USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 233 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 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -0.296 X(o=-0.3,f=-0.75) USER MOD Single : A 11 MET CE :methyl -120:sc= -0.542 (180deg=-2.28!) USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-2.4!) USER MOD Single : A 13 MET CE :methyl -139:sc= -1.79 (180deg=-4.62!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.127 K(o=-0.13,f=-3!) USER MOD Single : A 22 THR OG1 : rot 112:sc= 1.18 USER MOD Single : A 23 THR OG1 : rot -57:sc= 1.15 USER MOD Single : A 31 SER OG : rot -54:sc= 0.118 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -16.950 4.148 -1.351 1.00 0.00 N ATOM 2 CA SER A 1 -16.772 4.035 -2.822 1.00 0.00 C ATOM 3 C SER A 1 -15.331 3.689 -3.179 1.00 0.00 C ATOM 4 O SER A 1 -14.575 4.536 -3.656 1.00 0.00 O ATOM 5 CB SER A 1 -17.172 5.366 -3.463 1.00 0.00 C ATOM 6 OG SER A 1 -16.946 5.346 -4.863 1.00 0.00 O ATOM 0 H1 SER A 1 -17.940 4.384 -1.138 1.00 0.00 H new ATOM 0 H2 SER A 1 -16.706 3.243 -0.901 1.00 0.00 H new ATOM 0 H3 SER A 1 -16.329 4.896 -0.983 1.00 0.00 H new ATOM 0 HA SER A 1 -17.403 3.231 -3.199 1.00 0.00 H new ATOM 0 HB2 SER A 1 -18.225 5.567 -3.264 1.00 0.00 H new ATOM 0 HB3 SER A 1 -16.601 6.177 -3.011 1.00 0.00 H new ATOM 0 HG SER A 1 -17.211 6.207 -5.249 1.00 0.00 H new ATOM 14 N VAL A 2 -14.953 2.436 -2.944 1.00 0.00 N ATOM 15 CA VAL A 2 -13.605 1.974 -3.238 1.00 0.00 C ATOM 16 C VAL A 2 -13.315 2.039 -4.734 1.00 0.00 C ATOM 17 O VAL A 2 -14.080 1.521 -5.548 1.00 0.00 O ATOM 18 CB VAL A 2 -13.392 0.532 -2.747 1.00 0.00 C ATOM 19 CG1 VAL A 2 -13.216 0.500 -1.236 1.00 0.00 C ATOM 20 CG2 VAL A 2 -14.551 -0.359 -3.173 1.00 0.00 C ATOM 0 H VAL A 2 -15.565 1.722 -2.549 1.00 0.00 H new ATOM 0 HA VAL A 2 -12.919 2.637 -2.711 1.00 0.00 H new ATOM 0 HB VAL A 2 -12.481 0.147 -3.205 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -13.067 -0.529 -0.909 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -12.349 1.099 -0.958 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -14.107 0.907 -0.757 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -14.380 -1.374 -2.815 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -15.479 0.024 -2.749 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -14.625 -0.365 -4.260 1.00 0.00 H new ATOM 30 N GLN A 3 -12.206 2.678 -5.088 1.00 0.00 N ATOM 31 CA GLN A 3 -11.814 2.810 -6.488 1.00 0.00 C ATOM 32 C GLN A 3 -11.611 1.442 -7.129 1.00 0.00 C ATOM 33 O GLN A 3 -11.814 0.410 -6.491 1.00 0.00 O ATOM 34 CB GLN A 3 -10.532 3.636 -6.602 1.00 0.00 C ATOM 35 CG GLN A 3 -10.775 5.136 -6.651 1.00 0.00 C ATOM 36 CD GLN A 3 -10.622 5.795 -5.295 1.00 0.00 C ATOM 37 OE1 GLN A 3 -9.655 5.544 -4.575 1.00 0.00 O ATOM 38 NE2 GLN A 3 -11.579 6.643 -4.938 1.00 0.00 N ATOM 0 H GLN A 3 -11.562 3.113 -4.427 1.00 0.00 H new ATOM 0 HA GLN A 3 -12.617 3.322 -7.018 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -9.887 3.409 -5.753 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -9.994 3.334 -7.501 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -10.076 5.591 -7.353 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -11.778 5.326 -7.032 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -12.363 6.821 -5.566 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -11.531 7.116 -4.036 1.00 0.00 H new ATOM 47 N ILE A 4 -11.210 1.443 -8.396 1.00 0.00 N ATOM 48 CA ILE A 4 -10.979 0.201 -9.124 1.00 0.00 C ATOM 49 C ILE A 4 -9.487 -0.095 -9.250 1.00 0.00 C ATOM 50 O ILE A 4 -9.041 -0.692 -10.229 1.00 0.00 O