USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=8 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 6 HIS :FLIP no HD1:sc= -0.147 F(o=-1,f=-0.15) USER MOD Set 1.2: A 7 ASN :FLIP amide:sc= 0 F(o=-1,f=-0.15) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN :FLIP amide:sc= -1.39 F(o=-3!,f=-1.4) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -130:sc= 0.125 (180deg=-0.155) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot -42:sc= -0.377! USER MOD Single : A 32 SER OG : rot 180:sc= -0.232 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.382 -10.624 7.821 1.00 0.00 N ATOM 2 CA GLY A 1 10.114 -9.456 8.390 1.00 0.00 C ATOM 3 C GLY A 1 9.121 -8.344 8.742 1.00 0.00 C ATOM 4 O GLY A 1 8.284 -8.499 9.608 1.00 0.00 O ATOM 0 H1 GLY A 1 10.060 -11.376 7.584 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.700 -10.981 8.521 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.875 -10.331 6.962 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.666 -9.759 9.280 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.846 -9.088 7.671 1.00 0.00 H new ATOM 9 N GLY A 2 9.215 -7.218 8.080 1.00 0.00 N ATOM 10 CA GLY A 2 8.282 -6.090 8.380 1.00 0.00 C ATOM 11 C GLY A 2 7.614 -5.605 7.096 1.00 0.00 C ATOM 12 O GLY A 2 8.265 -5.170 6.167 1.00 0.00 O ATOM 0 H GLY A 2 9.897 -7.032 7.345 1.00 0.00 H new ATOM 0 HA2 GLY A 2 7.524 -6.415 9.093 1.00 0.00 H new ATOM 0 HA3 GLY A 2 8.828 -5.270 8.847 1.00 0.00 H new ATOM 16 N CYS A 3 6.313 -5.662 7.047 1.00 0.00 N ATOM 17 CA CYS A 3 5.589 -5.192 5.835 1.00 0.00 C ATOM 18 C CYS A 3 4.248 -4.611 6.259 1.00 0.00 C ATOM 19 O CYS A 3 4.005 -4.334 7.419 1.00 0.00 O ATOM 20 CB CYS A 3 5.343 -6.365 4.872 1.00 0.00 C ATOM 21 SG CYS A 3 6.337 -7.789 5.388 1.00 0.00 S ATOM 0 H CYS A 3 5.718 -6.015 7.797 1.00 0.00 H new ATOM 0 HA CYS A 3 6.190 -4.437 5.329 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.285 -6.629 4.866 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.605 -6.075 3.854 1.00 0.00 H new ATOM 26 N LEU A 4 3.380 -4.437 5.318 1.00 0.00 N ATOM 27 CA LEU A 4 2.048 -3.894 5.608 1.00 0.00 C ATOM 28 C LEU A 4 1.001 -5.008 5.419 1.00 0.00 C ATOM 29 O LEU A 4 0.658 -5.358 4.306 1.00 0.00 O ATOM 30 CB LEU A 4 1.749 -2.764 4.622 1.00 0.00 C ATOM 31 CG LEU A 4 2.307 -1.381 5.060 1.00 0.00 C ATOM 32 CD1 LEU A 4 2.735 -1.356 6.528 1.00 0.00 C ATOM 33 CD2 LEU A 4 3.522 -1.028 4.201 1.00 0.00 C ATOM 0 H LEU A 4 3.547 -4.655 4.336 1.00 0.00 H new ATOM 0 HA LEU A 4 2.014 -3.519 6.631 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.169 -3.023 3.650 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.670 -2.685 4.492 1.00 0.00 H new ATOM 0 HG LEU A 4 1.502 -0.658 4.929 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.116 -0.366 6.779 1.00 0.00 H new ATOM 0 HD12 LEU A 4 1.878 -1.586 7.161 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.516 -2.098 6.692 1.00 0.00 H new ATOM 0 HD21 LEU A 4 3.915 -0.058 4.507 1.00 0.00 H new ATOM 0 HD22 LEU A 4 4.292 -1.788 4.330 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.226 -0.985 3.153 1.00 0.00 H new ATOM 45 N PRO A 5 0.481 -5.543 6.492 1.00 0.00 N ATOM 46 CA PRO A 5 -0.564 -6.608 6.443 1.00 0.00 C ATOM 47 C PRO A 5 -1.815 -6.128 5.712 1.00 0.00 C ATOM 48 O PRO A 5 -2.097 -4.948 5.652 1.00 0.00 O ATOM 49 CB PRO A 5 -0.885 -6.894 7.915 1.00 0.00 C ATOM 50 CG PRO A 5 0.298 -6.391 8.671 1.00 0.00 C ATOM 51 CD PRO A 5 0.825 -5.202 7.871 1.00 0.00 C ATOM 0 HA PRO A 5 -0.219 -7.490 5.904 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -1.798 -6.386 8.226 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -1.039 -7.959 8.086 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.018 -6.090 9.681 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.059 -7.166 8.768 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.357 -4.268 8.183 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.900 -5.077 7.998 1.00 