USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 313 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 13 GLN : amide:sc= -0.763 K(o=-1.3,f=-5.6!) USER MOD Set 1.2: A 29 MET CE :methyl -144:sc= -0.554 (180deg=-1.8!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.138 USER MOD Single : A 15 ASN :FLIP amide:sc= -15.9! C(o=-21!,f=-16!) USER MOD Single : A 19 SER OG : rot -58:sc= 0.885 USER MOD Single : A 20 GLN : amide:sc= -1.82 K(o=-1.8,f=-4.9!) USER MOD Single : A 27 GLN : amide:sc= -0.0709 X(o=-0.071,f=0) USER MOD Single : A 63 LYS NZ :NH3+ -126:sc= -0.0707 (180deg=-0.547) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= -0.109 K(o=-0.11,f=-2.5!) USER MOD Single : A 69 THR OG1 : rot -58:sc= 1.11 USER MOD Single : A 71 MET CE :methyl 153:sc= -0.138 (180deg=-1.13) USER MOD Single : A 75 LYS NZ :NH3+ -169:sc= -0.625 (180deg=-1.09) USER MOD Single : A 78 ASN : amide:sc= -12! C(o=-12!,f=-17!) USER MOD Single : A 79 HIS : no HD1:sc= -28.5! C(o=-29!,f=-32!) USER MOD Single : A 80 THR OG1 : rot 180:sc= -2.28! USER MOD Single : A 83 HIS :FLIP no HD1:sc= -3.94! C(o=-6!,f=-3.9!) USER MOD ----------------------------------------------------------------- ATOM 133 N THR A 11 -0.120 -3.668 -1.449 1.00 0.00 N ATOM 134 CA THR A 11 1.103 -3.752 -0.664 1.00 0.00 C ATOM 135 C THR A 11 2.270 -3.123 -1.404 1.00 0.00 C ATOM 136 O THR A 11 2.113 -2.572 -2.490 1.00 0.00 O ATOM 137 CB THR A 11 1.427 -5.205 -0.319 1.00 0.00 C ATOM 138 OG1 THR A 11 2.452 -5.271 0.658 1.00 0.00 O ATOM 139 CG2 THR A 11 1.877 -6.018 -1.514 1.00 0.00 C ATOM 0 HA THR A 11 0.941 -3.199 0.261 1.00 0.00 H new ATOM 0 HB THR A 11 0.495 -5.628 0.057 1.00 0.00 H new ATOM 0 HG1 THR A 11 2.645 -6.209 0.867 1.00 0.00 H new ATOM 0 HG21 THR A 11 2.091 -7.039 -1.199 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.088 -6.028 -2.266 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.777 -5.573 -1.939 1.00 0.00 H new ATOM 147 N LEU A 12 3.436 -3.200 -0.790 1.00 0.00 N ATOM 148 CA LEU A 12 4.645 -2.629 -1.355 1.00 0.00 C ATOM 149 C LEU A 12 5.051 -3.289 -2.653 1.00 0.00 C ATOM 150 O LEU A 12 5.128 -4.514 -2.757 1.00 0.00 O ATOM 151 CB LEU A 12 5.764 -2.733 -0.343 1.00 0.00 C ATOM 152 CG LEU A 12 5.614 -1.791 0.840 1.00 0.00 C ATOM 153 CD1 LEU A 12 4.234 -1.919 1.461 1.00 0.00 C ATOM 154 CD2 LEU A 12 6.692 -2.080 1.865 1.00 0.00 C ATOM 0 H LEU A 12 3.572 -3.658 0.111 1.00 0.00 H new ATOM 0 HA LEU A 12 4.441 -1.584 -1.587 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.814 -3.758 0.025 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.711 -2.527 -0.841 1.00 0.00 H new ATOM 0 HG LEU A 12 5.727 -0.765 0.488 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.150 -1.235 2.306 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.476 -1.672 0.718 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.084 -2.942 1.806 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.580 -1.402 2.711 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.599 -3.110 2.210 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.673 -1.936 1.412 1.00 0.00 H new ATOM 166 N GLN A 13 5.330 -2.452 -3.639 1.00 0.00 N ATOM 167 CA GLN A 13 5.755 -2.922 -4.944 1.00 0.00 C ATOM 168 C GLN A 13 7.177 -2.496 -5.215 1.00 0.00 C ATOM 169 O GLN A 13 7.467 -1.779 -6.171 1.00 0.00 O ATOM 170 CB GLN A 13 4.845 -2.397 -6.021 1.00 0.00 C ATOM 171 CG GLN A 13 3.382 -2.687 -5.754 1.00 0.00 C ATOM 172 CD GLN A 13 2.631 -3.115 -6.999 1.00 0.00 C ATOM 173 OE1 GLN A 13 1.865 -2.343 -7.574 1.00 0.00 O ATOM 174 NE2 GLN A 13 2.848 -4.356 -7.422 1.00 0.00 N ATOM 0 H GLN A 13 5.269 -1.437 -3.557 1.00 0.00 H new ATOM 0 HA GLN A 13 5.704 -4.011 -4.949 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.985 -1.320 -6.114 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.129 -2.839 -6.976 1.00 0.00 H new ATOM 0 HG2 GLN A 13 3.303 -3.471 -5.000 1.00 0.00 H new ATOM 0 HG3 GLN A 13 2.910 -1.797 -5.339 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.492 -4.963 -6.914 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.371 -4.702 -8.254 1.00 0.00 H new ATOM 183 N GLU A 14 8.030 -2.946 -4.331 1.00 0.00 N ATOM 184 CA GLU A 14 9.463 -2.656 -4.363 1.00 0.00 C ATOM 185 C GLU A 14 9.828 -1.686 -5.472 1.00 0.00 C ATOM 186 O GLU A 14 9.533 -1.902 -6.647 1.00 0.00 O ATOM 187 CB GLU A 14 10.285 -3.929 -4.509 1.00 0.00 C ATOM 188 CG GLU A 14 11.733 -3.770 -4.062 1.00 0.00 C ATOM 189 CD GLU A 14 12.617 -4.907 -4.536 1.00 0.00 C ATOM 190 OE1 GLU A 14 12.075 -5.889 -5.088 1.00 0.00 O ATOM 191 OE2 GLU A 14 13.849 -4.818 -4.356 1.00 0.00 O ATOM 0 H GLU