USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=12 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 141:sc= 0.847 USER MOD Set 1.2: A 44 THR OG1 : rot -106:sc= -1.09 USER MOD Set 2.1: A 5 ASN : amide:sc= -0.399 X(o=-0.4,f=-0.039) USER MOD Set 2.2: A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 1 LYS N :NH3+ 171:sc= -0.188 (180deg=-0.514) USER MOD Single : A 1 LYS NZ :NH3+ -157:sc= 1.29 (180deg=0.593) USER MOD Single : A 2 THR OG1 : rot -120:sc= -1.3 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.118) USER MOD Single : A 19 ASN :FLIP amide:sc= -0.832 F(o=-8.1!,f=-0.83) USER MOD Single : A 21 ASN :FLIP amide:sc= -0.209 F(o=-3.5!,f=-0.21) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HE2:sc= -1.52! C(o=-1.5!,f=-3.5!) USER MOD Single : A 26 ASN :FLIP amide:sc= 0 F(o=-0.98,f=0) USER MOD Single : A 27 ASN : amide:sc= 0.787 K(o=0.79,f=-0.68) USER MOD Single : A 29 HIS : no HD1:sc= -0.0335 X(o=-0.033,f=-0.023) USER MOD Single : A 45 ASN : amide:sc= -5.72! C(o=-5.7!,f=-6.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 12.260 6.877 6.831 1.00 0.00 N ATOM 2 CA LYS A 1 11.868 5.707 6.011 1.00 0.00 C ATOM 3 C LYS A 1 12.052 6.001 4.533 1.00 0.00 C ATOM 4 O LYS A 1 12.703 6.975 4.157 1.00 0.00 O ATOM 5 CB LYS A 1 10.417 5.302 6.310 1.00 0.00 C ATOM 6 CG LYS A 1 9.431 6.458 6.265 1.00 0.00 C ATOM 7 CD LYS A 1 8.057 6.034 6.764 1.00 0.00 C ATOM 8 CE LYS A 1 7.202 7.229 7.162 1.00 0.00 C ATOM 9 NZ LYS A 1 6.694 7.982 5.988 1.00 0.00 N1+ ATOM 0 H1 LYS A 1 11.986 6.715 7.821 1.00 0.00 H new ATOM 0 H2 LYS A 1 13.290 7.011 6.774 1.00 0.00 H new ATOM 0 H3 LYS A 1 11.780 7.728 6.474 1.00 0.00 H new ATOM 0 HA LYS A 1 12.517 4.871 6.273 1.00 0.00 H new ATOM 0 HB2 LYS A 1 10.106 4.545 5.590 1.00 0.00 H new ATOM 0 HB3 LYS A 1 10.375 4.840 7.297 1.00 0.00 H new ATOM 0 HG2 LYS A 1 9.804 7.280 6.875 1.00 0.00 H new ATOM 0 HG3 LYS A 1 9.350 6.830 5.244 1.00 0.00 H new ATOM 0 HD2 LYS A 1 7.547 5.467 5.985 1.00 0.00 H new ATOM 0 HD3 LYS A 1 8.171 5.369 7.620 1.00 0.00 H new ATOM 0 HE2 LYS A 1 6.359 6.885 7.761 1.00 0.00 H new ATOM 0 HE3 LYS A 1 7.789 7.898 7.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 6.467 8.956 6.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 7.421 7.998 5.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 5.837 7.519 5.623 1.00 0.00 H new ATOM 25 N THR A 2 11.468 5.161 3.704 1.00 0.00 N ATOM 26 CA THR A 2 11.575 5.295 2.269 1.00 0.00 C ATOM 27 C THR A 2 10.327 5.943 1.703 1.00 0.00 C ATOM 28 O THR A 2 9.407 6.275 2.457 1.00 0.00 O ATOM 29 CB THR A 2 11.821 3.936 1.631 1.00 0.00 C ATOM 30 OG1 THR A 2 11.258 2.916 2.461 1.00 0.00 O ATOM 31 CG2 THR A 2 13.306 3.690 1.451 1.00 0.00 C ATOM 0 H THR A 2 10.906 4.366 4.008 1.00 0.00 H new ATOM 0 HA THR A 2 12.423 5.939 2.038 1.00 0.00 H new ATOM 0 HB THR A 2 11.348 3.916 0.649 1.00 0.00 H new ATOM 0 HG1 THR A 2 11.964 2.299 2.746 1.00 0.00 H new ATOM 0 HG21 THR A 2 13.460 2.713 0.993 1.00 0.00 H new ATOM 0 HG22 THR A 2 13.727 4.463 0.808 1.00 0.00 H new ATOM 0 HG23 THR A 2 13.800 3.718 2.422 1.00 0.00 H new ATOM 39 N CYS A 3 10.322 6.188 0.402 1.00 0.00 N ATOM 40 CA CYS A 3 9.209 6.870 -0.239 1.00 0.00 C ATOM 41 C CYS A 3 7.909 6.126 0.042 1.00 0.00 C ATOM 42 O CYS A 3 7.694 5.011 -0.429 1.00 0.00 O ATOM 43 CB CYS A 3 9.460 6.964 -1.741 1.00 0.00 C ATOM 44 SG CYS A 3 11.114 7.612 -2.148 1.00 0.00 S ATOM 0 H CYS A 3 11.077 5.924 -0.231 1.00 0.00 H new ATOM 0 HA CYS A 3 9.122 7.878 0.166 1.00 0.00 H new ATOM 0 HB2 CYS A 3 9.344 5.976 -2.186 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.703 7.607 -2.191 1.00 0.00 H new ATOM 49 N GLU A 4 7.041 6.752 0.806 1.00 0.00 N ATOM 50 CA GLU A 4 5.845 6.098 1.281 1.00 0.00 C ATOM 51 C GLU A 4 4.630 6.921 0.936 1.00 0.00 C ATOM 52 O GLU A 4 4.638 8.146 1.075 1.00 0.00 O ATOM 53 CB GLU A 4 5.923 5.901 2.795 1.00 0.00 C ATOM 54 CG GLU A 4 4.684 5.264 3.408 1.00 0.00 C ATOM 55 CD GLU A 4 4.707 5.363 4.918 1.00 0.00 C ATOM 56 OE1 GLU A 4 5.007 4.354 5.584 1.00 0.00 O ATOM 57 OE2 GLU A 4 4.456 6.464 5.445 1.00 0.00 O1- ATOM 0 H GLU A 4 7.144 7.719 1.112 1.00 0.00 H new ATOM 0 HA GLU A 4 5.763 5.125 0.797 1.00 0.00 H new ATOM 0 HB2 GLU A 4 6.788 5.279 3.025 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.091 6.869 3.267 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.791 5.755 3.022 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.625 4.217 3.111 1.00 0.00 H new ATOM 64 N ASN A 5 3.594 6.258 0.478 1.00 0.00 N ATOM 65 CA ASN A 5 2.340 6.930 0.243 1.00 0.00 C ATOM 66 C ASN A 5 1.227 6.116 0.840 1.00 0.00 C ATOM 67 O ASN A 5 1.355 4.906 1.038 1.00 0.00 O ATOM 68 CB ASN A 5 2.082 7.161 -1.247 1.00 0.00 C ATOM 69 CG ASN A 5 