USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 174 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 Single : A 12 HIS : no HD1:sc= -0.0107 X(o=-0.011,f=-0.2) USER MOD Single : A 14 HIS : no HD1:sc= -2.46! C(o=-2.5!,f=-2.6!) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc=-0.00848 X(o=-0.0085,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= -1.12 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.00689 USER MOD Single : A 32 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.182) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 110 N GLY A 9 -16.266 -0.101 0.378 1.00 0.00 N ATOM 111 CA GLY A 9 -15.457 0.324 -0.807 1.00 0.00 C ATOM 112 C GLY A 9 -14.369 1.307 -0.363 1.00 0.00 C ATOM 113 O GLY A 9 -13.201 1.123 -0.651 1.00 0.00 O ATOM 0 HA2 GLY A 9 -15.003 -0.546 -1.281 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -16.102 0.792 -1.551 1.00 0.00 H new ATOM 117 N LEU A 10 -14.746 2.346 0.345 1.00 0.00 N ATOM 118 CA LEU A 10 -13.735 3.342 0.821 1.00 0.00 C ATOM 119 C LEU A 10 -12.792 2.685 1.835 1.00 0.00 C ATOM 120 O LEU A 10 -11.599 2.913 1.816 1.00 0.00 O ATOM 121 CB LEU A 10 -14.545 4.463 1.482 1.00 0.00 C ATOM 122 CG LEU A 10 -13.943 5.822 1.110 1.00 0.00 C ATOM 123 CD1 LEU A 10 -14.979 6.923 1.349 1.00 0.00 C ATOM 124 CD2 LEU A 10 -12.709 6.091 1.976 1.00 0.00 C ATOM 0 H LEU A 10 -15.709 2.546 0.613 1.00 0.00 H new ATOM 0 HA LEU A 10 -13.117 3.723 0.008 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -15.585 4.414 1.158 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -14.542 4.337 2.565 1.00 0.00 H new ATOM 0 HG LEU A 10 -13.655 5.813 0.059 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -14.550 7.890 1.084 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -15.858 6.735 0.733 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -15.267 6.930 2.400 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -12.282 7.058 1.710 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -12.997 6.098 3.027 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -11.969 5.309 1.808 1.00 0.00 H new ATOM 136 N LEU A 11 -13.321 1.862 2.711 1.00 0.00 N ATOM 137 CA LEU A 11 -12.457 1.174 3.721 1.00 0.00 C ATOM 138 C LEU A 11 -11.423 0.293 3.006 1.00 0.00 C ATOM 139 O LEU A 11 -10.252 0.300 3.342 1.00 0.00 O ATOM 140 CB LEU A 11 -13.420 0.318 4.551 1.00 0.00 C ATOM 141 CG LEU A 11 -12.734 -0.126 5.846 1.00 0.00 C ATOM 142 CD1 LEU A 11 -13.721 -0.023 7.010 1.00 0.00 C ATOM 143 CD2 LEU A 11 -12.266 -1.577 5.704 1.00 0.00 C ATOM 0 H LEU A 11 -14.314 1.638 2.769 1.00 0.00 H new ATOM 0 HA LEU A 11 -11.903 1.875 4.345 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -14.320 0.887 4.782 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -13.733 -0.554 3.977 1.00 0.00 H new ATOM 0 HG LEU A 11 -11.876 0.517 6.039 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -13.232 -0.339 7.931 