A 14 7.754 -3.538 -3.547 1.00 0.00 H new ATOM 0 HA GLU A 14 9.700 -2.187 -3.408 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.818 -4.723 -3.926 1.00 0.00 H new ATOM 0 HB3 GLU A 14 10.267 -4.246 -5.552 1.00 0.00 H new ATOM 0 HG2 GLU A 14 12.125 -2.827 -4.442 1.00 0.00 H new ATOM 0 HG3 GLU A 14 11.770 -3.715 -2.974 1.00 0.00 H new ATOM 198 N ASN A 15 10.484 -0.621 -5.068 1.00 0.00 N ATOM 199 CA ASN A 15 10.921 0.422 -5.981 1.00 0.00 C ATOM 200 C ASN A 15 11.703 -0.148 -7.157 1.00 0.00 C ATOM 201 O ASN A 15 12.718 -0.819 -6.971 1.00 0.00 O ATOM 202 CB ASN A 15 11.784 1.428 -5.240 1.00 0.00 C ATOM 203 CG ASN A 15 11.759 2.796 -5.885 1.00 0.00 C ATOM 204 OD1 ASN A 15 11.731 3.824 -5.055 1.00 0.00 O flip ATOM 205 ND2 ASN A 15 11.766 2.924 -7.108 1.00 0.00 N flip ATOM 0 H ASN A 15 10.732 -0.449 -4.094 1.00 0.00 H new ATOM 0 HA ASN A 15 10.030 0.912 -6.373 1.00 0.00 H new ATOM 0 HB2 ASN A 15 11.439 1.509 -4.209 1.00 0.00 H new ATOM 0 HB3 ASN A 15 12.811 1.065 -5.205 1.00 0.00 H new ATOM 0 HD21 ASN A 15 11.788 2.099 -7.707 1.00 0.00 H new ATOM 0 HD22 ASN A 15 11.750 3.855 -7.523 1.00 0.00 H new ATOM 212 N PRO A 16 11.248 0.127 -8.386 1.00 0.00 N ATOM 213 CA PRO A 16 11.914 -0.341 -9.595 1.00 0.00 C ATOM 214 C PRO A 16 13.063 0.578 -9.993 1.00 0.00 C ATOM 215 O PRO A 16 13.500 0.588 -11.145 1.00 0.00 O ATOM 216 CB PRO A 16 10.800 -0.298 -10.636 1.00 0.00 C ATOM 217 CG PRO A 16 9.903 0.811 -10.194 1.00 0.00 C ATOM 218 CD PRO A 16 10.053 0.931 -8.694 1.00 0.00 C ATOM 0 HA PRO A 16 12.363 -1.327 -9.477 1.00 0.00 H new ATOM 0 HB2 PRO A 16 11.198 -0.110 -11.633 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.264 -1.246 -10.680 1.00 0.00 H new ATOM 0 HG2 PRO A 16 10.175 1.746 -10.685 1.00 0.00 H new ATOM 0 HG3 PRO A 16 8.868 0.600 -10.462 1.00 0.00 H new ATOM 0 HD2 PRO A 16 10.182 1.969 -8.388 1.00 0.00 H new ATOM 0 HD3 PRO A 16 9.173 0.552 -8.174 1.00 0.00 H new ATOM 226 N PHE A 17 13.543 1.353 -9.025 1.00 0.00 N ATOM 227 CA PHE A 17 14.637 2.288 -9.250 1.00 0.00 C ATOM 228 C PHE A 17 15.676 2.167 -8.144 1.00 0.00 C ATOM 229 O PHE A 17 16.868 2.000 -8.406 1.00 0.00 O ATOM 230 CB PHE A 17 14.107 3.720 -9.284 1.00 0.00 C ATOM 231 CG PHE A 17 15.193 4.757 -9.350 1.00 0.00 C ATOM 232 CD1 PHE A 17 15.829 5.185 -8.196 1.00 0.00 C ATOM 233 CD2 PHE A 17 15.578 5.303 -10.565 1.00 0.00 C ATOM 234 CE1 PHE A 17 16.828 6.138 -8.250 1.00 0.00 C ATOM 235 CE2 PHE A 17 16.577 6.257 -10.625 1.00 0.00 C ATOM 236 CZ PHE A 17 17.203 6.675 -9.466 1.00 0.00 C ATOM 0 H PHE A 17 13.187 1.350 -8.069 1.00 0.00 H new ATOM 0 HA PHE A 17 15.100 2.047 -10.207 1.00 0.00 H new ATOM 0 HB2 PHE A 17 13.451 3.836 -10.147 1.00 0.00 H new ATOM 0 HB3 PHE A 17 13.500 3.896 -8.396 1.00 0.00 H new ATOM 0 HD1 PHE A 17 15.540 4.769 -7.242 1.00 0.00 H new ATOM 0 HD2 PHE A 17 15.093 4.980 -11.474 1.00 0.00 H new ATOM 0 HE1 PHE A 17 17.315 6.463 -7.342 1.00 0.00 H new ATOM 0 HE2 PHE A 17 16.868 6.675 -11.577 1.00 0.00 H new ATOM 0 HZ PHE A 17 17.984 7.420 -9.511 1.00 0.00 H new ATOM 246 N PHE A 18 15.205 2.262 -6.907 1.00 0.00 N ATOM 247 CA PHE A 18 16.074 2.174 -5.743 1.00 0.00 C ATOM 248 C PHE A 18 16.462 0.732 -5.462 1.00 0.00 C ATOM 249 O PHE A 18 17.342 0.466 -4.644 1.00 0.00 O ATOM 250 CB PHE A 18 15.371 2.762 -4.522 1.00 0.00 C ATOM 251 CG PHE A 18 16.151 3.848 -3.847 1.00 0.00 C ATOM 252 CD1 PHE A 18 16.295 5.087 -4.446 1.00 0.00 C ATOM 253 CD2 PHE A 18 16.747 3.627 -2.618 1.00 0.00 C ATOM 254 CE1 PHE A 18 17.019 6.089 -3.830 1.00 0.00 C ATOM 255 CE2 PHE A 18 17.476 4.624 -1.998 1.00 0.00 C ATOM 256 CZ PHE A 18 17.613 5.857 -2.605 1.00 0.00 C ATOM 0 H PHE A 18 14.219 2.401 -6.685 1.00 0.00 H new ATOM 0 HA PHE A 18 16.980 2.743 -5.952 1.00 0.00 H new ATOM 0 HB2 PHE A 18 14.402 3.157 -4.826 1.00 0.00 H new ATOM 0 HB3 PHE A 18 15.179 1.964 -3.804 1.00 0.00 H new ATOM 0 HD1 PHE A 18 15.836 5.273 -5.406 1.00 0.00 H new ATOM 0 HD2 PHE A 18 16.641 2.665 -2.138 1.00 0.00 H new ATOM 0 HE1 PHE A 18 17.121 7.053 -4.306 1.00 0.00 H new ATOM 0 HE2 PHE A 18 17.938 4.439 -1.040 1.00 0.00 H new ATOM 0 HZ PHE A 18 18.183 6.638 -2.123 1.00 0.00 H new ATOM 266 N SER A 19 15.802 -0.196 -6.139 1.00 0.00 N ATOM 267 CA SER A 19 16.082 -1.612 -5.952 1.00 0.00 C ATOM 268 C SER A 19 17.522 -1.932 -6.339 1.00 0.00 C ATOM 269 O SER A 19 17.797 -2.364 -7.460 1.00 0.00 O ATOM 270 CB SER A 19 15.110 -2.459 -6.775 1.00 0.00 C ATOM 271 OG SER A 19 15.800 -3.419 -7.557 1.00 0.00 O ATOM 0 H SER A 19 15.071 0.005 -6.821 1.00 0.00 H new ATOM 0 HA SER A 19 15.949 -1.852 -4.897 1.00 0.00 H new ATOM 0 HB2 SER A 19 14.410 -2.964 -6.109 1.00 