USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 244 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 9 GLN : amide:sc=-0.00864 K(o=-0.0086,f=-0.97) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 HIS :FLIP no HE2:sc= -0.701 F(o=-1.5,f=-0.7) USER MOD Single : A 23 TYR OH : rot 37:sc= -1.25 USER MOD Single : A 25 GLN : amide:sc= -7.97! C(o=-8!,f=-12!) USER MOD Single : A 32 HIS : no HD1:sc= -0.101 X(o=-0.1,f=0) USER MOD ----------------------------------------------------------------- ATOM 53 N CYS A 5 5.288 3.344 -0.519 1.00 0.00 N ATOM 54 CA CYS A 5 5.705 3.008 0.832 1.00 0.00 C ATOM 55 C CYS A 5 4.942 1.757 1.272 1.00 0.00 C ATOM 56 O CYS A 5 3.993 1.846 2.050 1.00 0.00 O ATOM 57 CB CYS A 5 5.492 4.176 1.797 1.00 0.00 C ATOM 58 SG CYS A 5 5.781 3.777 3.559 1.00 0.00 S ATOM 0 HA CYS A 5 6.776 2.803 0.845 1.00 0.00 H new ATOM 0 HB2 CYS A 5 6.156 4.992 1.510 1.00 0.00 H new ATOM 0 HB3 CYS A 5 4.471 4.541 1.684 1.00 0.00 H new ATOM 63 N PRO A 6 5.397 0.590 0.743 1.00 0.00 N ATOM 64 CA PRO A 6 4.768 -0.678 1.073 1.00 0.00 C ATOM 65 C PRO A 6 5.151 -1.128 2.484 1.00 0.00 C ATOM 66 O PRO A 6 6.003 -0.516 3.126 1.00 0.00 O ATOM 67 CB PRO A 6 5.235 -1.642 -0.006 1.00 0.00 C ATOM 68 CG PRO A 6 6.467 -1.006 -0.628 1.00 0.00 C ATOM 69 CD PRO A 6 6.518 0.446 -0.182 1.00 0.00 C ATOM 0 HA PRO A 6 3.680 -0.617 1.089 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.471 -2.618 0.418 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.457 -1.799 -0.753 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.368 -1.533 -0.315 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.422 -1.070 -1.715 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.465 0.677 0.305 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.421 1.124 -1.030 1.00 0.00 H new ATOM 77 N PRO A 7 4.486 -2.225 2.937 1.00 0.00 N ATOM 78 CA PRO A 7 4.748 -2.765 4.261 1.00 0.00 C ATOM 79 C PRO A 7 6.080 -3.517 4.292 1.00 0.00 C ATOM 80 O PRO A 7 6.422 -4.221 3.343 1.00 0.00 O ATOM 81 CB PRO A 7 3.555 -3.656 4.565 1.00 0.00 C ATOM 82 CG PRO A 7 2.901 -3.949 3.225 1.00 0.00 C ATOM 83 CD PRO A 7 3.471 -2.976 2.205 1.00 0.00 C ATOM 0 HA PRO A 7 4.852 -1.989 5.019 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.870 -4.577 5.055 1.00 0.00 H new ATOM 0 HB3 PRO A 7 2.858 -3.159 5.239 1.00 0.00 H new ATOM 0 HG2 PRO A 7 3.096 -4.978 2.922 1.00 0.00 H new ATOM 0 HG3 PRO A 7 1.819 -3.837 3.296 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.904 -3.502 1.355 1.00 0.00 H new ATOM 0 HD3 PRO A 7 2.698 -2.317 1.811 1.00 0.00 H new ATOM 91 N GLY A 8 6.796 -3.343 5.393 1.00 0.00 N ATOM 92 CA GLY A 8 8.083 -3.996 5.560 1.00 0.00 C ATOM 93 C GLY A 8 8.716 -3.625 6.903 1.00 0.00 C ATOM 94 O GLY A 8 9.578 -2.750 6.966 1.00 0.00 O ATOM 0 H GLY A 8 6.509 -2.759 6.178 1.00 0.00 H new ATOM 0 HA2 GLY A 8 7.957 -5.077 5.500 1.00 0.00 H new ATOM 0 HA3 GLY A 8 8.750 -3.707 4.747 1.00 0.00 H new ATOM 98 N GLN A 9 8.263 -4.310 7.943 1.00 0.00 N ATOM 99 CA GLN A 9 8.774 -4.063 9.281 1.00 0.00 C ATOM 100 C GLN A 9 9.219 -5.376 9.929 1.00 0.00 C ATOM 101 O GLN A 9 9.197 -5.507 11.152 1.00 0.00 O ATOM 102 CB GLN A 9 7.731 -3.352 10.144 1.00 0.00 C ATOM 103 CG GLN A 9 8.370 -2.762 11.403 1.00 0.00 C ATOM 104 CD GLN A 9 7.371 -1.894 12.170 1.00 0.00 C ATOM 105 OE1 GLN A 9 6.455 -1.314 11.611 1.00 0.00 O ATOM 106 NE2 GLN A 9 7.597 -1.837 13.480 1.00 0.00 N ATOM 0 H GLN A 9 7.548 -5.035 7.886 1.00 0.00 H new ATOM 0 HA GLN A 9 9.640 -3.406 9.203 1.00 0.00 H new ATOM 0 HB2 GLN A 9 7.256 -2.558 9.567 1.00 0.00 H new ATOM 0 HB3 GLN A 9 6.947 -4.055 10.425 1.00 0.00 H new ATOM 0 HG2 GLN A 9 8.726 -3.567 12.046 1.00 0.00 H new ATOM 0 HG3 GLN A 9 9.240 -2.165 11.128 1.00 0.00 H new ATOM 0 HE21 GLN A 9 8.382 -2.347 13.885 1.00 0.00 H new ATOM 0 HE22 GLN A 9 6.985 -1.283 14.079 1.00 0.00 H new ATOM 115 