ATOM 51 CB ILE A 4 -11.615 0.248 -10.530 1.00 0.00 C ATOM 52 CG1 ILE A 4 -11.529 -1.125 -11.204 1.00 0.00 C ATOM 53 CG2 ILE A 4 -10.940 1.311 -11.387 1.00 0.00 C ATOM 54 CD1 ILE A 4 -12.881 -1.756 -11.459 1.00 0.00 C ATOM 0 H ILE A 4 -11.038 2.289 -8.939 1.00 0.00 H new ATOM 0 HA ILE A 4 -11.451 -0.597 -8.551 1.00 0.00 H new ATOM 0 HB ILE A 4 -12.667 0.512 -10.424 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -10.999 -1.024 -12.151 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -10.937 -1.792 -10.578 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -11.402 1.329 -12.374 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -11.055 2.286 -10.914 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -9.880 1.079 -11.486 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -12.745 -2.726 -11.938 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -13.405 -1.889 -10.512 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -13.468 -1.108 -12.111 1.00 0.00 H new ATOM 66 N LEU A 5 -8.720 0.331 -8.252 1.00 0.00 N ATOM 67 CA LEU A 5 -7.278 0.114 -8.251 1.00 0.00 C ATOM 68 C LEU A 5 -6.708 0.230 -6.841 1.00 0.00 C ATOM 69 O LEU A 5 -5.550 0.605 -6.658 1.00 0.00 O ATOM 70 CB LEU A 5 -6.588 1.119 -9.177 1.00 0.00 C ATOM 71 CG LEU A 5 -5.142 0.778 -9.540 1.00 0.00 C ATOM 72 CD1 LEU A 5 -5.096 -0.118 -10.768 1.00 0.00 C ATOM 73 CD2 LEU A 5 -4.337 2.048 -9.773 1.00 0.00 C ATOM 0 H LEU A 5 -9.073 0.828 -7.434 1.00 0.00 H new ATOM 0 HA LEU A 5 -7.090 -0.896 -8.616 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -7.168 1.200 -10.096 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.606 2.100 -8.701 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.696 0.237 -8.705 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.059 -0.350 -11.011 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.636 -1.043 -10.564 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -5.560 0.395 -11.610 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.311 1.786 -10.030 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.782 2.616 -10.590 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -4.341 2.653 -8.866 1.00 0.00 H new ATOM 85 N ARG A 6 -7.530 -0.093 -5.846 1.00 0.00 N ATOM 86 CA ARG A 6 -7.111 -0.024 -4.453 1.00 0.00 C ATOM 87 C ARG A 6 -5.887 -0.904 -4.205 1.00 0.00 C ATOM 88 O ARG A 6 -5.584 -1.799 -4.994 1.00 0.00 O ATOM 89 CB ARG A 6 -8.265 -0.443 -3.535 1.00 0.00 C ATOM 90 CG ARG A 6 -8.490 -1.947 -3.464 1.00 0.00 C ATOM 91 CD ARG A 6 -8.968 -2.508 -4.794 1.00 0.00 C ATOM 92 NE ARG A 6 -10.245 -1.932 -5.207 1.00 0.00 N ATOM 93 CZ ARG A 6 -11.424 -2.316 -4.723 1.00 0.00 C ATOM 94 NH1 ARG A 6 -11.492 -3.277 -3.809 1.00 0.00 N ATOM 95 NH2 ARG A 6 -12.538 -1.740 -5.155 1.00 0.00 N ATOM 0 H ARG A 6 -8.492 -0.405 -5.981 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.836 1.007 -4.228 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.070 -0.068 -2.530 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -9.182 0.034 -3.881 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.562 -2.440 -3.173 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.225 -2.169 -2.690 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.218 -2.312 -5.560 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.068 -3.591 -4.715 1.00 0.00 H new ATOM 0 HE ARG A 6 -10.233 -1.191 -5.908 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.638 -3.724 -3.475 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -12.398 -3.568 -3.441 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -12.491 -1.003 -5.858 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -13.441 -2.034 -4.784 1.00 0.00 H new ATOM 109 N CYS A 7 -5.190 -0.645 -3.104 1.00 0.00 N ATOM 110 CA CYS A 7 -4.004 -1.412 -2.752 1.00 0.00 C ATOM 111 C CYS A 7 -4.356 -2.549 -1.794 1.00 0.00 C ATOM 112 O CYS A 7 -5.334 -2.467 -1.052 1.00 0.00 O ATOM 113 CB CYS A 7 -2.950 -0.501 -2.120 1.00 0.00 C ATOM 114 SG CYS A 7 -2.226 0.712 -3.271 1.00 0.00 S ATOM 0 H CYS A 7 -5.428 0.092 -2.440 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.596 -1.845 -3.666 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.401 0.033 -1.284 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.151 -1.118 -1.710 1.00 0.00 H new ATOM 119 N PRO A 8 -3.558 -3.628 -1.803 1.00 0.00 N ATOM 120 CA PRO A 8 -3.783 -4.790 -0.935 1.00 0.00 C ATOM 121 C PRO A 8 -3.980 -4.401 0.527 1.00 0.00 C ATOM 122 O PRO A 8 -3.935 -3.223 0.882 1.00 0.00 O ATOM 123 CB PRO A 8 -2.501 -5.608 -1.096 1.00 0.00 C ATOM 124 CG PRO A 8 -1.968 -5.229 -2.434 1.00 0.00 C ATOM 125 CD PRO A 8 -2.373 -3.798 -2.663 1.00 0.00 C ATOM 0 HA PRO A 8 -4.690 -5.328 -1.210 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -1.785 -5.379 -0.307 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.705 -6.677 -1.041 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -0.884 -5.335 -2.464 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -2.374 -5.877 -3.211 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.576 -3.107 -2.388 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -2.609 -3.611 -3.711 1.00 0.00 H new ATOM 133 N ASP A 9 -4.198 -5.406 1.369 1.00 0.00 N ATOM 134 CA ASP A 9 -4.402 -5.180 2.795 1.00 0.00 C ATOM 135 C ASP A 9 -3.185 -4.504 3.416 1.00 0.00 C ATOM 136 O ASP A 9 -2.045 -4.877 3.136 1.00 0.00 O ATOM 137 CB ASP A 9 -4.686 -6.501 3.510 1.00 0.00 C ATOM 138 CG ASP A 9 -3.688 -7.583 3.143 1.00 0.00 C ATOM 139 OD1 ASP A 9 -3.806 -8.148 2.035 1.00 0.00 O ATOM 140 OD2 ASP A 9 -2.790 -7.864 3.964 1.00 0.00 O ATOM 0 H ASP A 9 -4.238 -6.386 1.088 1.00 0.00 H new ATOM 0 HA ASP A 9 -5.263 -4.522 2.913 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -4.663 -6.340 4.588 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -5.692 -6.838 3.259 1.00 0.00 H new ATOM 145 N GLY A 10 -3.432 -3.506 4.255 1.00 0.00 N ATOM 146 CA GLY A 10 -2.345 -2.791 4.896 1.00 0.00 C ATOM 147 C GLY A 10 -1.913 -1.568 4.112 1.00 0.00 C ATOM 148 O GLY A 10 -1.074 -0.793 4.572 1.00 0.00 O ATOM 0 H GLY A 10 -4.366 -3.179 4.503 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.654 -2.487 5.896 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.494 -3.461 5.015 1.00 0.00 H new ATOM 152 N MET A 11 -2.482 -1.391 2.922 1.00 0.00 N ATOM 153 CA MET A 11 -2.145 -0.253 2.077 1.00 0.00 C ATOM 154 C MET A 11 -3.332 0.696 1.942 1.00 0.00 C ATOM 155 O MET A 11 -4.449 0.270 1.646 1.00 0.00 O ATOM 156 CB MET A 11 -1.703 -0.736 0.695 1.00 0.00 C ATOM 157 CG MET A 11 -0.564 -1.742 0.737 1.00 0.00 C ATOM 158 SD MET A 11 0.265 -1.919 -0.854 1.00 0.00 S ATOM 159 CE MET A 11 1.647 -2.964 -0.403 1.00 0.00 C ATOM 0 H MET A 11 -3.178 -2.021 2.523 1.00 0.00 H new ATOM 0 HA MET A 11 -1.324 0.288 2.547 1.00 0.00 H new ATOM 0 HB2 MET A 11 -2.556 -1.186 0.187 1.00 0.00 H new ATOM 0 HB3 MET A 11 -1.395 0.124 0.100 1.00 0.00 H new ATOM 0 HG2 MET A 11 0.162 -1.432 1.488 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.952 -2.711 1.050 1.00 0.00 H new ATOM 0 HE1 MET A 11 2.581 -2.447 -0.624 1.00 0.00 H new ATOM 0 HE2 MET A 11 1.600 -3.190 0.662 1.00 0.00 H new ATOM 0 HE3 MET A 11 1.603 -3.892 -0.973 1.00 0.00 