USER MOD reduce.3.24.130724 H: found=0, std=0, add=441, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 441 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 38 SER OG : rot 114:sc= 1.13 USER MOD Set 1.2: A 40 SER OG : rot 180:sc= 1.12 USER MOD Set 2.1: A 34 SER OG : rot -170:sc= 0.52 USER MOD Set 2.2: A 36 ASN :FLIP amide:sc= -0.0268 F(o=-0.67,f=0.49) USER MOD Set 3.1: A 18 ASN : amide:sc= -2.47 K(o=-2.4,f=-6!) USER MOD Set 3.2: A 90 THR OG1 : rot 180:sc= 0.0216 USER MOD Single : A 16 MET CE :methyl 163:sc=-0.00617 (180deg=-0.414) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 HIS : no HD1:sc= -0.238 K(o=-0.24,f=-3.7!) USER MOD Single : A 69 TYR OH : rot 30:sc= 0 USER MOD Single : A 70 GLN : amide:sc= -0.168 K(o=-0.17,f=-1.8!) USER MOD Single : A 75 HIS : no HD1:sc= 0 X(o=0,f=-0.0032) USER MOD Single : A 77 ASN : amide:sc= -0.403 K(o=-0.4,f=-2.5!) USER MOD Single : A 79 THR OG1 : rot 180:sc= 0 USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 89 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 THR OG1 : rot 180:sc= 0 USER MOD Single : A 93 MET CE :methyl 151:sc= -4.54! (180deg=-6.48!) USER MOD Single : A 94 HIS :FLIP no HD1:sc= -1.16 F(o=-1.8!,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 122 N VAL A 12 -13.714 -9.680 -0.306 1.00 0.00 N ATOM 123 CA VAL A 12 -12.349 -10.011 -0.677 1.00 0.00 C ATOM 124 C VAL A 12 -12.069 -11.473 -0.323 1.00 0.00 C ATOM 125 O VAL A 12 -12.453 -11.941 0.748 1.00 0.00 O ATOM 126 CB VAL A 12 -11.375 -9.037 -0.010 1.00 0.00 C ATOM 127 CG1 VAL A 12 -9.925 -9.446 -0.273 1.00 0.00 C ATOM 128 CG2 VAL A 12 -11.632 -7.602 -0.473 1.00 0.00 C ATOM 0 HA VAL A 12 -12.209 -9.905 -1.753 1.00 0.00 H new ATOM 0 HB VAL A 12 -11.545 -9.078 1.066 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -9.253 -8.737 0.212 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -9.750 -10.444 0.128 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -9.737 -9.448 -1.347 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -10.927 -6.930 0.016 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -11.503 -7.540 -1.554 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -12.650 -7.312 -0.212 1.00 0.00 H new ATOM 138 N PRO A 13 -11.384 -12.172 -1.267 1.00 0.00 N ATOM 139 CA PRO A 13 -11.047 -13.571 -1.066 1.00 0.00 C ATOM 140 C PRO A 13 -9.896 -13.720 -0.070 1.00 0.00 C ATOM 141 O PRO A 13 -9.441 -12.736 0.511 1.00 0.00 O ATOM 142 CB PRO A 13 -10.707 -14.097 -2.450 1.00 0.00 C ATOM 143 CG PRO A 13 -10.414 -12.872 -3.302 1.00 0.00 C ATOM 144 CD PRO A 13 -10.913 -11.650 -2.547 1.00 0.00 C ATOM 0 HA PRO A 13 -11.866 -14.142 -0.628 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -9.845 -14.763 -2.414 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -11.536 -14.671 -2.864 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.345 -12.790 -3.498 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -10.910 -12.952 -4.269 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -10.117 -10.918 -2.408 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -11.715 -11.149 -3.090 1.00 0.00 H new ATOM 152 N ALA A 14 -9.457 -14.959 0.097 1.00 0.00 N ATOM 153 CA ALA A 14 -8.367 -15.250 1.013 1.00 0.00 C ATOM 154 C ALA A 14 -7.099 -15.549 0.211 1.00 0.00 C ATOM 155 O ALA A 14 -6.071 -15.913 0.780 1.00 0.00 O ATOM 156 CB ALA A 14 -8.765 -16.409 1.929 1.00 0.00 C ATOM 0 H ALA A 14 -9.836 -15.773 -0.387 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.160 -14.389 1.649 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -7.947 -16.627 2.616 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -9.653 -16.135 2.498 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -8.978 -17.292 1.327 1.00 0.00 H new ATOM 162 N ASP A 15 -7.213 -15.385 -1.099 1.00 0.00 N ATOM 163 CA ASP A 15 -6.089 -15.634 -1.985 1.00 0.00 C ATOM 164 C ASP A 15 -5.513 -14.298 -2.459 1.00 0.00 C ATOM 165 O ASP A 15 -4.350 -14.223 -2.851 1.00 0.00 O ATOM 166 CB ASP A 15 -6.525 -16.425 -3.220 1.00 0.00 C ATOM 167 CG ASP A 15 -5.536 -17.496 -3.684 1.00 0.00 C ATOM 168 OD1 ASP A 15 -5.165 -18.333 -2.833 1.00 0.00 O ATOM 169 OD2 ASP A 15 -5.173 -17.453 -4.880 1.00 0.00 O ATOM 0 H ASP A 15 -8.067 -15.083 -1.568 1.00 0.00 H new ATOM 0 HA ASP A 15 -5.346 -16.209 -1.433 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -7.482 -16.903 -3.008 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -6.692 -15.727 -4.040 1.00 0.00 H new ATOM 174 N MET A 16 -6.355 -13.275 -2.406 1.00 0.00 N ATOM 175 CA MET A 16 -5.945 -11.946 -2.825 1.00 0.00 C ATOM 176 C MET A 16 -5.874 -10.992 -1.631 1.00 0.00 C ATOM 177 O MET A 16 -6.472 -11.253 -0.588 1.00 0.00 O ATOM 178 CB MET A 16 -6.940 -11.404 -3.853 1.00 0.00 C ATOM 179 CG MET A 16 -7.020 -12.322 -5.075 1.00 0.00 C ATOM 180 SD MET A 16 -7.379 -11.362 -6.536 1.00 0.00 S ATOM 181 CE MET A 16 -5.765 -10.671 -6.858 1.00 0.00 C ATOM 0 H MET A 16 -7.319 -13.341 -2.079 1.00 0.00 H new ATOM 0 HA MET A 16 -4.952 -12.016 -3.270 1.00 0.00 H new ATOM 0 HB2 MET A 16 -7.926 -11.312 -3.397 1.00 0.00 H new ATOM 0 HB3 MET A 16 -6.639 -10.404 -4.164 1.00 0.00 H new ATOM 0 HG2 MET A 16 -6.078 -12.855 -5.202 1.00 0.00 H new ATOM 0 HG3 MET A 16 -7.794 -13.075 -4.925 1.00 0.00 H new ATOM 0 HE1 MET A 16 -5.727 -10.298 -7.881 1.00 0.00 H new ATOM 0 HE2 MET A 16 -5.575 -9.851 -6.165 1.00 0.00 H new ATOM 0 HE3 MET A 16 -5.006 -11.442 -6.724 1.00 0.00 H new ATOM 191 N ILE A 17 -5.139 -9.907 -1.823 1.00 0.00 N ATOM 192 CA ILE A 17 -4.983 -8.913 -0.775 1.00 0.00 C ATOM 193 C ILE A 17 -5.597 -7.590 -1.237 1.00 0.00 C ATOM 194 O ILE A 17 -5.209 -7.049 -2.271 1.00 0.00 O ATOM 195 CB ILE A 17 -3.514 -8.798 -0.361 1.00 0.00 C ATOM 196 CG1 ILE A 17 -2.938 -10.168 0.001 1.00 0.00 C ATOM 197 CG2 ILE A 17 -3.343 -7.786 0.774 1.00 0.00 C ATOM 198 CD1 ILE A 17 -1.559 -10.368 -0.632 1.00 0.00 C ATOM 0 H ILE A 17 -4.645 -9.694 -2.689 1.00 0.00 H new ATOM 0 HA ILE A 17 -5.521 -9.218 0.123 1.00 0.00 H new ATOM 0 HB ILE A 17 -2.946 -8.425 -1.214 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -2.861 -10.259 1.084 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.615 -10.952 -0.338 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -2.290 -7.723 1.050 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.691 -6.807 0.444 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -3.926 -8.106 1.638 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -1.172 -11.350 -0.359 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -1.643 -10.300 -1.717 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -0.878 -9.597 -0.272 1.00 0.00 H new ATOM 210 N ASN A 18 -6.545 -7.107 -0.448 1.00 0.00 N ATOM 211 CA ASN A 18 -7.217 -5.858 -0.763 1.00 0.00 C ATOM 212 C ASN A 18 -6.331 -4.686 -0.335 1.00 0.00 C ATOM 213 O ASN A 18 -5.915 -4.607 0.820 1.00 0.00 O ATOM 214 CB ASN A 18 -8.546 -5.743 -0.014 1.00 0.00 C ATOM 215 CG ASN A 18 -9.600 -5.043 -0.874 1.00 0.00 C ATOM 216 OD1 ASN A 18 -9.675 -5.222 -2.079 1.00 0.00 O ATOM 217 ND2 ASN A 18 -10.408 -4.238 -0.190 1.00 0.00 N ATOM 0 H ASN A 18 -6.864 -7.558 0.409 1.00 0.00 H new ATOM 0 HA ASN A 18 -7.405 -5.838 -1.836 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -8.899 -6.736 0.263 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -8.399 -5.187 0.912 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -11.145 -3.725 -0.673 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -10.290 -4.134 0.818 1.00 0.00 H new ATOM 224 N LEU A 19 -6.068 -3.805 -1.289 1.00 0.00 N ATOM 225 CA LEU A 19 -5.240 -2.641 -1.025 1.00 0.00 C ATOM 226 C LEU A 19 -6.059 -1.372 -1.268 1.00 0.00 C ATOM 227 O LEU A 19 -6.739 -1.252 -2.286 1.00 0.00 O ATOM 228 CB LEU A 19 -3.949 -2.705 -1.844 1.00 0.00 C ATOM 229 CG LEU A 19 -2.825 -3.563 -1.258 1.00 0.00 C ATOM 230 CD1 LEU A 19 -2.018 -2.776 -0.224 1.00 0.00 C ATOM 231 CD2 LEU A 19 -3.375 -4.869 -0.683 1.00 0.00 C ATOM 0 H LEU A 19 -6.414 -3.874 -2.246 1.00 0.00 H new ATOM 0 HA LEU A 19 -4.928 -2.625 0.019 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.190 -3.086 -2.836 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.574 -1.690 -1.974 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.142 -3.830 -2.065 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.226 -3.408 0.177 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.577 -1.899 -0.697 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.675 -2.460 0.586 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.556 -5.460 -0.273 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.092 -4.645 0.107 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.870 -5.434 -1.473 1.00 0.00 H new ATOM 243 N ARG A 20 -5.967 -0.455 -0.315 1.00 0.00 N ATOM 244 CA ARG A 20 -6.691 0.801 -0.412 1.00 0.00 C ATOM 245 C ARG A 20 -5.775 1.901 -0.952 1.00 0.00 C ATOM 246 O ARG A 20 -4.881 2.370 -0.249 1.00 0.00 O ATOM 247 CB ARG A 20 -7.240 1.227 0.951 1.00 0.00 C ATOM 248 CG ARG A 20 -8.362 2.255 0.793 1.00 0.00 C ATOM 249 CD ARG A 20 -9.261 2.281 2.031 1.00 0.00 C ATOM 250 NE ARG A 20 -10.632 1.858 1.669 1.00 0.00 N ATOM 251 CZ ARG A 20 -11.660 1.825 2.529 1.00 0.00 C ATOM 252 NH1 ARG A 20 -11.477 2.189 3.805 1.00 0.00 N ATOM 253 NH2 ARG A 20 -12.870 1.427 2.112 1.00 0.00 N ATOM 0 H ARG A 20 -5.402 -0.557 0.528 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.526 0.651 -1.096 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.614 0.354 1.485 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.437 1.650 1.555 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -7.934 3.244 0.630 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.957 2.016 -0.088 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.858 1.619 2.798 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.281 3.285 2.455 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.806 1.574 0.705 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -10.556 2.491 4.122 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -12.259 2.164 4.460 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -13.009 1.149 1.140 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -13.652 1.402 2.766 1.00 0.00 H new ATOM 267 N LEU A 21 -6.029 2.281 -2.195 1.00 0.00 N ATOM 268 CA LEU A 21 -5.239 3.318 -2.837 1.00 0.00 C ATOM 269 C LEU A 21 -5.871 4.683 -2.557 1.00 0.00 C ATOM 270 O LEU A 21 -6.981 4.961 -3.010 1.00 0.00 O ATOM 271 CB LEU A 21 -5.066 3.014 -4.327 1.00 0.00 C ATOM 272 CG LEU A 21 -4.045 1.929 -4.676 1.00 0.00 C ATOM 273 CD1 LEU A 21 -2.624 2.495 -4.681 1.00 0.00 C ATOM 274 CD2 LEU A 21 -4.180 0.727 -3.738 1.00 0.00 C ATOM 0 H LEU A 21 -6.771 1.889 -2.775 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.232 3.342 -2.421 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -6.034 2.718 -4.732 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -4.776 3.934 -4.834 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.254 1.575 -5.685 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.918 1.703 -4.932 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.553 3.293 -5.420 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.387 2.893 -3.694 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.443 -0.029 -4.008 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.012 1.047 -2.710 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -5.181 0.306 -3.828 1.00 0.00 H new ATOM 286 N ILE A 22 -5.138 5.497 -1.813 1.00 0.00 N ATOM 287 CA ILE A 22 -5.614 6.826 -1.467 1.00 0.00 C ATOM 288 C ILE A 22 -4.884 7.863 -2.323 1.00 0.00 C ATOM 289 O ILE A 22 -3.655 7.911 -2.333 1.00 0.00 O ATOM 290 CB ILE A 22 -5.481 7.068 0.038 1.00 0.00 C ATOM 291 CG1 ILE A 22 -5.978 5.860 0.834 1.00 0.00 C ATOM 292 CG2 ILE A 22 -6.192 8.358 0.451 1.00 0.00 C ATOM 293 CD1 ILE A 22 -5.717 6.043 2.330 1.00 0.00 C ATOM 0 H ILE A 22 -4.218 5.263 -1.440 1.00 0.00 H new ATOM 0 HA ILE A 22 -6.677 6.920 -1.689 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.424 7.194 0.271 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.045 5.721 0.662 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -5.478 4.958 0.482 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.082 8.506 1.525 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.751 9.202 -0.079 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -7.251 8.286 0.201 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.080 5.170 2.872 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.647 6.157 2.501 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.238 6.932 2.684 1.00 0.00 H new ATOM 416 N GLU A 30 -10.376 0.816 -3.420 1.00 0.00 N ATOM 417 CA GLU A 30 -9.906 -0.488 -2.983 1.00 0.00 C ATOM 418 C GLU A 30 -9.559 -1.359 -4.192 1.00 0.00 C ATOM 419 O GLU A 30 -10.351 -1.477 -5.125 1.00 0.00 O ATOM 420 CB GLU A 30 -10.943 -1.175 -2.092 1.00 0.00 C ATOM 421 CG GLU A 30 -12.341 -1.082 -2.707 1.00 0.00 C ATOM 422 CD GLU A 30 -13.089 -2.411 -2.572 1.00 0.00 C ATOM 423 OE1 GLU A 30 -13.758 -2.582 -1.531 1.00 0.00 O ATOM 424 OE2 GLU A 30 -12.974 -3.225 -3.514 1.00 0.00 O ATOM 0 HA GLU A 30 -9.003 -0.347 -2.390 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -10.672 -2.221 -1.953 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -10.944 -0.712 -1.105 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -12.907 -0.291 -2.215 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -12.262 -0.810 -3.760 1.00 0.00 H new ATOM 431 N PHE A 31 -8.373 -1.947 -4.136 1.00 0.00 N ATOM 432 CA PHE A 31 -7.911 -2.804 -5.215 1.00 0.00 C ATOM 433 C PHE A 31 -7.572 -4.203 -4.697 1.00 0.00 C ATOM 434 O PHE A 31 -7.693 -4.473 -3.503 1.00 0.00 O ATOM 435 CB PHE A 31 -6.643 -2.163 -5.783 1.00 0.00 C ATOM 436 CG PHE A 31 -6.907 -0.951 -6.678 1.00 0.00 C ATOM 437 CD1 PHE A 31 -7.239 -1.130 -7.985 1.00 0.00 C ATOM 438 CD2 PHE A 31 -6.808 0.306 -6.168 1.00 0.00 C ATOM 439 CE1 PHE A 31 -7.484 -0.004 -8.816 1.00 0.00 C ATOM 440 CE2 PHE A 31 -7.053 1.431 -6.999 1.00 0.00 C ATOM 441 CZ PHE A 31 -7.386 1.252 -8.305 1.00 0.00 C ATOM 0 H PHE A 31 -7.718 -1.847 -3.360 1.00 0.00 H new ATOM 0 HA PHE A 31 -8.690 -2.904 -5.970 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -6.000 -1.859 -4.957 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -6.094 -2.912 -6.355 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -7.316 -2.128 -8.391 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -6.543 0.448 -5.131 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -7.748 -0.146 -9.854 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -6.975 2.429 -6.594 1.00 0.00 H new ATOM 0 HZ PHE A 31 -7.573 2.108 -8.937 1.00 0.00 H new ATOM 451 N LEU A 32 -7.155 -5.056 -5.620 1.00 0.00 N ATOM 452 CA LEU A 32 -6.798 -6.421 -5.272 1.00 0.00 C ATOM 453 C LEU A 32 -5.458 -6.775 -5.921 1.00 0.00 C ATOM 454 O LEU A 32 -5.225 -6.454 -7.085 1.00 0.00 O ATOM 455 CB LEU A 32 -7.931 -7.382 -5.638 1.00 0.00 C ATOM 456 CG LEU A 32 -9.085 -7.470 -4.637 1.00 0.00 C ATOM 457 CD1 LEU A 32 -10.436 -7.415 -5.352 1.00 0.00 C ATOM 458 CD2 LEU A 32 -8.952 -8.713 -3.755 1.00 0.00 C ATOM 0 H LEU A 32 -7.056 -4.829 -6.609 1.00 0.00 H new ATOM 0 HA LEU A 32 -6.666 -6.516 -4.194 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -8.337 -7.083 -6.605 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -7.509 -8.379 -5.764 1.00 0.00 H new ATOM 0 HG LEU A 32 -9.034 -6.602 -3.979 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -11.239 -7.479 -4.618 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -10.520 -6.476 -5.900 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -10.513 -8.250 -6.048 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -9.785 -8.752 -3.053 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -8.963 -9.606 -4.380 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -8.013 -8.669 -3.203 1.00 0.00 H new ATOM 470 N PHE A 33 -4.614 -7.432 -5.140 1.00 0.00 N ATOM 471 CA PHE A 33 -3.304 -7.833 -5.625 1.00 0.00 C ATOM 472 C PHE A 33 -2.947 -9.240 -5.140 1.00 0.00 C ATOM 473 O PHE A 33 -3.692 -9.843 -4.370 1.00 0.00 O ATOM 474 CB PHE A 33 -2.292 -6.838 -5.054 1.00 0.00 C ATOM 475 CG PHE A 33 -2.480 -5.404 -5.553 1.00 0.00 C ATOM 476 CD1 PHE A 33 -2.262 -5.105 -6.862 1.00 0.00 C ATOM 477 CD2 PHE A 33 -2.864 -4.428 -4.687 1.00 0.00 C ATOM 478 CE1 PHE A 33 -2.437 -3.774 -7.325 1.00 0.00 C ATOM 479 CE2 PHE A 33 -3.039 -3.097 -5.150 1.00 0.00 C ATOM 480 CZ PHE A 33 -2.821 -2.798 -6.459 1.00 0.00 C ATOM 0 H PHE A 33 -4.811 -7.697 -4.175 1.00 0.00 H new ATOM 0 HA PHE A 33 -3.297 -7.840 -6.715 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -2.364 -6.846 -3.966 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -1.286 -7.172 -5.309 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -1.956 -5.880 -7.549 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -3.036 -4.665 -3.647 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -2.265 -3.537 -8.365 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -3.345 -2.322 -4.463 1.00 0.00 H new ATOM 0 HZ PHE A 33 -2.953 -1.785 -6.811 1.00 0.00 H new ATOM 490 N SER A 34 -1.807 -9.722 -5.612 1.00 0.00 N ATOM 491 CA SER A 34 -1.342 -11.047 -5.237 1.00 0.00 C ATOM 492 C SER A 34 -0.069 -10.936 -4.395 1.00 0.00 C ATOM 493 O SER A 34 0.604 -9.907 -4.414 1.00 0.00 O ATOM 494 CB SER A 34 -1.087 -11.912 -6.473 1.00 0.00 C ATOM 495 OG SER A 34 0.102 -12.687 -6.346 1.00 0.00 O ATOM 0 H SER A 34 -1.191 -9.219 -6.251 1.00 0.00 H new ATOM 0 HA SER A 34 -2.121 -11.528 -4.645 1.00 0.00 H new ATOM 0 HB2 SER A 34 -1.937 -12.576 -6.633 1.00 0.00 H new ATOM 0 HB3 SER A 34 -1.011 -11.273 -7.353 1.00 0.00 H new ATOM 0 HG SER A 34 0.316 -13.102 -7.208 1.00 0.00 H new ATOM 501 N PRO A 35 0.229 -12.038 -3.656 1.00 0.00 N ATOM 502 CA PRO A 35 1.409 -12.074 -2.809 1.00 0.00 C ATOM 503 C PRO A 35 2.679 -12.247 -3.644 1.00 0.00 C ATOM 504 O PRO A 35 3.788 -12.174 -3.117 1.00 0.00 O ATOM 505 CB PRO A 35 1.168 -13.227 -1.848 1.00 0.00 C ATOM 506 CG PRO A 35 0.086 -14.083 -2.487 1.00 0.00 C ATOM 507 CD PRO A 35 -0.546 -13.275 -3.609 1.00 0.00 C ATOM 0 HA PRO A 35 1.563 -11.143 -2.263 1.00 0.00 H new ATOM 0 HB2 PRO A 35 2.080 -13.803 -1.692 1.00 0.00 H new ATOM 0 HB3 PRO A 35 0.851 -12.862 -0.871 1.00 0.00 H new ATOM 0 HG2 PRO A 35 0.511 -15.008 -2.876 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -0.665 -14.363 -1.748 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -0.497 -13.809 -4.558 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -1.599 -13.076 -3.409 1.00 0.00 H new ATOM 515 N ASN A 36 2.474 -12.474 -4.934 1.00 0.00 N ATOM 516 CA ASN A 36 3.589 -12.659 -5.847 1.00 0.00 C ATOM 517 C ASN A 36 3.854 -11.349 -6.593 1.00 0.00 C ATOM 518 O ASN A 36 4.968 -11.108 -7.056 1.00 0.00 O ATOM 519 CB ASN A 36 3.278 -13.739 -6.885 1.00 0.00 C ATOM 520 CG ASN A 36 2.644 -14.965 -6.226 1.00 0.00 C ATOM 521 OD1 ASN A 36 3.465 -16.005 -6.114 1.00 0.00 O flip ATOM 522 ND2 ASN A 36 1.485 -14.967 -5.845 1.00 0.00 N flip ATOM 0 H ASN A 36 1.553 -12.534 -5.368 1.00 0.00 H new ATOM 0 HA ASN A 36 4.458 -12.961 -5.262 1.00 0.00 H new ATOM 0 HB2 ASN A 36 2.603 -13.338 -7.641 1.00 0.00 H new ATOM 0 HB3 ASN A 36 4.195 -14.030 -7.398 1.00 0.00 H new ATOM 0 HD21 ASN A 36 0.908 -14.134 -5.961 1.00 0.00 H new ATOM 0 HD22 ASN A 36 1.093 -15.802 -5.410 1.00 0.00 H new ATOM 529 N ASP A 37 2.811 -10.537 -6.686 1.00 0.00 N ATOM 530 CA ASP A 37 2.917 -9.258 -7.367 1.00 0.00 C ATOM 531 C ASP A 37 3.850 -8.339 -6.576 1.00 0.00 C ATOM 532 O ASP A 37 3.917 -8.423 -5.351 1.00 0.00 O ATOM 533 CB ASP A 37 1.553 -8.573 -7.467 1.00 0.00 C ATOM 534 CG ASP A 37 0.605 -9.169 -8.510 1.00 0.00 C ATOM 535 OD1 ASP A 37 1.117 -9.877 -9.404 1.00 0.00 O ATOM 536 OD2 ASP A 37 -0.610 -8.903 -8.390 1.00 0.00 O ATOM 0 H ASP A 37 1.889 -10.740 -6.301 1.00 0.00 H new ATOM 0 HA ASP A 37 3.304 -9.441 -8.370 1.00 0.00 H new ATOM 0 HB2 ASP A 37 1.069 -8.616 -6.491 1.00 0.00 H new ATOM 0 HB3 ASP A 37 1.708 -7.519 -7.699 1.00 0.00 H new ATOM 541 N SER A 38 4.548 -7.484 -7.309 1.00 0.00 N ATOM 542 CA SER A 38 5.474 -6.550 -6.691 1.00 0.00 C ATOM 543 C SER A 38 4.842 -5.159 -6.614 1.00 0.00 C ATOM 544 O SER A 38 3.793 -4.916 -7.208 1.00 0.00 O ATOM 545 CB SER A 38 6.793 -6.491 -7.464 1.00 0.00 C ATOM 546 OG SER A 38 6.624 -5.947 -8.770 1.00 0.00 O ATOM 0 H SER A 38 4.491 -7.418 -8.325 1.00 0.00 H new ATOM 0 HA SER A 38 5.690 -6.900 -5.682 1.00 0.00 H new ATOM 0 HB2 SER A 38 7.511 -5.886 -6.910 1.00 0.00 H new ATOM 0 HB3 SER A 38 7.213 -7.494 -7.541 1.00 0.00 H new ATOM 0 HG SER A 38 7.094 -5.089 -8.831 1.00 0.00 H new ATOM 552 N ALA A 39 5.507 -4.282 -5.876 1.00 0.00 N ATOM 553 CA ALA A 39 5.023 -2.922 -5.714 1.00 0.00 C ATOM 554 C ALA A 39 4.939 -2.247 -7.085 1.00 0.00 C ATOM 555 O ALA A 39 3.951 -1.582 -7.393 1.00 0.00 O ATOM 556 CB ALA A 39 5.938 -2.166 -4.748 1.00 0.00 C ATOM 0 H ALA A 39 6.377 -4.487 -5.384 1.00 0.00 H new ATOM 0 HA ALA A 39 4.021 -2.921 -5.284 1.00 0.00 H new ATOM 0 HB1 ALA A 39 5.575 -1.145 -4.626 1.00 0.00 H new ATOM 0 HB2 ALA A 39 5.940 -2.668 -3.781 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.952 -2.145 -5.148 1.00 0.00 H new ATOM 562 N SER A 40 5.988 -2.443 -7.870 1.00 0.00 N ATOM 563 CA SER A 40 6.045 -1.862 -9.201 1.00 0.00 C ATOM 564 C SER A 40 4.783 -2.228 -9.986 1.00 0.00 C ATOM 565 O SER A 40 4.273 -1.420 -10.760 1.00 0.00 O ATOM 566 CB SER A 40 7.292 -2.330 -9.953 1.00 0.00 C ATOM 567 OG SER A 40 7.544 -3.719 -9.758 1.00 0.00 O ATOM 0 H SER A 40 6.805 -2.996 -7.610 1.00 0.00 H new ATOM 0 HA SER A 40 6.101 -0.778 -9.099 1.00 0.00 H new ATOM 0 HB2 SER A 40 7.170 -2.130 -11.017 1.00 0.00 H new ATOM 0 HB3 SER A 40 8.155 -1.755 -9.618 1.00 0.00 H new ATOM 0 HG SER A 40 8.347 -3.979 -10.255 1.00 0.00 H new ATOM 573 N ASP A 41 4.317 -3.448 -9.760 1.00 0.00 N ATOM 574 CA ASP A 41 3.125 -3.930 -10.436 1.00 0.00 C ATOM 575 C ASP A 41 1.903 -3.178 -9.907 1.00 0.00 C ATOM 576 O ASP A 41 1.043 -2.761 -10.681 1.00 0.00 O ATOM 577 CB ASP A 41 2.911 -5.423 -10.176 1.00 0.00 C ATOM 578 CG ASP A 41 3.378 -6.349 -11.301 1.00 0.00 C ATOM 579 OD1 ASP A 41 2.550 -6.612 -12.200 1.00 0.00 O ATOM 580 OD2 ASP A 41 4.551 -6.774 -11.236 1.00 0.00 O ATOM 0 H ASP A 41 4.744 -4.116 -9.118 1.00 0.00 H new ATOM 0 HA ASP A 41 3.254 -3.764 -11.506 1.00 0.00 H new ATOM 0 HB2 ASP A 41 3.435 -5.696 -9.260 1.00 0.00 H new ATOM 0 HB3 ASP A 41 1.850 -5.597 -10.000 1.00 0.00 H new ATOM 585 N ILE A 42 1.866 -3.026 -8.591 1.00 0.00 N ATOM 586 CA ILE A 42 0.763 -2.331 -7.949 1.00 0.00 C ATOM 587 C ILE A 42 0.645 -0.921 -8.533 1.00 0.00 C ATOM 588 O ILE A 42 -0.343 -0.598 -9.190 1.00 0.00 O ATOM 589 CB ILE A 42 0.927 -2.355 -6.428 1.00 0.00 C ATOM 590 CG1 ILE A 42 0.853 -3.785 -5.891 1.00 0.00 C ATOM 591 CG2 ILE A 42 -0.091 -1.435 -5.752 1.00 0.00 C ATOM 592 CD1 ILE A 42 1.454 -3.875 -4.487 1.00 0.00 C ATOM 0 H ILE A 42 2.582 -3.372 -7.952 1.00 0.00 H new ATOM 0 HA ILE A 42 -0.179 -2.841 -8.153 1.00 0.00 H new ATOM 0 HB ILE A 42 1.918 -1.971 -6.185 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -0.185 -4.115 -5.868 1.00 0.00 H new ATOM 0 HG13 ILE A 42 1.386 -4.458 -6.563 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.047 -1.471 -4.671 1.00 0.00 H new ATOM 0 HG22 ILE A 42 0.053 -0.413 -6.103 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -1.100 -1.765 -6.000 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.389 -4.902 -4.128 1.00 0.00 H new ATOM 0 HD12 ILE A 42 2.499 -3.567 -4.518 1.00 0.00 H new ATOM 0 HD13 ILE A 42 0.903 -3.220 -3.813 1.00 0.00 H new ATOM 604 N ALA A 43 1.668 -0.120 -8.272 1.00 0.00 N ATOM 605 CA ALA A 43 1.691 1.247 -8.763 1.00 0.00 C ATOM 606 C ALA A 43 1.217 1.270 -10.217 1.00 0.00 C ATOM 607 O ALA A 43 0.297 2.011 -10.562 1.00 0.00 O ATOM 608 CB ALA A 43 3.099 1.824 -8.600 1.00 0.00 C ATOM 0 H ALA A 43 2.486 -0.392 -7.727 1.00 0.00 H new ATOM 0 HA ALA A 43 1.012 1.874 -8.185 1.00 0.00 H new ATOM 0 HB1 ALA A 43 3.117 2.850 -8.968 1.00 0.00 H new ATOM 0 HB2 ALA A 43 3.377 1.812 -7.546 1.00 0.00 H new ATOM 0 HB3 ALA A 43 3.807 1.222 -9.169 1.00 0.00 H new ATOM 614 N LYS A 44 1.865 0.451 -11.031 1.00 0.00 N ATOM 615 CA LYS A 44 1.521 0.368 -12.440 1.00 0.00 C ATOM 616 C LYS A 44 0.009 0.184 -12.581 1.00 0.00 C ATOM 617 O LYS A 44 -0.670 1.024 -13.170 1.00 0.00 O ATOM 618 CB LYS A 44 2.340 -0.726 -13.129 1.00 0.00 C ATOM 619 CG LYS A 44 2.506 -0.429 -14.621 1.00 0.00 C ATOM 620 CD LYS A 44 3.954 -0.058 -14.948 1.00 0.00 C ATOM 621 CE LYS A 44 4.544 -1.013 -15.987 1.00 0.00 C ATOM 622 NZ LYS A 44 5.567 -0.324 -16.804 1.00 0.00 N ATOM 0 H LYS A 44 2.627 -0.162 -10.742 1.00 0.00 H new ATOM 0 HA LYS A 44 1.779 1.296 -12.950 1.00 0.00 H new ATOM 0 HB2 LYS A 44 3.320 -0.802 -12.658 1.00 0.00 H new ATOM 0 HB3 LYS A 44 1.848 -1.690 -12.999 1.00 0.00 H new ATOM 0 HG2 LYS A 44 2.210 -1.301 -15.204 1.00 0.00 H new ATOM 0 HG3 LYS A 44 1.844 0.387 -14.909 1.00 0.00 H new ATOM 0 HD2 LYS A 44 3.995 0.964 -15.324 1.00 0.00 H new ATOM 0 HD3 LYS A 44 4.555 -0.088 -14.039 1.00 0.00 H new ATOM 0 HE2 LYS A 44 4.989 -1.874 -15.487 1.00 0.00 H new ATOM 0 HE3 LYS A 44 3.751 -1.393 -16.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 5.957 -0.987 -17.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 5.133 0.483 -17.