USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 232 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 Single : A 207 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 211 ASN : amide:sc= -1.45 K(o=-1.4,f=-0.073) USER MOD Single : A 216 THR OG1 : rot 180:sc= 0 USER MOD Single : A 218 MET CE :methyl 159:sc= -0.06 (180deg=-0.641) USER MOD Single : A 219 THR OG1 : rot 69:sc= 1.13 USER MOD Single : A 228 SER OG : rot 180:sc= 0 USER MOD Single : A 231 SER OG : rot 180:sc= 0 USER MOD Single : A 233 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 206 -2.596 15.242 19.160 1.00 0.00 N ATOM 2 CA GLY A 206 -2.084 13.917 19.596 1.00 0.00 C ATOM 3 C GLY A 206 -0.840 13.590 18.839 1.00 0.00 C ATOM 4 O GLY A 206 -0.379 14.384 18.023 1.00 0.00 O ATOM 0 HA2 GLY A 206 -1.878 13.929 20.666 1.00 0.00 H new ATOM 0 HA3 GLY A 206 -2.839 13.149 19.425 1.00 0.00 H new ATOM 10 N GLN A 207 -0.268 12.396 19.098 1.00 0.00 N ATOM 11 CA GLN A 207 0.935 11.996 18.415 1.00 0.00 C ATOM 12 C GLN A 207 0.675 10.639 17.837 1.00 0.00 C ATOM 13 O GLN A 207 0.203 9.738 18.530 1.00 0.00 O ATOM 14 CB GLN A 207 2.157 11.901 19.350 1.00 0.00 C ATOM 15 CG GLN A 207 3.452 11.540 18.606 1.00 0.00 C ATOM 16 CD GLN A 207 4.604 11.546 19.603 1.00 0.00 C ATOM 17 OE1 GLN A 207 4.434 11.883 20.770 1.00 0.00 O ATOM 18 NE2 GLN A 207 5.816 11.163 19.130 1.00 0.00 N ATOM 0 H GLN A 207 -0.628 11.716 19.768 1.00 0.00 H new ATOM 0 HA GLN A 207 1.170 12.746 17.660 1.00 0.00 H new ATOM 0 HB2 GLN A 207 2.292 12.854 19.862 1.00 0.00 H new ATOM 0 HB3 GLN A 207 1.964 11.151 20.117 1.00 0.00 H new ATOM 0 HG2 GLN A 207 3.360 10.559 18.141 1.00 0.00 H new ATOM 0 HG3 GLN A 207 3.641 12.256 17.806 1.00 0.00 H new ATOM 0 HE21 GLN A 207 5.919 10.889 18.153 1.00 0.00 H new ATOM 0 HE22 GLN A 207 6.625 11.149 19.751 1.00 0.00 H new ATOM 27 N GLU A 208 0.972 10.471 16.532 1.00 0.00 N ATOM 28 CA GLU A 208 0.761 9.202 15.887 1.00 0.00 C ATOM 29 C GLU A 208 2.002 8.903 15.106 1.00 0.00 C ATOM 30 O GLU A 208 2.670 9.810 14.610 1.00 0.00 O ATOM 31 CB GLU A 208 -0.438 9.200 14.917 1.00 0.00 C ATOM 32 CG GLU A 208 -1.780 9.398 15.642 1.00 0.00 C ATOM 33 CD GLU A 208 -2.907 9.412 14.615 1.00 0.00 C ATOM 34 OE1 GLU A 208 -2.603 9.391 13.394 1.00 0.00 O ATOM 35 OE2 GLU A 208 -4.090 9.449 15.045 1.00 0.00 O ATOM 0 H GLU A 208 1.353 11.200 15.929 1.00 0.00 H new ATOM 0 HA GLU A 208 0.544 8.459 16.654 1.00 0.00 H new ATOM 0 HB2 GLU A 208 -0.306 9.992 14.180 1.00 0.00 H new ATOM 0 HB3 GLU A 208 -0.459 8.257 14.371 1.00 0.00 H new ATOM 0 HG2 GLU A 208 -1.939 8.596 16.363 1.00 0.00 H new ATOM 0 HG3 GLU A 208 -1.770 10.333 16.202 1.00 0.00 H new ATOM 42 N ARG A 209 2.340 7.605 14.979 1.00 0.00 N ATOM 43 CA ARG A 209 3.519 7.229 14.251 1.00 0.00 C ATOM 44 C ARG A 209 3.316 5.823 13.779 1.00 0.00 C ATOM 45 O ARG A 209 2.445 5.108 14.276 1.00 0.00 O ATOM 46 CB ARG A 209 4.806 7.285 15.104 1.00 0.00 C ATOM 47 CG ARG A 209 4.798 6.289 16.270 1.00 0.00 C ATOM 48 CD ARG A 209 6.053 6.398 17.141 1.00 0.00 C ATOM 49 NE ARG A 209 5.951 5.391 18.237 1.00 0.00 N ATOM 50 CZ ARG A 209 6.939 5.288 19.176 1.00 0.00 C ATOM 51 NH1 ARG A 209 8.024 6.114 19.121 1.00 0.00 N ATOM 52 NH2 ARG A 209 6.836 4.360 20.169 1.00 0.00 N ATOM 