H new ATOM 169 N GLN A 12 -3.082 1.982 2.164 1.00 0.00 N ATOM 170 CA GLN A 12 -4.133 2.990 2.068 1.00 0.00 C ATOM 171 C GLN A 12 -3.927 3.881 0.847 1.00 0.00 C ATOM 172 O GLN A 12 -3.235 4.896 0.918 1.00 0.00 O ATOM 173 CB GLN A 12 -4.167 3.842 3.338 1.00 0.00 C ATOM 174 CG GLN A 12 -5.094 3.298 4.412 1.00 0.00 C ATOM 175 CD GLN A 12 -4.384 2.374 5.381 1.00 0.00 C ATOM 176 OE1 GLN A 12 -3.911 1.303 5.003 1.00 0.00 O ATOM 177 NE2 GLN A 12 -4.305 2.787 6.642 1.00 0.00 N ATOM 0 H GLN A 12 -2.164 2.351 2.411 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.087 2.474 1.958 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -3.158 3.914 3.744 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -4.480 4.853 3.078 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.532 4.130 4.964 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -5.916 2.761 3.939 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -4.711 3.683 6.912 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -3.838 2.208 7.340 1.00 0.00 H new ATOM 186 N MET A 13 -4.533 3.496 -0.270 1.00 0.00 N ATOM 187 CA MET A 13 -4.416 4.262 -1.506 1.00 0.00 C ATOM 188 C MET A 13 -5.472 5.361 -1.566 1.00 0.00 C ATOM 189 O MET A 13 -6.514 5.268 -0.918 1.00 0.00 O ATOM 190 CB MET A 13 -4.553 3.341 -2.719 1.00 0.00 C ATOM 191 CG MET A 13 -3.809 3.838 -3.948 1.00 0.00 C ATOM 192 SD MET A 13 -4.171 2.863 -5.421 1.00 0.00 S ATOM 193 CE MET A 13 -2.527 2.655 -6.103 1.00 0.00 C ATOM 0 H MET A 13 -5.110 2.658 -0.346 1.00 0.00 H new ATOM 0 HA MET A 13 -3.430 4.727 -1.523 1.00 0.00 H new ATOM 0 HB2 MET A 13 -4.182 2.350 -2.456 1.00 0.00 H new ATOM 0 HB3 MET A 13 -5.609 3.231 -2.964 1.00 0.00 H new ATOM 0 HG2 MET A 13 -4.074 4.879 -4.132 1.00 0.00 H new ATOM 0 HG3 MET A 13 -2.737 3.812 -3.754 1.00 0.00 H new ATOM 0 HE1 MET A 13 -2.565 2.770 -7.186 1.00 0.00 H new ATOM 0 HE2 MET A 13 -1.860 3.407 -5.681 1.00 0.00 H new ATOM 0 HE3 MET A 13 -2.154 1.661 -5.857 1.00 0.00 H new ATOM 203 N LEU A 14 -5.196 6.402 -2.346 1.00 0.00 N ATOM 204 CA LEU A 14 -6.125 7.517 -2.486 1.00 0.00 C ATOM 205 C LEU A 14 -6.622 7.633 -3.924 1.00 0.00 C ATOM 206 O LEU A 14 -6.013 7.094 -4.848 1.00 0.00 O ATOM 207 CB LEU A 14 -5.456 8.825 -2.058 1.00 0.00 C ATOM 208 CG LEU A 14 -3.974 8.949 -2.422 1.00 0.00 C ATOM 209 CD1 LEU A 14 -3.583 10.411 -2.578 1.00 0.00 C ATOM 210 CD2 LEU A 14 -3.109 8.272 -1.368 1.00 0.00 C ATOM 0 H LEU A 14 -4.338 6.496 -2.890 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.981 7.327 -1.838 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.996 9.656 -2.512 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.558 8.930 -0.978 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.810 8.447 -3.376 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.526 10.479 -2.837 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.180 10.865 -3.369 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.762 10.937 -1.640 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.059 8.369 -1.642 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.277 8.745 -0.401 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.371 7.216 -1.306 1.00 0.00 H new ATOM 222 N ARG A 15 -7.735 8.339 -4.103 1.00 0.00 N ATOM 223 CA ARG A 15 -8.317 8.527 -5.428 1.00 0.00 C ATOM 224 C ARG A 15 -7.303 9.142 -6.388 1.00 0.00 C ATOM 225 O ARG A 15 -7.341 8.888 -7.592 1.00 0.00 O ATOM 226 CB ARG A 15 -9.557 9.417 -5.340 1.00 0.00 C ATOM 227 CG ARG A 15 -10.382 9.438 -6.617 1.00 0.00 C ATOM 228 CD ARG A 15 -11.713 10.143 -6.411 1.00 0.00 C ATOM 229 NE ARG A 15 -11.682 