USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 333 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 305 THR OG1 : rot -99:sc= 1.26 USER MOD Set 1.2: A 307 GLN : amide:sc= -5.84! C(o=-4.6!,f=-3.4!) USER MOD Single : A 290 SER OG : rot 180:sc= 0.0393 USER MOD Single : A 291 THR OG1 : rot 180:sc= -0.867 USER MOD Single : A 293 SER OG : rot -140:sc= 0.0209 USER MOD Single : A 297 TYR OH : rot 180:sc= 0.448 USER MOD Single : A 301 HIS : no HE2:sc= -12! C(o=-12!,f=-6.4!) USER MOD Single : A 302 ASN : amide:sc=-0.00658 X(o=-0.0066,f=-0.0082) USER MOD Single : A 303 ASN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 306 THR OG1 : rot 43:sc= 0.0111 USER MOD Single : A 309 THR OG1 : rot 180:sc= 0 USER MOD Single : B 222 THR OG1 : rot 180:sc= 0.0158 USER MOD Single : B 227 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 43 N LEU A 282 -9.439 6.887 3.225 1.00 15.00 N ATOM 44 CA LEU A 282 -8.141 6.328 3.581 1.00 15.00 C ATOM 45 C LEU A 282 -7.848 6.598 5.057 1.00 15.00 C ATOM 46 O LEU A 282 -7.757 7.753 5.475 1.00 15.00 O ATOM 47 CB LEU A 282 -7.043 6.947 2.712 1.00 15.00 C ATOM 48 CG LEU A 282 -5.653 6.312 2.840 1.00 15.00 C ATOM 49 CD1 LEU A 282 -5.628 4.932 2.202 1.00 15.00 C ATOM 50 CD2 LEU A 282 -4.602 7.210 2.211 1.00 15.00 C ATOM 0 HA LEU A 282 -8.161 5.252 3.410 1.00 15.00 H new ATOM 0 HB2 LEU A 282 -7.354 6.887 1.669 1.00 15.00 H new ATOM 0 HB3 LEU A 282 -6.963 8.005 2.960 1.00 15.00 H new ATOM 0 HG LEU A 282 -5.424 6.199 3.900 1.00 15.00 H new ATOM 0 HD11 LEU A 282 -4.632 4.501 2.305 1.00 15.00 H new ATOM 0 HD12 LEU A 282 -6.355 4.289 2.698 1.00 15.00 H new ATOM 0 HD13 LEU A 282 -5.879 5.015 1.145 1.00 15.00 H new ATOM 0 HD21 LEU A 282 -3.621 6.746 2.310 1.00 15.00 H new ATOM 0 HD22 LEU A 282 -4.831 7.354 1.155 1.00 15.00 H new ATOM 0 HD23 LEU A 282 -4.599 8.176 2.716 1.00 15.00 H new ATOM 62 N PRO A 283 -7.724 5.539 5.867 1.00 15.00 N ATOM 63 CA PRO A 283 -7.443 5.660 7.301 1.00 15.00 C ATOM 64 C PRO A 283 -6.023 6.155 7.581 1.00 15.00 C ATOM 65 O PRO A 283 -5.067 5.725 6.929 1.00 15.00 O ATOM 66 CB PRO A 283 -7.617 4.228 7.831 1.00 15.00 C ATOM 67 CG PRO A 283 -8.292 3.474 6.733 1.00 15.00 C ATOM 68 CD PRO A 283 -7.859 4.135 5.460 1.00 15.00 C ATOM 0 HA PRO A 283 -8.100 6.388 7.776 1.00 15.00 H new ATOM 0 HB2 PRO A 283 -6.654 3.782 8.079 1.00 15.00 H new ATOM 0 HB3 PRO A 283 -8.217 4.217 8.741 1.00 15.00 H new ATOM 0 HG2 PRO A 283 -8.004 2.423 6.746 1.00 15.00 H new ATOM 0 HG3 PRO A 283 -9.376 3.509 6.843 1.00 15.00 H new ATOM 0 HD2 PRO A 283 -6.919 3.727 5.089 1.00 15.00 H new ATOM 0 HD3 PRO A 283 -8.596 4.011 4.666 1.00 15.00 H new ATOM 76 N PRO A 284 -5.868 7.059 8.565 1.00 15.00 N ATOM 77 CA PRO A 284 -4.553 7.564 8.981 1.00 15.00 C ATOM 78 C PRO A 284 -3.639 6.437 9.456 1.00 15.00 C ATOM 79 O PRO A 284 -4.027 5.617 10.289 1.00 15.00 O ATOM 80 CB PRO A 284 -4.873 8.518 10.138 1.00 15.00 C ATOM 81 CG PRO A 284 -6.251 8.160 10.576 1.00 15.00 C ATOM 82 CD PRO A 284 -6.958 7.656 9.352 1.00 15.00 C ATOM 0 HA PRO A 284 -4.023 8.046 8.160 1.00 15.00 H new ATOM 0 HB2 PRO A 284 -4.159 8.401 10.953 1.00 15.00 H new ATOM 0 HB3 PRO A 284 -4.821 9.558 9.816 1.00 15.00 H new ATOM 0 HG2 PRO A 284 -6.227 7.397 11.354 1.00 15.00 H new ATOM 0 HG3 PRO A 284 -6.764 9.026 10.994 1.00 15.00 H new ATOM 0 HD2 PRO A 284 -7.725 6.922 9.602 1.00 15.00 H new ATOM 0 HD3 PRO A 284 -7.453 8.462 8.810 1.00 15.00 H new ATOM 90 N GLY A 285 -2.424 6.411 8.926 1.00 15.00 N ATOM 91 CA GLY A 285 -1.507 5.329 9.223 1.00 15.00 C ATOM 92 C GLY A 285 -1.243 4.493 7.994 1.00 15.00 C ATOM 93 O GLY A 285 -0.303 3.699 7.950 1.00 15.00 O ATOM 0 H GLY A 285 -2.056 7.122 8.294 1.00 15.00 H new ATOM 0 HA2 GLY A 285 -0.568 5.736 9.599 1.00 15.00 H new ATOM 0 HA3 GLY A 285 -1.922 4.702 10.012 1.00 15.00 H new ATOM 97 N TRP A 286 -2.082 4.688 6.988 1.00 15.00 N ATOM 98 CA TRP A 286 -1.954 3.978 5.730 1.00 15.00 C ATOM 99 C TRP A 286 -1.076 4.738 4.767 1.00 15.00 C ATOM 100 O TRP A 286 -1.478 5.764 4.218 1.00 15.00 O ATOM 101 CB TRP A 286 -3.331 3.761 5.084 1.00 15.00 C ATOM 102 CG TRP A 286 -4.065 2.581 5.623 1.00 15.00 C ATOM 103 CD1 TRP A 286 -4.348 2.318 6.932 1.00 15.00 C ATOM 104 CD2 TRP A 286 -4.599 1.492 4.863 1.00 15.00 C ATOM 105 NE1 TRP A 286 -5.001 1.117 7.039 1.00 15.00 N ATOM 106 CE2 TRP A 286 -5.167 0.588 5.787 1.00 15.00 C ATOM 107 CE3 TRP A 286 -4.651 1.176 3.494 1.00 15.00 C ATOM 108 CZ2 TRP A 286 -5.764 -0.605 5.395 1.00 15.00 C ATOM 109 CZ3 TRP A 286 -5.240 -0.013 3.118 1.00 15.00 C ATOM 110 CH2 TRP A 286 -5.784 -0.893 4.060 1.00 15.00 C ATOM 0 H TRP A 286 -2.866 5.340 7.022 1.00 15.00 H new ATOM 0 HA TRP A 286 -1.498 3.012 5.947 1.00 15.00 H new ATOM 0 HB2 TRP A 286 -3.937 4.654 5.233 1.00 15.00 H new ATOM 0 HB3 TRP A 286 -3.203 3.638 4.009 1.00 15.00 H new ATOM 0 HD1 TRP A 286 -4.095 2.961 7.762 1.00 15.00 H new ATOM 0 HE1 TRP A 286 -5.313 0.687 7.910 1.00 15.00 H new