USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 345 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 251 HIS :FLIP no HE2:sc= -2.16 F(o=-4!,f=-2.9) USER MOD Set 1.2: B 227 TYR OH : rot 180:sc= -0.692 USER MOD Set 2.1: A 250 ASN : amide:sc= -1.57 K(o=-2,f=-12!) USER MOD Set 2.2: A 253 ASN : amide:sc= -0.388 K(o=-2,f=-11!) USER MOD Single : A 238 GLN : amide:sc= -2.94! C(o=-2.9!,f=-4.4!) USER MOD Single : A 240 MET CE :methyl 157:sc= -0.293 (180deg=-0.962) USER MOD Single : A 241 THR OG1 : rot 180:sc= 0 USER MOD Single : A 242 GLN : amide:sc= -0.623 K(o=-0.62,f=-5!) USER MOD Single : A 247 TYR OH : rot 99:sc= -2.35! USER MOD Single : A 248 TYR OH : rot 1:sc= -0.0323 USER MOD Single : A 252 LYS NZ :NH3+ -170:sc= 1.23 (180deg=1.09) USER MOD Single : A 254 LYS NZ :NH3+ -164:sc= -0.0321 (180deg=-0.274) USER MOD Single : A 255 THR OG1 : rot 180:sc= -0.415 USER MOD Single : A 256 THR OG1 : rot -119:sc= 0.00644 USER MOD Single : A 257 SER OG : rot 180:sc= 0 USER MOD Single : B 222 THR OG1 : rot 31:sc= 0.297 USER MOD ----------------------------------------------------------------- ATOM 8 N PRO A 231 8.672 5.961 6.668 1.00 15.00 N ATOM 9 CA PRO A 231 8.196 7.234 6.177 1.00 15.00 C ATOM 10 C PRO A 231 7.803 7.126 4.714 1.00 15.00 C ATOM 11 O PRO A 231 8.666 6.938 3.855 1.00 15.00 O ATOM 12 CB PRO A 231 9.446 8.113 6.334 1.00 15.00 C ATOM 13 CG PRO A 231 10.613 7.151 6.387 1.00 15.00 C ATOM 14 CD PRO A 231 10.043 5.763 6.215 1.00 15.00 C ATOM 0 HA PRO A 231 7.315 7.612 6.696 1.00 15.00 H new ATOM 0 HB2 PRO A 231 9.546 8.806 5.498 1.00 15.00 H new ATOM 0 HB3 PRO A 231 9.391 8.714 7.242 1.00 15.00 H new ATOM 0 HG2 PRO A 231 11.333 7.373 5.600 1.00 15.00 H new ATOM 0 HG3 PRO A 231 11.142 7.237 7.336 1.00 15.00 H new ATOM 0 HD2 PRO A 231 10.089 5.425 5.180 1.00 15.00 H new ATOM 0 HD3 PRO A 231 10.572 5.024 6.816 1.00 15.00 H new ATOM 22 N LEU A 232 6.516 7.194 4.406 1.00 15.00 N ATOM 23 CA LEU A 232 6.119 6.903 3.041 1.00 15.00 C ATOM 24 C LEU A 232 6.526 8.040 2.138 1.00 15.00 C ATOM 25 O LEU A 232 6.720 9.163 2.599 1.00 15.00 O ATOM 26 CB LEU A 232 4.621 6.604 2.843 1.00 15.00 C ATOM 27 CG LEU A 232 4.015 5.487 3.704 1.00 15.00 C ATOM 28 CD1 LEU A 232 5.062 4.724 4.506 1.00 15.00 C ATOM 29 CD2 LEU A 232 2.954 6.031 4.627 1.00 15.00 C ATOM 0 H LEU A 232 5.762 7.436 5.049 1.00 15.00 H new ATOM 0 HA LEU A 232 6.639 5.981 2.782 1.00 15.00 H new ATOM 0 HB2 LEU A 232 4.064 7.521 3.036 1.00 15.00 H new ATOM 0 HB3 LEU A 232 4.462 6.349 1.795 1.00 15.00 H new ATOM 0 HG LEU A 232 3.560 4.780 3.010 1.00 15.00 H new ATOM 0 HD11 LEU A 232 4.574 3.947 5.095 1.00 15.00 H new ATOM 0 HD12 LEU A 232 5.780 4.266 3.825 1.00 15.00 H new ATOM 0 HD13 LEU A 232 5.582 5.412 5.173 1.00 15.00 H new ATOM 0 HD21 LEU A 232 2.541 5.219 5.225 1.00 15.00 H new ATOM 0 HD22 LEU A 232 3.394 6.780 5.286 1.00 15.00 H new ATOM 0 HD23 LEU A 232 2.159 6.488 4.038 1.00 15.00 H new ATOM 41 N PRO A 233 6.618 7.778 0.834 1.00 15.00 N ATOM 42 CA PRO A 233 7.128 8.754 -0.121 1.00 15.00 C ATOM 43 C PRO A 233 6.258 10.006 -0.167 1.00 15.00 C ATOM 44 O PRO A 233 6.748 11.132 -0.259 1.00 15.00 O ATOM 45 CB PRO A 233 7.051 8.005 -1.448 1.00 15.00 C ATOM 46 CG PRO A 233 6.992 6.550 -1.088 1.00 15.00 C ATOM 47 CD PRO A 233 6.195 6.527 0.170 1.00 15.00 C ATOM 0 HA PRO A 233 8.129 9.104 0.131 1.00 15.00 H new ATOM 0 HB2 PRO A 233 6.170 8.304 -2.016 1.00 15.00 H new ATOM 0 HB3 PRO A 233 7.920 8.220 -2.070 1.00 15.00 H new ATOM 0 HG2 PRO A 233 6.517 5.963 -1.873 1.00 15.00 H new ATOM 0 HG3 PRO A 233 7.988 6.134 -0.938 1.00 15.00 H new ATOM 0 HD2 PRO A 233 5.123 6.514 -0.028 1.00 15.00 H new ATOM 0 HD3 PRO A 233 6.418 5.649 0.777 1.00 15.00 H new ATOM 55 N ASP A 234 4.958 9.779 -0.125 1.00 15.00 N ATOM 56 CA ASP A 234 3.973 10.852 -0.124 1.00 15.00 C ATOM 57 C ASP A 234 3.179 10.867 1.178 1.00 15.00 C ATOM 58 O ASP A 234 2.402 11.787 1.431 1.00 15.00 O ATOM 59 CB ASP A 234 3.026 10.716 -1.316 1.00 15.00 C ATOM 60 CG ASP A 234 3.733 10.924 -2.637 1.00 15.00 C ATOM 61 OD1 ASP A 234 3.864 12.091 -3.066 1.00 15.00 O ATOM 62 OD2 ASP A 234 4.166 9.927 -3.247 1.00 15.00 O1- ATOM 0 H ASP A 234 4.552 8.844 -0.090 1.00 15.00 H new ATOM 0 HA ASP A 234 4.510 11.797 -0.209 1.00 15.00 H new ATOM 0 HB2 ASP A 234 2.569 9.727 -1.303 1.00 15.00 H new ATOM 0 HB3 ASP A 234 2.218 11.442 -1.220 1.00 15.00 H new ATOM 67 N GLY A 235 3.356 9.830 1.989 1.00 15.00 N ATOM 68 CA GLY A 235 2.507 9.634 3.146 1.00 15.00 C ATOM 69 C GLY A 235 1.298 8.794 2.797 1.00 15.00 C ATOM 70 O GLY A 235 0.172 9.108 3.181 1.00 15.00 O ATOM 0 H GLY A 235 4.077 9.119 1.863 1.00 15.00 H new ATOM 0 HA2 GLY A 235 3.075 9.148 3.940 1.00 15.00 H new ATOM 0 HA3 GLY A 235 2.183 10.601 3.532 1.00 15.00 H new ATOM 74 N TRP A 236 1.542 7.716 2.068 1.00 15.00 N ATOM 75 CA TRP A 236 0.480 6.851 1.593 1.00 15.00 C ATOM 76 C TRP A 236 0.551 5.475 2.218 1.00 15.00 C ATOM 77 O TRP A 236 1.628 4.941 2.408 1.00 15.00 O ATOM 78 CB TRP A 236 0.460 6.782 0.087 1.00 15.00 C ATOM 79 CG TRP A 236 1.747 6.496 -0.653 1.00 15.00 C ATOM 80 CD1 TRP A 236 2.856 7.297 -0.830 1.00 15.00 C ATOM 81 CD2 TRP A 236 2.007 5.320 -1.420 1.00 15.00 C ATOM 82 