USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 175 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 14 CYS SG : rot -164:sc= 0.154 USER MOD Set 1.2: A 17 CYS SG : rot -89:sc= -4.62 USER MOD Set 1.3: A 21 ASN : amide:sc= -0.784 K(o=-6.5,f=-7.8!) USER MOD Set 1.4: A 28 CYS SG : rot 140:sc= 1.31 USER MOD Set 1.5: A 31 CYS SG : rot -71:sc= -2.55 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -51:sc= 0.511 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0104) USER MOD Single : A 29 MET CE :methyl -127:sc= 0 (180deg=-0.024) USER MOD Single : A 30 MET CE :methyl -124:sc= -0.247 (180deg=-1.53) USER MOD ----------------------------------------------------------------- ATOM 100 N TYR A 11 -1.055 -13.232 1.434 1.00 0.00 N ATOM 101 CA TYR A 11 -1.571 -12.787 0.144 1.00 0.00 C ATOM 102 C TYR A 11 -2.623 -11.696 0.325 1.00 0.00 C ATOM 103 O TYR A 11 -3.273 -11.613 1.367 1.00 0.00 O ATOM 104 CB TYR A 11 -2.170 -13.966 -0.623 1.00 0.00 C ATOM 105 CG TYR A 11 -3.302 -14.652 0.108 1.00 0.00 C ATOM 106 CD1 TYR A 11 -4.601 -14.167 0.028 1.00 0.00 C ATOM 107 CD2 TYR A 11 -3.072 -15.786 0.877 1.00 0.00 C ATOM 108 CE1 TYR A 11 -5.639 -14.790 0.695 1.00 0.00 C ATOM 109 CE2 TYR A 11 -4.103 -16.417 1.546 1.00 0.00 C ATOM 110 CZ TYR A 11 -5.385 -15.915 1.452 1.00 0.00 C ATOM 111 OH TYR A 11 -6.415 -16.539 2.117 1.00 0.00 O ATOM 0 HA TYR A 11 -0.740 -12.374 -0.428 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.533 -13.614 -1.589 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.384 -14.694 -0.824 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -4.804 -13.288 -0.566 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -2.070 -16.181 0.953 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -6.643 -14.398 0.624 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -3.907 -17.298 2.139 1.00 0.00 H new ATOM 0 HH TYR A 11 -6.068 -17.316 2.603 1.00 0.00 H new ATOM 121 N TRP A 12 -2.783 -10.863 -0.696 1.00 0.00 N ATOM 122 CA TRP A 12 -3.756 -9.778 -0.651 1.00 0.00 C ATOM 123 C TRP A 12 -4.750 -9.890 -1.802 1.00 0.00 C ATOM 124 O TRP A 12 -4.371 -10.185 -2.936 1.00 0.00 O ATOM 125 CB TRP A 12 -3.044 -8.425 -0.706 1.00 0.00 C ATOM 126 CG TRP A 12 -2.117 -8.288 -1.876 1.00 0.00 C ATOM 127 CD1 TRP A 12 -0.876 -8.842 -2.007 1.00 0.00 C ATOM 128 CD2 TRP A 12 -2.358 -7.549 -3.078 1.00 0.00 C ATOM 129 NE1 TRP A 12 -0.330 -8.491 -3.219 1.00 0.00 N ATOM 130 CE2 TRP A 12 -1.220 -7.699 -3.895 1.00 0.00 C ATOM 131 CE3 TRP A 12 -3.424 -6.776 -3.545 1.00 0.00 C ATOM 132 CZ2 TRP A 12 -1.120 -7.104 -5.149 1.00 0.00 C ATOM 133 CZ3 TRP A 12 -3.324 -6.186 -4.791 1.00 0.00 C ATOM 134 CH2 TRP A 12 -2.179 -6.352 -5.582 1.00 0.00 C ATOM 0 H TRP A 12 -2.252 -10.918 -1.565 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.305 -9.854 0.287 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -3.790 -7.631 -0.748 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -2.479 -8.282 0.215 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -0.394 -9.464 -1.267 1.00 0.00 H new ATOM 0 HE1 TRP A 12 0.589 -8.774 -3.560 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -4.311 -6.642 -2.943 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -0.238 -7.231 -5.759 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.142 -5.587 -5.161 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -2.131 -5.878 -6.551 1.00 0.00 H new ATOM 145 N ASP A 13 -6.022 -9.653 -1.504 1.00 0.00 N ATOM 146 CA ASP A 13 -7.071 -9.726 -2.514 1.00 0.00 C ATOM 147 C ASP A 13 -7.156 -8.424 -3.305 1.00 0.00 C ATOM 148 O ASP A 13 -7.342 -7.350 -2.733 1.00 0.00 O ATOM 149 CB ASP A 13 -8.420 -10.029 -1.859 1.00 0.00 C ATOM 150 CG ASP A 13 -8.760 -9.047 -0.755 1.00 0.00 C ATOM 151 OD1 ASP A 13 -8.253 -9.224 0.372 1.00 0.00 O ATOM 152 OD2 ASP A 13 -9.535 -8.103 -1.018 1.00 0.00 O ATOM 0 H ASP A 13 -6.352 -9.408 -0.570 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.822 -10.533 -3.203 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.203 -10.004 -2.617 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.404 -11.039 -1.450 1.00 0.00 H new ATOM 157 N CYS A 14 -7.017 -8.528 -4.622 1.00 0.00 N ATOM 158 CA CYS A 14 -7.076 -7.359 -5.492 1.00 0.00 C ATOM 159 C CYS A 14 -8.500 -6.816 -5.577 1.00 0.00 C ATOM 160 O CYS A 14 -9.461 -7.510 -5.246 1.00 0.00 O ATOM 161 CB CYS A 14 -6.570 -7.713 -6.892 1.00 0.00 C ATOM 162 SG CYS A 14 -6.667 -6.342 -8.087 1.00 0.00 S ATOM 0 H CYS A 14 -6.863 -9.410 -5.111 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.436 -6.587 -5.066 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.534 -8.045 -6.819 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.148 -8.555 -7.273 1.00 0.00 H new ATOM 0 HG CYS A 14 -6.550 -6.810 -9.294 1.00 0.00 H new ATOM 167 N SER A 15 -8.626 -5.570 -6.023 1.00 0.00 N ATOM 168 CA SER A 15 -9.931 -4.932 -6.148 1.00 0.00 C ATOM 169 C SER A 15 -10.255 -4.640 -7.610 1.00 0.00 C ATOM 170 O SER A 15 -11.419 -4.640 -8.012 1.00 0.00 O ATOM 171 CB SER A 15 -9.968 -3.635 -5.337 1.00 0.00 C ATOM 172 OG SER A 15 -9.203 -2.620 -5.965 1.00 0.00 O ATOM 0 H SER A 15 -7.841 -4.983 -6.304 1.00 0.00 H new ATOM 0 HA SER A 15 -10.682 -5.618 -5.757 1.00 0.00 H new ATOM 0 HB2 SER A 15 -11.000 -3.301 -5.226 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.582 -3.818 -4.334 1.00 0.00 H new ATOM 0 HG SER A 15 -9.244 -1.801 -5.429 1.00 0.00 H new ATOM 178 N VAL A 16 -9.217 -4.392 -8.402 1.00 0.00 N ATOM 179 CA VAL A 16 -9.389 -4.100 -9.820 1.00 0.00 C ATOM 180 C VAL A 16 -9.888 -5.325 -10.577 1.00 0.00 C ATOM 181 O VAL A 16 -10.959 -5.301 -11.184 1.00 0.00 O ATOM 182 CB VAL A 16 -8.073 -3.616 -10.457 1.00 0.00 C ATOM 183 CG1 VAL A 16 -8.239 -3.441 -11.959 1.00 0.00 C ATOM 184 CG2 VAL A 16 -7.612 -2.320 -9.809 1.00 0.00 C ATOM 0 H VAL A 16 -8.247 -4.387 -8.085 1.00 0.00 H new ATOM 0 