0 H ARG A 209 1.809 6.827 15.372 1.00 0.00 H new ATOM 0 HA ARG A 209 3.655 7.935 13.432 1.00 0.00 H new ATOM 0 HB2 ARG A 209 5.667 7.082 14.466 1.00 0.00 H new ATOM 0 HB3 ARG A 209 4.931 8.294 15.497 1.00 0.00 H new ATOM 0 HG2 ARG A 209 3.916 6.462 16.886 1.00 0.00 H new ATOM 0 HG3 ARG A 209 4.719 5.275 15.878 1.00 0.00 H new ATOM 0 HD2 ARG A 209 6.947 6.219 16.543 1.00 0.00 H new ATOM 0 HD3 ARG A 209 6.142 7.402 17.555 1.00 0.00 H new ATOM 0 HE ARG A 209 5.139 4.776 18.286 1.00 0.00 H new ATOM 0 HH11 ARG A 209 8.098 6.809 18.379 1.00 0.00 H new ATOM 0 HH12 ARG A 209 8.760 6.036 19.822 1.00 0.00 H new ATOM 0 HH21 ARG A 209 6.023 3.745 20.210 1.00 0.00 H new ATOM 0 HH22 ARG A 209 7.572 4.281 20.871 1.00 0.00 H new ATOM 66 N PHE A 210 4.130 5.394 12.790 1.00 0.00 N ATOM 67 CA PHE A 210 4.012 4.055 12.272 1.00 0.00 C ATOM 68 C PHE A 210 5.228 3.309 12.727 1.00 0.00 C ATOM 69 O PHE A 210 6.357 3.700 12.432 1.00 0.00 O ATOM 70 CB PHE A 210 3.967 4.000 10.732 1.00 0.00 C ATOM 71 CG PHE A 210 2.785 4.696 10.138 1.00 0.00 C ATOM 72 CD1 PHE A 210 2.882 6.004 9.711 1.00 0.00 C ATOM 73 CD2 PHE A 210 1.579 4.039 10.011 1.00 0.00 C ATOM 74 CE1 PHE A 210 1.793 6.643 9.165 1.00 0.00 C ATOM 75 CE2 PHE A 210 0.491 4.679 9.465 1.00 0.00 C ATOM 76 CZ PHE A 210 0.597 5.980 9.043 1.00 0.00 C ATOM 0 H PHE A 210 4.858 5.961 12.354 1.00 0.00 H new ATOM 0 HA PHE A 210 3.077 3.627 12.635 1.00 0.00 H new ATOM 0 HB2 PHE A 210 4.878 4.448 10.335 1.00 0.00 H new ATOM 0 HB3 PHE A 210 3.960 2.957 10.415 1.00 0.00 H new ATOM 0 HD1 PHE A 210 3.820 6.531 9.806 1.00 0.00 H new ATOM 0 HD2 PHE A 210 1.488 3.015 10.343 1.00 0.00 H new ATOM 0 HE1 PHE A 210 1.879 7.667 8.832 1.00 0.00 H new ATOM 0 HE2 PHE A 210 -0.449 4.156 9.368 1.00 0.00 H new ATOM 0 HZ PHE A 210 -0.259 6.482 8.616 1.00 0.00 H new ATOM 86 N ASN A 211 5.019 2.198 13.466 1.00 0.00 N ATOM 87 CA ASN A 211 6.135 1.421 13.950 1.00 0.00 C ATOM 88 C ASN A 211 6.272 0.203 13.084 1.00 0.00 C ATOM 89 O ASN A 211 7.097 -0.667 13.358 1.00 0.00 O ATOM 90 CB ASN A 211 5.954 0.949 15.407 1.00 0.00 C ATOM 91 CG ASN A 211 5.800 2.113 16.374 1.00 0.00 C ATOM 92 OD1 ASN A 211 4.786 2.240 17.052 1.00 0.00 O ATOM 93 ND2 ASN A 211 6.833 2.988 16.445 1.00 0.00 N ATOM 0 H ASN A 211 4.100 1.840 13.726 1.00 0.00 H new ATOM 0 HA ASN A 211 7.017 2.060 13.914 1.00 0.00 H new ATOM 0 HB2 ASN A 211 5.076 0.306 15.472 1.00 0.00 H new ATOM 0 HB3 ASN A 211 6.813 0.346 15.701 1.00 0.00 H new ATOM 0 HD21 ASN A 211 6.783 3.786 17.079 1.00 0.00 H new ATOM 0 HD22 ASN A 211 7.660 2.849 15.865 1.00 0.00 H new ATOM 100 N ARG A 212 5.468 0.117 12.003 1.00 0.00 N ATOM 101 CA ARG A 212 5.538 -1.030 11.132 1.00 0.00 C ATOM 102 C ARG A 212 5.738 -0.525 9.737 1.00 0.00 C ATOM 103 O ARG A 212 5.012 0.352 9.269 1.00 0.00 O ATOM 104 CB ARG A 212 4.256 -1.887 11.147 1.00 0.00 C ATOM 105 CG ARG A 212 3.938 -2.460 12.532 1.00 0.00 C ATOM 106 CD ARG A 212 4.972 -3.493 12.994 1.00 0.00 C ATOM 107 NE ARG A 212 4.508 -4.075 14.289 1.00 0.00 N ATOM 108 CZ ARG A 212 5.282 -4.982 14.955 1.00 0.00 C ATOM 109 NH1 ARG A 212 6.491 -5.356 14.444 1.00 0.00 N ATOM 110 NH2 ARG A 212 4.846 -5.509 16.135 1.00 0.00 N ATOM 0 H ARG A 212 4.783 0.823 11.733 1.00 0.00 H new ATOM 0 HA ARG