ATOM 0 HE3 TRP A 286 -4.240 1.848 2.755 1.00 15.00 H new ATOM 0 HZ2 TRP A 286 -6.196 -1.279 6.120 1.00 15.00 H new ATOM 0 HZ3 TRP A 286 -5.282 -0.271 2.070 1.00 15.00 H new ATOM 0 HH2 TRP A 286 -6.229 -1.818 3.725 1.00 15.00 H new ATOM 121 N GLU A 287 0.128 4.240 4.576 1.00 15.00 N ATOM 122 CA GLU A 287 0.992 4.768 3.554 1.00 15.00 C ATOM 123 C GLU A 287 0.750 3.996 2.271 1.00 15.00 C ATOM 124 O GLU A 287 0.997 2.795 2.191 1.00 15.00 O ATOM 125 CB GLU A 287 2.454 4.703 3.995 1.00 15.00 C ATOM 126 CG GLU A 287 2.941 5.981 4.655 1.00 15.00 C ATOM 127 CD GLU A 287 2.159 6.353 5.896 1.00 15.00 C ATOM 128 OE1 GLU A 287 2.258 5.629 6.901 1.00 15.00 O1- ATOM 129 OE2 GLU A 287 1.455 7.385 5.870 1.00 15.00 O ATOM 0 H GLU A 287 0.525 3.472 5.117 1.00 15.00 H new ATOM 0 HA GLU A 287 0.767 5.820 3.379 1.00 15.00 H new ATOM 0 HB2 GLU A 287 2.580 3.873 4.690 1.00 15.00 H new ATOM 0 HB3 GLU A 287 3.079 4.490 3.128 1.00 15.00 H new ATOM 0 HG2 GLU A 287 3.993 5.867 4.918 1.00 15.00 H new ATOM 0 HG3 GLU A 287 2.879 6.799 3.937 1.00 15.00 H new ATOM 136 N VAL A 288 0.214 4.683 1.284 1.00 15.00 N ATOM 137 CA VAL A 288 -0.136 4.049 0.032 1.00 15.00 C ATOM 138 C VAL A 288 1.039 4.113 -0.934 1.00 15.00 C ATOM 139 O VAL A 288 1.352 5.164 -1.498 1.00 15.00 O ATOM 140 CB VAL A 288 -1.412 4.683 -0.581 1.00 15.00 C ATOM 141 CG1 VAL A 288 -1.409 6.196 -0.426 1.00 15.00 C ATOM 142 CG2 VAL A 288 -1.567 4.303 -2.044 1.00 15.00 C ATOM 0 H VAL A 288 0.011 5.682 1.325 1.00 15.00 H new ATOM 0 HA VAL A 288 -0.361 3.000 0.226 1.00 15.00 H new ATOM 0 HB VAL A 288 -2.265 4.286 -0.031 1.00 15.00 H new ATOM 0 HG11 VAL A 288 -2.317 6.609 -0.866 1.00 15.00 H new ATOM 0 HG12 VAL A 288 -1.369 6.453 0.632 1.00 15.00 H new ATOM 0 HG13 VAL A 288 -0.538 6.612 -0.933 1.00 15.00 H new ATOM 0 HG21 VAL A 288 -2.470 4.762 -2.446 1.00 15.00 H new ATOM 0 HG22 VAL A 288 -0.701 4.654 -2.605 1.00 15.00 H new ATOM 0 HG23 VAL A 288 -1.641 3.219 -2.133 1.00 15.00 H new ATOM 152 N ARG A 289 1.708 2.981 -1.096 1.00 15.00 N ATOM 153 CA ARG A 289 2.892 2.932 -1.925 1.00 15.00 C ATOM 154 C ARG A 289 2.492 2.435 -3.313 1.00 15.00 C ATOM 155 O ARG A 289 2.319 1.240 -3.538 1.00 15.00 O ATOM 156 CB ARG A 289 3.966 2.047 -1.249 1.00 15.00 C ATOM 157 CG ARG A 289 5.403 2.282 -1.723 1.00 15.00 C ATOM 158 CD ARG A 289 5.595 1.917 -3.190 1.00 15.00 C ATOM 159 NE ARG A 289 6.918 2.275 -3.714 1.00 15.00 N ATOM 160 CZ ARG A 289 7.944 1.420 -3.809 1.00 15.00 C ATOM 161 NH1 ARG A 289 7.887 0.226 -3.237 1.00 15.00 N1+ ATOM 162 NH2 ARG A 289 9.047 1.773 -4.454 1.00 15.00 N ATOM 0 H ARG A 289 1.450 2.093 -0.666 1.00 15.00 H new ATOM 0 HA ARG A 289 3.335 3.921 -2.041 1.00 15.00 H new ATOM 0 HB2 ARG A 289 3.925 2.213 -0.173 1.00 15.00 H new ATOM 0 HB3 ARG A 289 3.711 1.001 -1.420 1.00 15.00 H new ATOM 0 HG2 ARG A 289 5.666 3.329 -1.574 1.00 15.00 H new ATOM 0 HG3 ARG A 289 6.086 1.692 -1.112 1.00 15.00 H new ATOM 0 HD2 ARG A 289 5.443 0.845 -3.312 1.00 15.00 H new ATOM 0 HD3 ARG A 289 4.830 2.417 -3.784 1.00 15.00 H new ATOM 0 HE ARG A 289 7.065 3.235 -4.025 1.00 15.00 H new ATOM 0 HH11 ARG A 289 7.055 -0.051 -2.717 1.00 15.00 H new ATOM 0 HH12 ARG A 289 8.676 -0.416 -3.317 1.00 15.00 H new ATOM 0 HH21 ARG A 289 9.115 2.698 -4.879 1.00 15.00 H new ATOM 0 HH22 ARG A 289 9.827 1.120 -4.525 1.00 15.00 H new ATOM 176 N SER A 290 2.271 3.373 -4.223 1.00 15.00 N ATOM 177 CA SER A 290 1.818 3.047 -5.564 1.00 15.00 C ATOM 178 C SER A 290 2.980 3.066 -6.546 1.00 15.00 C ATOM 179 O SER A 290 3.671 4.073 -6.689 1.00 15.00 O ATOM 180 CB SER A 290 0.732 4.038 -5.977 1.00 15.00 C ATOM 181 OG SER A 290 0.914 5.283 -5.320 1.00 15.00 O ATOM 0 H SER A 290 2.399 4.371 -4.054 1.00 15.00 H new ATOM 0 HA SER A 290 1.403 2.039 -5.572 1.00 15.00 H new ATOM 0 HB2 SER A 290 0.757 4.184 -7.057 1.00 15.00 H new ATOM 0 HB3 SER A 290 -0.250 3.632 -5.733 1.00 15.00 H new ATOM 0 HG SER A 290 0.210 5.906 -5.598 1.00 15.00 H new ATOM 187 N THR A 291 3.197 1.951 -7.221 1.00 15.00 N ATOM 188 CA THR A 291 4.339 1.826 -8.106 1.00 15.00 C ATOM 189 C THR A 291 3.931 1.962 -9.571 1.00 15.00 C ATOM 190 O THR A 291 2.813 1.593 -9.955 1.00 15.00 O ATOM 191 CB THR A 291 5.069 0.490 -7.885 1.00 15.00 C ATOM 192 OG1 THR A 291 4.143 -0.599 -7.992 1.00 15.00 O ATOM 193 CG2 THR A 291 5.733 0.465 -6.514 1.00 15.00 C ATOM 0 H THR A 291 2.601 1.125 -7.173 1.00 15.00 H new ATOM 0 HA THR A 291 5.021 2.641 -7.864 1.00 15.00 H new ATOM 0 HB THR A 291 5.838 0.386 -8.651 1.00 15.00 H new ATOM 0 HG1 THR A 291 4.616 -1.446 -7.852 1.00 15.00 H new ATOM 0 HG21 THR A 291 6.245 -0.487 -6.375 1.00 15.00 H new ATOM 0 HG22 THR A 291 6.455 1.278 -6.445 1.00 15.00 H new ATOM 0 HG23 THR A 291 4.975 0.586 -5.740 1.00 15.00 H new ATOM 201 N VAL A 292 4.863 2.474 -10.378 1.00 15.00 N ATOM 202 CA VAL A 292 4.623 2.774 -11.791 1.00 15.00 C ATOM 203 C VAL A 292 4.249 1.518 -12.589 1.00 15.00 C ATOM 204 O VAL A 292 3.742 1.605 -13.707 1.00 15.00 O ATOM 205 CB VAL A 292 5.861 3.455 -12.423 1.00 15.00 C ATOM 206 CG1 VAL A 292 7.043 2.495 -12.501 1.00 15.00 C ATOM 207 CG2 VAL A 292 5.534 4.029 -13.794 1.00 15.00 C ATOM 0 H VAL A 292 5.810 2.693 -10.068 1.00 15.00 H new ATOM 0 HA VAL A 292 3.777 3.460 -11.834 1.00 15.00 H new ATOM 0 HB VAL A 292 6.147 4.282 -11.773 1.00 15.00 H new ATOM 0 HG11 VAL A 292 7.896 3.004 -12.950 1.00 15.00 H new ATOM 0 HG12 VAL A 292 7.307 2.160 -11.498 1.00 15.00 H new ATOM 0 HG13 VAL A 292 6.772 1.634 -13.112 1.00 15.00 H new ATOM 0 HG21 VAL A 292 6.423 4.501 -14.212 1.00 15.00 H new ATOM 0 HG22 VAL A 292 5.203 3.227 -14.455 1.00 15.00 H new ATOM 0 HG23 VAL A 292 4.741 4.771 -13.698 1.00 15.00 H new ATOM 217 N SER A 293 4.492 0.354 -11.999 1.00 15.00 N ATOM 218 CA SER A 293 4.111 -0.916 -12.603 1.00 15.00 C ATOM 219 C SER A 293 2.594 -0.997 -12.806 1.00 15.00 C ATOM 220 O SER A 293 2.096 -1.879 -13.509 1.00 15.00 O ATOM 221 CB SER A 293 4.580 -2.070 -11.720 1.00 15.00 C ATOM 222 OG SER A 293 5.880 -1.824 -11.208 1.00 15.00 O ATOM 0 H SER A 293 4.955 0.264 -11.095 1.00 15.00 H new ATOM 0 HA SER A 293 4.589 -0.988 -13.580 1.00 15.00 H new ATOM 0 HB2 SER A 293 3.881 -2.209 -10.895 1.00 15.00 H new ATOM 0 HB3 SER A 293 4.581 -2.996 -12.296 1.00 15.00 H new ATOM 0 HG SER A 293 6.400 -2.655 -11.223 1.00 15.00 H new ATOM 228 N GLY A 294 1.868 -0.091 -12.157 1.00 15.00 N ATOM 229 CA GLY A 294 0.423 -0.082 -12.251 1.00 15.00 C ATOM 230 C GLY A 294 -0.201 -0.934 -11.173 1.00 15.00 C ATOM 231 O GLY A 294 -1.213 -1.601 -11.396 1.00 15.00 O ATOM 0 H GLY A 294 2.260 0.641 -11.564 1.00 15.00 H new ATOM 0 HA2 GLY A 294 0.057 0.941 -12.166 1.00 15.00 H new ATOM 0 HA3 GLY A 294 0.118 -0.450 -13.231 1.00 15.00 H new ATOM 235 N ARG A 295 0.411 -0.911 -9.997 1.00 15.00 N ATOM 236 CA ARG A 295 -0.041 -1.733 -8.887 1.00 15.00 C ATOM 237 C ARG A 295 0.086 -0.979 -7.570 1.00 15.00 C ATOM 238 O ARG A 295 1.166 -0.501 -7.205 1.00 15.00 O ATOM 239 CB ARG A 295 0.751 -3.048 -8.839 1.00 15.00 C ATOM 240 CG ARG A 295 2.255 -2.855 -8.918 1.00 15.00 C ATOM 241 CD ARG A 295 3.005 -4.175 -8.870 1.00 15.00 C ATOM 242 NE ARG A 295 4.440 -3.984 -9.087 1.00 15.00 N ATOM 243 CZ ARG A 295 5.344 -4.965 -9.060 1.00 15.00 C ATOM 244 NH1 ARG A 295 4.980 -6.211 -8.777 1.00 15.00 N1+ ATOM 245 NH2 ARG A 295 6.619 -4.693 -9.319 1.00 15.00 N ATOM 0 H ARG A 295 1.223 -0.330 -9.788 1.00 15.00 H new ATOM 0 HA ARG A 295 -1.094 -1.970 -9.040 1.00 15.00 H new ATOM 0 HB2 ARG A 295 0.509 -3.575 -7.916 1.00 15.00 H new ATOM 0 HB3 ARG A 295 0.431 -3.685 -9.663 1.00 15.00 H new ATOM 0 HG2 ARG A 295 2.505 -2.330 -9.840 1.00 15.00 H new ATOM 0 HG3 ARG A 295 2.583 -2.223 -8.093 1.00 15.00 H new ATOM 0 HD2 ARG A 295 2.842 -4.652 -7.904 1.00 15.00 H new ATOM 0 HD3 ARG A 295 2.607 -4.849 -9.629 1.00 15.00 H new ATOM 0 HE ARG A 295 4.771 -3.037 -9.271 1.00 15.00 H new ATOM 0 HH11 ARG A 295 4.003 -6.424 -8.578 1.00 15.00 H new ATOM 0 HH12 ARG A 295 5.678 -6.955 -8.759 1.00 15.00 H new ATOM 0 HH21 ARG A 295 6.903 -3.738 -9.537 1.00 15.00 H new ATOM 0 HH22 ARG A 295 7.314 -5.439 -9.300 1.00 15.00 H new ATOM 259 N ILE A 296 -1.032 -0.860 -6.874 1.00 15.00 N ATOM 260 CA ILE A 296 -1.053 -0.253 -5.558 1.00 15.00 C ATOM 261 C ILE A 296 -0.824 -1.336 -4.512 1.00 15.00 C ATOM 262 O ILE A 296 -1.327 -2.453 -4.653 1.00 15.00 O ATOM 263 CB ILE A 296 -2.391 0.482 -5.294 1.00 15.00 C ATOM 264 CG1 ILE A 296 -2.286 1.358 -4.047 1.00 15.00 C ATOM 265 CG2 ILE A 296 -3.547 -0.505 -5.148 1.00 15.00 C ATOM 266 CD1 ILE A 296 -3.532 2.171 -3.781 1.00 15.00 C ATOM 0 H ILE A 296 -1.943 -1.179 -7.204 1.00 15.00 H new ATOM 0 HA ILE A 296 -0.259 0.492 -5.500 1.00 15.00 H new ATOM 0 HB ILE A 296 -2.595 1.118 -6.156 1.00 15.00 H new ATOM 0 HG12 ILE A 296 -2.082 0.725 -3.183 1.00 15.00 H new ATOM 0 HG13 ILE A 296 -1.437 2.033 -4.156 1.00 15.00 H new ATOM 0 HG21 ILE A 296 -4.471 0.042 -4.964 1.00 15.00 H new ATOM 0 HG22 ILE A 296 -3.646 -1.087 -6.064 1.00 15.00 H new ATOM 0 HG23 ILE A 296 -3.349 -1.176 -4.312 1.00 15.00 H new ATOM 0 HD11 ILE A 296 -3.390 2.770 -2.882 1.00 15.00 H new ATOM 0 HD12 ILE A 296 -3.725 2.829 -4.629 1.00 15.00 H new ATOM 0 HD13 ILE A 296 -4.380 1.501 -3.641 1.00 15.00 H new ATOM 278 N TYR A 297 -0.042 -1.037 -3.493 1.00 15.00 N ATOM 279 CA TYR A 297 0.277 -2.048 -2.505 1.00 15.00 C ATOM 280 C TYR A 297 0.512 -1.351 -1.192 1.00 15.00 C ATOM 281 O TYR A 297 1.192 -0.316 -1.122 1.00 15.00 O ATOM 282 CB TYR A 297 1.451 -2.964 -2.930 1.00 15.00 C ATOM 283 CG TYR A 297 2.850 -2.544 -2.533 1.00 15.00 C ATOM 284 CD1 TYR A 297 3.462 -1.440 -3.095 1.00 15.00 C ATOM 285 CD2 TYR A 297 3.571 -3.292 -1.603 1.00 15.00 C ATOM 286 CE1 TYR A 297 4.747 -1.087 -2.740 1.00 15.00 C ATOM 287 CE2 TYR A 297 4.854 -2.940 -1.244 1.00 15.00 C ATOM 288 CZ TYR A 297 5.437 -1.838 -1.814 1.00 15.00 C ATOM 289 OH TYR A 297 6.714 -1.480 -1.452 1.00 15.00 O ATOM 0 H TYR