USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 257 hydrogens (2 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 11 ASN : amide:sc= -0.857! C(o=0.31!,f=-3.8!) USER MOD Set 1.2: A 14 SER OG : rot 95:sc= 1.17 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 HIS : no HD1:sc= -0.0481 X(o=-0.048,f=0.0034) USER MOD Single : A 7 ASN : amide:sc= -4.8! K(o=-4.8!,f=-1.9) USER MOD Single : A 20 SER OG : rot -82:sc= 0.135 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 159:sc= -0.533! USER MOD Single : A 32 SER OG : rot -97:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.382 -6.794 10.597 1.00 0.00 N ATOM 2 CA GLY A 1 6.725 -7.436 10.641 1.00 0.00 C ATOM 3 C GLY A 1 7.300 -7.498 9.227 1.00 0.00 C ATOM 4 O GLY A 1 7.882 -6.548 8.744 1.00 0.00 O ATOM 0 H1 GLY A 1 4.987 -6.750 11.558 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.470 -5.831 10.214 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.750 -7.352 9.988 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.391 -6.870 11.292 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.648 -8.440 11.059 1.00 0.00 H new ATOM 9 N GLY A 2 7.137 -8.605 8.552 1.00 0.00 N ATOM 10 CA GLY A 2 7.674 -8.717 7.164 1.00 0.00 C ATOM 11 C GLY A 2 7.264 -7.486 6.372 1.00 0.00 C ATOM 12 O GLY A 2 8.093 -6.736 5.897 1.00 0.00 O ATOM 0 H GLY A 2 6.657 -9.435 8.901 1.00 0.00 H new ATOM 0 HA2 GLY A 2 8.760 -8.805 7.187 1.00 0.00 H new ATOM 0 HA3 GLY A 2 7.291 -9.618 6.684 1.00 0.00 H new ATOM 16 N CYS A 3 5.990 -7.267 6.229 1.00 0.00 N ATOM 17 CA CYS A 3 5.527 -6.078 5.474 1.00 0.00 C ATOM 18 C CYS A 3 4.369 -5.434 6.193 1.00 0.00 C ATOM 19 O CYS A 3 4.219 -5.500 7.397 1.00 0.00 O ATOM 20 CB CYS A 3 5.046 -6.477 4.074 1.00 0.00 C ATOM 21 SG CYS A 3 3.315 -7.026 4.129 1.00 0.00 S ATOM 0 H CYS A 3 5.250 -7.861 6.603 1.00 0.00 H new ATOM 0 HA CYS A 3 6.365 -5.386 5.394 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.144 -5.630 3.394 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.675 -7.276 3.681 1.00 0.00 H new ATOM 26 N LEU A 4 3.548 -4.815 5.422 1.00 0.00 N ATOM 27 CA LEU A 4 2.367 -4.141 5.943 1.00 0.00 C ATOM 28 C LEU A 4 1.224 -5.158 6.019 1.00 0.00 C ATOM 29 O LEU A 4 0.962 -5.861 5.064 1.00 0.00 O ATOM 30 CB LEU A 4 1.988 -3.042 4.945 1.00 0.00 C ATOM 31 CG LEU A 4 2.280 -1.608 5.471 1.00 0.00 C ATOM 32 CD1 LEU A 4 0.981 -0.833 5.642 1.00 0.00 C ATOM 33 CD2 LEU A 4 3.020 -1.608 6.814 1.00 0.00 C ATOM 0 H LEU A 4 3.658 -4.750 4.410 1.00 0.00 H new ATOM 0 HA LEU A 4 2.555 -3.720 6.931 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.536 -3.200 4.016 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.927 -3.126 4.708 1.00 0.00 H new ATOM 0 HG LEU A 4 2.920 -1.135 4.726 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.201 0.169 6.011 1.00 0.00 H new ATOM 0 HD12 LEU A 4 0.470 -0.762 4.682 1.00 0.00 H new ATOM 0 HD13 LEU A 4 0.340 -1.350 6.356 1.00 0.00 H new ATOM 0 HD21 LEU A 4 3.197 -0.581 7.132 1.00 0.00 H new ATOM 0 HD22 LEU A 4 2.416 -2.121 7.562 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.974 -2.123 6.704 1.00 0.00 H new ATOM 45 N PRO A 5 0.542 -5.242 7.132 1.00 0.00 N ATOM 46 CA PRO A 5 -0.588 -6.203 7.291 1.00 0.00 C ATOM 47 C PRO A 5 -1.663 -6.026 6.213 1.00 0.00 C ATOM 48 O PRO A 5 -1.940 -4.932 5.756 1.00 0.00 O ATOM 49 CB PRO A 5 -1.171 -5.870 8.666 1.00 0.00 C ATOM 50 CG PRO A 5 -0.072 -5.185 9.409 1.00 0.00 C ATOM 51 CD PRO A 5 0.767 -4.455 8.359 1.00 0.00 C ATOM 0 HA PRO A 5 -0.245 -7.234 7.198 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -2.045 -5.225 8.576 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -1.493 -6.773 9.185 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.475 -4.484 10.140 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.534 -5.906 9.958 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.446 -3.420 8.237 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.822 -4.431 