1.504 5.955 -1.961 1.00 0.00 C ATOM 70 OD1 ASN A 5 2.232 5.132 -2.513 1.00 0.00 O ATOM 71 ND2 ASN A 5 0.184 5.841 -1.938 1.00 0.00 N ATOM 0 H ASN A 5 3.595 5.261 0.262 1.00 0.00 H new ATOM 0 HA ASN A 5 2.385 7.911 0.717 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.398 8.002 -1.362 1.00 0.00 H new ATOM 0 HB3 ASN A 5 3.018 7.443 -1.729 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -0.267 5.046 -2.390 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -0.381 6.548 -1.468 1.00 0.00 H new ATOM 78 N LEU A 6 0.144 6.784 1.138 1.00 0.00 N ATOM 79 CA LEU A 6 -1.001 6.115 1.698 1.00 0.00 C ATOM 80 C LEU A 6 -1.901 5.653 0.568 1.00 0.00 C ATOM 81 O LEU A 6 -2.329 6.443 -0.261 1.00 0.00 O ATOM 82 CB LEU A 6 -1.750 7.026 2.672 1.00 0.00 C ATOM 83 CG LEU A 6 -2.321 6.318 3.913 1.00 0.00 C ATOM 84 CD1 LEU A 6 -3.109 7.293 4.764 1.00 0.00 C ATOM 85 CD2 LEU A 6 -3.193 5.164 3.505 1.00 0.00 C ATOM 0 H LEU A 6 0.030 7.789 1.003 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.671 5.247 2.269 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.074 7.815 3.001 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.569 7.509 2.138 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.488 5.935 4.503 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.506 6.775 5.637 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.456 8.103 5.088 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.933 7.702 4.180 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.589 4.674 4.395 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.019 5.530 2.895 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.605 4.450 2.929 1.00 0.00 H new ATOM 97 N SER A 7 -2.115 4.364 0.514 1.00 0.00 N ATOM 98 CA SER A 7 -2.958 3.755 -0.476 1.00 0.00 C ATOM 99 C SER A 7 -4.382 3.640 0.050 1.00 0.00 C ATOM 100 O SER A 7 -4.630 2.970 1.059 1.00 0.00 O ATOM 101 CB SER A 7 -2.402 2.376 -0.815 1.00 0.00 C ATOM 102 OG SER A 7 -1.038 2.454 -1.197 1.00 0.00 O ATOM 0 H SER A 7 -1.701 3.700 1.168 1.00 0.00 H new ATOM 0 HA SER A 7 -2.976 4.370 -1.376 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.504 1.717 0.048 1.00 0.00 H new ATOM 0 HB3 SER A 7 -2.984 1.935 -1.624 1.00 0.00 H new ATOM 0 HG SER A 7 -0.705 1.557 -1.407 1.00 0.00 H new ATOM 108 N GLY A 8 -5.305 4.306 -0.624 1.00 0.00 N ATOM 109 CA GLY A 8 -6.698 4.248 -0.246 1.00 0.00 C ATOM 110 C GLY A 8 -7.533 5.240 -1.025 1.00 0.00 C ATOM 111 O GLY A 8 -8.533 4.883 -1.640 1.00 0.00 O ATOM 0 H GLY A 8 -5.110 4.892 -1.436 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.079 3.241 -0.415 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.794 4.451 0.821 1.00 0.00 H new ATOM 115 N THR A 9 -7.092 6.482 -1.026 1.00 0.00 N ATOM 116 CA THR A 9 -7.826 7.565 -1.664 1.00 0.00 C ATOM 117 C THR A 9 -6.961 8.820 -1.665 1.00 0.00 C ATOM 118 O THR A 9 -6.785 9.479 -2.693 1.00 0.00 O ATOM 119 CB THR A 9 -9.177 7.829 -0.947 1.00 0.00 C ATOM 120 OG1 THR A 9 -9.857 8.940 -1.546 1.00 0.00 O ATOM 121 CG2 THR A 9 -8.978 8.091 0.541 1.00 0.00 C ATOM 0 H THR A 9 -6.218 6.772 -0.587 1.00 0.00 H new ATOM 0 HA THR A 9 -8.056 7.280 -2.691 1.00 0.00 H new ATOM 0 HB THR A 9 -9.786 6.932 -1.059 1.00 0.00 H new ATOM 0 HG1 THR A 9 -10.707 9.091 -1.083 1.00 0.00 H new ATOM 0 HG21 THR A 9 -9.945 8.272 1.011 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.506 7.224 1.003 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.341 8.965 0.674 1.00 0.00 H new ATOM 129 N PHE A 10 -6.411 9.125 -0.501 1.00 0.00 N ATOM 130 CA PHE A 10 -5.413 10.160 -0.359 1.00 0.00 C ATOM 131 C PHE A 10 -4.142 9.641 -1.013 1.00 0.00 C ATOM 132 O PHE A 10 -3.798 8.485 -0.806 1.00 0.00 O ATOM 133 CB PHE A 10 -5.208 10.435 1.135 1.00 0.00 C ATOM 134 CG PHE A 10 -4.609 11.770 1.460 1.00 0.00 C ATOM 135 CD1 PHE A 10 -3.351 11.856 2.025 1.00 0.00 C ATOM 136 CD2 PHE A 10 -5.316 12.938 1.228 1.00 0.00 C ATOM 137 CE1 PHE A 10 -2.803 13.081 2.350 1.00 0.00 C ATOM 138 CE2 PHE A 10 -4.772 14.167 1.545 1.00 0.00 C ATOM 139 CZ PHE A 10 -3.514 14.238 2.109 1.00 0.00 C ATOM 0 H PHE A 10 -6.649 8.656 0.373 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.710 11.095 -0.834 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -6.171 10.354 1.639 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.566 9.656 1.547 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.789 10.953 2.215 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.304 12.887 0.794 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -1.819 13.133 2.792 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -5.330 15.071 1.352 1.00 0.00 H new ATOM 0 HZ PHE A 10 -3.087 15.198 2.361 1.00 0.00 H new ATOM 149 N LYS A 11 -3.472 10.472 -1.810 1.00 0.00 N ATOM 150 CA LYS A 11 -2.361 10.025 -2.667 1.00 0.00 C ATOM 151 C LYS A 11 -2.884 9.182 -3.814 1.00 0.00 C ATOM 152 O LYS A 11 -3.019 9.642 -4.948 1.00 0.00 O ATOM 153 CB LYS A 11 -1.285 9.228 -1.903 1.00 0.00 C ATOM 154 CG LYS A 11 -0.389 10.057 -0.997 1.00 0.00 C ATOM 155 CD LYS A 11 -1.100 10.508 0.261 1.00 0.00 C ATOM 156 CE LYS A 11 -0.136 11.183 1.226 1.00 0.00 C ATOM 157 NZ LYS A 11 0.512 12.378 0.621 1.00 0.00 N1+ ATOM 0 H LYS A 11 -3.677 11.468 -1.884 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.888 10.931 -3.045 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.779 8.466 -1.300 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.660 8.706 -2.627 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.489 9.472 -0.725 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.033 10.931 -1.543 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.902 11.199 0.001 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.564 9.650 0.747 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.673 11.479 2.127 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.630 10.470 1.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.040 12.894 1.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.165 12.076 -0.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.216 13.000 0.216 1.00 0.00 H new ATOM 171 N GLY A 12 -3.181 7.953 -3.491 1.00 0.00 N ATOM 172 CA GLY A 12 -3.695 7.013 -4.463 1.00 0.00 C ATOM 173 C GLY A 12 -4.305 5.795 -3.801 1.00 0.00 C ATOM 174 O GLY A 12 -4.050 5.547 -2.629 1.00 0.00 O ATOM 0 H GLY A 12 -3.076 7.571 -2.551 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.446 7.504 -5.082 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.889 6.700 -5.127 1.00 0.00 H new ATOM 178 N PRO A 13 -5.132 5.026 -4.522 1.00 0.00 N ATOM 179 CA PRO A 13 -5.771 3.817 -4.008 1.00 0.00 C ATOM 180 C PRO A 13 -4.941 2.559 -4.276 1.00 0.00 C ATOM 181 O PRO A 13 -3.756 2.652 -4.613 1.00 0.00 O ATOM 182 CB PRO A 13 -7.083 3.764 -4.805 1.00 0.00 C ATOM 183 CG PRO A 13 -6.984 4.823 -5.865 1.00 0.00 C ATOM 184 CD PRO A 13 -5.553 5.276 -5.896 1.00 0.00 C ATOM 0 HA PRO A 13 -5.901 3.847 -2.926 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -7.225 2.780 -5.252 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -7.939 3.945 -4.155 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -7.285 4.428 -6.835 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -7.648 5.657 -5.641 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -4.960 4.710 -6.615 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.463 6.328 -6.166 1.00 0.00 H new ATOM 192 N CYS A 14 -5.565 1.389 -4.122 1.00 0.00 N ATOM 193 CA CYS A 14 -4.893 0.120 -4.389 1.00 0.00 C ATOM 194 C CYS A 14 -5.916 -1.017 -4.562 1.00 0.00 C ATOM 195 O CYS A 14 -6.243 -1.383 -5.689 1.00 0.00 O ATOM 196 CB CYS A 14 -3.892 -0.203 -3.270 1.00 0.00 C ATOM 197 SG CYS A 14 -2.508 -1.286 -3.771 1.00 0.00 S ATOM 0 H CYS A 14 -6.533 1.296 -3.814 1.00 0.00 H new ATOM 0 HA CYS A 14 -4.340 0.214 -5.324 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.483 0.732 -2.886 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.428 -0.678 -2.448 1.00 0.00 H new ATOM 202 N ILE A 15 -6.443 -1.555 -3.450 1.00 0.00 N ATOM 203 CA ILE A 15 -7.403 -2.674 -3.505 1.00 0.00 C ATOM 204 C ILE A 15 -8.405 -2.617 -2.340 1.00 0.00 C ATOM 205 O ILE A 15 -8.016 -2.453 -1.183 1.00 0.00 O ATOM 206 CB ILE A 15 -6.704 -4.044 -3.442 1.00 0.00 C ATOM 207 CG1 ILE A 15 -5.808 -4.108 -2.206 1.00 0.00 C ATOM 208 CG2 ILE A 15 -5.905 -4.321 -4.709 1.00 0.00 C ATOM 209 CD1 ILE A 15 -5.291 -5.486 -1.910 1.00 0.00 C ATOM 0 H ILE A 15 -6.223 -1.237 -2.506 1.00 0.00 H new ATOM 0 HA ILE A 15 -7.920 -2.566 -4.459 1.00 0.00 H new ATOM 0 HB ILE A 15 -7.467 -4.818 -3.368 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.963 -3.434 -2.345 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.367 -3.745 -1.343 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.425 -5.296 -4.630 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -6.574 -4.314 -5.570 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.144 -3.551 -4.835 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.663 -5.455 -1.020 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -6.130 -6.160 -1.739 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.704 -5.844 -2.756 1.00 0.00 H new ATOM 221 N PRO A 16 -9.700 -2.804 -2.605 1.00 0.00 N ATOM 222 CA PRO A 16 -10.741 -2.634 -1.598 1.00 0.00 C ATOM 223 C PRO A 16 -11.024 -3.907 -0.792 1.00 0.00 C ATOM 224 O PRO A 16 -12.177 -4.296 -0.622 1.00 0.00 O ATOM 225 CB PRO A 16 -11.955 -2.241 -2.440 1.00 0.00 C ATOM 226 CG PRO A 16 -11.724 -2.834 -3.800 1.00 0.00 C ATOM 227 CD PRO A 16 -10.265 -3.220 -3.896 1.00 0.00 C ATOM 0 HA PRO A 16 -10.460 -1.903 -0.840 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -12.876 -2.623 -1.999 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -12.055 -1.157 -2.499 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -12.360 -3.706 -3.949 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -11.981 -2.115 -4.578 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -10.146 -4.291 -4.057 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -9.773 -2.716 -4.728 1.00 0.00 H new ATOM 235 N ASP A 17 -9.972 -4.547 -0.290 1.00 0.00 N ATOM 236 CA ASP A 17 -10.136 -5.788 0.476 1.00 0.00 C ATOM 237 C ASP A 17 -9.703 -5.639 1.935 1.00 0.00 C ATOM 238 O ASP A 17 -10.108 -6.424 2.790 1.00 0.00 O ATOM 239 CB ASP A 17 -9.351 -6.924 -0.172 1.00 0.00 C ATOM 240 CG ASP A 17 -9.968 -7.402 -1.464 1.00 0.00 C ATOM 241 OD1 ASP A 17 -10.890 -8.238 -1.412 1.00 0.00 O ATOM 242 OD2 ASP A 17 -9.534 -6.944 -2.541 1.00 0.00 O1- ATOM 0 H ASP A 17 -9.006 -4.236 -0.395 1.00 0.00 H new ATOM 0 HA ASP A 17 -11.201 -6.020 0.467 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -8.331 -6.591 -0.364 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -9.288 -7.759 0.525 1.00 0.00 H new ATOM 247 N GLY A 18 -8.873 -4.642 2.220 1.00 0.00 N ATOM 248 CA GLY A 18 -8.462 -4.393 3.598 1.00 0.00 C ATOM 249 C GLY A 18 -7.192 -5.117 3.988 1.00 0.00 C ATOM 250 O GLY A 18 -6.630 -4.879 5.050 1.00 0.00 O ATOM 0 H GLY A 18 -8.477 -4.003 1.530 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -8.318 -3.322 3.738 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.265 -4.697 4.269 1.00 0.00 H new ATOM 254 N ASN A 19 -6.722 -5.959 3.108 1.00 0.00 N ATOM 255 CA ASN A 19 -5.522 -6.746 3.333 1.00 0.00 C ATOM 256 C ASN A 19 -4.317 -6.020 2.764 1.00 0.00 C ATOM 257 O ASN A 19 -3.645 -6.517 1.860 1.00 0.00 O ATOM 258 CB ASN A 19 -5.683 -8.120 2.678 1.00 0.00 C ATOM 259 CG ASN A 19 -6.410 -8.055 1.342 1.00 0.00 C ATOM 260 OD1 ASN A 19 -6.252 -6.949 0.625 1.00 0.00 O flip ATOM 261 ND2 ASN A 19 -7.097 -8.995 0.954 1.00 0.00 N flip ATOM 0 H ASN A 19 -7.160 -6.126 2.202 1.00 0.00 H new ATOM 0 HA ASN A 19 -5.369 -6.883 4.403 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.699 -8.564 2.530 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -6.231 -8.777 3.353 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -7.194 -9.829 1.533 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -7.570 -8.943 0.052 1.00 0.00 H new ATOM 268 N CYS A 20 -4.071 -4.829 3.282 1.00 0.00 N ATOM 269 CA CYS A 20 -3.071 -3.959 2.741 1.00 0.00 C ATOM 270 C CYS A 20 -1.686 -4.581 2.751 1.00 0.00 C ATOM 271 O CYS A 20 -1.059 -4.688 1.691 1.00 0.00 O ATOM 272 CB CYS A 20 -3.099 -2.596 3.447 1.00 0.00 C ATOM 273 SG CYS A 20 -2.864 -2.592 5.249 1.00 0.00 S ATOM 0 H CYS A 20 -4.565 -4.449 4.089 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.314 -3.798 1.691 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.325 -1.969 3.004 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.056 -2.122 3.230 1.00 0.00 H new ATOM 278 N ASN A 21 -1.226 -5.019 3.914 1.00 0.00 N ATOM 279 CA ASN A 21 0.136 -5.522 4.050 1.00 0.00 C ATOM 280 C ASN A 21 0.394 -6.706 3.146 1.00 0.00 C ATOM 281 O ASN A 21 1.244 -6.631 2.259 1.00 0.00 O ATOM 282 CB ASN A 21 0.450 -5.889 5.500 1.00 0.00 C ATOM 283 CG ASN A 21 0.735 -4.688 6.365 1.00 0.00 C ATOM 284 OD1 ASN A 21 1.281 -3.647 5.770 1.00 0.00 O flip ATOM 285 ND2 ASN A 21 0.465 -4.695 7.565 1.00 0.00 N flip ATOM 0 H ASN A 21 -1.772 -5.037 4.775 1.00 0.00 H new ATOM 0 HA ASN A 21 0.800 -4.714 3.743 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.392 -6.440 5.920 1.00 0.00 H new ATOM 0 HB3 ASN A 21 1.311 -6.557 5.521 1.00 0.00 H new ATOM 0 HD21 ASN A 21 0.043 -5.521 7.988 1.00 0.00 H new ATOM 0 HD22 ASN A 21 0.664 -3.874 8.137 1.00 0.00 H new ATOM 292 N LYS A 22 -0.355 -7.777 3.341 1.00 0.00 N ATOM 293 CA LYS A 22 -0.105 -9.010 2.630 1.00 0.00 C ATOM 294 C LYS A 22 -0.097 -8.795 1.119 1.00 0.00 C ATOM 295 O LYS A 22 0.679 -9.422 0.416 1.00 0.00 O ATOM 296 CB LYS A 22 -1.143 -10.059 3.016 1.00 0.00 C ATOM 297 CG LYS A 22 -2.503 -9.849 2.374 1.00 0.00 C ATOM 298 CD LYS A 22 -3.516 -10.874 2.852 1.00 0.00 C ATOM 299 CE LYS A 22 -3.840 -10.713 4.331 1.00 0.00 C ATOM 300 NZ LYS A 22 -4.863 -11.689 4.785 1.00 0.00 N1+ ATOM 0 H LYS A 22 -1.142 -7.814 3.988 1.00 0.00 H new ATOM 0 HA LYS A 22 0.884 -9.367 2.916 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -0.770 -11.044 2.737 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -1.260 -10.057 4.100 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.863 -8.847 2.605 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.407 -9.911 1.290 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.431 -10.778 2.268 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.128 -11.877 2.673 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.930 -10.842 4.918 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.198 -9.700 4.