A 297 0.377 -0.121 -3.329 1.00 15.00 H new ATOM 0 HA TYR A 297 -0.562 -2.736 -2.404 1.00 15.00 H new ATOM 0 HB2 TYR A 297 1.269 -3.956 -2.517 1.00 15.00 H new ATOM 0 HB3 TYR A 297 1.425 -3.061 -4.015 1.00 15.00 H new ATOM 0 HD1 TYR A 297 2.927 -0.846 -3.821 1.00 15.00 H new ATOM 0 HD2 TYR A 297 3.116 -4.163 -1.156 1.00 15.00 H new ATOM 0 HE1 TYR A 297 5.212 -0.222 -3.188 1.00 15.00 H new ATOM 0 HE2 TYR A 297 5.396 -3.528 -0.519 1.00 15.00 H new ATOM 0 HH TYR A 297 7.056 -2.115 -0.788 1.00 15.00 H new ATOM 299 N PHE A 298 -0.084 -1.876 -0.160 1.00 15.00 N ATOM 300 CA PHE A 298 -0.148 -1.157 1.061 1.00 15.00 C ATOM 301 C PHE A 298 0.948 -1.446 2.025 1.00 15.00 C ATOM 302 O PHE A 298 1.305 -2.590 2.275 1.00 15.00 O ATOM 303 CB PHE A 298 -1.482 -1.345 1.707 1.00 15.00 C ATOM 304 CG PHE A 298 -2.282 -0.167 1.398 1.00 15.00 C ATOM 305 CD1 PHE A 298 -1.901 1.046 1.929 1.00 15.00 C ATOM 306 CD2 PHE A 298 -3.363 -0.241 0.555 1.00 15.00 C ATOM 307 CE1 PHE A 298 -2.596 2.173 1.638 1.00 15.00 C ATOM 308 CE2 PHE A 298 -4.069 0.890 0.259 1.00 15.00 C ATOM 309 CZ PHE A 298 -3.678 2.092 0.806 1.00 15.00 C ATOM 0 H PHE A 298 -0.527 -2.794 -0.148 1.00 15.00 H new ATOM 0 HA PHE A 298 -0.008 -0.112 0.784 1.00 15.00 H new ATOM 0 HB2 PHE A 298 -1.966 -2.247 1.334 1.00 15.00 H new ATOM 0 HB3 PHE A 298 -1.374 -1.464 2.785 1.00 15.00 H new ATOM 0 HD1 PHE A 298 -1.042 1.099 2.582 1.00 15.00 H new ATOM 0 HD2 PHE A 298 -3.654 -1.189 0.128 1.00 15.00 H new ATOM 0 HE1 PHE A 298 -2.299 3.123 2.058 1.00 15.00 H new ATOM 0 HE2 PHE A 298 -4.925 0.842 -0.397 1.00 15.00 H new ATOM 0 HZ PHE A 298 -4.236 2.987 0.574 1.00 15.00 H new ATOM 319 N VAL A 299 1.426 -0.363 2.596 1.00 15.00 N ATOM 320 CA VAL A 299 2.442 -0.398 3.600 1.00 15.00 C ATOM 321 C VAL A 299 1.973 0.405 4.815 1.00 15.00 C ATOM 322 O VAL A 299 2.111 1.629 4.890 1.00 15.00 O ATOM 323 CB VAL A 299 3.789 0.141 3.050 1.00 15.00 C ATOM 324 CG1 VAL A 299 4.266 -0.700 1.874 1.00 15.00 C ATOM 325 CG2 VAL A 299 3.657 1.586 2.602 1.00 15.00 C ATOM 0 H VAL A 299 1.108 0.578 2.365 1.00 15.00 H new ATOM 0 HA VAL A 299 2.614 -1.431 3.903 1.00 15.00 H new ATOM 0 HB VAL A 299 4.517 0.082 3.859 1.00 15.00 H new ATOM 0 HG11 VAL A 299 5.212 -0.305 1.504 1.00 15.00 H new ATOM 0 HG12 VAL A 299 4.406 -1.732 2.197 1.00 15.00 H new ATOM 0 HG13 VAL A 299 3.522 -0.667 1.078 1.00 15.00 H new ATOM 0 HG21 VAL A 299 4.616 1.938 2.221 1.00 15.00 H new ATOM 0 HG22 VAL A 299 2.906 1.656 1.815 1.00 15.00 H new ATOM 0 HG23 VAL A 299 3.354 2.203 3.448 1.00 15.00 H new ATOM 335 N ASP A 300 1.346 -0.270 5.750 1.00 15.00 N ATOM 336 CA ASP A 300 0.997 0.378 6.992 1.00 15.00 C ATOM 337 C ASP A 300 2.163 0.183 7.938 1.00 15.00 C ATOM 338 O ASP A 300 2.602 -0.949 8.182 1.00 15.00 O ATOM 339 CB ASP A 300 -0.320 -0.159 7.570 1.00 15.00 C ATOM 340 CG ASP A 300 -0.170 -0.666 8.992 1.00 15.00 C ATOM 341 OD1 ASP A 300 -0.070 0.163 9.924 1.00 15.00 O1- ATOM 342 OD2 ASP A 300 -0.122 -1.890 9.178 1.00 15.00 O ATOM 0 H ASP A 300 1.071 -1.250 5.678 1.00 15.00 H new ATOM 0 HA ASP A 300 0.820 1.441 6.830 1.00 15.00 H new ATOM 0 HB2 ASP A 300 -1.071 0.631 7.547 1.00 15.00 H new ATOM 0 HB3 ASP A 300 -0.687 -0.967 6.937 1.00 15.00 H new ATOM 347 N HIS A 301 2.692 1.296 8.425 1.00 15.00 N ATOM 348 CA HIS A 301 3.974 1.287 9.103 1.00 15.00 C ATOM 349 C HIS A 301 3.837 0.974 10.590 1.00 15.00 C ATOM 350 O HIS A 301 4.817 0.601 11.233 1.00 15.00 O ATOM 351 CB HIS A 301 4.702 2.631 8.956 1.00 15.00 C ATOM 352 CG HIS A 301 4.953 3.117 7.551 1.00 15.00 C ATOM 353 ND1 HIS A 301 5.088 4.451 7.258 1.00 15.00 N ATOM 354 CD2 HIS A 301 5.228 2.461 6.399 1.00 15.00 C ATOM 355 CE1 HIS A 301 5.445 4.592 6.001 1.00 15.00 C ATOM 356 NE2 HIS A 301 5.555 3.398 5.446 1.00 15.00 N ATOM 0 H HIS A 301 2.252 2.214 8.362 1.00 15.00 H new ATOM 0 HA HIS A 301 4.556 0.500 8.624 1.00 15.00 H new ATOM 0 HB2 HIS A 301 4.122 3.391 9.480 1.00 15.00 H new ATOM 0 HB3 HIS A 301 5.662 2.555 9.466 1.00 15.00 H new ATOM 0 HD1 HIS A 301 4.935 5.216 7.915 1.00 15.00 H new ATOM 0 HD2 HIS A 301 5.196 1.391 6.254 1.00 15.00 H new ATOM 0 HE1 HIS A 301 5.620 5.533 5.502 1.00 15.00 H new ATOM 365 N ASN A 302 2.642 1.137 11.149 1.00 15.00 N ATOM 366 CA ASN A 302 2.484 1.007 12.596 1.00 15.00 C ATOM 367 C ASN A 302 1.955 -0.366 12.994 1.00 15.00 C ATOM 368 O ASN A 302 2.317 -0.891 14.049 1.00 15.00 O ATOM 369 CB ASN A 302 1.602 2.124 13.176 1.00 15.00 C ATOM 370 CG ASN A 302 0.195 2.142 12.611 1.00 15.00 C ATOM 371 OD1 ASN A 302 -0.067 2.789 11.599 1.00 15.00 O ATOM 372 ND2 ASN A 302 -0.723 1.457 13.275 1.00 15.00 N ATOM 0 H ASN A 302 1.786 1.354 10.638 1.00 15.00 H new ATOM 0 HA ASN A 302 3.480 1.111 13.027 1.00 15.00 H new ATOM 0 HB2 ASN A 302 1.548 2.008 14.258 1.00 15.00 H new ATOM 0 HB3 ASN A 302 2.075 3.087 12.982 1.00 15.00 H new ATOM 0 HD21 ASN A 302 -1.690 1.453 12.951 1.00 15.00 H new ATOM 0 HD22 ASN A 302 -0.463 0.933 14.111 1.00 15.00 