NE1 TRP A 236 3.670 6.732 -1.753 1.00 15.00 N ATOM 83 CE2 TRP A 236 3.206 5.514 -2.096 1.00 15.00 C ATOM 84 CE3 TRP A 236 1.339 4.134 -1.626 1.00 15.00 C ATOM 85 CZ2 TRP A 236 3.737 4.571 -2.966 1.00 15.00 C ATOM 86 CZ3 TRP A 236 1.897 3.211 -2.495 1.00 15.00 C ATOM 87 CH2 TRP A 236 3.066 3.429 -3.145 1.00 15.00 C ATOM 0 H TRP A 236 2.478 7.419 1.791 1.00 15.00 H new ATOM 0 HA TRP A 236 -0.464 7.293 1.911 1.00 15.00 H new ATOM 0 HB2 TRP A 236 -0.260 6.015 -0.197 1.00 15.00 H new ATOM 0 HB3 TRP A 236 0.074 7.733 -0.280 1.00 15.00 H new ATOM 0 HD1 TRP A 236 3.045 8.227 -0.314 1.00 15.00 H new ATOM 0 HE1 TRP A 236 4.512 7.165 -2.133 1.00 15.00 H new ATOM 0 HE3 TRP A 236 0.405 3.929 -1.124 1.00 15.00 H new ATOM 0 HZ2 TRP A 236 4.667 4.755 -3.484 1.00 15.00 H new ATOM 0 HZ3 TRP A 236 1.379 2.278 -2.662 1.00 15.00 H new ATOM 0 HH2 TRP A 236 3.458 2.675 -3.812 1.00 15.00 H new ATOM 98 N GLU A 237 -0.588 4.824 2.370 1.00 15.00 N ATOM 99 CA GLU A 237 -0.800 3.968 3.520 1.00 15.00 C ATOM 100 C GLU A 237 -0.335 2.559 3.296 1.00 15.00 C ATOM 101 O GLU A 237 -0.581 1.919 2.271 1.00 15.00 O ATOM 102 CB GLU A 237 -2.288 3.969 3.882 1.00 15.00 C ATOM 103 CG GLU A 237 -2.730 2.967 4.948 1.00 15.00 C ATOM 104 CD GLU A 237 -2.176 3.304 6.322 1.00 15.00 C ATOM 105 OE1 GLU A 237 -0.938 3.349 6.485 1.00 15.00 O1- ATOM 106 OE2 GLU A 237 -2.984 3.564 7.239 1.00 15.00 O ATOM 0 H GLU A 237 -1.372 4.871 1.719 1.00 15.00 H new ATOM 0 HA GLU A 237 -0.203 4.371 4.338 1.00 15.00 H new ATOM 0 HB2 GLU A 237 -2.556 4.969 4.222 1.00 15.00 H new ATOM 0 HB3 GLU A 237 -2.860 3.777 2.974 1.00 15.00 H new ATOM 0 HG2 GLU A 237 -3.819 2.945 4.993 1.00 15.00 H new ATOM 0 HG3 GLU A 237 -2.402 1.968 4.662 1.00 15.00 H new ATOM 113 N GLN A 238 0.333 2.124 4.337 1.00 15.00 N ATOM 114 CA GLN A 238 0.953 0.823 4.420 1.00 15.00 C ATOM 115 C GLN A 238 0.221 0.031 5.474 1.00 15.00 C ATOM 116 O GLN A 238 0.201 0.399 6.650 1.00 15.00 O ATOM 117 CB GLN A 238 2.449 0.947 4.754 1.00 15.00 C ATOM 118 CG GLN A 238 3.189 -0.381 4.893 1.00 15.00 C ATOM 119 CD GLN A 238 3.191 -0.925 6.313 1.00 15.00 C ATOM 120 OE1 GLN A 238 2.322 -1.706 6.698 1.00 15.00 O ATOM 121 NE2 GLN A 238 4.165 -0.507 7.104 1.00 15.00 N ATOM 0 H GLN A 238 0.465 2.685 5.179 1.00 15.00 H new ATOM 0 HA GLN A 238 0.888 0.312 3.459 1.00 15.00 H new ATOM 0 HB2 GLN A 238 2.933 1.536 3.975 1.00 15.00 H new ATOM 0 HB3 GLN A 238 2.553 1.504 5.685 1.00 15.00 H new ATOM 0 HG2 GLN A 238 2.730 -1.115 4.231 1.00 15.00 H new ATOM 0 HG3 GLN A 238 4.219 -0.251 4.560 1.00 15.00 H new ATOM 0 HE21 GLN A 238 4.868 0.141 6.749 1.00 15.00 H new ATOM 0 HE22 GLN A 238 4.213 -0.833 8.069 1.00 15.00 H new ATOM 130 N ALA A 239 -0.402 -1.033 5.047 1.00 15.00 N ATOM 131 CA ALA A 239 -1.284 -1.776 5.904 1.00 15.00 C ATOM 132 C ALA A 239 -1.103 -3.259 5.683 1.00 15.00 C ATOM 133 O ALA A 239 -0.746 -3.694 4.584 1.00 15.00 O ATOM 134 CB ALA A 239 -2.716 -1.350 5.663 1.00 15.00 C ATOM 0 H ALA A 239 -0.314 -1.407 4.102 1.00 15.00 H new ATOM 0 HA ALA A 239 -1.039 -1.564 6.945 1.00 15.00 H new ATOM 0 HB1 ALA A 239 -3.379 -1.917 6.316 1.00 15.00 H new ATOM 0 HB2 ALA A 239 -2.820 -0.286 5.876 1.00 15.00 H new ATOM 0 HB3 ALA A 239 -2.982 -1.539 4.623 1.00 15.00 H new ATOM 140 N MET A 240 -1.343 -4.031 6.723 1.00 15.00 N ATOM 141 CA MET A 240 -1.097 -5.453 6.670 1.00 15.00 C ATOM 142 C MET A 240 -2.338 -6.168 6.172 1.00 15.00 C ATOM 143 O MET A 240 -3.364 -6.218 6.847 1.00 15.00 O ATOM 144 CB MET A 240 -0.706 -5.995 8.051 1.00 15.00 C ATOM 145 CG MET A 240 0.563 -5.387 8.627 1.00 15.00 C ATOM 146 SD MET A 240 0.365 -3.673 9.167 1.00 15.00 S ATOM 147 CE MET A 240 -0.940 -3.841 10.383 1.00 15.00 C ATOM 0 H MET A 240 -1.708 -3.695 7.614 1.00 15.00 H new ATOM 0 HA MET A 240 -0.269 -5.633 5.984 1.00 15.00 H new ATOM 0 HB2 MET A 240 -1.528 -5.816 8.744 1.00 15.00 H new ATOM 0 HB3 MET A 240 -0.578 -7.075 7.981 1.00 15.00 H new ATOM 0 HG2 MET A 240 0.893 -5.990 9.473 1.00 15.00 H new ATOM 0 HG3 MET A 240 1.351 -5.434 7.876 1.00 15.00 H new ATOM 0 HE1 MET A 240 -0.900 -3.002 11.078 1.00 15.00 H new ATOM 0 HE2 MET A 240 -1.907 -3.850 9.880 1.00 15.00 H new ATOM 0 HE3 MET A 240 -0.808 -4.774 10.932 1.00 15.00 H new ATOM 157 N THR A 241 -2.225 -6.703 4.972 1.00 15.00 N ATOM 158 CA THR A 241 -3.311 -7.412 4.332 1.00 15.00 C ATOM 159 C THR A 241 -3.240 -8.884 4.701 1.00 15.00 C ATOM 160 O THR A 241 -2.157 -9.404 4.977 1.00 15.00 O ATOM 161 CB THR A 241 -3.287 -7.239 2.793 1.00 15.00 C ATOM 162 OG1 THR A 241 -4.342 -7.997 2.189 1.00 15.00 O ATOM 163 CG2 THR A 241 -1.955 -7.672 2.201 1.00 15.00 C ATOM 0 H THR A 241 -1.373 -6.657 4.413 1.00 15.00 H new ATOM 0 HA THR A 241 -4.250 -6.988 4.688 1.00 15.00 H new ATOM 0 HB THR A 241 -3.429 -6.179 2.584 1.00 15.00 H new ATOM 0 HG1 THR A 241 -4.316 -7.877 1.217 1.00 15.00 H new ATOM 0 HG21 THR A 241 -1.976 -7.536 1.120 1.00 15.00 H new ATOM 0 HG22 THR A 241 -1.154 -7.068 2.627 1.00 15.00 H new ATOM 0 HG23 THR A 241 -1.779 -8.723 2.431 1.00 15.00 H new ATOM 171 N GLN A 242 -4.401 -9.531 4.731 1.00 15.00 N ATOM 172 CA GLN A 242 -4.535 -10.916 5.185 1.00 15.00 C ATOM 173 C GLN A 242 -3.690 -11.860 4.341 1.00 15.00 C ATOM 