HA VAL A 16 -10.132 -3.306 -9.892 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.308 -4.373 -10.286 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.299 -3.099 -12.392 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.519 -4.394 -12.408 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -9.018 -2.705 -12.156 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -6.681 -1.993 -10.272 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -8.374 -1.553 -9.947 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -7.450 -2.483 -8.744 1.00 0.00 H new ATOM 194 N CYS A 17 -9.104 -6.398 -10.537 1.00 0.00 N ATOM 195 CA CYS A 17 -9.465 -7.635 -11.219 1.00 0.00 C ATOM 196 C CYS A 17 -9.789 -8.736 -10.213 1.00 0.00 C ATOM 197 O CYS A 17 -9.975 -9.896 -10.583 1.00 0.00 O ATOM 198 CB CYS A 17 -8.327 -8.087 -12.136 1.00 0.00 C ATOM 199 SG CYS A 17 -6.792 -8.523 -11.257 1.00 0.00 S ATOM 0 H CYS A 17 -8.214 -6.435 -10.039 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.353 -7.443 -11.820 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.660 -8.950 -12.713 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.111 -7.291 -12.849 1.00 0.00 H new ATOM 0 HG CYS A 17 -6.047 -7.465 -11.134 1.00 0.00 H new ATOM 204 N THR A 18 -9.857 -8.364 -8.938 1.00 0.00 N ATOM 205 CA THR A 18 -10.158 -9.318 -7.879 1.00 0.00 C ATOM 206 C THR A 18 -9.303 -10.573 -8.010 1.00 0.00 C ATOM 207 O THR A 18 -9.735 -11.671 -7.657 1.00 0.00 O ATOM 208 CB THR A 18 -11.645 -9.720 -7.891 1.00 0.00 C ATOM 209 OG1 THR A 18 -11.968 -10.438 -6.694 1.00 0.00 O ATOM 210 CG2 THR A 18 -11.963 -10.580 -9.105 1.00 0.00 C ATOM 0 H THR A 18 -9.707 -7.408 -8.615 1.00 0.00 H new ATOM 0 HA THR A 18 -9.930 -8.824 -6.935 1.00 0.00 H new ATOM 0 HB THR A 18 -12.244 -8.811 -7.942 1.00 0.00 H new ATOM 0 HG1 THR A 18 -11.324 -11.166 -6.565 1.00 0.00 H new ATOM 0 HG21 THR A 18 -13.019 -10.852 -9.092 1.00 0.00 H new ATOM 0 HG22 THR A 18 -11.743 -10.021 -10.015 1.00 0.00 H new ATOM 0 HG23 THR A 18 -11.355 -11.484 -9.079 1.00 0.00 H new ATOM 218 N PHE A 19 -8.086 -10.404 -8.517 1.00 0.00 N ATOM 219 CA PHE A 19 -7.170 -11.525 -8.695 1.00 0.00 C ATOM 220 C PHE A 19 -6.352 -11.764 -7.429 1.00 0.00 C ATOM 221 O PHE A 19 -6.104 -10.840 -6.654 1.00 0.00 O ATOM 222 CB PHE A 19 -6.235 -11.264 -9.878 1.00 0.00 C ATOM 223 CG PHE A 19 -5.199 -12.334 -10.071 1.00 0.00 C ATOM 224 CD1 PHE A 19 -5.574 -13.635 -10.362 1.00 0.00 C ATOM 225 CD2 PHE A 19 -3.850 -12.038 -9.961 1.00 0.00 C ATOM 226 CE1 PHE A 19 -4.622 -14.622 -10.539 1.00 0.00 C ATOM 227 CE2 PHE A 19 -2.894 -13.020 -10.137 1.00 0.00 C ATOM 228 CZ PHE A 19 -3.280 -14.314 -10.427 1.00 0.00 C ATOM 0 H PHE A 19 -7.711 -9.502 -8.812 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.762 -12.417 -8.899 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.829 -11.176 -10.788 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.734 -10.307 -9.731 