H new ATOM 379 N ASN A 303 1.074 -0.939 12.186 1.00 15.00 N ATOM 380 CA ASN A 303 0.626 -2.309 12.424 1.00 15.00 C ATOM 381 C ASN A 303 1.477 -3.298 11.632 1.00 15.00 C ATOM 382 O ASN A 303 1.452 -4.503 11.897 1.00 15.00 O ATOM 383 CB ASN A 303 -0.856 -2.482 12.076 1.00 15.00 C ATOM 384 CG ASN A 303 -1.776 -1.726 13.016 1.00 15.00 C ATOM 385 OD1 ASN A 303 -1.490 -1.577 14.205 1.00 15.00 O ATOM 386 ND2 ASN A 303 -2.884 -1.228 12.489 1.00 15.00 N ATOM 0 H ASN A 303 0.659 -0.487 11.371 1.00 15.00 H new ATOM 0 HA ASN A 303 0.747 -2.516 13.487 1.00 15.00 H new ATOM 0 HB2 ASN A 303 -1.027 -2.139 11.055 1.00 15.00 H new ATOM 0 HB3 ASN A 303 -1.109 -3.542 12.103 1.00 15.00 H new ATOM 0 HD21 ASN A 303 -3.534 -0.701 13.072 1.00 15.00 H new ATOM 0 HD22 ASN A 303 -3.088 -1.372 11.500 1.00 15.00 H new ATOM 393 N ARG A 304 2.227 -2.770 10.663 1.00 15.00 N ATOM 394 CA ARG A 304 3.113 -3.558 9.816 1.00 15.00 C ATOM 395 C ARG A 304 2.342 -4.631 9.057 1.00 15.00 C ATOM 396 O ARG A 304 2.293 -5.798 9.457 1.00 15.00 O ATOM 397 CB ARG A 304 4.257 -4.178 10.624 1.00 15.00 C ATOM 398 CG ARG A 304 5.257 -4.954 9.779 1.00 15.00 C ATOM 399 CD ARG A 304 6.353 -5.554 10.641 1.00 15.00 C ATOM 400 NE ARG A 304 5.807 -6.434 11.671 1.00 15.00 N ATOM 401 CZ ARG A 304 6.075 -6.317 12.972 1.00 15.00 C ATOM 402 NH1 ARG A 304 6.924 -5.393 13.399 1.00 15.00 N1+ ATOM 403 NH2 ARG A 304 5.505 -7.137 13.846 1.00 15.00 N ATOM 0 H ARG A 304 2.234 -1.774 10.445 1.00 15.00 H new ATOM 0 HA ARG A 304 3.552 -2.878 9.086 1.00 15.00 H new ATOM 0 HB2 ARG A 304 4.783 -3.386 11.157 1.00 15.00 H new ATOM 0 HB3 ARG A 304 3.837 -4.845 11.377 1.00 15.00 H new ATOM 0 HG2 ARG A 304 4.742 -5.747 9.237 1.00 15.00 H new ATOM 0 HG3 ARG A 304 5.698 -4.293 9.033 1.00 15.00 H new ATOM 0 HD2 ARG A 304 7.045 -6.114 10.012 1.00 15.00 H new ATOM 0 HD3 ARG A 304 6.926 -4.754 11.111 1.00 15.00 H new ATOM 0 HE ARG A 304 5.182 -7.185 11.377 1.00 15.00 H new ATOM 0 HH11 ARG A 304 7.375 -4.768 12.731 1.00 15.00 H new ATOM 0 HH12 ARG A 304 7.126 -5.307 14.395 1.00 15.00 H new ATOM 0 HH21 ARG A 304 4.860 -7.859 13.523 1.00 15.00 H new ATOM 0 HH22 ARG A 304 5.711 -7.046 14.841 1.00 15.00 H new ATOM 417 N THR A 305 1.686 -4.214 7.991 1.00 15.00 N ATOM 418 CA THR A 305 0.997 -5.152 7.122 1.00 15.00 C ATOM 419 C THR A 305 0.969 -4.632 5.690 1.00 15.00 C ATOM 420 O THR A 305 0.975 -3.417 5.456 1.00 15.00 O ATOM 421 CB THR A 305 -0.436 -5.468 7.629 1.00 15.00 C ATOM 422 OG1 THR A 305 -1.104 -6.351 6.721 1.00 15.00 O ATOM 423 CG2 THR A 305 -1.266 -4.208 7.804 1.00 15.00 C ATOM 0 H THR A 305 1.615 -3.237 7.706 1.00 15.00 H new ATOM 0 HA THR A 305 1.555 -6.088 7.140 1.00 15.00 H new ATOM 0 HB THR A 305 -0.332 -5.947 8.602 1.00 15.00 H new ATOM 0 HG1 THR A 305 -1.693 -5.832 6.134 1.00 15.00 H new ATOM 0 HG21 THR A 305 -2.261 -4.474 8.160 1.00 15.00 H new ATOM 0 HG22 THR A 305 -0.784 -3.553 8.530 1.00 15.00 H new ATOM 0 HG23 THR A 305 -1.349 -3.691 6.848 1.00 15.00 H new ATOM 431 N THR A 306 0.960 -5.556 4.739 1.00 15.00 N ATOM 432 CA THR A 306 0.994 -5.218 3.328 1.00 15.00 C ATOM 433 C THR A 306 -0.238 -5.759 2.611 1.00 15.00 C ATOM 434 O THR A 306 -0.428 -6.969 2.514 1.00 15.00 O ATOM 435 CB THR A 306 2.271 -5.771 2.668 1.00 15.00 C ATOM 436 OG1 THR A 306 2.546 -7.087 3.166 1.00 15.00 O ATOM 437 CG2 THR A 306 3.458 -4.865 2.941 1.00 15.00 C ATOM 0 H THR A 306 0.929 -6.558 4.926 1.00 15.00 H new ATOM 0 HA THR A 306 0.997 -4.131 3.244 1.00 15.00 H new ATOM 0 HB THR A 306 2.108 -5.814 1.591 1.00 15.00 H new ATOM 0 HG1 THR A 306 1.714 -7.603 3.204 1.00 15.00 H new ATOM 0 HG21 THR A 306 4.347 -5.277 2.464 1.00 15.00 H new ATOM 0 HG22 THR A 306 3.258 -3.872 2.539 1.00 15.00 H new ATOM 0 HG23 THR A 306 3.622 -4.794 4.016 1.00 15.00 H new ATOM 445 N GLN A 307 -1.076 -4.858 2.111 1.00 15.00 N ATOM 446 CA GLN A 307 -2.351 -5.255 1.514 1.00 15.00 C ATOM 447 C GLN A 307 -2.488 -4.787 0.072 1.00 15.00 C ATOM 448 O GLN A 307 -2.255 -3.625 -0.235 1.00 15.00 O ATOM 449 CB GLN A 307 -3.556 -4.723 2.314 1.00 15.00 C ATOM 450 CG GLN A 307 -3.310 -3.494 3.179 1.00 15.00 C ATOM 451 CD GLN A 307 -2.506 -3.781 4.426 1.00 15.00 C ATOM 452 OE1 GLN A 307 -2.547 -4.882 4.970 1.00 15.00 O ATOM 453 NE2 GLN A 307 -1.771 -2.784 4.891 1.00 15.00 N ATOM 0 H GLN A 307 -0.900 -3.853 2.106 1.00 15.00 H new ATOM 0 HA GLN A 307 -2.351 -6.345 1.538 1.00 15.00 H new ATOM 0 HB2 GLN A 307 -4.356 -4.491 1.611 1.00 15.00 H new ATOM 0 HB3 GLN A 307 -3.919 -5.525 2.957 1.00 15.00 H new ATOM 0 HG2 GLN A 307 -2.789 -2.742 2.587 1.00 15.00 H new ATOM 0 HG3 GLN A 307 -4.270 -3.065 3.467 1.00 15.00 H new ATOM 0 HE21 GLN A 307 -1.766 -1.886 4.408 1.00 15.00 H new ATOM 0 HE22 GLN A 307 -1.209 -2.914 5.732 1.00 15.00 H new ATOM 462 N PHE A 308 -2.900 -5.693 -0.803 1.00 15.00 N ATOM 463 CA PHE A 308 -3.240 -5.321 -2.171 1.00 15.00 C ATOM 464 C PHE A 308 -4.668 -4.791 -2.239 1.00 15.00 C ATOM 465 O PHE A 