USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 226 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 191 ASN : amide:sc= 0.502 K(o=1.6,f=-6.1!) USER MOD Set 1.2: A 198 THR OG1 : rot 123:sc= 1.14 USER MOD Set 2.1: A 182 THR OG1 : rot -140:sc= -0.248 USER MOD Set 2.2: A 186 GLN : amide:sc= -0.625 K(o=-0.87,f=-0.25) USER MOD Single : A 179 MET CE :methyl -160:sc= -0.519 (180deg=-1.04) USER MOD Single : A 181 LYS NZ :NH3+ -170:sc=-0.00174 (180deg=-0.0965) USER MOD Single : A 183 SER OG : rot 180:sc= 0.0398 USER MOD Single : A 184 SER OG : rot 180:sc= 0 USER MOD Single : A 188 TYR OH : rot 180:sc= 0 USER MOD Single : A 192 HIS : no HD1:sc= -1.03 K(o=-1,f=-0.51) USER MOD Single : A 195 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 196 THR OG1 : rot 144:sc= 1.22 USER MOD Single : A 197 THR OG1 : rot 180:sc= 0 USER MOD Single : A 200 GLN : amide:sc= -0.0274 X(o=-0.027,f=-0.41) USER MOD ----------------------------------------------------------------- ATOM 43 N LEU A 173 10.704 2.719 -3.253 1.00 15.00 N ATOM 44 CA LEU A 173 9.444 2.125 -3.663 1.00 15.00 C ATOM 45 C LEU A 173 9.568 0.605 -3.686 1.00 15.00 C ATOM 46 O LEU A 173 10.319 0.053 -4.491 1.00 15.00 O ATOM 47 CB LEU A 173 9.032 2.663 -5.042 1.00 15.00 C ATOM 48 CG LEU A 173 7.523 2.717 -5.321 1.00 15.00 C ATOM 49 CD1 LEU A 173 6.930 1.322 -5.453 1.00 15.00 C ATOM 50 CD2 LEU A 173 6.815 3.499 -4.225 1.00 15.00 C ATOM 0 HA LEU A 173 8.669 2.395 -2.946 1.00 15.00 H new ATOM 0 HB2 LEU A 173 9.438 3.668 -5.154 1.00 15.00 H new ATOM 0 HB3 LEU A 173 9.501 2.043 -5.806 1.00 15.00 H new ATOM 0 HG LEU A 173 7.374 3.228 -6.272 1.00 15.00 H new ATOM 0 HD11 LEU A 173 5.861 1.398 -5.650 1.00 15.00 H new ATOM 0 HD12 LEU A 173 7.414 0.797 -6.277 1.00 15.00 H new ATOM 0 HD13 LEU A 173 7.090 0.770 -4.527 1.00 15.00 H new ATOM 0 HD21 LEU A 173 5.746 3.531 -4.433 1.00 15.00 H new ATOM 0 HD22 LEU A 173 6.983 3.012 -3.264 1.00 15.00 H new ATOM 0 HD23 LEU A 173 7.208 4.515 -4.191 1.00 15.00 H new ATOM 62 N PRO A 174 8.853 -0.083 -2.783 1.00 15.00 N ATOM 63 CA PRO A 174 8.860 -1.541 -2.722 1.00 15.00 C ATOM 64 C PRO A 174 8.049 -2.155 -3.868 1.00 15.00 C ATOM 65 O PRO A 174 6.887 -1.807 -4.081 1.00 15.00 O ATOM 66 CB PRO A 174 8.247 -1.853 -1.349 1.00 15.00 C ATOM 67 CG PRO A 174 7.464 -0.644 -0.953 1.00 15.00 C ATOM 68 CD PRO A 174 7.976 0.521 -1.764 1.00 15.00 C ATOM 0 HA PRO A 174 9.858 -1.964 -2.834 1.00 15.00 H new ATOM 0 HB2 PRO A 174 7.605 -2.732 -1.401 1.00 15.00 H new ATOM 0 HB3 PRO A 174 9.025 -2.069 -0.616 1.00 15.00 H new ATOM 0 HG2 PRO A 174 6.401 -0.800 -1.137 1.00 15.00 H new ATOM 0 HG3 PRO A 174 7.578 -0.447 0.113 1.00 15.00 H new ATOM 0 HD2 PRO A 174 7.156 1.072 -2.225 1.00 15.00 H new ATOM 0 HD3 PRO A 174 8.524 1.227 -1.140 1.00 15.00 H new ATOM 76 N ALA A 175 8.666 -3.088 -4.589 1.00 15.00 N ATOM 77 CA ALA A 175 8.105 -3.593 -5.841 1.00 15.00 C ATOM 78 C ALA A 175 7.194 -4.798 -5.624 1.00 15.00 C ATOM 79 O ALA A 175 6.477 -5.213 -6.536 1.00 15.00 O ATOM 80 CB ALA A 175 9.225 -3.948 -6.808 1.00 15.00 C ATOM 0 H ALA A 175 9.557 -3.511 -4.328 1.00 15.00 H new ATOM 0 HA ALA A 175 7.492 -2.799 -6.267 1.00 15.00 H new ATOM 0 HB1 ALA A 175 8.798 -4.323 -7.738 1.00 15.00 H new ATOM 0 HB2 ALA A 175 9.822 -3.060 -7.015 1.00 15.00 H new ATOM 0 HB3 ALA A 175 9.859 -4.716 -6.364 1.00 15.00 H new ATOM 86 N GLY A 176 7.221 -5.355 -4.423 1.00 15.00 N ATOM 87 CA GLY A 176 6.319 -6.447 -4.091 1.00 15.00 C ATOM 88 C GLY A 176 5.029 -5.927 -3.496 1.00 15.00 C ATOM 89 O GLY A 176 4.209 -6.687 -2.972 1.00 15.00 O ATOM 0 H GLY A 176 7.849 -5.074 -3.670 1.00 15.00 H new ATOM 0 HA2 GLY A 176 6.101 -7.028 -4.987 1.00 15.00 H new ATOM 0 HA3 GLY A 176 6.803 -7.121 -3.384 1.00 15.00 H new ATOM 93 N TRP A 177 4.858 -4.618 -3.588 1.00 15.00 N ATOM 94 CA TRP A 177 3.757 -3.932 -2.943 1.00 15.00 C ATOM 95 C TRP A 177 2.896 -3.218 -3.976 1.00 15.00 C ATOM 96 O TRP A 177 3.397 -2.723 -4.987 1.00 15.00 O ATOM 97 CB TRP A 177 4.300 -2.925 -1.926 1.00 15.00 C ATOM 98 CG TRP A 177 5.090 -3.556 -0.813 1.00 15.00 C ATOM 99 CD1 TRP A 177 6.204 -4.338 -0.932 1.00 15.00 C ATOM 100 CD2 TRP A 177 4.838 -3.443 0.591 1.00 15.00 C ATOM 101 NE1 TRP A 177 6.649 -4.725 0.305 1.00 15.00 N ATOM 102 CE2 TRP A 177 5.831 -4.187 1.255 1.00 15.00 C ATOM 103 CE3 TRP A 177 3.871 -2.787 1.351 1.00 15.00 C ATOM 104 CZ2 TRP A 177 5.883 -4.291 2.636 1.00 15.00 C ATOM 105 CZ3 TRP A 177 3.925 -2.890 2.724 1.00 15.00 C ATOM 106 CH2 TRP A 177 4.925 -3.636 3.352 1.00 15.00 C ATOM 0 H TRP A 177 5.480 -4.004 -4.113 1.00 15.00 H new ATOM 0 HA TRP A 177 3.139 -4.667 -2.426 1.00 15.00 H new ATOM 0 HB2 TRP A 177 4.932 -2.203 -2.444 1.00 15.00 H new ATOM 0 HB3 TRP A 177 3.466 -2.369 -1.498 1.00 15.00 H new ATOM 0 HD1 TRP A 177 6.668 -4.612 -1.868 1.00 15.00 H new ATOM 0 HE1 TRP A 177 7.459 -5.318 0.486 1.00 15.00 H new ATOM 0 HE3 TRP A 177 3.094 -2.209 0.873 1.00 15.00 H new ATOM 0 HZ2 TRP A 177 6.653 -4.869 3.126 1.00 15.00 H new ATOM 0 HZ3 TRP A 177 3.182 -2.386 3.324 1.00 15.00 H new ATOM 0 HH2 TRP A 177 4.940 -3.695 4.430 1.00 15.00 H new ATOM 117 N GLU A 178 1.604 -3.160 -3.710 1.00 15.00 N ATOM 118 CA GLU A 178 0.673 -2.495 -4.600 1.00 15.00 C ATOM 119 C GLU A 178 0.398 -1.084 -4.101 1.00 15.00 C ATOM 120 O GLU A 178 0.122 -0.880 -2.917 1.00 15.00 O ATOM 121 CB GLU A 178 -0.637 -3.284 -4.695 1.00 15.00 C ATOM 122 CG GLU A 178 -1.528 -2.808 -5.826 1.00 15.00 C ATOM 123 CD GLU A 178 -0.757 -2.665 -7.120 1.00 15.00 C ATOM 124 OE1 GLU A 178 -0.479 -3.694 -7.771 1.00 15.00 O ATOM 125 OE2 GLU A 178 -0.401 -1.525 -7.480 1.00 15.00 O1- ATOM 0 H GLU A 178 1.175 -3.568 -2.880 1.00 15.00 H new ATOM 0 HA GLU A 178 1.117 -2.443 -5.594 1.00 15.00 H new ATOM 0 HB2 GLU A 178 -0.410 -4.341 -4.837 1.00 15.00 H new ATOM 0 HB3 GLU A 178 -1.177 -3.198 -3.752 1.00 15.00 H new ATOM 0 HG2 GLU A 178 -2.347 -3.513 -5.966 1.00 15.00 H new ATOM 0 HG3 GLU A 178 -1.974 -1.850 -5.560 1.00 15.00 H new ATOM 132 N MET A 179 0.444 -0.119 -5.005 1.00 15.00 N ATOM 133 CA MET A 179 0.251 1.272 -4.634 1.00 15.00 C ATOM 134 C MET A 179 -1.216 1.641 -4.712 1.00 15.00 C ATOM 135 O MET A 179 -1.712 1.982 -5.787 1.00 15.00 O ATOM 136 CB MET A 179 1.024 2.216 -5.557 1.00 15.00 C ATOM 137 CG MET A 179 2.512 1.960 -5.627 1.00 15.00 C ATOM 138 SD MET A 179 3.388 2.518 -4.156 1.00 15.00 S ATOM 139 CE MET A 179 3.204 4.292 -4.321 1.00 15.00 C ATOM 0 H MET A 179 0.613 -0.273 -5.999 1.00 15.00 H new ATOM 0 HA MET A 179 0.621 1.381 -3.615 1.00 15.00 H new ATOM 0 HB2 MET A 179 0.609 2.139 -6.562 1.00 15.00 H new ATOM 0 HB3 MET A 179 0.862 3.241 -5.223 1.00 15.00 H new ATOM 0 HG2 MET A 179 2.686 0.893 -5.765 1.00 15.00 H new ATOM 0 HG3 MET A 179 2.922 2.465 -6.502 1.00 15.00 H new ATOM 0 HE1 MET A 179 3.962 4.794 -3.720 1.00 15.00 H new ATOM 0 HE2 MET A 179 3.325 4.575 -5.367 1.00 15.00 H new ATOM 0 HE3 MET A 179 2.213 4.589 -3.977 1.00 15.00 H new ATOM 149 N ALA A 180 -1.919 1.549 -3.599 1.00 15.00 N ATOM 150 CA ALA A 180 -3.296 1.984 -3.574 1.00 15.00 C ATOM 151 C ALA A 180 -3.344 3.450 -3.192 1.00 15.00 C ATOM 152 O ALA A 180 -3.389 3.807 -2.013 1.00 15.00 O ATOM 153 CB ALA A 180 -4.117 1.133 -2.630 1.00 15.00 C ATOM 0 H ALA A 180 -1.564 1.183 -2.716 1.00 15.00 H new ATOM 0 HA ALA A 180 -3.734 1.864 -4.565 1.00 15.00 H new ATOM 0 HB1 ALA A 180 -5.150 1.482 -2.630 1.00 15.00 H new ATOM 0 HB2 ALA A 180 -4.085 0.093 -2.956 1.00 15.00 H new ATOM 0 HB3 ALA A 180 -3.708 1.210 -1.622 1.00 15.00 H new ATOM 159 N LYS A 181 -3.285 4.290 -4.209 1.00 15.00 N ATOM 160 CA LYS A 181 -3.222 5.724 -4.022 1.00 15.00 C ATOM 161 C LYS A 181 -4.615 6.325 -4.132 1.00 15.00 C ATOM 162 O LYS A 181 -5.189 6.389 -5.221 1.00 15.00 O ATOM 163 CB LYS A 181 -2.294 6.346 -5.072 1.00 15.00 C ATOM 164 CG LYS A 181 -0.883 5.759 -5.093 1.00 15.00 C ATOM 165 CD LYS A 181 -0.099 6.264 -6.296 1.00 15.00 C ATOM 166 CE LYS A 181 -0.760 5.845 -7.604 1.00 15.00 C ATOM 167 NZ LYS A 181 -0.785 4.365 -7.775 1.00 15.00 N1+ ATOM 0 H LYS A 181 -3.280 3.996 -5.186 1.00 15.00 H new ATOM 0 HA LYS A 181 -2.825 5.937 -3.029 1.00 15.00 H new ATOM 0 HB2 LYS A 181 -2.742 6.218 -6.057 1.00 15.00 H new ATOM 0 HB3 LYS A 181 -2.226 7.418 -4.890 1.00 15.00 H new ATOM 0 HG2 LYS A 181 -0.360 6.027 -4.175 1.00 15.00 H new ATOM 0 HG3 LYS A 181 -0.939 4.671 -5.122 1.00 15.00 H new ATOM 0 HD2 LYS A 181 -0.026 7.351 -6.255 1.00 15.00 H new ATOM 0 HD3 LYS A 181 0.918 5.875 -6.259 1.00 15.00 H new ATOM 0 HE2 LYS A 181 -1.780 6.229 -7.633 1.00 15.00 H new ATOM 0 HE3 LYS A 181 -0.225 6.296 -8.440 1.00 15.00 H new ATOM 0 HZ1 LYS A 181 -1.086 4.132 -8.743 1.00 15.00 H new ATOM 0 HZ2 LYS A 181 0.166 3.980 -7.606 1.00 15.00 H new ATOM 0 HZ3 LYS A 181 -1.453 3.948 -7.096 1.00 15.00 H new ATOM 181 N THR A 182 -5.173 6.720 -3.002 1.00 15.00 N ATOM 182 CA THR A 182 -6.501 7.300 -2.979 1.00 15.00 C ATOM 183 C THR A 182 -6.423 8.817 -3.136 1.00 15.00 C ATOM 184 O THR A 182 -5.559 9.466 -2.539 1.00 15.00 O ATOM 185 CB THR A 182 -7.223 6.958 -1.664 1.00 15.00 C ATOM 186 OG1 THR A 182 -6.980 5.591 -1.316 1.00 15.00 O ATOM 187 CG2 THR A 182 -8.717 7.191 -1.794 1.00 15.00 C ATOM 0 H THR A 182 -4.726 6.649 -2.088 1.00 15.00 H new ATOM 0 HA THR A 182 -7.065 6.880 -3.812 1.00 15.00 H new ATOM 0 HB THR A 182 -6.835 7.609 -0.881 1.00 15.00 H new ATOM 0 HG1 THR A 182 -7.802 5.193 -0.961 1.00 15.00 H new ATOM 0 HG21 THR A 182 -9.207 6.943 -0.853 1.00 15.00 H new ATOM 0 HG22 THR A 182 -8.902 8.238 -2.035 1.00 15.00 H new ATOM 0 HG23 THR A 182 -9.116 6.560 -2.588 1.00 15.00 H new ATOM 195 N SER A 183 -7.334 9.378 -3.927 1.00 15.00 N ATOM 196 CA SER A 183 -7.361 10.812 -4.188 1.00 15.00 C ATOM 197 C SER A 183 -7.682 11.610 -2.925 1.00 15.00 C ATOM 198 O SER A 183 -7.381 12.798 -2.838 1.00 15.00 O ATOM 199 CB SER A 183 -8.380 11.109 -5.285 1.00 15.00 C ATOM 200 OG SER A 183 -9.556 10.340 -5.095 1.00 15.00 O ATOM 0 H SER A 183 -8.069 8.854 -4.402 1.00 15.00 H new ATOM 0 HA SER A 183 -6.369 11.120 -4.519 1.00 15.00 H new ATOM 0 HB2 SER A 183 -8.628 12.170 -5.281 1.00 15.00 H new ATOM 0 HB3 SER A 183 -7.947 10.887 -6.261 1.00 15.00 H new ATOM 0 HG SER A 183 -10.199 10.544 -5.806 1.00 15.00 H new ATOM 206 N SER A 184 -8.296 10.943 -1.955 1.00 15.00 N ATOM 207 CA SER A 184 -8.607 11.545 -0.664 1.00 15.00 C ATOM 208 C SER A 184 -7.326 11.874 0.107 1.00 