8.633 1.00 0.00 H new ATOM 59 N HIS A 6 -2.259 -7.111 5.807 1.00 0.00 N ATOM 60 CA HIS A 6 -3.315 -7.068 4.757 1.00 0.00 C ATOM 61 C HIS A 6 -4.419 -6.076 5.145 1.00 0.00 C ATOM 62 O HIS A 6 -4.971 -6.136 6.224 1.00 0.00 O ATOM 63 CB HIS A 6 -3.904 -8.478 4.629 1.00 0.00 C ATOM 64 CG HIS A 6 -5.040 -8.500 3.644 1.00 0.00 C ATOM 65 ND1 HIS A 6 -6.222 -9.182 3.903 1.00 0.00 N ATOM 66 CD2 HIS A 6 -5.181 -7.966 2.388 1.00 0.00 C ATOM 67 CE1 HIS A 6 -7.016 -9.042 2.824 1.00 0.00 C ATOM 68 NE2 HIS A 6 -6.428 -8.310 1.877 1.00 0.00 N ATOM 0 H HIS A 6 -2.055 -8.044 6.165 1.00 0.00 H new ATOM 0 HA HIS A 6 -2.887 -6.741 3.809 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -3.127 -9.173 4.309 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -4.256 -8.819 5.603 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -4.439 -7.371 1.876 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -8.004 -9.469 2.737 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -6.813 -8.055 0.967 1.00 0.00 H new ATOM 76 N ASN A 7 -4.745 -5.176 4.252 1.00 0.00 N ATOM 77 CA ASN A 7 -5.824 -4.169 4.513 1.00 0.00 C ATOM 78 C ASN A 7 -5.327 -3.014 5.397 1.00 0.00 C ATOM 79 O ASN A 7 -6.119 -2.315 5.993 1.00 0.00 O ATOM 80 CB ASN A 7 -7.026 -4.837 5.191 1.00 0.00 C ATOM 81 CG ASN A 7 -8.273 -3.971 4.980 1.00 0.00 C ATOM 82 OD1 ASN A 7 -9.384 -4.459 5.043 1.00 0.00 O ATOM 83 ND2 ASN A 7 -8.135 -2.696 4.732 1.00 0.00 N ATOM 0 H ASN A 7 -4.302 -5.094 3.337 1.00 0.00 H new ATOM 0 HA ASN A 7 -6.121 -3.761 3.547 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -7.186 -5.832 4.776 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -6.833 -4.964 6.256 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -8.959 -2.112 4.592 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -7.203 -2.285 4.679 1.00 0.00 H new ATOM 90 N ARG A 8 -4.040 -2.777 5.471 1.00 0.00 N ATOM 91 CA ARG A 8 -3.545 -1.625 6.299 1.00 0.00 C ATOM 92 C ARG A 8 -3.010 -0.540 5.358 1.00 0.00 C ATOM 93 O ARG A 8 -2.752 -0.790 4.198 1.00 0.00 O ATOM 94 CB ARG A 8 -2.450 -2.082 7.266 1.00 0.00 C ATOM 95 CG ARG A 8 -2.274 -1.043 8.396 1.00 0.00 C ATOM 96 CD ARG A 8 -1.848 -1.746 9.685 1.00 0.00 C ATOM 97 NE ARG A 8 -2.913 -2.713 10.083 1.00 0.00 N ATOM 98 CZ ARG A 8 -3.819 -2.393 10.974 1.00 0.00 C ATOM 99 NH1 ARG A 8 -3.765 -1.251 11.604 1.00 0.00 N ATOM 100 NH2 ARG A 8 -4.782 -3.234 11.241 1.00 0.00 N ATOM 0 H ARG A 8 -3.316 -3.322 5.002 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.366 -1.226 6.895 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.710 -3.052 7.690 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.510 -2.210 6.729 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.526 -0.304 8.110 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.208 -0.505 8.556 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.902 -2.267 9.535 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.687 -1.015 10.478 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.936 -3.638 9.654 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.010 -0.594 11.405 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.477 -1.016 12.295 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.824 -4.131 10.757 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.492 -2.994 11.933 1.00 0.00 H new ATOM 114 N PHE A 9 -2.870 0.668 5.835 1.00 0.00 N ATOM 115 CA PHE A 9 -2.389 1.778 4.945 1.00 0.00 C ATOM 116 C PHE A 9 -0.939 1.546 4.519 1.00 0.00 C ATOM 117 O PHE A 9 -0.058 1.419 5.338 1.00 0.00 O ATOM 118 CB PHE A 9 -2.496 3.112 5.691 1.00 0.00 C ATOM 119 CG PHE A 9 -3.940 3.550 5.736 1.00 0.00 C ATOM 120 CD1 PHE A 9 -4.464 4.338 4.703 1.00 0.00 C ATOM 121 CD2 PHE A 9 -4.757 3.168 6.807 1.00 0.00 C ATOM 122 CE1 PHE A 9 -5.802 4.745 4.742 1.00 0.00 C ATOM 123 CE2 PHE A 9 -6.096 3.575 6.846 1.00 0.00 C ATOM 124 CZ PHE A 9 -6.619 4.363 5.812 1.00 0.00 C ATOM 0 H PHE A 9 -3.066 0.939 6.799 