0.00 H new ATOM 0 HB3 SER A 19 14.521 -1.812 -7.425 1.00 0.00 H new ATOM 0 HG SER A 19 16.430 -2.963 -8.153 1.00 0.00 H new ATOM 277 N GLN A 20 18.440 -1.712 -5.405 1.00 0.00 N ATOM 278 CA GLN A 20 19.855 -1.972 -5.644 1.00 0.00 C ATOM 279 C GLN A 20 20.332 -3.161 -4.816 1.00 0.00 C ATOM 280 O GLN A 20 19.659 -3.585 -3.877 1.00 0.00 O ATOM 281 CB GLN A 20 20.682 -0.727 -5.303 1.00 0.00 C ATOM 282 CG GLN A 20 19.980 0.580 -5.636 1.00 0.00 C ATOM 283 CD GLN A 20 20.061 1.592 -4.509 1.00 0.00 C ATOM 284 OE1 GLN A 20 20.254 1.232 -3.348 1.00 0.00 O ATOM 285 NE2 GLN A 20 19.912 2.869 -4.846 1.00 0.00 N ATOM 0 H GLN A 20 18.229 -1.354 -4.474 1.00 0.00 H new ATOM 0 HA GLN A 20 19.989 -2.211 -6.699 1.00 0.00 H new ATOM 0 HB2 GLN A 20 20.922 -0.740 -4.240 1.00 0.00 H new ATOM 0 HB3 GLN A 20 21.628 -0.770 -5.844 1.00 0.00 H new ATOM 0 HG2 GLN A 20 20.424 1.007 -6.535 1.00 0.00 H new ATOM 0 HG3 GLN A 20 18.933 0.378 -5.863 1.00 0.00 H new ATOM 0 HE21 GLN A 20 19.754 3.124 -5.821 1.00 0.00 H new ATOM 0 HE22 GLN A 20 19.956 3.594 -4.130 1.00 0.00 H new ATOM 294 N PRO A 21 21.508 -3.716 -5.154 1.00 0.00 N ATOM 295 CA PRO A 21 22.078 -4.860 -4.433 1.00 0.00 C ATOM 296 C PRO A 21 22.353 -4.521 -2.975 1.00 0.00 C ATOM 297 O PRO A 21 23.495 -4.557 -2.518 1.00 0.00 O ATOM 298 CB PRO A 21 23.383 -5.151 -5.184 1.00 0.00 C ATOM 299 CG PRO A 21 23.699 -3.889 -5.911 1.00 0.00 C ATOM 300 CD PRO A 21 22.374 -3.273 -6.255 1.00 0.00 C ATOM 0 HA PRO A 21 21.402 -5.714 -4.409 1.00 0.00 H new ATOM 0 HB2 PRO A 21 24.183 -5.421 -4.495 1.00 0.00 H new ATOM 0 HB3 PRO A 21 23.263 -5.985 -5.875 1.00 0.00 H new ATOM 0 HG2 PRO A 21 24.293 -3.218 -5.290 1.00 0.00 H new ATOM 0 HG3 PRO A 21 24.282 -4.091 -6.810 1.00 0.00 H new ATOM 0 HD2 PRO A 21 22.436 -2.186 -6.308 1.00 0.00 H new ATOM 0 HD3 PRO A 21 22.007 -3.619 -7.221 1.00 0.00 H new ATOM 308 N GLY A 22 21.292 -4.181 -2.253 1.00 0.00 N ATOM 309 CA GLY A 22 21.424 -3.827 -0.855 1.00 0.00 C ATOM 310 C GLY A 22 20.274 -2.975 -0.363 1.00 0.00 C ATOM 311 O GLY A 22 20.082 -2.818 0.843 1.00 0.00 O ATOM 0 H GLY A 22 20.339 -4.145 -2.614 1.00 0.00 H new ATOM 0 HA2 GLY A 22 21.480 -4.736 -0.257 1.00 0.00 H new ATOM 0 HA3 GLY A 22 22.360 -3.289 -0.706 1.00 0.00 H new ATOM 315 N ALA A 23 19.506 -2.417 -1.295 1.00 0.00 N ATOM 316 CA ALA A 23 18.376 -1.574 -0.934 1.00 0.00 C ATOM 317 C ALA A 23 17.260 -1.669 -1.953 1.00 0.00 C ATOM 318 O ALA A 23 17.345 -1.143 -3.060 1.00 0.00 O ATOM 319 CB ALA A 23 18.834 -0.138 -0.758 1.00 0.00 C ATOM 0 H ALA A 23 19.646 -2.534 -2.299 1.00 0.00 H new ATOM 0 HA ALA A 23 17.974 -1.932 0.014 1.00 0.00 H new ATOM 0 HB1 ALA A 23 17.982 0.485 -0.488 1.00 0.00 H new ATOM 0 HB2 ALA A 23 19.584 -0.089 0.032 1.00 0.00 H new ATOM 0 HB3 ALA A 23 19.266 0.223 -1.691 1.00 0.00 H new ATOM 325 N PRO A 24 16.210 -2.388 -1.569 1.00 0.00 N ATOM 326 CA PRO A 24 15.046 -2.644 -2.383 1.00 0.00 C ATOM 327 C PRO A 24 13.829 -1.839 -1.964 1.00 0.00 C ATOM 328 O PRO A 24 12.839 -2.395 -1.491 1.00 0.00 O ATOM 329 CB PRO A 24 14.842 -4.125 -2.090 1.00 0.00 C ATOM 330 CG PRO A 24 15.313 -4.313 -0.670 1.00 0.00 C ATOM 331 CD PRO A 24 16.084 -3.076 -0.292 1.00 0.00 C ATOM 0 HA PRO A 24 15.177 -2.375 -3.431 1.00 0.00 H new ATOM 0 HB2 PRO A 24 13.795 -4.408 -2.199 1.00 0.00 H new ATOM 0 HB3 PRO A 24 15.413 -4.746 -2.780 1.00 0.00 H new ATOM 0 HG2 PRO A 24 14.466 -4.459 0.001 1.00 0.00 H new ATOM 0 HG3 PRO A 24 15.942 -5.199 -0.587 1.00 0.00 H new ATOM 0 HD2 PRO A 24 15.551 -2.474 0.444 1.00 0.00 H new ATOM 0 HD3 PRO A 24 17.056 -3.318 0.138 1.00 0.00 H new ATOM 339 N ILE A 25 13.914 -0.532 -2.153 1.00 0.00 N ATOM 340 CA ILE A 25 12.845 0.372 -1.823 1.00 0.00 C ATOM 341 C ILE A 25 11.479 -0.164 -2.218 1.00 0.00 C ATOM 342 O ILE A 25 11.339 -1.334 -2.569 1.00 0.00 O ATOM 343 CB ILE A 25 13.120 1.707 -2.488 1.00 0.00 C ATOM 344 CG1 ILE A 25 14.329 2.304 -1.832 1.00 0.00 C ATOM 345 CG2 ILE A 25 11.956 2.650 -2.309 1.00 0.00 C ATOM 346 CD1 ILE A 25 14.093 2.473 -0.360 1.00 0.00 C ATOM 0 H ILE A 25 14.737 -0.074 -2.543 1.00 0.00 H new ATOM 0 HA ILE A 25 12.815 0.490 -0.740 1.00 0.00 H new ATOM 0 HB ILE A 25 13.277 1.554 -3.556 1.00 0.00 H new ATOM 0 HG12 ILE A 25 15.195 1.663 -1.997 1.00 0.00 H new ATOM 0 HG13 ILE A 25 14.557 3.269 -2.284 1.00 0.00 H new ATOM 0 HG21 ILE A 25 12.179 3.600 -2.795 1.00 0.00 H new ATOM 0 HG22 ILE A 25 11.063 2.214 -2.756 1.00 0.00 H new ATOM 0 HG23 ILE A 25 11.784 2.818 -1.246 1.00 0.00 H new ATOM 0 HD11 ILE A 25 14.979 2.907 0.103 1.00 0.00 H new ATOM 0 HD12 ILE A 25 13.240 3.133 -0.202 1.00 0.00 H new ATOM 0 HD13 ILE A 25 13.888 