USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 343 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 32 SER OG : rot 131:sc= 0.0363 USER MOD Set 1.2: A 44 THR OG1 : rot -132:sc= -2.41! USER MOD Single : A 1 LYS N :NH3+ -123:sc= 0.139 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0203) USER MOD Single : A 2 THR OG1 : rot -103:sc= -4.61! USER MOD Single : A 5 ASN :FLIP amide:sc= -0.0625 F(o=-0.78,f=-0.062) USER MOD Single : A 7 SER OG : rot -120:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 162:sc= -0.0734 (180deg=-0.488) USER MOD Single : A 19 ASN :FLIP amide:sc= -0.83 F(o=-8!,f=-0.83) USER MOD Single : A 21 ASN :FLIP amide:sc= -0.384 F(o=-1.8!,f=-0.38) USER MOD Single : A 22 LYS NZ :NH3+ -164:sc=-0.00827 (180deg=-0.129) USER MOD Single : A 23 HIS : no HE2:sc= -0.758! C(o=-0.76!,f=-9.2!) USER MOD Single : A 26 ASN :FLIP amide:sc= -0.135 F(o=-1.3!,f=-0.14) USER MOD Single : A 27 ASN : amide:sc= -1.28! X(o=-1.3!,f=-0.89) USER MOD Single : A 29 HIS : no HE2:sc= 0.0165 X(o=0.016,f=-0.11) USER MOD Single : A 45 ASN : amide:sc= -5.25! C(o=-5.2!,f=-6.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 13.231 6.813 6.111 1.00 0.00 N ATOM 2 CA LYS A 1 12.445 5.755 5.443 1.00 0.00 C ATOM 3 C LYS A 1 12.498 5.946 3.933 1.00 0.00 C ATOM 4 O LYS A 1 13.179 6.844 3.439 1.00 0.00 O ATOM 5 CB LYS A 1 10.989 5.776 5.919 1.00 0.00 C ATOM 6 CG LYS A 1 10.217 6.999 5.466 1.00 0.00 C ATOM 7 CD LYS A 1 8.756 6.917 5.870 1.00 0.00 C ATOM 8 CE LYS A 1 7.933 8.021 5.226 1.00 0.00 C ATOM 9 NZ LYS A 1 8.378 9.376 5.641 1.00 0.00 N1+ ATOM 0 H1 LYS A 1 13.964 6.377 6.707 1.00 0.00 H new ATOM 0 H2 LYS A 1 13.682 7.416 5.393 1.00 0.00 H new ATOM 0 H3 LYS A 1 12.602 7.391 6.703 1.00 0.00 H new ATOM 0 HA LYS A 1 12.878 4.789 5.701 1.00 0.00 H new ATOM 0 HB2 LYS A 1 10.484 4.882 5.553 1.00 0.00 H new ATOM 0 HB3 LYS A 1 10.971 5.729 7.008 1.00 0.00 H new ATOM 0 HG2 LYS A 1 10.665 7.894 5.898 1.00 0.00 H new ATOM 0 HG3 LYS A 1 10.291 7.096 4.383 1.00 0.00 H new ATOM 0 HD2 LYS A 1 8.352 5.946 5.582 1.00 0.00 H new ATOM 0 HD3 LYS A 1 8.674 6.987 6.955 1.00 0.00 H new ATOM 0 HE2 LYS A 1 8.001 7.936 4.142 1.00 0.00 H new ATOM 0 HE3 LYS A 1 6.884 7.889 5.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 7.734 10.090 5.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 8.369 9.442 6.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 9.343 9.547 5.292 1.00 0.00 H new ATOM 25 N THR A 2 11.760 5.121 3.210 1.00 0.00 N ATOM 26 CA THR A 2 11.701 5.208 1.767 1.00 0.00 C ATOM 27 C THR A 2 10.417 5.893 1.337 1.00 0.00 C ATOM 28 O THR A 2 9.609 6.275 2.187 1.00 0.00 O ATOM 29 CB THR A 2 11.802 3.824 1.135 1.00 0.00 C ATOM 30 OG1 THR A 2 11.134 2.874 1.967 1.00 0.00 O ATOM 31 CG2 THR A 2 13.254 3.420 0.946 1.00 0.00 C ATOM 0 H THR A 2 11.188 4.376 3.608 1.00 0.00 H new ATOM 0 HA THR A 2 12.549 5.800 1.423 1.00 0.00 H new ATOM 0 HB THR A 2 11.327 3.850 0.154 1.00 0.00 H new ATOM 0 HG1 THR A 2 11.797 2.356 2.469 1.00 0.00 H new ATOM 0 HG21 THR A 2 13.300 2.429 0.494 1.00 0.00 H new ATOM 0 HG22 THR A 2 13.750 4.140 0.295 1.00 0.00 H new ATOM 0 HG23 THR A 2 13.755 3.401 1.914 1.00 0.00 H new ATOM 39 N CYS A 3 10.260 6.105 0.041 1.00 0.00 N ATOM 40 CA CYS A 3 9.077 6.769 -0.485 1.00 0.00 C ATOM 41 C CYS A 3 7.821 6.054 -0.005 1.00 0.00 C ATOM 42 O CYS A 3 7.552 4.913 -0.381 1.00 0.00 O ATOM 43 CB CYS A 3 9.115 6.785 -2.013 1.00 0.00 C ATOM 44 SG CYS A 3 10.668 7.438 -2.706 1.00 0.00 S ATOM 0 H CYS A 3 10.938 5.827 -0.668 1.00 0.00 H new ATOM 0 HA CYS A 3 9.062 7.797 -0.122 1.00 0.00 H new ATOM 0 HB2 CYS A 3 8.963 5.770 -2.381 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.283 7.386 -2.381 1.00 0.00 H new ATOM 49 N GLU A 4 7.059 6.728 0.827 1.00 0.00 N ATOM 50 CA GLU A 4 5.890 6.132 1.433 1.00 0.00 C ATOM 51 C GLU A 4 4.675 6.980 1.158 1.00 0.00 C ATOM 52 O GLU A 4 4.749 8.212 1.170 1.00 0.00 O ATOM 53 CB GLU A 4 6.091 5.998 2.942 1.00 0.00 C ATOM 54 CG GLU A 4 4.912 5.379 3.684 1.00 0.00 C ATOM 55 CD GLU A 4 5.132 5.389 5.183 1.00 0.00 C ATOM 56 OE1 GLU A 4 4.588 6.281 5.863 1.00 0.00 O ATOM 57 OE2 GLU A 4 5.877 4.524 5.687 1.00 0.00 O1- ATOM 0 H GLU A 4 7.230 7.696 1.101 1.00 0.00 H new ATOM 0 HA GLU A 4 5.740 5.142 1.003 1.00 0.00 H new ATOM 0 HB2 GLU A 4 6.978 5.392 3.125 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.288 6.986 3.359 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.001 5.929 3.445 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.764 4.354 3.344 1.00 0.00 H new ATOM 64 N ASN A 5 3.569 6.329 0.893 1.00 0.00 N ATOM 65 CA ASN A 5 2.310 7.019 0.790 1.00 0.00 C ATOM 66 C ASN A 5 1.210 6.150 1.334 1.00 0.00 C ATOM 67 O ASN A 5 1.326 4.923 1.388 1.00 0.00 O ATOM 68 CB ASN A 5 1.986 7.425 -0.649 1.00 0.00 C ATOM 69 CG ASN A 5 1.591 6.258 -1.538 1.00 0.00 C ATOM 70 OD1 ASN A 5 0.317 5.896 -1.497 1.00 0.00 O flip ATOM 71 ND2 ASN A 5 2.423 5.689 -2.248 1.00 0.00 N flip ATOM 0 H ASN A 5 3.517 5.321 0.745 1.00 0.00 H new ATOM 0 HA ASN A 5 2.389 7.934 1.376 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.175 8.153 -0.638 1.00 0.00 H new ATOM 0 HB3 ASN A 5 2.854 7.922 -1.081 1.00 0.00 H new ATOM 0 HD21 ASN A 5 3.394 6.002 -2.247 1.00 0.00 H new ATOM 0 HD22 ASN A 5 2.141 4.905 -2.836 1.00 0.00 H new ATOM 78 N LEU A 6 0.155 6.798 1.751 1.00 0.00 N ATOM 79 CA LEU A 6 -1.019 6.111 2.218 1.00 0.00 C ATOM 80 C LEU A 6 -1.899 5.848 1.011 1.00 0.00 C ATOM 81 O LEU A 6 -2.142 6.755 0.231 1.00 0.00 O ATOM 82 CB LEU A 6 -1.733 6.960 3.272 1.00 0.00 C ATOM 83 CG LEU A 6 -2.273 6.191 4.486 1.00 0.00 C ATOM 84 CD1 LEU A 6 -3.012 7.128 5.425 1.00 0.00 C ATOM 85 CD2 LEU A 6 -3.186 5.085 4.050 1.00 0.00 C ATOM 0 H LEU A 6 0.085 7.815 1.776 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.765 5.164 2.694 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.042 7.725 3.626 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.564 7.479 2.794 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.424 5.757 5.015 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.388 6.565 6.280 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.332 7.905 5.773 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.848 7.587 4.897 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.557 4.553 4.926 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.026 5.504 3.497 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.639 4.393 3.410 1.00 0.00 H new ATOM 97 N SER A 7 -2.302 4.605 0.825 1.00 0.00 N ATOM 98 CA SER A 7 -3.023 4.199 -0.362 1.00 0.00 C ATOM 99 C SER A 7 -4.533 4.295 -0.172 1.00 0.00 C ATOM 100 O SER A 7 -5.036 4.276 0.956 1.00 0.00 O ATOM 101 CB SER A 7 -2.645 2.763 -0.704 1.00 0.00 C ATOM 102 OG SER A 7 -1.238 2.605 -0.785 1.00 0.00 O ATOM 0 H SER A 7 -2.138 3.851 1.492 1.00 0.00 H new ATOM 0 HA SER A 7 -2.748 4.873 -1.173 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.046 2.089 0.053 1.00 0.00 H new ATOM 0 HB3 SER A 7 -3.100 2.481 -1.654 1.00 0.00 H new ATOM 0 HG SER A 7 -0.994 2.299 -1.683 1.00 0.00 H new ATOM 108 N GLY A 8 -5.240 4.396 -1.290 1.00 0.00 N ATOM 109 CA GLY A 8 -6.685 4.364 -1.274 1.00 0.00 C ATOM 110 C GLY A 8 -7.280 5.707 -1.580 1.00 0.00 C ATOM 111 O GLY A 8 -7.111 6.231 -2.682 1.00 0.00 O ATOM 0 H GLY A 8 -4.829 4.501 -2.218 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.040 3.636 -2.003 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.029 4.029 -0.296 1.00 0.00 H new ATOM 115 N THR A 9 -7.985 6.268 -0.614 1.00 0.00 N ATOM 116 CA THR A 9 -8.481 7.625 -0.743 1.00 0.00 C ATOM 117 C THR A 9 -7.289 8.573 -0.815 1.00 0.00 C ATOM 118 O THR A 9 -7.332 9.617 -1.469 1.00 0.00 O ATOM 119 CB THR A 9 -9.411 8.011 0.439 1.00 0.00 C ATOM 120 OG1 THR A 9 -9.992 9.303 0.221 1.00 0.00 O ATOM 121 CG2 THR A 9 -8.656 8.022 1.760 1.00 0.00 C ATOM 0 H THR A 9 -8.226 5.807 0.264 1.00 0.00 H new ATOM 0 HA THR A 9 -9.076 7.699 -1.653 1.00 0.00 H new ATOM 0 HB THR A 9 -10.198 7.258 0.490 1.00 0.00 H new ATOM 0 HG1 THR A 9 -10.576 9.530 0.974 1.00 0.00 H new ATOM 0 HG21 THR A 9 -9.337 8.296 2.566 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.246 7.031 1.953 1.00 0.00 H new ATOM 0 HG23 THR A 9 -7.844 8.747 1.709 1.00 0.00 H new ATOM 129 N PHE A 10 -6.219 8.174 -0.142 1.00 0.00 N ATOM 130 CA PHE A 10 -4.984 8.925 -0.124 1.00 0.00 C ATOM 131 C PHE A 10 -4.048 8.481 -1.237 1.00 0.00 C ATOM 132 O PHE A 10 -3.972 7.298 -1.552 1.00 0.00 O ATOM 133 CB PHE A 10 -4.281 8.746 1.221 1.00 0.00 C ATOM 134 CG PHE A 10 -4.888 9.538 2.336 1.00 0.00 C ATOM 135 CD1 PHE A 10 -4.675 10.899 2.414 1.00 0.00 C ATOM 136 CD2 PHE A 10 -5.666 8.923 3.299 1.00 0.00 C ATOM 137 CE1 PHE A 10 -5.230 11.642 3.437 1.00 0.00 C ATOM 138 CE2 PHE A 10 -6.225 9.658 4.326 1.00 0.00 C ATOM 139 CZ PHE A 10 -6.008 11.021 4.395 1.00 0.00 C ATOM 0 H PHE A 10 -6.189 7.315 0.408 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.234 9.975 -0.277 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.296 7.690 1.489 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -3.235 9.032 1.113 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.068 11.388 1.667 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.838 7.858 3.248 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.056 12.707 3.488 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -6.831 9.168 5.074 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.445 11.599 5.196 1.00 0.00 H new ATOM 149 N LYS A 11 -3.391 9.464 -1.851 1.00 0.00 N ATOM 150 CA LYS A 11 -2.188 9.258 -2.668 1.00 0.00 C ATOM 151 C LYS A 11 -2.302 8.123 -3.699 1.00 0.00 C ATOM 152 O LYS A 11 -1.293 7.517 -4.063 1.00 0.00 O ATOM 153 CB LYS A 11 -0.974 8.999 -1.757 1.00 0.00 C ATOM 154 CG LYS A 11 -0.524 10.199 -0.921 1.00 0.00 C ATOM 155 CD LYS A 11 -1.390 10.428 0.310 1.00 0.00 C ATOM 156 CE LYS A 11 -0.972 11.683 1.061 1.00 0.00 C ATOM 157 NZ LYS A 11 -0.971 12.887 0.188 1.00 0.00 N1+ ATOM 0 H LYS A 11 -3.680 10.441 -1.796 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.062 10.177 -3.241 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.213 8.176 -1.084 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.138 8.672 -2.375 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.509 10.049 -0.608 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.542 11.094 -1.542 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.435 10.513 0.010 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.318 9.565 0.972 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.649 11.845 1.899 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.024 11.539 1.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.984 13.743 0.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.115 12.886 -0.