174 O GLN A 242 -3.391 -12.984 4.745 1.00 15.00 O ATOM 175 CB GLN A 242 -5.990 -11.333 5.051 1.00 15.00 C ATOM 176 CG GLN A 242 -6.968 -10.373 5.711 1.00 15.00 C ATOM 177 CD GLN A 242 -6.895 -10.388 7.228 1.00 15.00 C ATOM 178 OE1 GLN A 242 -5.855 -10.682 7.820 1.00 15.00 O ATOM 179 NE2 GLN A 242 -8.004 -10.067 7.870 1.00 15.00 N ATOM 0 H GLN A 242 -5.282 -9.109 4.440 1.00 15.00 H new ATOM 0 HA GLN A 242 -4.197 -10.972 6.220 1.00 15.00 H new ATOM 0 HB2 GLN A 242 -6.238 -11.418 3.993 1.00 15.00 H new ATOM 0 HB3 GLN A 242 -6.116 -12.323 5.489 1.00 15.00 H new ATOM 0 HG2 GLN A 242 -6.770 -9.362 5.355 1.00 15.00 H new ATOM 0 HG3 GLN A 242 -7.981 -10.628 5.401 1.00 15.00 H new ATOM 0 HE21 GLN A 242 -8.846 -9.829 7.346 1.00 15.00 H new ATOM 0 HE22 GLN A 242 -8.018 -10.057 8.890 1.00 15.00 H new ATOM 188 N ASP A 243 -3.363 -11.397 3.149 1.00 15.00 N ATOM 189 CA ASP A 243 -2.417 -12.081 2.263 1.00 15.00 C ATOM 190 C ASP A 243 -1.040 -12.208 2.927 1.00 15.00 C ATOM 191 O ASP A 243 -0.207 -13.022 2.530 1.00 15.00 O ATOM 192 CB ASP A 243 -2.277 -11.289 0.968 1.00 15.00 C ATOM 193 CG ASP A 243 -1.512 -12.039 -0.101 1.00 15.00 C ATOM 194 OD1 ASP A 243 -2.130 -12.874 -0.793 1.00 15.00 O1- ATOM 195 OD2 ASP A 243 -0.298 -11.798 -0.257 1.00 15.00 O ATOM 0 H ASP A 243 -3.743 -10.534 2.759 1.00 15.00 H new ATOM 0 HA ASP A 243 -2.798 -13.081 2.055 1.00 15.00 H new ATOM 0 HB2 ASP A 243 -3.269 -11.040 0.591 1.00 15.00 H new ATOM 0 HB3 ASP A 243 -1.770 -10.347 1.177 1.00 15.00 H new ATOM 200 N GLY A 244 -0.828 -11.391 3.946 1.00 15.00 N ATOM 201 CA GLY A 244 0.413 -11.395 4.698 1.00 15.00 C ATOM 202 C GLY A 244 1.445 -10.440 4.133 1.00 15.00 C ATOM 203 O GLY A 244 2.639 -10.736 4.122 1.00 15.00 O ATOM 0 H GLY A 244 -1.511 -10.708 4.274 1.00 15.00 H new ATOM 0 HA2 GLY A 244 0.206 -11.127 5.734 1.00 15.00 H new ATOM 0 HA3 GLY A 244 0.824 -12.404 4.706 1.00 15.00 H new ATOM 207 N GLU A 245 0.987 -9.270 3.702 1.00 15.00 N ATOM 208 CA GLU A 245 1.875 -8.262 3.121 1.00 15.00 C ATOM 209 C GLU A 245 1.571 -6.881 3.675 1.00 15.00 C ATOM 210 O GLU A 245 0.426 -6.583 4.018 1.00 15.00 O ATOM 211 CB GLU A 245 1.728 -8.217 1.599 1.00 15.00 C ATOM 212 CG GLU A 245 2.298 -9.430 0.880 1.00 15.00 C ATOM 213 CD GLU A 245 3.723 -9.748 1.285 1.00 15.00 C ATOM 214 OE1 GLU A 245 4.566 -8.825 1.310 1.00 15.00 O ATOM 215 OE2 GLU A 245 4.010 -10.930 1.575 1.00 15.00 O1- ATOM 0 H GLU A 245 0.006 -8.993 3.743 1.00 15.00 H new ATOM 0 HA GLU A 245 2.894 -8.544 3.384 1.00 15.00 H new ATOM 0 HB2 GLU A 245 0.671 -8.125 1.350 1.00 15.00 H new ATOM 0 HB3 GLU A 245 2.223 -7.321 1.224 1.00 15.00 H new ATOM 0 HG2 GLU A 245 1.667 -10.295 1.084 1.00 15.00 H new ATOM 0 HG3 GLU A 245 2.263 -9.257 -0.196 1.00 15.00 H new ATOM 222 N ILE A 246 2.596 -6.042 3.744 1.00 15.00 N ATOM 223 CA ILE A 246 2.405 -4.641 4.071 1.00 15.00 C ATOM 224 C ILE A 246 2.358 -3.831 2.773 1.00 15.00 C ATOM 225 O ILE A 246 3.382 -3.481 2.197 1.00 15.00 O ATOM 226 CB ILE A 246 3.503 -4.107 5.034 1.00 15.00 C ATOM 227 CG1 ILE A 246 4.897 -4.110 4.379 1.00 15.00 C ATOM 228 CG2 ILE A 246 3.511 -4.933 6.314 1.00 15.00 C ATOM 229 CD1 ILE A 246 6.033 -3.809 5.338 1.00 15.00 C ATOM 0 H ILE A 246 3.566 -6.310 3.578 1.00 15.00 H new ATOM 0 HA ILE A 246 1.460 -4.532 4.603 1.00 15.00 H new ATOM 0 HB ILE A 246 3.265 -3.071 5.273 1.00 15.00 H new ATOM 0 HG12 ILE A 246 5.070 -5.085 3.922 1.00 15.00 H new ATOM 0 HG13 ILE A 246 4.910 -3.374 3.575 1.00 15.00 H new ATOM 0 HG21 ILE A 246 4.282 -4.555 6.986 1.00 15.00 H new ATOM 0 HG22 ILE A 246 2.538 -4.860 6.800 1.00 15.00 H new ATOM 0 HG23 ILE A 246 3.719 -5.976 6.073 1.00 15.00 H new ATOM 0 HD11 ILE A 246 6.980 -3.830 4.799 1.00 15.00 H new ATOM 0 HD12 ILE A 246 5.887 -2.822 5.776 1.00 15.00 H new ATOM 0 HD13 ILE A 246 6.049 -4.558 6.129 1.00 15.00 H new ATOM 241 N TYR A 247 1.156 -3.559 2.300 1.00 15.00 N ATOM 242 CA TYR A 247 0.987 -2.979 0.976 1.00 15.00 C ATOM 243 C TYR A 247 1.010 -1.453 1.052 1.00 15.00 C ATOM 244 O TYR A 247 0.632 -0.865 2.064 1.00 15.00 O ATOM 245 CB TYR A 247 -0.318 -3.482 0.308 1.00 15.00 C ATOM 246 CG TYR A 247 -1.589 -2.855 0.857 1.00 15.00 C ATOM 247 CD1 TYR A 247 -1.811 -1.492 0.742 1.00 15.00 C ATOM 248 CD2 TYR A 247 -2.550 -3.621 1.502 1.00 15.00 C ATOM 249 CE1 TYR A 247 -2.924 -0.897 1.254 1.00 15.00 C ATOM 250 CE2 TYR A 247 -3.693 -3.035 2.023 1.00 15.00 C ATOM 251 CZ TYR A 247 -3.869 -1.664 1.900 1.00 15.00 C ATOM 252 OH TYR A 247 -4.995 -1.067 2.411 1.00 15.00 O ATOM 0 H TYR A 247 0.287 -3.728 2.806 1.00 15.00 H new ATOM 0 HA TYR A 247 1.822 -3.303 0.355 1.00 15.00 H new ATOM 0 HB2 TYR A 247 -0.263 -3.284 -0.762 1.00 15.00 H new ATOM 0 HB3 TYR A 247 -0.380 -4.563 0.429 1.00 15.00 H new ATOM 0 HD1 TYR A 247 -1.080 -0.883 0.231 1.00 15.00 H new ATOM 0 HD2 TYR A 247 -2.405 -4.687 1.599 1.00 15.00 H new ATOM 0 HE1 TYR A 247 -3.065 0.169 1.154 1.00 15.00 H new ATOM 0 HE2 TYR A 247 -4.438 -3.639 2.519 1.00 15.00 H new ATOM 0 HH TYR A 247 -5.741 -1.188 1.787 1.00 15.00 H new ATOM 262 N TYR A 248 1.466 -0.838 -0.019 1.00 15.00 N ATOM 263 CA TYR A 248 1.437 0.607 -0.189 1.00 15.00 C ATOM 264 C TYR A 248 0.414 1.000 -1.256 1.00 15.00 C ATOM 265 