1.501 0.090 1.00 0.00 H new ATOM 358 N LEU A 26 10.455 0.668 -2.070 1.00 0.00 N ATOM 359 CA LEU A 26 9.102 0.228 -2.317 1.00 0.00 C ATOM 360 C LEU A 26 8.156 1.309 -2.771 1.00 0.00 C ATOM 361 O LEU A 26 8.542 2.345 -3.298 1.00 0.00 O ATOM 362 CB LEU A 26 8.611 -0.305 -1.001 1.00 0.00 C ATOM 363 CG LEU A 26 9.701 -0.303 0.048 1.00 0.00 C ATOM 364 CD1 LEU A 26 9.142 0.095 1.396 1.00 0.00 C ATOM 365 CD2 LEU A 26 10.387 -1.656 0.123 1.00 0.00 C ATOM 0 H LEU A 26 10.542 1.643 -1.782 1.00 0.00 H new ATOM 0 HA LEU A 26 9.121 -0.499 -3.129 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.772 0.299 -0.655 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.239 -1.320 -1.136 1.00 0.00 H new ATOM 0 HG LEU A 26 10.450 0.434 -0.242 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.941 0.090 2.137 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.713 1.095 1.331 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.368 -0.613 1.693 1.00 0.00 H new ATOM 0 HD21 LEU A 26 11.166 -1.627 0.885 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.655 -2.421 0.381 1.00 0.00 H new ATOM 0 HD23 LEU A 26 10.833 -1.892 -0.843 1.00 0.00 H new ATOM 377 N GLN A 27 6.893 1.014 -2.542 1.00 0.00 N ATOM 378 CA GLN A 27 5.805 1.916 -2.891 1.00 0.00 C ATOM 379 C GLN A 27 4.446 1.226 -2.758 1.00 0.00 C ATOM 380 O GLN A 27 3.746 1.018 -3.751 1.00 0.00 O ATOM 381 CB GLN A 27 5.999 2.445 -4.313 1.00 0.00 C ATOM 382 CG GLN A 27 4.744 3.062 -4.911 1.00 0.00 C ATOM 383 CD GLN A 27 5.056 4.125 -5.945 1.00 0.00 C ATOM 384 OE1 GLN A 27 4.458 5.200 -5.947 1.00 0.00 O ATOM 385 NE2 GLN A 27 6.000 3.827 -6.831 1.00 0.00 N ATOM 0 H GLN A 27 6.587 0.143 -2.109 1.00 0.00 H new ATOM 0 HA GLN A 27 5.821 2.754 -2.194 1.00 0.00 H new ATOM 0 HB2 GLN A 27 6.794 3.191 -4.309 1.00 0.00 H new ATOM 0 HB3 GLN A 27 6.332 1.628 -4.953 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.141 2.279 -5.371 1.00 0.00 H new ATOM 0 HG3 GLN A 27 4.143 3.500 -4.114 1.00 0.00 H new ATOM 0 HE21 GLN A 27 6.470 2.922 -6.791 1.00 0.00 H new ATOM 0 HE22 GLN A 27 6.255 4.503 -7.551 1.00 0.00 H new ATOM 394 N CYS A 28 4.076 0.877 -1.520 1.00 0.00 N ATOM 395 CA CYS A 28 2.795 0.217 -1.246 1.00 0.00 C ATOM 396 C CYS A 28 1.786 0.521 -2.347 1.00 0.00 C ATOM 397 O CYS A 28 1.172 1.587 -2.358 1.00 0.00 O ATOM 398 CB CYS A 28 2.225 0.665 0.104 1.00 0.00 C ATOM 399 SG CYS A 28 0.834 -0.353 0.701 1.00 0.00 S ATOM 0 H CYS A 28 4.647 1.041 -0.691 1.00 0.00 H new ATOM 0 HA CYS A 28 2.978 -0.857 -1.214 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.022 0.644 0.848 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.894 1.700 0.021 1.00 0.00 H new ATOM 404 N MET A 29 1.622 -0.414 -3.276 1.00 0.00 N ATOM 405 CA MET A 29 0.689 -0.229 -4.381 1.00 0.00 C ATOM 406 C MET A 29 -0.111 -1.500 -4.641 1.00 0.00 C ATOM 407 O MET A 29 0.402 -2.608 -4.488 1.00 0.00 O ATOM 408 CB MET A 29 1.446 0.178 -5.645 1.00 0.00 C ATOM 409 CG MET A 29 1.193 1.615 -6.069 1.00 0.00 C ATOM 410 SD MET A 29 -0.145 1.758 -7.268 1.00 0.00 S ATOM 411 CE MET A 29 0.392 0.589 -8.515 1.00 0.00 C ATOM 0 H MET A 29 2.120 -1.304 -3.286 1.00 0.00 H new ATOM 0 HA MET A 29 -0.007 0.564 -4.108 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.514 0.040 -5.479 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.161 -0.488 -6.459 1.00 0.00 H new ATOM 0 HG2 MET A 29 0.953 2.213 -5.190 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.106 2.030 -6.497 1.00 0.00 H new ATOM 0 HE1 MET A 29 0.126 0.963 -9.503 1.00 0.00 H new ATOM 0 HE2 MET A 29 1.473 0.463 -8.454 1.00 0.00 H new ATOM 0 HE3 MET A 29 -0.096 -0.371 -8.347 1.00 0.00 H new ATOM 894 N VAL A 61 -2.010 4.151 1.343 1.00 0.00 N ATOM 895 CA VAL A 61 -0.924 5.087 1.612 1.00 0.00 C ATOM 896 C VAL A 61 -0.085 4.637 2.805 1.00 0.00 C ATOM 897 O VAL A 61 -0.163 5.218 3.887 1.00 0.00 O ATOM 898 CB VAL A 61 -1.447 6.514 1.864 1.00 0.00 C ATOM 899 CG1 VAL A 61 -1.364 7.339 0.589 1.00 0.00 C ATOM 900 CG2 VAL A 61 -2.872 6.482 2.396 1.00 0.00 C ATOM 0 HA VAL A 61 -0.298 5.099 0.720 1.00 0.00 H new ATOM 0 HB VAL A 61 -0.818 6.983 2.620 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -1.737 8.345 0.782 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -0.327 7.394 0.258 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -1.969 6.871 -0.188 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -3.220 7.501 2.566 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -3.521 5.994 1.669 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -2.898 5.928 3.334 1.00 0.00 H new ATOM 910 N ALA A 62 0.718 3.602 2.578 1.00 0.00 