11.524 -6.886 1.00 0.00 N ATOM 230 CZ ARG A 15 -11.599 11.865 -8.170 1.00 0.00 C ATOM 231 NH1 ARG A 15 -11.536 10.929 -9.110 1.00 0.00 N ATOM 232 NH2 ARG A 15 -11.578 13.146 -8.515 1.00 0.00 N ATOM 0 H ARG A 15 -8.251 8.790 -3.348 1.00 0.00 H new ATOM 0 HA ARG A 15 -8.605 7.549 -5.812 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -10.184 9.072 -4.518 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -9.248 10.434 -5.100 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -9.821 9.941 -7.405 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -10.559 8.416 -6.954 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -12.497 9.597 -6.936 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -11.970 10.130 -5.352 1.00 0.00 H new ATOM 0 HE ARG A 15 -11.727 12.271 -6.193 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -11.551 9.943 -8.850 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -11.473 11.196 -10.092 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -11.625 13.868 -7.797 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -11.514 13.408 -9.499 1.00 0.00 H new ATOM 246 N SER A 16 -6.397 9.949 -5.846 1.00 0.00 N ATOM 247 CA SER A 16 -5.373 10.599 -6.654 1.00 0.00 C ATOM 248 C SER A 16 -4.496 9.562 -7.349 1.00 0.00 C ATOM 249 O SER A 16 -4.042 9.774 -8.475 1.00 0.00 O ATOM 250 CB SER A 16 -4.510 11.514 -5.784 1.00 0.00 C ATOM 251 OG SER A 16 -4.990 12.848 -5.817 1.00 0.00 O ATOM 0 H SER A 16 -6.351 10.168 -4.851 1.00 0.00 H new ATOM 0 HA SER A 16 -5.871 11.200 -7.415 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.509 11.150 -4.757 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.478 11.486 -6.133 1.00 0.00 H new ATOM 0 HG SER A 16 -4.423 13.414 -5.252 1.00 0.00 H new ATOM 257 N GLY A 17 -4.260 8.443 -6.673 1.00 0.00 N ATOM 258 CA GLY A 17 -3.437 7.392 -7.242 1.00 0.00 C ATOM 259 C GLY A 17 -2.355 6.923 -6.292 1.00 0.00 C ATOM 260 O GLY A 17 -1.908 5.779 -6.366 1.00 0.00 O ATOM 0 H GLY A 17 -4.624 8.245 -5.741 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.069 6.547 -7.513 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.977 7.753 -8.162 1.00 0.00 H new ATOM 264 N GLN A 18 -1.931 7.809 -5.397 1.00 0.00 N ATOM 265 CA GLN A 18 -0.894 7.479 -4.426 1.00 0.00 C ATOM 266 C GLN A 18 -1.314 6.295 -3.562 1.00 0.00 C ATOM 267 O GLN A 18 -2.490 6.142 -3.230 1.00 0.00 O ATOM 268 CB GLN A 18 -0.589 8.689 -3.542 1.00 0.00 C ATOM 269 CG GLN A 18 0.226 9.764 -4.239 1.00 0.00 C ATOM 270 CD GLN A 18 0.507 10.956 -3.344 1.00 0.00 C ATOM 271 OE1 GLN A 18 -0.232 11.225 -2.398 1.00 0.00 O ATOM 272 NE2 GLN A 18 1.582 11.677 -3.640 1.00 0.00 N ATOM 0 H GLN A 18 -2.289 8.761 -5.324 1.00 0.00 H new ATOM 0 HA GLN A 18 0.007 7.203 -4.974 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -1.528 9.123 -3.199 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.050 8.354 -2.656 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.171 9.337 -4.576 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -0.308 10.100 -5.128 1.00 0.00 H new ATOM 0 HE21 GLN A 18 2.167 11.418 -4.434 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.823 12.490 -3.073 1.00 0.00 H new ATOM 281 N CYS A 19 -0.346 5.461 -3.202 1.00 0.00 N ATOM 282 CA CYS A 19 -0.612 4.289 -2.376 1.00 0.00 C ATOM 283 C CYS A 19 0.169 4.358 -1.067 1.00 0.00 C ATOM 284 O CYS A 19 1.398 4.274 -1.061 1.00 0.00 O ATOM 285 CB CYS A 19 -0.249 3.011 -3.134 1.00 0.00 C ATOM 286 SG CYS A 19 -0.652 1.476 -2.240 1.00 0.00 S ATOM 0 H CYS A 19 0.632 5.575 -3.469 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.677 