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.012 1.801 4.051 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.105 3.007 6.703 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.891 3.869 5.192 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.835 4.632 3.876 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -4.354 2.559 7.603 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -6.204 5.354 3.946 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -6.726 3.282 7.673 1.00 0.00 H new ATOM 0 HZ PHE A 9 -7.652 4.675 5.841 1.00 0.00 H new ATOM 134 N CYS A 10 -0.697 1.520 3.229 1.00 0.00 N ATOM 135 CA CYS A 10 0.687 1.307 2.705 1.00 0.00 C ATOM 136 C CYS A 10 0.905 2.217 1.503 1.00 0.00 C ATOM 137 O CYS A 10 -0.028 2.640 0.860 1.00 0.00 O ATOM 138 CB CYS A 10 0.856 -0.163 2.264 1.00 0.00 C ATOM 139 SG CYS A 10 1.555 -0.264 0.589 1.00 0.00 S ATOM 0 H CYS A 10 -1.410 1.639 2.510 1.00 0.00 H new ATOM 0 HA CYS A 10 1.413 1.536 3.486 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.507 -0.684 2.966 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.110 -0.668 2.290 1.00 0.00 H new ATOM 144 N ASN A 11 2.134 2.506 1.187 1.00 0.00 N ATOM 145 CA ASN A 11 2.422 3.375 0.013 1.00 0.00 C ATOM 146 C ASN A 11 3.606 2.774 -0.744 1.00 0.00 C ATOM 147 O ASN A 11 4.690 2.647 -0.210 1.00 0.00 O ATOM 148 CB ASN A 11 2.797 4.777 0.497 1.00 0.00 C ATOM 149 CG ASN A 11 2.292 5.848 -0.479 1.00 0.00 C ATOM 150 OD1 ASN A 11 2.345 7.025 -0.180 1.00 0.00 O ATOM 151 ND2 ASN A 11 1.806 5.498 -1.638 1.00 0.00 N ATOM 0 H ASN A 11 2.956 2.177 1.693 1.00 0.00 H new ATOM 0 HA ASN A 11 1.546 3.439 -0.633 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.371 4.951 1.485 1.00 0.00 H new ATOM 0 HB3 ASN A 11 3.880 4.853 0.598 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.473 6.210 -2.288 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.759 4.512 -1.895 1.00 0.00 H new ATOM 158 N ALA A 12 3.419 2.400 -1.971 1.00 0.00 N ATOM 159 CA ALA A 12 4.548 1.810 -2.733 1.00 0.00 C ATOM 160 C ALA A 12 5.740 2.767 -2.692 1.00 0.00 C ATOM 161 O ALA A 12 6.876 2.362 -2.833 1.00 0.00 O ATOM 162 CB ALA A 12 4.121 1.568 -4.185 1.00 0.00 C ATOM 0 H ALA A 12 2.538 2.476 -2.480 1.00 0.00 H new ATOM 0 HA ALA A 12 4.834 0.858 -2.285 1.00 0.00 H new ATOM 0 HB1 ALA A 12 4.952 1.135 -4.741 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.274 0.882 -4.206 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.833 2.515 -4.642 1.00 0.00 H new ATOM 168 N LEU A 13 5.489 4.042 -2.519 1.00 0.00 N ATOM 169 CA LEU A 13 6.610 5.029 -2.492 1.00 0.00 C ATOM 170 C LEU A 13 6.730 5.695 -1.113 1.00 0.00 C ATOM 171 O LEU A 13 7.767 5.638 -0.484 1.00 0.00 O ATOM 172 CB LEU A 13 6.345 6.097 -3.557 1.00 0.00 C ATOM 173 CG LEU A 13 7.436 7.178 -3.510 1.00 0.00 C ATOM 174 CD1 LEU A 13 8.779 6.580 -3.950 1.00 0.00 C ATOM 175 CD2 LEU A 13 7.061 8.326 -4.457 1.00 0.00 C ATOM 0 H LEU A 13 4.558 4.440 -2.396 1.00 0.00 H new ATOM 0 HA LEU A 13 7.546 4.508 -2.696 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.321 5.637 -4.545 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.367 6.550 -3.392 1.00 0.00 H new ATOM 0 HG LEU A 13 7.522 7.555 -2.491 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.549 7.350 -3.915 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.051 5.764 -3.280 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.692 6.200 -4.968 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.835 9.093 -4.424 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.972 7.944 -5.474 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.109 8.757 -4.147 1.00 0.00 H new ATOM 187 N SER A 14 5.697 6.355 -0.645 1.00 0.00 N ATOM 188 CA SER A 14 5.795 7.050 0.676 1.00 0.00 C ATOM 189 C SER A 14 5.161 6.204 1.786 1.00 0.00 C ATOM 190 O SER A 14 4.026 6.406 2.168 1.00 0.00 O ATOM 191 CB SER A 14 5.074 8.401 0.570 1.00 0.00 C ATOM 192 OG SER A 14 4.363 