N ATOM 911 CA ALA A 62 1.604 3.039 3.597 1.00 0.00 C ATOM 912 C ALA A 62 1.312 3.564 5.001 1.00 0.00 C ATOM 913 O ALA A 62 1.502 4.747 5.285 1.00 0.00 O ATOM 914 CB ALA A 62 3.052 3.326 3.232 1.00 0.00 C ATOM 0 H ALA A 62 0.774 3.126 1.678 1.00 0.00 H new ATOM 0 HA ALA A 62 1.422 1.964 3.617 1.00 0.00 H new ATOM 0 HB1 ALA A 62 3.709 2.905 3.993 1.00 0.00 H new ATOM 0 HB2 ALA A 62 3.280 2.875 2.266 1.00 0.00 H new ATOM 0 HB3 ALA A 62 3.206 4.404 3.175 1.00 0.00 H new ATOM 920 N LYS A 63 0.897 2.663 5.889 1.00 0.00 N ATOM 921 CA LYS A 63 0.630 3.022 7.274 1.00 0.00 C ATOM 922 C LYS A 63 1.862 3.692 7.850 1.00 0.00 C ATOM 923 O LYS A 63 1.778 4.661 8.605 1.00 0.00 O ATOM 924 CB LYS A 63 0.300 1.771 8.086 1.00 0.00 C ATOM 925 CG LYS A 63 -0.209 2.072 9.487 1.00 0.00 C ATOM 926 CD LYS A 63 0.261 1.028 10.487 1.00 0.00 C ATOM 927 CE LYS A 63 -0.022 -0.382 9.996 1.00 0.00 C ATOM 928 NZ LYS A 63 -1.473 -0.603 9.748 1.00 0.00 N ATOM 0 H LYS A 63 0.739 1.679 5.671 1.00 0.00 H new ATOM 0 HA LYS A 63 -0.221 3.702 7.318 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -0.452 1.189 7.552 1.00 0.00 H new ATOM 0 HB3 LYS A 63 1.192 1.149 8.158 1.00 0.00 H new ATOM 0 HG2 LYS A 63 0.139 3.057 9.798 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -1.298 2.106 9.480 1.00 0.00 H new ATOM 0 HD2 LYS A 63 1.330 1.146 10.662 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -0.237 1.188 11.443 1.00 0.00 H new ATOM 0 HE2 LYS A 63 0.535 -0.565 9.077 1.00 0.00 H new ATOM 0 HE3 LYS A 63 0.334 -1.101 10.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -1.792 -1.439 10.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -2.010 0.231 10.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -1.632 -0.756 8.732 1.00 0.00 H new ATOM 942 N SER A 64 3.008 3.160 7.455 1.00 0.00 N ATOM 943 CA SER A 64 4.295 3.677 7.878 1.00 0.00 C ATOM 944 C SER A 64 5.205 3.774 6.668 1.00 0.00 C ATOM 945 O SER A 64 4.895 3.225 5.611 1.00 0.00 O ATOM 946 CB SER A 64 4.924 2.776 8.944 1.00 0.00 C ATOM 947 OG SER A 64 4.483 3.134 10.243 1.00 0.00 O ATOM 0 H SER A 64 3.069 2.356 6.831 1.00 0.00 H new ATOM 0 HA SER A 64 4.157 4.664 8.318 1.00 0.00 H new ATOM 0 HB2 SER A 64 4.666 1.736 8.743 1.00 0.00 H new ATOM 0 HB3 SER A 64 6.010 2.851 8.892 1.00 0.00 H new ATOM 0 HG SER A 64 4.898 2.542 10.904 1.00 0.00 H new ATOM 953 N TYR A 65 6.316 4.476 6.803 1.00 0.00 N ATOM 954 CA TYR A 65 7.225 4.624 5.683 1.00 0.00 C ATOM 955 C TYR A 65 8.659 4.812 6.123 1.00 0.00 C ATOM 956 O TYR A 65 8.933 5.257 7.238 1.00 0.00 O ATOM 957 CB TYR A 65 6.828 5.826 4.836 1.00 0.00 C ATOM 958 CG TYR A 65 6.298 6.989 5.636 1.00 0.00 C ATOM 959 CD1 TYR A 65 5.070 6.908 6.274 1.00 0.00 C ATOM 960 CD2 TYR A 65 7.027 8.166 5.752 1.00 0.00 C ATOM 961 CE1 TYR A 65 4.577 7.970 7.008 1.00 0.00 C ATOM 962 CE2 TYR A 65 6.541 9.232 6.486 1.00 0.00 C ATOM 963 CZ TYR A 65 5.316 9.130 7.112 1.00 0.00 C ATOM 964 OH TYR A 65 4.830 10.191 7.841 1.00 0.00 O ATOM 0 H TYR A 65 6.606 4.945 7.661 1.00 0.00 H new ATOM 0 HA TYR A 65 7.156 3.702 5.106 1.00 0.00 H new ATOM 0 HB2 TYR A 65 7.694 6.157 4.263 1.00 0.00 H new ATOM 0 HB3 TYR A 65 6.070 5.517 4.117 1.00 0.00 H new ATOM 0 HD1 TYR A 65 4.489 6.001 6.196 1.00 0.00 H new ATOM 0 HD2 TYR A 65 7.986 8.249 5.262 1.00 0.00 H new ATOM 0 HE1 TYR A 65 3.618 7.892 7.498 1.00 0.00 H new ATOM 0 HE2 TYR A 65 7.118 10.141 6.569 1.00 0.00 H new ATOM 0 HH TYR A 65 5.474 10.929 7.814 1.00 0.00 H new ATOM 974 N ASN A 66 9.569 4.528 5.206 1.00 0.00 N ATOM 975 CA ASN A 66 10.991 4.729 5.467 1.00 0.00 C ATOM 976 C ASN A 66 11.562 5.540 4.328 1.00 0.00 C ATOM 977 O ASN A 66 12.738 5.451 3.976 1.00 0.00 O ATOM 978 CB ASN A 66 11.734 3.404 5.621 1.00 0.00 C ATOM 979 CG ASN A 66 12.414 3.273 6.969 1.00 0.00 C ATOM 980 OD1 ASN A 66 11.762 3.050 7.990 1.00 0.00 O ATOM 981 ND2 ASN A 66 13.734 3.409 6.978 1.00 0.00 N ATOM 0 H ASN A 66 9.354 4.160 4.279 1.00 0.00 H new ATOM 0 HA ASN A 66 11.115 5.260 6.411 1.00 0.00 H new ATOM 0 HB2 ASN A 66 11.032 2.580 5.490 1.00 0.00 H new ATOM 0 HB3 ASN A 66 12.480 3.316 4.831 1.00 0.00 H new ATOM 0 HD21 ASN A 66 14.249 3.329 7.855 1.00 0.00 H new ATOM 0 HD22 ASN A 66 14.234 3.593 6.108 1.00 0.00 H new ATOM 988 N ARG A 67 10.661 6.320 3.774 1.00 0.00 N ATOM 989 CA ARG A 67 10.918 7.207 2.649 1.00 0.00 C ATOM 990 C ARG A 67 12.378 7.239 2.238 1.00 0.00 C ATOM 991 O ARG A 67 13.278 7.409 3.061 1.00 0.00 O ATOM 992 CB ARG A 67 10.423 8.610 2.977 1.00 0.00 C ATOM 993 CG ARG A 67 9.680 9.275 1.834 1.00 0.00 C ATOM 994 CD ARG A 67 10.380 10.543 1.383 1.00 0.00 C ATOM 995 NE ARG A 67 10.814 11.354 