4.274 -2.143 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.770 3.009 -4.091 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.819 3.022 -3.352 1.00 0.00 H new ATOM 291 N VAL A 20 -0.552 4.509 0.040 1.00 0.00 N ATOM 292 CA VAL A 20 0.075 4.587 1.354 1.00 0.00 C ATOM 293 C VAL A 20 0.323 3.193 1.923 1.00 0.00 C ATOM 294 O VAL A 20 -0.146 2.862 3.012 1.00 0.00 O ATOM 295 CB VAL A 20 -0.791 5.393 2.344 1.00 0.00 C ATOM 296 CG1 VAL A 20 -0.052 5.599 3.657 1.00 0.00 C ATOM 297 CG2 VAL A 20 -1.196 6.729 1.736 1.00 0.00 C ATOM 0 H VAL A 20 -1.569 4.580 0.053 1.00 0.00 H new ATOM 0 HA VAL A 20 1.029 5.098 1.224 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.698 4.824 2.550 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.679 6.170 4.342 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.181 4.630 4.099 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.873 6.145 3.472 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.806 7.283 2.449 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.303 7.306 1.498 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.770 6.555 0.825 1.00 0.00 H new ATOM 307 N ALA A 21 1.064 2.382 1.177 1.00 0.00 N ATOM 308 CA ALA A 21 1.375 1.023 1.604 1.00 0.00 C ATOM 309 C ALA A 21 2.200 1.026 2.885 1.00 0.00 C ATOM 310 O ALA A 21 3.239 1.682 2.965 1.00 0.00 O ATOM 311 CB ALA A 21 2.114 0.280 0.501 1.00 0.00 C ATOM 0 H ALA A 21 1.461 2.642 0.274 1.00 0.00 H new ATOM 0 HA ALA A 21 0.436 0.509 1.808 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.340 -0.733 0.833 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.489 0.239 -0.391 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.043 0.802 0.270 1.00 0.00 H new ATOM 317 N THR A 22 1.733 0.286 3.888 1.00 0.00 N ATOM 318 CA THR A 22 2.432 0.203 5.166 1.00 0.00 C ATOM 319 C THR A 22 3.433 -0.951 5.175 1.00 0.00 C ATOM 320 O THR A 22 3.751 -1.501 6.229 1.00 0.00 O ATOM 321 CB THR A 22 1.431 0.036 6.309 1.00 0.00 C ATOM 322 OG1 THR A 22 0.232 0.735 6.032 1.00 0.00 O ATOM 323 CG2 THR A 22 1.954 0.533 7.640 1.00 0.00 C ATOM 0 H THR A 22 0.875 -0.263 3.840 1.00 0.00 H new ATOM 0 HA THR A 22 2.983 1.133 5.307 1.00 0.00 H new ATOM 0 HB THR A 22 1.255 -1.037 6.383 1.00 0.00 H new ATOM 0 HG1 THR A 22 -0.496 0.094 5.895 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.194 0.385 8.408 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.853 -0.022 7.908 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.191 1.594 7.564 1.00 0.00 H new ATOM 331 N THR A 23 3.926 -1.310 3.995 1.00 0.00 N ATOM 332 CA THR A 23 4.893 -2.395 3.863 1.00 0.00 C ATOM 333 C THR A 23 5.646 -2.288 2.541 1.00 0.00 C ATOM 334 O THR A 23 5.976 -3.297 1.920 1.00 0.00 O ATOM 335 CB THR A 23 4.188 -3.748 3.956 1.00 0.00 C ATOM 336 OG1 THR A 23 5.109 -4.807 3.762 1.00 0.00 O ATOM 337 CG2 THR A 23 3.076 -3.916 2.943 1.00 0.00 C ATOM 0 H THR A 23 3.671 -0.864 3.113 1.00 0.00 H new ATOM 0 HA THR A 23 5.611 -2.313 4.679 1.00 0.00 H new ATOM 0 HB THR A 23 3.754 -3.779 4.955 1.00 0.00 H new ATOM 0 HG1 THR A 23 5.550 -4.702 2.893 1.00 0.00 H new ATOM 0 HG21 THR A 23 2.618 -4.898 3.064 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.323 -3.143 3.098 1.00 0.00 H new ATOM 0 HG23 THR A 23 3.485 -3.828 1.936 1.00 0.00 H new ATOM 345 N GLU A 24 5.907 -1.056 2.115 1.00 0.00 N ATOM 346 CA GLU A 24 6.615 -0.811 0.863 1.00 0.00 C ATOM 347 C GLU A 24 7.967 -1.525 0.840 1.00 0.00 C ATOM 348 O GLU A 24 8.210 -2.378 -0.012 1.00 0.00 O ATOM 349 CB GLU A 24 6.813 0.694 0.654 1.00 0.00 C ATOM 350 CG GLU A 24 5.917 1.280 -0.424 1.00 0.00 C ATOM 351 CD GLU A 24 5.729 2.777 -0.274 1.00 0.00 C ATOM 352 OE1 GLU A 24 6.729 3.516 -0.394 1.00 0.00 O ATOM 353 OE2 GLU A 24 4.582 3.212 -0.039 1.00 0.00 O ATOM 0 H GLU A 24 5.638 -0.211 2.619 1.00 0.00 H new ATOM 0 HA GLU A 24 6.008 -1.210 0.051 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.622 1.211 1.594 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.854 0.882 0.392 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.346 1.068 -1.403 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.944 0.790 -0.389 1.00 0.00 H new ATOM 360 N PRO A 25 8.867 -1.183 1.780 1.00 0.00 N ATOM 361 CA PRO A 25 10.198 -1.796 1.855 1.00 0.00 C ATOM 362 C PRO A 25 10.144 -3.250 2.323 1.00 0.00 C ATOM 363 O PRO A 25 9.834 -3.524 3.482 1.00 0.00 O ATOM 364 CB PRO A 25 10.926 -0.933 2.887 1.00 0.00 C ATOM 365 CG PRO A 25 9.844 -0.369 3.741 1.00 0.00 C ATOM 366 CD PRO A 25 8.661 -0.172 2.834 1.00 0.00 C ATOM 0 HA PRO A 25 10.687 -1.828 0.881 1.00 0.00 H new ATOM 0 HB2 PRO A 25 11.626 -1.526 3.475 1.00 0.00 H new ATOM 0 HB3 PRO A 25 11.503 -0.143 2.406 1.00 0.00 H new ATOM 0 HG2 PRO A 25 9.600 -1.046 4.559 1.00 0.00 H new ATOM 0 HG3 PRO A 25 10.153 0.575 4.190 1.00 0.00 H new ATOM 0 HD2 PRO A 25 7.720 -0.327 3.361 1.00 0.00 H new ATOM 0 HD3 PRO A 25 8.633 0.837 2.423 1.00 0.00 H new ATOM 374 N PRO A 26 10.451 -4.207 1.426 1.00 0.00 N ATOM 375 CA PRO A 26 10.437 -5.632 1.761 1.00 0.00 C ATOM 376 C PRO A 26 11.673 -6.051 2.549 1.00 0.00 C ATOM 377 O PRO A 26 12.801 -5.748 2.159 1.00 0.00 O ATOM 378 CB PRO A 26 10.421 -6.307 0.391 1.00 0.00 C ATOM 379 CG PRO A 26 11.143 -5.357 -0.500 1.00 0.00 C ATOM 380 CD PRO A 26 10.835 -3.976 0.019 1.00 0.00 C ATOM 0 HA PRO A 26 9.592 -5.900 2.396 1.00 0.00 H new ATOM 0 HB2 PRO A 26 10.916 -7.278 0.421 1.00 0.00 H new ATOM 0 HB3 PRO A 26 9.402 -6.479 0.045 1.00 0.00 H new ATOM 0 HG2 PRO A 26 12.216 -5.548 -0.485 1.00 0.00 H new ATOM 0 HG3 PRO A 26 10.814 -5.467 -1.534 1.00 0.00 H new ATOM 0 HD2 PRO A 26 11.701 -3.318 -0.057 1.00 0.00 H new ATOM 0 HD3 PRO A 26 10.028 -3.508 -0.544 1.00 0.00 H new ATOM 388 N PHE A 27 11.455 -6.748 3.659 1.00 0.00 N ATOM 389 CA PHE A 27 12.555 -7.204 4.499 1.00 0.00 C ATOM 390 C PHE A 27 12.151 -8.431 5.311 1.00 0.00 C ATOM 391 O PHE A 27 11.526 -8.312 6.365 1.00 0.00 O ATOM 392 CB PHE A 27 13.005 -6.080 5.436 1.00 0.00 C ATOM 393 CG PHE A 27 14.435 -5.666 5.232 1.00 0.00 C ATOM 394 CD1 PHE A 27 14.770 -4.744 4.253 1.00 0.00 C ATOM 395 CD2 PHE A 27 15.444 -6.198 6.020 1.00 0.00 C ATOM 396 CE1 PHE A 27 16.084 -4.362 4.063 1.00 0.00 C ATOM 397 CE2 PHE A 27 16.759 -5.819 5.834 1.00 0.00 C ATOM 398 CZ PHE A 27 17.080 -4.899 4.854 1.00 0.00 C ATOM 0 H PHE A 27 10.529 -7.009 3.997 1.00 0.00 H new ATOM 0 HA PHE A 27 13.385 -7.482 3.850 1.00 0.00 H new ATOM 0 HB2 PHE A 27 12.360 -5.214 5.288 1.00 0.00 H new ATOM 0 HB3 PHE A 27 12.872 -6.403 6.468 1.00 0.00 H new ATOM 0 HD1 PHE A 27 13.995 -4.319 3.632 1.00 0.00 H new ATOM 0 HD2 PHE A 27 15.199 -6.917 6.788 1.00 0.00 H new ATOM 0 HE1 PHE A 27 16.332 -3.643 3.296 1.00 0.00 H new ATOM 0 HE2 PHE A 27 17.536 -6.241 6.454 1.00 0.00 H new ATOM 0 HZ PHE A 27 18.108 -4.601 4.707 1.00 0.00 H new ATOM 408 N ASP A 28 12.513 -9.609 4.812 1.00 0.00 N ATOM 409 CA ASP A 28 12.190 -10.858 5.493 1.00 0.00 C ATOM 410 C ASP A 28 12.834 -10.905 6.877 1.00 0.00 C ATOM 411 O ASP A 28 12.156 -11.148 7.876 1.00 0.00 O ATOM 412 CB ASP A 28 12.652 -12.054 4.658 1.00 0.00 C ATOM 413 CG ASP A 28 11.506 -12.733 3.935 1.00 0.00 C ATOM 414 OD1 ASP A 28 10.580 -13.220 4.619 1.00 0.00 O ATOM 