N PHE A 10 9.613 -6.314 9.081 1.00 0.00 N ATOM 116 CA PHE A 10 10.063 -7.611 9.556 1.00 0.00 C ATOM 117 C PHE A 10 11.340 -7.478 10.388 1.00 0.00 C ATOM 118 O PHE A 10 11.634 -6.406 10.913 1.00 0.00 O ATOM 119 CB PHE A 10 10.360 -8.462 8.319 1.00 0.00 C ATOM 120 CG PHE A 10 11.498 -7.921 7.451 1.00 0.00 C ATOM 121 CD1 PHE A 10 11.955 -6.654 7.640 1.00 0.00 C ATOM 122 CD2 PHE A 10 12.052 -8.707 6.489 1.00 0.00 C ATOM 123 CE1 PHE A 10 13.011 -6.152 6.834 1.00 0.00 C ATOM 124 CE2 PHE A 10 13.108 -8.205 5.683 1.00 0.00 C ATOM 125 CZ PHE A 10 13.565 -6.938 5.873 1.00 0.00 C ATOM 0 H PHE A 10 9.630 -6.202 8.067 1.00 0.00 H new ATOM 0 HA PHE A 10 9.297 -8.063 10.186 1.00 0.00 H new ATOM 0 HB2 PHE A 10 10.609 -9.474 8.638 1.00 0.00 H new ATOM 0 HB3 PHE A 10 9.456 -8.532 7.713 1.00 0.00 H new ATOM 0 HD1 PHE A 10 11.515 -6.030 8.403 1.00 0.00 H new ATOM 0 HD2 PHE A 10 11.689 -9.713 6.338 1.00 0.00 H new ATOM 0 HE1 PHE A 10 13.374 -5.146 6.984 1.00 0.00 H new ATOM 0 HE2 PHE A 10 13.548 -8.829 4.919 1.00 0.00 H new ATOM 0 HZ PHE A 10 14.368 -6.556 5.260 1.00 0.00 H new ATOM 135 N ARG A 11 12.065 -8.583 10.481 1.00 0.00 N ATOM 136 CA ARG A 11 13.304 -8.604 11.240 1.00 0.00 C ATOM 137 C ARG A 11 14.498 -8.798 10.303 1.00 0.00 C ATOM 138 O ARG A 11 15.579 -9.188 10.742 1.00 0.00 O ATOM 139 CB ARG A 11 13.294 -9.724 12.282 1.00 0.00 C ATOM 140 CG ARG A 11 13.451 -9.161 13.695 1.00 0.00 C ATOM 141 CD ARG A 11 14.910 -9.226 14.152 1.00 0.00 C ATOM 142 NE ARG A 11 14.994 -9.856 15.489 1.00 0.00 N ATOM 143 CZ ARG A 11 14.908 -11.185 15.706 1.00 0.00 C ATOM 144 NH1 ARG A 11 14.734 -12.038 14.674 1.00 0.00 N ATOM 145 NH2 ARG A 11 14.996 -11.639 16.942 1.00 0.00 N ATOM 0 H ARG A 11 11.818 -9.471 10.043 1.00 0.00 H new ATOM 0 HA ARG A 11 13.393 -7.647 11.754 1.00 0.00 H new ATOM 0 HB2 ARG A 11 12.361 -10.283 12.211 1.00 0.00 H new ATOM 0 HB3 ARG A 11 14.102 -10.425 12.075 1.00 0.00 H new ATOM 0 HG2 ARG A 11 13.104 -8.128 13.719 1.00 0.00 H new ATOM 0 HG3 ARG A 11 12.824 -9.724 14.386 1.00 0.00 H new ATOM 0 HD2 ARG A 11 15.499 -9.797 13.434 1.00 0.00 H new ATOM 0 HD3 ARG A 11 15.334 -8.222 14.186 1.00 0.00 H new ATOM 0 HE ARG A 11 15.125 -9.247 16.297 1.00 0.00 H new ATOM 0 HH11 ARG A 11 14.667 -11.679 13.722 1.00 0.00 H new ATOM 0 HH12 ARG A 11 14.670 -13.041 14.847 1.00 0.00 H new ATOM 0 HH21 ARG A 11 15.127 -10.988 17.716 1.00 0.00 H new ATOM 0 HH22 ARG A 11 14.933 -12.641 17.123 1.00 0.00 H new ATOM 158 N CYS A 12 14.261 -8.519 9.030 1.00 0.00 N ATOM 159 CA CYS A 12 15.304 -8.658 8.027 1.00 0.00 C ATOM 160 C CYS A 12 15.508 -10.149 7.752 1.00 0.00 C ATOM 161 O CYS A 12 16.631 -10.647 7.813 1.00 0.00 O ATOM 162 CB CYS A 12 16.602 -7.975 8.461 1.00 0.00 C ATOM 163 SG CYS A 12 17.763 -7.597 7.099 1.00 0.00 S ATOM 0 H CYS A 12 13.363 -8.197 8.670 1.00 0.00 H new ATOM 0 HA CYS A 12 14.998 -8.158 7.108 1.00 0.00 H new ATOM 0 HB2 CYS A 12 16.353 -7.047 8.975 1.00 0.00 H new ATOM 0 HB3 CYS A 12 17.108 -8.614 9.184 1.00 0.00 H new ATOM 168 N SER A 13 14.405 -10.820 7.454 1.00 0.00 N ATOM 169 CA SER A 13 14.450 -12.244 7.169 1.00 0.00 C ATOM 170 C SER A 13 13.548 -12.568 5.976 1.00 0.00 C ATOM 171 O SER A 13 13.316 -13.735 5.666 1.00 0.00 O ATOM 172 CB SER A 13 14.028 -13.064 8.390 1.00 0.00 C ATOM 173 OG SER A 13 12.798 -12.604 8.943 1.00 0.00 O ATOM 0 H SER A 13 13.475 -10.404 7.404 1.00 0.00 H new ATOM 0 HA SER A 13 15.478 -12.511 6.923 1.00 0.00 H new ATOM 0 HB2 SER A 13 13.929 -14.112 8.106 1.00 0.00 H new ATOM 0 HB3 SER A 13 14.809 -13.012 9.149 1.00 0.00 H new ATOM 0 HG SER A 13 12.562 -13.154 9.719 1.00 0.00 H new ATOM 179 N GLU A 14 13.062 -11.512 5.339 1.00 0.00 N ATOM 180 CA GLU A 14 12.191 -11.669 4.187 1.00 0.00 C ATOM 181 C GLU A 14 11.702 -10.303 3.701 1.00 0.00 C ATOM 182 O GLU A 14 10.957 -9.621 4.402 1.00 0.00 O ATOM 183 CB GLU A 14 11.012 -12.589 4.512 