2.516 1.00 0.00 N ATOM 996 CZ ARG A 67 11.405 12.536 2.389 1.00 0.00 C ATOM 997 NH1 ARG A 67 11.648 13.028 1.183 1.00 0.00 N ATOM 998 NH2 ARG A 67 11.753 13.225 3.468 1.00 0.00 N ATOM 0 H ARG A 67 9.696 6.360 4.101 1.00 0.00 H new ATOM 0 HA ARG A 67 10.369 6.811 1.795 1.00 0.00 H new ATOM 0 HB2 ARG A 67 9.767 8.561 3.846 1.00 0.00 H new ATOM 0 HB3 ARG A 67 11.275 9.231 3.256 1.00 0.00 H new ATOM 0 HG2 ARG A 67 9.603 8.582 0.996 1.00 0.00 H new ATOM 0 HG3 ARG A 67 8.663 9.511 2.147 1.00 0.00 H new ATOM 0 HD2 ARG A 67 11.243 10.283 0.770 1.00 0.00 H new ATOM 0 HD3 ARG A 67 9.707 11.126 0.755 1.00 0.00 H new ATOM 0 HE ARG A 67 10.655 10.993 3.457 1.00 0.00 H new ATOM 0 HH11 ARG A 67 11.381 12.499 0.353 1.00 0.00 H new ATOM 0 HH12 ARG A 67 12.102 13.936 1.085 1.00 0.00 H new ATOM 0 HH21 ARG A 67 11.567 12.847 4.397 1.00 0.00 H new ATOM 0 HH22 ARG A 67 12.207 14.133 3.369 1.00 0.00 H new ATOM 1012 N VAL A 68 12.589 7.072 0.939 1.00 0.00 N ATOM 1013 CA VAL A 68 13.921 7.070 0.360 1.00 0.00 C ATOM 1014 C VAL A 68 13.897 7.718 -1.024 1.00 0.00 C ATOM 1015 O VAL A 68 14.450 7.206 -1.993 1.00 0.00 O ATOM 1016 CB VAL A 68 14.491 5.627 0.313 1.00 0.00 C ATOM 1017 CG1 VAL A 68 13.638 4.697 1.167 1.00 0.00 C ATOM 1018 CG2 VAL A 68 14.594 5.075 -1.104 1.00 0.00 C ATOM 0 H VAL A 68 11.841 6.934 0.260 1.00 0.00 H new ATOM 0 HA VAL A 68 14.585 7.662 0.990 1.00 0.00 H new ATOM 0 HB VAL A 68 15.504 5.678 0.712 1.00 0.00 H new ATOM 0 HG11 VAL A 68 14.048 3.688 1.126 1.00 0.00 H new ATOM 0 HG12 VAL A 68 13.639 5.048 2.199 1.00 0.00 H new ATOM 0 HG13 VAL A 68 12.616 4.690 0.787 1.00 0.00 H new ATOM 0 HG21 VAL A 68 14.999 4.064 -1.072 1.00 0.00 H new ATOM 0 HG22 VAL A 68 13.604 5.055 -1.560 1.00 0.00 H new ATOM 0 HG23 VAL A 68 15.253 5.711 -1.695 1.00 0.00 H new ATOM 1028 N THR A 69 13.237 8.866 -1.088 1.00 0.00 N ATOM 1029 CA THR A 69 13.102 9.628 -2.325 1.00 0.00 C ATOM 1030 C THR A 69 14.034 9.108 -3.409 1.00 0.00 C ATOM 1031 O THR A 69 15.249 9.046 -3.225 1.00 0.00 O ATOM 1032 CB THR A 69 13.376 11.109 -2.072 1.00 0.00 C ATOM 1033 OG1 THR A 69 12.315 11.698 -1.340 1.00 0.00 O ATOM 1034 CG2 THR A 69 13.553 11.907 -3.345 1.00 0.00 C ATOM 0 H THR A 69 12.779 9.297 -0.285 1.00 0.00 H new ATOM 0 HA THR A 69 12.077 9.506 -2.674 1.00 0.00 H new ATOM 0 HB THR A 69 14.308 11.140 -1.508 1.00 0.00 H new ATOM 0 HG1 THR A 69 11.475 11.581 -1.831 1.00 0.00 H new ATOM 0 HG21 THR A 69 13.745 12.951 -3.096 1.00 0.00 H new ATOM 0 HG22 THR A 69 14.395 11.508 -3.910 1.00 0.00 H new ATOM 0 HG23 THR A 69 12.647 11.838 -3.947 1.00 0.00 H new ATOM 1042 N VAL A 70 13.451 8.721 -4.534 1.00 0.00 N ATOM 1043 CA VAL A 70 14.225 8.192 -5.646 1.00 0.00 C ATOM 1044 C VAL A 70 14.089 9.028 -6.907 1.00 0.00 C ATOM 1045 O VAL A 70 13.554 10.136 -6.899 1.00 0.00 O ATOM 1046 CB VAL A 70 13.820 6.748 -5.987 1.00 0.00 C ATOM 1047 CG1 VAL A 70 13.726 5.906 -4.725 1.00 0.00 C ATOM 1048 CG2 VAL A 70 12.501 6.717 -6.745 1.00 0.00 C ATOM 0 H VAL A 70 12.446 8.763 -4.700 1.00 0.00 H new ATOM 0 HA VAL A 70 15.261 8.221 -5.310 1.00 0.00 H new ATOM 0 HB VAL A 70 14.592 6.325 -6.630 1.00 0.00 H new ATOM 0 HG11 VAL A 70 13.438 4.888 -4.987 1.00 0.00 H new ATOM 0 HG12 VAL A 70 14.694 5.892 -4.224 1.00 0.00 H new ATOM 0 HG13 VAL A 70 12.978 6.334 -4.057 1.00 0.00 H new ATOM 0 HG21 VAL A 70 12.237 5.685 -6.974 1.00 0.00 H new ATOM 0 HG22 VAL A 70 11.718 7.164 -6.132 1.00 0.00 H new ATOM 0 HG23 VAL A 70 12.601 7.280 -7.673 1.00 0.00 H new ATOM 1058 N MET A 71 14.592 8.455 -7.991 1.00 0.00 N ATOM 1059 CA MET A 71 14.570 9.073 -9.306 1.00 0.00 C ATOM 1060 C MET A 71 14.405 10.591 -9.237 1.00 0.00 C ATOM 1061 O MET A 71 15.237 11.293 -8.659 1.00 0.00 O ATOM 1062 CB MET A 71 13.477 8.438 -10.174 1.00 0.00 C ATOM 1063 CG MET A 71 12.098 8.439 -9.540 1.00 0.00 C ATOM 1064 SD MET A 71 10.796 8.764 -10.743 1.00 0.00 S ATOM 1065 CE MET A 71 11.320 7.713 -12.096 1.00 0.00 C ATOM 0 H MET A 71 15.033 7.535 -7.980 1.00 0.00 H new ATOM 0 HA MET A 71 15.540 8.888 -9.768 1.00 0.00 H new ATOM 0 HB2 MET A 71 13.428 8.971 -11.124 1.00 0.00 H new ATOM 0 HB3 MET A 71 13.760 7.410 -10.400 1.00 0.00 H new ATOM 0 HG2 MET A 71 11.918 7.475 -9.064 1.00 0.00 H new ATOM 0 HG3 MET A 71 12.062 9.194 -8.755 1.00 0.00 H new ATOM 0 HE1 MET A 71 10.452 7.418 -12.685 1.00 0.00 H new ATOM 0 HE2 MET A 71 12.020 8.257 -12.729 1.00 0.00 H new ATOM 0 HE3 MET A 71 11.807 6.823 -11.698 1.00 0.00 H new ATOM 1075 N GLY A 72 13.342 11.087 -9.849 1.00 0.00 N ATOM 1076 CA GLY A 72 13.076 12.517 -9.880 1.00 0.00 C ATOM 1077 C GLY A 72 12.657 13.084 -8.536 1.00 0.00 C ATOM 1078 