15.00 C ATOM 209 O SER A 184 -7.350 12.594 1.109 1.00 15.00 O ATOM 210 CB SER A 184 -9.484 10.596 0.152 1.00 15.00 C ATOM 211 OG SER A 184 -10.547 10.088 -0.640 1.00 15.00 O ATOM 0 H SER A 184 -8.592 9.971 -2.041 1.00 15.00 H new ATOM 0 HA SER A 184 -9.148 12.475 -0.837 1.00 15.00 H new ATOM 0 HB2 SER A 184 -8.881 9.771 0.531 1.00 15.00 H new ATOM 0 HB3 SER A 184 -9.888 11.120 1.018 1.00 15.00 H new ATOM 0 HG SER A 184 -11.096 9.481 -0.100 1.00 15.00 H new ATOM 217 N GLY A 185 -6.216 11.304 -0.345 1.00 15.00 N ATOM 218 CA GLY A 185 -4.956 11.482 0.340 1.00 15.00 C ATOM 219 C GLY A 185 -4.640 10.293 1.213 1.00 15.00 C ATOM 220 O GLY A 185 -4.135 10.441 2.325 1.00 15.00 O ATOM 0 H GLY A 185 -6.169 10.719 -1.179 1.00 15.00 H new ATOM 0 HA2 GLY A 185 -4.159 11.624 -0.390 1.00 15.00 H new ATOM 0 HA3 GLY A 185 -4.994 12.385 0.950 1.00 15.00 H new ATOM 224 N GLN A 186 -4.965 9.112 0.711 1.00 15.00 N ATOM 225 CA GLN A 186 -4.746 7.879 1.447 1.00 15.00 C ATOM 226 C GLN A 186 -3.720 7.026 0.727 1.00 15.00 C ATOM 227 O GLN A 186 -3.936 6.617 -0.413 1.00 15.00 O ATOM 228 CB GLN A 186 -6.057 7.099 1.600 1.00 15.00 C ATOM 229 CG GLN A 186 -7.149 7.885 2.303 1.00 15.00 C ATOM 230 CD GLN A 186 -8.417 7.084 2.542 1.00 15.00 C ATOM 231 OE1 GLN A 186 -9.124 7.319 3.520 1.00 15.00 O ATOM 232 NE2 GLN A 186 -8.727 6.141 1.659 1.00 15.00 N ATOM 0 H GLN A 186 -5.384 8.982 -0.210 1.00 15.00 H new ATOM 0 HA GLN A 186 -4.375 8.130 2.441 1.00 15.00 H new ATOM 0 HB2 GLN A 186 -6.412 6.802 0.613 1.00 15.00 H new ATOM 0 HB3 GLN A 186 -5.863 6.183 2.158 1.00 15.00 H new ATOM 0 HG2 GLN A 186 -6.769 8.242 3.260 1.00 15.00 H new ATOM 0 HG3 GLN A 186 -7.392 8.765 1.708 1.00 15.00 H new ATOM 0 HE21 GLN A 186 -8.118 5.972 0.858 1.00 15.00 H new ATOM 0 HE22 GLN A 186 -9.574 5.586 1.782 1.00 15.00 H new ATOM 241 N ARG A 187 -2.598 6.782 1.379 1.00 15.00 N ATOM 242 CA ARG A 187 -1.572 5.932 0.807 1.00 15.00 C ATOM 243 C ARG A 187 -1.453 4.642 1.608 1.00 15.00 C ATOM 244 O ARG A 187 -0.783 4.589 2.639 1.00 15.00 O ATOM 245 CB ARG A 187 -0.217 6.663 0.720 1.00 15.00 C ATOM 246 CG ARG A 187 0.244 7.294 2.028 1.00 15.00 C ATOM 247 CD ARG A 187 1.526 8.097 1.848 1.00 15.00 C ATOM 248 NE ARG A 187 2.685 7.256 1.541 1.00 15.00 N ATOM 249 CZ ARG A 187 3.583 7.546 0.598 1.00 15.00 C ATOM 250 NH1 ARG A 187 3.421 8.614 -0.174 1.00 15.00 N1+ ATOM 251 NH2 ARG A 187 4.644 6.771 0.431 1.00 15.00 N ATOM 0 H ARG A 187 -2.375 7.159 2.300 1.00 15.00 H new ATOM 0 HA ARG A 187 -1.866 5.680 -0.212 1.00 15.00 H new ATOM 0 HB2 ARG A 187 0.542 5.956 0.384 1.00 15.00 H new ATOM 0 HB3 ARG A 187 -0.286 7.441 -0.040 1.00 15.00 H new ATOM 0 HG2 ARG A 187 -0.541 7.944 2.414 1.00 15.00 H new ATOM 0 HG3 ARG A 187 0.406 6.513 2.771 1.00 15.00 H new ATOM 0 HD2 ARG A 187 1.386 8.821 1.046 1.00 15.00 H new ATOM 0 HD3 ARG A 187 1.725 8.664 2.758 1.00 15.00 H new ATOM 0 HE ARG A 187 2.813 6.399 2.079 1.00 15.00 H new ATOM 0 HH11 ARG A 187 2.608 9.216 -0.047 1.00 15.00 H new ATOM 0 HH12 ARG A 187 4.110 8.832 -0.894 1.00 15.00 H new ATOM 0 HH21 ARG A 187 4.775 5.951 1.024 1.00 15.00 H new ATOM 0 HH22 ARG A 187 5.330 6.994 -0.290 1.00 15.00 H new ATOM 265 N TYR A 188 -2.167 3.616 1.172 1.00 15.00 N ATOM 266 CA TYR A 188 -2.044 2.312 1.783 1.00 15.00 C ATOM 267 C TYR A 188 -1.487 1.335 0.763 1.00 15.00 C ATOM 268 O TYR A 188 -2.035 1.165 -0.329 1.00 15.00 O ATOM 269 CB TYR A 188 -3.381 1.826 2.382 1.00 15.00 C ATOM 270 