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 6.332 0.017 -16.187 1.00 0.00 H new ATOM 636 N HIS A 45 -0.475 -0.920 -12.031 1.00 0.00 N ATOM 637 CA HIS A 45 -1.895 -1.225 -12.088 1.00 0.00 C ATOM 638 C HIS A 45 -2.703 0.055 -11.865 1.00 0.00 C ATOM 639 O HIS A 45 -3.532 0.422 -12.697 1.00 0.00 O ATOM 640 CB HIS A 45 -2.253 -2.333 -11.095 1.00 0.00 C ATOM 641 CG HIS A 45 -3.737 -2.547 -10.923 1.00 0.00 C ATOM 642 ND1 HIS A 45 -4.406 -3.631 -11.465 1.00 0.00 N ATOM 643 CD2 HIS A 45 -4.674 -1.806 -10.265 1.00 0.00 C ATOM 644 CE1 HIS A 45 -5.687 -3.536 -11.141 1.00 0.00 C ATOM 645 NE2 HIS A 45 -5.852 -2.404 -10.398 1.00 0.00 N ATOM 0 H HIS A 45 0.091 -1.615 -11.544 1.00 0.00 H new ATOM 0 HA HIS A 45 -2.150 -1.607 -13.076 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.798 -3.266 -11.428 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.816 -2.093 -10.126 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -4.489 -0.888 -9.727 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -6.465 -4.233 -11.417 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -6.734 -2.072 -10.009 1.00 0.00 H new ATOM 997 N LEU A 67 4.829 3.954 -3.470 1.00 0.00 N ATOM 998 CA LEU A 67 3.738 3.450 -2.654 1.00 0.00 C ATOM 999 C LEU A 67 4.088 3.628 -1.175 1.00 0.00 C ATOM 1000 O LEU A 67 5.160 3.217 -0.733 1.00 0.00 O ATOM 1001 CB LEU A 67 3.405 2.006 -3.037 1.00 0.00 C ATOM 1002 CG LEU A 67 3.260 1.021 -1.876 1.00 0.00 C ATOM 1003 CD1 LEU A 67 2.007 1.323 -1.053 1.00 0.00 C ATOM 1004 CD2 LEU A 67 3.282 -0.425 -2.378 1.00 0.00 C ATOM 0 HA LEU A 67 2.829 4.023 -2.838 1.00 0.00 H new ATOM 0 HB2 LEU A 67 2.475 2.007 -3.605 1.00 0.00 H new ATOM 0 HB3 LEU A 67 4.185 1.639 -3.704 1.00 0.00 H new ATOM 0 HG LEU A 67 4.117 1.145 -1.214 1.00 0.00 H new ATOM 0 HD11 LEU A 67 1.928 0.608 -0.234 1.00 0.00 H new ATOM 0 HD12 LEU A 67 2.072 2.333 -0.648 1.00 0.00 H new ATOM 0 HD13 LEU A 67 1.126 1.244 -1.690 1.00 0.00 H new ATOM 0 HD21 LEU A 67 3.177 -1.105 -1.533 1.00 0.00 H new ATOM 0 HD22 LEU A 67 2.458 -0.581 -3.074 1.00 0.00 H new ATOM 0 HD23 LEU A 67 4.227 -0.620 -2.885 1.00 0.00 H new ATOM 1016 N ILE A 68 3.164 4.243 -0.451 1.00 0.00 N ATOM 1017 CA ILE A 68 3.362 4.481 0.968 1.00 0.00 C ATOM 1018 C ILE A 68 2.499 3.505 1.770 1.00 0.00 C ATOM 1019 O ILE A 68 1.411 3.132 1.335 1.00 0.00 O ATOM 1020 CB ILE A 68 3.104 5.951 1.306 1.00 0.00 C ATOM 1021 CG1 ILE A 68 4.163 6.854 0.670 1.00 0.00 C ATOM 1022 CG2 ILE A 68 3.009 6.157 2.819 1.00 0.00 C ATOM 1023 CD1 ILE A 68 3.653 7.458 -0.640 1.00 0.00 C ATOM 0 H ILE A 68 2.277 4.583 -0.821 1.00 0.00 H new ATOM 0 HA ILE A 68 4.399 4.291 1.245 1.00 0.00 H new ATOM 0 HB ILE A 68 2.141 6.235 0.881 1.00 0.00 H new ATOM 0 HG12 ILE A 68 4.430 7.652 1.363 1.00 0.00 H new ATOM 0 HG13 ILE A 68 5.070 6.280 0.481 1.00 0.00 H new ATOM 0 HG21 ILE A 68 2.825 7.210 3.032 1.00 0.00 H new ATOM 0 HG22 ILE A 68 2.190 5.558 3.217 1.00 0.00 H new ATOM 0 HG23 ILE A 68 3.944 5.850 3.287 1.00 0.00 H new ATOM 0 HD11 ILE A 68 4.425 8.095 -1.071 1.00 0.00 H new ATOM 0 HD12 ILE A 68 3.410 6.658 -1.339 1.00 0.00 H new ATOM 0 HD13 ILE A 68 2.760 8.051 -0.444 1.00 0.00 H new ATOM 1035 N TYR A 69 3.016 3.120 2.927 1.00 0.00 N ATOM 1036 CA TYR A 69 2.306 2.194 3.794 1.00 0.00 C ATOM 1037 C TYR A 69 2.623 2.468 5.265 1.00 0.00 C ATOM 1038 O TYR A 69 3.784 2.443 5.669 1.00 0.00 O ATOM 1039 CB TYR A 69 2.814 0.799 3.426 1.00 0.00 C ATOM 1040 CG TYR A 69 2.218 -0.324 4.278 1.00 0.00 C ATOM 1041 CD1 TYR A 69 0.979 -0.163 4.863 1.00 0.00 C ATOM 1042 CD2 TYR A 69 2.920 -1.499 4.460 1.00 0.00 C ATOM 1043 CE1 TYR A 69 0.418 -1.220 5.665 1.00 0.00 C ATOM 1044 CE2 TYR A 69 2.359 -2.556 5.261 1.00 0.00 C ATOM 1045 CZ TYR A 69 1.136 -2.364 5.824 1.00 0.00 C ATOM 1046 OH TYR A 69 0.606 -3.362 6.580 1.00 0.00 O ATOM 0 H TYR A 69 3.919 3.432 3.285 1.00 0.00 H new ATOM 0 HA TYR A 69 1.229 2.295 3.663 1.00 0.00 H new ATOM 0 HB2 TYR A 69 2.587 0.606 2.378 1.00 0.00 H new ATOM 0 HB3 TYR A 69 3.899 0.780 3.526 1.00 0.00 H new ATOM 0 HD1 TYR A 69 0.430 0.756 4.720 1.00 0.00 H new ATOM 0 HD2 TYR A 69 3.890 -1.625 4.002 1.00 0.00 H new ATOM 0 HE1 TYR A 69 -0.550 -1.107 6.129 1.00 0.00 H new ATOM 0 HE2 TYR A 69 2.897 -3.480 5.411 1.00 0.00 H new ATOM 0 HH TYR A 69 -0.372 -3.333 6.522 1.00 0.00 H new ATOM 1056 N GLN A 70 1.569 2.724 6.027 1.00 0.00 N ATOM 1057 CA GLN A 70 1.720 3.002 7.445 1.00 0.00 C ATOM 1058 C GLN A 70 2.519 4.290 7.651 1.00 0.00 C ATOM 1059 O GLN A 70 2.974 4.572 8.758 1.00 0.00 O ATOM 1060 CB GLN A 70 2.380 1.826 8.167 1.00 0.00 C ATOM 1061 CG GLN A 70 1.328 0.899 8.779 1.00 0.00 C ATOM 1062 CD GLN A 70 1.605 0.661 10.265 1.00 0.00 C ATOM 1063 OE1 GLN A 70 2.236 1.457 10.941 1.00 0.00 O ATOM 1064 NE2 GLN A 70 1.099 -0.476 10.735 1.00 0.00 N ATOM 0 H GLN A 70 0.607 2.745 5.689 1.00 0.00 H new ATOM 0 HA GLN A 70 0.728 3.140 7.876 1.00 0.00 H new ATOM 0 HB2 GLN A 70 3.000 1.266 7.467 1.00 0.00 H new ATOM 0 HB3 GLN A 70 3.041 2.199 8.950 1.00 0.00 H new ATOM 0 HG2 GLN A 70 0.337 1.336 8.656 1.00 0.00 H new ATOM 0 HG3 GLN A 70 1.325 -0.053 8.249 1.00 0.00 H new ATOM 0 HE21 GLN A 70 0.581 -1.098 10.115 1.00 0.00 H new ATOM 0 HE22 GLN A 70 1.229 -0.726 11.715 1.00 0.00 H new ATOM 1073 N GLY A 71 2.666 5.038 6.566 1.00 0.00 N ATOM 1074 CA GLY A 71 3.402 6.289 6.614 1.00 0.00 C ATOM 1075 C GLY A 71 4.721 6.179 5.846 1.00 0.00 C ATOM 1076 O GLY A 71 5.115 7.111 5.146 1.00 0.00 O ATOM 0 H GLY A 71 2.288 4.801 5.649 1.00 0.00 H new ATOM 0 HA2 GLY A 71 2.795 7.089 6.189 1.00 0.00 H new ATOM 0 HA3 GLY A 71 3.602 6.558 7.651 1.00 0.00 H new ATOM 1080 N ARG A 72 5.366 5.033 6.004 1.00 0.00 N ATOM 1081 CA ARG A 72 6.632 4.789 5.334 1.00 0.00 C ATOM 1082 C ARG A 72 6.394 4.405 3.872 1.00 0.00 C ATOM 1083 O ARG A 72 5.250 4.307 3.431 1.00 0.00 O ATOM 1084 CB ARG A 72 7.416 3.672 6.026 1.00 0.00 C ATOM 1085 CG ARG A 72 6.622 2.364 6.026 1.00 0.00 C ATOM 1086 CD ARG A 72 7.487 1.199 6.511 1.00 0.00 C ATOM 1087 NE ARG A 72 7.865 0.339 5.367 1.00 0.00 N ATOM 1088 CZ ARG A 72 8.223 -0.947 5.480 1.00 0.00 C ATOM 1089 NH1 ARG A 72 8.253 -1.531 6.686 1.00 0.00 N ATOM 1090 NH2 ARG A 72 8.551 -1.650 4.387 1.00 0.00 N ATOM 0 H ARG A 72 5.036 4.263 6.586 1.00 0.00 H new ATOM 0 HA ARG A 72 7.214 5.709 5.382 1.00 0.00 H new ATOM 0 HB2 ARG A 72 8.369 3.523 5.518 1.00 0.00 H new ATOM 0 HB3 ARG A 72 7.643 3.964 7.051 1.00 0.00 H new ATOM 0 HG2 ARG A 72 5.748 2.465 6.669 1.00 0.00 H new ATOM 0 HG3 ARG A 72 6.256 2.156 5.020 1.00 0.00 H new ATOM 0 HD2 ARG A 72 8.383 1.580 7.002 1.00 0.00 H new ATOM 0 HD3 ARG A 72 6.942 0.614 7.252 1.00 0.00 H new ATOM 0 HE ARG A 72 7.852 0.751 4.434 1.00 0.00 H new ATOM 0 HH11 ARG A 72 8.003 -0.996 7.518 1.00 0.00 H new ATOM 0 HH12 ARG A 72 8.526 -2.510 6.772 1.00 0.00 H new ATOM 0 HH21 ARG A 72 8.528 -1.206 3.469 1.00 0.00 H new ATOM 0 HH22 ARG A 72 8.824 -2.629 4.473 1.00 0.00 H new ATOM 1104 N PHE A 73 7.493 