A 212 6.355 -1.662 11.480 1.00 0.00 H new ATOM 0 HB2 ARG A 212 3.416 -1.281 10.809 1.00 0.00 H new ATOM 0 HB3 ARG A 212 4.364 -2.706 10.436 1.00 0.00 H new ATOM 0 HG2 ARG A 212 3.894 -1.647 13.256 1.00 0.00 H new ATOM 0 HG3 ARG A 212 2.951 -2.923 12.512 1.00 0.00 H new ATOM 0 HD2 ARG A 212 5.087 -4.277 12.245 1.00 0.00 H new ATOM 0 HD3 ARG A 212 5.948 -3.024 13.117 1.00 0.00 H new ATOM 0 HE ARG A 212 3.608 -3.794 14.678 1.00 0.00 H new ATOM 0 HH11 ARG A 212 6.818 -4.958 13.564 1.00 0.00 H new ATOM 0 HH12 ARG A 212 7.068 -6.033 14.943 1.00 0.00 H new ATOM 0 HH21 ARG A 212 3.944 -5.226 16.518 1.00 0.00 H new ATOM 0 HH22 ARG A 212 5.422 -6.187 16.635 1.00 0.00 H new ATOM 124 N TRP A 213 6.733 -1.100 9.028 1.00 0.00 N ATOM 125 CA TRP A 213 7.005 -0.693 7.672 1.00 0.00 C ATOM 126 C TRP A 213 6.119 -1.498 6.762 1.00 0.00 C ATOM 127 O TRP A 213 6.045 -1.244 5.561 1.00 0.00 O ATOM 128 CB TRP A 213 8.476 -0.923 7.257 1.00 0.00 C ATOM 129 CG TRP A 213 8.974 -2.327 7.539 1.00 0.00 C ATOM 130 CD1 TRP A 213 9.622 -2.784 8.652 1.00 0.00 C ATOM 131 CD2 TRP A 213 8.861 -3.463 6.651 1.00 0.00 C ATOM 132 NE1 TRP A 213 9.906 -4.115 8.522 1.00 0.00 N ATOM 133 CE2 TRP A 213 9.449 -4.547 7.302 1.00 0.00 C ATOM 134 CE3 TRP A 213 8.321 -3.620 5.404 1.00 0.00 C ATOM 135 CZ2 TRP A 213 9.503 -5.781 6.727 1.00 0.00 C ATOM 136 CZ3 TRP A 213 8.374 -4.868 4.818 1.00 0.00 C ATOM 137 CH2 TRP A 213 8.958 -5.936 5.472 1.00 0.00 C ATOM 0 H TRP A 213 7.343 -1.836 9.384 1.00 0.00 H new ATOM 0 HA TRP A 213 6.812 0.377 7.598 1.00 0.00 H new ATOM 0 HB2 TRP A 213 8.581 -0.716 6.192 1.00 0.00 H new ATOM 0 HB3 TRP A 213 9.109 -0.209 7.784 1.00 0.00 H new ATOM 0 HD1 TRP A 213 9.874 -2.180 9.511 1.00 0.00 H new ATOM 0 HE1 TRP A 213 10.380 -4.692 9.217 1.00 0.00 H new ATOM 0 HE3 TRP A 213 7.864 -2.787 4.890 1.00 0.00 H new ATOM 0 HZ2 TRP A 213 9.960 -6.614 7.241 1.00 0.00 H new ATOM 0 HZ3 TRP A 213 7.953 -5.012 3.834 1.00 0.00 H new ATOM 0 HH2 TRP A 213 8.987 -6.904 4.993 1.00 0.00 H new ATOM 148 N PHE A 214 5.405 -2.490 7.336 1.00 0.00 N ATOM 149 CA PHE A 214 4.529 -3.328 6.554 1.00 0.00 C ATOM 150 C PHE A 214 3.383 -2.490 6.064 1.00 0.00 C ATOM 151 O PHE A 214 2.872 -2.705 4.968 1.00 0.00 O ATOM 152 CB PHE A 214 3.946 -4.506 7.357 1.00 0.00 C ATOM 153 CG PHE A 214 4.955 -5.550 7.709 1.00 0.00 C ATOM 154 CD1 PHE A 214 5.610 -5.511 8.922 1.00 0.00 C ATOM 155 CD2 PHE A 214 5.247 -6.566 6.824 1.00 0.00 C ATOM 156 CE1 PHE A 214 6.540 -6.471 9.245 1.00 0.00 C ATOM 157 CE2 PHE A 214 6.176 -7.527 7.147 1.00 0.00 C ATOM 158 CZ PHE A 214 6.823 -7.479 8.357 1.00 0.00 C ATOM 0 H PHE A 214 5.431 -2.713 8.331 1.00 0.00 H new ATOM 0 HA PHE A 214 5.121 -3.742 5.738 1.00 0.00 H new ATOM 0 HB2 PHE A 214 3.498 -4.123 8.274 1.00 0.00 H new ATOM 0 HB3 PHE A 214 3.145 -4.967 6.779 1.00 0.00 H new ATOM 0 HD1 PHE A 214 5.391 -4.720 9.624 1.00 0.00 H new ATOM 0 HD2 PHE A 214 4.742 -6.607 5.870 1.00 0.00 H new ATOM 0 HE1 PHE A 214 7.048 -6.432 10.197 1.00 0.00 H new ATOM 0 HE2 PHE A 214 6.397 -8.320 6.448 1.00 0.00 H new ATOM 0 HZ PHE A 214 7.554 -8.233 8.610 1.00 0.00 H new ATOM 168 N LEU A 215 2.956 -1.498 6.876 1.00 0.00 N ATOM 169 CA LEU A 215 1.854 -0.655 6.484 1.00 0.00 C ATOM 170 C LEU A 215 2.315 0.222 