308 -5.073 -4.194 -3.236 1.00 15.00 O ATOM 466 CB PHE A 308 -3.072 -6.502 -3.132 1.00 15.00 C ATOM 467 CG PHE A 308 -1.657 -6.698 -3.600 1.00 15.00 C ATOM 468 CD1 PHE A 308 -0.921 -5.621 -4.068 1.00 15.00 C ATOM 469 CD2 PHE A 308 -1.067 -7.949 -3.585 1.00 15.00 C ATOM 470 CE1 PHE A 308 0.376 -5.787 -4.510 1.00 15.00 C ATOM 471 CE2 PHE A 308 0.227 -8.118 -4.024 1.00 15.00 C ATOM 472 CZ PHE A 308 0.950 -7.037 -4.486 1.00 15.00 C ATOM 0 H PHE A 308 -3.007 -6.685 -0.593 1.00 15.00 H new ATOM 0 HA PHE A 308 -2.552 -4.534 -2.480 1.00 15.00 H new ATOM 0 HB2 PHE A 308 -3.413 -7.413 -2.639 1.00 15.00 H new ATOM 0 HB3 PHE A 308 -3.715 -6.349 -3.999 1.00 15.00 H new ATOM 0 HD1 PHE A 308 -1.368 -4.638 -4.087 1.00 15.00 H new ATOM 0 HD2 PHE A 308 -1.626 -8.800 -3.226 1.00 15.00 H new ATOM 0 HE1 PHE A 308 0.938 -4.939 -4.873 1.00 15.00 H new ATOM 0 HE2 PHE A 308 0.678 -9.099 -4.007 1.00 15.00 H new ATOM 0 HZ PHE A 308 1.965 -7.172 -4.828 1.00 15.00 H new ATOM 482 N THR A 309 -5.428 -5.037 -1.180 1.00 15.00 N ATOM 483 CA THR A 309 -6.795 -4.551 -1.090 1.00 15.00 C ATOM 484 C THR A 309 -6.812 -3.073 -0.703 1.00 15.00 C ATOM 485 O THR A 309 -6.539 -2.715 0.448 1.00 15.00 O ATOM 486 CB THR A 309 -7.600 -5.366 -0.061 1.00 15.00 C ATOM 487 OG1 THR A 309 -7.391 -6.768 -0.288 1.00 15.00 O ATOM 488 CG2 THR A 309 -9.086 -5.049 -0.155 1.00 15.00 C ATOM 0 H THR A 309 -5.118 -5.573 -0.369 1.00 15.00 H new ATOM 0 HA THR A 309 -7.258 -4.669 -2.070 1.00 15.00 H new ATOM 0 HB THR A 309 -7.254 -5.097 0.937 1.00 15.00 H new ATOM 0 HG1 THR A 309 -7.902 -7.285 0.369 1.00 15.00 H new ATOM 0 HG21 THR A 309 -9.631 -5.638 0.583 1.00 15.00 H new ATOM 0 HG22 THR A 309 -9.245 -3.988 0.039 1.00 15.00 H new ATOM 0 HG23 THR A 309 -9.448 -5.293 -1.154 1.00 15.00 H new ATOM 496 N ASP A 310 -7.120 -2.228 -1.672 1.00 15.00 N ATOM 497 CA ASP A 310 -7.128 -0.785 -1.465 1.00 15.00 C ATOM 498 C ASP A 310 -8.537 -0.269 -1.170 1.00 15.00 C ATOM 499 O ASP A 310 -9.504 -0.658 -1.829 1.00 15.00 O ATOM 500 CB ASP A 310 -6.568 -0.070 -2.694 1.00 15.00 C ATOM 501 CG ASP A 310 -6.777 1.421 -2.617 1.00 15.00 C ATOM 502 OD1 ASP A 310 -6.022 2.099 -1.898 1.00 15.00 O ATOM 503 OD2 ASP A 310 -7.720 1.913 -3.257 1.00 15.00 O1- ATOM 0 H ASP A 310 -7.370 -2.517 -2.618 1.00 15.00 H new ATOM 0 HA ASP A 310 -6.498 -0.573 -0.601 1.00 15.00 H new ATOM 0 HB2 ASP A 310 -5.503 -0.284 -2.785 1.00 15.00 H new ATOM 0 HB3 ASP A 310 -7.049 -0.459 -3.592 1.00 15.00 H new ATOM 508 N PRO A 311 -8.658 0.622 -0.173 1.00 15.00 N ATOM 509 CA PRO A 311 -9.924 1.253 0.195 1.00 15.00 C ATOM 510 C PRO A 311 -10.261 2.485 -0.653 1.00 15.00 C ATOM 511 O PRO A 311 -11.393 2.974 -0.614 1.00 15.00 O ATOM 512 CB PRO A 311 -9.685 1.660 1.645 1.00 15.00 C ATOM 513 CG PRO A 311 -8.231 1.986 1.698 1.00 15.00 C ATOM 514 CD PRO A 311 -7.555 1.075 0.702 1.00 15.00 C ATOM 0 HA PRO A 311 -10.769 0.581 0.041 1.00 15.00 H new ATOM 0 HB2 PRO A 311 -10.296 2.518 1.924 1.00 15.00 H new ATOM 0 HB3 PRO A 311 -9.937 0.852 2.332 1.00 15.00 H new ATOM 0 HG2 PRO A 311 -8.058 3.033 1.447 1.00 15.00 H new ATOM 0 HG3 PRO A 311 -7.834 1.829 2.701 1.00 15.00 H new ATOM 0 HD2 PRO A 311 -6.787 1.602 0.136 1.00 15.00 H new ATOM 0 HD3 PRO A 311 -7.067 0.235 1.196 1.00 15.00 H new ATOM 522 N ARG A 312 -9.275 3.006 -1.381 1.00 15.00 N ATOM 523 CA ARG A 312 -9.438 4.251 -2.130 1.00 15.00 C ATOM 524 C ARG A 312 -10.397 4.085 -3.307 1.00 15.00 C ATOM 525 O ARG A 312 -11.282 4.919 -3.497 1.00 15.00 O ATOM 526 CB ARG A 312 -8.086 4.776 -2.629 1.00 15.00 C ATOM 527 CG ARG A 312 -7.111 5.111 -1.511 1.00 15.00 C ATOM 528 CD ARG A 312 -7.557 6.332 -0.724 1.00 15.00 C ATOM 529 NE ARG A 312 -7.518 7.552 -1.528 1.00 15.00 N ATOM 530 CZ ARG A 312 -8.238 8.642 -1.262 1.00 15.00 C ATOM 531 NH1 ARG A 312 -9.090 8.647 -0.243 1.00 15.00 N1+ ATOM 532 NH2 ARG A 312 -8.117 9.721 -2.025 1.00 15.00 N ATOM 0 H ARG A 312 -8.351 2.583 -1.468 1.00 15.00 H new ATOM 0 HA ARG A 312 -9.868 4.979 -1.442 1.00 15.00 H new ATOM 0 HB2 ARG A 312 -7.634 4.029 -3.282 1.00 15.00 H new ATOM 0 HB3 ARG A 312 -8.253 5.668 -3.233 1.00 15.00 H new ATOM 0 HG2 ARG A 312 -7.021 4.258 -0.839 1.00 15.00 H new ATOM 0 HG3 ARG A 312 -6.122 5.291 -1.932 1.00 15.00 H new ATOM 0 HD2 ARG A 312 -8.571 6.174 -0.355 1.00 15.00 H new ATOM 0 HD3 ARG A 312 -6.916 6.454 0.149 1.00 15.00 H new ATOM 0 HE ARG A 312 -6.903 7.571 -2.341 1.00 15.00 H new ATOM 0 HH11 ARG A 312 -9.195 7.815 0.338 1.00 15.00 H new ATOM 0 HH12 ARG A 312 -9.640 9.482 -0.042 1.00 15.00 H new ATOM 0 HH21 ARG A 312 -7.473 9.717 -2.816 1.00 15.00 H new ATOM 0 HH22 ARG A 312 -8.668 10.555 -1.821 1.00 15.00 H new ATOM 546 N LEU A 313 -10.218 3.040 -4.116 1.00 15.00 N ATOM 547 CA LEU A 313 -11.149 2.799 -5.222 1.00 15.00 C ATOM 548 C LEU A 313 -12.367 2.003 -4.761 1.00 15.00 C ATOM 549 O LEU A 313 -13.210 2.584 -4.046 1.00 15.00 O ATOM 550 CB LEU A 313 -10.497 2.141 -6.471 1.00 15.00 C ATOM 551 