CG TYR A 188 -4.507 1.595 1.395 1.00 15.00 C ATOM 271 CD1 TYR A 188 -5.335 2.634 0.984 1.00 15.00 C ATOM 272 CD2 TYR A 188 -4.755 0.324 0.892 1.00 15.00 C ATOM 273 CE1 TYR A 188 -6.373 2.412 0.097 1.00 15.00 C ATOM 274 CE2 TYR A 188 -5.789 0.095 0.008 1.00 15.00 C ATOM 275 CZ TYR A 188 -6.593 1.140 -0.388 1.00 15.00 C ATOM 276 OH TYR A 188 -7.631 0.908 -1.264 1.00 15.00 O ATOM 0 H TYR A 188 -2.833 3.665 0.401 1.00 15.00 H new ATOM 0 HA TYR A 188 -1.351 2.379 2.621 1.00 15.00 H new ATOM 0 HB2 TYR A 188 -3.199 0.895 2.919 1.00 15.00 H new ATOM 0 HB3 TYR A 188 -3.714 2.558 3.118 1.00 15.00 H new ATOM 0 HD1 TYR A 188 -5.165 3.631 1.364 1.00 15.00 H new ATOM 0 HD2 TYR A 188 -4.127 -0.500 1.199 1.00 15.00 H new ATOM 0 HE1 TYR A 188 -7.007 3.229 -0.214 1.00 15.00 H new ATOM 0 HE2 TYR A 188 -5.967 -0.900 -0.372 1.00 15.00 H new ATOM 0 HH TYR A 188 -7.646 -0.041 -1.510 1.00 15.00 H new ATOM 286 N PHE A 189 -0.372 0.727 1.102 1.00 15.00 N ATOM 287 CA PHE A 189 0.288 -0.179 0.192 1.00 15.00 C ATOM 288 C PHE A 189 -0.143 -1.604 0.480 1.00 15.00 C ATOM 289 O PHE A 189 -0.259 -2.011 1.638 1.00 15.00 O ATOM 290 CB PHE A 189 1.812 -0.048 0.293 1.00 15.00 C ATOM 291 CG PHE A 189 2.333 1.318 -0.068 1.00 15.00 C ATOM 292 CD1 PHE A 189 1.598 2.162 -0.886 1.00 15.00 C ATOM 293 CD2 PHE A 189 3.558 1.762 0.413 1.00 15.00 C ATOM 294 CE1 PHE A 189 2.069 3.415 -1.219 1.00 15.00 C ATOM 295 CE2 PHE A 189 4.034 3.016 0.082 1.00 15.00 C ATOM 296 CZ PHE A 189 3.289 3.843 -0.734 1.00 15.00 C ATOM 0 H PHE A 189 0.096 0.844 2.001 1.00 15.00 H new ATOM 0 HA PHE A 189 -0.002 0.081 -0.826 1.00 15.00 H new ATOM 0 HB2 PHE A 189 2.121 -0.286 1.311 1.00 15.00 H new ATOM 0 HB3 PHE A 189 2.274 -0.787 -0.361 1.00 15.00 H new ATOM 0 HD1 PHE A 189 0.643 1.834 -1.268 1.00 15.00 H new ATOM 0 HD2 PHE A 189 4.145 1.120 1.053 1.00 15.00 H new ATOM 0 HE1 PHE A 189 1.485 4.060 -1.858 1.00 15.00 H new ATOM 0 HE2 PHE A 189 4.989 3.349 0.462 1.00 15.00 H new ATOM 0 HZ PHE A 189 3.660 4.824 -0.993 1.00 15.00 H new ATOM 306 N LEU A 190 -0.377 -2.354 -0.575 1.00 15.00 N ATOM 307 CA LEU A 190 -0.748 -3.745 -0.440 1.00 15.00 C ATOM 308 C LEU A 190 0.495 -4.610 -0.429 1.00 15.00 C ATOM 309 O LEU A 190 1.405 -4.390 -1.216 1.00 15.00 O ATOM 310 CB LEU A 190 -1.597 -4.212 -1.622 1.00 15.00 C ATOM 311 CG LEU A 190 -3.056 -3.784 -1.654 1.00 15.00 C ATOM 312 CD1 LEU A 190 -3.790 -4.627 -2.685 1.00 15.00 C ATOM 313 CD2 LEU A 190 -3.698 -3.926 -0.284 1.00 15.00 C ATOM 0 H LEU A 190 -0.317 -2.022 -1.538 1.00 15.00 H new ATOM 0 HA LEU A 190 -1.312 -3.837 0.488 1.00 15.00 H new ATOM 0 HB2 LEU A 190 -1.123 -3.857 -2.537 1.00 15.00 H new ATOM 0 HB3 LEU A 190 -1.566 -5.301 -1.648 1.00 15.00 H new ATOM 0 HG LEU A 190 -3.117 -2.732 -1.931 1.00 15.00 H new ATOM 0 HD11 LEU A 190 -4.838 -4.330 -2.718 1.00 15.00 H new ATOM 0 HD12 LEU A 190 -3.339 -4.476 -3.666 1.00 15.00 H new ATOM 0 HD13 LEU A 190 -3.720 -5.680 -2.411 1.00 15.00 H new ATOM 0 HD21 LEU A 190 -4.741 -3.613 -0.337 1.00 15.00 H new ATOM 0 HD22 LEU A 190 -3.647 -4.967 0.035 1.00 15.00 H new ATOM 0 HD23 LEU A 190 -3.167 -3.300 0.433 1.00 15.00 H new ATOM 325 N ASN A 191 0.530 -5.617 0.412 1.00 15.00 N ATOM 326 CA ASN A 191 1.518 -6.649 0.254 1.00 15.00 C ATOM 327 C ASN A 191 0.893 -7.688 -0.649 1.00 15.00 C ATOM 328 O ASN A 191 0.169 -8.560 -0.179 1.00 15.00 O ATOM 329 CB ASN A 191 1.920 -7.291 1.594 1.00 15.00 C ATOM 330 CG ASN A 191 2.354 -6.290 2.655 