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.813 12.874 -0.422 1.00 0.00 H new ATOM 171 N GLY A 12 -3.504 7.850 -4.183 1.00 0.00 N ATOM 172 CA GLY A 12 -3.671 6.809 -5.182 1.00 0.00 C ATOM 173 C GLY A 12 -4.225 5.519 -4.601 1.00 0.00 C ATOM 174 O GLY A 12 -3.727 5.017 -3.590 1.00 0.00 O ATOM 0 H GLY A 12 -4.363 8.325 -3.906 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.340 7.167 -5.964 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.709 6.606 -5.653 1.00 0.00 H new ATOM 178 N PRO A 13 -5.253 4.948 -5.244 1.00 0.00 N ATOM 179 CA PRO A 13 -5.944 3.749 -4.756 1.00 0.00 C ATOM 180 C PRO A 13 -5.143 2.462 -4.952 1.00 0.00 C ATOM 181 O PRO A 13 -4.233 2.398 -5.780 1.00 0.00 O ATOM 182 CB PRO A 13 -7.212 3.715 -5.609 1.00 0.00 C ATOM 183 CG PRO A 13 -6.829 4.383 -6.881 1.00 0.00 C ATOM 184 CD PRO A 13 -5.823 5.437 -6.513 1.00 0.00 C ATOM 0 HA PRO A 13 -6.119 3.799 -3.681 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -7.545 2.692 -5.784 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.033 4.238 -5.119 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -6.404 3.667 -7.584 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -7.699 4.827 -7.365 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -5.057 5.545 -7.281 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.292 6.413 -6.391 1.00 0.00 H new ATOM 192 N CYS A 14 -5.485 1.442 -4.170 1.00 0.00 N ATOM 193 CA CYS A 14 -4.874 0.127 -4.312 1.00 0.00 C ATOM 194 C CYS A 14 -5.948 -0.961 -4.480 1.00 0.00 C ATOM 195 O CYS A 14 -6.265 -1.338 -5.607 1.00 0.00 O ATOM 196 CB CYS A 14 -3.930 -0.177 -3.132 1.00 0.00 C ATOM 197 SG CYS A 14 -3.576 -1.960 -2.887 1.00 0.00 S ATOM 0 H CYS A 14 -6.184 1.503 -3.430 1.00 0.00 H new ATOM 0 HA CYS A 14 -4.267 0.129 -5.217 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.989 0.350 -3.290 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.370 0.223 -2.218 1.00 0.00 H new ATOM 202 N ILE A 15 -6.539 -1.441 -3.379 1.00 0.00 N ATOM 203 CA ILE A 15 -7.516 -2.539 -3.453 1.00 0.00 C ATOM 204 C ILE A 15 -8.568 -2.443 -2.343 1.00 0.00 C ATOM 205 O ILE A 15 -8.260 -2.088 -1.207 1.00 0.00 O ATOM 206 CB ILE A 15 -6.840 -3.921 -3.335 1.00 0.00 C ATOM 207 CG1 ILE A 15 -6.054 -4.011 -2.026 1.00 0.00 C ATOM 208 CG2 ILE A 15 -5.943 -4.210 -4.533 1.00 0.00 C ATOM 209 CD1 ILE A 15 -5.348 -5.328 -1.842 1.00 0.00 C ATOM 0 H ILE A 15 -6.362 -1.093 -2.437 1.00 0.00 H new ATOM 0 HA ILE A 15 -7.992 -2.439 -4.428 1.00 0.00 H new ATOM 0 HB ILE A 15 -7.621 -4.682 -3.327 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -5.320 -3.206 -1.996 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.735 -3.852 -1.190 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.484 -5.192 -4.415 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -6.539 -4.195 -5.446 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.164 -3.450 -4.596 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.810 -5.323 -0.894 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -6.080 -6.136 -1.840 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.642 -5.480 -2.658 1.00 0.00 H new ATOM 221 N PRO A 16 -9.818 -2.809 -2.643 1.00 0.00 N ATOM 222 CA PRO A 16 -10.929 -2.684 -1.699 1.00 0.00 C ATOM 223 C PRO A 16 -11.002 -3.834 -0.691 1.00 0.00 C ATOM 224 O PRO A 16 -11.859 -3.841 0.190 1.00 0.00 O ATOM 225 CB PRO A 16 -12.151 -2.694 -2.611 1.00 0.00 C ATOM 226 CG PRO A 16 -11.748 -3.520 -3.787 1.00 0.00 C ATOM 227 CD PRO A 16 -10.253 -3.384 -3.930 1.00 0.00 C ATOM 0 HA PRO A 16 -10.834 -1.792 -1.080 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -13.017 -3.122 -2.106 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -12.426 -1.684 -2.914 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -12.028 -4.563 -3.640 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -12.254 -3.179 -4.690 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -9.781 -4.349 -4.115 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -9.990 -2.735 -4.765 1.00 0.00 H new ATOM 235 N ASP A 17 -10.093 -4.794 -0.816 1.00 0.00 N ATOM 236 CA ASP A 17 -10.102 -5.978 0.046 1.00 0.00 C ATOM 237 C ASP A 17 -9.581 -5.664 1.453 1.00 0.00 C ATOM 238 O ASP A 17 -9.857 -6.397 2.399 1.00 0.00 O ATOM 239 CB ASP A 17 -9.273 -7.095 -0.588 1.00 0.00 C ATOM 240 CG ASP A 17 -9.942 -7.706 -1.804 1.00 0.00 C ATOM 241 OD1 ASP A 17 -10.064 -7.014 -2.836 1.00 0.00 O ATOM 242 OD2 ASP A 17 -10.335 -8.888 -1.739 1.00 0.00 O1- ATOM 0 H ASP A 17 -9.340 -4.779 -1.504 1.00 0.00 H new ATOM 0 HA ASP A 17 -11.136 -6.307 0.145 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -8.299 -6.700 -0.875 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -9.095 -7.874 0.153 1.00 0.00 H new ATOM 247 N GLY A 18 -8.819 -4.580 1.578 1.00 0.00 N ATOM 248 CA GLY A 18 -8.415 -4.086 2.892 1.00 0.00 C ATOM 249 C GLY A 18 -7.249 -4.823 3.512 1.00 0.00 C ATOM 250 O GLY A 18 -6.815 -4.511 4.615 1.00 0.00 O ATOM 0 H GLY A 18 -8.471 -4.031 0.792 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -8.156 -3.031 2.805 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.268 -4.150 3.567 1.00 0.00 H new ATOM 254 N ASN A 19 -6.727 -5.763 2.787 1.00 0.00 N ATOM 255 CA ASN A 19 -5.568 -6.530 3.195 1.00 0.00 C ATOM 256 C ASN A 19 -4.319 -5.856 2.660 1.00 0.00 C ATOM 257 