4.197 3.161 1.00 0.00 N ATOM 1105 CA PHE A 73 7.418 3.826 1.759 1.00 0.00 C ATOM 1106 C PHE A 73 7.888 2.385 1.547 1.00 0.00 C ATOM 1107 O PHE A 73 8.749 1.896 2.277 1.00 0.00 O ATOM 1108 CB PHE A 73 8.348 4.771 0.995 1.00 0.00 C ATOM 1109 CG PHE A 73 7.904 6.235 1.020 1.00 0.00 C ATOM 1110 CD1 PHE A 73 8.087 6.982 2.142 1.00 0.00 C ATOM 1111 CD2 PHE A 73 7.327 6.789 -0.080 1.00 0.00 C ATOM 1112 CE1 PHE A 73 7.675 8.340 2.165 1.00 0.00 C ATOM 1113 CE2 PHE A 73 6.915 8.148 -0.057 1.00 0.00 C ATOM 1114 CZ PHE A 73 7.098 8.895 1.065 1.00 0.00 C ATOM 0 H PHE A 73 8.440 4.279 3.530 1.00 0.00 H new ATOM 0 HA PHE A 73 6.388 3.899 1.410 1.00 0.00 H new ATOM 0 HB2 PHE A 73 9.350 4.699 1.418 1.00 0.00 H new ATOM 0 HB3 PHE A 73 8.415 4.440 -0.041 1.00 0.00 H new ATOM 0 HD1 PHE A 73 8.546 6.542 3.015 1.00 0.00 H new ATOM 0 HD2 PHE A 73 7.182 6.196 -0.971 1.00 0.00 H new ATOM 0 HE1 PHE A 73 7.820 8.933 3.056 1.00 0.00 H new ATOM 0 HE2 PHE A 73 6.457 8.588 -0.930 1.00 0.00 H new ATOM 0 HZ PHE A 73 6.785 9.929 1.083 1.00 0.00 H new ATOM 1124 N LEU A 74 7.303 1.746 0.545 1.00 0.00 N ATOM 1125 CA LEU A 74 7.651 0.372 0.228 1.00 0.00 C ATOM 1126 C LEU A 74 8.526 0.348 -1.027 1.00 0.00 C ATOM 1127 O LEU A 74 8.411 1.222 -1.885 1.00 0.00 O ATOM 1128 CB LEU A 74 6.391 -0.488 0.115 1.00 0.00 C ATOM 1129 CG LEU A 74 5.439 -0.443 1.312 1.00 0.00 C ATOM 1130 CD1 LEU A 74 4.220 -1.338 1.076 1.00 0.00 C ATOM 1131 CD2 LEU A 74 6.170 -0.800 2.607 1.00 0.00 C ATOM 0 H LEU A 74 6.590 2.155 -0.058 1.00 0.00 H new ATOM 0 HA LEU A 74 8.238 -0.067 1.035 1.00 0.00 H new ATOM 0 HB2 LEU A 74 5.841 -0.177 -0.773 1.00 0.00 H new ATOM 0 HB3 LEU A 74 6.694 -1.523 -0.044 1.00 0.00 H new ATOM 0 HG LEU A 74 5.073 0.578 1.420 1.00 0.00 H new ATOM 0 HD11 LEU A 74 3.559 -1.288 1.941 1.00 0.00 H new ATOM 0 HD12 LEU A 74 3.684 -0.997 0.190 1.00 0.00 H new ATOM 0 HD13 LEU A 74 4.547 -2.367 0.928 1.00 0.00 H new ATOM 0 HD21 LEU A 74 5.471 -0.761 3.442 1.00 0.00 H new ATOM 0 HD22 LEU A 74 6.583 -1.806 2.526 1.00 0.00 H new ATOM 0 HD23 LEU A 74 6.978 -0.089 2.777 1.00 0.00 H new ATOM 1143 N HIS A 75 9.382 -0.661 -1.094 1.00 0.00 N ATOM 1144 CA HIS A 75 10.277 -0.809 -2.229 1.00 0.00 C ATOM 1145 C HIS A 75 9.487 -1.301 -3.444 1.00 0.00 C ATOM 1146 O HIS A 75 8.387 -1.833 -3.300 1.00 0.00 O ATOM 1147 CB HIS A 75 11.453 -1.722 -1.878 1.00 0.00 C ATOM 1148 CG HIS A 75 12.797 -1.186 -2.310 1.00 0.00 C ATOM 1149 ND1 HIS A 75 13.394 -1.537 -3.508 1.00 0.00 N ATOM 1150 CD2 HIS A 75 13.652 -0.321 -1.692 1.00 0.00 C ATOM 1151 CE1 HIS A 75 14.556 -0.906 -3.597 1.00 0.00 C ATOM 1152 NE2 HIS A 75 14.714 -0.153 -2.470 1.00 0.00 N ATOM 0 H HIS A 75 9.475 -1.384 -0.381 1.00 0.00 H new ATOM 0 HA HIS A 75 10.708 0.159 -2.486 1.00 0.00 H new ATOM 0 HB2 HIS A 75 11.467 -1.882 -0.800 1.00 0.00 H new ATOM 0 HB3 HIS A 75 11.295 -2.695 -2.342 1.00 0.00 H new ATOM 0 HD2 HIS A 75 13.492 0.148 -0.732 1.00 0.00 H new ATOM 0 HE1 HIS A 75 15.255 -0.976 -4.417 1.00 0.00 H new ATOM 0 HE2 HIS A 75 15.516 0.441 -2.260 1.00 0.00 H new ATOM 1160 N GLY A 76 10.078 -1.105 -4.613 1.00 0.00 N ATOM 1161 CA GLY A 76 9.444 -1.522 -5.852 1.00 0.00 C ATOM 1162 C GLY A 76 9.571 -3.034 -6.052 1.00 0.00 C ATOM 1163 O GLY A 76 8.705 -3.658 -6.663 1.00 0.00 O ATOM 0 H GLY A 76 10.990 -0.663 -4.729 1.00 0.00 H new ATOM 0 HA2 GLY A 76 8.391 -1.241 -5.838 1.00 0.00 H new ATOM 0 HA3 GLY A 76 9.902 -1.001 -6.692 1.00 0.00 H new ATOM 1167 N ASN A 77 10.657 -3.579 -5.524 1.00 0.00 N ATOM 1168 CA ASN A 77 10.909 -5.005 -5.637 1.00 0.00 C ATOM 1169 C ASN A 77 10.063 -5.751 -4.603 1.00 0.00 C ATOM 1170 O ASN A 77 9.736 -6.922 -4.791 1.00 0.00 O ATOM 1171 CB ASN A 77 12.380 -5.328 -5.367 1.00 0.00 C ATOM 1172 CG ASN A 77 13.002 -6.077 -6.547 1.00 0.00 C ATOM 1173 OD1 ASN A 77 12.321 -6.588 -7.421 1.00 0.00 O ATOM 1174 ND2 ASN A 77 14.331 -6.113 -6.524 1.00 0.00 N ATOM 0 H ASN A 77 11.373 -3.058 -5.017 1.00 0.00 H new ATOM 0 HA ASN A 77 10.653 -5.314 -6.651 1.00 0.00 H new ATOM 0 HB2 ASN A 77 12.931 -4.405 -5.186 1.00 0.00 H new ATOM 0 HB3 ASN A 77 12.464 -5.932 -4.463 1.00 0.00 H new ATOM 0 HD21 ASN A 77 14.841 -6.589 -7.268 1.00 0.00 H new ATOM 0 HD22 ASN A 77 14.840 -5.665 -5.762 1.00 0.00 H new ATOM 1181 N VAL A 78 9.734 -5.042 -3.533 1.00 0.00 N ATOM 1182 CA VAL A 78 8.933 -5.623 -2.468 1.00 0.00 C ATOM 1183 C VAL A 78 7.671 -6.247 -3.068 1.00 0.00 C ATOM 1184 O VAL A 78 7.128 -5.739 -4.048 1.00 0.00 O ATOM 1185 CB VAL A 78 8.629 -4.565 -1.406 1.00 0.00 C ATOM 1186 CG1 VAL A 78 7.413 -4.963 -0.567 1.00 0.00 C ATOM 1187 CG2 VAL A 78 9.849 -4.314 -0.518 1.00 0.00 C ATOM 0 H VAL A 78 10.007 -4.071 -3.380 1.00 0.00 H new ATOM 0 HA VAL A 78 9.483 -6.419 -1.967 1.00 0.00 H new ATOM 0 HB VAL A 78 8.391 -3.634 -1.920 1.00 0.00 H new ATOM 0 HG11 VAL A 78 7.219 -4.194 0.180 1.00 0.00 H new ATOM 0 HG12 VAL A 78 6.543 -5.068 -1.215 1.00 0.00 H new ATOM 0 HG13 VAL A 78 7.610 -5.912 -0.068 1.00 0.00 H new ATOM 0 HG21 VAL A 78 9.606 -3.558 0.229 1.00 0.00 H new ATOM 0 HG22 VAL A 78 10.132 -5.240 -0.018 1.00 0.00 H new ATOM 0 HG23 VAL A 78 10.680 -3.965 -1.131 1.00 0.00 H new ATOM 1197 N THR A 79 7.241 -7.340 -2.454 1.00 0.00 N ATOM 1198 CA THR A 79 6.053 -8.039 -2.915 1.00 0.00 C ATOM 1199 C THR A 79 5.178 -8.443 -1.727 1.00 0.00 C ATOM 1200 O THR A 79 5.684 -8.911 -0.709 1.00 0.00 O ATOM 1201 CB THR A 79 6.505 -9.226 -3.768 1.00 0.00 C ATOM 1202 OG1 THR A 79 7.453 -9.903 -2.948 1.00 0.00 O ATOM 1203 CG2 THR A 79 7.313 -8.792 -4.993 1.00 0.00 C ATOM 0 H THR A 79 7.694 -7.759 -1.642 1.00 0.00 H new ATOM 0 HA THR A 79 5.429 -7.394 -3.534 1.00 0.00 H new ATOM 0 HB THR A 79 5.632 -9.794 -4.091 1.00 0.00 H new ATOM 0 HG1 THR A 79 7.796 -10.688 -3.424 1.00 0.00 H new ATOM 0 HG21 THR A 79 7.609 -9.672 -5.564 1.00 0.00 H new ATOM 0 HG22 THR A 79 6.703 -8.141 -5.620 1.00 0.00 H new ATOM 0 HG23 THR A 79 8.203 -8.253 -4.669 1.00 0.00 H new ATOM 1211 N LEU A 80 3.879 -8.247 -1.897 1.00 0.00 N ATOM 1212 CA LEU A 80 2.928 -8.585 -0.852 1.00 0.00 C ATOM 1213 C LEU A 80 3.348 -9.900 -0.192 1.00 0.00 C ATOM 1214 O LEU A 80 3.101 -10.109 0.995 1.00 0.00 O ATOM 1215 CB LEU A 80 1.503 -8.605 -1.409 1.00 0.00 C ATOM 1216 CG LEU A 80 0.890 -7.241 -1.733 1.00 0.00 C ATOM 1217 CD1 LEU A 80 -0.431 -7.398 -2.488 1.00 0.00 C ATOM 1218 CD2 LEU A 80 0.730 -6.397 -0.467 1.00 0.00 C ATOM 0 H LEU A 80 3.463 -7.858 -2.743 1.00 0.00 H new ATOM 0 HA LEU A 80 2.931 -7.822 -0.074 1.00 0.00 