5.356 1.00 0.00 C ATOM 171 O LEU A 215 1.568 0.490 4.416 1.00 0.00 O ATOM 172 CB LEU A 215 1.352 0.250 7.626 1.00 0.00 C ATOM 173 CG LEU A 215 0.655 -0.540 8.747 1.00 0.00 C ATOM 174 CD1 LEU A 215 0.376 0.352 9.966 1.00 0.00 C ATOM 175 CD2 LEU A 215 -0.635 -1.210 8.243 1.00 0.00 C ATOM 0 H LEU A 215 3.362 -1.280 7.786 1.00 0.00 H new ATOM 0 HA LEU A 215 1.028 -1.305 6.194 1.00 0.00 H new ATOM 0 HB2 LEU A 215 2.194 0.801 8.045 1.00 0.00 H new ATOM 0 HB3 LEU A 215 0.659 0.987 7.222 1.00 0.00 H new ATOM 0 HG LEU A 215 1.336 -1.331 9.062 1.00 0.00 H new ATOM 0 HD11 LEU A 215 -0.117 -0.235 10.741 1.00 0.00 H new ATOM 0 HD12 LEU A 215 1.316 0.745 10.352 1.00 0.00 H new ATOM 0 HD13 LEU A 215 -0.270 1.179 9.671 1.00 0.00 H new ATOM 0 HD21 LEU A 215 -1.102 -1.760 9.060 1.00 0.00 H new ATOM 0 HD22 LEU A 215 -1.323 -0.447 7.879 1.00 0.00 H new ATOM 0 HD23 LEU A 215 -0.395 -1.899 7.433 1.00 0.00 H new ATOM 187 N THR A 216 3.576 0.700 5.439 1.00 0.00 N ATOM 188 CA THR A 216 4.116 1.559 4.411 1.00 0.00 C ATOM 189 C THR A 216 4.218 0.778 3.131 1.00 0.00 C ATOM 190 O THR A 216 3.846 1.266 2.068 1.00 0.00 O ATOM 191 CB THR A 216 5.490 2.083 4.744 1.00 0.00 C ATOM 192 OG1 THR A 216 5.440 2.832 5.950 1.00 0.00 O ATOM 193 CG2 THR A 216 5.983 2.980 3.595 1.00 0.00 C ATOM 0 H THR A 216 4.218 0.498 6.206 1.00 0.00 H new ATOM 0 HA THR A 216 3.443 2.412 4.321 1.00 0.00 H new ATOM 0 HB THR A 216 6.177 1.247 4.874 1.00 0.00 H new ATOM 0 HG1 THR A 216 6.335 3.169 6.163 1.00 0.00 H new ATOM 0 HG21 THR A 216 6.976 3.361 3.832 1.00 0.00 H new ATOM 0 HG22 THR A 216 6.027 2.400 2.673 1.00 0.00 H new ATOM 0 HG23 THR A 216 5.295 3.816 3.465 1.00 0.00 H new ATOM 201 N GLY A 217 4.730 -0.473 3.211 1.00 0.00 N ATOM 202 CA GLY A 217 4.879 -1.292 2.026 1.00 0.00 C ATOM 203 C GLY A 217 3.528 -1.560 1.430 1.00 0.00 C ATOM 204 O GLY A 217 3.361 -1.520 0.213 1.00 0.00 O ATOM 0 H GLY A 217 5.037 -0.915 4.078 1.00 0.00 H new ATOM 0 HA2 GLY A 217 5.515 -0.787 1.299 1.00 0.00 H new ATOM 0 HA3 GLY A 217 5.369 -2.232 2.280 1.00 0.00 H new ATOM 208 N MET A 218 2.524 -1.848 2.285 1.00 0.00 N ATOM 209 CA MET A 218 1.191 -2.125 1.800 1.00 0.00 C ATOM 210 C MET A 218 0.654 -0.891 1.125 1.00 0.00 C ATOM 211 O MET A 218 0.039 -0.969 0.063 1.00 0.00 O ATOM 212 CB MET A 218 0.217 -2.518 2.928 1.00 0.00 C ATOM 213 CG MET A 218 -1.187 -2.863 2.414 1.00 0.00 C ATOM 214 SD MET A 218 -2.310 -3.415 3.734 1.00 0.00 S ATOM 215 CE MET A 218 -2.497 -1.773 4.489 1.00 0.00 C ATOM 0 H MET A 218 2.627 -1.890 3.299 1.00 0.00 H new ATOM 0 HA MET A 218 1.265 -2.967 1.111 1.00 0.00 H new ATOM 0 HB2 MET A 218 0.621 -3.375 3.468 1.00 0.00 H new ATOM 0 HB3 MET A 218 0.145 -1.697 3.641 1.00 0.00 H new ATOM 0 HG2 MET A 218 -1.614 -1.988 1.924 1.00 0.00 H new ATOM 0 HG3 MET A 218 -1.110 -3.646 1.659 1.00 0.00 H new ATOM 0 HE1 MET A 218 -3.409 -1.748 5.085 1.00 0.00 H new ATOM 0 HE2 MET A 218 -1.639 -1.567 5.130 1.00 0.00 H new ATOM 0 HE3 MET A 218 -2.555 -1.017 3.706 1.00 0.00 H new ATOM 225 N THR A 219 0.879 0.287 1.744 1.00 0.00 N ATOM 226 CA THR A 219 0.390 1.529 1.188 1.00 0.00 C ATOM 227 C THR A 219 1.048 1.773 -0.142 1.00 0.00 C ATOM 228 O THR A 219 0.386 2.147 -1.106 1.00 0.00 O ATOM 229 CB THR A 219 0.675 2.720 