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -14.056 1.009 7.113 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -14.580 -0.665 6.817 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -11.778 -1.894 6.626 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -13.125 -2.219 5.510 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -11.562 -1.653 4.876 1.00 0.00 H new ATOM 155 N HIS A 12 -11.849 -0.454 2.015 1.00 0.00 N ATOM 156 CA HIS A 12 -10.897 -1.329 1.262 1.00 0.00 C ATOM 157 C HIS A 12 -9.926 -0.462 0.452 1.00 0.00 C ATOM 158 O HIS A 12 -8.733 -0.701 0.440 1.00 0.00 O ATOM 159 CB HIS A 12 -11.773 -2.172 0.327 1.00 0.00 C ATOM 160 CG HIS A 12 -12.245 -3.412 1.044 1.00 0.00 C ATOM 161 ND1 HIS A 12 -12.402 -3.463 2.422 1.00 0.00 N ATOM 162 CD2 HIS A 12 -12.600 -4.655 0.581 1.00 0.00 C ATOM 163 CE1 HIS A 12 -12.832 -4.699 2.736 1.00 0.00 C ATOM 164 NE2 HIS A 12 -12.969 -5.465 1.650 1.00 0.00 N ATOM 0 H HIS A 12 -12.817 -0.495 1.695 1.00 0.00 H new ATOM 0 HA HIS A 12 -10.299 -1.955 1.924 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -12.630 -1.587 -0.008 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -11.208 -2.449 -0.563 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -12.594 -4.958 -0.456 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -13.041 -5.031 3.742 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -13.278 -6.436 1.613 1.00 0.00 H new ATOM 172 N LEU A 13 -10.431 0.552 -0.215 1.00 0.00 N ATOM 173 CA LEU A 13 -9.539 1.448 -1.017 1.00 0.00 C ATOM 174 C LEU A 13 -8.550 2.169 -0.093 1.00 0.00 C ATOM 175 O LEU A 13 -7.401 2.369 -0.440 1.00 0.00 O ATOM 176 CB LEU A 13 -10.473 2.457 -1.695 1.00 0.00 C ATOM 177 CG LEU A 13 -9.796 3.016 -2.950 1.00 0.00 C ATOM 178 CD1 LEU A 13 -10.415 2.378 -4.195 1.00 0.00 C ATOM 179 CD2 LEU A 13 -9.993 4.533 -3.003 1.00 0.00 C ATOM 0 H LEU A 13 -11.421 0.796 -0.237 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.951 0.892 -1.747 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.414 1.976 -1.960 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -10.712 3.267 -1.006 1.00 0.00 H new ATOM 0 HG LEU A 13 -8.731 2.788 -2.918 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.932 2.777 -5.087 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -10.274 1.298 -4.159 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -11.481 2.604 -4.228 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.511 4.931 -3.896 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -11.059 4.761 -3.033 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.550 4.989 -2.118 1.00 0.00 H new ATOM 191 N HIS A 14 -8.990 2.553 1.084 1.00 0.00 N ATOM 192 CA HIS A 14 -8.081 3.253 2.044 1.00 0.00 C ATOM 193 C HIS A 14 -6.855 2.376 2.326 1.00 0.00 C ATOM 194 O HIS A 14 -5.736 2.778 2.084 1.00 0.00 O ATOM 195 CB HIS A 14 -8.924 3.457 3.313 1.00 0.00 C ATOM 196 CG HIS A 14 -8.041 3.863 4.465 1.00 0.00 C ATOM 197 ND1 HIS A 14 -7.908 3.081 5.602 1.00 0.00 N ATOM 198 CD2 HIS A 14 -7.248 4.965 4.673 1.00 0.00 C ATOM 199 CE1 HIS A 14 -7.064 3.718 6.435 1.00 0.00 C ATOM 200 NE2 HIS A 14 -6.632 4.870 5.918 1.00 0.00 N ATOM 0 H HIS A 14 -9.943 2.410 1.420 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.708 4.202 1.659 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.680 4.223 3.137 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.454 2.537 3.558 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -7.122 5.781 3.977 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -6.772 3.342 7.404 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -5.989 5.537 6.344 1.00 0.00 H new ATOM 208 N GLN A 15 -7.058 1.177 2.815 1.00 0.00 N ATOM 209 CA GLN A 15 -5.897 0.272 3.092 1.00 0.00 C ATOM 210 C GLN A 15 -5.115 0.010 1.799 1.00 0.00 C ATOM 211 O GLN A 15 -3.902 -0.038 1.798 1.00 0.00 O ATOM 212 CB GLN A 15 -6.512 -1.028 3.624 1.00 0.00 C ATOM 213 CG GLN A 15 -5.840 -1.410 4.946 1.00 0.00 C ATOM 214 CD GLN A 15 -6.614 -0.790 6.112 1.00 0.00 C ATOM 215 OE1 GLN A 15 -7.450 -1.435 6.713 1.00 0.00 O ATOM 216 NE2 GLN A 15 -6.372 0.445 6.461 1.00 0.00 N ATOM 0 H GLN A 15 -7.974 0.786 3.034 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.198 0.707 3.807 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.584 -0.901 3.773 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.384 -1.828 2.895 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.811 -2.495 5.051 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.807 -1.061 4.955 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.671 0.989 5.958 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -6.884 0.866 7.236 1.00 0.00 H new ATOM 225 N ASN A 16 -5.806 -0.150 0.696 1.00 0.00 N ATOM 226 CA ASN A 16 -5.116 -0.402 -0.607 1.00 0.00 C ATOM 227 C ASN A 16 -4.163 0.755 -0.947 1.00 0.00 C ATOM 228 O ASN A 16 -3.046 0.538 -1.371 1.00 0.00 O ATOM 229 CB ASN A 16 -6.244 -0.493 -1.640 1.00 0.00 C ATOM 230 CG ASN A 16 -5.683 -0.982 -2.976 1.00 0.00 C ATOM 231 OD1 ASN A 16 -5.630 -2.169 -3.228 1.00 0.00 O ATOM 232 ND2 ASN A 16 -5.257 -0.111 -3.851 1.00 0.00 N ATOM 0 H ASN A 16 -6.824 -0.117 0.643 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.509 -1.307 -0.581 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -7.018 -1.175 -1.288 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.713 0.483 -1.767 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.881 -0.428 -4.744 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -5.301 0.886 -3.641 1.00 0.00 H new ATOM 239 N ILE A 17 -4.593 1.977 -0.762 1.00 0.00 N ATOM 240 CA ILE A 17 -3.705 3.143 -1.074 1.00 0.00 C ATOM 241 C ILE A 17 -2.737 3.408 0.090 1.00 0.00 C ATOM 242 O ILE A 17 -1.599 3.788 -0.115 1.00 0.00 O ATOM 243 CB ILE A 17 -4.661 4.332 -1.271 1.00 0.00 C ATOM 244 CG1 ILE A 17 -5.419 4.173 -2.598 1.00 0.00 C ATOM 245 CG2 ILE A 17 -3.866 5.644 -1.292 1.00 0.00 C ATOM 246 CD1 ILE A 17 -4.436 4.193 -3.775 1.00 0.00 C ATOM 0 H ILE A 17 -5.519 2.220 -0.409 1.00 0.00 H new ATOM 0 HA ILE A 17 -3.090 2.967 -1.956 1.00 0.00 H new ATOM 0 HB ILE A 17 -5.373 4.355 -0.446 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -5.977 3.237 -2.597 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -6.146 4.977 -2.708 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.550 6.481 -1.432 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.335 5.763 -0.348 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -3.148 5.621 -2.112 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -4.985 4.079 -4.710 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -3.898 5.141 -3.783 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -3.726 3.373 -3.670 1.00 0.00 H new ATOM 258 N VAL A 18 -3.186 3.216 1.306 1.00 0.00 N ATOM 259 CA VAL A 18 -2.307 3.464 2.495 1.00 0.00 C ATOM 260 C VAL A 18 -1.274 2.336 2.684 1.00 0.00 C ATOM 261 O VAL A 18 -0.378 2.445 3.498 1.00 0.00 O ATOM 262 CB VAL A 18 -3.273 3.527 3.685 1.00 0.00 C ATOM 263 CG1 VAL A 18 -2.495 3.573 5.002 1.00 0.00 C ATOM 264 CG2 VAL A 18 -4.134 4.789 3.571 1.00 0.00 C ATOM 0 H VAL A 18 -4.129 2.896 1.529 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.724 4.378 2.383 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.903 2.638 3.674 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.195 3.617 5.837 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.879 2.678 5.092 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.856 4.456 5.017 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.822 4.838 4.415 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.491 5.669 3.576 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.702 4.759 2.641 1.00 0.00 H new ATOM 274 N ASP A 19 -1.384 1.262 1.944 1.00 0.00 N ATOM 275 CA ASP A 19 -0.397 0.147 2.095 1.00 0.00 C ATOM 276 C ASP A 19 0.354 -0.104 0.777 1.00 0.00 C ATOM 277 O ASP A 19 0.803 -1.203 0.514 1.00 0.00 O ATOM 278 CB ASP A 19 -1.237 -1.071 2.483 1.00 0.00 C ATOM 279 CG ASP A 19 -0.495 -1.891 3.539 1.00 0.00 C ATOM 280 OD1 ASP A 19 -0.668 -1.605 4.712 1.00 0.00 O ATOM 281 OD2 ASP A 19 0.233 -2.792 3.157 1.00 0.00 O ATOM 0 H ASP A 19 -2.110 1.108 1.245 1.00 0.00 H new ATOM 0 HA ASP A 19 0.365 0.374 2.840 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -2.204 -0.750 2.871 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -1.434 -1.685 1.604 1.00 0.00 H new ATOM 286 N VAL A 20 0.504 0.904 -0.048 1.00 0.00 N ATOM 287 CA VAL A 20 1.236 0.719 -1.343 1.00 0.00 C ATOM 288 C VAL A 20 2.282 1.821 -1.514 1.00 0.00 C ATOM 289 O VAL A 20 3.458 1.554 -1.670 1.00 0.00 O ATOM 290 CB VAL A 20 0.163 0.811 -2.433 1.00 0.00 C ATOM 291 CG1 VAL A 20 0.827 0.953 -3.807 1.00 0.00 C ATOM 292 CG2 VAL A 20 -0.686 -0.461 -2.413 1.00 0.00 C ATOM 0 H VAL A 20 0.152 1.847 0.118 1.00 0.00 H new ATOM 0 HA VAL A 20 1.767 -0.232 -1.386 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.467 1.681 -2.246 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.059 1.018 -4.577 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.436 1.857 -3.825 1.00 0.00 H new ATOM 0 HG13 VAL A 20 1.459 0.086 -3.997 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.451 -0.400 -3.187 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.050 -1.326 -2.599 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.163 -0.565 -1.439 1.00 0.00 H new ATOM 385 N LEU A 26 11.680 0.809 -1.460 1.00 0.00 N ATOM 386 CA LEU A 26 12.789 0.016 -0.842 1.00 0.00 C ATOM 387 C LEU A 26 13.663 -0.625 -1.933 1.00 0.00 C ATOM 388 O LEU A 26 14.350 -1.602 -1.694 1.00 0.00 O ATOM 389 CB LEU A 26 12.089 -1.062 -0.008 1.00 0.00 C ATOM 390 CG LEU A 26 11.689 -0.481 1.353 1.00 0.00 C ATOM 391 CD1 LEU A 26 10.283 -0.963 1.722 1.00 0.00 C ATOM 392 CD2 LEU A 26 12.683 -0.951 2.419 1.00 0.00 C ATOM 0 HA LEU A 26 13.449 0.636 -0.236 1.00 0.00 H new ATOM 0 HB2 LEU A 26 11.206 -1.426 -0.533 1.00 0.00 H new ATOM 0 HB3 LEU A 26 12.752 -1.916 0.131 1.00 0.00 H new ATOM 0 HG LEU A 26 11.698 0.608 1.299 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.999 -0.550 2.690 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.574 -0.631 0.964 1.00 0.00 H new ATOM 0 HD13 LEU A 26 10.274 -2.052 1.776 1.00 0.00 H new ATOM 0 HD21 LEU A 26 12.400 -0.539 3.387 1.00 0.00 H new ATOM 0 HD22 LEU A 26 12.673 -2.040 2.471 1.00 0.00 H new ATOM 0 HD23 LEU A 26 13.685 -0.610 2.158 1.00 0.00 H new ATOM 404 N SER A 27 13.645 -0.076 -3.126 1.00 0.00 N ATOM 405 CA SER A 27 14.472 -0.640 -4.240 1.00 0.00 C ATOM 406 C SER A 27 14.586 0.384 -5.388 1.00 0.00 C ATOM 407 O SER A 27 15.675 0.821 -5.702 1.00 0.00 O ATOM 408 CB SER A 27 13.765 -1.926 -4.712 1.00 0.00 C ATOM 409 OG SER A 27 12.468 -2.026 -4.128 1.00 0.00 O ATOM 0 H SER A 27 13.090 0.742 -3.376 1.00 0.00 H new ATOM 0 HA SER A 27 15.486 -0.863 -3.908 1.00 0.00 H new ATOM 0 HB2 SER A 27 13.682 -1.924 -5.799 1.00 0.00 H new ATOM 0 HB3 SER A 27 14.361 -2.797 -4.439 1.00 0.00 H new ATOM 0 HG SER A 27 12.032 -2.847 -4.439 1.00 0.00 H new ATOM 415 N PRO A 28 13.464 0.753 -5.978 1.00 0.00 N ATOM 416 CA PRO A 28 13.491 1.750 -7.084 1.00 0.00 C ATOM 417 C PRO A 28 13.801 3.157 -6.548 1.00 0.00 C ATOM 418 O PRO A 28 14.168 4.042 -7.295 1.00 0.00 O ATOM 419 CB PRO A 28 12.081 1.685 -7.665 1.00 0.00 C ATOM 420 CG PRO A 28 11.225 1.180 -6.548 1.00 0.00 C ATOM 421 CD PRO A 28 12.093 0.297 -5.691 1.00 0.00 C ATOM 0 HA PRO A 28 14.262 1.538 -7.825 1.00 0.00 H new ATOM 0 HB2 PRO A 28 11.748 2.666 -8.005 1.00 0.00 H new ATOM 0 HB3 PRO A 28 12.039 1.018 -8.526 1.00 0.00 H new ATOM 0 HG2 PRO A 28 10.824 2.009 -5.965 1.00 0.00 H new ATOM 0 HG3 PRO A 28 10.373 0.622 -6.937 1.00 