O ASN A 19 -3.601 -6.407 1.825 1.00 0.00 O ATOM 258 CB ASN A 19 -5.692 -7.958 2.658 1.00 0.00 C ATOM 259 CG ASN A 19 -6.413 -8.010 1.322 1.00 0.00 C ATOM 260 OD1 ASN A 19 -6.260 -6.962 0.525 1.00 0.00 O flip ATOM 261 ND2 ASN A 19 -7.092 -8.983 1.008 1.00 0.00 N flip ATOM 0 H ASN A 19 -7.095 -6.032 1.874 1.00 0.00 H new ATOM 0 HA ASN A 19 -5.504 -6.575 4.282 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.697 -8.391 2.549 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -6.229 -8.571 3.382 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -7.184 -9.770 1.651 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -7.564 -9.005 0.104 1.00 0.00 H new ATOM 268 N CYS A 20 -4.101 -4.639 3.131 1.00 0.00 N ATOM 269 CA CYS A 20 -3.043 -3.790 2.640 1.00 0.00 C ATOM 270 C CYS A 20 -1.684 -4.464 2.681 1.00 0.00 C ATOM 271 O CYS A 20 -0.942 -4.440 1.690 1.00 0.00 O ATOM 272 CB CYS A 20 -3.011 -2.487 3.439 1.00 0.00 C ATOM 273 SG CYS A 20 -2.999 -2.674 5.252 1.00 0.00 S ATOM 0 H CYS A 20 -4.661 -4.215 3.871 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.258 -3.578 1.593 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.126 -1.923 3.144 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.878 -1.889 3.159 1.00 0.00 H new ATOM 278 N ASN A 21 -1.382 -5.090 3.807 1.00 0.00 N ATOM 279 CA ASN A 21 -0.042 -5.575 4.059 1.00 0.00 C ATOM 280 C ASN A 21 0.348 -6.661 3.073 1.00 0.00 C ATOM 281 O ASN A 21 1.318 -6.517 2.331 1.00 0.00 O ATOM 282 CB ASN A 21 0.097 -6.074 5.494 1.00 0.00 C ATOM 283 CG ASN A 21 1.438 -5.705 6.093 1.00 0.00 C ATOM 284 OD1 ASN A 21 1.970 -4.553 5.701 1.00 0.00 O flip ATOM 285 ND2 ASN A 21 1.989 -6.439 6.912 1.00 0.00 N flip ATOM 0 H ASN A 21 -2.048 -5.272 4.558 1.00 0.00 H new ATOM 0 HA ASN A 21 0.642 -4.738 3.921 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.702 -5.652 6.104 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.024 -7.157 5.515 1.00 0.00 H new ATOM 0 HD21 ASN A 21 1.548 -7.317 7.188 1.00 0.00 H new ATOM 0 HD22 ASN A 21 2.887 -6.170 7.315 1.00 0.00 H new ATOM 292 N LYS A 22 -0.431 -7.725 3.031 1.00 0.00 N ATOM 293 CA LYS A 22 -0.100 -8.859 2.186 1.00 0.00 C ATOM 294 C LYS A 22 -0.086 -8.491 0.705 1.00 0.00 C ATOM 295 O LYS A 22 0.724 -9.022 -0.048 1.00 0.00 O ATOM 296 CB LYS A 22 -1.052 -10.034 2.428 1.00 0.00 C ATOM 297 CG LYS A 22 -2.377 -9.655 3.074 1.00 0.00 C ATOM 298 CD LYS A 22 -3.326 -10.841 3.102 1.00 0.00 C ATOM 299 CE LYS A 22 -4.371 -10.705 4.197 1.00 0.00 C ATOM 300 NZ LYS A 22 -3.787 -10.912 5.549 1.00 0.00 N1+ ATOM 0 H LYS A 22 -1.292 -7.829 3.568 1.00 0.00 H new ATOM 0 HA LYS A 22 0.909 -9.165 2.463 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.254 -10.522 1.475 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.551 -10.766 3.061 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.202 -9.300 4.090 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.833 -8.833 2.523 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.822 -10.932 2.136 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.757 -11.758 3.255 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.825 -9.715 4.145 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.168 -11.430 4.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.550 -11.081 6.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.150 -11.734 5.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.251 -10.066 5.829 1.00 0.00 H new ATOM 314 N HIS A 23 -0.946 -7.574 0.279 1.00 0.00 N ATOM 315 CA HIS A 23 -0.982 -7.214 -1.134 1.00 0.00 C ATOM 316 C HIS A 23 0.359 -6.641 -1.573 1.00 0.00 C ATOM 317 O HIS A 23 0.982 -7.146 -2.505 1.00 0.00 O ATOM 318 CB HIS A 23 -2.094 -6.220 -1.453 1.00 0.00 C ATOM 319 CG HIS A 23 -2.245 -5.975 -2.929 1.00 0.00 C ATOM 320 ND1 HIS A 23 -1.914 -4.786 -3.538 1.00 0.00 N ATOM 321 CD2 HIS A 23 -2.689 -6.786 -3.919 1.00 0.00 C ATOM 322 CE1 HIS A 23 -2.148 -4.875 -4.832 1.00 0.00 C ATOM 323 NE2 HIS A 23 -2.618 -6.076 -5.091 1.00 0.00 N ATOM 0 H HIS A 23 -1.611 -7.078 0.872 1.00 0.00 H new ATOM 0 HA HIS A 23 -1.189 -8.130 -1.687 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -3.036 -6.594 -1.052 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -1.887 -5.275 -0.951 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -1.545 -3.963 -3.062 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -3.035 -7.803 -3.807 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -1.982 -4.093 -5.558 1.00 0.00 H new ATOM 332 N CYS A 24 0.823 -5.615 -0.881 1.00 0.00 N ATOM 333 CA CYS A 24 2.081 -4.987 -1.252 1.00 0.00 C ATOM 334 C CYS A 24 3.245 -5.940 -1.076 1.00 0.00 C ATOM 335 O CYS A 24 4.153 -5.956 -1.885 1.00 0.00 O ATOM 336 CB CYS A 24 2.379 -3.769 -0.396 1.00 0.00 C ATOM 337 SG CYS A 24 1.774 -2.161 -0.997 1.00 0.00 S ATOM 0 H CYS A 24 0.357 -5.204 -0.072 1.00 0.00 H new ATOM 0 HA CYS A 24 1.970 -4.698 -2.297 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.956 -3.940 0.594 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.460 -3.699 -0.273 1.00 0.00 H new ATOM 342 N ARG A 25 3.214 -6.721 -0.011 1.00 0.00 N ATOM 343 CA ARG A 25 4.388 -7.464 0.424 1.00 0.00 C ATOM 344 C ARG A 25 4.520 -8.812 -0.268 1.00 0.00 C ATOM 345 O ARG A 25 5.624 -9.237 -0.604 1.00 0.00 O ATOM 346 CB ARG A 25 4.331 -7.632 1.937 1.00 0.00 C ATOM 347 CG ARG A 25 4.251 -6.299 