O GLY A 72 11.878 14.035 -8.474 1.00 0.00 O ATOM 0 H GLY A 72 12.647 10.519 -10.333 1.00 0.00 H new ATOM 0 HA2 GLY A 72 13.970 13.038 -10.222 1.00 0.00 H new ATOM 0 HA3 GLY A 72 12.292 12.717 -10.610 1.00 0.00 H new ATOM 1082 N GLY A 73 13.170 12.501 -7.462 1.00 0.00 N ATOM 1083 CA GLY A 73 12.829 12.969 -6.131 1.00 0.00 C ATOM 1084 C GLY A 73 11.625 12.245 -5.574 1.00 0.00 C ATOM 1085 O GLY A 73 10.942 12.742 -4.678 1.00 0.00 O ATOM 0 H GLY A 73 13.816 11.712 -7.487 1.00 0.00 H new ATOM 0 HA2 GLY A 73 13.680 12.825 -5.466 1.00 0.00 H new ATOM 0 HA3 GLY A 73 12.627 14.040 -6.163 1.00 0.00 H new ATOM 1089 N PHE A 74 11.369 11.063 -6.116 1.00 0.00 N ATOM 1090 CA PHE A 74 10.244 10.245 -5.690 1.00 0.00 C ATOM 1091 C PHE A 74 10.149 10.180 -4.176 1.00 0.00 C ATOM 1092 O PHE A 74 10.950 10.782 -3.463 1.00 0.00 O ATOM 1093 CB PHE A 74 10.388 8.835 -6.257 1.00 0.00 C ATOM 1094 CG PHE A 74 9.580 8.606 -7.502 1.00 0.00 C ATOM 1095 CD1 PHE A 74 8.904 9.654 -8.111 1.00 0.00 C ATOM 1096 CD2 PHE A 74 9.498 7.344 -8.065 1.00 0.00 C ATOM 1097 CE1 PHE A 74 8.163 9.445 -9.257 1.00 0.00 C ATOM 1098 CE2 PHE A 74 8.758 7.129 -9.211 1.00 0.00 C ATOM 1099 CZ PHE A 74 8.088 8.182 -9.808 1.00 0.00 C ATOM 0 H PHE A 74 11.931 10.647 -6.858 1.00 0.00 H new ATOM 0 HA PHE A 74 9.330 10.704 -6.068 1.00 0.00 H new ATOM 0 HB2 PHE A 74 11.439 8.645 -6.475 1.00 0.00 H new ATOM 0 HB3 PHE A 74 10.084 8.114 -5.498 1.00 0.00 H new ATOM 0 HD1 PHE A 74 8.958 10.644 -7.684 1.00 0.00 H new ATOM 0 HD2 PHE A 74 10.019 6.518 -7.603 1.00 0.00 H new ATOM 0 HE1 PHE A 74 7.642 10.269 -9.722 1.00 0.00 H new ATOM 0 HE2 PHE A 74 8.702 6.140 -9.641 1.00 0.00 H new ATOM 0 HZ PHE A 74 7.507 8.016 -10.703 1.00 0.00 H new ATOM 1109 N LYS A 75 9.160 9.434 -3.697 1.00 0.00 N ATOM 1110 CA LYS A 75 8.943 9.264 -2.270 1.00 0.00 C ATOM 1111 C LYS A 75 8.219 7.955 -1.997 1.00 0.00 C ATOM 1112 O LYS A 75 7.002 7.931 -1.816 1.00 0.00 O ATOM 1113 CB LYS A 75 8.132 10.431 -1.700 1.00 0.00 C ATOM 1114 CG LYS A 75 8.420 11.766 -2.366 1.00 0.00 C ATOM 1115 CD LYS A 75 7.606 11.943 -3.638 1.00 0.00 C ATOM 1116 CE LYS A 75 7.537 13.404 -4.057 1.00 0.00 C ATOM 1117 NZ LYS A 75 7.741 14.322 -2.903 1.00 0.00 N ATOM 0 H LYS A 75 8.492 8.934 -4.284 1.00 0.00 H new ATOM 0 HA LYS A 75 9.917 9.243 -1.781 1.00 0.00 H new ATOM 0 HB2 LYS A 75 7.070 10.207 -1.803 1.00 0.00 H new ATOM 0 HB3 LYS A 75 8.338 10.517 -0.633 1.00 0.00 H new ATOM 0 HG2 LYS A 75 8.193 12.576 -1.672 1.00 0.00 H new ATOM 0 HG3 LYS A 75 9.482 11.835 -2.600 1.00 0.00 H new ATOM 0 HD2 LYS A 75 8.050 11.354 -4.440 1.00 0.00 H new ATOM 0 HD3 LYS A 75 6.597 11.560 -3.482 1.00 0.00 H new ATOM 0 HE2 LYS A 75 8.295 13.600 -4.816 1.00 0.00 H new ATOM 0 HE3 LYS A 75 6.568 13.605 -4.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 7.504 15.294 -3.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 7.127 14.032 -2.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 8.735 14.282 -2.599 1.00 0.00 H new ATOM 1131 N VAL A 76 8.979 6.869 -1.957 1.00 0.00 N ATOM 1132 CA VAL A 76 8.426 5.547 -1.691 1.00 0.00 C ATOM 1133 C VAL A 76 8.170 5.379 -0.230 1.00 0.00 C ATOM 1134 O VAL A 76 7.935 4.270 0.251 1.00 0.00 O ATOM 1135 CB VAL A 76 9.414 4.450 -2.119 1.00 0.00 C ATOM 1136 CG1 VAL A 76 9.632 4.499 -3.624 1.00 0.00 C ATOM 1137 CG2 VAL A 76 10.708 4.702 -1.369 1.00 0.00 C ATOM 0 H VAL A 76 9.988 6.878 -2.107 1.00 0.00 H new ATOM 0 HA VAL A 76 7.498 5.459 -2.256 1.00 0.00 H new ATOM 0 HB VAL A 76 9.029 3.458 -1.884 1.00 0.00 H new ATOM 0 HG11 VAL A 76 10.334 3.717 -3.916 1.00 0.00 H new ATOM 0 HG12 VAL A 76 8.682 4.343 -4.135 1.00 0.00 H new ATOM 0 HG13 VAL A 76 10.037 5.472 -3.901 1.00 0.00 H new ATOM 0 HG21 VAL A 76 11.441 3.944 -1.643 1.00 0.00 H new ATOM 0 HG22 VAL A 76 11.092 5.689 -1.628 1.00 0.00 H new ATOM 0 HG23 VAL A 76 10.522 4.655 -0.296 1.00 0.00 H new ATOM 1147 N GLU A 77 8.240 6.487 0.468 1.00 0.00 N ATOM 1148 CA GLU A 77 8.050 6.480 1.906 1.00 0.00 C ATOM 1149 C GLU A 77 8.387 5.081 2.381 1.00 0.00 C ATOM 1150 O GLU A 77 7.628 4.459 3.119 1.00 0.00 O ATOM 1151 CB GLU A 77 6.602 6.848 2.250 1.00 0.00 C ATOM 1152 CG GLU A 77 5.820 7.409 1.071 1.00 0.00 C ATOM 1153 CD GLU A 77 6.083 8.884 0.837 1.00 0.00 C ATOM 1154 OE1 GLU A 77 7.265 9.262 0.700 1.00 0.00 O ATOM 1155 OE2 GLU A 77 5.106 9.661 0.786 1.00 0.00 O ATOM 0 H GLU A 77 8.427 7.406 0.068 1.00 0.00 H new ATOM 0 HA GLU A 77 8.689 7.214 2.397 1.00 0.00 H new ATOM 0 HB2 GLU A 77 6.090 5.962 2.626 1.00 0.00 H new ATOM 0 HB3 GLU A 77 6.604 7.582 3.056 1.00 0.00 H new ATOM 0 HG2 GLU A 77 6.080 6.852 0.171 1.00 0.00 H new