2.070 1.00 0.00 C ATOM 230 OG1 THR A 219 0.047 2.545 3.335 1.00 0.00 O ATOM 231 CG2 THR A 219 0.135 3.993 1.394 1.00 0.00 C ATOM 0 H THR A 219 1.393 0.386 2.620 1.00 0.00 H new ATOM 0 HA THR A 219 -0.691 1.425 1.093 1.00 0.00 H new ATOM 0 HB THR A 219 1.751 2.813 2.218 1.00 0.00 H new ATOM 0 HG1 THR A 219 0.489 1.818 3.822 1.00 0.00 H new ATOM 0 HG21 THR A 219 0.339 4.856 2.028 1.00 0.00 H new ATOM 0 HG22 THR A 219 0.624 4.128 0.429 1.00 0.00 H new ATOM 0 HG23 THR A 219 -0.941 3.898 1.246 1.00 0.00 H new ATOM 239 N VAL A 220 2.380 1.560 -0.226 1.00 0.00 N ATOM 240 CA VAL A 220 3.094 1.791 -1.466 1.00 0.00 C ATOM 241 C VAL A 220 2.561 0.863 -2.526 1.00 0.00 C ATOM 242 O VAL A 220 2.310 1.282 -3.655 1.00 0.00 O ATOM 243 CB VAL A 220 4.580 1.559 -1.338 1.00 0.00 C ATOM 244 CG1 VAL A 220 5.219 1.609 -2.740 1.00 0.00 C ATOM 245 CG2 VAL A 220 5.161 2.631 -0.396 1.00 0.00 C ATOM 0 H VAL A 220 2.960 1.233 0.547 1.00 0.00 H new ATOM 0 HA VAL A 220 2.939 2.837 -1.732 1.00 0.00 H new ATOM 0 HB VAL A 220 4.794 0.579 -0.912 1.00 0.00 H new ATOM 0 HG11 VAL A 220 6.293 1.442 -2.657 1.00 0.00 H new ATOM 0 HG12 VAL A 220 4.779 0.834 -3.368 1.00 0.00 H new ATOM 0 HG13 VAL A 220 5.037 2.586 -3.188 1.00 0.00 H new ATOM 0 HG21 VAL A 220 6.235 2.479 -0.291 1.00 0.00 H new ATOM 0 HG22 VAL A 220 4.973 3.621 -0.812 1.00 0.00 H new ATOM 0 HG23 VAL A 220 4.686 2.552 0.582 1.00 0.00 H new ATOM 255 N ALA A 221 2.373 -0.430 -2.182 1.00 0.00 N ATOM 256 CA ALA A 221 1.877 -1.385 -3.148 1.00 0.00 C ATOM 257 C ALA A 221 0.498 -0.971 -3.591 1.00 0.00 C ATOM 258 O ALA A 221 0.166 -1.051 -4.774 1.00 0.00 O ATOM 259 CB ALA A 221 1.787 -2.813 -2.583 1.00 0.00 C ATOM 0 H ALA A 221 2.559 -0.814 -1.255 1.00 0.00 H new ATOM 0 HA ALA A 221 2.584 -1.393 -3.978 1.00 0.00 H new ATOM 0 HB1 ALA A 221 1.409 -3.486 -3.353 1.00 0.00 H new ATOM 0 HB2 ALA A 221 2.777 -3.143 -2.268 1.00 0.00 H new ATOM 0 HB3 ALA A 221 1.111 -2.824 -1.728 1.00 0.00 H new ATOM 265 N GLY A 222 -0.343 -0.516 -2.635 1.00 0.00 N ATOM 266 CA GLY A 222 -1.690 -0.102 -2.963 1.00 0.00 C ATOM 267 C GLY A 222 -1.640 1.081 -3.886 1.00 0.00 C ATOM 268 O GLY A 222 -2.423 1.173 -4.826 1.00 0.00 O ATOM 0 H GLY A 222 -0.100 -0.434 -1.648 1.00 0.00 H new ATOM 0 HA2 GLY A 222 -2.229 -0.923 -3.436 1.00 0.00 H new ATOM 0 HA3 GLY A 222 -2.234 0.155 -2.054 1.00 0.00 H new ATOM 272 N VAL A 223 -0.712 2.029 -3.628 1.00 0.00 N ATOM 273 CA VAL A 223 -0.603 3.209 -4.459 1.00 0.00 C ATOM 274 C VAL A 223 -0.212 2.798 -5.854 1.00 0.00 C ATOM 275 O VAL A 223 -0.764 3.299 -6.831 1.00 0.00 O ATOM 276 CB VAL A 223 0.423 4.195 -3.950 1.00 0.00 C ATOM 277 CG1 VAL A 223 0.627 5.299 -5.008 1.00 0.00 C ATOM 278 CG2 VAL A 223 -0.071 4.762 -2.608 1.00 0.00 C ATOM 0 H VAL A 223 -0.044 1.986 -2.858 1.00 0.00 H new ATOM 0 HA VAL A 223 -1.576 3.700 -4.442 1.00 0.00 H new ATOM 0 HB VAL A 223 1.387 3.715 -3.783 1.00 0.00 H new ATOM 0 HG11 VAL A 223 1.366 6.015 -4.649 1.00 0.00 H new ATOM 0 HG12 VAL A 223 0.978 4.851 -5.938 1.00 0.00 H new ATOM 0 HG13 VAL A 223 -0.318 5.812 -5.186 1.00 0.00 H new ATOM 0 HG21 VAL A 223 0.657 5.476 -2.225 1.00 0.00 H new ATOM 0 HG22 VAL A 223 -1.028 5.263 -2.755 1.00 0.00 H new ATOM 0 HG23 VAL A 223 -0.193 3.949 -1.892 1.00 0.00 