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 135:sc= 0.517 USER MOD Set 1.2: A 17 CYS SG : rot -54:sc= -5.72! USER MOD Set 1.3: A 21 ASN : amide:sc= -0.887 K(o=-10,f=-14!) USER MOD Set 1.4: A 28 CYS SG : rot 13:sc= 0.285 USER MOD Set 1.5: A 31 CYS SG : rot -44:sc= -4.47! 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 -12:sc= 0.623 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -174:sc= 0.0175 (180deg=-0.0636) USER MOD Single : A 29 MET CE :methyl 150:sc= -0.0847 (180deg=-0.824) USER MOD Single : A 30 MET CE :methyl 169:sc= 0 (180deg=-0.112) USER MOD ----------------------------------------------------------------- ATOM 100 N TYR A 11 -1.161 -13.137 0.695 1.00 0.00 N ATOM 101 CA TYR A 11 -1.733 -12.674 -0.564 1.00 0.00 C ATOM 102 C TYR A 11 -2.921 -11.749 -0.314 1.00 0.00 C ATOM 103 O TYR A 11 -3.650 -11.908 0.665 1.00 0.00 O ATOM 104 CB TYR A 11 -2.170 -13.865 -1.419 1.00 0.00 C ATOM 105 CG TYR A 11 -3.285 -14.677 -0.800 1.00 0.00 C ATOM 106 CD1 TYR A 11 -3.007 -15.744 0.046 1.00 0.00 C ATOM 107 CD2 TYR A 11 -4.617 -14.379 -1.062 1.00 0.00 C ATOM 108 CE1 TYR A 11 -4.023 -16.490 0.613 1.00 0.00 C ATOM 109 CE2 TYR A 11 -5.639 -15.118 -0.498 1.00 0.00 C ATOM 110 CZ TYR A 11 -5.337 -16.172 0.338 1.00 0.00 C ATOM 111 OH TYR A 11 -6.352 -16.912 0.901 1.00 0.00 O ATOM 0 HA TYR A 11 -0.966 -12.114 -1.099 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.494 -13.502 -2.394 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.311 -14.514 -1.590 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.979 -15.995 0.264 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -4.857 -13.555 -1.718 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.790 -17.317 1.267 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.669 -14.871 -0.711 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.217 -16.557 0.607 1.00 0.00 H new ATOM 121 N TRP A 12 -3.108 -10.784 -1.207 1.00 0.00 N ATOM 122 CA TRP A 12 -4.207 -9.834 -1.086 1.00 0.00 C ATOM 123 C TRP A 12 -5.124 -9.902 -2.302 1.00 0.00 C ATOM 124 O TRP A 12 -4.662 -9.850 -3.442 1.00 0.00 O ATOM 125 CB TRP A 12 -3.664 -8.413 -0.920 1.00 0.00 C ATOM 126 CG TRP A 12 -2.523 -8.103 -1.841 1.00 0.00 C ATOM 127 CD1 TRP A 12 -1.192 -8.263 -1.579 1.00 0.00 C ATOM 128 CD2 TRP A 12 -2.612 -7.577 -3.169 1.00 0.00 C ATOM 129 NE1 TRP A 12 -0.449 -7.868 -2.665 1.00 0.00 N ATOM 130 CE2 TRP A 12 -1.296 -7.444 -3.654 1.00 0.00 C ATOM 131 CE3 TRP A 12 -3.675 -7.207 -3.997 1.00 0.00 C ATOM 132 CZ2 TRP A 12 -1.018 -6.957 -4.928 1.00 0.00 C ATOM 133 CZ3 TRP A 12 -3.397 -6.723 -5.262 1.00 0.00 C ATOM 134 CH2 TRP A 12 -2.078 -6.602 -5.718 1.00 0.00 C ATOM 0 H TRP A 12 -2.513 -10.639 -2.023 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.787 -10.100 -0.203 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -4.469 -7.701 -1.098 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -3.338 -8.274 0.111 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -0.784 -8.644 -0.654 1.00 0.00 H new ATOM 0 HE1 TRP A 12 0.569 -7.887 -2.725 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -4.695 -7.297 -3.655 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -0.002 -6.863 -5.281 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.211 -6.433 -5.910 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -1.894 -6.221 -6.712 1.00 0.00 H new ATOM 145 N ASP A 13 -6.423 -10.019 -2.053 1.00 0.00 N ATOM 146 CA ASP A 13 -7.405 -10.094 -3.129 1.00 0.00 C ATOM 147 C ASP A 13 -7.613 -8.725 -3.770 1.00 0.00 C ATOM 148 O ASP A 13 -8.112 -7.798 -3.132 1.00 0.00 O ATOM 149 CB ASP A 13 -8.735 -10.629 -2.598 1.00 0.00 C ATOM 150 CG ASP A 13 -9.530 -11.362 -3.661 1.00 0.00 C ATOM 151 OD1 ASP A 13 -9.138 -12.492 -4.021 1.00 0.00 O ATOM 152 OD2 ASP A 13 -10.544 -10.807 -4.132 1.00 0.00 O ATOM 0 H ASP A 13 -6.821 -10.064 -1.115 1.00 0.00 H new ATOM 0 HA ASP A 13 -7.025 -10.777 -3.888 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.545 -11.302 -1.762 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.328 -9.800 -2.211 1.00 0.00 H new ATOM 157 N CYS A 14 -7.225 -8.606 -5.036 1.00 0.00 N ATOM 158 CA CYS A 14 -7.366 -7.351 -5.764 1.00 0.00 C ATOM 159 C CYS A 14 -8.796 -6.825 -5.669 1.00 0.00 C ATOM 160 O CYS A 14 -9.700 -7.533 -5.226 1.00 0.00 O ATOM 161 CB CYS A 14 -6.978 -7.542 -7.231 1.00 0.00 C ATOM 162 SG CYS A 14 -6.503 -6.002 -8.082 1.00 0.00 S ATOM 0 H CYS A 14 -6.811 -9.364 -5.578 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.697 -6.619 -5.311 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.148 -8.246 -7.287 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.816 -7.994 -7.761 1.00 0.00 H new ATOM 0 HG CYS A 14 -5.419 -6.204 -8.771 1.00 0.00 H new ATOM 167 N SER A 15 -8.991 -5.579 -6.088 1.00 0.00 N ATOM 168 CA SER A 15 -10.309 -4.957 -6.047 1.00 0.00 C ATOM 169 C SER A 15 -10.885 -4.810 -7.453 1.00 0.00 C ATOM 170 O SER A 15 -12.084 -4.986 -7.667 1.00 0.00 O ATOM 171 CB SER A 15 -10.229 -3.587 -5.371 1.00 0.00 C ATOM 172 OG SER A 15 -9.420 -2.695 -6.119 1.00 0.00 O ATOM 0 H SER A 15 -8.253 -4.981 -6.460 1.00 0.00 H new ATOM 0 HA SER A 15 -10.970 -5.602 -5.468 1.00 0.00 H new ATOM 0 HB2 SER A 15 -11.231 -3.172 -5.264 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.821 -3.697 -4.366 1.00 0.00 H new ATOM 0 HG SER A 15 -9.386 -1.826 -5.667 1.00 0.00 H new ATOM 178 N VAL A 16 -10.019 -4.486 -8.409 1.00 0.00 N ATOM 179 CA VAL A 16 -10.439 -4.316 -9.794 1.00 0.00 C ATOM 180 C VAL A 16 -10.639 -5.664 -10.477 1.00 0.00 C ATOM 181 O VAL A 16 -11.747 -6.004 -10.893 1.00 0.00 O ATOM 182 CB VAL A 16 -9.412 -3.494 -10.595 1.00 0.00 C ATOM 183 CG1 VAL A 16 -9.833 -3.387 -12.053 1.00 0.00 C ATOM 184 CG2 VAL A 16 -9.237 -2.114 -9.979 1.00 0.00 C ATOM 0 H VAL A 16 -9.023 -4.336 -8.249 1.00 0.00 H new ATOM 0 