2.648 1.00 0.00 C ATOM 348 CD ARG A 25 5.556 -5.542 2.514 1.00 0.00 C ATOM 349 NE ARG A 25 6.375 -5.706 3.720 1.00 0.00 N ATOM 350 CZ ARG A 25 7.576 -6.289 3.759 1.00 0.00 C ATOM 351 NH1 ARG A 25 8.169 -6.691 2.643 1.00 0.00 N1+ ATOM 352 NH2 ARG A 25 8.196 -6.454 4.922 1.00 0.00 N ATOM 0 H ARG A 25 2.388 -6.859 0.571 1.00 0.00 H new ATOM 0 HA ARG A 25 5.274 -6.895 0.144 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.465 -8.238 2.203 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.215 -8.172 2.276 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.437 -5.707 2.231 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.023 -6.457 3.702 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.104 -5.903 1.644 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.353 -4.484 2.347 1.00 0.00 H new ATOM 0 HE ARG A 25 5.998 -5.347 4.597 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.708 -6.556 1.743 1.00 0.00 H new ATOM 0 HH12 ARG A 25 9.086 -7.135 2.684 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.755 -6.136 5.785 1.00 0.00 H new ATOM 0 HH22 ARG A 25 9.113 -6.899 4.952 1.00 0.00 H new ATOM 366 N ASN A 26 3.405 -9.474 -0.488 1.00 0.00 N ATOM 367 CA ASN A 26 3.417 -10.778 -1.130 1.00 0.00 C ATOM 368 C ASN A 26 3.525 -10.638 -2.637 1.00 0.00 C ATOM 369 O ASN A 26 4.233 -11.398 -3.296 1.00 0.00 O ATOM 370 CB ASN A 26 2.151 -11.568 -0.786 1.00 0.00 C ATOM 371 CG ASN A 26 2.050 -11.961 0.677 1.00 0.00 C ATOM 372 OD1 ASN A 26 3.181 -12.100 1.341 1.00 0.00 O flip ATOM 373 ND2 ASN A 26 0.955 -12.134 1.208 1.00 0.00 N flip ATOM 0 H ASN A 26 2.477 -9.134 -0.233 1.00 0.00 H new ATOM 0 HA ASN A 26 4.288 -11.318 -0.757 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.279 -10.972 -1.053 1.00 0.00 H new ATOM 0 HB3 ASN A 26 2.120 -12.470 -1.397 1.00 0.00 H new ATOM 0 HD21 ASN A 26 0.100 -12.018 0.664 1.00 0.00 H new ATOM 0 HD22 ASN A 26 0.901 -12.394 2.193 1.00 0.00 H new ATOM 380 N ASN A 27 2.822 -9.659 -3.180 1.00 0.00 N ATOM 381 CA ASN A 27 2.730 -9.513 -4.623 1.00 0.00 C ATOM 382 C ASN A 27 3.884 -8.686 -5.178 1.00 0.00 C ATOM 383 O ASN A 27 4.596 -9.131 -6.081 1.00 0.00 O ATOM 384 CB ASN A 27 1.390 -8.879 -5.003 1.00 0.00 C ATOM 385 CG ASN A 27 0.204 -9.689 -4.508 1.00 0.00 C ATOM 386 OD1 ASN A 27 -0.326 -10.543 -5.218 1.00 0.00 O ATOM 387 ND2 ASN A 27 -0.215 -9.433 -3.276 1.00 0.00 N ATOM 0 H ASN A 27 2.309 -8.957 -2.647 1.00 0.00 H new ATOM 0 HA ASN A 27 2.794 -10.507 -5.065 1.00 0.00 H new ATOM 0 HB2 ASN A 27 1.337 -7.872 -4.588 1.00 0.00 H new ATOM 0 HB3 ASN A 27 1.332 -8.781 -6.087 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -1.002 -9.952 -2.887 1.00 0.00 H new ATOM 0 HD22 ASN A 27 0.250 -8.717 -2.718 1.00 0.00 H new ATOM 394 N GLU A 28 4.095 -7.494 -4.629 1.00 0.00 N ATOM 395 CA GLU A 28 5.129 -6.607 -5.151 1.00 0.00 C ATOM 396 C GLU A 28 6.363 -6.600 -4.243 1.00 0.00 C ATOM 397 O GLU A 28 7.463 -6.240 -4.670 1.00 0.00 O ATOM 398 CB GLU A 28 4.573 -5.188 -5.310 1.00 0.00 C ATOM 399 CG GLU A 28 5.432 -4.279 -6.177 1.00 0.00 C ATOM 400 CD GLU A 28 5.531 -4.752 -7.612 1.00 0.00 C ATOM 401 OE1 GLU A 28 4.741 -4.274 -8.455 1.00 0.00 O ATOM 402 OE2 GLU A 28 6.404 -5.597 -7.908 1.00 0.00 O1- ATOM 0 H GLU A 28 3.573 -7.124 -3.835 1.00 0.00 H new ATOM 0 HA GLU A 28 5.436 -6.979 -6.128 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.574 -5.247 -5.742 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.467 -4.738 -4.323 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.017 -3.271 -6.160 1.00 0.00 H new ATOM 0 HG3 GLU A 28 6.433 -4.219 -5.750 1.00 0.00 H new ATOM 409 N HIS A 29 6.154 -7.011 -2.987 1.00 0.00 N ATOM 410 CA HIS A 29 7.212 -7.172 -2.003 1.00 0.00 C ATOM 411 C HIS A 29 7.790 -5.816 -1.621 1.00 0.00 C ATOM 412 O HIS A 29 9.005 -5.650 -1.519 1.00 0.00 O ATOM 413 CB HIS A 29 8.303 -8.119 -2.514 1.00 0.00 C ATOM 414 CG HIS A 29 9.114 -8.739 -1.418 1.00 0.00 C ATOM 415 ND1 HIS A 29 8.648 -9.773 -0.634 1.00 0.00 N ATOM 416 CD2 HIS A 29 10.360 -8.462 -0.967 1.00 0.00 C ATOM 417 CE1 HIS A 29 9.568 -10.102 0.252 1.00 0.00 C ATOM 418 NE2 HIS A 29 10.617 -9.323 0.071 1.00 0.00 N ATOM 0 H HIS A 29 5.228 -7.243 -2.628 1.00 0.00 H new ATOM 0 HA HIS A 29 6.783 -7.624 -1.108 1.00 0.00 H new ATOM 0 HB2 HIS A 29 7.840 -8.909 -3.105 1.00 0.00 H new ATOM 0 HB3 HIS A 29 8.967 -7.570 -3.181 1.00 0.00 H new ATOM 0 HD1 HIS A 29 7.733 -10.215 -0.725 1.00 0.00 H new ATOM 0 HD2 HIS A 29 11.027 -7.705 -1.352 1.00 0.00 H new ATOM 0 HE1 HIS A 29 9.478 -10.877 0.999 1.00 0.00 H new ATOM 427 N LEU A 30 6.902 -4.846 -1.402 1.00 0.00 N ATOM 428 CA LEU A 30 7.331 -3.503 -1.030 1.00 0.00 C ATOM 429 C LEU A 30 7.846 -3.470 0.403 1.00 0.00 C ATOM 430 O LEU A 30 7.966 -4.506 1.042 1.00 0.00 O ATOM 431 CB LEU A 30 6.218 -2.467 -1.201 1.00 0.00 C ATOM 432 CG LEU A 30 5.602 -2.368 -2.602 1.00 0.00 C ATOM 433 CD1 LEU A 30 4.863 -1.050 -2.773 1.00 0.00 C ATOM 434 CD2 LEU A 30 6.666 -2.512 -3.675 1.00 0.00 C ATOM 0 H LEU A 30 5.892 -4.965 -1.475 1.00 0.00 H new ATOM 0 HA LEU A 30 8.141 -3.240 -1.710 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.423 -2.696 -0.491 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.615 -1.489 -0.930 1.00 0.00 H new ATOM 0 HG LEU A 30 4.889 -3.185 -2.711 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.434 -1.001 -3.774 