H new ATOM 288 N VAL A 224 0.758 1.867 -5.980 1.00 0.00 N ATOM 289 CA VAL A 224 1.204 1.437 -7.289 1.00 0.00 C ATOM 290 C VAL A 224 0.053 0.791 -8.019 1.00 0.00 C ATOM 291 O VAL A 224 -0.200 1.095 -9.186 1.00 0.00 O ATOM 292 CB VAL A 224 2.338 0.444 -7.223 1.00 0.00 C ATOM 293 CG1 VAL A 224 2.600 -0.115 -8.635 1.00 0.00 C ATOM 294 CG2 VAL A 224 3.570 1.155 -6.635 1.00 0.00 C ATOM 0 H VAL A 224 1.230 1.416 -5.196 1.00 0.00 H new ATOM 0 HA VAL A 224 1.563 2.324 -7.810 1.00 0.00 H new ATOM 0 HB VAL A 224 2.094 -0.401 -6.579 1.00 0.00 H new ATOM 0 HG11 VAL A 224 3.419 -0.834 -8.596 1.00 0.00 H new ATOM 0 HG12 VAL A 224 1.701 -0.609 -9.003 1.00 0.00 H new ATOM 0 HG13 VAL A 224 2.866 0.702 -9.306 1.00 0.00 H new ATOM 0 HG21 VAL A 224 4.402 0.454 -6.579 1.00 0.00 H new ATOM 0 HG22 VAL A 224 3.845 1.994 -7.274 1.00 0.00 H new ATOM 0 HG23 VAL A 224 3.336 1.521 -5.635 1.00 0.00 H new ATOM 304 N LEU A 225 -0.679 -0.122 -7.344 1.00 0.00 N ATOM 305 CA LEU A 225 -1.793 -0.796 -7.978 1.00 0.00 C ATOM 306 C LEU A 225 -2.855 0.209 -8.340 1.00 0.00 C ATOM 307 O LEU A 225 -3.473 0.111 -9.400 1.00 0.00 O ATOM 308 CB LEU A 225 -2.441 -1.865 -7.076 1.00 0.00 C ATOM 309 CG LEU A 225 -1.537 -3.090 -6.860 1.00 0.00 C ATOM 310 CD1 LEU A 225 -2.106 -4.017 -5.774 1.00 0.00 C ATOM 311 CD2 LEU A 225 -1.304 -3.855 -8.175 1.00 0.00 C ATOM 0 H LEU A 225 -0.509 -0.394 -6.376 1.00 0.00 H new ATOM 0 HA LEU A 225 -1.391 -1.292 -8.862 1.00 0.00 H new ATOM 0 HB2 LEU A 225 -2.681 -1.421 -6.110 1.00 0.00 H new ATOM 0 HB3 LEU A 225 -3.382 -2.188 -7.521 1.00 0.00 H new ATOM 0 HG LEU A 225 -0.570 -2.726 -6.514 1.00 0.00 H new ATOM 0 HD11 LEU A 225 -1.445 -4.874 -5.644 1.00 0.00 H new ATOM 0 HD12 LEU A 225 -2.182 -3.472 -4.833 1.00 0.00 H new ATOM 0 HD13 LEU A 225 -3.095 -4.364 -6.073 1.00 0.00 H new ATOM 0 HD21 LEU A 225 -0.661 -4.715 -7.987 1.00 0.00 H new ATOM 0 HD22 LEU A 225 -2.260 -4.197 -8.571 1.00 0.00 H new ATOM 0 HD23 LEU A 225 -0.826 -3.196 -8.899 1.00 0.00 H new ATOM 323 N LEU A 226 -3.090 1.208 -7.463 1.00 0.00 N ATOM 324 CA LEU A 226 -4.108 2.199 -7.725 1.00 0.00 C ATOM 325 C LEU A 226 -3.690 3.014 -8.919 1.00 0.00 C ATOM 326 O LEU A 226 -4.502 3.325 -9.788 1.00 0.00 O ATOM 327 CB LEU A 226 -4.323 3.156 -6.534 1.00 0.00 C ATOM 328 CG LEU A 226 -5.438 4.188 -6.777 1.00 0.00 C ATOM 329 CD1 LEU A 226 -6.797 3.500 -6.991 1.00 0.00 C ATOM 330 CD2 LEU A 226 -5.508 5.212 -5.632 1.00 0.00 C ATOM 0 H LEU A 226 -2.587 1.333 -6.585 1.00 0.00 H new ATOM 0 HA LEU A 226 -5.045 1.670 -7.903 1.00 0.00 H new ATOM 0 HB2 LEU A 226 -4.565 2.572 -5.646 1.00 0.00 H new ATOM 0 HB3 LEU A 226 -3.391 3.681 -6.325 1.00 0.00 H new ATOM 0 HG LEU A 226 -5.193 4.729 -7.691 1.00 0.00 H new ATOM 0 HD11 LEU A 226 -7.565 4.255 -7.160 1.00 0.00 H new ATOM 0 HD12 LEU A 226 -6.739 2.841 -7.857 1.00 0.00 H new ATOM 0 HD13 LEU A 226 -7.052 2.915 -6.107 1.00 0.00 H new ATOM 0 HD21 LEU A 226 -6.305 5.928 -5.832 1.00 0.00 H new ATOM 0 HD22 LEU A 226 -5.711 4.696 -4.694 1.00 0.00 H new ATOM 0 HD23 LEU A 226 -4.557 5.739 -5.557 1.00 0.00 H new ATOM 342 N GLY A 227 -2.390 3.379 -8.982 1.00 0.00 N ATOM 343 CA GLY A 227 -1.888 4.173 -10.080 1.00 0.00 C ATOM 344 C GLY A 227 -2.061 3.413 -11.362 1.00 0.00 C ATOM 345 O