HA VAL A 16 -11.387 -3.778 -9.774 1.00 0.00 H new ATOM 0 HB VAL A 16 -8.452 -4.008 -10.556 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -9.095 -2.803 -12.603 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -9.902 -4.385 -12.486 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -10.804 -2.897 -12.116 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -8.508 -1.547 -10.558 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -10.192 -1.589 -9.985 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -8.885 -2.216 -8.952 1.00 0.00 H new ATOM 194 N CYS A 17 -9.559 -6.430 -10.590 1.00 0.00 N ATOM 195 CA CYS A 17 -9.614 -7.742 -11.222 1.00 0.00 C ATOM 196 C CYS A 17 -9.919 -8.829 -10.195 1.00 0.00 C ATOM 197 O CYS A 17 -10.253 -9.960 -10.550 1.00 0.00 O ATOM 198 CB CYS A 17 -8.291 -8.048 -11.927 1.00 0.00 C ATOM 199 SG CYS A 17 -6.932 -8.489 -10.796 1.00 0.00 S ATOM 0 H CYS A 17 -8.634 -6.164 -10.252 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.416 -7.728 -11.960 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.446 -8.868 -12.629 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.994 -7.178 -12.513 1.00 0.00 H new ATOM 0 HG CYS A 17 -6.800 -7.562 -9.894 1.00 0.00 H new ATOM 204 N THR A 18 -9.804 -8.478 -8.918 1.00 0.00 N ATOM 205 CA THR A 18 -10.066 -9.421 -7.839 1.00 0.00 C ATOM 206 C THR A 18 -9.230 -10.686 -8.000 1.00 0.00 C ATOM 207 O THR A 18 -9.689 -11.788 -7.696 1.00 0.00 O ATOM 208 CB THR A 18 -11.556 -9.808 -7.780 1.00 0.00 C ATOM 209 OG1 THR A 18 -11.870 -10.711 -8.846 1.00 0.00 O ATOM 210 CG2 THR A 18 -12.439 -8.573 -7.877 1.00 0.00 C ATOM 0 H THR A 18 -9.531 -7.546 -8.606 1.00 0.00 H new ATOM 0 HA THR A 18 -9.791 -8.922 -6.910 1.00 0.00 H new ATOM 0 HB THR A 18 -11.745 -10.296 -6.824 1.00 0.00 H new ATOM 0 HG1 THR A 18 -11.130 -10.730 -9.488 1.00 0.00 H new ATOM 0 HG21 THR A 18 -13.487 -8.870 -7.833 1.00 0.00 H new ATOM 0 HG22 THR A 18 -12.218 -7.901 -7.048 1.00 0.00 H new ATOM 0 HG23 THR A 18 -12.246 -8.061 -8.820 1.00 0.00 H new ATOM 218 N PHE A 19 -8.002 -10.522 -8.479 1.00 0.00 N ATOM 219 CA PHE A 19 -7.102 -11.651 -8.680 1.00 0.00 C ATOM 220 C PHE A 19 -6.270 -11.914 -7.428 1.00 0.00 C ATOM 221 O PHE A 19 -6.200 -11.075 -6.530 1.00 0.00 O ATOM 222 CB PHE A 19 -6.180 -11.390 -9.873 1.00 0.00 C ATOM 223 CG PHE A 19 -5.209 -12.505 -10.136 1.00 0.00 C ATOM 224 CD1 PHE A 19 -5.628 -13.678 -10.742 1.00 0.00 C ATOM 225 CD2 PHE A 19 -3.876 -12.379 -9.777 1.00 0.00 C ATOM 226 CE1 PHE A 19 -4.736 -14.706 -10.983 1.00 0.00 C ATOM 227 CE2 PHE A 19 -2.980 -13.404 -10.017 1.00 0.00 C ATOM 228 CZ PHE A 19 -3.410 -14.568 -10.622 1.00 0.00 C ATOM 0 H PHE A 19 -7.607 -9.617 -8.735 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.708 -12.534 -8.884 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.788 -11.231 -10.764 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.624 -10.469 -9.698 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -6.663 -13.791 -11.029 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.534 -11.470 -9.305 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -5.076 -15.617 -11.453 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.944 -13.294 -9.731 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.711 -15.369 -10.813 1.00 0.00 H new ATOM 238 N ARG A 20 -5.642 -13.084 -7.377 1.00 0.00 N ATOM 239 CA ARG A 20 -4.816 -13.459 -6.236 1.00 0.00 C ATOM 240 C ARG A 20 -3.386 -12.957 -6.411 1.00 0.00 C ATOM 241 O ARG A 20 -2.698 -13.333 -7.359 1.00 0.00 O ATOM 242 CB ARG A 20 -4.817 -14.978 -6.056 1.00 0.00 C ATOM 243 CG ARG A 20 -4.306 -15.430 -4.698 1.00 0.00 C ATOM 244 CD ARG A 20 -4.579 -16.908 -4.464 1.00 0.00 C ATOM 245 NE ARG A 20 -3.836 -17.756 -5.392 1.00 0.00 N ATOM 246 CZ ARG A 20 -4.311 -18.152 -6.567 1.00 0.00 C ATOM 247 NH1 ARG A 20 -5.523 -17.778 -6.956 1.00 0.00 N ATOM 248 NH2 ARG A 20 -3.575 -18.923 -7.357 1.00 0.00 N ATOM 0 H ARG A 20 -5.690 -13.789 -8.113 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.239 -12.994 -5.345 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.831 -15.351 -6.196 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.201 -15.428 -6.835 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.235 -15.242 -4.630 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.783 -14.842 -3.914 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.310 -17.169 -3.440 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -5.646 -17.101 -4.572 1.00 0.00 H new ATOM 0 HE ARG A 20 -2.901 -18.061 -5.123 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -6.092 -17.185 -6.352 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -5.886 -18.083 -7.859 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -2.643 -19.213 -7.062 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -3.942 -19.226 -8.259 1.00 0.00 H new ATOM 262 N ASN A 21 -2.946 -12.105 -5.491 1.00 0.00 N ATOM 263 CA ASN A 21 -1.598 -11.550 -5.544 1.00 0.00 C ATOM 264 C ASN A 21 -0.867 -11.769 -4.224 1.00 0.00 C ATOM 265 O ASN A 21 -1.405 -11.494 -3.151 1.00 0.00 O ATOM 266 CB ASN A 21 -1.652 -10.056 -5.869 1.00 0.00 C ATOM 267 CG ASN A 21 -2.552 -9.753 -7.051 1.00 0.00 C ATOM 268 OD1 ASN A 21 -2.180 -9.978 -8.203 1.00 0.00 O ATOM 269 ND2 ASN A 21 -3.744 -9.239 -6.770 1.00 0.00 N ATOM 0 H ASN A 21 -3.503 -11.784 -4.699 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.050 -12.067 -6.332 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.008 -9.510 -4.996 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.645 -9.697 -6.081 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.393 -9.014 -7.524 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.010 -9.069 -5.800 1.00 0.00 H new ATOM 276 N SER A 22 0.363 -12.266 -4.310 1.00 0.00 N ATOM 277 CA SER A 22 1.167 -12.526 -3.121 