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.066 -0.981 -2.033 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.559 -0.222 -2.635 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.203 -2.438 -4.659 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.406 -1.720 -3.562 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.154 -3.482 -3.576 1.00 0.00 H new ATOM 446 N LEU A 31 8.138 -2.286 0.904 1.00 0.00 N ATOM 447 CA LEU A 31 8.867 -2.164 2.161 1.00 0.00 C ATOM 448 C LEU A 31 7.953 -2.125 3.380 1.00 0.00 C ATOM 449 O LEU A 31 8.122 -2.919 4.305 1.00 0.00 O ATOM 450 CB LEU A 31 9.750 -0.929 2.077 1.00 0.00 C ATOM 451 CG LEU A 31 10.575 -0.889 0.797 1.00 0.00 C ATOM 452 CD1 LEU A 31 11.596 0.226 0.832 1.00 0.00 C ATOM 453 CD2 LEU A 31 11.244 -2.230 0.552 1.00 0.00 C ATOM 0 H LEU A 31 7.886 -1.399 0.468 1.00 0.00 H new ATOM 0 HA LEU A 31 9.480 -3.055 2.300 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.127 -0.036 2.132 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.419 -0.905 2.938 1.00 0.00 H new ATOM 0 HG LEU A 31 9.897 -0.686 -0.032 1.00 0.00 H new ATOM 0 HD11 LEU A 31 12.167 0.226 -0.096 1.00 0.00 H new ATOM 0 HD12 LEU A 31 11.086 1.183 0.944 1.00 0.00 H new ATOM 0 HD13 LEU A 31 12.272 0.074 1.674 1.00 0.00 H new ATOM 0 HD21 LEU A 31 11.829 -2.182 -0.367 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.901 -2.467 1.389 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.483 -3.005 0.458 1.00 0.00 H new ATOM 465 N SER A 32 6.968 -1.240 3.383 1.00 0.00 N ATOM 466 CA SER A 32 6.004 -1.229 4.492 1.00 0.00 C ATOM 467 C SER A 32 4.734 -1.952 4.098 1.00 0.00 C ATOM 468 O SER A 32 4.036 -2.536 4.925 1.00 0.00 O ATOM 469 CB SER A 32 5.655 0.197 4.874 1.00 0.00 C ATOM 470 OG SER A 32 6.515 0.693 5.887 1.00 0.00 O ATOM 0 H SER A 32 6.810 -0.538 2.660 1.00 0.00 H new ATOM 0 HA SER A 32 6.464 -1.735 5.341 1.00 0.00 H new ATOM 0 HB2 SER A 32 5.722 0.837 3.994 1.00 0.00 H new ATOM 0 HB3 SER A 32 4.622 0.239 5.220 1.00 0.00 H new ATOM 0 HG SER A 32 6.856 1.573 5.624 1.00 0.00 H new ATOM 476 N GLY A 33 4.472 -1.906 2.818 1.00 0.00 N ATOM 477 CA GLY A 33 3.486 -2.751 2.196 1.00 0.00 C ATOM 478 C GLY A 33 2.078 -2.620 2.712 1.00 0.00 C ATOM 479 O GLY A 33 1.402 -3.618 2.829 1.00 0.00 O ATOM 0 H GLY A 33 4.943 -1.274 2.171 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.480 -2.541 1.127 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.799 -3.788 2.315 1.00 0.00 H new ATOM 483 N ARG A 34 1.607 -1.433 3.022 1.00 0.00 N ATOM 484 CA ARG A 34 0.206 -1.308 3.380 1.00 0.00 C ATOM 485 C ARG A 34 -0.615 -0.698 2.225 1.00 0.00 C ATOM 486 O ARG A 34 -0.970 0.449 2.307 1.00 0.00 O ATOM 487 CB ARG A 34 0.011 -0.402 4.609 1.00 0.00 C ATOM 488 CG ARG A 34 1.037 -0.493 5.722 1.00 0.00 C ATOM 489 CD ARG A 34 0.773 0.624 6.737 1.00 0.00 C ATOM 490 NE ARG A 34 -0.323 0.292 7.645 1.00 0.00 N ATOM 491 CZ ARG A 34 -0.724 1.069 8.653 1.00 0.00 C ATOM 492 NH1 ARG A 34 -0.096 2.209 8.916 1.00 0.00 N1+ ATOM 493 NH2 ARG A 34 -1.742 0.689 9.413 1.00 0.00 N ATOM 0 H ARG A 34 2.147 -0.568 3.035 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.139 -2.318 3.601 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -0.017 0.631 4.263 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.967 -0.622 5.036 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.978 -1.466 6.209 1.00 0.00 H new ATOM 0 HG3 ARG A 34 2.044 -0.401 5.314 1.00 0.00 H new ATOM 0 HD2 ARG A 34 1.678 0.810 7.315 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.538 1.547 6.207 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.813 -0.591 7.499 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.699 2.497 8.346 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.409 2.797 9.688 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -2.216 -0.195 9.226 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -2.051 1.280 10.184 1.00 0.00 H new ATOM 507 N CYS A 35 -0.880 -1.380 1.114 1.00 0.00 N ATOM 508 CA CYS A 35 -1.824 -0.776 0.150 1.00 0.00 C ATOM 509 C CYS A 35 -3.242 -1.368 0.180 1.00 0.00 C ATOM 510 O CYS A 35 -3.433 -2.581 0.167 1.00 0.00 O ATOM 511 CB CYS A 35 -1.266 -0.698 -1.280 1.00 0.00 C ATOM 512 SG CYS A 35 -1.612 -2.126 -2.354 1.00 0.00 S ATOM 0 H CYS A 35 -0.492 -2.288 0.860 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.933 0.248 0.507 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.669 0.196 -1.757 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.185 -0.568 -1.220 1.00 0.00 H new ATOM 517 N ARG A 36 -4.231 -0.475 0.204 1.00 0.00 N ATOM 518 CA ARG A 36 -5.643 -0.811 0.019 1.00 0.00 C ATOM 519 C ARG A 36 -6.385 0.456 -0.391 1.00 0.00 C ATOM 520 O ARG A 36 -5.774 1.512 -0.477 1.00 0.00 O ATOM 521 CB ARG A 36 -6.265 -1.440 1.274 1.00 0.00 C ATOM 522 CG ARG A 36 -5.943 -0.713 2.559 1.00 0.00 C ATOM 523 CD ARG A 36 -6.254 -1.573 3.778 1.00 0.00 C ATOM 524 NE ARG A 36 -6.004 -0.852 5.030 1.00 0.00 N ATOM 525 CZ ARG A 36 -6.252 -1.336 6.253 1.00 0.00 C ATOM 526 NH1 ARG A 36 -6.686 -2.577 6.415 1.00 0.00 N1+ ATOM 527 NH2 ARG A 36 -6.052 -0.572 7.320 1.00 0.00 N ATOM 0 H ARG A 36 -4.071 0.521 0.355 1.00 0.00 H new ATOM 0 HA ARG A 36 -5.728 -1.566 -0.763 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -7.347 -1.474 1.151 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -5.921 -2.471 1.358 