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -6.622 -13.881 -10.452 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.542 -11.028 -9.735 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.927 -15.633 -10.765 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.846 -12.776 -10.048 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.535 -15.083 -10.566 1.00 0.00 H new ATOM 238 N ARG A 20 -5.936 -13.010 -7.228 1.00 0.00 N ATOM 239 CA ARG A 20 -5.147 -13.372 -6.056 1.00 0.00 C ATOM 240 C ARG A 20 -3.659 -13.158 -6.315 1.00 0.00 C ATOM 241 O ARG A 20 -3.106 -13.679 -7.283 1.00 0.00 O ATOM 242 CB ARG A 20 -5.405 -14.830 -5.672 1.00 0.00 C ATOM 243 CG ARG A 20 -4.630 -15.283 -4.445 1.00 0.00 C ATOM 244 CD ARG A 20 -5.048 -16.677 -4.006 1.00 0.00 C ATOM 245 NE ARG A 20 -4.450 -17.716 -4.841 1.00 0.00 N ATOM 246 CZ ARG A 20 -5.018 -18.896 -5.065 1.00 0.00 C ATOM 247 NH1 ARG A 20 -6.192 -19.184 -4.521 1.00 0.00 N ATOM 248 NH2 ARG A 20 -4.412 -19.789 -5.836 1.00 0.00 N ATOM 0 H ARG A 20 -6.132 -13.786 -7.861 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.451 -12.727 -5.231 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.471 -14.965 -5.488 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -5.143 -15.471 -6.514 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.562 -15.274 -4.664 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.794 -14.579 -3.629 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.755 -16.833 -2.968 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.134 -16.760 -4.047 1.00 0.00 H new ATOM 0 HE ARG A 20 -3.547 -17.525 -5.276 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -6.662 -18.499 -3.929 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.626 -20.091 -4.695 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -3.509 -19.570 -6.257 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -4.849 -20.695 -6.008 1.00 0.00 H new ATOM 262 N ASN A 21 -3.016 -12.387 -5.443 1.00 0.00 N ATOM 263 CA ASN A 21 -1.592 -12.103 -5.578 1.00 0.00 C ATOM 264 C ASN A 21 -0.831 -12.535 -4.329 1.00 0.00 C ATOM 265 O ASN A 21 -1.424 -13.013 -3.362 1.00 0.00 O ATOM 266 CB ASN A 21 -1.370 -10.611 -5.835 1.00 0.00 C ATOM 267 CG ASN A 21 -2.127 -10.115 -7.052 1.00 0.00 C ATOM 268 OD1 ASN A 21 -1.547 -9.922 -8.121 1.00 0.00 O ATOM 269 ND2 ASN A 21 -3.429 -9.906 -6.894 1.00 0.00 N ATOM 0 H ASN A 21 -3.459 -11.948 -4.636 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.212 -12.671 -6.427 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.684 -10.044 -4.959 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.305 -10.423 -5.971 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.991 -9.572 -7.677 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.867 -10.080 -5.989 1.00 0.00 H new ATOM 276 N SER A 22 0.487 -12.362 -4.356 1.00 0.00 N ATOM 277 CA SER A 22 1.331 -12.736 -3.228 1.00 0.00 C ATOM 278 C