0.00 H new ATOM 59 N HIS A 6 -2.549 -7.028 5.134 1.00 0.00 N ATOM 60 CA HIS A 6 -3.761 -6.623 4.382 1.00 0.00 C ATOM 61 C HIS A 6 -4.566 -5.593 5.182 1.00 0.00 C ATOM 62 O HIS A 6 -4.763 -5.725 6.375 1.00 0.00 O ATOM 63 CB HIS A 6 -4.618 -7.868 4.112 1.00 0.00 C ATOM 64 CG HIS A 6 -6.034 -7.472 3.776 1.00 0.00 C ATOM 65 ND1 HIS A 6 -6.564 -6.627 2.827 1.00 0.00 N flip ATOM 66 CD2 HIS A 6 -7.119 -7.997 4.465 1.00 0.00 C flip ATOM 67 CE1 HIS A 6 -7.953 -6.637 2.927 1.00 0.00 C flip ATOM 68 NE2 HIS A 6 -8.236 -7.475 3.926 1.00 0.00 N flip ATOM 0 H HIS A 6 -2.362 -8.031 5.150 1.00 0.00 H new ATOM 0 HA HIS A 6 -3.466 -6.167 3.437 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -4.189 -8.440 3.289 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -4.614 -8.517 4.988 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -7.075 -8.698 5.285 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -8.655 -6.082 2.322 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -9.181 -7.693 4.242 1.00 0.00 H new ATOM 76 N ASN A 7 -5.042 -4.581 4.499 1.00 0.00 N ATOM 77 CA ASN A 7 -5.877 -3.508 5.128 1.00 0.00 C ATOM 78 C ASN A 7 -5.019 -2.349 5.676 1.00 0.00 C ATOM 79 O ASN A 7 -5.533 -1.280 5.932 1.00 0.00 O ATOM 80 CB ASN A 7 -6.765 -4.091 6.250 1.00 0.00 C ATOM 81 CG ASN A 7 -8.213 -3.641 6.054 1.00 0.00 C ATOM 82 OD1 ASN A 7 -8.918 -4.191 5.107 1.00 0.00 O flip ATOM 83 ND2 ASN A 7 -8.707 -2.790 6.767 1.00 0.00 N flip ATOM 0 H ASN A 7 -4.881 -4.450 3.500 1.00 0.00 H new ATOM 0 HA ASN A 7 -6.516 -3.102 4.344 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -6.709 -5.180 6.242 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -6.401 -3.761 7.223 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -8.153 -2.361 7.508 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -9.676 -2.505 6.625 1.00 0.00 H new ATOM 90 N ARG A 8 -3.733 -2.515 5.854 1.00 0.00 N ATOM 91 CA ARG A 8 -2.922 -1.373 6.377 1.00 0.00 C ATOM 92 C ARG A 8 -2.544 -0.431 5.217 1.00 0.00 C ATOM 93 O ARG A 8 -2.275 -0.859 4.112 1.00 0.00 O ATOM 94 CB ARG A 8 -1.680 -1.920 7.111 1.00 0.00 C ATOM 95 CG ARG A 8 -1.856 -1.737 8.640 1.00 0.00 C ATOM 96 CD ARG A 8 -1.386 -2.978 9.413 1.00 0.00 C ATOM 97 NE ARG A 8 0.070 -2.869 9.720 1.00 0.00 N ATOM 98 CZ ARG A 8 0.463 -2.191 10.760 1.00 0.00 C ATOM 99 NH1 ARG A 8 -0.414 -1.556 11.488 1.00 0.00 N ATOM 100 NH2 ARG A 8 1.731 -2.142 11.066 1.00 0.00 N ATOM 0 H ARG A 8 -3.217 -3.374 5.664 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.503 -0.793 7.094 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.541 -2.975 6.875 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -0.786 -1.397 6.773 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.291 -0.865 8.971 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.904 -1.542 8.866 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -1.954 -3.077 10.338 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.575 -3.876 8.825 1.00 0.00 H new ATOM 0 HE ARG A 8 0.755 -3.324 9.117 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.403 -1.592 11.242 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.110 -1.024 12.303 1.00 0.00 H new ATOM 0 HH21 ARG A 8 2.414 -2.635 10.490 1.00 0.00 H new ATOM 0 HH22 ARG A 8 2.039 -1.611 11.881 1.00 0.00 H new ATOM 114 N PHE A 9 -2.556 0.856 5.474 1.00 0.00 N ATOM 115 CA PHE A 9 -2.241 1.868 4.416 1.00 0.00 C ATOM 116 C PHE A 9 -0.798 1.707 3.938 1.00 0.00 C ATOM 117 O PHE A 9 0.094 1.408 4.707 1.00 0.00 O ATOM 118 CB PHE A 9 -2.445 3.272 5.008 1.00 0.00 C ATOM 119 CG PHE A 9 -1.859 4.334 4.100 1.00 0.00 C ATOM 120 CD1 PHE A 9 -2.452 4.613 2.864 1.00 0.00 C ATOM 121 CD2 PHE A 9 -0.722 5.049 4.502 1.00 0.00 C ATOM 122 CE1 PHE A 9 -1.914 5.602 2.034 1.00 0.00 C ATOM 123 CE2 PHE A 9 -0.184 6.038 3.670 1.00 0.00 C ATOM 124 CZ PHE A 9 -0.780 6.312 2.435 1.00 0.00 C ATOM 0 H PHE A 9 -2.774 1.254 6.388 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.901 