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -4.889 -0.435 2.567 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -6.517 0.212 2.609 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -7.296 -1.890 3.743 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.645 -2.476 3.751 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.612 0.087 4.964 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -6.835 -3.175 5.602 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -6.871 -2.934 7.352 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.710 0.382 7.207 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -6.240 -0.939 8.253 1.00 0.00 H new ATOM 541 N ASP A 37 -7.677 0.345 -0.673 1.00 0.00 N ATOM 542 CA ASP A 37 -8.443 1.471 -1.211 1.00 0.00 C ATOM 543 C ASP A 37 -9.690 1.772 -0.394 1.00 0.00 C ATOM 544 O ASP A 37 -9.871 2.895 0.075 1.00 0.00 O ATOM 545 CB ASP A 37 -8.837 1.212 -2.665 1.00 0.00 C ATOM 546 CG ASP A 37 -9.778 2.273 -3.203 1.00 0.00 C ATOM 547 OD1 ASP A 37 -9.337 3.420 -3.394 1.00 0.00 O ATOM 548 OD2 ASP A 37 -10.963 1.955 -3.441 1.00 0.00 O1- ATOM 0 H ASP A 37 -8.219 -0.509 -0.540 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.790 2.342 -1.156 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -7.939 1.179 -3.282 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -9.313 0.234 -2.742 1.00 0.00 H new ATOM 553 N ASP A 38 -10.559 0.779 -0.239 1.00 0.00 N ATOM 554 CA ASP A 38 -11.768 0.954 0.564 1.00 0.00 C ATOM 555 C ASP A 38 -11.379 1.206 2.016 1.00 0.00 C ATOM 556 O ASP A 38 -12.139 1.774 2.802 1.00 0.00 O ATOM 557 CB ASP A 38 -12.676 -0.273 0.449 1.00 0.00 C ATOM 558 CG ASP A 38 -14.038 -0.048 1.076 1.00 0.00 C ATOM 559 OD1 ASP A 38 -14.348 -0.703 2.090 1.00 0.00 O ATOM 560 OD2 ASP A 38 -14.809 0.788 0.552 1.00 0.00 O1- ATOM 0 H ASP A 38 -10.453 -0.147 -0.653 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.324 1.814 0.191 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -12.802 -0.531 -0.603 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -12.194 -1.124 0.930 1.00 0.00 H new ATOM 565 N PHE A 39 -10.172 0.779 2.344 1.00 0.00 N ATOM 566 CA PHE A 39 -9.550 1.073 3.619 1.00 0.00 C ATOM 567 C PHE A 39 -8.212 1.739 3.323 1.00 0.00 C ATOM 568 O PHE A 39 -7.740 1.667 2.191 1.00 0.00 O ATOM 569 CB PHE A 39 -9.347 -0.208 4.418 1.00 0.00 C ATOM 570 CG PHE A 39 -10.561 -1.090 4.487 1.00 0.00 C ATOM 571 CD1 PHE A 39 -10.704 -2.179 3.629 1.00 0.00 C ATOM 572 CD2 PHE A 39 -11.562 -0.831 5.406 1.00 0.00 C ATOM 573 CE1 PHE A 39 -11.823 -2.983 3.701 1.00 0.00 C ATOM 574 CE2 PHE A 39 -12.681 -1.634 5.477 1.00 0.00 C ATOM 575 CZ PHE A 39 -12.810 -2.711 4.624 1.00 0.00 C ATOM 0 H PHE A 39 -9.592 0.213 1.725 1.00 0.00 H new ATOM 0 HA PHE A 39 -10.182 1.731 4.216 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -8.526 -0.773 3.976 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -9.044 0.054 5.432 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -9.934 -2.395 2.903 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -11.466 0.010 6.076 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -11.926 -3.826 3.034 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -13.455 -1.420 6.199 1.00 0.00 H new ATOM 0 HZ PHE A 39 -13.685 -3.341 4.680 1.00 0.00 H new ATOM 585 N ARG A 40 -7.591 2.376 4.301 1.00 0.00 N ATOM 586 CA ARG A 40 -6.388 3.149 4.019 1.00 0.00 C ATOM 587 C ARG A 40 -5.186 2.614 4.797 1.00 0.00 C ATOM 588 O ARG A 40 -5.222 2.462 6.017 1.00 0.00 O ATOM 589 CB ARG A 40 -6.633 4.632 4.329 1.00 0.00 C ATOM 590 CG ARG A 40 -7.007 4.909 5.776 1.00 0.00 C ATOM 591 CD ARG A 40 -7.478 6.340 5.960 1.00 0.00 C ATOM 592 NE ARG A 40 -8.722 6.599 5.232 1.00 0.00 N ATOM 593 CZ ARG A 40 -9.426 7.724 5.335 1.00 0.00 C ATOM 594 NH1 ARG A 40 -9.002 8.707 6.120 1.00 0.00 N1+ ATOM 595 NH2 ARG A 40 -10.553 7.867 4.649 1.00 0.00 N ATOM 0 H ARG A 40 -7.889 2.377 5.277 1.00 0.00 H new ATOM 0 HA ARG A 40 -6.155 3.048 2.959 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -5.734 5.197 4.083 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -7.429 5.001 3.682 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -7.794 4.222 6.088 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -6.147 4.722 6.418 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -7.629 6.540 7.021 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -6.704 7.025 5.614 1.00 0.00 H new ATOM 0 HE ARG A 40 -9.071 5.872 4.607 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.135 8.601 6.646 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -9.544 9.568 6.197 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -10.880 7.115 4.043 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -11.092 8.729 4.728 1.00 0.00 H new ATOM 609 N CYS A 41 -4.146 2.269 4.054 1.00 0.00 N ATOM 610 CA CYS A 41 -2.904 1.758 4.620 1.00 0.00 C ATOM 611 C CYS A 41 -1.662 2.456 3.980 1.00 0.00 C ATOM 612 O CYS A 41 -1.718 2.826 2.814 1.00 0.00 O ATOM 613 CB CYS A 41 -2.913 0.253 4.404 1.00 0.00 C ATOM 614 SG CYS A 41 -2.887 -0.755 5.928 1.00 0.00 S ATOM 0 H CYS A 41 -4.138 2.335 3.036 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.833 1.976 5.686 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -3.801 -0.010 3.829 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.049 -0.015 3.796 1.00 0.00 H new ATOM 