H new ATOM 0 HB2 LEU A 80 1.497 -9.208 -2.317 1.00 0.00 H new ATOM 0 HB3 LEU A 80 0.859 -9.108 -0.688 1.00 0.00 H new ATOM 0 HG LEU A 80 1.575 -6.707 -2.392 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -0.845 -6.413 -2.706 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -0.255 -7.932 -3.422 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -1.136 -7.960 -1.875 1.00 0.00 H new ATOM 0 HD21 LEU A 80 0.292 -5.433 -0.725 1.00 0.00 H new ATOM 0 HD22 LEU A 80 0.077 -6.915 0.236 1.00 0.00 H new ATOM 0 HD23 LEU A 80 1.706 -6.241 -0.008 1.00 0.00 H new ATOM 1230 N GLY A 81 3.976 -10.751 -0.989 1.00 0.00 N ATOM 1231 CA GLY A 81 4.433 -12.039 -0.497 1.00 0.00 C ATOM 1232 C GLY A 81 5.389 -11.867 0.685 1.00 0.00 C ATOM 1233 O GLY A 81 5.183 -12.456 1.745 1.00 0.00 O ATOM 0 H GLY A 81 4.179 -10.574 -1.973 1.00 0.00 H new ATOM 0 HA2 GLY A 81 3.577 -12.640 -0.192 1.00 0.00 H new ATOM 0 HA3 GLY A 81 4.934 -12.581 -1.299 1.00 0.00 H new ATOM 1237 N ALA A 82 6.414 -11.057 0.463 1.00 0.00 N ATOM 1238 CA ALA A 82 7.403 -10.800 1.496 1.00 0.00 C ATOM 1239 C ALA A 82 6.739 -10.055 2.656 1.00 0.00 C ATOM 1240 O ALA A 82 7.179 -10.162 3.800 1.00 0.00 O ATOM 1241 CB ALA A 82 8.576 -10.022 0.899 1.00 0.00 C ATOM 0 H ALA A 82 6.581 -10.570 -0.418 1.00 0.00 H new ATOM 0 HA ALA A 82 7.800 -11.736 1.889 1.00 0.00 H new ATOM 0 HB1 ALA A 82 9.317 -9.830 1.675 1.00 0.00 H new ATOM 0 HB2 ALA A 82 9.031 -10.606 0.099 1.00 0.00 H new ATOM 0 HB3 ALA A 82 8.217 -9.074 0.497 1.00 0.00 H new ATOM 1247 N LEU A 83 5.691 -9.317 2.321 1.00 0.00 N ATOM 1248 CA LEU A 83 4.963 -8.555 3.321 1.00 0.00 C ATOM 1249 C LEU A 83 4.057 -9.498 4.116 1.00 0.00 C ATOM 1250 O LEU A 83 3.399 -9.078 5.066 1.00 0.00 O ATOM 1251 CB LEU A 83 4.215 -7.390 2.667 1.00 0.00 C ATOM 1252 CG LEU A 83 5.084 -6.350 1.957 1.00 0.00 C ATOM 1253 CD1 LEU A 83 4.232 -5.197 1.424 1.00 0.00 C ATOM 1254 CD2 LEU A 83 6.208 -5.858 2.871 1.00 0.00 C ATOM 0 H LEU A 83 5.329 -9.231 1.371 1.00 0.00 H new ATOM 0 HA LEU A 83 5.654 -8.102 4.032 1.00 0.00 H new ATOM 0 HB2 LEU A 83 3.508 -7.798 1.945 1.00 0.00 H new ATOM 0 HB3 LEU A 83 3.630 -6.883 3.434 1.00 0.00 H new ATOM 0 HG LEU A 83 5.555 -6.827 1.097 1.00 0.00 H new ATOM 0 HD11 LEU A 83 4.874 -4.472 0.924 1.00 0.00 H new ATOM 0 HD12 LEU A 83 3.500 -5.583 0.715 1.00 0.00 H new ATOM 0 HD13 LEU A 83 3.715 -4.713 2.253 1.00 0.00 H new ATOM 0 HD21 LEU A 83 6.810 -5.120 2.342 1.00 0.00 H new ATOM 0 HD22 LEU A 83 5.778 -5.403 3.764 1.00 0.00 H new ATOM 0 HD23 LEU A 83 6.837 -6.700 3.160 1.00 0.00 H new ATOM 1266 N LYS A 84 4.053 -10.755 3.697 1.00 0.00 N ATOM 1267 CA LYS A 84 3.239 -11.761 4.358 1.00 0.00 C ATOM 1268 C LYS A 84 1.972 -11.104 4.909 1.00 0.00 C ATOM 1269 O LYS A 84 1.572 -11.371 6.041 1.00 0.00 O ATOM 1270 CB LYS A 84 4.058 -12.502 5.417 1.00 0.00 C ATOM 1271 CG LYS A 84 4.772 -11.517 6.345 1.00 0.00 C ATOM 1272 CD LYS A 84 3.812 -10.960 7.398 1.00 0.00 C ATOM 1273 CE LYS A 84 4.577 -10.435 8.614 1.00 0.00 C ATOM 1274 NZ LYS A 84 3.643 -10.128 9.720 1.00 0.00 N ATOM 0 H LYS A 84 4.600 -11.100 2.908 1.00 0.00 H new ATOM 0 HA LYS A 84 2.920 -12.522 3.645 1.00 0.00 H new ATOM 0 HB2 LYS A 84 3.404 -13.149 6.001 1.00 0.00 H new ATOM 0 HB3 LYS A 84 4.791 -13.146 4.931 1.00 0.00 H new ATOM 0 HG2 LYS A 84 5.607 -12.016 6.837 1.00 0.00 H new ATOM 0 HG3 LYS A 84 5.190 -10.698 5.759 1.00 0.00 H new ATOM 0 HD2 LYS A 84 3.217 -10.157 6.964 1.00 0.00 H new ATOM 0 HD3 LYS A 84 3.117 -11.739 7.710 1.00 0.00 H new ATOM 0 HE2 LYS A 84 5.306 -11.177 8.941 1.00 0.00 H new ATOM 0 HE3 LYS A 84 5.134 -9.539 8.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 84 4.178 -9.773 10.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 84 2.964 -9.404 9.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 84 3.130 -10.991 9.991 1.00 0.00 H new ATOM 1288 N LEU A 85 1.375 -10.257 4.082 1.00 0.00 N ATOM 1289 CA LEU A 85 0.161 -9.560 4.473 1.00 0.00 C ATOM 1290 C LEU A 85 -0.980 -10.570 4.610 1.00 0.00 C ATOM 1291 O LEU A 85 -0.986 -11.601 3.938 1.00 0.00 O ATOM 1292 CB LEU A 85 -0.140 -8.421 3.497 1.00 0.00 C ATOM 1293 CG LEU A 85 -0.118 -7.009 4.086 1.00 0.00 C ATOM 1294 CD1 LEU A 85 1.022 -6.854 5.094 1.00 0.00 C ATOM 1295 CD2 LEU A 85 -0.052 -5.955 2.980 1.00 0.00 C ATOM 0 H LEU A 85 1.709 -10.038 3.144 1.00 0.00 H new ATOM 0 HA LEU A 85 0.289 -9.089 5.448 1.00 0.00 H new ATOM 0 HB2 LEU A 85 0.584 -8.465 2.684 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -1.123 -8.595 3.059 1.00 0.00 H new ATOM 0 HG LEU A 85 -1.051 -6.850 4.627 1.00 0.00 H new ATOM 0 HD11 LEU A 85 1.015 -5.842 5.498 1.00 0.00 H new ATOM 0 HD12 LEU A 85 0.890 -7.569 5.906 1.00 0.00 H new ATOM 0 HD13 LEU A 85 1.974 -7.041 4.598 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -0.038 -4.960 3.426 1.00 0.00 H new ATOM 0 HD22 LEU A 85 0.853 -6.102 2.391 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -0.925 -6.050 2.334 1.00 0.00 H new ATOM 1307 N PRO A 86 -1.942 -10.231 5.509 1.00 0.00 N ATOM 1308 CA PRO A 86 -3.086 -11.096 5.743 1.00 0.00 C ATOM 1309 C PRO A 86 -4.085 -11.009 4.588 1.00 0.00 C ATOM 1310 O PRO A 86 -4.437 -9.916 4.147 1.00 0.00 O ATOM 1311 CB PRO A 86 -3.668 -10.629 7.067 1.00 0.00 C ATOM 1312 CG PRO A 86 -3.116 -9.231 7.295 1.00 0.00 C ATOM 1313 CD PRO A 86 -1.968 -9.019 6.322 1.00 0.00 C ATOM 0 HA PRO A 86 -2.813 -12.150 5.792 1.00 0.00 H new ATOM 0 HB2 PRO A 86 -4.757 -10.618 7.033 1.00 0.00 H new ATOM 0 HB3 PRO A 86 -3.382 -11.299 7.878 1.00 0.00 H new ATOM 0 HG2 PRO A 86 -3.893 -8.483 7.137 1.00 0.00 H new ATOM 0 HG3 PRO A 86 -2.771 -9.120 8.323 1.00 0.00 H new ATOM 0 HD2 PRO A 86 -2.129 -8.133 5.707 1.00 0.00 H new ATOM 0 HD3 PRO A 86 -1.024 -8.875 6.848 1.00 0.00 H new ATOM 1321 N PHE A 87 -4.514 -12.176 4.129 1.00 0.00 N ATOM 1322 CA PHE A 87 -5.465 -12.246 3.033 1.00 0.00 C ATOM 1323 C PHE A 87 -6.870 -11.861 3.501 1.00 0.00 C ATOM 1324 O PHE A 87 -7.116 -11.734 4.700 1.00 0.00 O ATOM 1325 CB PHE A 87 -5.482 -13.697 2.548 1.00 0.00 C ATOM 1326 CG PHE A 87 -4.146 -14.179 1.980 1.00 0.00 C ATOM 1327 CD1 PHE A 87 -3.343 -13.315 1.303 1.00 0.00 C ATOM 1328 CD2 PHE A 87 -3.761 -15.472 2.153 1.00 0.00 C ATOM 1329 CE1 PHE A 87 -2.103 -13.762 0.776 1.00 0.00 C ATOM 1330 CE2 PHE A 87 -2.520 -15.919 1.626 1.00 0.00 C ATOM 1331 CZ PHE A 87 -1.717 -15.055 0.949 1.00 0.00 C ATOM 0 H PHE A 87 -4.220 -13.081 4.497 1.00 0.00 H new ATOM 0 HA PHE A 87 -5.173 -11.556 2.242 1.00 