1.00 0.00 C ATOM 278 C SER A 22 1.499 -11.225 -2.396 1.00 0.00 C ATOM 279 O SER A 22 1.588 -10.163 -3.011 1.00 0.00 O ATOM 280 CB SER A 22 2.458 -13.254 -3.502 1.00 0.00 C ATOM 281 OG SER A 22 3.108 -13.773 -2.355 1.00 0.00 O ATOM 0 H SER A 22 0.824 -12.497 -5.190 1.00 0.00 H new ATOM 0 HA SER A 22 0.586 -13.159 -2.450 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.231 -14.065 -4.194 1.00 0.00 H new ATOM 0 HB3 SER A 22 3.126 -12.568 -4.023 1.00 0.00 H new ATOM 0 HG SER A 22 3.929 -14.235 -2.625 1.00 0.00 H new ATOM 287 N ALA A 23 1.680 -11.318 -1.082 1.00 0.00 N ATOM 288 CA ALA A 23 2.004 -10.150 -0.272 1.00 0.00 C ATOM 289 C ALA A 23 3.286 -9.483 -0.758 1.00 0.00 C ATOM 290 O ALA A 23 3.350 -8.260 -0.885 1.00 0.00 O ATOM 291 CB ALA A 23 2.135 -10.544 1.192 1.00 0.00 C ATOM 0 H ALA A 23 1.608 -12.189 -0.557 1.00 0.00 H new ATOM 0 HA ALA A 23 1.191 -9.431 -0.373 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.377 -9.663 1.786 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.193 -10.969 1.540 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.928 -11.283 1.300 1.00 0.00 H new ATOM 297 N GLU A 24 4.304 -10.293 -1.029 1.00 0.00 N ATOM 298 CA GLU A 24 5.585 -9.779 -1.500 1.00 0.00 C ATOM 299 C GLU A 24 5.398 -8.898 -2.731 1.00 0.00 C ATOM 300 O GLU A 24 6.075 -7.883 -2.890 1.00 0.00 O ATOM 301 CB GLU A 24 6.535 -10.934 -1.825 1.00 0.00 C ATOM 302 CG GLU A 24 7.097 -11.625 -0.594 1.00 0.00 C ATOM 303 CD GLU A 24 7.836 -12.906 -0.930 1.00 0.00 C ATOM 304 OE1 GLU A 24 8.769 -12.853 -1.758 1.00 0.00 O ATOM 305 OE2 GLU A 24 7.480 -13.961 -0.364 1.00 0.00 O ATOM 0 H GLU A 24 4.267 -11.308 -0.931 1.00 0.00 H new ATOM 0 HA GLU A 24 6.019 -9.174 -0.704 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.006 -11.668 -2.434 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.361 -10.556 -2.428 1.00 0.00 H new ATOM 0 HG2 GLU A 24 7.774 -10.945 -0.077 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.283 -11.850 0.095 1.00 0.00 H new ATOM 312 N ALA A 25 4.474 -9.295 -3.600 1.00 0.00 N ATOM 313 CA ALA A 25 4.196 -8.541 -4.817 1.00 0.00 C ATOM 314 C ALA A 25 3.699 -7.137 -4.491 1.00 0.00 C ATOM 315 O ALA A 25 2.589 -6.961 -3.989 1.00 0.00 O ATOM 316 CB ALA A 25 3.176 -9.279 -5.673 1.00 0.00 C ATOM 0 H ALA A 25 3.905 -10.134 -3.484 1.00 0.00 H new ATOM 0 HA ALA A 25 5.126 -8.448 -5.378 1.00 0.00 H new ATOM 0 HB1 ALA A 25 2.978 -8.705 -6.578 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.569 -10.259 -5.943 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.250 -9.402 -5.111 1.00 0.00 H new ATOM 322 N PHE A 26 4.528 -6.139 -4.780 1.00 0.00 N ATOM 323 CA PHE A 26 4.174 -4.750 -4.517 1.00 0.00 C ATOM 324 C PHE A 26 2.886 -4.370 -5.242 1.00 0.00 C ATOM 325 O PHE A 26 2.058 -3.627 -4.714 1.00 0.00 O ATOM 326 CB PHE A 26 5.310 -3.821 -4.950 1.00 0.00 C ATOM 327 CG PHE A 26 5.953 -4.223 -6.246 1.00 0.00 C ATOM 