ATOM 0 HG3 GLU A 77 4.754 7.258 1.243 1.00 0.00 H new ATOM 1162 N ASN A 78 9.504 4.563 1.848 1.00 0.00 N ATOM 1163 CA ASN A 78 9.911 3.186 2.100 1.00 0.00 C ATOM 1164 C ASN A 78 8.813 2.519 2.868 1.00 0.00 C ATOM 1165 O ASN A 78 8.969 2.160 4.033 1.00 0.00 O ATOM 1166 CB ASN A 78 11.205 3.032 2.875 1.00 0.00 C ATOM 1167 CG ASN A 78 11.502 1.557 3.062 1.00 0.00 C ATOM 1168 OD1 ASN A 78 10.592 0.764 3.291 1.00 0.00 O ATOM 1169 ND2 ASN A 78 12.758 1.174 3.009 1.00 0.00 N ATOM 0 H ASN A 78 10.137 5.083 1.240 1.00 0.00 H new ATOM 0 HA ASN A 78 10.093 2.732 1.126 1.00 0.00 H new ATOM 0 HB2 ASN A 78 12.023 3.515 2.340 1.00 0.00 H new ATOM 0 HB3 ASN A 78 11.123 3.524 3.844 1.00 0.00 H new ATOM 0 HD21 ASN A 78 12.999 0.195 3.160 1.00 0.00 H new ATOM 0 HD22 ASN A 78 13.492 1.856 2.817 1.00 0.00 H new ATOM 1174 N HIS A 79 7.680 2.429 2.225 1.00 0.00 N ATOM 1175 CA HIS A 79 6.519 1.883 2.861 1.00 0.00 C ATOM 1176 C HIS A 79 6.875 0.723 3.755 1.00 0.00 C ATOM 1177 O HIS A 79 7.261 -0.347 3.306 1.00 0.00 O ATOM 1178 CB HIS A 79 5.458 1.546 1.822 1.00 0.00 C ATOM 1179 CG HIS A 79 5.050 2.787 1.116 1.00 0.00 C ATOM 1180 ND1 HIS A 79 4.059 2.896 0.173 1.00 0.00 N ATOM 1181 CD2 HIS A 79 5.559 4.019 1.269 1.00 0.00 C ATOM 1182 CE1 HIS A 79 4.002 4.175 -0.213 1.00 0.00 C ATOM 1183 NE2 HIS A 79 4.897 4.904 0.425 1.00 0.00 N ATOM 0 H HIS A 79 7.539 2.728 1.260 1.00 0.00 H new ATOM 0 HA HIS A 79 6.086 2.636 3.520 1.00 0.00 H new ATOM 0 HB2 HIS A 79 5.849 0.820 1.109 1.00 0.00 H new ATOM 0 HB3 HIS A 79 4.594 1.087 2.303 1.00 0.00 H new ATOM 0 HD2 HIS A 79 6.360 4.283 1.944 1.00 0.00 H new ATOM 0 HE1 HIS A 79 3.313 4.560 -0.950 1.00 0.00 H new ATOM 0 HE2 HIS A 79 5.067 5.904 0.321 1.00 0.00 H new ATOM 1191 N THR A 80 6.770 0.985 5.038 1.00 0.00 N ATOM 1192 CA THR A 80 7.094 0.003 6.052 1.00 0.00 C ATOM 1193 C THR A 80 5.821 -0.576 6.670 1.00 0.00 C ATOM 1194 O THR A 80 5.874 -1.506 7.474 1.00 0.00 O ATOM 1195 CB THR A 80 7.989 0.648 7.109 1.00 0.00 C ATOM 1196 OG1 THR A 80 7.219 1.394 8.035 1.00 0.00 O ATOM 1197 CG2 THR A 80 9.026 1.582 6.505 1.00 0.00 C ATOM 0 H THR A 80 6.458 1.882 5.409 1.00 0.00 H new ATOM 0 HA THR A 80 7.635 -0.827 5.597 1.00 0.00 H new ATOM 0 HB THR A 80 8.501 -0.175 7.608 1.00 0.00 H new ATOM 0 HG1 THR A 80 7.812 1.797 8.704 1.00 0.00 H new ATOM 0 HG21 THR A 80 9.635 2.013 7.300 1.00 0.00 H new ATOM 0 HG22 THR A 80 9.665 1.023 5.821 1.00 0.00 H new ATOM 0 HG23 THR A 80 8.523 2.381 5.960 1.00 0.00 H new ATOM 1205 N ALA A 81 4.677 -0.023 6.267 1.00 0.00 N ATOM 1206 CA ALA A 81 3.383 -0.474 6.746 1.00 0.00 C ATOM 1207 C ALA A 81 2.298 0.025 5.797 1.00 0.00 C ATOM 1208 O ALA A 81 2.416 1.116 5.244 1.00 0.00 O ATOM 1209 CB ALA A 81 3.145 0.023 8.164 1.00 0.00 C ATOM 0 H ALA A 81 4.628 0.748 5.601 1.00 0.00 H new ATOM 0 HA ALA A 81 3.356 -1.563 6.769 1.00 0.00 H new ATOM 0 HB1 ALA A 81 2.171 -0.322 8.512 1.00 0.00 H new ATOM 0 HB2 ALA A 81 3.923 -0.365 8.821 1.00 0.00 H new ATOM 0 HB3 ALA A 81 3.170 1.113 8.177 1.00 0.00 H new ATOM 1215 N CYS A 82 1.257 -0.773 5.584 1.00 0.00 N ATOM 1216 CA CYS A 82 0.185 -0.379 4.671 1.00 0.00 C ATOM 1217 C CYS A 82 -1.169 -0.332 5.376 1.00 0.00 C ATOM 1218 O CYS A 82 -1.371 -0.974 6.408 1.00 0.00 O ATOM 1219 CB CYS A 82 0.118 -1.340 3.483 1.00 0.00 C ATOM 1220 SG CYS A 82 1.559 -1.245 2.374 1.00 0.00 S ATOM 0 H CYS A 82 1.131 -1.685 6.023 1.00 0.00 H new ATOM 0 HA CYS A 82 0.413 0.625 4.313 1.00 0.00 H new ATOM 0 HB2 CYS A 82 0.027 -2.359 3.858 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -0.784 -1.130 2.909 1.00 0.00 H new ATOM 1225 N HIS A 83 -2.094 0.433 4.801 1.00 0.00 N ATOM 1226 CA HIS A 83 -3.438 0.574 5.350 1.00 0.00 C ATOM 1227 C HIS A 83 -4.244 1.579 4.531 1.00 0.00 C ATOM 1228 O HIS A 83 -3.880 2.751 4.437 1.00 0.00 O ATOM 1229 CB HIS A 83 -3.378 1.016 6.814 1.00 0.00 C ATOM 1230 CG HIS A 83 -3.153 2.485 6.990 1.00 0.00 C ATOM 1231 ND1 HIS A 83 -2.301 3.333 6.367 1.00 0.00 N flip ATOM 1232 CD2 HIS A 83 -3.849 3.249 7.902 1.00 0.00 C flip ATOM 1233 CE1 HIS A 83 -2.498 4.581 6.907 1.00 0.00 C flip ATOM 1234 NE2 HIS A 83 -3.438 4.503 7.831 1.00 0.00 N flip ATOM 0 H HIS A 83 -1.934 0.968 3.948 1.00 0.00 H new ATOM 0 HA HIS A 83 -3.932 -0.397 5.300 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -4.310 0.739 7.307 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -2.578 0.472 7.316 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -4.612 2.880 8.571 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -1.970 5.479 6.622 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -3.787 5.278 8.394 1.00 0.00 H new