CG LEU A 313 -9.362 1.105 -6.292 1.00 15.00 C ATOM 552 CD1 LEU A 313 -8.019 1.795 -6.123 1.00 15.00 C ATOM 553 CD2 LEU A 313 -9.623 0.158 -5.127 1.00 15.00 C ATOM 0 H LEU A 313 -9.460 2.363 -4.032 1.00 15.00 H new ATOM 0 HA LEU A 313 -11.474 3.788 -5.543 1.00 15.00 H new ATOM 0 HB2 LEU A 313 -11.293 1.656 -7.036 1.00 15.00 H new ATOM 0 HB3 LEU A 313 -10.107 2.945 -7.096 1.00 15.00 H new ATOM 0 HG LEU A 313 -9.337 0.504 -7.201 1.00 15.00 H new ATOM 0 HD11 LEU A 313 -7.238 1.045 -5.999 1.00 15.00 H new ATOM 0 HD12 LEU A 313 -7.806 2.398 -7.006 1.00 15.00 H new ATOM 0 HD13 LEU A 313 -8.048 2.437 -5.243 1.00 15.00 H new ATOM 0 HD21 LEU A 313 -8.799 -0.550 -5.042 1.00 15.00 H new ATOM 0 HD22 LEU A 313 -9.706 0.731 -4.204 1.00 15.00 H new ATOM 0 HD23 LEU A 313 -10.552 -0.385 -5.301 1.00 15.00 H new ATOM 566 N ASP B 221 -1.771 -8.610 -8.060 1.00 15.00 N ATOM 567 CA ASP B 221 -0.355 -8.802 -8.444 1.00 15.00 C ATOM 568 C ASP B 221 0.239 -9.945 -7.622 1.00 15.00 C ATOM 569 O ASP B 221 -0.464 -10.550 -6.810 1.00 15.00 O ATOM 570 CB ASP B 221 0.426 -7.497 -8.221 1.00 15.00 C ATOM 571 CG ASP B 221 1.807 -7.516 -8.847 1.00 15.00 C ATOM 572 OD1 ASP B 221 1.912 -7.383 -10.080 1.00 15.00 O1- ATOM 573 OD2 ASP B 221 2.798 -7.672 -8.110 1.00 15.00 O ATOM 0 HA ASP B 221 -0.288 -9.061 -9.501 1.00 15.00 H new ATOM 0 HB2 ASP B 221 -0.143 -6.665 -8.636 1.00 15.00 H new ATOM 0 HB3 ASP B 221 0.521 -7.316 -7.150 1.00 15.00 H new ATOM 578 N THR B 222 1.511 -10.252 -7.839 1.00 15.00 N ATOM 579 CA THR B 222 2.197 -11.292 -7.084 1.00 15.00 C ATOM 580 C THR B 222 2.304 -10.904 -5.612 1.00 15.00 C ATOM 581 O THR B 222 2.131 -9.738 -5.285 1.00 15.00 O ATOM 582 CB THR B 222 3.600 -11.535 -7.668 1.00 15.00 C ATOM 583 OG1 THR B 222 4.231 -10.276 -7.949 1.00 15.00 O ATOM 584 CG2 THR B 222 3.524 -12.366 -8.939 1.00 15.00 C ATOM 0 H THR B 222 2.093 -9.791 -8.538 1.00 15.00 H new ATOM 0 HA THR B 222 1.617 -12.212 -7.160 1.00 15.00 H new ATOM 0 HB THR B 222 4.188 -12.085 -6.933 1.00 15.00 H new ATOM 0 HG1 THR B 222 5.125 -10.433 -8.319 1.00 15.00 H new ATOM 0 HG21 THR B 222 4.529 -12.523 -9.331 1.00 15.00 H new ATOM 0 HG22 THR B 222 3.066 -13.330 -8.717 1.00 15.00 H new ATOM 0 HG23 THR B 222 2.923 -11.841 -9.681 1.00 15.00 H new ATOM 592 N PRO B 223 2.620 -11.862 -4.712 1.00 15.00 N ATOM 593 CA PRO B 223 2.597 -11.634 -3.258 1.00 15.00 C ATOM 594 C PRO B 223 3.337 -10.357 -2.849 1.00 15.00 C ATOM 595 O PRO B 223 4.462 -10.111 -3.294 1.00 15.00 O ATOM 596 CB PRO B 223 3.309 -12.869 -2.679 1.00 15.00 C ATOM 597 CG PRO B 223 3.869 -13.607 -3.852 1.00 15.00 C ATOM 598 CD PRO B 223 3.011 -13.241 -5.025 1.00 15.00 C ATOM 0 HA PRO B 223 1.578 -11.503 -2.893 1.00 15.00 H new ATOM 0 HB2 PRO B 223 4.100 -12.576 -1.988 1.00 15.00 H new ATOM 0 HB3 PRO B 223 2.613 -13.495 -2.120 1.00 15.00 H new ATOM 0 HG2 PRO B 223 4.908 -13.328 -4.028 1.00 15.00 H new ATOM 0 HG3 PRO B 223 3.853 -14.683 -3.679 1.00 15.00 H new ATOM 0 HD2 PRO B 223 3.559 -13.304 -5.965 1.00 15.00 H new ATOM 0 HD3 PRO B 223 2.146 -13.898 -5.116 1.00 15.00 H new ATOM 606 N PRO B 224 2.715 -9.538 -1.972 1.00 15.00 N ATOM 607 CA PRO B 224 3.193 -8.184 -1.677 1.00 15.00 C ATOM 608 C PRO B 224 4.594 -8.149 -1.078 1.00 15.00 C ATOM 609 O PRO B 224 4.952 -8.977 -0.237 1.00 15.00 O ATOM 610 CB PRO B 224 2.170 -7.633 -0.678 1.00 15.00 C ATOM 611 CG PRO B 224 1.465 -8.819 -0.124 1.00 15.00 C ATOM 612 CD PRO B 224 1.513 -9.881 -1.186 1.00 15.00 C ATOM 0 HA PRO B 224 3.274 -7.597 -2.592 1.00 15.00 H new ATOM 0 HB2 PRO B 224 2.662 -7.066 0.112 1.00 15.00 H new ATOM 0 HB3 PRO B 224 1.470 -6.956 -1.168 1.00 15.00 H new ATOM 0 HG2 PRO B 224 1.947 -9.164 0.791 1.00 15.00 H new ATOM 0 HG3 PRO B 224 0.434 -8.573 0.132 1.00 15.00 H new ATOM 0 HD2 PRO B 224 1.590 -10.878 -0.752 1.00 15.00 H new ATOM 0 HD3 PRO B 224 0.615 -9.871 -1.803 1.00 15.00 H new ATOM 620 N PRO B 225 5.398 -7.173 -1.524 1.00 15.00 N ATOM 621 CA PRO B 225 6.745 -6.924 -0.997 1.00 15.00 C ATOM 622 C PRO B 225 6.729 -6.526 0.477 1.00 15.00 C ATOM 623 O PRO B 225 5.666 -6.405 1.088 1.00 15.00 O ATOM 624 CB PRO B 225 7.242 -5.735 -1.827 1.00 15.00 C ATOM 625 CG PRO B 225 6.369 -5.686 -3.030 1.00 15.00 C ATOM 626 CD PRO B 225 5.046 -6.238 -2.604 1.00 15.00 C ATOM 0 HA PRO B 225 7.367 -7.817 -1.064 1.00 15.00 H new ATOM 0 HB2 PRO B 225 7.177 -4.807 -1.259 1.00 15.00 H new ATOM 0 HB3 PRO B 225 8.287 -5.864 -2.108 1.00 15.00 H new ATOM 0 HG2 PRO B 225 6.266 -4.664 -3.395 1.00 15.00 H new ATOM 0 HG3 PRO B 225 6.793 -6.274 -3.844 1.00 15.00 H new ATOM 0 HD2 PRO B 225 4.377 -5.452 -2.253 1.00 15.00 H new ATOM 0 HD3 PRO B 225 4.539 -6.745 -3.425 1.00 15.00 H new ATOM 634 N ALA B 226 7.911 -6.301 1.041 1.00 15.00 N ATOM 635 CA ALA B 226 8.015 -5.749 2.383 1.00 15.00 C ATOM 636 C ALA B 226 7.521 -4.308 2.367 1.00 15.00 C ATOM 637 O ALA B 226 7.459 -3.681 1.305 1.00 15.00 O ATOM 638 CB ALA B 226 9.449 -5.824 2.882 1.00 