328 CD1 PHE A 26 6.973 -5.160 -6.267 1.00 0.00 C ATOM 329 CD2 PHE A 26 5.536 -3.666 -7.444 1.00 0.00 C ATOM 330 CE1 PHE A 26 7.567 -5.532 -7.458 1.00 0.00 C ATOM 331 CE2 PHE A 26 6.126 -4.034 -8.639 1.00 0.00 C ATOM 332 CZ PHE A 26 7.142 -4.969 -8.646 1.00 0.00 C ATOM 0 H PHE A 26 5.450 -6.267 -5.197 1.00 0.00 H new ATOM 0 HA PHE A 26 4.012 -4.639 -3.445 1.00 0.00 H new ATOM 0 HB2 PHE A 26 4.923 -2.807 -5.045 1.00 0.00 H new ATOM 0 HB3 PHE A 26 6.069 -3.800 -4.168 1.00 0.00 H new ATOM 0 HD1 PHE A 26 7.308 -5.605 -5.342 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.740 -2.936 -7.444 1.00 0.00 H new ATOM 0 HE1 PHE A 26 8.363 -6.262 -7.460 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.793 -3.591 -9.566 1.00 0.00 H new ATOM 0 HZ PHE A 26 7.604 -5.260 -9.578 1.00 0.00 H new ATOM 342 N LYS A 27 2.725 -4.884 -6.456 1.00 0.00 N ATOM 343 CA LYS A 27 1.539 -4.601 -7.256 1.00 0.00 C ATOM 344 C LYS A 27 0.895 -5.892 -7.750 1.00 0.00 C ATOM 345 O LYS A 27 1.468 -6.974 -7.618 1.00 0.00 O ATOM 346 CB LYS A 27 1.902 -3.712 -8.447 1.00 0.00 C ATOM 347 CG LYS A 27 2.808 -4.391 -9.459 1.00 0.00 C ATOM 348 CD LYS A 27 2.561 -3.871 -10.866 1.00 0.00 C ATOM 349 CE LYS A 27 3.312 -4.692 -11.903 1.00 0.00 C ATOM 350 NZ LYS A 27 4.767 -4.375 -11.914 1.00 0.00 N ATOM 0 H LYS A 27 3.401 -5.499 -6.908 1.00 0.00 H new ATOM 0 HA LYS A 27 0.822 -4.077 -6.624 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.986 -3.396 -8.946 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.392 -2.810 -8.080 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.850 -4.224 -9.186 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.641 -5.468 -9.434 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.493 -3.898 -11.083 1.00 0.00 H new ATOM 0 HD3 LYS A 27 2.873 -2.829 -10.930 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.173 -5.753 -11.696 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.891 -4.502 -12.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.226 -4.878 -12.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.898 -3.350 -12.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.194 -4.675 -11.014 1.00 0.00 H new ATOM 364 N CYS A 28 -0.300 -5.772 -8.320 1.00 0.00 N ATOM 365 CA CYS A 28 -1.022 -6.929 -8.835 1.00 0.00 C ATOM 366 C CYS A 28 -0.299 -7.531 -10.036 1.00 0.00 C ATOM 367 O CYS A 28 0.535 -6.878 -10.663 1.00 0.00 O ATOM 368 CB CYS A 28 -2.446 -6.534 -9.229 1.00 0.00 C ATOM 369 SG CYS A 28 -3.537 -7.947 -9.592 1.00 0.00 S ATOM 0 H CYS A 28 -0.789 -4.884 -8.437 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.065 -7.679 -8.046 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.885 -5.948 -8.422 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.403 -5.888 -10.106 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.973 -9.046 -9.187 1.00 0.00 H new ATOM 374 N MET A 29 -0.625 -8.780 -10.351 1.00 0.00 