1.00 15.00 C ATOM 331 OD1 ASN A 191 1.829 -5.184 2.746 1.00 15.00 O ATOM 332 ND2 ASN A 191 3.324 -6.678 3.469 1.00 15.00 N ATOM 0 H ASN A 191 -0.105 -5.740 1.200 1.00 15.00 H new ATOM 0 HA ASN A 191 2.433 -6.228 -0.163 1.00 15.00 H new ATOM 0 HB2 ASN A 191 1.077 -7.867 1.976 1.00 15.00 H new ATOM 0 HB3 ASN A 191 2.734 -7.994 1.418 1.00 15.00 H new ATOM 0 HD21 ASN A 191 3.658 -6.050 4.201 1.00 15.00 H new ATOM 0 HD22 ASN A 191 3.737 -7.605 3.364 1.00 15.00 H new ATOM 339 N HIS A 192 1.112 -7.551 -1.959 1.00 15.00 N ATOM 340 CA HIS A 192 0.400 -8.369 -2.943 1.00 15.00 C ATOM 341 C HIS A 192 0.816 -9.832 -2.832 1.00 15.00 C ATOM 342 O HIS A 192 0.209 -10.715 -3.431 1.00 15.00 O ATOM 343 CB HIS A 192 0.637 -7.858 -4.369 1.00 15.00 C ATOM 344 CG HIS A 192 -0.634 -7.593 -5.132 1.00 15.00 C ATOM 345 ND1 HIS A 192 -1.743 -8.412 -5.064 1.00 15.00 N ATOM 346 CD2 HIS A 192 -0.976 -6.578 -5.966 1.00 15.00 C ATOM 347 CE1 HIS A 192 -2.705 -7.914 -5.818 1.00 15.00 C ATOM 348 NE2 HIS A 192 -2.268 -6.804 -6.375 1.00 15.00 N ATOM 0 H HIS A 192 1.772 -6.886 -2.361 1.00 15.00 H new ATOM 0 HA HIS A 192 -0.665 -8.290 -2.727 1.00 15.00 H new ATOM 0 HB2 HIS A 192 1.223 -6.940 -4.325 1.00 15.00 H new ATOM 0 HB3 HIS A 192 1.233 -8.590 -4.914 1.00 15.00 H new ATOM 0 HD2 HIS A 192 -0.349 -5.747 -6.254 1.00 15.00 H new ATOM 0 HE1 HIS A 192 -3.686 -8.345 -5.955 1.00 15.00 H new ATOM 0 HE2 HIS A 192 -2.802 -6.208 -7.008 1.00 15.00 H new ATOM 357 N ILE A 193 1.865 -10.065 -2.064 1.00 15.00 N ATOM 358 CA ILE A 193 2.326 -11.410 -1.762 1.00 15.00 C ATOM 359 C ILE A 193 1.653 -11.949 -0.501 1.00 15.00 C ATOM 360 O ILE A 193 1.427 -13.152 -0.372 1.00 15.00 O ATOM 361 CB ILE A 193 3.854 -11.432 -1.554 1.00 15.00 C ATOM 362 CG1 ILE A 193 4.337 -10.069 -1.042 1.00 15.00 C ATOM 363 CG2 ILE A 193 4.563 -11.803 -2.848 1.00 15.00 C ATOM 364 CD1 ILE A 193 5.371 -10.156 0.054 1.00 15.00 C ATOM 0 H ILE A 193 2.422 -9.328 -1.632 1.00 15.00 H new ATOM 0 HA ILE A 193 2.063 -12.040 -2.612 1.00 15.00 H new ATOM 0 HB ILE A 193 4.095 -12.188 -0.807 1.00 15.00 H new ATOM 0 HG12 ILE A 193 4.754 -9.506 -1.877 1.00 15.00 H new ATOM 0 HG13 ILE A 193 3.479 -9.506 -0.674 1.00 15.00 H new ATOM 0 HG21 ILE A 193 5.640 -11.814 -2.682 1.00 15.00 H new ATOM 0 HG22 ILE A 193 4.236 -12.791 -3.172 1.00 15.00 H new ATOM 0 HG23 ILE A 193 4.321 -11.070 -3.618 1.00 15.00 H new ATOM 0 HD11 ILE A 193 5.661 -9.151 0.361 1.00 15.00 H new ATOM 0 HD12 ILE A 193 4.953 -10.690 0.907 1.00 15.00 H new ATOM 0 HD13 ILE A 193 6.247 -10.690 -0.314 1.00 15.00 H new ATOM 376 N ASP A 194 1.319 -11.049 0.418 1.00 15.00 N ATOM 377 CA ASP A 194 0.772 -11.444 1.715 1.00 15.00 C ATOM 378 C ASP A 194 -0.752 -11.291 1.739 1.00 15.00 C ATOM 379 O ASP A 194 -1.415 -11.805 2.642 1.00 15.00 O ATOM 380 CB ASP A 194 1.413 -10.618 2.848 1.00 15.00 C ATOM 381 CG ASP A 194 1.505 -11.388 4.155 1.00 15.00 C ATOM 382 OD1 ASP A 194 2.422 -12.227 4.290 1.00 15.00 O ATOM 383 OD2 ASP A 194 0.679 -11.147 5.056 1.00 15.00 O1- ATOM 0 H ASP A 194 1.417 -10.042 0.291 1.00 15.00 H new ATOM 0 HA ASP A 194 1.010 -12.496 1.874 1.00 15.00 H new ATOM 0 HB2 ASP A 194 2.412 -10.306 2.544 1.00 15.00 H new ATOM 0 HB3 ASP A 194 0.830 -9.711 3.006 1.00 15.00 H new ATOM 388 N GLN A 195 -1.293 -10.556 0.752 1.00 15.00 N ATOM 389 CA GLN A 195 -2.726 -10.213 0.697 1.00 15.00 C ATOM 390 C GLN A 195 -3.061 -9.288 1.868 1.00 15.00 C ATOM 391 O GLN A 195 -4.220 -9.067 