O TYR A 248 0.527 0.592 -2.413 1.00 15.00 O ATOM 266 CB TYR A 248 2.832 1.082 -0.538 1.00 15.00 C ATOM 267 CG TYR A 248 3.728 1.208 0.673 1.00 15.00 C ATOM 268 CD1 TYR A 248 4.404 0.099 1.185 1.00 15.00 C ATOM 269 CD2 TYR A 248 3.932 2.443 1.290 1.00 15.00 C ATOM 270 CE1 TYR A 248 5.243 0.221 2.273 1.00 15.00 C ATOM 271 CE2 TYR A 248 4.778 2.563 2.362 1.00 15.00 C ATOM 272 CZ TYR A 248 5.431 1.452 2.856 1.00 15.00 C ATOM 273 OH TYR A 248 6.291 1.578 3.926 1.00 15.00 O ATOM 0 H TYR A 248 1.875 -1.333 -0.812 1.00 15.00 H new ATOM 0 HA TYR A 248 1.126 1.089 0.738 1.00 15.00 H new ATOM 0 HB2 TYR A 248 3.281 0.386 -1.246 1.00 15.00 H new ATOM 0 HB3 TYR A 248 2.767 2.048 -1.039 1.00 15.00 H new ATOM 0 HD1 TYR A 248 4.268 -0.868 0.723 1.00 15.00 H new ATOM 0 HD2 TYR A 248 3.416 3.316 0.918 1.00 15.00 H new ATOM 0 HE1 TYR A 248 5.751 -0.648 2.666 1.00 15.00 H new ATOM 0 HE2 TYR A 248 4.934 3.528 2.821 1.00 15.00 H new ATOM 0 HH TYR A 248 6.694 0.708 4.126 1.00 15.00 H new ATOM 283 N ILE A 249 -0.603 1.776 -0.860 1.00 15.00 N ATOM 284 CA ILE A 249 -1.547 2.354 -1.823 1.00 15.00 C ATOM 285 C ILE A 249 -1.741 3.846 -1.577 1.00 15.00 C ATOM 286 O ILE A 249 -1.775 4.309 -0.432 1.00 15.00 O ATOM 287 CB ILE A 249 -2.940 1.682 -1.814 1.00 15.00 C ATOM 288 CG1 ILE A 249 -3.626 1.831 -0.455 1.00 15.00 C ATOM 289 CG2 ILE A 249 -2.839 0.222 -2.211 1.00 15.00 C ATOM 290 CD1 ILE A 249 -4.929 1.068 -0.360 1.00 15.00 C ATOM 0 H ILE A 249 -0.792 2.016 0.113 1.00 15.00 H new ATOM 0 HA ILE A 249 -1.092 2.176 -2.797 1.00 15.00 H new ATOM 0 HB ILE A 249 -3.557 2.194 -2.552 1.00 15.00 H new ATOM 0 HG12 ILE A 249 -2.950 1.483 0.326 1.00 15.00 H new ATOM 0 HG13 ILE A 249 -3.816 2.887 -0.265 1.00 15.00 H new ATOM 0 HG21 ILE A 249 -3.832 -0.228 -2.197 1.00 15.00 H new ATOM 0 HG22 ILE A 249 -2.420 0.146 -3.214 1.00 15.00 H new ATOM 0 HG23 ILE A 249 -2.193 -0.303 -1.507 1.00 15.00 H new ATOM 0 HD11 ILE A 249 -5.365 1.215 0.628 1.00 15.00 H new ATOM 0 HD12 ILE A 249 -5.620 1.433 -1.120 1.00 15.00 H new ATOM 0 HD13 ILE A 249 -4.741 0.006 -0.520 1.00 15.00 H new ATOM 302 N ASN A 250 -1.853 4.596 -2.660 1.00 15.00 N ATOM 303 CA ASN A 250 -2.110 6.024 -2.573 1.00 15.00 C ATOM 304 C ASN A 250 -3.272 6.382 -3.475 1.00 15.00 C ATOM 305 O ASN A 250 -3.405 5.831 -4.568 1.00 15.00 O ATOM 306 CB ASN A 250 -0.880 6.836 -2.992 1.00 15.00 C ATOM 307 CG ASN A 250 -0.938 8.286 -2.515 1.00 15.00 C ATOM 308 OD1 ASN A 250 -2.007 8.832 -2.259 1.00 15.00 O ATOM 309 ND2 ASN A 250 0.215 8.928 -2.423 1.00 15.00 N ATOM 0 H ASN A 250 -1.770 4.239 -3.612 1.00 15.00 H new ATOM 0 HA ASN A 250 -2.346 6.265 -1.537 1.00 15.00 H new ATOM 0 HB2 ASN A 250 0.016 6.362 -2.592 1.00 15.00 H new ATOM 0 HB3 ASN A 250 -0.792 6.819 -4.078 1.00 15.00 H new ATOM 0 HD21 ASN A 250 0.233 9.906 -2.132 1.00 15.00 H new ATOM 0 HD22 ASN A 250 1.086 8.445 -2.643 1.00 15.00 H new ATOM 316 N HIS A 251 -4.091 7.314 -3.017 1.00 15.00 N ATOM 317 CA HIS A 251 -5.208 7.825 -3.799 1.00 15.00 C ATOM 318 C HIS A 251 -4.738 8.905 -4.766 1.00 15.00 C ATOM 319 O HIS A 251 -5.423 9.230 -5.737 1.00 15.00 O ATOM 320 CB HIS A 251 -6.301 8.363 -2.872 1.00 15.00 C ATOM 321 CG HIS A 251 -7.051 7.286 -2.144 1.00 15.00 C ATOM 322 ND1 HIS A 251 -8.355 6.931 -2.203 1.00 15.00 N flip ATOM 323 CD2 HIS A 251 -6.462 6.419 -1.243 1.00 15.00 C flip ATOM 324 CE1 HIS A 251 -8.531 5.870 -1.352 1.00 15.00 C flip ATOM 325 NE2 HIS A 251 -7.372 5.582 -0.786 1.00 15.00 N flip ATOM 0 H HIS A 251 -4.002 7.738 -2.094 1.00 15.00 H new ATOM 0 HA HIS A 251 -5.625 7.006 -4.385 1.00 15.00 H new ATOM 0 HB2 HIS A 251 -5.850 9.037 -2.144 1.00 15.00 H new ATOM 0 HB3 HIS A 251 -7.006 8.953 -3.458 1.00 15.00 H new ATOM 0 HD1 HIS A 251 -9.075 7.372 -2.775 1.00 15.00 H new ATOM 0 HD2 HIS A 251 -5.420 6.426 -0.958 1.00 15.00 H new ATOM 0 HE1 HIS A 251 -9.463 5.355 -1.174 1.00 15.00 H new ATOM 334 N LYS A 252 -3.569 9.465 -4.491 1.00 15.00 N ATOM 335 CA LYS A 252 -2.954 10.428 -5.395 1.00 15.00 C ATOM 336 C LYS A 252 -2.139 9.693 -6.454 1.00 15.00 C ATOM 337 O LYS A 252 -1.843 10.231 -7.520 1.00 15.00 O ATOM 338 CB LYS A 252 -2.060 11.401 -4.621 1.00 15.00 C ATOM 339 CG LYS A 252 -1.568 12.576 -5.453 1.00 15.00 C ATOM 340 CD LYS A 252 -0.559 13.419 -4.690 1.00 15.00 C ATOM 341 CE LYS A 252 0.743 12.667 -4.471 1.00 15.00 C ATOM 342 NZ LYS A 252 1.721 13.469 -3.695 1.00 15.00 N1+ ATOM 0 H LYS A 252 -3.027 9.270 -3.649 1.00 15.00 H new ATOM 0 HA LYS A 252 -3.741 11.002 -5.883 1.00 15.00 H new ATOM 0 HB2 LYS A 252 -2.612 11.782 -3.762 1.00 15.00 H new ATOM 0 HB3 LYS A 252 -1.199 10.858 -4.232 1.00 15.00 H new ATOM 0 HG2 LYS A 252 -1.113 12.207 -6.372 1.00 15.00 H new ATOM 0 HG3 LYS A 252 -2.415 13.197 -5.744 1.00 15.00 H new ATOM 0 HD2 LYS A 252 -0.361 14.338 -5.241 1.00 15.00 H new ATOM 0 HD3 LYS A 252 -0.979 13.709 -3.727 1.00 15.00 H new ATOM 0 HE2 LYS A 252 0.540 11.734 -3.945 1.00 15.00 H new ATOM 0 HE3 LYS A 252 1.175 12.401 -5.436 1.00 15.00 H new ATOM 0 HZ1 LYS A 252 2.648 12.997 -3.711 1.00 15.00 H new ATOM 0 HZ2 LYS A 252 1.807 14.415 -4.118 1.00 15.00 H new ATOM 0 HZ3 LYS A 252 1.395 13.558 -2.711 1.00 15.00 H new ATOM 356 N ASN A 253 -1.759 8.460 -6.139 1.00 15.00 N ATOM 357 CA ASN A 253 -1.024 7.625 -7.081 1.00 15.00 C ATOM 358 C ASN A 253 -1.968 6.651 -7.776 1.00 15.00 C ATOM 359 O ASN A 253 -1.660 6.135 -8.852 1.00 15.00 O ATOM 360 CB ASN A 253 0.111 6.856 -6.385 1.00 15.00 C ATOM 361 CG ASN A 253 1.256 7.756 -5.961 1.00 15.00 C ATOM 362 OD1 ASN A 253 1.283 8.253 -4.842 1.00 15.00 O ATOM 363 ND2 ASN A 253 2.205 7.978 -6.854 1.00 15.00 N ATOM 0 H ASN A 253 -1.948 8.017 -5.240 1.00 15.00 H new ATOM 0 HA ASN A 253 -0.577 8.282 -7.827 1.00 15.00 H new ATOM 0 HB2 ASN A 253 -0.287 6.344 -5.509 1.00 15.00 H new ATOM 0 HB3 ASN A 253 0.489 6.087 -7.059 1.00 15.00 H new ATOM 0 HD21 ASN A 253 2.994 8.581 -6.621 1.00 15.00 H new ATOM 0 HD22 ASN A 253 2.148 7.546 -7.776 1.00 15.00 H new ATOM 370 N LYS A 254 -3.110 6.397 -7.135 1.00 15.00 N ATOM 371 CA LYS A 254 -4.136 5.495 -7.658 1.00 15.00 C ATOM 372 C LYS A 254 -3.537 4.112 -7.942 1.00 15.00 C ATOM 373 O LYS A 254 -3.865 3.462 -8.934 1.00 15.00 O ATOM 374 CB LYS A 254 -4.769 6.102 -8.921 1.00 15.00 C ATOM 375 CG LYS A 254 -5.983 5.342 -9.435 1.00 15.00 C ATOM 376 CD LYS A 254 -6.624 6.039 -10.620 1.00 15.00 C ATOM 377 CE LYS A 254 -7.726 5.190 -11.231 1.00 15.00 C ATOM 378 NZ LYS A 254 -7.189 3.955 -11.864 1.00 15.00 N1+ ATOM 0 H LYS A 254 -3.350 6.813 -6.235 1.00 15.00 H new ATOM 0 HA LYS A 254 -4.919 5.369 -6.911 1.00 15.00 H new ATOM 0 HB2 LYS A 254 -5.061 7.131 -8.710 1.00 15.00 H new ATOM 0 HB3 LYS A 254 -4.017 6.140 -9.709 1.00 15.00 H new ATOM 0 HG2 LYS A 254 -5.685 4.334 -9.724 1.00 15.00 H new ATOM 0 HG3 LYS A 254 -6.715 5.241 -8.633 1.00 15.00 H new ATOM 0 HD2 LYS A 254 -7.034 6.997 -10.302 1.00 15.00 H new ATOM 0 HD3 LYS A 254 -5.866 6.251 -11.374 1.00 15.00 H new ATOM 0 HE2 LYS A 254 -8.446 4.919 -10.459 1.00 15.00 H new ATOM 0 HE3 LYS A 254 -8.264 5.775 -11.976 1.00 15.00 H new ATOM 0 HZ1 LYS A 254 -7.909 3.546 -12.493 1.00 15.00 H new ATOM 0 HZ2 LYS A 254 -6.340 4.189 -12.416 1.00 15.00 H new ATOM 0 HZ3 LYS A 254 -6.943 3.265 -11.126 1.00 15.00 H new ATOM 392 N THR A 255 -2.682 3.639 -7.045 1.00 15.00 N ATOM 393 CA THR A 255 -1.986 2.381 -7.293 1.00 15.00 C ATOM 394 C THR A 255 -1.648 1.609 -6.059 1.00 15.00 C ATOM 395 O THR A 255 -1.459 2.144 -4.964 1.00 15.00 O ATOM 396 CB THR A 255 -0.716 2.495 -8.151 1.00 15.00 C ATOM 397 OG1 THR A 255 0.015 1.262 -8.172 1.00 15.00 O ATOM 398 CG2 THR A 255 0.205 3.608 -7.669 1.00 15.00 C ATOM 0 H THR A 255 -2.456 4.093 -6.160 1.00 15.00 H new ATOM 0 HA THR A 255 -2.736 1.834 -7.863 1.00 15.00 H new ATOM 0 HB THR A 255 -1.054 2.734 -9.159 1.00 15.00 H new ATOM 0 HG1 THR A 255 0.816 1.366 -8.727 1.00 15.00 H new ATOM 0 HG21 THR A 255 1.089 3.650 -8.306 1.00 15.00 H new ATOM 0 HG22 THR A 255 -0.321 4.561 -7.715 1.00 15.00 H new ATOM 0 HG23 THR A 255 0.508 3.410 -6.641 1.00 15.00 H new ATOM 406 N THR A 256 -1.609 0.331 -6.299 1.00 15.00 N ATOM 407 CA THR A 256 -1.325 -0.660 -5.280 1.00 15.00 C ATOM 408 C THR A 256 0.040 -1.296 -5.523 1.00 15.00 C ATOM 409 O THR A 256 0.211 -2.082 -6.457 1.00 15.00 O ATOM 410 CB THR A 256 -2.378 -1.777 -5.263 1.00 15.00 C ATOM 411 OG1 THR A 256 -3.697 -1.209 -5.268 1.00 15.00 O ATOM 412 CG2 THR A 256 -2.190 -2.655 -4.033 1.00 15.00 C ATOM 0 H THR A 256 -1.776 -0.068 -7.223 1.00 15.00 H new ATOM 0 HA THR A 256 -1.340 -0.141 -4.322 1.00 15.00 H new ATOM 0 HB THR A 256 -2.255 -2.392 -6.155 1.00 15.00 H new ATOM 0 HG1 THR A 256 -4.174 -1.481 -4.456 1.00 15.00 H new ATOM 0 HG21 THR A 256 -2.942 -3.444 -4.031 1.00 15.00 H new ATOM 0 HG22 THR A 256 -1.196 -3.101 -4.053 1.00 15.00 H new ATOM 0 HG23 THR A 256 -2.297 -2.049 -3.133 1.00 15.00 H new ATOM 420 N SER A 257 1.004 -0.948 -4.695 1.00 15.00 N ATOM 421 CA SER A 257 2.333 -1.520 -4.782 1.00 15.00 C ATOM 422 C SER A 257 2.575 -2.388 -3.551 1.00 15.00 C ATOM 423 O SER A 257 2.160 -2.023 -2.454 1.00 15.00 O ATOM 424 CB SER A 257 3.373 -0.396 -4.879 1.00 15.00 C ATOM 425 OG SER A 257 4.630 -0.889 -5.322 1.00 15.00 O ATOM 0 H SER A 257 0.890 -0.264 -3.947 1.00 15.00 H new ATOM 0 HA SER A 257 2.422 -2.140 -5.674 1.00 15.00 H new ATOM 0 HB2 SER A 257 3.018 0.371 -5.567 1.00 15.00 H new ATOM 0 HB3 SER A 257 3.490 0.079 -3.905 1.00 15.00 H new ATOM 0 HG SER A 257 5.271 -0.150 -5.375 1.00 15.00 H new ATOM 431 N TRP A 258 3.241 -3.525 -3.728 1.00 15.00 N ATOM 432 CA TRP A 258 3.467 -4.457 -2.624 1.00 15.00 C ATOM 433 C TRP A 258 4.301 -3.832 -1.519 1.00 15.00 C ATOM 434 O TRP A 258 3.808 -3.512 -0.448 1.00 15.00 O ATOM 435 CB TRP A 258 4.208 -5.710 -3.099 1.00 15.00 C ATOM 436 CG TRP A 258 3.335 -6.809 -3.609 1.00 15.00 C ATOM 437 CD1 TRP A 258 3.496 -7.498 -4.770 1.00 15.00 C ATOM 438 CD2 TRP A 258 2.174 -7.352 -2.978 1.00 15.00 C ATOM 439 NE1 TRP A 258 2.522 -8.448 -4.897 1.00 15.00 N ATOM 440 CE2 TRP A 258 1.695 -8.375 -3.815 1.00 15.00 C ATOM 441 CE3 TRP A 258 1.490 -7.080 -1.791 1.00 15.00 C ATOM 442 CZ2 TRP A 258 0.576 -9.121 -3.507 1.00 15.00 C ATOM 443 CZ3 TRP A 258 0.363 -7.822 -1.494 1.00 15.00 C ATOM 444 CH2 TRP A 258 -0.080 -8.835 -2.355 1.00 15.00 C ATOM 0 H TRP A 258 3.633 -3.824 -4.621 1.00 15.00 H new ATOM 0 HA TRP A 258 2.479 -4.716 -2.244 1.00 15.00 H new ATOM 0 HB2 TRP A 258 4.904 -5.424 -3.888 1.00 15.00 H new ATOM 0 HB3 TRP A 258 4.805 -6.095 -2.272 1.00 15.00 H new ATOM 0 HD1 TRP A 258 4.282 -7.320 -5.489 1.00 15.00 H new ATOM 0 HE1 TRP A 258 2.429 -9.103 -5.673 1.00 15.00 H new ATOM 0 HE3 TRP A 258 1.834 -6.307 -1.120 1.00 15.00 H new ATOM 0 HZ2 TRP A 258 0.233 -9.908 -4.163 1.00 15.00 H new ATOM 0 HZ3 TRP A 258 -0.184 -7.618 -0.585 1.00 15.00 H new ATOM 0 HH2 TRP A 258 -0.963 -9.400 -2.096 1.00 15.00 H new ATOM 455 N LEU A 259 5.560 -3.627 -1.831 1.00 15.00 N ATOM 456 CA LEU A 259 6.580 -3.370 -0.834 1.00 15.00 C ATOM 457 C LEU A 259 7.076 -1.933 -0.829 1.00 15.00 C ATOM 458 O LEU A 259 6.901 -1.195 -1.801 1.00 15.00 O ATOM 459 CB LEU A 259 7.735 -4.348 -0.920 1.00 15.00 C ATOM 460 CG LEU A 259 7.673 -5.472 0.116 1.00 15.00 C ATOM 461 CD1 LEU A 259 9.032 -6.134 0.215 1.00 15.00 C ATOM 462 CD2 LEU A 259 7.241 -4.934 1.478 1.00 15.00 C ATOM 0 H LEU A 259 5.910 -3.633 -2.789 1.00 15.00 H new ATOM 0 HA LEU A 259 6.084 -3.529 0.123 1.00 15.00 H new ATOM 0 HB2 LEU A 259 7.753 -4.787 -1.918 1.00 15.00 H new ATOM 0 HB3 LEU A 259 8.670 -3.803 -0.795 1.00 15.00 H new ATOM 0 HG LEU A 259 6.933 -6.207 -0.201 1.00 15.00 H new ATOM 0 HD11 LEU A 259 8.993 -6.936 0.952 1.00 15.00 H new ATOM 0 HD12 LEU A 259 9.307 -6.546 -0.756 1.00 15.00 H new ATOM 0 HD13 LEU A 259 9.775 -5.397 0.520 1.00 15.00 H new ATOM 0 HD21 LEU A 259 7.204 -5.752 2.197 1.00 15.00 H new ATOM 0 HD22 LEU A 259 7.956 -4.185 1.817 1.00 15.00 H new ATOM 0 HD23 LEU A 259 6.253 -4.481 1.394 1.00 15.00 H new ATOM 474 N ASP A 260 7.713 -1.560 0.283 1.00 15.00 N ATOM 475 CA ASP A 260 7.917 -0.185 0.678 1.00 15.00 C ATOM 476 C ASP A 260 8.692 0.612 -0.355 1.00 15.00 C ATOM 477 O ASP A 260 9.813 0.281 -0.733 1.00 15.00 O ATOM 478 CB ASP A 260 8.681 -0.173 2.007 1.00 15.00 C ATOM 479 CG ASP A 260 9.936 -1.035 1.983 1.00 15.00 C ATOM 480 OD1 ASP A 260 9.821 -2.271 1.834 1.00 15.00 O ATOM 481 OD2 ASP A 260 11.041 -0.483 2.145 1.00 15.00 O1- ATOM 0 H ASP A 260 8.107 -2.231 0.943 1.00 15.00 H new ATOM 0 HA ASP A 260 6.939 0.286 0.776 1.00 15.00 H new ATOM 0 HB2 ASP A 260 8.957 0.853 2.251 1.00 15.00 H new ATOM 0 HB3 ASP A 260 8.022 -0.524 2.801 1.00 15.00 H new ATOM 486 N PRO A 261 8.061 1.704 -0.814 1.00 15.00 N ATOM 487 CA PRO A 261 8.567 2.576 -1.851 1.00 15.00 C ATOM 488 C PRO A 261 9.486 3.605 -1.337 1.00 15.00 C ATOM 489 O PRO A 261 10.142 4.402 -2.006 1.00 15.00 O ATOM 490 CB PRO A 261 7.305 3.103 -2.518 1.00 15.00 C ATOM 491 CG PRO A 261 6.370 3.261 -1.355 1.00 15.00 C ATOM 492 CD PRO A 261 6.739 2.171 -0.366 1.00 15.00 C ATOM 0 HA PRO A 261 9.205 2.067 -2.573 1.00 15.00 H new ATOM 0 HB2 PRO A 261 7.481 4.049 -3.030 1.00 15.00 H new ATOM 0 HB3 PRO A 261 6.916 2.406 -3.260 1.00 15.00 H new ATOM 0 HG2 PRO A 261 6.473 4.248 -0.904 1.00 15.00 H new ATOM 0 HG3 PRO A 261 5.332 3.163 -1.673 1.00 15.00 H new ATOM 0 HD2 PRO A 261 6.778 2.555 0.653 1.00 15.00 H new ATOM 0 HD3 PRO A 261 6.008 1.363 -0.374 1.00 15.00 H new ATOM 500 N ARG A 262 9.421 3.507 -0.131 1.00 15.00 N ATOM 501 CA ARG A 262 9.983 4.445 0.840 1.00 15.00 C ATOM 502 C ARG A 262 11.464 4.173 1.041 1.00 15.00 C ATOM 503 O ARG A 262 12.172 4.949 1.680 1.00 15.00 O ATOM 504 CB ARG A 262 9.231 4.369 2.181 1.00 15.00 C ATOM 505 CG ARG A 262 9.267 3.001 2.850 1.00 15.00 C ATOM 506 CD ARG A 262 10.520 2.788 3.694 1.00 15.00 C ATOM 507 NE ARG A 262 10.742 1.370 3.965 1.00 15.00 N ATOM 508 CZ ARG A 262 10.611 0.794 5.159 1.00 15.00 C ATOM 509 NH1 ARG A 262 10.356 1.529 6.231 1.00 15.00 N1+ ATOM 510 NH2 ARG A 262 10.765 -0.522 5.278 1.00 15.00 N ATOM 0 H ARG A 262 8.946 2.724 0.318 1.00 15.00 H new ATOM 0 HA ARG A 262 9.865 5.454 0.446 1.00 15.00 H new ATOM 0 HB2 ARG A 262 9.657 5.104 2.864 1.00 15.00 H new ATOM 0 HB3 ARG A 262 8.191 4.651 2.016 1.00 15.00 H new ATOM 0 HG2 ARG A 262 8.386 2.887 3.481 1.00 15.00 H new ATOM 0 HG3 ARG A 262 9.214 2.226 2.085 1.00 15.00 H new ATOM 0 HD2 ARG A 262 11.385 3.201 3.175 1.00 15.00 H new ATOM 0 HD3 ARG A 262 10.424 3.330 4.635 1.00 15.00 H new ATOM 0 HE ARG A 262 11.018 0.777 3.182 1.00 15.00 H new ATOM 0 HH11 ARG A 262 10.259 2.541 6.144 1.00 15.00 H new ATOM 0 HH12 ARG A 262 10.257 1.083 7.143 1.00 15.00 H new ATOM 0 HH21 ARG A 262 10.983 -1.086 4.457 1.00 15.00 H new ATOM 0 HH22 ARG A 262 10.665 -0.967 6.191 1.00 15.00 H new ATOM 524 N LEU A 263 11.913 3.056 0.503 1.00 15.00 N ATOM 525 CA LEU A 263 13.296 2.659 0.617 1.00 15.00 C ATOM 526 C LEU A 263 13.937 2.717 -0.763 1.00 15.00 C ATOM 527 O LEU A 263 14.526 3.764 -1.095 1.00 15.00 O ATOM 528 CB LEU A 263 13.377 1.249 1.216 1.00 15.00 C ATOM 529 CG LEU A 263 14.675 0.904 1.955 1.00 15.00 C ATOM 530 CD1 LEU A 263 15.820 0.711 0.978 1.00 15.00 C ATOM 531 CD2 LEU A 263 15.017 1.988 2.969 1.00 15.00 C ATOM 532 OXT LEU A 263 13.797 1.743 -1.528 1.00 15.00 O ATOM 0 H LEU A 263 11.330 2.404 -0.022 1.00 15.00 H new ATOM 0 HA LEU A 263 13.836 3.335 1.280 1.00 15.00 H new ATOM 0 HB2 LEU A 263 12.544 1.122 1.908 1.00 15.00 H new ATOM 0 HB3 LEU A 263 13.237 0.526 0.412 1.00 15.00 H new ATOM 0 HG LEU A 263 14.522 -0.034 2.488 1.00 15.00 H new ATOM 0 HD11 LEU A 263 16.730 0.467 1.527 1.00 15.00 H new ATOM 0 HD12 