8.457 -0.660 1.00 0.00 O ATOM 0 H SER A 14 4.797 6.442 -1.117 1.00 0.00 H new ATOM 0 HA SER A 14 6.845 7.201 0.928 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.387 8.527 1.407 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.795 9.217 0.624 1.00 0.00 H new ATOM 0 HG SER A 14 3.434 8.180 -0.514 1.00 0.00 H new ATOM 198 N GLY A 15 5.898 5.264 2.315 1.00 0.00 N ATOM 199 CA GLY A 15 5.364 4.405 3.402 1.00 0.00 C ATOM 200 C GLY A 15 5.913 2.990 3.217 1.00 0.00 C ATOM 201 O GLY A 15 6.457 2.663 2.182 1.00 0.00 O ATOM 0 H GLY A 15 6.856 5.056 2.035 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.656 4.800 4.375 1.00 0.00 H new ATOM 0 HA3 GLY A 15 4.274 4.395 3.376 1.00 0.00 H new ATOM 205 N PRO A 16 5.761 2.151 4.203 1.00 0.00 N ATOM 206 CA PRO A 16 6.233 0.746 4.126 1.00 0.00 C ATOM 207 C PRO A 16 5.546 0.010 2.983 1.00 0.00 C ATOM 208 O PRO A 16 4.571 0.481 2.432 1.00 0.00 O ATOM 209 CB PRO A 16 5.860 0.125 5.474 1.00 0.00 C ATOM 210 CG PRO A 16 5.557 1.273 6.376 1.00 0.00 C ATOM 211 CD PRO A 16 5.123 2.442 5.487 1.00 0.00 C ATOM 0 HA PRO A 16 7.304 0.685 3.933 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.998 -0.535 5.376 1.00 0.00 H new ATOM 0 HB3 PRO A 16 6.679 -0.477 5.868 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.768 1.011 7.081 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.434 1.542 6.965 1.00 0.00 H new ATOM 0 HD2 PRO A 16 4.038 2.494 5.393 1.00 0.00 H new ATOM 0 HD3 PRO A 16 5.454 3.398 5.892 1.00 0.00 H new ATOM 219 N ARG A 17 6.062 -1.118 2.602 1.00 0.00 N ATOM 220 CA ARG A 17 5.466 -1.865 1.473 1.00 0.00 C ATOM 221 C ARG A 17 4.796 -3.140 1.968 1.00 0.00 C ATOM 222 O ARG A 17 5.006 -3.576 3.079 1.00 0.00 O ATOM 223 CB ARG A 17 6.546 -2.241 0.466 1.00 0.00 C ATOM 224 CG ARG A 17 7.634 -1.149 0.393 1.00 0.00 C ATOM 225 CD ARG A 17 8.988 -1.702 0.870 1.00 0.00 C ATOM 226 NE ARG A 17 9.212 -1.298 2.287 1.00 0.00 N ATOM 227 CZ ARG A 17 8.887 -2.097 3.271 1.00 0.00 C ATOM 228 NH1 ARG A 17 8.337 -3.257 3.030 1.00 0.00 N ATOM 229 NH2 ARG A 17 9.105 -1.724 4.502 1.00 0.00 N ATOM 0 H ARG A 17 6.878 -1.557 3.029 1.00 0.00 H new ATOM 0 HA ARG A 17 4.722 -1.224 1.000 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.998 -3.192 0.749 1.00 0.00 H new ATOM 0 HB3 ARG A 17 6.099 -2.381 -0.518 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.724 -0.785 -0.631 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.345 -0.298 1.010 1.00 0.00 H new ATOM 0 HD2 ARG A 17 9.001 -2.788 0.783 1.00 0.00 H new ATOM 0 HD3 ARG A 17 9.792 -1.322 0.240 1.00 0.00 H new ATOM 0 HE ARG A 17 9.624 -0.388 2.492 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.158 -3.546 2.069 1.00 0.00 H new ATOM 0 HH12 ARG A 17 8.087 -3.873 3.803 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.526 -0.815 4.692 1.00 0.00 H new ATOM 0 HH22 ARG A 17 8.854 -2.342 5.274 1.00 0.00 H new ATOM 243 N CYS A 18 3.987 -3.736 1.136 1.00 0.00 N ATOM 244 CA CYS A 18 3.294 -4.973 1.510 1.00 0.00 C ATOM 245 C CYS A 18 4.180 -6.160 1.183 1.00 0.00 C ATOM 246 O CYS A 18 5.080 -6.083 0.371 1.00 0.00 O ATOM 247 CB CYS A 18 2.030 -5.077 0.683 1.00 0.00 C ATOM 248 SG CYS A 18 1.171 -3.482 0.564 1.00 0.00 S ATOM 0 H CYS A 18 3.781 -3.400 0.195 1.00 0.00 H new ATOM 0 HA CYS A 18 3.062 -4.965 2.575 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.278 -5.432 -0.317 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.364 -5.816 1.128 1.00 0.00 H new ATOM 253 N CYS A 19 3.921 -7.262 1.812 1.00 0.00 N ATOM 254 CA CYS A 19 4.736 -8.470 1.541 1.00 0.00 C ATOM 255 C CYS A 19 4.199 -9.128 0.265 1.00 0.00 C ATOM 256 O CYS A 19 3.110 -8.828 -0.179 1.00 0.00 O ATOM 257 CB CYS A 19 4.676 -9.451 2.727 1.00 0.00 C ATOM 258 SG CYS A 19 3.338 -9.040 3.892 1.00 0.00 S ATOM 0 H CYS A 19 3.180 -7.381 2.503 1.00 0.00 H new ATOM 0 HA CYS A 19 5.781 -8.191 1.407 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.530 -10.464 2.352 