SER A 22 1.668 -11.518 -2.374 1.00 0.00 C ATOM 279 O SER A 22 1.896 -10.426 -2.894 1.00 0.00 O ATOM 280 CB SER A 22 2.618 -13.398 -3.723 1.00 0.00 C ATOM 281 OG SER A 22 3.375 -12.506 -4.523 1.00 0.00 O ATOM 0 H SER A 22 0.993 -11.965 -5.148 1.00 0.00 H new ATOM 0 HA SER A 22 0.779 -13.447 -2.614 1.00 0.00 H new ATOM 0 HB2 SER A 22 3.215 -13.723 -2.871 1.00 0.00 H new ATOM 0 HB3 SER A 22 2.373 -14.290 -4.299 1.00 0.00 H new ATOM 0 HG SER A 22 4.193 -12.952 -4.826 1.00 0.00 H new ATOM 287 N ALA A 23 1.699 -11.713 -1.060 1.00 0.00 N ATOM 288 CA ALA A 23 2.010 -10.632 -0.133 1.00 0.00 C ATOM 289 C ALA A 23 3.234 -9.849 -0.595 1.00 0.00 C ATOM 290 O ALA A 23 3.245 -8.619 -0.558 1.00 0.00 O ATOM 291 CB ALA A 23 2.232 -11.185 1.267 1.00 0.00 C ATOM 0 H ALA A 23 1.512 -12.611 -0.613 1.00 0.00 H new ATOM 0 HA ALA A 23 1.161 -9.949 -0.111 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.463 -10.367 1.949 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.329 -11.694 1.604 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.063 -11.891 1.252 1.00 0.00 H new ATOM 297 N GLU A 24 4.263 -10.570 -1.029 1.00 0.00 N ATOM 298 CA GLU A 24 5.493 -9.941 -1.496 1.00 0.00 C ATOM 299 C GLU A 24 5.203 -8.945 -2.616 1.00 0.00 C ATOM 300 O GLU A 24 5.595 -7.781 -2.542 1.00 0.00 O ATOM 301 CB GLU A 24 6.481 -11.002 -1.985 1.00 0.00 C ATOM 302 CG GLU A 24 7.753 -10.421 -2.579 1.00 0.00 C ATOM 303 CD GLU A 24 8.787 -10.080 -1.524 1.00 0.00 C ATOM 304 OE1 GLU A 24 8.507 -9.201 -0.682 1.00 0.00 O ATOM 305 OE2 GLU A 24 9.876 -10.691 -1.539 1.00 0.00 O ATOM 0 H GLU A 24 4.269 -11.589 -1.067 1.00 0.00 H new ATOM 0 HA GLU A 24 5.936 -9.401 -0.659 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.744 -11.653 -1.151 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.992 -11.625 -2.734 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.180 -11.135 -3.283 1.00 0.00 H new ATOM 0 HG3 GLU A 24 7.508 -9.523 -3.146 1.00 0.00 H new ATOM 312 N ALA A 25 4.515 -9.413 -3.652 1.00 0.00 N ATOM 313 CA ALA A 25 4.171 -8.564 -4.786 1.00 0.00 C ATOM 314 C ALA A 25 3.454 -7.299 -4.328 1.00 0.00 C ATOM 315 O ALA A 25 2.376 -7.364 -3.736 1.00 0.00 O ATOM 316 CB ALA A 25 3.310 -9.332 -5.778 1.00 0.00 C ATOM 0 H ALA A 25 4.185 -10.375 -3.730 1.00 0.00 H new ATOM 0 HA ALA A 25 5.096 -8.266 -5.279 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.061 -8.686 -6.620 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.859 -10.202 -6.139 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.393 -9.659 -5.287 1.00 0.00 H new ATOM 322 N PHE A 26 4.059 -6.149 -4.605 1.00 0.00 N ATOM 323 CA PHE A 26 3.478 -4.868 -4.219 1.00 0.00 C ATOM 324 C PHE A 26 2.350 -4.475 -5.168 1.00 0.00 C ATOM 325 O PHE A 26 1.421 -3.761 -4.786 1.00 0.00 O ATOM 326 CB PHE A 26 4.553 -3.779 -4.208 1.00 0.00 C ATOM 327 CG PHE A 26 5.334 -3.695 -5.487 1.00 0.00 C ATOM 328 CD1 PHE A 26 6.474 -4.462 -5.671 1.00 