1.00 0.00 C ATOM 184 CG GLU A 14 10.413 -12.250 5.879 1.00 0.00 C ATOM 185 CD GLU A 14 9.301 -13.234 6.249 1.00 0.00 C ATOM 186 OE1 GLU A 14 9.589 -14.356 6.693 1.00 0.00 O ATOM 187 OE2 GLU A 14 8.102 -12.797 6.062 1.00 0.00 O ATOM 0 H GLU A 14 13.255 -10.545 5.599 1.00 0.00 H new ATOM 0 HA GLU A 14 12.763 -12.135 3.385 1.00 0.00 H new ATOM 0 HB2 GLU A 14 10.247 -12.492 3.742 1.00 0.00 H new ATOM 0 HB3 GLU A 14 11.343 -13.627 4.503 1.00 0.00 H new ATOM 0 HG2 GLU A 14 11.194 -12.276 6.639 1.00 0.00 H new ATOM 0 HG3 GLU A 14 10.016 -11.235 5.864 1.00 0.00 H new ATOM 195 N PRO A 15 12.154 -9.935 2.472 1.00 0.00 N ATOM 196 CA PRO A 15 11.771 -8.662 1.884 1.00 0.00 C ATOM 197 C PRO A 15 10.327 -8.704 1.379 1.00 0.00 C ATOM 198 O PRO A 15 10.022 -9.407 0.417 1.00 0.00 O ATOM 199 CB PRO A 15 12.781 -8.421 0.775 1.00 0.00 C ATOM 200 CG PRO A 15 13.405 -9.775 0.477 1.00 0.00 C ATOM 201 CD PRO A 15 13.038 -10.717 1.613 1.00 0.00 C ATOM 0 HA PRO A 15 11.788 -7.844 2.604 1.00 0.00 H new ATOM 0 HB2 PRO A 15 12.297 -8.011 -0.111 1.00 0.00 H new ATOM 0 HB3 PRO A 15 13.539 -7.702 1.086 1.00 0.00 H new ATOM 0 HG2 PRO A 15 13.040 -10.163 -0.474 1.00 0.00 H new ATOM 0 HG3 PRO A 15 14.488 -9.686 0.390 1.00 0.00 H new ATOM 0 HD2 PRO A 15 12.539 -11.611 1.240 1.00 0.00 H new ATOM 0 HD3 PRO A 15 13.924 -11.049 2.154 1.00 0.00 H new ATOM 209 N PRO A 16 9.454 -7.922 2.069 1.00 0.00 N ATOM 210 CA PRO A 16 8.050 -7.863 1.701 1.00 0.00 C ATOM 211 C PRO A 16 7.850 -7.029 0.434 1.00 0.00 C ATOM 212 O PRO A 16 7.371 -7.536 -0.579 1.00 0.00 O ATOM 213 CB PRO A 16 7.349 -7.277 2.916 1.00 0.00 C ATOM 214 CG PRO A 16 8.434 -6.601 3.737 1.00 0.00 C ATOM 215 CD PRO A 16 9.779 -7.077 3.214 1.00 0.00 C ATOM 0 HA PRO A 16 7.638 -8.842 1.454 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.582 -6.562 2.618 1.00 0.00 H new ATOM 0 HB3 PRO A 16 6.851 -8.056 3.493 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.355 -5.517 3.655 1.00 0.00 H new ATOM 0 HG3 PRO A 16 8.325 -6.850 4.793 1.00 0.00 H new ATOM 0 HD2 PRO A 16 10.409 -6.238 2.920 1.00 0.00 H new ATOM 0 HD3 PRO A 16 10.325 -7.634 3.975 1.00 0.00 H new ATOM 223 N GLY A 17 8.226 -5.762 0.533 1.00 0.00 N ATOM 224 CA GLY A 17 8.094 -4.852 -0.592 1.00 0.00 C ATOM 225 C GLY A 17 9.310 -3.930 -0.696 1.00 0.00 C ATOM 226 O GLY A 17 9.363 -2.889 -0.043 1.00 0.00 O ATOM 0 H GLY A 17 8.622 -5.344 1.375 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.985 -5.422 -1.515 1.00 0.00 H new ATOM 0 HA3 GLY A 17 7.189 -4.255 -0.477 1.00 0.00 H new ATOM 230 N ALA A 18 10.258 -4.344 -1.524 1.00 0.00 N ATOM 231 CA ALA A 18 11.470 -3.568 -1.723 1.00 0.00 C ATOM 232 C ALA A 18 11.114 -2.232 -2.376 1.00 0.00 C ATOM 233 O ALA A 18 10.514 -2.202 -3.450 1.00 0.00 O ATOM 234 CB ALA A 18 12.464 -4.378 -2.557 1.00 0.00 C ATOM 0 H ALA A 18 10.211 -5.207 -2.065 1.00 0.00 H new ATOM 0 HA ALA A 18 11.947 -3.351 -0.767 1.00 0.00 H new ATOM 0 HB1 ALA A 18 13.373 -3.796 -2.706 1.00 0.00 H new ATOM 0 HB2 ALA A 18 12.707 -5.304 -2.035 1.00 0.00 H new ATOM 0 HB3 ALA A 18 12.021 -4.613 -3.525 1.00 0.00 H new ATOM 240 N HIS A 19 11.497 -1.158 -1.701 1.00 0.00 N ATOM 241 CA HIS A 19 11.225 0.178 -2.202 1.00 0.00 C ATOM 242 C HIS A 19 11.761 1.216 -1.214 1.00 0.00 C ATOM 243 O HIS A 19 11.022 1.704 -0.360 1.00 0.00 O ATOM 244 CB HIS A 19 9.735 0.355 -2.498 1.00 0.00 C ATOM 245 CG HIS A 19 9.410 0.474 -3.968 1.00 0.00 C ATOM 246 ND1 HIS A 19 8.952 -0.453 -4.857 1.00 0.00 N flip ATOM 247 CD2 HIS A 19 9.549 1.656 -4.673 1.00 0.00 C flip ATOM 248 CE1 HIS A 19 8.818 0.131 -6.041 1.00 0.00 C flip ATOM 249 NE2 HIS A 19 9.188 1.439 -5.929 1.00 0.00 N flip ATOM 0 H HIS A 19 11.994 -1.186 -0.811 1.00 0.00 H new ATOM 0 HA HIS A 19 11.744 0.327 -3.149 1.00 0.00 H new ATOM 0 HB2 HIS A 19 9.190 -0.493 -2.083 1.00 0.00 H new ATOM 0 HB3 HIS A 19 9.376 1.247 -1.984 1.00 