0.00 H new ATOM 0 HD2 PRO A 28 11.850 0.405 -4.634 1.00 0.00 H new ATOM 0 HD3 PRO A 28 11.962 -0.755 -5.943 1.00 0.00 H new ATOM 429 N ALA A 29 13.656 3.365 -5.263 1.00 0.00 N ATOM 430 CA ALA A 29 13.942 4.709 -4.676 1.00 0.00 C ATOM 431 C ALA A 29 15.328 4.736 -4.010 1.00 0.00 C ATOM 432 O ALA A 29 15.831 5.789 -3.666 1.00 0.00 O ATOM 433 CB ALA A 29 12.845 4.925 -3.630 1.00 0.00 C ATOM 0 H ALA A 29 13.351 2.659 -4.593 1.00 0.00 H new ATOM 0 HA ALA A 29 13.949 5.489 -5.437 1.00 0.00 H new ATOM 0 HB1 ALA A 29 12.985 5.894 -3.151 1.00 0.00 H new ATOM 0 HB2 ALA A 29 11.869 4.897 -4.115 1.00 0.00 H new ATOM 0 HB3 ALA A 29 12.899 4.138 -2.878 1.00 0.00 H new ATOM 439 N ILE A 30 15.947 3.592 -3.820 1.00 0.00 N ATOM 440 CA ILE A 30 17.296 3.564 -3.171 1.00 0.00 C ATOM 441 C ILE A 30 18.334 2.971 -4.131 1.00 0.00 C ATOM 442 O ILE A 30 19.396 3.530 -4.334 1.00 0.00 O ATOM 443 CB ILE A 30 17.130 2.672 -1.934 1.00 0.00 C ATOM 444 CG1 ILE A 30 16.105 3.300 -0.980 1.00 0.00 C ATOM 445 CG2 ILE A 30 18.474 2.536 -1.212 1.00 0.00 C ATOM 446 CD1 ILE A 30 15.633 2.250 0.028 1.00 0.00 C ATOM 0 H ILE A 30 15.576 2.680 -4.086 1.00 0.00 H new ATOM 0 HA ILE A 30 17.645 4.562 -2.905 1.00 0.00 H new ATOM 0 HB ILE A 30 16.783 1.687 -2.247 1.00 0.00 H new ATOM 0 HG12 ILE A 30 16.550 4.146 -0.457 1.00 0.00 H new ATOM 0 HG13 ILE A 30 15.256 3.685 -1.544 1.00 0.00 H new ATOM 0 HG21 ILE A 30 18.353 1.902 -0.334 1.00 0.00 H new ATOM 0 HG22 ILE A 30 19.205 2.088 -1.885 1.00 0.00 H new ATOM 0 HG23 ILE A 30 18.822 3.521 -0.903 1.00 0.00 H new ATOM 0 HD11 ILE A 30 14.905 2.697 0.705 1.00 0.00 H new ATOM 0 HD12 ILE A 30 15.171 1.418 -0.503 1.00 0.00 H new ATOM 0 HD13 ILE A 30 16.486 1.886 0.601 1.00 0.00 H new ATOM 458 N THR A 31 18.030 1.843 -4.719 1.00 0.00 N ATOM 459 CA THR A 31 18.990 1.195 -5.669 1.00 0.00 C ATOM 460 C THR A 31 19.101 2.014 -6.964 1.00 0.00 C ATOM 461 O THR A 31 20.143 2.045 -7.591 1.00 0.00 O ATOM 462 CB THR A 31 18.412 -0.198 -5.962 1.00 0.00 C ATOM 463 OG1 THR A 31 17.847 -0.749 -4.775 1.00 0.00 O ATOM 464 CG2 THR A 31 19.526 -1.116 -6.472 1.00 0.00 C ATOM 0 H THR A 31 17.154 1.338 -4.583 1.00 0.00 H new ATOM 0 HA THR A 31 19.992 1.132 -5.245 1.00 0.00 H new ATOM 0 HB THR A 31 17.634 -0.111 -6.721 1.00 0.00 H new ATOM 0 HG1 THR A 31 17.479 -1.636 -4.969 1.00 0.00 H new ATOM 0 HG21 THR A 31 19.116 -2.104 -6.680 1.00 0.00 H new ATOM 0 HG22 THR A 31 19.951 -0.700 -7.385 1.00 0.00 H new ATOM 0 HG23 THR A 31 20.305 -1.198 -5.714 1.00 0.00 H new ATOM 472 N LYS A 32 18.044 2.683 -7.365 1.00 0.00 N ATOM 473 CA LYS A 32 18.109 3.502 -8.618 1.00 0.00 C ATOM 474 C LYS A 32 18.614 4.923 -8.316 1.00 0.00 C ATOM 475 O LYS A 32 18.633 5.773 -9.186 1.00 0.00 O ATOM 476 CB LYS A 32 16.673 3.544 -9.150 1.00 0.00 C ATOM 477 CG LYS A 32 16.238 2.141 -9.587 1.00 0.00 C ATOM 478 CD LYS A 32 16.542 1.947 -11.075 1.00 0.00 C ATOM 479 CE LYS A 32 16.706 