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.055 -11.546 5.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.740 -11.550 4.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.512 -12.656 4.633 1.00 0.00 H new ATOM 314 N HIS A 23 -0.924 -7.884 0.619 1.00 0.00 N ATOM 315 CA HIS A 23 -1.005 -7.680 -0.818 1.00 0.00 C ATOM 316 C HIS A 23 0.265 -7.030 -1.341 1.00 0.00 C ATOM 317 O HIS A 23 0.964 -7.620 -2.166 1.00 0.00 O ATOM 318 CB HIS A 23 -2.217 -6.844 -1.212 1.00 0.00 C ATOM 319 CG HIS A 23 -2.510 -6.900 -2.684 1.00 0.00 C ATOM 320 ND1 HIS A 23 -2.215 -5.874 -3.559 1.00 0.00 N ATOM 321 CD2 HIS A 23 -3.092 -7.869 -3.430 1.00 0.00 C ATOM 322 CE1 HIS A 23 -2.604 -6.211 -4.775 1.00 0.00 C ATOM 323 NE2 HIS A 23 -3.138 -7.415 -4.724 1.00 0.00 N ATOM 0 H HIS A 23 -1.535 -7.287 1.176 1.00 0.00 H new ATOM 0 HA HIS A 23 -1.118 -8.664 -1.272 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -3.089 -7.194 -0.659 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -2.048 -5.808 -0.919 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -1.767 -4.993 -3.306 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -3.453 -8.822 -3.073 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -2.502 -5.603 -5.662 1.00 0.00 H new ATOM 332 N CYS A 24 0.588 -5.835 -0.836 1.00 0.00 N ATOM 333 CA CYS A 24 1.756 -5.093 -1.317 1.00 0.00 C ATOM 334 C CYS A 24 3.005 -5.950 -1.186 1.00 0.00 C ATOM 335 O CYS A 24 3.933 -5.839 -1.974 1.00 0.00 O ATOM 336 CB CYS A 24 1.985 -3.819 -0.498 1.00 0.00 C ATOM 337 SG CYS A 24 2.140 -2.262 -1.454 1.00 0.00 S ATOM 0 H CYS A 24 0.061 -5.364 -0.100 1.00 0.00 H new ATOM 0 HA CYS A 24 1.566 -4.832 -2.358 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.159 -3.709 0.204 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.891 -3.950 0.094 1.00 0.00 H new ATOM 342 N ARG A 25 3.013 -6.798 -0.171 1.00 0.00 N ATOM 343 CA ARG A 25 4.185 -7.579 0.173 1.00 0.00 C ATOM 344 C ARG A 25 4.251 -8.902 -0.581 1.00 0.00 C ATOM 345 O ARG A 25 5.337 -9.421 -0.827 1.00 0.00 O ATOM 346 CB ARG A 25 4.198 -7.820 1.674 1.00 0.00 C ATOM 347 CG ARG A 25 4.159 -6.530 2.463 1.00 0.00 C ATOM 348 CD ARG A 25 5.433 -5.732 2.265 1.00 0.00 C ATOM 349 NE ARG A 25 6.336 -5.879 3.408 1.00 0.00 N ATOM 350 CZ ARG A 25 7.514 -6.505 3.373 1.00 0.00 C ATOM 351 NH1 ARG A 25 7.972 -7.025 2.244 1.00 0.00 N1+ ATOM 352 NH2 ARG A 25 8.241 -6.600 4.478 1.00 0.00 N ATOM 0 H ARG A 25 2.209 -6.963 0.435 1.00 0.00 H new ATOM 0 HA ARG A 25 5.066 -7.011 -0.124 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.342 -8.437 1.948 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.094 -8.380 1.942 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.301 -5.935 2.151 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.025 -6.751 3.522 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.936 -6.065 1.357 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.187 -4.679 2.126 1.00 0.00 H new ATOM 0 HE ARG A 25 6.043 -5.473 4.297 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.423 -6.949 1.388 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.874 -7.501 2.231 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.899 -6.196 5.350 1.00 0.00 H new ATOM 0 HH22 ARG A 25 9.142 -7.078 4.456 1.00 0.00 H new ATOM 366 N ASN A 26 3.104 -9.445 -0.948 1.00 0.00 N ATOM 367 CA ASN A 26 3.079 -10.743 -1.625 1.00 0.00 C ATOM 368 C ASN A 26 3.269 -10.588 -3.122 1.00 0.00 C ATOM 369 O ASN A 26 4.085 -11.284 -3.727 1.00 0.00 O ATOM 370 CB ASN A 26 1.777 -11.503 -1.350 1.00 0.00 C ATOM 371 CG ASN A 26 1.802 -12.288 -0.052 1.00 0.00 C ATOM 372 OD1 ASN A 26 2.577 -11.823 0.909 1.00 0.00 O flip ATOM 373 ND2 ASN A 26 1.129 -13.309 0.083 1.00 0.00 N flip ATOM 0 H ASN A 26 2.189 -9.022 -0.795 1.00 0.00 H new ATOM 0 HA ASN A 26 3.909 -11.321 -1.220 1.00 0.00 H new ATOM 0 HB2 ASN A 26 0.950 -10.794 -1.322 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.582 -12.187 -2.176 1.00 0.00 H new ATOM 0 HD21 ASN A 26 0.541 -13.638 -0.683 1.00 0.00 H new ATOM 0 HD22 ASN A 26 1.159 -13.827 0.961 1.00 0.00 H new ATOM 380 N ASN A 27 2.527 -9.669 -3.717 1.00 0.00 N ATOM 381 CA ASN A 27 2.549 -9.522 -5.167 1.00 0.00 C ATOM 382 C ASN A 27 3.688 -8.612 -5.612 1.00 0.00 C ATOM 383 O ASN A 27 4.346 -8.884 -6.613 1.00 0.00 O ATOM 384 CB ASN A 27 1.202 -8.997 -5.692 1.00 0.00 C ATOM 385 CG ASN A 27 1.124 -7.480 -5.758 1.00 0.00 C ATOM 386 OD1 ASN A 27 1.352 -6.882 -6.807 1.00 0.00 O ATOM 387 ND2 ASN A 27 0.833 -6.847 -4.634 1.00 0.00 N ATOM 0 H ASN A 27 1.909 -9.021 -3.229 1.00 0.00 H new ATOM 0 HA ASN A 27 2.719 -10.511 -5.594 1.00 0.00 H new ATOM 0 HB2 ASN A 27 1.025 -9.405 -6.687 1.00 0.00 H new ATOM 0 HB3 ASN A 27 0.402 -9.366 -5.050 1.00 0.00 H new ATOM 0 HD21 ASN A 27 0.792 -5.828 -4.619 1.00 0.00 H new ATOM 0 HD22 ASN A 27 0.650 -7.378 -3.783 1.00 0.00 H new ATOM 394 N GLU A 28 3.937 -7.540 -4.867 1.00 0.00 N ATOM 395 CA GLU A 28 4.945 -6.576 -5.275 1.00 0.00 C ATOM 396 C GLU A 28 6.155 -6.617 -4.341 1.00 0.00 C ATOM 397 O GLU A 28 7.259 -6.225 -4.723 1.00 0.00 O ATOM 398 CB GLU A 28 4.335 -5.172 -5.294 1.00 0.00 C ATOM 399 CG GLU A 28 5.130 -4.170 -6.107 1.00 0.00 C ATOM 400 CD GLU A 28 5.152 -4.500 -7.581 1.00 0.00 C ATOM 401 OE1 GLU A 28 4.176 -4.162 -8.286 1.00 0.00 O ATOM 402 OE2 GLU A 28 6.150 -5.085 -8.048 1.00 0.00 O1- ATOM 0 H GLU A 28 3.462 -7.321 -3.991 1.00 0.00 H new ATOM 0 HA GLU A 28 5.288 -6.835 -6.277 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.324 -5.231 -5.696 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.250 -4.809 -4.270 1.00 0.00 H new ATOM 0 HG2 GLU A 28 4.704 -3.176 -5.968 1.00 0.00 H new ATOM 0 HG3 GLU A 28 6.153 -4.134 -5.732 1.00 0.00 H new ATOM 409 N HIS A 29 5.932 -7.120 -3.123 1.00 0.00 N ATOM 410 CA HIS A 29 6.988 -7.306 -2.138 1.00 0.00 C ATOM 411 C HIS A 29 7.643 -5.969 -1.804 1.00 0.00 C ATOM 412 O HIS A 29 8.866 -5.841 -1.817 1.00 0.00 O ATOM 413 CB HIS A 29 8.026 -8.324 -2.639 1.00 0.00 C ATOM 414 CG HIS A 29 8.938 -8.850 -1.569 1.00 0.00 C ATOM 415 ND1 HIS A 29 8.560 -9.823 -0.668 1.00 0.00 N ATOM 416 CD2 HIS A 29 10.218 -8.535 -1.260 1.00 0.00 C ATOM 417 CE1 HIS A 29 9.564 -10.079 0.146 1.00 0.00 C ATOM 418 NE2 HIS A 29 10.582 -9.313 -0.192 1.00 0.00 N ATOM 0 H HIS A 29 5.010 -7.409 -2.797 1.00 0.00 H new ATOM 0 HA HIS A 29 6.546 -7.705 -1.225 1.00 0.00 H new ATOM 0 HB2 HIS A 29 7.503 -9.162 -3.100 1.00 0.00 H new ATOM 0 HB3 HIS A 29 8.629 -7.858 -3.418 1.00 0.00 H new ATOM 0 HD2 HIS A 29 10.837 -7.806 -1.762 1.00 0.00 H new ATOM 0 HE1 HIS A 29 9.554 -10.796 0.954 1.00 0.00 H new ATOM 0 HE2 HIS A 29 11.493 -9.301 0.267 1.00 0.00 H new ATOM 427 N LEU A 30 6.818 -4.966 -1.512 1.00 0.00 N ATOM 428 CA LEU A 30 7.333 -3.640 -1.188 1.00 0.00 C ATOM 429 C LEU A 30 7.859 -3.589 0.241 1.00 0.00 C ATOM 430 O LEU A 30 8.029 -4.621 0.877 1.00 0.00 O ATOM 431 CB LEU A 30 6.280 -2.548 -1.401 1.00 0.00 C ATOM 432 CG LEU A 30 5.703 -2.451 -2.817 1.00 0.00 C ATOM 433 CD1 LEU A 30 4.966 -1.136 -3.011 1.00 0.00 C ATOM 434 CD2 LEU A 30 6.796 -2.601 -3.858 1.00 0.00 C ATOM 0 H LEU A 30 5.801 -5.045 -1.493 1.00 0.00 H new ATOM 0 HA LEU A 30 8.159 -3.447 -1.873 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.459 -2.719 -0.705 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.723 -1.586 -1.142 1.00 0.00 H new ATOM 0 HG LEU A 30 4.992 -3.267 -2.945 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.565 -1.090 -4.024 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.148 -1.068 -2.293 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.655 -0.306 -2.855 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.361 -2.529 -4.855 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.535 -1.811 -3.726 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.278 -3.572 -3.742 1.00 0.00 H new ATOM 446 N LEU A 31 8.102 -2.394 0.745 1.00 0.00 N ATOM 447 CA LEU A 31 8.812 -2.236 2.009 1.00 0.00 C ATOM 448 C LEU A 31 7.879 -2.259 3.211 1.00 0.00 C ATOM 449 O LEU A 31 8.136 -2.968 4.184 1.00 0.00 O ATOM 450 CB LEU A 31 9.608 -0.942 1.974 1.00 0.00 C ATOM 451 CG LEU A 31 10.365 -0.737 0.669 1.00 0.00 C ATOM 452 CD1 LEU A 31 11.179 0.538 0.711 1.00 0.00 C ATOM 453 CD2 LEU A 31 11.247 -1.936 0.366 1.00 0.00 C ATOM 0 H LEU A 31 7.821 -1.518 0.304 1.00 0.00 H new ATOM 0 HA LEU A 31 9.485 -3.086 2.126 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.931 -0.102 2.129 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.317 -0.937 2.802 1.00 0.00 H new ATOM 0 HG LEU A 31 9.636 -0.641 -0.135 1.00 0.00 H new ATOM 0 HD11 LEU A 31 11.710 0.662 -0.233 1.00 0.00 H new ATOM 0 HD12 LEU A 31 10.515 1.388 0.868 1.00 0.00 H new ATOM 0 HD13 LEU A 31 11.898 0.484 1.528 1.00 0.00 H new ATOM 0 HD21 LEU A 31 11.779 -1.769 -0.571 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.967 -2.071 1.173 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.629 -2.829 0.278 1.00 0.00 H new ATOM 465 N SER A 32 6.796 -1.495 3.155 1.00 0.00 N ATOM 466 CA SER A 32 5.879 -1.445 4.298 1.00 0.00 C ATOM 467 