N ATOM 375 CA MET A 29 -0.008 -9.470 -11.478 1.00 0.00 C ATOM 376 C MET A 29 -1.002 -9.638 -12.623 1.00 0.00 C ATOM 377 O MET A 29 -0.610 -9.819 -13.776 1.00 0.00 O ATOM 378 CB MET A 29 0.520 -10.837 -11.040 1.00 0.00 C ATOM 379 CG MET A 29 1.848 -10.769 -10.303 1.00 0.00 C ATOM 380 SD MET A 29 1.646 -10.486 -8.534 1.00 0.00 S ATOM 381 CE MET A 29 1.667 -12.168 -7.918 1.00 0.00 C ATOM 0 H MET A 29 -1.313 -9.335 -9.842 1.00 0.00 H new ATOM 0 HA MET A 29 0.826 -8.863 -11.831 1.00 0.00 H new ATOM 0 HB2 MET A 29 -0.219 -11.313 -10.396 1.00 0.00 H new ATOM 0 HB3 MET A 29 0.634 -11.472 -11.919 1.00 0.00 H new ATOM 0 HG2 MET A 29 2.393 -11.700 -10.458 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.455 -9.969 -10.728 1.00 0.00 H new ATOM 0 HE1 MET A 29 2.078 -12.181 -6.909 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.651 -12.562 -7.901 1.00 0.00 H new ATOM 0 HE3 MET A 29 2.285 -12.786 -8.569 1.00 0.00 H new ATOM 391 N MET A 30 -2.288 -9.577 -12.297 1.00 0.00 N ATOM 392 CA MET A 30 -3.338 -9.722 -13.300 1.00 0.00 C ATOM 393 C MET A 30 -3.584 -8.402 -14.024 1.00 0.00 C ATOM 394 O MET A 30 -3.351 -8.290 -15.228 1.00 0.00 O ATOM 395 CB MET A 30 -4.633 -10.207 -12.646 1.00 0.00 C ATOM 396 CG MET A 30 -5.889 -9.720 -13.351 1.00 0.00 C ATOM 397 SD MET A 30 -5.980 -10.270 -15.066 1.00 0.00 S ATOM 398 CE MET A 30 -6.342 -12.010 -14.845 1.00 0.00 C ATOM 0 H MET A 30 -2.629 -9.428 -11.347 1.00 0.00 H new ATOM 0 HA MET A 30 -3.009 -10.461 -14.031 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.635 -11.297 -12.628 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.655 -9.871 -11.609 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.766 -10.078 -12.812 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.919 -8.631 -13.321 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.620 -12.448 -15.803 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.460 -12.519 -14.456 1.00 0.00 H new ATOM 0 HE3 MET A 30 -7.167 -12.124 -14.141 1.00 0.00 H new ATOM 408 N CYS A 31 -4.055 -7.404 -13.283 1.00 0.00 N ATOM 409 CA CYS A 31 -4.333 -6.092 -13.855 1.00 0.00 C ATOM 410 C CYS A 31 -3.130 -5.166 -13.702 1.00 0.00 C ATOM 411 O CYS A 31 -3.064 -4.108 -14.328 1.00 0.00 O ATOM 412 CB CYS A 31 -5.558 -5.470 -13.183 1.00 0.00 C ATOM 413 SG CYS A 31 -5.324 -5.086 -11.418 1.00 0.00 S ATOM 0 H CYS A 31 -4.252 -7.479 -12.285 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.536 -6.222 -14.918 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.823 -4.554 -13.711 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.402 -6.153 -13.286 1.00 0.00 H new ATOM 0 HG CYS A 31 -4.718 -6.077 -10.835 1.00 0.00 H new ATOM 418 N ASP A 32 -2.181 -5.572 -12.865 1.00 0.00 N ATOM 419 CA ASP A 32 -0.979 -4.780 -12.630 1.00 0.00 C ATOM 420 C ASP A 32 -1.329 -3.434 -12.005 1.00 0.00 C ATOM 421 O ASP A 32 -0.694 -2.419 -12.294 1.00 0.00 O ATOM 422 