1.723 3.561 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.509 3.459 5.152 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.975 3.328 5.990 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.327 4.064 2.550 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.260 4.836 5.455 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.376 5.817 1.082 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.691 6.589 3.982 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.363 7.073 1.791 1.00 0.00 H new ATOM 134 N CYS A 10 -0.567 1.888 2.666 1.00 0.00 N ATOM 135 CA CYS A 10 0.816 1.729 2.127 1.00 0.00 C ATOM 136 C CYS A 10 1.046 2.700 0.969 1.00 0.00 C ATOM 137 O CYS A 10 0.121 3.232 0.390 1.00 0.00 O ATOM 138 CB CYS A 10 0.992 0.286 1.636 1.00 0.00 C ATOM 139 SG CYS A 10 1.987 0.238 0.120 1.00 0.00 S ATOM 0 H CYS A 10 -1.275 2.139 1.976 1.00 0.00 H new ATOM 0 HA CYS A 10 1.540 1.947 2.912 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.473 -0.310 2.411 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.016 -0.161 1.450 1.00 0.00 H new ATOM 144 N ASN A 11 2.287 2.913 0.624 1.00 0.00 N ATOM 145 CA ASN A 11 2.616 3.828 -0.509 1.00 0.00 C ATOM 146 C ASN A 11 3.762 3.216 -1.321 1.00 0.00 C ATOM 147 O ASN A 11 4.734 2.737 -0.774 1.00 0.00 O ATOM 148 CB ASN A 11 3.047 5.200 0.023 1.00 0.00 C ATOM 149 CG ASN A 11 2.770 6.264 -1.047 1.00 0.00 C ATOM 150 OD1 ASN A 11 3.763 6.784 -1.716 1.00 0.00 O flip ATOM 151 ND2 ASN A 11 1.631 6.615 -1.284 1.00 0.00 N flip ATOM 0 H ASN A 11 3.094 2.489 1.082 1.00 0.00 H new ATOM 0 HA ASN A 11 1.734 3.956 -1.137 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.503 5.436 0.938 1.00 0.00 H new ATOM 0 HB3 ASN A 11 4.107 5.189 0.276 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.854 6.210 -0.762 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.452 7.315 -2.004 1.00 0.00 H new ATOM 158 N ALA A 12 3.649 3.219 -2.619 1.00 0.00 N ATOM 159 CA ALA A 12 4.724 2.628 -3.464 1.00 0.00 C ATOM 160 C ALA A 12 6.077 3.274 -3.146 1.00 0.00 C ATOM 161 O ALA A 12 7.113 2.676 -3.355 1.00 0.00 O ATOM 162 CB ALA A 12 4.390 2.848 -4.946 1.00 0.00 C ATOM 0 H ALA A 12 2.857 3.606 -3.133 1.00 0.00 H new ATOM 0 HA ALA A 12 4.787 1.561 -3.252 1.00 0.00 H new ATOM 0 HB1 ALA A 12 5.177 2.416 -5.564 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.440 2.368 -5.180 1.00 0.00 H new ATOM 0 HB3 ALA A 12 4.316 3.917 -5.148 1.00 0.00 H new ATOM 168 N LEU A 13 6.089 4.499 -2.679 1.00 0.00 N ATOM 169 CA LEU A 13 7.393 5.174 -2.400 1.00 0.00 C ATOM 170 C LEU A 13 7.379 5.877 -1.030 1.00 0.00 C ATOM 171 O LEU A 13 8.249 6.666 -0.725 1.00 0.00 O ATOM 172 CB LEU A 13 7.647 6.178 -3.537 1.00 0.00 C ATOM 173 CG LEU A 13 8.775 7.172 -3.200 1.00 0.00 C ATOM 174 CD1 LEU A 13 10.090 6.438 -2.896 1.00 0.00 C ATOM 175 CD2 LEU A 13 8.990 8.096 -4.405 1.00 0.00 C ATOM 0 H LEU A 13 5.258 5.056 -2.480 1.00 0.00 H new ATOM 0 HA LEU A 13 8.195 4.437 -2.359 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.904 5.635 -4.447 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.730 6.729 -3.743 1.00 0.00 H new ATOM 0 HG LEU A 13 8.486 7.742 -2.317 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.867 7.166 -2.662 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.947 5.773 -2.044 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.390 5.854 -3.766 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.786 8.806 -4.182 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.268 7.501 -5.275 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.069 8.639 -4.616 1.00 0.00 H new ATOM 187 N SER A 14 6.419 5.586 -0.188 1.00 0.00 N ATOM 188 CA SER A 14 6.392 6.243 1.160 1.00 0.00 C ATOM 189 C SER A 14 6.101 5.203 2.250 1.00 0.00 C ATOM 190 O SER A 14 5.113 4.500 2.210 1.00 0.00 O ATOM 191 CB SER A 14 5.323 7.347 1.184 1.00 0.00 C ATOM 192 OG SER A 14 5.961 8.615 1.195 1.00 0.00 O