415 OD2 ASP A 28 11.532 -12.778 2.688 1.00 0.00 O ATOM 0 H ASP A 28 13.029 -9.725 3.940 1.00 0.00 H new ATOM 0 HA ASP A 28 11.108 -10.908 5.615 1.00 0.00 H new ATOM 0 HB2 ASP A 28 13.391 -11.721 3.929 1.00 0.00 H new ATOM 0 HB3 ASP A 28 13.147 -12.776 5.307 1.00 0.00 H new ATOM 420 N PRO A 29 14.156 -10.670 6.956 1.00 0.00 N ATOM 421 CA PRO A 29 14.887 -10.687 8.229 1.00 0.00 C ATOM 422 C PRO A 29 14.247 -9.778 9.274 1.00 0.00 C ATOM 423 O PRO A 29 14.590 -8.601 9.380 1.00 0.00 O ATOM 424 CB PRO A 29 16.276 -10.169 7.851 1.00 0.00 C ATOM 425 CG PRO A 29 16.420 -10.488 6.404 1.00 0.00 C ATOM 426 CD PRO A 29 15.042 -10.370 5.814 1.00 0.00 C ATOM 0 HA PRO A 29 14.897 -11.680 8.679 1.00 0.00 H new ATOM 0 HB2 PRO A 29 16.361 -9.097 8.030 1.00 0.00 H new ATOM 0 HB3 PRO A 29 17.053 -10.653 8.442 1.00 0.00 H new ATOM 0 HG2 PRO A 29 17.112 -9.799 5.920 1.00 0.00 H new ATOM 0 HG3 PRO A 29 16.820 -11.492 6.264 1.00 0.00 H new ATOM 0 HD2 PRO A 29 14.860 -9.372 5.415 1.00 0.00 H new ATOM 0 HD3 PRO A 29 14.894 -11.073 4.994 1.00 0.00 H new ATOM 434 N ASP A 30 13.318 -10.334 10.045 1.00 0.00 N ATOM 435 CA ASP A 30 12.633 -9.573 11.082 1.00 0.00 C ATOM 436 C ASP A 30 13.252 -9.839 12.450 1.00 0.00 C ATOM 437 O ASP A 30 12.550 -9.892 13.461 1.00 0.00 O ATOM 438 CB ASP A 30 11.145 -9.929 11.104 1.00 0.00 C ATOM 439 CG ASP A 30 10.266 -8.724 11.374 1.00 0.00 C ATOM 440 OD1 ASP A 30 10.472 -7.679 10.719 1.00 0.00 O ATOM 441 OD2 ASP A 30 9.373 -8.822 12.241 1.00 0.00 O ATOM 0 H ASP A 30 13.023 -11.308 9.971 1.00 0.00 H new ATOM 0 HA ASP A 30 12.743 -8.513 10.854 1.00 0.00 H new ATOM 0 HB2 ASP A 30 10.866 -10.372 10.148 1.00 0.00 H new ATOM 0 HB3 ASP A 30 10.966 -10.684 11.869 1.00 0.00 H new ATOM 446 N SER A 31 14.570 -10.006 12.474 1.00 0.00 N ATOM 447 CA SER A 31 15.284 -10.266 13.719 1.00 0.00 C ATOM 448 C SER A 31 16.778 -10.002 13.556 1.00 0.00 C ATOM 449 O SER A 31 17.609 -10.702 14.134 1.00 0.00 O ATOM 450 CB SER A 31 15.057 -11.710 14.169 1.00 0.00 C ATOM 451 OG SER A 31 15.383 -11.876 15.539 1.00 0.00 O ATOM 0 H SER A 31 15.165 -9.966 11.647 1.00 0.00 H new ATOM 0 HA SER A 31 14.895 -9.589 14.479 1.00 0.00 H new ATOM 0 HB2 SER A 31 14.015 -11.986 14.004 1.00 0.00 H new ATOM 0 HB3 SER A 31 15.665 -12.382 13.564 1.00 0.00 H new ATOM 0 HG SER A 31 16.295 -11.555 15.700 1.00 0.00 H new ATOM 457 N TYR A 32 17.111 -8.987 12.766 1.00 0.00 N ATOM 458 CA TYR A 32 18.505 -8.629 12.527 1.00 0.00 C ATOM 459 C TYR A 32 19.279 -9.808 11.943 1.00 0.00 C ATOM 460 O TYR A 32 19.796 -10.624 12.734 1.00 0.00 O ATOM 461 CB TYR A 32 19.160 -8.164 13.829 1.00 0.00 C ATOM 462 CG TYR A 32 20.624 -7.812 13.682 1.00 0.00 C ATOM 463 CD1 TYR A 32 21.044 -6.883 12.738 1.00 0.00 C ATOM 464 CD2 TYR A 32 21.585 -8.408 14.489 1.00 0.00 C ATOM 465 CE1 TYR A 32 22.381 -6.560 12.601 1.00 0.00 C ATOM 466 CE2 TYR A 32 22.924 -8.089 14.360 1.00 0.00 C ATOM 467 CZ TYR A 32 23.316 -7.164 13.415 1.00 0.00 C ATOM 468 OH TYR A 32 24.647 -6.844 13.281 1.00 0.00 O ATOM 469 OXT TYR A 32 19.358 -9.905 10.699 1.00 0.00 O ATOM 0 H TYR A 32 16.435 -8.398 12.280 1.00 0.00 H new ATOM 0 HA TYR A 32 18.528 -7.813 11.804 1.00 0.00 H new ATOM 0 HB2 TYR A 32 18.622 -7.294 14.205 1.00 0.00 H new ATOM 0 HB3 TYR A 32 19.058 -8.950 14.577 1.00 0.00 H new ATOM 0 HD1 TYR A 32 20.314 -6.406 12.101 1.00 0.00 H new ATOM 0 HD2 TYR A 32 21.281 -9.133 15.230 1.00 0.00 H new ATOM 0 HE1 TYR A 32 22.692 -5.838 11.860 1.00 0.00 H new ATOM 0 HE2 TYR A 32 23.659 -8.561 14.995 1.00 0.00 H new ATOM 0 HH TYR A 32 25.174 -7.356 13.930 1.00 0.00 H new TER 479 TYR A 32