0.00 H new ATOM 0 HB2 PHE A 87 -5.766 -14.343 3.378 1.00 0.00 H new ATOM 0 HB3 PHE A 87 -6.250 -13.804 1.782 1.00 0.00 H new ATOM 0 HD1 PHE A 87 -3.649 -12.288 1.166 1.00 0.00 H new ATOM 0 HD2 PHE A 87 -4.398 -16.158 2.691 1.00 0.00 H new ATOM 0 HE1 PHE A 87 -1.466 -13.076 0.238 1.00 0.00 H new ATOM 0 HE2 PHE A 87 -2.214 -16.946 1.763 1.00 0.00 H new ATOM 0 HZ PHE A 87 -0.773 -15.395 0.549 1.00 0.00 H new ATOM 1341 N GLY A 88 -7.755 -11.685 2.531 1.00 0.00 N ATOM 1342 CA GLY A 88 -9.128 -11.317 2.829 1.00 0.00 C ATOM 1343 C GLY A 88 -9.181 -10.142 3.808 1.00 0.00 C ATOM 1344 O GLY A 88 -10.105 -10.043 4.614 1.00 0.00 O ATOM 0 H GLY A 88 -7.548 -11.791 1.538 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -9.645 -11.050 1.907 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -9.654 -12.172 3.253 1.00 0.00 H new ATOM 1348 N LYS A 89 -8.179 -9.282 3.705 1.00 0.00 N ATOM 1349 CA LYS A 89 -8.099 -8.118 4.572 1.00 0.00 C ATOM 1350 C LYS A 89 -8.002 -6.855 3.714 1.00 0.00 C ATOM 1351 O LYS A 89 -7.981 -6.934 2.486 1.00 0.00 O ATOM 1352 CB LYS A 89 -6.952 -8.272 5.572 1.00 0.00 C ATOM 1353 CG LYS A 89 -7.371 -9.145 6.757 1.00 0.00 C ATOM 1354 CD LYS A 89 -7.460 -8.319 8.042 1.00 0.00 C ATOM 1355 CE LYS A 89 -6.405 -8.768 9.056 1.00 0.00 C ATOM 1356 NZ LYS A 89 -6.092 -7.670 9.997 1.00 0.00 N ATOM 0 H LYS A 89 -7.415 -9.368 3.034 1.00 0.00 H new ATOM 0 HA LYS A 89 -9.004 -8.027 5.173 1.00 0.00 H new ATOM 0 HB2 LYS A 89 -6.089 -8.716 5.076 1.00 0.00 H new ATOM 0 HB3 LYS A 89 -6.643 -7.290 5.930 1.00 0.00 H new ATOM 0 HG2 LYS A 89 -8.336 -9.607 6.550 1.00 0.00 H new ATOM 0 HG3 LYS A 89 -6.653 -9.954 6.889 1.00 0.00 H new ATOM 0 HD2 LYS A 89 -7.321 -7.263 7.810 1.00 0.00 H new ATOM 0 HD3 LYS A 89 -8.454 -8.422 8.477 1.00 0.00 H new ATOM 0 HE2 LYS A 89 -6.768 -9.635 9.607 1.00 0.00 H new ATOM 0 HE3 LYS A 89 -5.499 -9.078 8.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 89 -5.375 -7.991 10.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 89 -5.726 -6.853 9.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 89 -6.955 -7.393 10.507 1.00 0.00 H new ATOM 1370 N THR A 90 -7.944 -5.720 4.394 1.00 0.00 N ATOM 1371 CA THR A 90 -7.849 -4.441 3.710 1.00 0.00 C ATOM 1372 C THR A 90 -6.696 -3.614 4.282 1.00 0.00 C ATOM 1373 O THR A 90 -6.658 -3.342 5.481 1.00 0.00 O ATOM 1374 CB THR A 90 -9.207 -3.746 3.816 1.00 0.00 C ATOM 1375 OG1 THR A 90 -10.089 -4.591 3.083 1.00 0.00 O ATOM 1376 CG2 THR A 90 -9.247 -2.418 3.057 1.00 0.00 C ATOM 0 H THR A 90 -7.961 -5.659 5.412 1.00 0.00 H new ATOM 0 HA THR A 90 -7.618 -4.574 2.653 1.00 0.00 H new ATOM 0 HB THR A 90 -9.443 -3.571 4.866 1.00 0.00 H new ATOM 0 HG1 THR A 90 -10.994 -4.215 3.102 1.00 0.00 H new ATOM 0 HG21 THR A 90 -10.233 -1.967 3.165 1.00 0.00 H new ATOM 0 HG22 THR A 90 -8.493 -1.744 3.463 1.00 0.00 H new ATOM 0 HG23 THR A 90 -9.043 -2.596 2.001 1.00 0.00 H new ATOM 1384 N THR A 91 -5.784 -3.237 3.398 1.00 0.00 N ATOM 1385 CA THR A 91 -4.634 -2.447 3.801 1.00 0.00 C ATOM 1386 C THR A 91 -4.800 -0.994 3.348 1.00 0.00 C ATOM 1387 O THR A 91 -5.455 -0.725 2.343 1.00 0.00 O ATOM 1388 CB THR A 91 -3.379 -3.118 3.239 1.00 0.00 C ATOM 1389 OG1 THR A 91 -3.112 -4.177 4.155 1.00 0.00 O ATOM 1390 CG2 THR A 91 -2.142 -2.222 3.335 1.00 0.00 C ATOM 0 H THR A 91 -5.818 -3.464 2.404 1.00 0.00 H new ATOM 0 HA THR A 91 -4.542 -2.408 4.886 1.00 0.00 H new ATOM 0 HB THR A 91 -3.549 -3.391 2.198 1.00 0.00 H new ATOM 0 HG1 THR A 91 -2.314 -4.667 3.865 1.00 0.00 H new ATOM 0 HG21 THR A 91 -1.280 -2.746 2.923 1.00 0.00 H new ATOM 0 HG22 THR A 91 -2.313 -1.305 2.771 1.00 0.00 H new ATOM 0 HG23 THR A 91 -1.951 -1.976 4.380 1.00 0.00 H new ATOM 1398 N VAL A 92 -4.195 -0.097 4.113 1.00 0.00 N ATOM 1399 CA VAL A 92 -4.267 1.321 3.803 1.00 0.00 C ATOM 1400 C VAL A 92 -2.900 1.802 3.313 1.00 0.00 C ATOM 1401 O VAL A 92 -1.885 1.567 3.966 1.00 0.00 O ATOM 1402 CB VAL A 92 -4.773 2.097 5.021 1.00 0.00 C ATOM 1403 CG1 VAL A 92 -4.691 3.606 4.782 1.00 0.00 C ATOM 1404 CG2 VAL A 92 -6.198 1.676 5.387 1.00 0.00 C ATOM 0 H VAL A 92 -3.653 -0.325 4.947 1.00 0.00 H new ATOM 0 HA VAL A 92 -4.981 1.501 3.000 1.00 0.00 H new ATOM 0 HB VAL A 92 -4.126 1.856 5.864 1.00 0.00 H new ATOM 0 HG11 VAL A 92 -5.057 4.134 5.663 1.00 0.00 H new ATOM 0 HG12 VAL A 92 -3.655 3.889 4.593 1.00 0.00 H new ATOM 0 HG13 VAL A 92 -5.303 3.872 3.920 1.00 0.00 H new ATOM 0 HG21 VAL A 92 -6.533 2.243 6.256 1.00 0.00 H new ATOM 0 HG22 VAL A 92 -6.863 1.874 4.546 1.00 0.00 H new ATOM 0 HG23 VAL A 92 -6.214 0.611 5.620 1.00 0.00 H new ATOM 1414 N MET A 93 -2.919 2.467 2.167 1.00 0.00 N ATOM 1415 CA MET A 93 -1.693 2.983 1.582 1.00 0.00 C ATOM 1416 C MET A 93 -1.957 4.278 0.810 1.00 0.00 C ATOM 1417 O MET A 93 -3.024 4.447 0.220 1.00 0.00 O ATOM 1418 CB MET A 93 -1.099 1.937 0.637 1.00 0.00 C ATOM 1419 CG MET A 93 -0.467 0.785 1.421 1.00 0.00 C ATOM 1420 SD MET A 93 -0.011 -0.534 0.309 1.00 0.00 S ATOM 1421 CE MET A 93 0.831 -1.622 1.446 1.00 0.00 C ATOM 0 H MET A 93 -3.763 2.660 1.628 1.00 0.00 H new ATOM 0 HA MET A 93 -0.991 3.199 2.387 1.00 0.00 H new ATOM 0 HB2 MET A 93 -1.879 1.550 -0.019 1.00 0.00 H new ATOM 0 HB3 MET A 93 -0.348 2.403 -0.001 1.00 0.00 H new ATOM 0 HG2 MET A 93 0.413 1.139 1.958 1.00 0.00 H new ATOM 0 HG3 MET A 93 -1.169 0.415 2.168 1.00 0.00 H new ATOM 0 HE1 MET A 93 0.731 -2.653 1.105 1.00 0.00 H new ATOM 0 HE2 MET A 93 1.887 -1.356 1.490 1.00 0.00 H new ATOM 0 HE3 MET A 93 0.390 -1.523 2.438 1.00 0.00 H new ATOM 1431 N HIS A 94 -0.968 5.158 0.837 1.00 0.00 N ATOM 1432 CA HIS A 94 -1.080 6.432 0.147 1.00 0.00 C ATOM 1433 C HIS A 94 -0.180 6.426 -1.090 1.00 0.00 C ATOM 1434 O HIS A 94 0.813 5.702 -1.137 1.00 0.00 O ATOM 1435 CB HIS A 94 -0.775 7.592 1.097 1.00 0.00 C ATOM 1436 CG HIS A 94 -1.949 8.015 1.947 1.00 0.00 C ATOM 1437 ND1 HIS A 94 -2.804 9.070 1.825 1.00 0.00 N flip ATOM 1438 CD2 HIS A 94 -2.348 7.316 3.074 1.00 0.00 C flip ATOM 1439 CE1 HIS A 94 -3.679 9.018 2.822 1.00 0.00 C flip ATOM 1440 NE2 HIS A 94 -3.398 7.932 3.597 1.00 0.00 N flip ATOM 0 H HIS A 94 -0.085 5.014 1.326 1.00 0.00 H new ATOM 0 HA HIS A 94 -2.105 6.577 -0.193 1.00 0.00 H new ATOM 0 HB2 HIS A 94 0.049 7.306 1.751 1.00 0.00 H new ATOM 0 HB3 HIS A 94 -0.436 8.447 0.512 1.00 0.00 H new ATOM 0 HD2 HIS A 94 -1.883 6.421 3.461 1.00 0.00 H new ATOM 0 HE1 HIS A 94 -4.482 9.721 2.991 1.00 0.00 H new ATOM 0 HE2 HIS A 94 -3.907 7.644 4.433 1.00 0.00 H new