2.227 1.00 15.00 O ATOM 392 CB GLN A 195 -3.584 -11.485 0.727 1.00 15.00 C ATOM 393 CG GLN A 195 -5.063 -11.249 0.463 1.00 15.00 C ATOM 394 CD GLN A 195 -5.872 -12.526 0.535 1.00 15.00 C ATOM 395 OE1 GLN A 195 -6.057 -13.214 -0.468 1.00 15.00 O ATOM 396 NE2 GLN A 195 -6.352 -12.860 1.723 1.00 15.00 N ATOM 0 H GLN A 195 -0.752 -10.184 -0.028 1.00 15.00 H new ATOM 0 HA GLN A 195 -2.946 -9.695 -0.236 1.00 15.00 H new ATOM 0 HB2 GLN A 195 -3.201 -12.185 -0.016 1.00 15.00 H new ATOM 0 HB3 GLN A 195 -3.472 -11.962 1.701 1.00 15.00 H new ATOM 0 HG2 GLN A 195 -5.450 -10.535 1.190 1.00 15.00 H new ATOM 0 HG3 GLN A 195 -5.186 -10.799 -0.522 1.00 15.00 H new ATOM 0 HE21 GLN A 195 -6.176 -12.262 2.531 1.00 15.00 H new ATOM 0 HE22 GLN A 195 -6.897 -13.715 1.831 1.00 15.00 H new ATOM 405 N THR A 196 -2.013 -8.691 2.395 1.00 15.00 N ATOM 406 CA THR A 196 -2.075 -7.896 3.604 1.00 15.00 C ATOM 407 C THR A 196 -2.123 -6.402 3.277 1.00 15.00 C ATOM 408 O THR A 196 -1.387 -5.928 2.416 1.00 15.00 O ATOM 409 CB THR A 196 -0.850 -8.255 4.468 1.00 15.00 C ATOM 410 OG1 THR A 196 -1.162 -9.380 5.294 1.00 15.00 O ATOM 411 CG2 THR A 196 -0.353 -7.111 5.325 1.00 15.00 C ATOM 0 H THR A 196 -1.079 -8.745 1.989 1.00 15.00 H new ATOM 0 HA THR A 196 -2.988 -8.116 4.157 1.00 15.00 H new ATOM 0 HB THR A 196 -0.041 -8.494 3.778 1.00 15.00 H new ATOM 0 HG1 THR A 196 -0.371 -9.952 5.381 1.00 15.00 H new ATOM 0 HG21 THR A 196 0.510 -7.439 5.904 1.00 15.00 H new ATOM 0 HG22 THR A 196 -0.065 -6.276 4.686 1.00 15.00 H new ATOM 0 HG23 THR A 196 -1.145 -6.793 6.003 1.00 15.00 H new ATOM 419 N THR A 197 -3.008 -5.673 3.946 1.00 15.00 N ATOM 420 CA THR A 197 -3.171 -4.252 3.683 1.00 15.00 C ATOM 421 C THR A 197 -2.401 -3.426 4.715 1.00 15.00 C ATOM 422 O THR A 197 -2.585 -3.590 5.925 1.00 15.00 O ATOM 423 CB THR A 197 -4.661 -3.854 3.684 1.00 15.00 C ATOM 424 OG1 THR A 197 -5.446 -4.908 3.103 1.00 15.00 O ATOM 425 CG2 THR A 197 -4.865 -2.583 2.878 1.00 15.00 C ATOM 0 H THR A 197 -3.621 -6.043 4.672 1.00 15.00 H new ATOM 0 HA THR A 197 -2.765 -4.045 2.693 1.00 15.00 H new ATOM 0 HB THR A 197 -4.975 -3.684 4.714 1.00 15.00 H new ATOM 0 HG1 THR A 197 -6.392 -4.652 3.107 1.00 15.00 H new ATOM 0 HG21 THR A 197 -5.921 -2.312 2.886 1.00 15.00 H new ATOM 0 HG22 THR A 197 -4.280 -1.775 3.318 1.00 15.00 H new ATOM 0 HG23 THR A 197 -4.541 -2.748 1.850 1.00 15.00 H new ATOM 433 N THR A 198 -1.540 -2.541 4.232 1.00 15.00 N ATOM 434 CA THR A 198 -0.609 -1.830 5.093 1.00 15.00 C ATOM 435 C THR A 198 -0.787 -0.300 5.014 1.00 15.00 C ATOM 436 O THR A 198 -0.619 0.293 3.949 1.00 15.00 O ATOM 437 CB THR A 198 0.832 -2.215 4.694 1.00 15.00 C ATOM 438 OG1 THR A 198 1.019 -3.624 4.879 1.00 15.00 O ATOM 439 CG2 THR A 198 1.868 -1.456 5.502 1.00 15.00 C ATOM 0 H THR A 198 -1.468 -2.298 3.244 1.00 15.00 H new ATOM 0 HA THR A 198 -0.812 -2.120 6.124 1.00 15.00 H new ATOM 0 HB THR A 198 0.969 -1.949 3.646 1.00 15.00 H new ATOM 0 HG1 THR A 198 1.303 -4.030 4.033 1.00 15.00 H new ATOM 0 HG21 THR A 198 2.867 -1.758 5.188 1.00 15.00 H new ATOM 0 HG22 THR A 198 1.744 -0.386 5.338 1.00 15.00 H new ATOM 0 HG23 THR A 198 1.738 -1.678 6.561 1.00 15.00 H new ATOM 447 N TRP A 199 -1.142 0.334 6.142 1.00 15.00 N ATOM 448 CA TRP A 199 -1.227 1.797 6.205 1.00 15.00 C ATOM 449 C TRP A 199 0.123 2.413 6.554 1.00 15.00 C ATOM 450 O TRP A 199 0.341 3.609 6.349 1.00 15.00 O ATOM 451 CB TRP A 199 -2.249 2.255 7.247 1.00 15.00 C