0.00 H new ATOM 0 HD1 HIS A 19 8.747 -1.430 -4.647 1.00 0.00 H new ATOM 0 HD2 HIS A 19 9.893 2.596 -4.268 1.00 0.00 H new ATOM 0 HE1 HIS A 19 8.473 -0.350 -6.944 1.00 0.00 H new ATOM 257 N GLY A 20 13.041 1.523 -1.363 1.00 0.00 N ATOM 258 CA GLY A 20 13.684 2.494 -0.494 1.00 0.00 C ATOM 259 C GLY A 20 12.799 3.727 -0.300 1.00 0.00 C ATOM 260 O GLY A 20 12.942 4.449 0.685 1.00 0.00 O ATOM 0 H GLY A 20 13.650 1.116 -2.073 1.00 0.00 H new ATOM 0 HA2 GLY A 20 13.895 2.038 0.473 1.00 0.00 H new ATOM 0 HA3 GLY A 20 14.641 2.793 -0.922 1.00 0.00 H new ATOM 264 N GLU A 21 11.903 3.929 -1.255 1.00 0.00 N ATOM 265 CA GLU A 21 10.994 5.061 -1.201 1.00 0.00 C ATOM 266 C GLU A 21 10.491 5.270 0.228 1.00 0.00 C ATOM 267 O GLU A 21 10.207 6.397 0.632 1.00 0.00 O ATOM 268 CB GLU A 21 9.827 4.874 -2.172 1.00 0.00 C ATOM 269 CG GLU A 21 9.493 6.185 -2.887 1.00 0.00 C ATOM 270 CD GLU A 21 10.725 6.752 -3.597 1.00 0.00 C ATOM 271 OE1 GLU A 21 11.217 6.148 -4.562 1.00 0.00 O ATOM 272 OE2 GLU A 21 11.171 7.861 -3.113 1.00 0.00 O ATOM 0 H GLU A 21 11.787 3.328 -2.071 1.00 0.00 H new ATOM 0 HA GLU A 21 11.538 5.954 -1.508 1.00 0.00 H new ATOM 0 HB2 GLU A 21 10.079 4.109 -2.906 1.00 0.00 H new ATOM 0 HB3 GLU A 21 8.951 4.518 -1.629 1.00 0.00 H new ATOM 0 HG2 GLU A 21 8.697 6.015 -3.612 1.00 0.00 H new ATOM 0 HG3 GLU A 21 9.118 6.911 -2.166 1.00 0.00 H new ATOM 280 N CYS A 22 10.395 4.167 0.955 1.00 0.00 N ATOM 281 CA CYS A 22 9.930 4.215 2.331 1.00 0.00 C ATOM 282 C CYS A 22 10.945 3.478 3.207 1.00 0.00 C ATOM 283 O CYS A 22 11.792 4.104 3.842 1.00 0.00 O ATOM 284 CB CYS A 22 8.523 3.632 2.474 1.00 0.00 C ATOM 285 SG CYS A 22 7.761 3.860 4.122 1.00 0.00 S ATOM 0 H CYS A 22 10.631 3.234 0.617 1.00 0.00 H new ATOM 0 HA CYS A 22 9.856 5.253 2.656 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.877 4.090 1.724 1.00 0.00 H new ATOM 0 HB3 CYS A 22 8.563 2.566 2.252 1.00 0.00 H new ATOM 290 N TYR A 23 10.826 2.158 3.212 1.00 0.00 N ATOM 291 CA TYR A 23 11.723 1.329 4.000 1.00 0.00 C ATOM 292 C TYR A 23 12.952 0.924 3.185 1.00 0.00 C ATOM 293 O TYR A 23 12.897 0.868 1.957 1.00 0.00 O ATOM 294 CB TYR A 23 10.928 0.073 4.360 1.00 0.00 C ATOM 295 CG TYR A 23 10.631 -0.069 5.854 1.00 0.00 C ATOM 296 CD1 TYR A 23 9.602 0.652 6.425 1.00 0.00 C ATOM 297 CD2 TYR A 23 11.393 -0.918 6.631 1.00 0.00 C ATOM 298 CE1 TYR A 23 9.323 0.518 7.831 1.00 0.00 C ATOM 299 CE2 TYR A 23 11.114 -1.052 8.038 1.00 0.00 C ATOM 300 CZ TYR A 23 10.092 -0.327 8.568 1.00 0.00 C ATOM 301 OH TYR A 23 9.829 -0.453 9.896 1.00 0.00 O ATOM 0 H TYR A 23 10.122 1.642 2.683 1.00 0.00 H new ATOM 0 HA TYR A 23 12.072 1.869 4.880 1.00 0.00 H new ATOM 0 HB2 TYR A 23 9.986 0.083 3.812 1.00 0.00 H new ATOM 0 HB3 TYR A 23 11.482 -0.804 4.025 1.00 0.00 H new ATOM 0 HD1 TYR A 23 9.006 1.317 5.817 1.00 0.00 H new ATOM 0 HD2 TYR A 23 12.198 -1.482 6.184 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.521 1.076 8.290 1.00 0.00 H new ATOM 0 HE2 TYR A 23 11.702 -1.713 8.658 1.00 0.00 H new ATOM 0 HH TYR A 23 8.861 -0.413 10.043 1.00 0.00 H new ATOM 311 N PRO A 24 14.062 0.646 3.919 1.00 0.00 N ATOM 312 CA PRO A 24 15.304 0.247 3.278 1.00 0.00 C ATOM 313 C PRO A 24 15.226 -1.198 2.783 1.00 0.00 C ATOM 314 O PRO A 24 16.230 -1.909 2.771 1.00 0.00 O ATOM 315 CB PRO A 24 16.377 0.457 4.334 1.00 0.00 C ATOM 316 CG PRO A 24 15.646 0.520 5.665 1.00 0.00 C ATOM 317 CD PRO A 24 14.165 0.702 5.375 1.00 0.00 C ATOM 0 HA PRO A 24 15.523 0.832 2.385 1.00 0.00 H new ATOM 0 HB2 PRO A 24 17.100 -0.359 4.324 1.00 0.00 H new ATOM 0 HB3 PRO A 24 16.932 1.377 4.149 1.00 0.00 H new ATOM 0 HG2 PRO A 24 15.814 -0.393 6.236 1.00 0.00 H new ATOM 0 HG3 PRO A 24 16.021 1.347 6.268 1.00 0.00 H new ATOM 0 HD2 PRO A 24 13.570 -0.082 5.844 1.00 0.00 H new ATOM 0 HD3 PRO A 24 13.800 1.654 5.761 1.00 0.00 H new ATOM 325 N GLN A 25 14.024 -1.591 