0.00 C ATOM 329 CD2 PHE A 26 4.930 -2.849 -6.508 1.00 0.00 C ATOM 330 CE1 PHE A 26 7.195 -4.386 -6.847 1.00 0.00 C ATOM 331 CE2 PHE A 26 5.647 -2.770 -7.687 1.00 0.00 C ATOM 332 CZ PHE A 26 6.781 -3.540 -7.857 1.00 0.00 C ATOM 0 H PHE A 26 4.951 -6.077 -5.095 1.00 0.00 H new ATOM 0 HA PHE A 26 3.066 -4.972 -3.215 1.00 0.00 H new ATOM 0 HB2 PHE A 26 4.081 -2.816 -4.016 1.00 0.00 H new ATOM 0 HB3 PHE A 26 5.241 -3.967 -3.383 1.00 0.00 H new ATOM 0 HD1 PHE A 26 6.802 -5.127 -4.886 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.044 -2.244 -6.381 1.00 0.00 H new ATOM 0 HE1 PHE A 26 8.082 -4.988 -6.976 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.321 -2.107 -8.475 1.00 0.00 H new ATOM 0 HZ PHE A 26 7.343 -3.481 -8.778 1.00 0.00 H new ATOM 342 N LYS A 27 2.437 -4.944 -6.408 1.00 0.00 N ATOM 343 CA LYS A 27 1.425 -4.644 -7.413 1.00 0.00 C ATOM 344 C LYS A 27 0.806 -5.925 -7.963 1.00 0.00 C ATOM 345 O LYS A 27 1.334 -7.019 -7.757 1.00 0.00 O ATOM 346 CB LYS A 27 2.037 -3.829 -8.555 1.00 0.00 C ATOM 347 CG LYS A 27 3.343 -4.402 -9.079 1.00 0.00 C ATOM 348 CD LYS A 27 3.100 -5.495 -10.106 1.00 0.00 C ATOM 349 CE LYS A 27 2.905 -4.916 -11.499 1.00 0.00 C ATOM 350 NZ LYS A 27 4.198 -4.509 -12.117 1.00 0.00 N ATOM 0 H LYS A 27 3.199 -5.534 -6.741 1.00 0.00 H new ATOM 0 HA LYS A 27 0.639 -4.058 -6.937 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.320 -3.772 -9.374 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.209 -2.809 -8.211 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.937 -3.606 -9.528 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.924 -4.804 -8.249 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.944 -6.184 -10.112 1.00 0.00 H new ATOM 0 HD3 LYS A 27 2.219 -6.072 -9.824 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.416 -5.655 -12.134 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.241 -4.053 -11.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.035 -4.215 -13.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.604 -3.716 -11.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.859 -5.312 -12.101 1.00 0.00 H new ATOM 364 N CYS A 28 -0.313 -5.783 -8.664 1.00 0.00 N ATOM 365 CA CYS A 28 -1.003 -6.929 -9.245 1.00 0.00 C ATOM 366 C CYS A 28 -0.250 -7.457 -10.463 1.00 0.00 C ATOM 367 O CYS A 28 0.541 -6.740 -11.075 1.00 0.00 O ATOM 368 CB CYS A 28 -2.430 -6.544 -9.641 1.00 0.00 C ATOM 369 SG CYS A 28 -3.623 -7.918 -9.549 1.00 0.00 S ATOM 0 H CYS A 28 -0.762 -4.885 -8.844 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.042 -7.718 -8.494 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.771 -5.737 -8.992 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.420 -6.153 -10.658 1.00 0.00 H new ATOM 0 HG CYS A 28 -4.749 -7.484 -9.065 1.00 0.00 H new ATOM 374 N MET A 29 -0.504 -8.715 -10.808 1.00 0.00 N ATOM 375 CA MET A 29 0.148 -9.339 -11.954 1.00 0.00 C ATOM 376 C MET A 29 -0.814 -9.453 -13.132 1.00 0.00 C ATOM 377 O MET A 29 -0.394 -9.476 -14.288 1.00 0.00 O ATOM 378 CB MET A 29 0.677 -10.724 -11.575 1.00 0.00 C ATOM 379 CG MET A 29 1.976 -10.684 -10.787 1.00 0.00 C ATOM 380 SD MET A 29 3.344 -9.995 -11.738 1.00 0.00 S ATOM 381 CE MET A 29 3.762 -11.386 -12.787 1.00 0.00 C ATOM 0 H MET A 29 -1.156 -9.322 -10.311 1.00 0.00 H new ATOM 0 HA MET A 29 0.985 -8.708 -12.252 1.00 0.00 H new ATOM 0 HB2 MET A 29 -0.079 -11.244 -10.987 1.00 0.00 H new ATOM 0 HB3 MET A 29 0.831 -11.306 -12.484 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.831 -10.090 -9.884 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.233 -11.694 -10.467 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.826 -11.604 -12.696 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.185 -12.259 -12.481 1.00 0.00 H new ATOM 0 HE3 MET A 29 3.529 -11.143 -13.824 1.00 0.00 H new ATOM 391 N MET A 30 -2.106 -9.524 -12.829 1.00 0.00 N ATOM 392 CA MET A 30 -3.128 -9.636 -13.864 1.00 0.00 C ATOM 393 C MET A 30 -3.507 -8.260 -14.403 1.00 0.00 C ATOM 394 O MET A 30 -3.311 -7.969 -15.584 1.00 0.00 O ATOM 395 CB MET A 30 -4.368 -10.340 -13.313 1.00 0.00 C ATOM 396 CG MET A 30 -5.667 -9.872 -13.949 1.00 0.00 C ATOM 397 SD MET A 30 -5.722 -10.185 -15.724 1.00 0.00 S ATOM 398 CE MET A 30 -6.247 -8.585 -16.334 1.00 0.00 C ATOM 0 H MET A 30 -2.470 -9.506 -11.876 1.00 0.00 H new ATOM 0 HA MET A 30 -2.718 -10.228 -14.682 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.264 -11.414 -13.467 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.420 -10.176 -12.237 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.505 -10.377 -13.469 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.792 -8.804 -13.768 1.00 0.00 H new ATOM 0 HE1 MET A 30 -7.153 -8.702 -16.928 1.00 0.00 H new ATOM 0 HE2 MET A 30 -6.448 -7.923 -15.492 1.00 0.00 H new ATOM 0 HE3 MET A 30 -5.460 -8.156 -16.953 1.00 0.00 H new ATOM 408 N CYS A 31 -4.052 -7.418 -13.532 1.00 0.00 N ATOM 409 CA CYS A 31 -4.460 -6.073 -13.920 1.00 0.00 C ATOM 410 C CYS A 31 -3.282 -5.105 -13.848 1.00 0.00 C ATOM 411 O CYS A 31 -3.303 -4.039 -14.464 1.00 0.00 O ATOM 412 CB CYS A 31 -5.594 -5.582 -13.018 1.00 0.00 C ATOM 413 SG CYS A 31 -5.056 -5.086 -11.350 1.00 0.00 S ATOM 0 H CYS A 31 -4.222 -7.643 -12.552 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.814 -6.110 -14.950 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.084 -4.734 -13.497 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.340 -6.372 -12.928 1.00 0.00 H new ATOM 0 HG CYS A 31 -4.730 -6.143 -10.667 1.00 0.00 H new ATOM 418 N ASP A 32 -2.258 -5.484 -13.092 1.00 0.00 N ATOM 419 CA ASP A 32 -1.070 -4.651 -12.940 1.00 0.00 C ATOM 420 C ASP A 32 -1.439 -3.274 -12.396 1.00 0.00 C ATOM 421 O ASP A 32 -0.941 -2.254 -12.872 1.00 0.00 O ATOM 422 CB ASP A 32 -0.348 -4.507 -14.280 1.00 0.00 C ATOM 423 CG ASP A 32 1.095 -4.071 -14.116 1.00 