ATOM 452 CG TRP A 199 -3.674 2.232 6.788 1.00 15.00 C ATOM 453 CD1 TRP A 199 -4.648 1.372 7.193 1.00 15.00 C ATOM 454 CD2 TRP A 199 -4.289 3.120 5.847 1.00 15.00 C ATOM 455 NE1 TRP A 199 -5.834 1.674 6.572 1.00 15.00 N ATOM 456 CE2 TRP A 199 -5.637 2.738 5.736 1.00 15.00 C ATOM 457 CE3 TRP A 199 -3.833 4.201 5.088 1.00 15.00 C ATOM 458 CZ2 TRP A 199 -6.533 3.395 4.898 1.00 15.00 C ATOM 459 CZ3 TRP A 199 -4.723 4.853 4.256 1.00 15.00 C ATOM 460 CH2 TRP A 199 -6.061 4.447 4.167 1.00 15.00 C ATOM 0 H TRP A 199 -1.373 -0.141 7.015 1.00 15.00 H new ATOM 0 HA TRP A 199 -1.541 2.132 5.216 1.00 15.00 H new ATOM 0 HB2 TRP A 199 -2.157 1.620 8.128 1.00 15.00 H new ATOM 0 HB3 TRP A 199 -1.999 3.270 7.557 1.00 15.00 H new ATOM 0 HD1 TRP A 199 -4.508 0.568 7.901 1.00 15.00 H new ATOM 0 HE1 TRP A 199 -6.718 1.185 6.711 1.00 15.00 H new ATOM 0 HE3 TRP A 199 -2.803 4.521 5.151 1.00 15.00 H new ATOM 0 HZ2 TRP A 199 -7.565 3.084 4.828 1.00 15.00 H new ATOM 0 HZ3 TRP A 199 -4.382 5.690 3.664 1.00 15.00 H new ATOM 0 HH2 TRP A 199 -6.732 4.977 3.507 1.00 15.00 H new ATOM 471 N GLN A 200 1.013 1.606 7.108 1.00 15.00 N ATOM 472 CA GLN A 200 2.316 2.090 7.534 1.00 15.00 C ATOM 473 C GLN A 200 3.312 1.969 6.395 1.00 15.00 C ATOM 474 O GLN A 200 3.587 0.870 5.924 1.00 15.00 O ATOM 475 CB GLN A 200 2.812 1.297 8.746 1.00 15.00 C ATOM 476 CG GLN A 200 4.189 1.725 9.234 1.00 15.00 C ATOM 477 CD GLN A 200 4.204 3.146 9.762 1.00 15.00 C ATOM 478 OE1 GLN A 200 4.412 4.101 9.014 1.00 15.00 O ATOM 479 NE2 GLN A 200 3.987 3.294 11.056 1.00 15.00 N ATOM 0 H GLN A 200 0.857 0.612 7.273 1.00 15.00 H new ATOM 0 HA GLN A 200 2.222 3.138 7.818 1.00 15.00 H new ATOM 0 HB2 GLN A 200 2.096 1.409 9.560 1.00 15.00 H new ATOM 0 HB3 GLN A 200 2.840 0.238 8.490 1.00 15.00 H new ATOM 0 HG2 GLN A 200 4.519 1.046 10.020 1.00 15.00 H new ATOM 0 HG3 GLN A 200 4.904 1.638 8.416 1.00 15.00 H new ATOM 0 HE21 GLN A 200 3.819 2.476 11.642 1.00 15.00 H new ATOM 0 HE22 GLN A 200 3.988 4.226 11.470 1.00 15.00 H new ATOM 488 N ASP A 201 3.838 3.099 5.955 1.00 15.00 N ATOM 489 CA ASP A 201 4.764 3.125 4.831 1.00 15.00 C ATOM 490 C ASP A 201 5.994 2.267 5.129 1.00 15.00 C ATOM 491 O ASP A 201 6.778 2.576 6.028 1.00 15.00 O ATOM 492 CB ASP A 201 5.181 4.561 4.515 1.00 15.00 C ATOM 493 CG ASP A 201 5.956 4.658 3.220 1.00 15.00 C ATOM 494 OD1 ASP A 201 7.180 4.421 3.235 1.00 15.00 O1- ATOM 495 OD2 ASP A 201 5.341 4.978 2.181 1.00 15.00 O ATOM 0 H ASP A 201 3.640 4.014 6.359 1.00 15.00 H new ATOM 0 HA ASP A 201 4.257 2.711 3.959 1.00 15.00 H new ATOM 0 HB2 ASP A 201 4.293 5.190 4.453 1.00 15.00 H new ATOM 0 HB3 ASP A 201 5.790 4.949 5.331 1.00 15.00 H new ATOM 500 N PRO A 202 6.157 1.158 4.383 1.00 15.00 N ATOM 501 CA PRO A 202 7.244 0.190 4.590 1.00 15.00 C ATOM 502 C PRO A 202 8.646 0.794 4.527 1.00 15.00 C ATOM 503 O PRO A 202 9.615 0.150 4.921 1.00 15.00 O ATOM 504 CB PRO A 202 7.063 -0.830 3.460 1.00 15.00 C ATOM 505 CG PRO A 202 6.120 -0.196 2.494 1.00 15.00 C ATOM 506 CD PRO A 202 5.263 0.737 3.299 1.00 15.00 C ATOM 0 HA PRO A 202 7.178 -0.233 5.592 1.00 15.00 H new ATOM 0 HB2 PRO A 202 8.016 -1.060 2.984 1.00 15.00 H new ATOM 0 HB3 PRO A 202 6.662 -1.769 3.840 1.00 15.00 H new ATOM 0 HG2 PRO A 202 6.662 0.345 1.718 1.00 15.00 H new ATOM 0 HG3 PRO A 202 5.512 -0.949 1.992 1.00 15.00 H new ATOM 0 HD2 PRO A 202 4.922 1.585 2.705 1.00 15.00 H new ATOM 0 HD3 PRO A 202 4.373 0.238 3.682 1.00 15.00 H new