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.630 -9.440 3.254 1.00 0.00 H new ATOM 263 N SER A 20 4.959 -9.995 -0.348 1.00 0.00 N ATOM 264 CA SER A 20 4.483 -10.629 -1.615 1.00 0.00 C ATOM 265 C SER A 20 3.286 -11.533 -1.341 1.00 0.00 C ATOM 266 O SER A 20 3.107 -12.568 -1.950 1.00 0.00 O ATOM 267 CB SER A 20 5.626 -11.434 -2.248 1.00 0.00 C ATOM 268 OG SER A 20 6.676 -11.577 -1.298 1.00 0.00 O ATOM 0 H SER A 20 5.882 -10.291 -0.031 1.00 0.00 H new ATOM 0 HA SER A 20 4.170 -9.848 -2.308 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.267 -12.414 -2.562 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.993 -10.928 -3.141 1.00 0.00 H new ATOM 0 HG SER A 20 7.229 -10.768 -1.297 1.00 0.00 H new ATOM 274 N GLY A 21 2.450 -11.115 -0.448 1.00 0.00 N ATOM 275 CA GLY A 21 1.226 -11.897 -0.128 1.00 0.00 C ATOM 276 C GLY A 21 0.041 -10.940 -0.155 1.00 0.00 C ATOM 277 O GLY A 21 -1.089 -11.325 0.069 1.00 0.00 O ATOM 0 H GLY A 21 2.559 -10.252 0.085 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.085 -12.699 -0.852 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.317 -12.365 0.852 1.00 0.00 H new ATOM 281 N LEU A 22 0.300 -9.686 -0.426 1.00 0.00 N ATOM 282 CA LEU A 22 -0.798 -8.674 -0.460 1.00 0.00 C ATOM 283 C LEU A 22 -0.549 -7.712 -1.630 1.00 0.00 C ATOM 284 O LEU A 22 0.451 -7.802 -2.312 1.00 0.00 O ATOM 285 CB LEU A 22 -0.799 -7.869 0.854 1.00 0.00 C ATOM 286 CG LEU A 22 -0.006 -8.604 1.949 1.00 0.00 C ATOM 287 CD1 LEU A 22 0.162 -7.683 3.160 1.00 0.00 C ATOM 288 CD2 LEU A 22 -0.751 -9.875 2.389 1.00 0.00 C ATOM 0 H LEU A 22 1.230 -9.318 -0.626 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.757 -9.178 -0.581 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.363 -6.885 0.682 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.825 -7.710 1.187 1.00 0.00 H new ATOM 0 HG LEU A 22 0.969 -8.881 1.548 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.724 -8.202 3.937 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.701 -6.784 2.861 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.819 -7.406 3.545 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.177 -10.383 3.164 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.731 -9.605 2.782 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.874 -10.539 1.534 1.00 0.00 H new ATOM 300 N LYS A 23 -1.437 -6.778 -1.851 1.00 0.00 N ATOM 301 CA LYS A 23 -1.233 -5.792 -2.957 1.00 0.00 C ATOM 302 C LYS A 23 -1.577 -4.389 -2.463 1.00 0.00 C ATOM 303 O LYS A 23 -2.590 -4.176 -1.834 1.00 0.00 O ATOM 304 CB LYS A 23 -2.116 -6.152 -4.149 1.00 0.00 C ATOM 305 CG LYS A 23 -1.327 -6.998 -5.157 1.00 0.00 C ATOM 306 CD LYS A 23 -2.264 -7.476 -6.275 1.00 0.00 C ATOM 307 CE LYS A 23 -2.564 -6.320 -7.243 1.00 0.00 C ATOM 308 NZ LYS A 23 -4.024 -6.297 -7.542 1.00 0.00 N ATOM 0 H LYS A 23 -2.295 -6.654 -1.314 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.189 -5.819 -3.270 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.993 -6.703 -3.808 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.478 -5.243 -4.630 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.511 -6.411 -5.579 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.877 -7.855 -4.655 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.805 -8.304 -6.816 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.193 -7.852 -5.846 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.256 -5.372 -6.802 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.994 -6.444 -8.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.232 -5.516 -8.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.303 -7.199 -7.