LEU A 263 15.581 -0.102 0.293 1.00 15.00 H new ATOM 0 HD13 LEU A 263 15.973 1.629 0.411 1.00 15.00 H new ATOM 0 HD21 LEU A 263 15.941 1.726 3.484 1.00 15.00 H new ATOM 0 HD22 LEU A 263 15.146 2.940 2.454 1.00 15.00 H new ATOM 0 HD23 LEU A 263 14.209 2.075 3.695 1.00 15.00 H new ATOM 545 N THR B 222 1.489 -13.676 -6.522 1.00 15.00 N ATOM 546 CA THR B 222 0.106 -13.187 -6.688 1.00 15.00 C ATOM 547 C THR B 222 0.066 -11.669 -6.500 1.00 15.00 C ATOM 548 O THR B 222 0.745 -11.143 -5.622 1.00 15.00 O ATOM 549 CB THR B 222 -0.824 -13.864 -5.659 1.00 15.00 C ATOM 550 OG1 THR B 222 -0.569 -15.275 -5.634 1.00 15.00 O ATOM 551 CG2 THR B 222 -2.294 -13.633 -5.988 1.00 15.00 C ATOM 0 HA THR B 222 -0.237 -13.434 -7.693 1.00 15.00 H new ATOM 0 HB THR B 222 -0.617 -13.421 -4.685 1.00 15.00 H new ATOM 0 HG1 THR B 222 0.373 -15.441 -5.847 1.00 15.00 H new ATOM 0 HG21 THR B 222 -2.916 -14.125 -5.240 1.00 15.00 H new ATOM 0 HG22 THR B 222 -2.503 -12.563 -5.987 1.00 15.00 H new ATOM 0 HG23 THR B 222 -2.516 -14.045 -6.973 1.00 15.00 H new ATOM 561 N PRO B 223 -0.673 -10.933 -7.354 1.00 15.00 N ATOM 562 CA PRO B 223 -0.892 -9.490 -7.167 1.00 15.00 C ATOM 563 C PRO B 223 -1.620 -9.178 -5.850 1.00 15.00 C ATOM 564 O PRO B 223 -2.209 -10.070 -5.235 1.00 15.00 O ATOM 565 CB PRO B 223 -1.769 -9.105 -8.368 1.00 15.00 C ATOM 566 CG PRO B 223 -1.520 -10.168 -9.378 1.00 15.00 C ATOM 567 CD PRO B 223 -1.304 -11.426 -8.592 1.00 15.00 C ATOM 0 HA PRO B 223 0.046 -8.938 -7.113 1.00 15.00 H new ATOM 0 HB2 PRO B 223 -2.822 -9.062 -8.091 1.00 15.00 H new ATOM 0 HB3 PRO B 223 -1.501 -8.122 -8.754 1.00 15.00 H new ATOM 0 HG2 PRO B 223 -2.367 -10.270 -10.057 1.00 15.00 H new ATOM 0 HG3 PRO B 223 -0.648 -9.932 -9.989 1.00 15.00 H new ATOM 0 HD2 PRO B 223 -2.242 -11.943 -8.390 1.00 15.00 H new ATOM 0 HD3 PRO B 223 -0.661 -12.129 -9.122 1.00 15.00 H new ATOM 575 N PRO B 224 -1.624 -7.899 -5.411 1.00 15.00 N ATOM 576 CA PRO B 224 -2.225 -7.473 -4.161 1.00 15.00 C ATOM 577 C PRO B 224 -3.666 -7.026 -4.374 1.00 15.00 C ATOM 578 O PRO B 224 -4.180 -7.090 -5.498 1.00 15.00 O ATOM 579 CB PRO B 224 -1.331 -6.277 -3.749 1.00 15.00 C ATOM 580 CG PRO B 224 -0.601 -5.863 -4.990 1.00 15.00 C ATOM 581 CD PRO B 224 -1.118 -6.724 -6.106 1.00 15.00 C ATOM 0 HA PRO B 224 -2.272 -8.261 -3.410 1.00 15.00 H new ATOM 0 HB2 PRO B 224 -1.932 -5.456 -3.358 1.00 15.00 H new ATOM 0 HB3 PRO B 224 -0.633 -6.564 -2.963 1.00 15.00 H new ATOM 0 HG2 PRO B 224 -0.772 -4.808 -5.205 1.00 15.00 H new ATOM 0 HG3 PRO B 224 0.474 -5.993 -4.868 1.00 15.00 H new ATOM 0 HD2 PRO B 224 -1.903 -6.222 -6.672 1.00 15.00 H new ATOM 0 HD3 PRO B 224 -0.330 -6.983 -6.814 1.00 15.00 H new ATOM 589 N PRO B 225 -4.348 -6.603 -3.302 1.00 15.00 N ATOM 590 CA PRO B 225 -5.649 -5.945 -3.414 1.00 15.00 C ATOM 591 C PRO B 225 -5.618 -4.828 -4.456 1.00 15.00 C ATOM 592 O PRO B 225 -4.615 -4.138 -4.601 1.00 15.00 O ATOM 593 CB PRO B 225 -5.850 -5.366 -2.010 1.00 15.00 C ATOM 594 CG PRO B 225 -5.130 -6.308 -1.115 1.00 15.00 C ATOM 595 CD PRO B 225 -3.930 -6.766 -1.893 1.00 15.00 C ATOM 0 HA PRO B 225 -6.445 -6.618 -3.732 1.00 15.00 H new ATOM 0 HB2 PRO B 225 -5.444 -4.357 -1.934 1.00 15.00 H new ATOM 0 HB3 PRO B 225 -6.908 -5.304 -1.753 1.00 15.00 H new ATOM 0 HG2 PRO B 225 -4.833 -5.818 -0.188 1.00 15.00 H new ATOM 0 HG3 PRO B 225 -5.765 -7.151 -0.841 1.00 15.00 H new ATOM 0 HD2 PRO B 225 -3.050 -6.165 -1.664 1.00 15.00 H new ATOM 0 HD3 PRO B 225 -3.677 -7.802 -1.667 1.00 15.00 H new ATOM 603 N ALA B 226 -6.710 -4.674 -5.193 1.00 15.00 N ATOM 604 CA ALA B 226 -6.843 -3.608 -6.186 1.00 15.00 C ATOM 605 C ALA B 226 -6.673 -2.232 -5.545 1.00 15.00 C ATOM 606 O ALA B 226 -6.442 -2.122 -4.342 1.00 15.00 O ATOM 607 CB ALA B 226 -8.192 -3.699 -6.875 1.00 15.00 C ATOM 0 H ALA B 226 -7.527 -5.280 -5.122 1.00 15.00 H new ATOM 0 HA ALA B 226 -6.054 -3.737 -6.927 1.00 15.00 H new ATOM 0 HB1 ALA B 226 -8.279 -2.900 -7.612 1.00 15.00 H new ATOM 0 HB2 ALA B 226 -8.281 -4.664 -7.374 1.00 15.00 H new ATOM 0 HB3 ALA B 226 -8.986 -3.598 -6.135 1.00 15.00 H new ATOM 613 N TYR B 227 -6.780 -1.177 -6.338 1.00 15.00 N ATOM 614 CA TYR B 227 -6.692 0.156 -5.776 1.00 15.00 C ATOM 615 C TYR B 227 -7.937 0.423 -4.933 1.00 15.00 C ATOM 616 O TYR B 227 -9.079 0.299 -5.384 1.00 15.00 O ATOM 617 CB TYR B 227 -6.477 1.211 -6.864 1.00 15.00 C ATOM 618 CG TYR B 227 -6.803 2.611 -6.412 1.00 15.00 C ATOM 619 CD1 TYR B 227 -6.146 3.176 -5.327 1.00 15.00 C ATOM 620 CD2 TYR B 227 -7.773 3.362 -7.059 1.00 15.00 C ATOM 621 CE1 TYR B 227 -6.444 4.449 -4.901 1.00 15.00 C ATOM 622 CE2 TYR B 227 -8.076 4.640 -6.642 1.00 15.00 C ATOM 623 CZ TYR B 227 -7.411 5.179 -5.563 1.00 15.00 C ATOM 624 OH TYR B 227 -7.714 6.451 -5.147 1.00 15.00 O ATOM 0 H TYR B 227 -6.924 -1.217 -7.347 1.00 15.00 H new ATOM 0 HA TYR B 227 -5.819 0.222 -5.127 1.00 15.00 H new ATOM 0 HB2 TYR B 227 -5.439 1.176 -7.194 1.00 15.00 H new ATOM 0 HB3 TYR B 227 -7.094 0.963 -7.728 1.00 15.00 H new ATOM 0 HD1 TYR B 227 -5.389 2.606 -4.809 1.00 15.00 H new ATOM 0 HD2 TYR B 227 -8.299 2.939 -7.902 1.00 15.00 H new ATOM 0 HE1 TYR B 227 -5.925 4.875 -4.055 1.00 15.00 H new ATOM 0 HE2 TYR B 227 -8.830 5.215 -7.158 1.00 15.00 H new ATOM 0 HH TYR B 227 -8.415 6.825 -5.721 1.00 15.00 H new ATOM 634 N LEU B 228 -7.658 0.798 -3.702 1.00 15.00 N ATOM 635 CA LEU B 228 -8.547 0.619 -2.572 1.00 15.00 C ATOM 636 C LEU B 228 -8.319 1.724 -1.552 1.00 15.00 C ATOM 637 O LEU B 228 -7.240 2.307 -1.522 1.00 15.00 O ATOM 638 CB LEU B 228 -8.335 -0.748 -1.907 1.00 15.00 C ATOM 639 CG LEU B 228 -8.909 -1.951 -2.662 1.00 15.00 C ATOM 640 CD1 LEU B 228 -8.685 -3.230 -1.870 1.00 15.00 C ATOM 641 CD2 LEU B 228 -10.389 -1.753 -2.944 1.00 15.00 C ATOM 0 H LEU B 228 -6.779 1.250 -3.452 1.00 15.00 H new ATOM 0 HA LEU B 228 -9.572 0.665 -2.940 1.00 15.00 H new ATOM 0 HB2 LEU B 228 -7.265 -0.904 -1.773 1.00 15.00 H new ATOM 0 HB3 LEU B 228 -8.780 -0.720 -0.913 1.00 15.00 H new ATOM 0 HG LEU B 228 -8.388 -2.037 -3.616 1.00 15.00 H new ATOM 0 HD11 LEU B 228 -9.098 -4.076 -2.420 1.00 15.00 H new ATOM 0 HD12 LEU B 228 -7.616 -3.382 -1.720 1.00 15.00 H new ATOM 0 HD13 LEU B 228 -9.180 -3.150 -0.902 1.00 15.00 H new ATOM 0 HD21 LEU B 228 -10.776 -2.619 -3.481 1.00 15.00 H new ATOM 0 HD22 LEU B 228 -10.927 -1.639 -2.003 1.00 15.00 H new ATOM 0 HD23 LEU B 228 -10.527 -0.858 -3.551 1.00 15.00 H new ATOM 653 N PRO B 229 -9.323 2.099 -0.752 1.00 15.00 N ATOM 654 CA PRO B 229 -9.056 2.950 0.388 1.00 15.00 C ATOM 655 C PRO B 229 -8.700 2.039 1.557 1.00 15.00 C ATOM 656 O PRO B 229 -9.221 0.927 1.669 1.00 15.00 O ATOM 657 CB PRO B 229 -10.394 3.661 0.639 1.00 15.00 C ATOM 658 CG PRO B 229 -11.417 2.983 -0.225 1.00 15.00 C ATOM 659 CD PRO B 229 -10.754 1.805 -0.895 1.00 15.00 C ATOM 0 HA PRO B 229 -8.244 3.664 0.247 1.00 15.00 H new ATOM 0 HB2 PRO B 229 -10.674 3.598 1.691 1.00 15.00 H new ATOM 0 HB3 PRO B 229 -10.321 4.720 0.392 1.00 15.00 H new ATOM 0 HG2 PRO B 229 -12.264 2.653 0.376 1.00 15.00 H new ATOM 0 HG3 PRO B 229 -11.806 3.676 -0.971 1.00 15.00 H new ATOM 0 HD2 PRO B 229 -11.022 0.865 -0.413 1.00 15.00 H new ATOM 0 HD3 PRO B 229 -11.045 1.721 -1.942 1.00 15.00 H new ATOM 667 N PRO B 230 -7.834 2.502 2.465 1.00 15.00 N ATOM 668 CA PRO B 230 -6.870 1.635 3.132 1.00 15.00 C ATOM 669 C PRO B 230 -7.382 0.990 4.404 1.00 15.00 C ATOM 670 O PRO B 230 -8.202 1.548 5.135 1.00 15.00 O ATOM 671 CB PRO B 230 -5.717 2.600 3.457 1.00 15.00 C ATOM 672 CG PRO B 230 -6.202 3.982 3.121 1.00 15.00 C ATOM 673 CD PRO B 230 -7.685 3.884 2.905 1.00 15.00 C ATOM 0 HA PRO B 230 -6.604 0.787 2.500 1.00 15.00 H new ATOM 0 HB2 PRO B 230 -5.441 2.532 4.509 1.00 15.00 H new ATOM 0 HB3 PRO B 230 -4.828 2.350 2.877 1.00 15.00 H new ATOM 0 HG2 PRO B 230 -5.975 4.678 3.929 1.00 15.00 H new ATOM 0 HG3 PRO B 230 -5.706 4.359 2.227 1.00 15.00 H new ATOM 0 HD2 PRO B 230 -8.245 4.084 3.818 1.00 15.00 H new ATOM 0 HD3 PRO B 230 -8.036 4.592 2.154 1.00 15.00 H new ATOM 681 N GLU B 231 -6.840 -0.191 4.665 1.00 15.00 N ATOM 682 CA GLU B 231 -7.415 -1.107 5.643 1.00 15.00 C ATOM 683 C GLU B 231 -6.684 -1.029 6.967 1.00 15.00 C ATOM 684 O GLU B 231 -5.489 -0.744 7.023 1.00 15.00 O ATOM 685 CB GLU B 231 -7.476 -2.554 5.124 1.00 15.00 C ATOM 686 CG GLU B 231 -6.367 -2.960 4.191 1.00 15.00 C ATOM 687 CD GLU B 231 -6.545 -4.371 3.663 1.00 15.00 C ATOM 688 OE1 GLU B 231 -7.373 -4.574 2.756 1.00 15.00 O ATOM 689 OE2 GLU B 231 -5.850 -5.283 4.156 1.00 15.00 O1- ATOM 0 H GLU B 231 -5.997 -0.540 4.210 1.00 15.00 H new ATOM 0 HA GLU B 231 -8.444 -0.787 5.807 1.00 15.00 H new ATOM 0 HB2 GLU B 231 -7.471 -3.228 5.980 1.00 15.00 H new ATOM 0 HB3 GLU B 231 -8.427 -2.697 4.612 1.00 15.00 H new ATOM 0 HG2 GLU B 231 -6.327 -2.264 3.353 1.00 15.00 H new ATOM 0 HG3 GLU B 231 -5.412 -2.887 4.712 1.00 15.00 H new ATOM 696 N ASP B 232 -7.422 -1.295 8.024 1.00 15.00 N ATOM 697 CA ASP B 232 -6.968 -1.017 9.383 1.00 15.00 C ATOM 698 C ASP B 232 -6.743 -2.294 10.210 1.00 15.00 C ATOM 699 O ASP B 232 -5.693 -2.431 10.844 1.00 15.00 O ATOM 700 CB ASP B 232 -7.978 -0.099 10.081 1.00 15.00 C ATOM 701 CG ASP B 232 -7.576 0.275 11.491 1.00 15.00 C ATOM 702 OD1 ASP B 232 -7.956 -0.450 12.436 1.00 15.00 O1- ATOM 703 OD2 ASP B 232 -6.911 1.316 11.665 1.00 15.00 O ATOM 0 H ASP B 232 -8.353 -1.709 7.973 1.00 15.00 H new ATOM 0 HA ASP B 232 -6.000 -0.521 9.310 1.00 15.00 H new ATOM 0 HB2 ASP B 232 -8.099 0.810 9.492 1.00 15.00 H new ATOM 0 HB3 ASP B 232 -8.949 -0.593 10.107 1.00 15.00 H new ATOM 708 N PRO B 233 -7.718 -3.233 10.257 1.00 15.00 N ATOM 709 CA PRO B 233 -7.602 -4.452 11.051 1.00 15.00 C ATOM 710 C PRO B 233 -6.952 -5.598 10.280 1.00 15.00 C ATOM 711 O PRO B 233 -5.719 -5.762 10.386 1.00 15.00 O ATOM 712 CB PRO B 233 -9.061 -4.796 11.393 1.00 15.00 C ATOM 713 CG PRO B 233 -9.918 -3.885 10.561 1.00 15.00 C ATOM 714 CD PRO B 233 -9.013 -3.203 9.575 1.00 15.00 C ATOM 715 OXT PRO B 233 -7.683 -6.337 9.583 1.00 15.00 O ATOM 0 HA PRO B 233 -6.966 -4.305 11.924 1.00 15.00 H new ATOM 0 HB2 PRO B 233 -9.276 -5.841 11.171 1.00 15.00 H new ATOM 0 HB3 PRO B 233 -9.256 -4.649 12.455 1.00 15.00 H new ATOM 0 HG2 PRO B 233 -10.693 -4.451 10.044 1.00 15.00 H new ATOM 0 HG3 PRO B 233 -10.424 -3.152 11.190 1.00 15.00 H new ATOM 0 HD2 PRO B 233 -8.981 -3.730 8.622 1.00 15.00 H new ATOM 0 HD3 PRO B 233 -9.337 -2.184 9.365 1.00 15.00 H new