0.00 C ATOM 424 OD1 ASP A 32 1.324 -2.961 -13.591 1.00 0.00 O ATOM 425 OD2 ASP A 32 1.996 -4.840 -14.511 1.00 0.00 O ATOM 0 H ASP A 32 -2.226 -6.362 -12.575 1.00 0.00 H new ATOM 0 HA ASP A 32 -0.403 -5.137 -12.228 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.379 -5.459 -14.810 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -0.876 -3.781 -14.898 1.00 0.00 H new ATOM 430 N VAL A 33 -2.315 -3.253 -11.396 1.00 0.00 N ATOM 431 CA VAL A 33 -2.750 -2.002 -10.787 1.00 0.00 C ATOM 432 C VAL A 33 -2.263 -1.894 -9.347 1.00 0.00 C ATOM 433 O VAL A 33 -2.346 -2.853 -8.579 1.00 0.00 O ATOM 434 CB VAL A 33 -4.284 -1.870 -10.811 1.00 0.00 C ATOM 435 CG1 VAL A 33 -4.725 -0.630 -10.049 1.00 0.00 C ATOM 436 CG2 VAL A 33 -4.794 -1.836 -12.244 1.00 0.00 C ATOM 0 H VAL A 33 -2.737 -4.088 -10.991 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.315 -1.195 -11.376 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.714 -2.742 -10.318 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.812 -0.553 -10.077 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.393 -0.702 -9.013 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -4.287 0.255 -10.510 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -5.880 -1.742 -12.242 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.358 -0.984 -12.765 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.510 -2.757 -12.753 1.00 0.00 H new ATOM 446 N ARG A 34 -1.756 -0.720 -8.986 1.00 0.00 N ATOM 447 CA ARG A 34 -1.255 -0.486 -7.637 1.00 0.00 C ATOM 448 C ARG A 34 -2.297 -0.880 -6.594 1.00 0.00 C ATOM 449 O ARG A 34 -3.500 -0.767 -6.830 1.00 0.00 O ATOM 450 CB ARG A 34 -0.871 0.984 -7.460 1.00 0.00 C ATOM 451 CG ARG A 34 -2.066 1.914 -7.324 1.00 0.00 C ATOM 452 CD ARG A 34 -2.538 2.416 -8.679 1.00 0.00 C ATOM 453 NE ARG A 34 -3.330 3.638 -8.564 1.00 0.00 N ATOM 454 CZ ARG A 34 -4.597 3.658 -8.165 1.00 0.00 C ATOM 455 NH1 ARG A 34 -5.212 2.528 -7.843 1.00 0.00 N ATOM 456 NH2 ARG A 34 -5.250 4.810 -8.085 1.00 0.00 N ATOM 0 H ARG A 34 -1.681 0.084 -9.609 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.370 -1.105 -7.493 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -0.242 1.082 -6.575 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.271 1.299 -8.314 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.881 1.390 -6.825 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.799 2.762 -6.694 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.674 2.602 -9.318 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -3.133 1.643 -9.165 1.00 0.00 H new ATOM 0 HE ARG A 34 -2.886 4.525 -8.803 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -4.712 1.641 -7.901 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -6.185 2.546 -7.537 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -4.779 5.681 -8.330 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -6.223 4.825 -7.779 1.00 0.00 H new