2.387 1.00 0.00 N ATOM 326 CA GLN A 25 13.803 -2.939 1.892 1.00 0.00 C ATOM 327 C GLN A 25 14.674 -3.203 0.662 1.00 0.00 C ATOM 328 O GLN A 25 14.932 -4.354 0.316 1.00 0.00 O ATOM 329 CB GLN A 25 12.324 -3.170 1.576 1.00 0.00 C ATOM 330 CG GLN A 25 11.500 -3.281 2.861 1.00 0.00 C ATOM 331 CD GLN A 25 10.034 -2.926 2.604 1.00 0.00 C ATOM 332 OE1 GLN A 25 9.148 -3.764 2.649 1.00 0.00 O ATOM 333 NE2 GLN A 25 9.828 -1.640 2.333 1.00 0.00 N ATOM 0 H GLN A 25 13.193 -0.999 2.399 1.00 0.00 H new ATOM 0 HA GLN A 25 14.089 -3.644 2.673 1.00 0.00 H new ATOM 0 HB2 GLN A 25 11.946 -2.349 0.967 1.00 0.00 H new ATOM 0 HB3 GLN A 25 12.212 -4.081 0.988 1.00 0.00 H new ATOM 0 HG2 GLN A 25 11.569 -4.295 3.255 1.00 0.00 H new ATOM 0 HG3 GLN A 25 11.912 -2.616 3.620 1.00 0.00 H new ATOM 0 HE21 GLN A 25 10.615 -0.991 2.311 1.00 0.00 H new ATOM 0 HE22 GLN A 25 8.883 -1.303 2.147 1.00 0.00 H new ATOM 342 N ASP A 26 15.102 -2.117 0.036 1.00 0.00 N ATOM 343 CA ASP A 26 15.939 -2.216 -1.148 1.00 0.00 C ATOM 344 C ASP A 26 17.194 -3.026 -0.814 1.00 0.00 C ATOM 345 O ASP A 26 17.657 -3.823 -1.628 1.00 0.00 O ATOM 346 CB ASP A 26 16.382 -0.833 -1.627 1.00 0.00 C ATOM 347 CG ASP A 26 17.731 -0.800 -2.350 1.00 0.00 C ATOM 348 OD1 ASP A 26 17.859 -1.281 -3.485 1.00 0.00 O ATOM 349 OD2 ASP A 26 18.690 -0.245 -1.689 1.00 0.00 O ATOM 0 H ASP A 26 14.885 -1.164 0.326 1.00 0.00 H new ATOM 0 HA ASP A 26 15.357 -2.699 -1.933 1.00 0.00 H new ATOM 0 HB2 ASP A 26 15.619 -0.435 -2.296 1.00 0.00 H new ATOM 0 HB3 ASP A 26 16.432 -0.166 -0.767 1.00 0.00 H new ATOM 355 N TRP A 27 17.708 -2.792 0.385 1.00 0.00 N ATOM 356 CA TRP A 27 18.900 -3.490 0.836 1.00 0.00 C ATOM 357 C TRP A 27 18.710 -4.982 0.555 1.00 0.00 C ATOM 358 O TRP A 27 19.677 -5.697 0.300 1.00 0.00 O ATOM 359 CB TRP A 27 19.185 -3.191 2.309 1.00 0.00 C ATOM 360 CG TRP A 27 19.939 -1.880 2.544 1.00 0.00 C ATOM 361 CD1 TRP A 27 19.429 -0.651 2.698 1.00 0.00 C ATOM 362 CD2 TRP A 27 21.370 -1.718 2.645 1.00 0.00 C ATOM 363 NE1 TRP A 27 20.422 0.288 2.890 1.00 0.00 N ATOM 364 CE2 TRP A 27 21.639 -0.382 2.858 1.00 0.00 C ATOM 365 CE3 TRP A 27 22.401 -2.669 2.561 1.00 0.00 C ATOM 366 CZ2 TRP A 27 22.936 0.125 3.003 1.00 0.00 C ATOM 367 CZ3 TRP A 27 23.692 -2.147 2.708 1.00 0.00 C ATOM 368 CH2 TRP A 27 23.980 -0.804 2.922 1.00 0.00 C ATOM 0 H TRP A 27 17.321 -2.130 1.057 1.00 0.00 H new ATOM 0 HA TRP A 27 19.779 -3.143 0.293 1.00 0.00 H new ATOM 0 HB2 TRP A 27 18.240 -3.157 2.852 1.00 0.00 H new ATOM 0 HB3 TRP A 27 19.765 -4.012 2.730 1.00 0.00 H new ATOM 0 HD1 TRP A 27 18.373 -0.424 2.675 1.00 0.00 H new ATOM 0 HE1 TRP A 27 20.287 1.289 3.030 1.00 0.00 H new ATOM 0 HE3 TRP A 27 22.213 -3.720 2.396 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 23.121 1.176 3.168 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 24.522 -2.836 2.651 1.00 0.00 H new ATOM 0 HH2 TRP A 27 25.005 -0.479 3.025 1.00 0.00 H new ATOM 379 N LEU A 28 17.456 -5.407 0.611 1.00 0.00 N ATOM 380 CA LEU A 28 17.127 -6.801 0.365 1.00 0.00 C ATOM 381 C LEU A 28 17.168 -7.072 -1.140 1.00 0.00 C ATOM 382 O LEU A 28 17.021 -6.153 -1.944 1.00 0.00 O ATOM 383 CB LEU A 28 15.790 -7.159 1.019 1.00 0.00 C ATOM 384 CG LEU A 28 15.751 -7.088 2.546 1.00 0.00 C ATOM 385 CD1 LEU A 28 15.161 -5.758 3.019 1.00 0.00 C ATOM 386 CD2 LEU A 28 15.001 -8.287 3.131 1.00 0.00 C ATOM 0 H LEU A 28 16.656 -4.811 0.823 1.00 0.00 H new ATOM 0 HA LEU A 28 17.867 -7.455 0.827 1.00 0.00 H new ATOM 0 HB2 LEU A 28 15.025 -6.491 0.624 1.00 0.00 H new ATOM 0 HB3 LEU A 28 15.518 -8.170 0.715 1.00 0.00 H new ATOM 0 HG LEU A 28 16.775 -7.136 2.916 1.00 0.00 H new ATOM 0 HD11 LEU A 28 15.145 -5.734 4.109 1.00 0.00 H new ATOM 0 HD12 LEU A 28 15.772 -4.936 2.647 1.00 0.00 H new ATOM 0 HD13 LEU A 28 14.145 -5.655 2.639 1.00 0.00 H new ATOM 0 HD21 LEU A 28 14.988 -8.213 4.218 1.00 0.00 H new ATOM 