CB ASP A 32 -0.219 -4.566 -13.940 1.00 0.00 C ATOM 423 CG ASP A 32 0.397 -5.846 -14.468 1.00 0.00 C ATOM 424 OD1 ASP A 32 0.816 -6.687 -13.645 1.00 0.00 O ATOM 425 OD2 ASP A 32 0.459 -6.009 -15.705 1.00 0.00 O ATOM 0 H ASP A 32 -2.221 -6.445 -12.338 1.00 0.00 H new ATOM 0 HA ASP A 32 -0.343 -5.328 -11.935 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.898 -4.158 -14.688 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.566 -3.826 -13.784 1.00 0.00 H new ATOM 430 N VAL A 33 -2.345 -3.431 -11.147 1.00 0.00 N ATOM 431 CA VAL A 33 -2.780 -2.210 -10.481 1.00 0.00 C ATOM 432 C VAL A 33 -2.008 -1.986 -9.185 1.00 0.00 C ATOM 433 O VAL A 33 -1.719 -2.931 -8.451 1.00 0.00 O ATOM 434 CB VAL A 33 -4.287 -2.248 -10.167 1.00 0.00 C ATOM 435 CG1 VAL A 33 -4.575 -3.233 -9.045 1.00 0.00 C ATOM 436 CG2 VAL A 33 -4.792 -0.858 -9.810 1.00 0.00 C ATOM 0 H VAL A 33 -2.882 -4.261 -10.897 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.580 -1.387 -11.167 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.817 -2.585 -11.058 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.645 -3.246 -8.838 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.252 -4.230 -9.344 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -4.035 -2.930 -8.148 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -5.859 -0.904 -9.591 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.257 -0.490 -8.934 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.622 -0.183 -10.649 1.00 0.00 H new ATOM 446 N ARG A 34 -1.677 -0.728 -8.910 1.00 0.00 N ATOM 447 CA ARG A 34 -0.938 -0.380 -7.703 1.00 0.00 C ATOM 448 C ARG A 34 -1.615 -0.959 -6.464 1.00 0.00 C ATOM 449 O ARG A 34 -2.840 -1.073 -6.409 1.00 0.00 O ATOM 450 CB ARG A 34 -0.823 1.140 -7.570 1.00 0.00 C ATOM 451 CG ARG A 34 -0.059 1.588 -6.335 1.00 0.00 C ATOM 452 CD ARG A 34 1.444 1.492 -6.544 1.00 0.00 C ATOM 453 NE ARG A 34 1.956 2.599 -7.348 1.00 0.00 N ATOM 454 CZ ARG A 34 3.076 2.533 -8.060 1.00 0.00 C ATOM 455 NH1 ARG A 34 3.795 1.419 -8.069 1.00 0.00 N ATOM 456 NH2 ARG A 34 3.477 3.582 -8.767 1.00 0.00 N ATOM 0 H ARG A 34 -1.909 0.066 -9.507 1.00 0.00 H new ATOM 0 HA ARG A 34 0.061 -0.808 -7.784 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -0.329 1.537 -8.456 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -1.824 1.571 -7.543 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.329 2.616 -6.092 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -0.349 0.973 -5.483 1.00 0.00 H new ATOM 0 HD2 ARG A 34 1.945 1.485 -5.576 1.00 0.00 H new ATOM 0 HD3 ARG A 34 1.683 0.548 -7.033 1.00 0.00 H new ATOM 0 HE ARG A 34 1.425 3.470 -7.364 1.00 0.00 H new ATOM 0 HH11 ARG A 34 3.489 0.610 -7.529 1.00 0.00 H new ATOM 0 HH12 ARG A 34 4.654 1.371 -8.616 1.00 0.00 H new ATOM 0 HH21 ARG A 34 2.925 4.440 -8.764 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.337 3.530 -9.313 1.00 0.00 H new