15.00 C ATOM 0 H ALA B 226 8.806 -6.492 0.590 1.00 15.00 H new ATOM 0 HA ALA B 226 7.397 -6.333 3.065 1.00 15.00 H new ATOM 0 HB1 ALA B 226 9.507 -5.406 3.887 1.00 15.00 H new ATOM 0 HB2 ALA B 226 9.773 -6.864 2.902 1.00 15.00 H new ATOM 0 HB3 ALA B 226 10.097 -5.255 2.215 1.00 15.00 H new ATOM 644 N TYR B 227 7.179 -3.768 3.524 1.00 15.00 N ATOM 645 CA TYR B 227 6.566 -2.454 3.556 1.00 15.00 C ATOM 646 C TYR B 227 7.620 -1.358 3.662 1.00 15.00 C ATOM 647 O TYR B 227 8.487 -1.368 4.539 1.00 15.00 O ATOM 648 CB TYR B 227 5.539 -2.338 4.694 1.00 15.00 C ATOM 649 CG TYR B 227 6.117 -1.892 6.014 1.00 15.00 C ATOM 650 CD1 TYR B 227 6.612 -2.797 6.942 1.00 15.00 C ATOM 651 CD2 TYR B 227 6.179 -0.541 6.313 1.00 15.00 C ATOM 652 CE1 TYR B 227 7.156 -2.358 8.136 1.00 15.00 C ATOM 653 CE2 TYR B 227 6.717 -0.095 7.496 1.00 15.00 C ATOM 654 CZ TYR B 227 7.207 -1.006 8.408 1.00 15.00 C ATOM 655 OH TYR B 227 7.748 -0.568 9.597 1.00 15.00 O ATOM 0 H TYR B 227 7.312 -4.208 4.434 1.00 15.00 H new ATOM 0 HA TYR B 227 6.033 -2.321 2.615 1.00 15.00 H new ATOM 0 HB2 TYR B 227 4.762 -1.634 4.395 1.00 15.00 H new ATOM 0 HB3 TYR B 227 5.056 -3.306 4.831 1.00 15.00 H new ATOM 0 HD1 TYR B 227 6.572 -3.855 6.730 1.00 15.00 H new ATOM 0 HD2 TYR B 227 5.797 0.176 5.602 1.00 15.00 H new ATOM 0 HE1 TYR B 227 7.539 -3.070 8.852 1.00 15.00 H new ATOM 0 HE2 TYR B 227 6.756 0.963 7.710 1.00 15.00 H new ATOM 0 HH TYR B 227 7.710 0.411 9.633 1.00 15.00 H new ATOM 665 N LEU B 228 7.549 -0.441 2.726 1.00 15.00 N ATOM 666 CA LEU B 228 8.375 0.750 2.717 1.00 15.00 C ATOM 667 C LEU B 228 7.471 1.952 2.506 1.00 15.00 C ATOM 668 O LEU B 228 6.392 1.798 1.963 1.00 15.00 O ATOM 669 CB LEU B 228 9.441 0.665 1.616 1.00 15.00 C ATOM 670 CG LEU B 228 10.499 -0.426 1.811 1.00 15.00 C ATOM 671 CD1 LEU B 228 11.445 -0.465 0.619 1.00 15.00 C ATOM 672 CD2 LEU B 228 11.272 -0.192 3.102 1.00 15.00 C ATOM 0 H LEU B 228 6.907 -0.500 1.936 1.00 15.00 H new ATOM 0 HA LEU B 228 8.901 0.846 3.667 1.00 15.00 H new ATOM 0 HB2 LEU B 228 8.941 0.497 0.662 1.00 15.00 H new ATOM 0 HB3 LEU B 228 9.945 1.629 1.546 1.00 15.00 H new ATOM 0 HG LEU B 228 9.996 -1.390 1.883 1.00 15.00 H new ATOM 0 HD11 LEU B 228 12.191 -1.245 0.772 1.00 15.00 H new ATOM 0 HD12 LEU B 228 10.879 -0.677 -0.288 1.00 15.00 H new ATOM 0 HD13 LEU B 228 11.943 0.499 0.518 1.00 15.00 H new ATOM 0 HD21 LEU B 228 12.020 -0.976 3.226 1.00 15.00 H new ATOM 0 HD22 LEU B 228 11.767 0.778 3.059 1.00 15.00 H new ATOM 0 HD23 LEU B 228 10.584 -0.211 3.947 1.00 15.00 H new ATOM 684 N PRO B 229 7.906 3.173 2.833 1.00 15.00 N ATOM 685 CA PRO B 229 7.017 4.331 2.802 1.00 15.00 C ATOM 686 C PRO B 229 6.990 4.971 1.424 1.00 15.00 C ATOM 687 O PRO B 229 7.900 4.791 0.614 1.00 15.00 O ATOM 688 CB PRO B 229 7.668 5.305 3.802 1.00 15.00 C ATOM 689 CG PRO B 229 8.816 4.572 4.409 1.00 15.00 C ATOM 690 CD PRO B 229 9.188 3.491 3.443 1.00 15.00 C ATOM 0 HA PRO B 229 5.987 4.066 3.042 1.00 15.00 H new ATOM 0 HB2 PRO B 229 8.007 6.211 3.299 1.00 15.00 H new ATOM 0 HB3 PRO B 229 6.955 5.613 4.566 1.00 15.00 H new ATOM 0 HG2 PRO B 229 9.657 5.243 4.583 1.00 15.00 H new ATOM 0 HG3 PRO B 229 8.540 4.150 5.376 1.00 15.00 H new ATOM 0 HD2 PRO B 229 9.915 3.834 2.707 1.00 15.00 H new ATOM 0 HD3 PRO B 229 9.626 2.628 3.945 1.00 15.00 H new ATOM 698 N PRO B 230 5.935 5.752 1.160 1.00 15.00 N ATOM 699 CA PRO B 230 5.322 5.818 -0.157 1.00 15.00 C ATOM 700 C PRO B 230 5.886 6.860 -1.112 1.00 15.00 C ATOM 701 O PRO B 230 6.063 8.033 -0.775 1.00 15.00 O ATOM 702 CB PRO B 230 3.881 6.158 0.205 1.00 15.00 C ATOM 703 CG PRO B 230 3.975 7.017 1.420 1.00 15.00 C ATOM 704 CD PRO B 230 5.257 6.645 2.118 1.00 15.00 C ATOM 0 HA PRO B 230 5.486 4.893 -0.710 1.00 15.00 H new ATOM 0 HB2 PRO B 230 3.384 6.683 -0.611 1.00 15.00 H new ATOM 0 HB3 PRO B 230 3.302 5.256 0.404 1.00 15.00 H new ATOM 0 HG2 PRO B 230 3.975 8.073 1.148 1.00 15.00 H new ATOM 0 HG3 PRO B 230 3.118 6.856 2.074 1.00 15.00 H new ATOM 0 HD2 PRO B 230 5.861 7.525 2.341 1.00 15.00 H new ATOM 0 HD3 PRO B 230 5.065 6.142 3.066 1.00 15.00 H new ATOM 712 N GLU B 231 6.156 6.379 -2.317 1.00 15.00 N ATOM 713 CA GLU B 231 6.493 7.210 -3.453 1.00 15.00 C ATOM 714 C GLU B 231 5.385 7.047 -4.494 1.00 15.00 C ATOM 715 O GLU B 231 4.872 5.940 -4.673 1.00 15.00 O ATOM 716 CB GLU B 231 7.843 6.777 -4.039 1.00 15.00 C ATOM 717 CG GLU B 231 7.839 5.374 -4.638 1.00 15.00 C ATOM 718 CD GLU B 231 9.219 4.909 -5.052 1.00 15.00 C ATOM 719 OE1 GLU B 231 10.216 5.428 -4.519 1.00 15.00 O ATOM 720 OE2 GLU B 231 9.310 3.989 -5.888 1.00 15.00 O1- ATOM 0 H GLU B 231 6.146 5.382 -2.532 1.00 15.00 H new ATOM 0 HA GLU B 231 6.577 8.254 -3.152 1.00 15.00 H new ATOM 0 HB2 GLU B 231 8.138 7.489 -4.810 1.00 15.00 H new ATOM 0 HB3 GLU B 231 8.599 6.824 -3.255 1.00 15.00 H new ATOM 0 HG2 GLU B 231 7.428 4.674 -3.910 1.00 15.00 H new ATOM 0 HG3 GLU B 231 7.179 5.356 -5.505 1.00 15.00 H new