ATOM 0 H SER A 14 5.660 4.930 -0.370 1.00 0.00 H new ATOM 0 HA SER A 14 7.367 6.690 1.354 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.674 7.261 0.312 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.690 7.238 2.065 1.00 0.00 H new ATOM 0 HG SER A 14 5.283 9.322 1.209 1.00 0.00 H new ATOM 198 N GLY A 15 6.964 5.113 3.231 1.00 0.00 N ATOM 199 CA GLY A 15 6.757 4.138 4.336 1.00 0.00 C ATOM 200 C GLY A 15 7.109 2.724 3.866 1.00 0.00 C ATOM 201 O GLY A 15 7.459 2.508 2.724 1.00 0.00 O ATOM 0 H GLY A 15 7.809 5.679 3.311 1.00 0.00 H new ATOM 0 HA2 GLY A 15 7.376 4.410 5.191 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.720 4.171 4.670 1.00 0.00 H new ATOM 205 N PRO A 16 7.007 1.772 4.753 1.00 0.00 N ATOM 206 CA PRO A 16 7.303 0.339 4.452 1.00 0.00 C ATOM 207 C PRO A 16 6.510 -0.171 3.237 1.00 0.00 C ATOM 208 O PRO A 16 5.749 0.559 2.633 1.00 0.00 O ATOM 209 CB PRO A 16 6.888 -0.406 5.729 1.00 0.00 C ATOM 210 CG PRO A 16 6.897 0.621 6.816 1.00 0.00 C ATOM 211 CD PRO A 16 6.603 1.968 6.152 1.00 0.00 C ATOM 0 HA PRO A 16 8.351 0.187 4.193 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.899 -0.851 5.619 1.00 0.00 H new ATOM 0 HB3 PRO A 16 7.580 -1.218 5.951 1.00 0.00 H new ATOM 0 HG2 PRO A 16 6.147 0.390 7.572 1.00 0.00 H new ATOM 0 HG3 PRO A 16 7.863 0.641 7.321 1.00 0.00 H new ATOM 0 HD2 PRO A 16 5.548 2.229 6.230 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.166 2.775 6.621 1.00 0.00 H new ATOM 219 N ARG A 17 6.702 -1.414 2.864 1.00 0.00 N ATOM 220 CA ARG A 17 5.992 -1.972 1.685 1.00 0.00 C ATOM 221 C ARG A 17 5.161 -3.205 2.064 1.00 0.00 C ATOM 222 O ARG A 17 5.461 -3.907 3.009 1.00 0.00 O ATOM 223 CB ARG A 17 7.017 -2.345 0.624 1.00 0.00 C ATOM 224 CG ARG A 17 6.352 -3.105 -0.528 1.00 0.00 C ATOM 225 CD ARG A 17 7.387 -3.387 -1.619 1.00 0.00 C ATOM 226 NE ARG A 17 8.517 -4.170 -1.043 1.00 0.00 N ATOM 227 CZ ARG A 17 9.445 -4.650 -1.824 1.00 0.00 C ATOM 228 NH1 ARG A 17 9.328 -4.543 -3.121 1.00 0.00 N ATOM 229 NH2 ARG A 17 10.483 -5.253 -1.311 1.00 0.00 N ATOM 0 H ARG A 17 7.328 -2.067 3.335 1.00 0.00 H new ATOM 0 HA ARG A 17 5.307 -1.217 1.299 1.00 0.00 H new ATOM 0 HB2 ARG A 17 7.497 -1.444 0.242 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.800 -2.960 1.068 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.928 -4.041 -0.164 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.528 -2.520 -0.936 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.927 -3.941 -2.437 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.756 -2.450 -2.036 1.00 0.00 H new ATOM 0 HE ARG A 17 8.565 -4.331 -0.037 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.511 -4.084 -3.523 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.054 -4.918 -3.731 1.00 0.00 H new ATOM 0 HH21 ARG A 17 10.569 -5.349 -0.299 1.00 0.00 H new ATOM 0 HH22 ARG A 17 11.208 -5.628 -1.922 1.00 0.00 H new ATOM 243 N CYS A 18 4.113 -3.468 1.320 1.00 0.00 N ATOM 244 CA CYS A 18 3.253 -4.635 1.600 1.00 0.00 C ATOM 245 C CYS A 18 4.059 -5.913 1.352 1.00 0.00 C ATOM 246 O CYS A 18 4.943 -5.949 0.521 1.00 0.00 O ATOM 247 CB CYS A 18 2.068 -4.592 0.653 1.00 0.00 C ATOM 248 SG CYS A 18 1.372 -2.918 0.530 1.00 0.00 S ATOM 0 H CYS A 18 3.822 -2.907 0.520 1.00 0.00 H new ATOM 0 HA CYS A 18 2.906 -4.618 2.633 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.379 -4.931 -0.335 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.299 -5.282 1.000 1.00 0.00 H new ATOM 253 N CYS A 19 3.778 -6.960 2.077 1.00 0.00 N ATOM 254 CA CYS A 19 4.560 -8.220 1.879 1.00 0.00 C ATOM 255 C CYS A 19 3.936 -9.095 0.780 1.00 0.00 C ATOM 256 O CYS A 19 3.151 -8.648 -0.038 1.00 0.00 O ATOM 257 CB CYS A 19 4.613 -9.008 3.193 1.00 0.00 C ATOM 258 SG CYS A 19 6.319 -9.047 3.805 1.00 0.00 S ATOM 0 H CYS A 19 3.050 -7.002 2.791 1.00 0.00 H new ATOM 0 HA CYS A 19 5.569 -7.948 1.569 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.960 -8.546 3.933 