GLY A 227 -2.401 3.993 -12.390 1.00 0.00 O ATOM 0 H GLY A 227 -1.690 3.130 -8.283 1.00 0.00 H new ATOM 0 HA2 GLY A 227 -2.422 5.122 -10.132 1.00 0.00 H new ATOM 0 HA3 GLY A 227 -0.835 4.408 -9.922 1.00 0.00 H new ATOM 349 N SER A 228 -1.811 2.086 -11.335 1.00 0.00 N ATOM 350 CA SER A 228 -1.950 1.285 -12.533 1.00 0.00 C ATOM 351 C SER A 228 -3.390 1.321 -12.979 1.00 0.00 C ATOM 352 O SER A 228 -3.674 1.472 -14.166 1.00 0.00 O ATOM 353 CB SER A 228 -1.551 -0.192 -12.321 1.00 0.00 C ATOM 354 OG SER A 228 -1.687 -0.927 -13.534 1.00 0.00 O ATOM 0 H SER A 228 -1.518 1.570 -10.505 1.00 0.00 H new ATOM 0 HA SER A 228 -1.279 1.709 -13.280 1.00 0.00 H new ATOM 0 HB2 SER A 228 -0.521 -0.249 -11.968 1.00 0.00 H new ATOM 0 HB3 SER A 228 -2.178 -0.636 -11.548 1.00 0.00 H new ATOM 0 HG SER A 228 -1.429 -1.860 -13.382 1.00 0.00 H new ATOM 360 N LEU A 229 -4.334 1.162 -12.025 1.00 0.00 N ATOM 361 CA LEU A 229 -5.744 1.178 -12.363 1.00 0.00 C ATOM 362 C LEU A 229 -6.114 2.519 -12.948 1.00 0.00 C ATOM 363 O LEU A 229 -6.871 2.588 -13.915 1.00 0.00 O ATOM 364 CB LEU A 229 -6.657 0.925 -11.146 1.00 0.00 C ATOM 365 CG LEU A 229 -6.577 -0.521 -10.629 1.00 0.00 C ATOM 366 CD1 LEU A 229 -7.303 -0.671 -9.282 1.00 0.00 C ATOM 367 CD2 LEU A 229 -7.122 -1.518 -11.666 1.00 0.00 C ATOM 0 H LEU A 229 -4.133 1.024 -11.034 1.00 0.00 H new ATOM 0 HA LEU A 229 -5.897 0.372 -13.080 1.00 0.00 H new ATOM 0 HB2 LEU A 229 -6.381 1.609 -10.343 1.00 0.00 H new ATOM 0 HB3 LEU A 229 -7.688 1.152 -11.418 1.00 0.00 H new ATOM 0 HG LEU A 229 -5.524 -0.754 -10.468 1.00 0.00 H new ATOM 0 HD11 LEU A 229 -7.229 -1.704 -8.942 1.00 0.00 H new ATOM 0 HD12 LEU A 229 -6.843 -0.013 -8.545 1.00 0.00 H new ATOM 0 HD13 LEU A 229 -8.353 -0.403 -9.403 1.00 0.00 H new ATOM 0 HD21 LEU A 229 -7.051 -2.531 -11.269 1.00 0.00 H new ATOM 0 HD22 LEU A 229 -8.165 -1.285 -11.882 1.00 0.00 H new ATOM 0 HD23 LEU A 229 -6.537 -1.446 -12.583 1.00 0.00 H new ATOM 379 N PHE A 230 -5.588 3.621 -12.373 1.00 0.00 N ATOM 380 CA PHE A 230 -5.906 4.939 -12.886 1.00 0.00 C ATOM 381 C PHE A 230 -5.297 5.103 -14.253 1.00 0.00 C ATOM 382 O PHE A 230 -5.910 5.686 -15.144 1.00 0.00 O ATOM 383 CB PHE A 230 -5.394 6.085 -11.988 1.00 0.00 C ATOM 384 CG PHE A 230 -6.413 6.591 -11.017 1.00 0.00 C ATOM 385 CD1 PHE A 230 -6.828 5.810 -9.959 1.00 0.00 C ATOM 386 CD2 PHE A 230 -6.954 7.850 -11.167 1.00 0.00 C ATOM 387 CE1 PHE A 230 -7.765 6.281 -9.069 1.00 0.00 C ATOM 388 CE2 PHE A 230 -7.889 8.320 -10.278 1.00 0.00 C ATOM 389 CZ PHE A 230 -8.295 7.536 -9.229 1.00 0.00 C ATOM 0 H PHE A 230 -4.957 3.611 -11.572 1.00 0.00 H new ATOM 0 HA PHE A 230 -6.994 5.005 -12.918 1.00 0.00 H new ATOM 0 HB2 PHE A 230 -4.520 5.739 -11.436 1.00 0.00 H new ATOM 0 HB3 PHE A 230 -5.066 6.911 -12.620 1.00 0.00 H new ATOM 0 HD1 PHE A 230 -6.414 4.821 -9.828 1.00 0.00 H new ATOM 0 HD2 PHE A 230 -6.639 8.473 -11.992 1.00 0.00 H new ATOM 0 HE1 PHE A 230 -8.084 5.662 -8.243 1.00 0.00 H new ATOM 0 HE2 PHE A 230 -8.305 9.308 -10.405 1.00 0.00 H new ATOM 0 HZ PHE A 230 -9.031 7.906 -8.530 1.00 0.00 H new ATOM 399 N SER A 231 -4.056 4.600 -14.441 1.00 0.00 N ATOM 400 CA SER A 231 -3.391 4.722 -15.721 1.00 0.00 C ATOM 401 C SER A 231 -4.177 3.963 -16.757 1.00 0.00 C