0.453 -11.381 1.00 0.00 C ATOM 480 NZ LYS A 32 15.350 -0.142 -11.196 1.00 0.00 N ATOM 0 H LYS A 32 17.146 2.697 -6.882 1.00 0.00 H new ATOM 0 HA LYS A 32 18.800 3.073 -9.344 1.00 0.00 H new ATOM 0 HB2 LYS A 32 16.001 3.919 -8.378 1.00 0.00 H new ATOM 0 HB3 LYS A 32 16.608 4.233 -9.992 1.00 0.00 H new ATOM 0 HG2 LYS A 32 16.761 1.388 -8.998 1.00 0.00 H new ATOM 0 HG3 LYS A 32 15.172 2.006 -9.403 1.00 0.00 H new ATOM 0 HD2 LYS A 32 15.736 2.365 -11.678 1.00 0.00 H new ATOM 0 HD3 LYS A 32 17.452 2.485 -11.343 1.00 0.00 H new ATOM 0 HE2 LYS A 32 17.067 0.298 -12.398 1.00 0.00 H new ATOM 0 HE3 LYS A 32 17.432 -0.008 -10.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 15.320 -1.082 -11.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 15.146 -0.233 -10.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 14.638 0.473 -11.638 1.00 0.00 H new ATOM 494 N TYR A 33 19.025 5.186 -7.096 1.00 0.00 N ATOM 495 CA TYR A 33 19.531 6.547 -6.747 1.00 0.00 C ATOM 496 C TYR A 33 21.062 6.534 -6.665 1.00 0.00 C ATOM 497 O TYR A 33 21.719 7.444 -7.131 1.00 0.00 O ATOM 498 CB TYR A 33 18.914 6.869 -5.381 1.00 0.00 C ATOM 499 CG TYR A 33 17.728 7.786 -5.572 1.00 0.00 C ATOM 500 CD1 TYR A 33 16.549 7.297 -6.147 1.00 0.00 C ATOM 501 CD2 TYR A 33 17.811 9.126 -5.176 1.00 0.00 C ATOM 502 CE1 TYR A 33 15.452 8.148 -6.326 1.00 0.00 C ATOM 503 CE2 TYR A 33 16.715 9.977 -5.356 1.00 0.00 C ATOM 504 CZ TYR A 33 15.536 9.489 -5.931 1.00 0.00 C ATOM 505 OH TYR A 33 14.457 10.329 -6.111 1.00 0.00 O ATOM 0 H TYR A 33 19.030 4.514 -6.329 1.00 0.00 H new ATOM 0 HA TYR A 33 19.261 7.293 -7.494 1.00 0.00 H new ATOM 0 HB2 TYR A 33 18.602 5.950 -4.885 1.00 0.00 H new ATOM 0 HB3 TYR A 33 19.655 7.343 -4.737 1.00 0.00 H new ATOM 0 HD1 TYR A 33 16.486 6.263 -6.453 1.00 0.00 H new ATOM 0 HD2 TYR A 33 18.720 9.503 -4.732 1.00 0.00 H new ATOM 0 HE1 TYR A 33 14.542 7.771 -6.768 1.00 0.00 H new ATOM 0 HE2 TYR A 33 16.779 11.011 -5.051 1.00 0.00 H new ATOM 0 HH TYR A 33 14.681 11.225 -5.782 1.00 0.00 H new ATOM 515 N VAL A 34 21.633 5.503 -6.088 1.00 0.00 N ATOM 516 CA VAL A 34 23.124 5.427 -5.988 1.00 0.00 C ATOM 517 C VAL A 34 23.686 4.728 -7.237 1.00 0.00 C ATOM 518 O VAL A 34 24.415 3.757 -7.149 1.00 0.00 O ATOM 519 CB VAL A 34 23.409 4.607 -4.718 1.00 0.00 C ATOM 520 CG1 VAL A 34 24.903 4.677 -4.385 1.00 0.00 C ATOM 521 CG2 VAL A 34 22.608 5.174 -3.541 1.00 0.00 C ATOM 0 H VAL A 34 21.131 4.713 -5.683 1.00 0.00 H new ATOM 0 HA VAL A 34 23.592 6.410 -5.932 1.00 0.00 H new ATOM 0 HB VAL A 34 23.117 3.571 -4.892 1.00 0.00 H new ATOM 0 HG11 VAL A 34 25.103 4.095 -3.485 1.00 0.00 H new ATOM 0 HG12 VAL A 34 25.480 4.270 -5.215 1.00 0.00 H new ATOM 0 HG13 VAL A 34 25.190 5.715 -4.217 1.00 0.00 H new ATOM 0 HG21 VAL A 34 22.814 4.589 -2.645 1.00 0.00 H new ATOM 0 HG22 VAL A 34 22.896 6.211 -3.371 1.00 0.00 H new ATOM 0 HG23 VAL A 34 21.543 5.126 -3.769 1.00 0.00 H new