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.248 -10.023 3.036 1.00 0.00 H new ATOM 263 N SER A 20 4.298 -10.348 0.767 1.00 0.00 N ATOM 264 CA SER A 20 3.764 -11.285 -0.264 1.00 0.00 C ATOM 265 C SER A 20 2.275 -11.534 -0.024 1.00 0.00 C ATOM 266 O SER A 20 1.805 -11.533 1.096 1.00 0.00 O ATOM 267 CB SER A 20 4.516 -12.616 -0.183 1.00 0.00 C ATOM 268 OG SER A 20 5.801 -12.469 -0.773 1.00 0.00 O ATOM 0 H SER A 20 4.947 -10.768 1.433 1.00 0.00 H new ATOM 0 HA SER A 20 3.901 -10.842 -1.251 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.615 -12.928 0.857 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.954 -13.396 -0.698 1.00 0.00 H new ATOM 0 HG SER A 20 6.284 -13.320 -0.720 1.00 0.00 H new ATOM 274 N GLY A 21 1.530 -11.744 -1.074 1.00 0.00 N ATOM 275 CA GLY A 21 0.073 -11.991 -0.916 1.00 0.00 C ATOM 276 C GLY A 21 -0.638 -10.658 -0.694 1.00 0.00 C ATOM 277 O GLY A 21 -1.849 -10.598 -0.608 1.00 0.00 O ATOM 0 H GLY A 21 1.870 -11.755 -2.036 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -0.323 -12.485 -1.803 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.106 -12.658 -0.073 1.00 0.00 H new ATOM 281 N LEU A 22 0.108 -9.586 -0.594 1.00 0.00 N ATOM 282 CA LEU A 22 -0.517 -8.251 -0.371 1.00 0.00 C ATOM 283 C LEU A 22 -0.259 -7.373 -1.603 1.00 0.00 C ATOM 284 O LEU A 22 0.713 -7.553 -2.309 1.00 0.00 O ATOM 285 CB LEU A 22 0.108 -7.615 0.874 1.00 0.00 C ATOM 286 CG LEU A 22 0.004 -8.595 2.066 1.00 0.00 C ATOM 287 CD1 LEU A 22 1.219 -8.442 2.986 1.00 0.00 C ATOM 288 CD2 LEU A 22 -1.268 -8.301 2.870 1.00 0.00 C ATOM 0 H LEU A 22 1.126 -9.581 -0.658 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.592 -8.350 -0.221 1.00 0.00 H new ATOM 0 HB2 LEU A 22 1.152 -7.368 0.683 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.402 -6.681 1.112 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.030 -9.612 1.676 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.133 -9.138 3.821 1.00 0.00 H new ATOM 0 HD12 LEU A 22 2.129 -8.658 2.426 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.261 -7.422 3.367 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.337 -8.994 3.709 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.232 -7.279 3.246 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.140 -8.421 2.228 1.00 0.00 H new ATOM 300 N LYS A 23 -1.130 -6.439 -1.880 1.00 0.00 N ATOM 301 CA LYS A 23 -0.947 -5.561 -3.082 1.00 0.00 C ATOM 302 C LYS A 23 -1.223 -4.107 -2.724 1.00 0.00 C ATOM 303 O LYS A 23 -2.324 -3.744 -2.367 1.00 0.00 O ATOM 304 CB LYS A 23 -1.917 -5.991 -4.166 1.00 0.00 C ATOM 305 CG LYS A 23 -1.574 -7.406 -4.650 1.00 0.00 C ATOM 306 CD LYS A 23 -0.233 -7.411 -5.394 1.00 0.00 C ATOM 307 CE LYS A 23 0.068 -8.828 -5.885 1.00 0.00 C ATOM 308 NZ LYS A 23 0.443 -9.686 -4.724 1.00 0.00 N ATOM 0 H LYS A 23 -1.964 -6.243 -1.326 1.00 0.00 H new ATOM 0 HA LYS A 23 0.081 -5.655 -3.433 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.937 -5.967 -3.782 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.874 -5.292 -5.001 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.527 -8.086 -3.799 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.362 -7.773 -5.307 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.270 -6.722 -6.238 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.563 -7.066 -4.734 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.804 -9.242 -6.391 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.879 -8.808 -6.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.327 -10.191 -4.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.578 -9.091 -3.