0 HD22 LEU A 28 13.978 -8.295 2.755 1.00 0.00 H new ATOM 0 HD23 LEU A 28 15.503 -9.209 2.837 1.00 0.00 H new ATOM 398 N CYS A 29 17.369 -8.338 -1.475 1.00 0.00 N ATOM 399 CA CYS A 29 17.431 -8.743 -2.869 1.00 0.00 C ATOM 400 C CYS A 29 18.258 -7.706 -3.633 1.00 0.00 C ATOM 401 O CYS A 29 17.704 -6.848 -4.319 1.00 0.00 O ATOM 402 CB CYS A 29 16.035 -8.915 -3.471 1.00 0.00 C ATOM 403 SG CYS A 29 16.013 -9.331 -5.253 1.00 0.00 S ATOM 0 H CYS A 29 17.491 -9.097 -0.805 1.00 0.00 H new ATOM 0 HA CYS A 29 17.911 -9.719 -2.946 1.00 0.00 H new ATOM 0 HB2 CYS A 29 15.512 -9.699 -2.923 1.00 0.00 H new ATOM 0 HB3 CYS A 29 15.474 -7.993 -3.321 1.00 0.00 H new ATOM 408 N ASP A 30 19.570 -7.821 -3.489 1.00 0.00 N ATOM 409 CA ASP A 30 20.479 -6.905 -4.157 1.00 0.00 C ATOM 410 C ASP A 30 21.656 -7.692 -4.735 1.00 0.00 C ATOM 411 O ASP A 30 21.828 -7.756 -5.951 1.00 0.00 O ATOM 412 CB ASP A 30 21.036 -5.870 -3.178 1.00 0.00 C ATOM 413 CG ASP A 30 21.336 -6.403 -1.775 1.00 0.00 C ATOM 414 OD1 ASP A 30 20.535 -7.238 -1.303 1.00 0.00 O ATOM 415 OD2 ASP A 30 22.359 -5.963 -1.208 1.00 0.00 O ATOM 0 H ASP A 30 20.025 -8.534 -2.920 1.00 0.00 H new ATOM 0 HA ASP A 30 19.925 -6.394 -4.944 1.00 0.00 H new ATOM 0 HB2 ASP A 30 21.952 -5.453 -3.596 1.00 0.00 H new ATOM 0 HB3 ASP A 30 20.322 -5.050 -3.094 1.00 0.00 H new ATOM 420 N GLY A 31 22.437 -8.272 -3.835 1.00 0.00 N ATOM 421 CA GLY A 31 23.594 -9.052 -4.240 1.00 0.00 C ATOM 422 C GLY A 31 24.366 -9.561 -3.021 1.00 0.00 C ATOM 423 O GLY A 31 24.934 -10.652 -3.053 1.00 0.00 O ATOM 0 H GLY A 31 22.291 -8.217 -2.827 1.00 0.00 H new ATOM 0 HA2 GLY A 31 23.272 -9.896 -4.850 1.00 0.00 H new ATOM 0 HA3 GLY A 31 24.249 -8.441 -4.861 1.00 0.00 H new ATOM 427 N HIS A 32 24.361 -8.748 -1.976 1.00 0.00 N ATOM 428 CA HIS A 32 25.054 -9.102 -0.749 1.00 0.00 C ATOM 429 C HIS A 32 24.070 -9.073 0.423 1.00 0.00 C ATOM 430 O HIS A 32 23.385 -8.075 0.638 1.00 0.00 O ATOM 431 CB HIS A 32 26.266 -8.195 -0.527 1.00 0.00 C ATOM 432 CG HIS A 32 27.415 -8.868 0.185 1.00 0.00 C ATOM 433 ND1 HIS A 32 27.985 -8.356 1.337 1.00 0.00 N ATOM 434 CD2 HIS A 32 28.093 -10.015 -0.104 1.00 0.00 C ATOM 435 CE1 HIS A 32 28.962 -9.168 1.716 1.00 0.00 C ATOM 436 NE2 HIS A 32 29.028 -10.195 0.821 1.00 0.00 N ATOM 0 H HIS A 32 23.888 -7.845 -1.953 1.00 0.00 H new ATOM 0 HA HIS A 32 25.443 -10.117 -0.828 1.00 0.00 H new ATOM 0 HB2 HIS A 32 26.615 -7.829 -1.493 1.00 0.00 H new ATOM 0 HB3 HIS A 32 25.954 -7.324 0.050 1.00 0.00 H new ATOM 0 HD2 HIS A 32 27.902 -10.667 -0.944 1.00 0.00 H new ATOM 0 HE1 HIS A 32 29.595 -9.039 2.582 1.00 0.00 H new ATOM 0 HE2 HIS A 32 29.687 -10.973 0.857 1.00 0.00 H new ATOM 444 N PRO A 33 24.031 -10.210 1.168 1.00 0.00 N ATOM 445 CA PRO A 33 23.143 -10.325 2.312 1.00 0.00 C ATOM 446 C PRO A 33 23.674 -9.522 3.502 1.00 0.00 C ATOM 447 O PRO A 33 24.854 -9.611 3.837 1.00 0.00 O ATOM 448 CB PRO A 33 23.054 -11.816 2.594 1.00 0.00 C ATOM 449 CG PRO A 33 24.252 -12.443 1.900 1.00 0.00 C ATOM 450 CD PRO A 33 24.828 -11.412 0.943 1.00 0.00 C ATOM 0 HA PRO A 33 22.154 -9.910 2.119 1.00 0.00 H new ATOM 0 HB2 PRO A 33 23.076 -12.013 3.666 1.00 0.00 H new ATOM 0 HB3 PRO A 33 22.121 -12.231 2.213 1.00 0.00 H new ATOM 0 HG2 PRO A 33 25.001 -12.746 2.631 1.00 0.00 H new ATOM 0 HG3 PRO A 33 23.953 -13.341 1.359 1.00 0.00 H new ATOM 0 HD2 PRO A 33 25.884 -11.231 1.145 1.00 0.00 H new ATOM 0 HD3 PRO A 33 24.755 -11.748 -0.091 1.00 0.00 H new ATOM 458 N ASP A 34 22.777 -8.757 4.106 1.00 0.00 N ATOM 459 CA ASP A 34 23.140 -7.939 5.251 1.00 0.00 C ATOM 460 C ASP A 34 22.102 -8.129 6.358 1.00 0.00 C ATOM 461 O ASP A 34 21.858 -7.218 7.148 1.00 0.00 O ATOM 462 CB ASP A 34 23.171 -6.455 4.880 1.00 0.00 C ATOM 463 CG ASP A 34 23.311 -6.165 3.384 1.00 0.00 C ATOM 464 OD1 ASP A 34 24.471 -6.103 2.924 1.00 0.00 O ATOM 465 OD2 ASP A 34 22.254 -6.011 