ATOM 402 O SER A 231 -4.374 4.449 -17.870 1.00 0.00 O ATOM 403 CB SER A 231 -1.952 4.163 -15.708 1.00 0.00 C ATOM 404 OG SER A 231 -1.339 4.326 -16.985 1.00 0.00 O ATOM 0 H SER A 231 -3.516 4.116 -13.723 1.00 0.00 H new ATOM 0 HA SER A 231 -3.336 5.786 -15.950 1.00 0.00 H new ATOM 0 HB2 SER A 231 -1.363 4.677 -14.948 1.00 0.00 H new ATOM 0 HB3 SER A 231 -1.969 3.107 -15.439 1.00 0.00 H new ATOM 0 HG SER A 231 -0.427 3.968 -16.958 1.00 0.00 H new ATOM 410 N ARG A 232 -4.622 2.730 -16.417 1.00 0.00 N ATOM 411 CA ARG A 232 -5.384 1.933 -17.353 1.00 0.00 C ATOM 412 C ARG A 232 -6.675 2.645 -17.652 1.00 0.00 C ATOM 413 O ARG A 232 -7.095 2.729 -18.804 1.00 0.00 O ATOM 414 CB ARG A 232 -5.716 0.526 -16.815 1.00 0.00 C ATOM 415 CG ARG A 232 -6.500 -0.323 -17.823 1.00 0.00 C ATOM 416 CD ARG A 232 -6.641 -1.783 -17.384 1.00 0.00 C ATOM 417 NE ARG A 232 -5.297 -2.430 -17.452 1.00 0.00 N ATOM 418 CZ ARG A 232 -5.140 -3.737 -17.084 1.00 0.00 C ATOM 419 NH1 ARG A 232 -6.214 -4.461 -16.653 1.00 0.00 N ATOM 420 NH2 ARG A 232 -3.907 -4.317 -17.148 1.00 0.00 N ATOM 0 H ARG A 232 -4.460 2.289 -15.512 1.00 0.00 H new ATOM 0 HA ARG A 232 -4.772 1.807 -18.246 1.00 0.00 H new ATOM 0 HB2 ARG A 232 -4.790 0.013 -16.556 1.00 0.00 H new ATOM 0 HB3 ARG A 232 -6.296 0.620 -15.897 1.00 0.00 H new ATOM 0 HG2 ARG A 232 -7.492 0.108 -17.961 1.00 0.00 H new ATOM 0 HG3 ARG A 232 -5.999 -0.286 -18.790 1.00 0.00 H new ATOM 0 HD2 ARG A 232 -7.037 -1.837 -16.370 1.00 0.00 H new ATOM 0 HD3 ARG A 232 -7.346 -2.306 -18.030 1.00 0.00 H new ATOM 0 HE ARG A 232 -4.492 -1.894 -17.775 1.00 0.00 H new ATOM 0 HH11 ARG A 232 -7.136 -4.027 -16.605 1.00 0.00 H new ATOM 0 HH12 ARG A 232 -6.095 -5.436 -16.379 1.00 0.00 H new ATOM 0 HH21 ARG A 232 -3.105 -3.776 -17.470 1.00 0.00 H new ATOM 0 HH22 ARG A 232 -3.787 -5.292 -16.874 1.00 0.00 H new ATOM 434 N LYS A 233 -7.342 3.165 -16.595 1.00 0.00 N ATOM 435 CA LYS A 233 -8.589 3.876 -16.774 1.00 0.00 C ATOM 436 C LYS A 233 -9.627 2.899 -17.359 1.00 0.00 C ATOM 437 O LYS A 233 -10.313 3.272 -18.352 1.00 0.00 O ATOM 438 CB LYS A 233 -8.461 5.104 -17.706 1.00 0.00 C ATOM 439 CG LYS A 233 -9.496 6.190 -17.397 1.00 0.00 C ATOM 440 CD LYS A 233 -9.482 7.320 -18.429 1.00 0.00 C ATOM 441 CE LYS A 233 -10.578 8.356 -18.178 1.00 0.00 C ATOM 442 NZ LYS A 233 -10.577 9.374 -19.252 1.00 0.00 N ATOM 443 OXT LYS A 233 -9.755 1.771 -16.807 1.00 0.00 O ATOM 0 H LYS A 233 -7.026 3.097 -15.628 1.00 0.00 H new ATOM 0 HA LYS A 233 -8.897 4.253 -15.799 1.00 0.00 H new ATOM 0 HB2 LYS A 233 -7.460 5.524 -17.611 1.00 0.00 H new ATOM 0 HB3 LYS A 233 -8.575 4.783 -18.741 1.00 0.00 H new ATOM 0 HG2 LYS A 233 -10.490 5.743 -17.365 1.00 0.00 H new ATOM 0 HG3 LYS A 233 -9.301 6.603 -16.407 1.00 0.00 H new ATOM 0 HD2 LYS A 233 -8.510 7.813 -18.410 1.00 0.00 H new ATOM 0 HD3 LYS A 233 -9.607 6.898 -19.426 1.00 0.00 H new ATOM 0 HE2 LYS A 233 -11.550 7.864 -18.134 1.00 0.00 H new ATOM 0 HE3 LYS A 233 -10.420 8.836 -17.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 233 -11.326 10.072 -19.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 233 -9.655 9.854 -19.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 233 -10.749 8.913 -20.168 1.00 0.00 H new TER 457 LYS A 233