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.314 -10.376 -4.543 1.00 0.00 H new ATOM 322 N CYS A 24 -0.245 -3.259 -2.825 1.00 0.00 N ATOM 323 CA CYS A 24 -0.488 -1.837 -2.482 1.00 0.00 C ATOM 324 C CYS A 24 -1.347 -1.179 -3.564 1.00 0.00 C ATOM 325 O CYS A 24 -0.848 -0.486 -4.430 1.00 0.00 O ATOM 326 CB CYS A 24 0.850 -1.096 -2.359 1.00 0.00 C ATOM 327 SG CYS A 24 0.626 0.400 -1.365 1.00 0.00 S ATOM 0 H CYS A 24 0.703 -3.485 -3.127 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.015 -1.786 -1.529 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.595 -1.744 -1.897 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.225 -0.835 -3.349 1.00 0.00 H new ATOM 332 N LYS A 25 -2.641 -1.373 -3.516 1.00 0.00 N ATOM 333 CA LYS A 25 -3.523 -0.747 -4.524 1.00 0.00 C ATOM 334 C LYS A 25 -3.920 0.647 -4.048 1.00 0.00 C ATOM 335 O LYS A 25 -4.259 0.852 -2.899 1.00 0.00 O ATOM 336 CB LYS A 25 -4.789 -1.588 -4.706 1.00 0.00 C ATOM 337 CG LYS A 25 -4.592 -2.622 -5.819 1.00 0.00 C ATOM 338 CD LYS A 25 -5.880 -3.440 -5.988 1.00 0.00 C ATOM 339 CE LYS A 25 -5.735 -4.387 -7.183 1.00 0.00 C ATOM 340 NZ LYS A 25 -7.024 -5.104 -7.413 1.00 0.00 N ATOM 0 H LYS A 25 -3.118 -1.941 -2.816 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.991 -0.683 -5.473 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.034 -2.093 -3.772 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.631 -0.940 -4.949 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.340 -2.122 -6.754 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.759 -3.281 -5.575 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.082 -4.011 -5.081 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -6.729 -2.773 -6.141 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.456 -3.824 -8.074 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.936 -5.105 -6.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.924 -5.747 -8.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.272 -5.653 -6.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.776 -4.413 -7.610 1.00 0.00 H new ATOM 354 N GLU A 26 -3.892 1.600 -4.931 1.00 0.00 N ATOM 355 CA GLU A 26 -4.275 2.975 -4.567 1.00 0.00 C ATOM 356 C GLU A 26 -5.755 3.188 -4.889 1.00 0.00 C ATOM 357 O GLU A 26 -6.203 2.919 -5.986 1.00 0.00 O ATOM 358 CB GLU A 26 -3.432 3.956 -5.373 1.00 0.00 C ATOM 359 CG GLU A 26 -3.792 5.389 -4.987 1.00 0.00 C ATOM 360 CD GLU A 26 -2.929 6.362 -5.790 1.00 0.00 C ATOM 361 OE1 GLU A 26 -3.241 6.582 -6.949 1.00 0.00 O ATOM 362 OE2 GLU A 26 -1.967 6.868 -5.235 1.00 0.00 O ATOM 0 H GLU A 26 -3.614 1.476 -5.905 1.00 0.00 H new ATOM 0 HA GLU A 26 -4.108 3.137 -3.502 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -2.373 3.776 -5.189 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -3.601 3.804 -6.439 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -4.848 5.576 -5.182 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -3.633 5.541 -3.919 1.00 0.00 H new ATOM 369 N LEU A 27 -6.519 3.673 -3.949 1.00 0.00 N ATOM 370 CA LEU A 27 -7.962 3.910 -4.209 1.00 0.00 C ATOM 371 C LEU A 27 -8.169 5.380 -4.573 1.00 0.00 C ATOM 372 O LEU A 27 -9.181 5.762 -5.126 1.00 0.00 O ATOM 373 CB LEU A 27 -8.743 3.571 -2.950 1.00 0.00 C ATOM 374 CG LEU A 27 -9.412 2.197 -3.085 1.00 0.00 C ATOM 375 CD1 LEU A 27 -10.078 1.819 -1.755 1.00 0.00 C ATOM 376 CD2 LEU A 27 -10.475 2.231 -4.199 1.00 0.00 C ATOM 0 H LEU A 27 -6.202 3.915 -3.010 1.00 0.00 H new ATOM 0 HA LEU A 27 -8.309 3.286 -5.033 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -8.075 3.573 -2.089 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -9.500 4.334 -2.768 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.653 1.457 -3.340 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -10.553 0.843 -1.851 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -9.324 1.780 -0.969 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -10.830 2.565 -1.500 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -10.943 1.250 -4.285 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -11.234 2.975 -3.955 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -10.002 2.492 -5.146 1.00 0.00 H new ATOM 388 N SER A 28 -7.203 6.200 -4.269 1.00 0.00 N ATOM 