2.735 1.00 0.00 O ATOM 0 H ASP A 34 21.799 -8.686 3.824 1.00 0.00 H new ATOM 0 HA ASP A 34 24.131 -8.247 5.585 1.00 0.00 H new ATOM 0 HB2 ASP A 34 22.256 -5.986 5.241 1.00 0.00 H new ATOM 0 HB3 ASP A 34 24.000 -5.982 5.406 1.00 0.00 H new ATOM 470 N CYS A 35 21.518 -9.318 6.380 1.00 0.00 N ATOM 471 CA CYS A 35 20.511 -9.638 7.378 1.00 0.00 C ATOM 472 C CYS A 35 21.160 -10.515 8.451 1.00 0.00 C ATOM 473 O CYS A 35 22.368 -10.745 8.423 1.00 0.00 O ATOM 474 CB CYS A 35 19.289 -10.313 6.751 1.00 0.00 C ATOM 475 SG CYS A 35 18.090 -9.166 5.979 1.00 0.00 S ATOM 0 H CYS A 35 21.723 -10.071 5.723 1.00 0.00 H new ATOM 0 HA CYS A 35 20.143 -8.720 7.835 1.00 0.00 H new ATOM 0 HB2 CYS A 35 19.630 -11.022 5.996 1.00 0.00 H new ATOM 0 HB3 CYS A 35 18.775 -10.890 7.520 1.00 0.00 H new ATOM 480 N ASP A 36 20.328 -10.982 9.371 1.00 0.00 N ATOM 481 CA ASP A 36 20.806 -11.829 10.451 1.00 0.00 C ATOM 482 C ASP A 36 21.852 -12.803 9.905 1.00 0.00 C ATOM 483 O ASP A 36 22.980 -12.846 10.393 1.00 0.00 O ATOM 484 CB ASP A 36 19.664 -12.649 11.053 1.00 0.00 C ATOM 485 CG ASP A 36 20.018 -13.408 12.333 1.00 0.00 C ATOM 486 OD1 ASP A 36 20.622 -12.849 13.261 1.00 0.00 O ATOM 487 OD2 ASP A 36 19.644 -14.643 12.357 1.00 0.00 O ATOM 0 H ASP A 36 19.326 -10.790 9.391 1.00 0.00 H new ATOM 0 HA ASP A 36 21.233 -11.186 11.221 1.00 0.00 H new ATOM 0 HB2 ASP A 36 18.829 -11.981 11.264 1.00 0.00 H new ATOM 0 HB3 ASP A 36 19.319 -13.365 10.307 1.00 0.00 H new ATOM 493 N ASP A 37 21.440 -13.561 8.899 1.00 0.00 N ATOM 494 CA ASP A 37 22.327 -14.532 8.281 1.00 0.00 C ATOM 495 C ASP A 37 22.525 -14.170 6.808 1.00 0.00 C ATOM 496 O ASP A 37 23.653 -14.146 6.317 1.00 0.00 O ATOM 497 CB ASP A 37 21.733 -15.940 8.347 1.00 0.00 C ATOM 498 CG ASP A 37 22.732 -17.048 8.686 1.00 0.00 C ATOM 499 OD1 ASP A 37 23.880 -17.039 8.216 1.00 0.00 O ATOM 500 OD2 ASP A 37 22.284 -17.962 9.479 1.00 0.00 O ATOM 0 H ASP A 37 20.504 -13.522 8.497 1.00 0.00 H new ATOM 0 HA ASP A 37 23.274 -14.515 8.820 1.00 0.00 H new ATOM 0 HB2 ASP A 37 20.938 -15.948 9.092 1.00 0.00 H new ATOM 0 HB3 ASP A 37 21.272 -16.169 7.386 1.00 0.00 H new ATOM 506 N GLY A 38 21.411 -13.899 6.143 1.00 0.00 N ATOM 507 CA GLY A 38 21.449 -13.540 4.736 1.00 0.00 C ATOM 508 C GLY A 38 20.379 -14.299 3.948 1.00 0.00 C ATOM 509 O GLY A 38 20.686 -15.258 3.243 1.00 0.00 O ATOM 0 H GLY A 38 20.477 -13.921 6.553 1.00 0.00 H new ATOM 0 HA2 GLY A 38 21.294 -12.467 4.626 1.00 0.00 H new ATOM 0 HA3 GLY A 38 22.434 -13.763 4.326 1.00 0.00 H new ATOM 513 N ARG A 39 19.144 -13.839 4.095 1.00 0.00 N ATOM 514 CA ARG A 39 18.027 -14.463 3.406 1.00 0.00 C ATOM 515 C ARG A 39 17.157 -13.398 2.734 1.00 0.00 C ATOM 516 O ARG A 39 16.090 -13.706 2.206 1.00 0.00 O ATOM 517 CB ARG A 39 17.167 -15.277 4.375 1.00 0.00 C ATOM 518 CG ARG A 39 16.844 -14.468 5.633 1.00 0.00 C ATOM 519 CD ARG A 39 16.075 -15.317 6.647 1.00 0.00 C ATOM 520 NE ARG A 39 14.769 -15.722 6.081 1.00 0.00 N ATOM 521 CZ ARG A 39 14.571 -16.851 5.368 1.00 0.00 C ATOM 522 NH1 ARG A 39 15.594 -17.698 5.127 1.00 0.00 N ATOM 523 NH2 ARG A 39 13.361 -17.115 4.909 1.00 0.00 N ATOM 0 H ARG A 39 18.893 -13.042 4.681 1.00 0.00 H new ATOM 0 HA ARG A 39 18.436 -15.134 2.650 1.00 0.00 H new ATOM 0 HB2 ARG A 39 16.242 -15.576 3.883 1.00 0.00 H new ATOM 0 HB3 ARG A 39 17.691 -16.192 4.651 1.00 0.00 H new ATOM 0 HG2 ARG A 39 17.768 -14.105 6.083 1.00 0.00 H new ATOM 0 HG3 ARG A 39 16.254 -13.592 5.365 1.00 0.00 H new ATOM 0 HD2 ARG A 39 16.657 -16.201 6.909 1.00 0.00 H new ATOM 0 HD3 ARG A 39 15.923 -14.751 7.566 1.00 0.00 H new ATOM 0 HE ARG A 39 13.969 -15.110 6.240 1.00 0.00 H new ATOM 0 HH11 ARG A 39 16.526 -17.487 5.485 1.00 0.00 H new ATOM 0 HH12 ARG A 39 15.435 -18.549 4.587 1.00 0.00 H new ATOM 0 HH21 ARG A 39 12.593 -16.470 5.095 1.00 0.00 H new ATOM 0 HH22 ARG A 39 13.195 -17.964 4.368 1.00 0.00 