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.557 -6.160 -6.660 1.00 0.00 H new ATOM 322 N CYS A 24 -0.745 -3.429 -2.752 1.00 0.00 N ATOM 323 CA CYS A 24 -1.035 -2.040 -2.305 1.00 0.00 C ATOM 324 C CYS A 24 -1.754 -1.299 -3.428 1.00 0.00 C ATOM 325 O CYS A 24 -1.141 -0.728 -4.311 1.00 0.00 O ATOM 326 CB CYS A 24 0.273 -1.325 -1.957 1.00 0.00 C ATOM 327 SG CYS A 24 -0.037 -0.109 -0.647 1.00 0.00 S ATOM 0 H CYS A 24 0.121 -3.546 -3.277 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.668 -2.061 -1.418 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.020 -2.048 -1.628 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.676 -0.830 -2.840 1.00 0.00 H new ATOM 332 N LYS A 25 -3.056 -1.311 -3.398 1.00 0.00 N ATOM 333 CA LYS A 25 -3.840 -0.618 -4.457 1.00 0.00 C ATOM 334 C LYS A 25 -4.131 0.811 -4.011 1.00 0.00 C ATOM 335 O LYS A 25 -4.440 1.056 -2.862 1.00 0.00 O ATOM 336 CB LYS A 25 -5.147 -1.353 -4.680 1.00 0.00 C ATOM 337 CG LYS A 25 -5.639 -1.126 -6.115 1.00 0.00 C ATOM 338 CD LYS A 25 -7.059 -1.681 -6.265 1.00 0.00 C ATOM 339 CE LYS A 25 -7.019 -3.208 -6.344 1.00 0.00 C ATOM 340 NZ LYS A 25 -8.412 -3.737 -6.325 1.00 0.00 N ATOM 0 H LYS A 25 -3.615 -1.774 -2.681 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.269 -0.604 -5.386 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.010 -2.419 -4.498 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.896 -1.003 -3.970 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -5.627 -0.062 -6.350 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.969 -1.616 -6.822 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.672 -1.368 -5.419 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.524 -1.274 -7.163 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.510 -3.524 -7.255 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.452 -3.613 -5.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.390 -4.775 -6.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.882 -3.446 -5.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.938 -3.360 -7.139 1.00 0.00 H new ATOM 354 N GLU A 26 -4.039 1.764 -4.897 1.00 0.00 N ATOM 355 CA GLU A 26 -4.313 3.156 -4.489 1.00 0.00 C ATOM 356 C GLU A 26 -5.815 3.430 -4.571 1.00 0.00 C ATOM 357 O GLU A 26 -6.483 3.028 -5.502 1.00 0.00 O ATOM 358 CB GLU A 26 -3.560 4.134 -5.392 1.00 0.00 C ATOM 359 CG GLU A 26 -2.061 4.005 -5.128 1.00 0.00 C ATOM 360 CD GLU A 26 -1.299 4.974 -6.031 1.00 0.00 C ATOM 361 OE1 GLU A 26 -1.947 5.758 -6.705 1.00 0.00 O ATOM 362 OE2 GLU A 26 -0.081 4.923 -6.024 1.00 0.00 O ATOM 0 H GLU A 26 -3.787 1.634 -5.877 1.00 0.00 H new ATOM 0 HA GLU A 26 -3.974 3.295 -3.463 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.777 3.922 -6.439 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -3.890 5.155 -5.198 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.845 4.221 -4.082 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -1.734 2.982 -5.317 1.00 0.00 H new ATOM 369 N LEU A 27 -6.345 4.105 -3.588 1.00 0.00 N ATOM 370 CA LEU A 27 -7.803 4.410 -3.571 1.00 0.00 C ATOM 371 C LEU A 27 -8.035 5.858 -4.020 1.00 0.00 C ATOM 372 O LEU A 27 -9.140 6.243 -4.345 1.00 0.00 O ATOM 373 CB LEU A 27 -8.325 4.230 -2.150 1.00 0.00 C ATOM 374 CG LEU A 27 -9.518 3.264 -2.129 1.00 0.00 C ATOM 375 CD1 LEU A 27 -9.846 2.872 -0.680 1.00 0.00 C ATOM 376 CD2 LEU A 27 -10.732 3.950 -2.763 1.00 0.00 C ATOM 0 H LEU A 27 -5.824 4.462 -2.787 1.00 0.00 H new ATOM 0 HA LEU A 27 -8.328 3.738 -4.250 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.529 3.847 -1.511 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.625 5.195 -1.742 1.00 0.00 H new ATOM 0 HG LEU A 27 -9.268 2.365 -2.693 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -10.693 2.186 -0.671 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -8.981 2.385 -0.230 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -10.097 3.766 -0.109 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -11.583 3.268 -2.751 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -10.979 4.848 -2.197 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -10.500 4.222 -3.793 1.00 0.00 H new ATOM 388 N SER A 28 -7.006 6.665 -4.035 1.00 0.00 N ATOM 389 CA