.407 -0.833 1.00 0.00 H new ATOM 0 HB VAL A 63 -9.344 5.916 -2.367 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -9.624 4.337 -4.236 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -9.710 3.519 -2.658 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -11.201 3.843 -3.575 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -10.368 6.676 -4.473 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -11.979 6.290 -3.823 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -10.998 7.569 -3.068 1.00 0.00 H new