H new ATOM 536 N ASP A 40 17.647 -12.168 2.775 1.00 0.00 N ATOM 537 CA ASP A 40 16.927 -11.056 2.177 1.00 0.00 C ATOM 538 C ASP A 40 17.103 -11.099 0.657 1.00 0.00 C ATOM 539 O ASP A 40 16.554 -10.263 -0.058 1.00 0.00 O ATOM 540 CB ASP A 40 17.469 -9.716 2.677 1.00 0.00 C ATOM 541 CG ASP A 40 18.991 -9.647 2.821 1.00 0.00 C ATOM 542 OD1 ASP A 40 19.511 -10.362 3.705 1.00 0.00 O ATOM 543 OD2 ASP A 40 19.600 -8.880 2.044 1.00 0.00 O ATOM 0 H ASP A 40 18.533 -11.917 3.213 1.00 0.00 H new ATOM 0 HA ASP A 40 15.877 -11.146 2.454 1.00 0.00 H new ATOM 0 HB2 ASP A 40 17.148 -8.933 1.990 1.00 0.00 H new ATOM 0 HB3 ASP A 40 17.017 -9.497 3.644 1.00 0.00 H new ATOM 548 N GLU A 41 17.871 -12.082 0.210 1.00 0.00 N ATOM 549 CA GLU A 41 18.125 -12.245 -1.211 1.00 0.00 C ATOM 550 C GLU A 41 18.221 -13.730 -1.566 1.00 0.00 C ATOM 551 O GLU A 41 18.731 -14.087 -2.627 1.00 0.00 O ATOM 552 CB GLU A 41 19.393 -11.498 -1.630 1.00 0.00 C ATOM 553 CG GLU A 41 20.545 -11.788 -0.665 1.00 0.00 C ATOM 554 CD GLU A 41 21.548 -10.633 -0.646 1.00 0.00 C ATOM 555 OE1 GLU A 41 21.088 -9.485 -0.459 1.00 0.00 O ATOM 556 OE2 GLU A 41 22.751 -10.923 -0.818 1.00 0.00 O ATOM 0 H GLU A 41 18.325 -12.773 0.807 1.00 0.00 H new ATOM 0 HA GLU A 41 17.289 -11.813 -1.762 1.00 0.00 H new ATOM 0 HB2 GLU A 41 19.677 -11.794 -2.640 1.00 0.00 H new ATOM 0 HB3 GLU A 41 19.196 -10.426 -1.655 1.00 0.00 H new ATOM 0 HG2 GLU A 41 20.152 -11.949 0.339 1.00 0.00 H new ATOM 0 HG3 GLU A 41 21.050 -12.708 -0.961 1.00 0.00 H new ATOM 563 N TRP A 42 17.724 -14.556 -0.658 1.00 0.00 N ATOM 564 CA TRP A 42 17.747 -15.995 -0.862 1.00 0.00 C ATOM 565 C TRP A 42 17.158 -16.286 -2.243 1.00 0.00 C ATOM 566 O TRP A 42 17.895 -16.521 -3.199 1.00 0.00 O ATOM 567 CB TRP A 42 17.012 -16.721 0.267 1.00 0.00 C ATOM 568 CG TRP A 42 17.812 -17.861 0.899 1.00 0.00 C ATOM 569 CD1 TRP A 42 17.387 -19.092 1.213 1.00 0.00 C ATOM 570 CD2 TRP A 42 19.203 -17.825 1.283 1.00 0.00 C ATOM 571 NE1 TRP A 42 18.398 -19.850 1.770 1.00 0.00 N ATOM 572 CE2 TRP A 42 19.537 -19.054 1.814 1.00 0.00 C ATOM 573 CE3 TRP A 42 20.147 -16.788 1.186 1.00 0.00 C ATOM 574 CZ2 TRP A 42 20.818 -19.362 2.289 1.00 0.00 C ATOM 575 CZ3 TRP A 42 21.422 -17.111 1.665 1.00 0.00 C ATOM 576 CH2 TRP A 42 21.775 -18.344 2.202 1.00 0.00 C ATOM 0 H TRP A 42 17.303 -14.257 0.221 1.00 0.00 H new ATOM 0 HA TRP A 42 18.769 -16.372 -0.833 1.00 0.00 H new ATOM 0 HB2 TRP A 42 16.754 -15.999 1.042 1.00 0.00 H new ATOM 0 HB3 TRP A 42 16.075 -17.120 -0.121 1.00 0.00 H new ATOM 0 HD1 TRP A 42 16.380 -19.447 1.051 1.00 0.00 H new ATOM 0 HE1 TRP A 42 18.323 -20.816 2.090 1.00 0.00 H new ATOM 0 HE3 TRP A 42 19.907 -15.819 0.774 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 21.055 -20.332 2.700 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 22.185 -16.349 1.614 1.00 0.00 H new ATOM 0 HH2 TRP A 42 22.783 -18.516 2.550 1.00 0.00 H new ATOM 587 N GLY A 43 15.835 -16.260 -2.305 1.00 0.00 N ATOM 588 CA GLY A 43 15.138 -16.519 -3.554 1.00 0.00 C ATOM 589 C GLY A 43 15.184 -15.295 -4.470 1.00 0.00 C ATOM 590 O GLY A 43 14.155 -14.859 -4.983 1.00 0.00 O ATOM 0 H GLY A 43 15.227 -16.063 -1.510 1.00 0.00 H new ATOM 0 HA2 GLY A 43 15.592 -17.372 -4.058 1.00 0.00 H new ATOM 0 HA3 GLY A 43 14.101 -16.785 -3.348 1.00 0.00 H new ATOM 594 N CYS A 44 16.390 -14.774 -4.649 1.00 0.00 N ATOM 595 CA CYS A 44 16.583 -13.608 -5.495 1.00 0.00 C ATOM 596 C CYS A 44 17.834 -13.836 -6.347 1.00 0.00 C ATOM 597 O CYS A 44 17.812 -13.620 -7.557 1.00 0.00 O ATOM 598 CB CYS A 44 16.679 -12.322 -4.672 1.00 0.00 C ATOM 599 SG CYS A 44 17.249 -10.855 -5.606 1.00 0.00 S ATOM 0 H CYS A 44 17.242 -15.138 -4.223 1.00 0.00 H new ATOM 0 HA CYS A 44 15.719 -13.480 -6.147 1.00 0.00 H new ATOM 0 HB2 CYS A 44 15.699 -12.106 -4.246 1.00 0.00 H new ATOM 0 HB3 CYS A 44 17.360 -12.491 -3.837 1.00 0.00 H new