SER A 28 -7.184 8.082 -4.457 1.00 0.00 C ATOM 390 C SER A 28 -5.826 8.756 -4.632 1.00 0.00 C ATOM 391 O SER A 28 -4.843 8.130 -4.983 1.00 0.00 O ATOM 392 CB SER A 28 -7.977 8.842 -3.398 1.00 0.00 C ATOM 393 OG SER A 28 -7.077 9.379 -2.439 1.00 0.00 O ATOM 0 H SER A 28 -6.055 6.404 -3.774 1.00 0.00 H new ATOM 0 HA SER A 28 -7.722 8.095 -5.405 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.553 9.642 -3.862 1.00 0.00 H new ATOM 0 HB3 SER A 28 -8.690 8.176 -2.913 1.00 0.00 H new ATOM 0 HG SER A 28 -7.507 10.123 -1.968 1.00 0.00 H new ATOM 399 N ILE A 29 -5.775 10.037 -4.404 1.00 0.00 N ATOM 400 CA ILE A 29 -4.493 10.769 -4.577 1.00 0.00 C ATOM 401 C ILE A 29 -3.451 10.218 -3.592 1.00 0.00 C ATOM 402 O ILE A 29 -2.340 9.910 -3.971 1.00 0.00 O ATOM 403 CB ILE A 29 -4.724 12.256 -4.336 1.00 0.00 C ATOM 404 CG1 ILE A 29 -5.789 12.777 -5.305 1.00 0.00 C ATOM 405 CG2 ILE A 29 -3.435 13.054 -4.555 1.00 0.00 C ATOM 406 CD1 ILE A 29 -6.004 14.278 -5.066 1.00 0.00 C ATOM 0 H ILE A 29 -6.566 10.608 -4.105 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.121 10.631 -5.592 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.053 12.382 -3.304 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.477 12.602 -6.335 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -6.724 12.237 -5.160 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.627 14.112 -4.377 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.668 12.703 -3.864 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.091 12.916 -5.580 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.762 14.651 -5.755 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -6.335 14.439 -4.040 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.068 14.811 -5.233 1.00 0.00 H new ATOM 418 N TRP A 30 -3.798 10.080 -2.336 1.00 0.00 N ATOM 419 CA TRP A 30 -2.825 9.545 -1.345 1.00 0.00 C ATOM 420 C TRP A 30 -3.456 8.407 -0.533 1.00 0.00 C ATOM 421 O TRP A 30 -3.020 8.094 0.557 1.00 0.00 O ATOM 422 CB TRP A 30 -2.402 10.679 -0.409 1.00 0.00 C ATOM 423 CG TRP A 30 -3.430 11.770 -0.380 1.00 0.00 C ATOM 424 CD1 TRP A 30 -3.132 13.089 -0.428 1.00 0.00 C ATOM 425 CD2 TRP A 30 -4.886 11.685 -0.295 1.00 0.00 C ATOM 426 NE1 TRP A 30 -4.303 13.818 -0.379 1.00 0.00 N ATOM 427 CE2 TRP A 30 -5.411 13.000 -0.296 1.00 0.00 C ATOM 428 CE3 TRP A 30 -5.796 10.615 -0.213 1.00 0.00 C ATOM 429 CZ2 TRP A 30 -6.784 13.240 -0.225 1.00 0.00 C ATOM 430 CZ3 TRP A 30 -7.175 10.855 -0.142 1.00 0.00 C ATOM 431 CH2 TRP A 30 -7.668 12.164 -0.148 1.00 0.00 C ATOM 0 H TRP A 30 -4.715 10.316 -1.958 1.00 0.00 H new ATOM 0 HA TRP A 30 -1.955 9.149 -1.869 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -2.255 10.287 0.598 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -1.445 11.086 -0.736 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -2.137 13.505 -0.494 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -4.344 14.837 -0.401 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -5.428 9.599 -0.205 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -7.160 14.253 -0.230 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -7.862 10.024 -0.082 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -8.732 12.341 -0.093 1.00 0.00 H new ATOM 442 N ASP A 31 -4.483 7.785 -1.049 1.00 0.00 N ATOM 443 CA ASP A 31 -5.140 6.676 -0.302 1.00 0.00 C ATOM 444 C ASP A 31 -4.705 5.328 -0.877 1.00 0.00 C ATOM 445 O ASP A 31 -5.038 4.984 -1.991 1.00 0.00 O ATOM 446 CB ASP A 31 -6.655 6.818 -0.417 1.00 0.00 C ATOM 447 CG ASP A 31 -7.329 5.794 0.500 1.00 0.00 C ATOM 448 OD1 ASP A 31 -6.694 4.796 0.801 1.00 0.00 O ATOM 449 OD2 ASP A 31 -8.461 6.028 0.891 1.00 0.00 O ATOM 0 H ASP A 31 -4.895 7.999 -1.957 1.00 0.00 H new ATOM 0 HA ASP A 31 -4.846 6.725 0.746 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -6.959 7.827 -0.140 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -6.969 6.662 -1.449 1.00 0.00 H new ATOM 