389 CA SER A 28 -7.305 7.649 -4.590 1.00 0.00 C ATOM 390 C SER A 28 -5.953 8.302 -4.299 1.00 0.00 C ATOM 391 O SER A 28 -4.955 7.630 -4.152 1.00 0.00 O ATOM 392 CB SER A 28 -8.390 8.300 -3.733 1.00 0.00 C ATOM 393 OG SER A 28 -9.515 7.434 -3.658 1.00 0.00 O ATOM 0 H SER A 28 -6.337 5.924 -3.806 1.00 0.00 H new ATOM 0 HA SER A 28 -7.568 7.780 -5.640 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.006 8.503 -2.733 1.00 0.00 H new ATOM 0 HB3 SER A 28 -8.683 9.258 -4.163 1.00 0.00 H new ATOM 0 HG SER A 28 -9.691 7.049 -4.542 1.00 0.00 H new ATOM 399 N ILE A 29 -5.903 9.599 -4.217 1.00 0.00 N ATOM 400 CA ILE A 29 -4.597 10.260 -3.946 1.00 0.00 C ATOM 401 C ILE A 29 -4.067 9.835 -2.574 1.00 0.00 C ATOM 402 O ILE A 29 -2.914 9.483 -2.429 1.00 0.00 O ATOM 403 CB ILE A 29 -4.789 11.763 -3.965 1.00 0.00 C ATOM 404 CG1 ILE A 29 -5.362 12.194 -5.322 1.00 0.00 C ATOM 405 CG2 ILE A 29 -3.454 12.471 -3.706 1.00 0.00 C ATOM 406 CD1 ILE A 29 -4.421 11.777 -6.460 1.00 0.00 C ATOM 0 H ILE A 29 -6.700 10.226 -4.324 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.879 9.965 -4.711 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.489 12.042 -3.177 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.343 11.742 -5.469 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.504 13.275 -5.337 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.605 13.550 -3.722 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.067 12.173 -2.731 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -2.739 12.193 -4.480 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.843 12.091 -7.415 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.449 12.250 -6.320 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.301 10.694 -6.455 1.00 0.00 H new ATOM 418 N TRP A 30 -4.892 9.884 -1.562 1.00 0.00 N ATOM 419 CA TRP A 30 -4.445 9.508 -0.206 1.00 0.00 C ATOM 420 C TRP A 30 -5.042 8.154 0.201 1.00 0.00 C ATOM 421 O TRP A 30 -4.765 7.651 1.273 1.00 0.00 O ATOM 422 CB TRP A 30 -4.940 10.580 0.760 1.00 0.00 C ATOM 423 CG TRP A 30 -5.367 11.795 0.000 1.00 0.00 C ATOM 424 CD1 TRP A 30 -4.598 12.888 -0.218 1.00 0.00 C ATOM 425 CD2 TRP A 30 -6.647 12.060 -0.643 1.00 0.00 C ATOM 426 NE1 TRP A 30 -5.325 13.806 -0.954 1.00 0.00 N ATOM 427 CE2 TRP A 30 -6.594 13.340 -1.241 1.00 0.00 C ATOM 428 CE3 TRP A 30 -7.836 11.319 -0.766 1.00 0.00 C ATOM 429 CZ2 TRP A 30 -7.684 13.869 -1.935 1.00 0.00 C ATOM 430 CZ3 TRP A 30 -8.934 11.847 -1.463 1.00 0.00 C ATOM 431 CH2 TRP A 30 -8.857 13.119 -2.047 1.00 0.00 C ATOM 0 H TRP A 30 -5.868 10.174 -1.627 1.00 0.00 H new ATOM 0 HA TRP A 30 -3.358 9.428 -0.185 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -5.775 10.196 1.346 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -4.149 10.840 1.464 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -3.583 13.021 0.126 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -4.968 14.715 -1.249 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -7.905 10.337 -0.321 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -7.621 14.850 -2.382 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -9.843 11.270 -1.550 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -9.705 13.519 -2.584 1.00 0.00 H new ATOM 442 N ASP A 31 -5.879 7.569 -0.619 1.00 0.00 N ATOM 443 CA ASP A 31 -6.499 6.264 -0.230 1.00 0.00 C ATOM 444 C ASP A 31 -5.764 5.096 -0.898 1.00 0.00 C ATOM 445 O ASP A 31 -5.888 4.864 -2.079 1.00 0.00 O ATOM 446 CB ASP A 31 -7.968 6.250 -0.661 1.00 0.00 C ATOM 447 CG ASP A 31 -8.753 7.249 0.189 1.00 0.00 C ATOM 448 OD1 ASP A 31 -8.179 7.776 1.128 1.00 0.00 O ATOM 449 OD2 ASP A 31 -9.917 7.463 -0.108 1.00 0.00 O ATOM 0 H ASP A 31 -6.158 7.933 -1.530 1.00 0.00 H new ATOM 0 HA ASP A 31 -6.426 6.152 0.852 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -8.052 6.508 -1.717 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -8.384 5.249 -0.544 1.00 0.00 H new ATOM 