619 N TRP A 42 -0.567 2.658 4.733 1.00 0.00 N ATOM 620 CA TRP A 42 0.693 3.260 4.184 1.00 0.00 C ATOM 621 C TRP A 42 1.647 2.229 3.524 1.00 0.00 C ATOM 622 O TRP A 42 2.314 1.468 4.218 1.00 0.00 O ATOM 623 CB TRP A 42 1.494 3.943 5.306 1.00 0.00 C ATOM 624 CG TRP A 42 0.838 5.136 5.930 1.00 0.00 C ATOM 625 CD1 TRP A 42 0.037 5.150 7.034 1.00 0.00 C ATOM 626 CD2 TRP A 42 0.953 6.497 5.499 1.00 0.00 C ATOM 627 NE1 TRP A 42 -0.357 6.436 7.313 1.00 0.00 N ATOM 628 CE2 TRP A 42 0.186 7.281 6.378 1.00 0.00 C ATOM 629 CE3 TRP A 42 1.623 7.125 4.450 1.00 0.00 C ATOM 630 CZ2 TRP A 42 0.073 8.663 6.235 1.00 0.00 C ATOM 631 CZ3 TRP A 42 1.508 8.490 4.306 1.00 0.00 C ATOM 632 CH2 TRP A 42 0.739 9.249 5.192 1.00 0.00 C ATOM 0 H TRP A 42 -0.514 2.419 5.723 1.00 0.00 H new ATOM 0 HA TRP A 42 0.358 3.965 3.424 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.692 3.209 6.087 1.00 0.00 H new ATOM 0 HB3 TRP A 42 2.460 4.249 4.905 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -0.246 4.278 7.605 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -0.956 6.717 8.089 1.00 0.00 H new ATOM 0 HE3 TRP A 42 2.223 6.550 3.761 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -0.518 9.250 6.922 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 2.022 8.983 3.494 1.00 0.00 H new ATOM 0 HH2 TRP A 42 0.669 10.318 5.052 1.00 0.00 H new ATOM 643 N CYS A 43 1.780 2.219 2.200 1.00 0.00 N ATOM 644 CA CYS A 43 2.752 1.309 1.574 1.00 0.00 C ATOM 645 C CYS A 43 4.006 2.073 1.137 1.00 0.00 C ATOM 646 O CYS A 43 3.928 3.088 0.445 1.00 0.00 O ATOM 647 CB CYS A 43 2.132 0.527 0.401 1.00 0.00 C ATOM 648 SG CYS A 43 3.135 -0.851 -0.222 1.00 0.00 S ATOM 0 H CYS A 43 1.251 2.805 1.554 1.00 0.00 H new ATOM 0 HA CYS A 43 3.047 0.574 2.323 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.164 0.138 0.716 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.946 1.220 -0.419 1.00 0.00 H new ATOM 653 N THR A 44 5.158 1.577 1.579 1.00 0.00 N ATOM 654 CA THR A 44 6.440 2.235 1.342 1.00 0.00 C ATOM 655 C THR A 44 7.295 1.449 0.355 1.00 0.00 C ATOM 656 O THR A 44 7.300 0.214 0.387 1.00 0.00 O ATOM 657 CB THR A 44 7.226 2.369 2.662 1.00 0.00 C ATOM 658 OG1 THR A 44 6.340 2.743 3.714 1.00 0.00 O ATOM 659 CG2 THR A 44 8.340 3.384 2.538 1.00 0.00 C ATOM 0 H THR A 44 5.230 0.709 2.111 1.00 0.00 H new ATOM 0 HA THR A 44 6.224 3.220 0.927 1.00 0.00 H new ATOM 0 HB THR A 44 7.676 1.403 2.890 1.00 0.00 H new ATOM 0 HG1 THR A 44 6.729 3.487 4.220 1.00 0.00 H new ATOM 0 HG21 THR A 44 8.875 3.455 3.485 1.00 0.00 H new ATOM 0 HG22 THR A 44 9.030 3.073 1.754 1.00 0.00 H new ATOM 0 HG23 THR A 44 7.919 4.357 2.285 1.00 0.00 H new ATOM 667 N ASN A 45 8.012 2.175 -0.502 1.00 0.00 N ATOM 668 CA ASN A 45 8.944 1.588 -1.460 1.00 0.00 C ATOM 669 C ASN A 45 9.896 2.681 -1.959 1.00 0.00 C ATOM 670 O ASN A 45 9.899 3.785 -1.427 1.00 0.00 O ATOM 671 CB ASN A 45 8.175 0.939 -2.622 1.00 0.00 C ATOM 672 CG ASN A 45 9.056 0.077 -3.514 1.00 0.00 C ATOM 673 OD1 ASN A 45 9.502 0.509 -4.574 1.00 0.00 O ATOM 674 ND2 ASN A 45 9.343 -1.133 -3.069 1.00 0.00 N ATOM 0 H ASN A 45 7.961 3.193 -0.550 1.00 0.00 H new ATOM 0 HA ASN A 45 9.529 0.804 -0.979 1.00 0.00 H new ATOM 0 HB2 ASN A 45 7.368 0.327 -2.219 1.00 0.00 H new ATOM 0 HB3 ASN A 45 7.712 1.720 -3.225 1.00 0.00 H new ATOM 0 HD21 ASN A 45 9.954 -1.744 -3.611 1.00 0.00 H new ATOM 0 HD22 ASN A 45 8.953 -1.457 -2.184 1.00 0.00 H new ATOM 681 N ARG A 46 10.714 2.383 -2.956 1.00 0.00 N ATOM 682 CA ARG A 46 11.634 3.372 -3.494 1.00 0.00 C ATOM 683 C ARG A 46 11.037 3.974 -4.759 1.00 0.00 C ATOM 684 O ARG A 46 10.723 3.252 -5.704 1.00 0.00 O ATOM 685 CB ARG A 46 13.004 2.756 -3.810 1.00 0.00 C ATOM 686 CG ARG A 46 13.561 1.862 -2.714 1.00 0.00 C ATOM 687 CD ARG A 46 13.233 0.402 -2.978 1.00 0.00 C ATOM 688 NE ARG A 46 13.822 -0.485 -1.977 1.00 0.00 N ATOM 689 CZ ARG A 46 13.660 -1.809 -1.958 1.00 0.00 C ATOM 690 NH1 ARG A 46 12.915 -2.413 -2.879 1.00 0.00 N1+ ATOM 691 NH2 ARG A 46 14.248 -2.529 -1.012 1.00 0.00 N ATOM 0 H ARG A 46 10.760 1.469 -3.407 1.00 0.00 H new ATOM 0 HA ARG A 46 11.783 4.147 -2.742 1.00 0.00 H new ATOM 0 HB2 ARG A 46 12.924 2.176 -4.729 1.00 0.00 H new ATOM 0 HB3 ARG A 46 13.714 3.560 -4.002 1.00 0.00 H new ATOM 0 HG2 ARG A 46 14.642 1.989 -2.651 1.00 0.00 H new ATOM 0 HG3 ARG A 46 13.148 2.162 -1.751 1.00 0.00 H new ATOM 0 HD2 ARG A 46 12.151 0.270 -2.986 1.00 0.00 H new ATOM 0 HD3 ARG A 46 13.596 0.123 -3.967 1.00 0.00 H new ATOM 0 HE ARG A 46 14.394 -0.064 -1.245 1.00 0.00 H new ATOM 0 HH11 ARG A 46 12.461 -1.863 -3.609 1.00 0.00 H new ATOM 0 HH12 ARG A 46 12.797 -3.426 -2.856 1.00 0.00 H new ATOM 0 HH21 ARG A 46 14.821 -2.070 -0.304 1.00 0.00 H new ATOM 0 HH22 ARG A 46 14.127 -3.542 -0.993 1.00 0.00 H new ATOM 705 N CYS A 47 10.864 5.286 -4.768 1.00 0.00 N ATOM 706 CA CYS A 47 10.258 5.961 -5.902 1.00 0.00 C ATOM 707 C CYS A 47 11.332 6.509 -6.840 1.00 0.00 C ATOM 708 O CYS A 47 11.670 5.813 -7.822 1.00 0.00 O ATOM 709 CB CYS A 47 9.307 7.075 -5.426 1.00 0.00 C ATOM 710 SG CYS A 47 10.081 8.382 -4.404 1.00 0.00 S ATOM 711 OXT CYS A 47 11.850 7.617 -6.594 1.00 0.00 O ATOM 0 H CYS A 47 11.135 5.904 -4.003 1.00 0.00 H new ATOM 0 HA CYS A 47 9.667 5.236 -6.461 1.00 0.00 H new ATOM 0 HB2 CYS A 47 8.854 7.542 -6.301 1.00 0.00 H new ATOM 0 HB3 CYS A 47 8.499 6.620 -4.853 1.00 0.00 H new