454 N SER A 32 -3.964 4.562 -0.124 1.00 0.00 N ATOM 455 CA SER A 32 -3.511 3.232 -0.626 1.00 0.00 C ATOM 456 C SER A 32 -3.496 2.236 0.536 1.00 0.00 C ATOM 457 O SER A 32 -3.194 2.591 1.658 1.00 0.00 O ATOM 458 CB SER A 32 -2.112 3.370 -1.218 1.00 0.00 C ATOM 459 OG SER A 32 -1.783 2.188 -1.936 1.00 0.00 O ATOM 0 H SER A 32 -3.652 4.799 0.818 1.00 0.00 H new ATOM 0 HA SER A 32 -4.191 2.871 -1.398 1.00 0.00 H new ATOM 0 HB2 SER A 32 -2.069 4.235 -1.880 1.00 0.00 H new ATOM 0 HB3 SER A 32 -1.385 3.541 -0.424 1.00 0.00 H new ATOM 0 HG SER A 32 -1.252 1.595 -1.364 1.00 0.00 H new ATOM 465 N ARG A 33 -3.839 0.995 0.289 1.00 0.00 N ATOM 466 CA ARG A 33 -3.862 -0.001 1.401 1.00 0.00 C ATOM 467 C ARG A 33 -3.423 -1.376 0.862 1.00 0.00 C ATOM 468 O ARG A 33 -3.717 -1.727 -0.271 1.00 0.00 O ATOM 469 CB ARG A 33 -5.301 -0.059 1.946 1.00 0.00 C ATOM 470 CG ARG A 33 -5.298 -0.253 3.461 1.00 0.00 C ATOM 471 CD ARG A 33 -6.723 -0.107 3.998 1.00 0.00 C ATOM 472 NE ARG A 33 -7.175 1.301 3.809 1.00 0.00 N ATOM 473 CZ ARG A 33 -8.188 1.764 4.494 1.00 0.00 C ATOM 474 NH1 ARG A 33 -8.786 1.006 5.372 1.00 0.00 N ATOM 475 NH2 ARG A 33 -8.592 2.992 4.311 1.00 0.00 N ATOM 0 H ARG A 33 -4.102 0.632 -0.627 1.00 0.00 H new ATOM 0 HA ARG A 33 -3.178 0.283 2.200 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -5.828 0.861 1.693 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.842 -0.877 1.471 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.903 -1.238 3.711 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.644 0.482 3.931 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.393 -0.790 3.476 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.756 -0.374 5.054 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.693 1.905 3.143 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.463 0.051 5.525 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -9.576 1.369 5.905 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.117 3.589 3.634 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -9.382 3.354 4.845 1.00 0.00 H new ATOM 489 N CYS A 34 -2.716 -2.159 1.651 1.00 0.00 N ATOM 490 CA CYS A 34 -2.276 -3.501 1.156 1.00 0.00 C ATOM 491 C CYS A 34 -3.497 -4.405 0.946 1.00 0.00 C ATOM 492 O CYS A 34 -3.916 -5.107 1.844 1.00 0.00 O ATOM 493 CB CYS A 34 -1.337 -4.173 2.165 1.00 0.00 C ATOM 494 SG CYS A 34 0.212 -3.238 2.329 1.00 0.00 S ATOM 0 H CYS A 34 -2.430 -1.928 2.602 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.748 -3.356 0.214 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.829 -4.243 3.135 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.120 -5.192 1.843 1.00 0.00 H new ATOM 499 N LEU A 35 -4.057 -4.416 -0.236 1.00 0.00 N ATOM 500 CA LEU A 35 -5.232 -5.303 -0.502 1.00 0.00 C ATOM 501 C LEU A 35 -4.722 -6.613 -1.114 1.00 0.00 C ATOM 502 O LEU A 35 -3.632 -7.056 -0.812 1.00 0.00 O ATOM 503 CB LEU A 35 -6.203 -4.617 -1.480 1.00 0.00 C ATOM 504 CG LEU A 35 -7.059 -3.562 -0.737 1.00 0.00 C ATOM 505 CD1 LEU A 35 -6.671 -2.137 -1.175 1.00 0.00 C ATOM 506 CD2 LEU A 35 -8.545 -3.800 -1.046 1.00 0.00 C ATOM 0 H LEU A 35 -3.753 -3.850 -1.028 1.00 0.00 H new ATOM 0 HA LEU A 35 -5.762 -5.503 0.429 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -5.643 -4.140 -2.284 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -6.851 -5.362 -1.941 1.00 0.00 H new ATOM 0 HG LEU A 35 -6.879 -3.661 0.333 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -7.285 -1.412 -0.640 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -5.620 -1.960 -0.948 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -6.833 -2.029 -2.247 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -9.149 -3.058 -0.523 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -8.712 -3.713 -2.120 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -8.830 -4.798 -0.714 1.00 0.00 H new HETATM 518 N NH2 A 36 -5.462 -7.258 -1.975 1.00 0.00 N TER 521 NH2 A 36