454 N SER A 32 -5.015 4.349 -0.131 1.00 0.00 N ATOM 455 CA SER A 32 -4.280 3.170 -0.686 1.00 0.00 C ATOM 456 C SER A 32 -4.248 2.083 0.401 1.00 0.00 C ATOM 457 O SER A 32 -4.164 2.394 1.569 1.00 0.00 O ATOM 458 CB SER A 32 -2.846 3.580 -1.039 1.00 0.00 C ATOM 459 OG SER A 32 -2.862 4.812 -1.746 1.00 0.00 O ATOM 0 H SER A 32 -4.878 4.506 0.868 1.00 0.00 H new ATOM 0 HA SER A 32 -4.773 2.800 -1.585 1.00 0.00 H new ATOM 0 HB2 SER A 32 -2.251 3.678 -0.131 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.375 2.807 -1.646 1.00 0.00 H new ATOM 0 HG SER A 32 -1.944 5.073 -1.969 1.00 0.00 H new ATOM 465 N ARG A 33 -4.309 0.819 0.061 1.00 0.00 N ATOM 466 CA ARG A 33 -4.276 -0.221 1.128 1.00 0.00 C ATOM 467 C ARG A 33 -3.532 -1.442 0.611 1.00 0.00 C ATOM 468 O ARG A 33 -3.632 -1.800 -0.548 1.00 0.00 O ATOM 469 CB ARG A 33 -5.708 -0.598 1.515 1.00 0.00 C ATOM 470 CG ARG A 33 -6.338 0.517 2.361 1.00 0.00 C ATOM 471 CD ARG A 33 -7.810 0.187 2.637 1.00 0.00 C ATOM 472 NE ARG A 33 -8.391 1.206 3.563 1.00 0.00 N ATOM 473 CZ ARG A 33 -8.738 2.389 3.124 1.00 0.00 C ATOM 474 NH1 ARG A 33 -8.535 2.721 1.878 1.00 0.00 N ATOM 475 NH2 ARG A 33 -9.282 3.247 3.944 1.00 0.00 N ATOM 0 H ARG A 33 -4.379 0.469 -0.894 1.00 0.00 H new ATOM 0 HA ARG A 33 -3.762 0.165 2.009 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.304 -0.764 0.617 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.707 -1.533 2.075 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.797 0.623 3.301 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -6.261 1.471 1.839 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.370 0.170 1.702 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.893 -0.807 3.076 1.00 0.00 H new ATOM 0 HE ARG A 33 -8.519 0.977 4.549 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.102 2.056 1.237 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -8.809 3.646 1.545 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -9.434 2.994 4.920 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -9.555 4.171 3.608 1.00 0.00 H new ATOM 489 N CYS A 34 -2.784 -2.089 1.451 1.00 0.00 N ATOM 490 CA CYS A 34 -2.042 -3.283 0.987 1.00 0.00 C ATOM 491 C CYS A 34 -3.007 -4.384 0.603 1.00 0.00 C ATOM 492 O CYS A 34 -3.743 -4.889 1.422 1.00 0.00 O ATOM 493 CB CYS A 34 -1.117 -3.785 2.074 1.00 0.00 C ATOM 494 SG CYS A 34 0.281 -2.650 2.214 1.00 0.00 S ATOM 0 H CYS A 34 -2.655 -1.844 2.433 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.451 -3.000 0.116 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.649 -3.848 3.023 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.766 -4.790 1.838 1.00 0.00 H new ATOM 499 N LEU A 35 -2.986 -4.739 -0.650 1.00 0.00 N ATOM 500 CA LEU A 35 -3.871 -5.825 -1.200 1.00 0.00 C ATOM 501 C LEU A 35 -4.899 -5.193 -2.124 1.00 0.00 C ATOM 502 O LEU A 35 -5.237 -5.737 -3.156 1.00 0.00 O ATOM 503 CB LEU A 35 -4.583 -6.589 -0.066 1.00 0.00 C ATOM 504 CG LEU A 35 -5.083 -8.000 -0.507 1.00 0.00 C ATOM 505 CD1 LEU A 35 -4.495 -8.438 -1.856 1.00 0.00 C ATOM 506 CD2 LEU A 35 -4.693 -9.042 0.556 1.00 0.00 C ATOM 0 H LEU A 35 -2.374 -4.312 -1.345 1.00 0.00 H new ATOM 0 HA LEU A 35 -3.258 -6.540 -1.749 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -3.900 -6.698 0.777 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -5.431 -6.001 0.285 1.00 0.00 H new ATOM 0 HG LEU A 35 -6.166 -7.934 -0.614 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -4.875 -9.426 -2.115 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -4.783 -7.724 -2.628 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -3.408 -8.475 -1.784 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -5.043 -10.027 0.246 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -3.609 -9.061 0.667 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -5.150 -8.778 1.509 1.00 0.00 H new HETATM 518 N NH2 A 36 -5.395 -4.041 -1.812 1.00 0.00 N TER 521 NH2 A 36