C SER A 32 4.596 -2.144 3.946 1.00 0.00 C ATOM 468 O SER A 32 3.883 -2.689 4.783 1.00 0.00 O ATOM 469 CB SER A 32 5.566 -0.006 4.656 1.00 0.00 C ATOM 470 OG SER A 32 6.589 0.577 5.440 1.00 0.00 O ATOM 0 H SER A 32 6.531 -0.916 2.358 1.00 0.00 H new ATOM 0 HA SER A 32 6.354 -1.937 5.147 1.00 0.00 H new ATOM 0 HB2 SER A 32 5.433 0.574 3.743 1.00 0.00 H new ATOM 0 HB3 SER A 32 4.623 0.036 5.201 1.00 0.00 H new ATOM 0 HG SER A 32 6.732 1.504 5.155 1.00 0.00 H new ATOM 476 N GLY A 33 4.340 -2.094 2.675 1.00 0.00 N ATOM 477 CA GLY A 33 3.345 -2.906 2.046 1.00 0.00 C ATOM 478 C GLY A 33 1.934 -2.675 2.507 1.00 0.00 C ATOM 479 O GLY A 33 1.141 -3.582 2.460 1.00 0.00 O ATOM 0 H GLY A 33 4.829 -1.472 2.031 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.389 -2.736 0.970 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.597 -3.953 2.214 1.00 0.00 H new ATOM 483 N ARG A 34 1.595 -1.482 2.916 1.00 0.00 N ATOM 484 CA ARG A 34 0.232 -1.205 3.319 1.00 0.00 C ATOM 485 C ARG A 34 -0.651 -0.851 2.088 1.00 0.00 C ATOM 486 O ARG A 34 -0.955 0.301 1.861 1.00 0.00 O ATOM 487 CB ARG A 34 0.316 -0.063 4.328 1.00 0.00 C ATOM 488 CG ARG A 34 0.028 -0.422 5.772 1.00 0.00 C ATOM 489 CD ARG A 34 0.316 0.766 6.683 1.00 0.00 C ATOM 490 NE ARG A 34 0.126 0.437 8.091 1.00 0.00 N ATOM 491 CZ ARG A 34 0.964 0.798 9.064 1.00 0.00 C ATOM 492 NH1 ARG A 34 2.050 1.514 8.787 1.00 0.00 N1+ ATOM 493 NH2 ARG A 34 0.719 0.435 10.314 1.00 0.00 N ATOM 0 H ARG A 34 2.233 -0.689 2.981 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.243 -2.075 3.772 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.316 0.368 4.275 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.383 0.716 4.023 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -1.014 -0.725 5.877 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.639 -1.274 6.070 1.00 0.00 H new ATOM 0 HD2 ARG A 34 1.340 1.103 6.525 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.338 1.596 6.414 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.700 -0.103 8.348 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.247 1.791 7.825 1.00 0.00 H new ATOM 0 HH12 ARG A 34 2.686 1.786 9.536 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -0.109 -0.120 10.531 1.00 0.00 H new ATOM 0 HH22 ARG A 34 1.358 0.710 11.060 1.00 0.00 H new ATOM 507 N CYS A 35 -1.010 -1.842 1.257 1.00 0.00 N ATOM 508 CA CYS A 35 -1.849 -1.589 0.056 1.00 0.00 C ATOM 509 C CYS A 35 -3.356 -1.891 0.200 1.00 0.00 C ATOM 510 O CYS A 35 -3.755 -3.049 0.294 1.00 0.00 O ATOM 511 CB CYS A 35 -1.288 -2.341 -1.155 1.00 0.00 C ATOM 512 SG CYS A 35 -2.533 -2.798 -2.416 1.00 0.00 S ATOM 0 H CYS A 35 -0.741 -2.817 1.385 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.791 -0.509 -0.083 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.523 -1.724 -1.626 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.795 -3.248 -0.806 1.00 0.00 H new ATOM 517 N ARG A 36 -4.202 -0.854 0.156 1.00 0.00 N ATOM 518 CA ARG A 36 -5.649 -1.053 -0.017 1.00 0.00 C ATOM 519 C ARG A 36 -6.326 0.188 -0.607 1.00 0.00 C ATOM 520 O ARG A 36 -5.665 1.170 -0.916 1.00 0.00 O ATOM 521 CB ARG A 36 -6.347 -1.517 1.272 1.00 0.00 C ATOM 522 CG ARG A 36 -5.946 -0.788 2.535 1.00 0.00 C ATOM 523 CD ARG A 36 -6.373 -1.586 3.762 1.00 0.00 C ATOM 524 NE ARG A 36 -6.265 -0.813 5.003 1.00 0.00 N ATOM 525 CZ ARG A 36 -6.414 -1.319 6.236 1.00 0.00 C ATOM 526 NH1 ARG A 36 -6.581 -2.620 6.427 1.00 0.00 N1+ ATOM 527 NH2 ARG A 36 -6.376 -0.514 7.288 1.00 0.00 N ATOM 0 H ARG A 36 -3.915 0.122 0.237 1.00 0.00 H new ATOM 0 HA ARG A 36 -5.760 -1.864 -0.736 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -7.424 -1.410 1.139 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -6.147 -2.580 1.409 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -4.867 -0.636 2.549 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -6.407 0.199 2.556 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -7.403 -1.919 3.634 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.756 -2.481 3.841 1.00 0.00 H new ATOM 0 HE ARG A 36 -6.062 0.183 4.923 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -6.598 -3.255 5.629 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -6.693 -2.986 7.372 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -6.234 0.488 7.159 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -6.489 -0.896 8.227 1.00 0.00 H new ATOM 541 N ASP A 37 -7.638 0.096 -0.813 1.00 0.00 N ATOM 542 CA ASP A 37 -8.411 1.137 -1.501 1.00 0.00 C ATOM 543 C ASP A 37 -9.529 1.675 -0.621 1.00 0.00 C ATOM 544 O ASP A 37 -9.450 2.791 -0.126 1.00 0.00 O ATOM 545 CB ASP A 37 -8.984 0.577 -2.811 1.00 0.00 C ATOM 546 CG ASP A 37 -10.017 1.479 -3.464 1.00 0.00 C ATOM 547 OD1 ASP A 37 -9.629 2.389 -4.222 1.00 0.00 O ATOM 548 OD2 ASP A 37 -11.222 1.258 -3.249 1.00 0.00 O1- ATOM 0 H ASP A 37 -8.198 -0.700 -0.509 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.741 1.967 -1.725 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -8.166 0.410 -3.512 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -9.437 -0.394 -2.612 1.00 0.00 H new ATOM 553 N ASP A 38 -10.570 0.874 -0.429 1.00 0.00 N ATOM 554 CA ASP A 38 -11.697 1.269 0.412 1.00 0.00 C ATOM 555 C ASP A 38 -11.218 1.601 1.819 1.00 0.00 C ATOM 556 O ASP A 38 -11.750 2.489 2.485 1.00 0.00 O ATOM 557 CB ASP A 38 -12.732 0.153 0.452 1.00 0.00 C ATOM 558 CG ASP A 38 -13.918 0.488 1.336 1.00 0.00 C ATOM 559 OD1 ASP A 38 -14.703 1.388 0.971 1.00 0.00 O ATOM 560 OD2 ASP A 38 -14.074 -0.155 2.394 1.00 0.00 O1- ATOM 0 H ASP A 38 -10.659 -0.054 -0.844 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.158 2.160 -0.013 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -13.083 -0.048 -0.560 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -12.261 -0.761 0.813 1.00 0.00 H new ATOM 565 N PHE A 39 -10.204 0.877 2.257 1.00 0.00 N ATOM 566 CA PHE A 39 -9.522 1.183 3.494 1.00 0.00 C ATOM 567 C PHE A 39 -8.168 1.773 3.128 1.00 0.00 C ATOM 568 O PHE A 39 -7.720 1.603 1.996 1.00 0.00 O ATOM 569 CB PHE A 39 -9.347 -0.078 4.337 1.00 0.00 C ATOM 570 CG PHE A 39 -10.554 -0.976 4.356 1.00 0.00 C ATOM 571 CD1 PHE A 39 -11.588 -0.741 5.245 1.00 0.00 C ATOM 572 CD2 PHE A 39 -10.653 -2.059 3.484 1.00 0.00 C ATOM 573 CE1 PHE A 39 -12.701 -1.558 5.269 1.00 0.00 C ATOM 574 CE2 PHE A 39 -11.766 -2.878 3.506 1.00 0.00 C ATOM 575 CZ PHE A 39 -12.791 -2.627 4.400 1.00 0.00 C ATOM 0 H PHE A 39 -9.834 0.064 1.765 1.00 0.00 H new ATOM 0 HA PHE A 39 -10.102 1.891 4.087 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -8.495 -0.641 3.957 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -9.107 0.212 5.360 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -11.524 0.092 5.929 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -9.854 -2.260 2.786 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -13.501 -1.361 5.967 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -11.835 -3.714 2.825 1.00 0.00 H new ATOM 0 HZ PHE A 39 -13.661 -3.267 4.418 1.00 0.00 H new ATOM 585 N ARG A 40 -7.499 2.438 4.051 1.00 0.00 N ATOM 586 CA ARG A 40 -6.284 3.157 3.692 1.00 0.00 C ATOM 587 C ARG A 40 -5.081 2.673 4.500 1.00 0.00 C ATOM 588 O ARG A 40 -5.101 2.638 5.728 1.00 0.00 O ATOM 589 CB ARG A 40 -6.503 4.664 3.874 1.00 0.00 C ATOM 590 CG ARG A 40 -6.852 5.074 5.297 1.00 0.00 C ATOM 591 CD ARG A 40 -7.066 6.574 5.411 1.00 0.00 C ATOM 592 NE ARG A 40 -7.291 6.990 6.795 1.00 0.00 N ATOM 593 CZ ARG A 40 -7.855 8.147 7.142 1.00 0.00 C ATOM 594 NH1 ARG A 40 -8.310 8.974 6.209 1.00 0.00 N1+ ATOM 595 NH2 ARG A 40 -7.982 8.470 8.423 1.00 0.00 N ATOM 0 H ARG A 40 -7.765 2.498 5.034 1.00 0.00 H new ATOM 0 HA ARG A 40 -6.062 2.955 2.644 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -5.600 5.191 3.567 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -7.303 4.987 3.208 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -7.754 4.552 5.616 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -6.052 4.768 5.971 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -6.196 7.096 5.012 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -7.921 6.866 4.801 1.00 0.00 H new ATOM 0 HE ARG A 40 -6.999 6.357 7.539 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.229 8.725 5.223 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.741 9.859 6.478 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -7.648 7.832 9.145 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -8.414 9.356 8.685 1.00 0.00 H new ATOM 609 N CYS A 41 -4.052 2.256 3.778 1.00 0.00 N ATOM 610 CA CYS A 41 -2.799 1.790 4.365 1.00 0.00 C ATOM 611 C CYS A 41 -1.572 2.461 3.673 1.00 0.00 C ATOM 612 O CYS A 41 -1.603 2.669 2.477 1.00 0.00 O ATOM 613 CB CYS A 41 -2.782 0.265 4.238 1.00 0.00 C ATOM 614 SG CYS A 41 -3.277 -0.658 5.734 1.00 0.00 S ATOM 0 H CYS A 41 -4.061 2.230 2.758 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.730 2.070 5.416 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -3.444 -0.021 3.421 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.776 -0.047 3.957 1.00 0.00 H new ATOM 619 N TRP A 42 -0.507 2.807 4.416 1.00 0.00 N ATOM 620 CA TRP A 42 0.739 3.376 3.817 1.00 0.00 C ATOM 621 C TRP A 42 1.704 2.302 3.233 1.00 0.00 C ATOM 622 O TRP A 42 2.424 1.628 3.983 1.00 0.00 O ATOM 623 CB TRP A 42 1.535 4.148 4.881 1.00 0.00 C ATOM 624 CG TRP A 42 0.861 5.354 5.464 1.00 0.00 C ATOM 625 CD1 TRP A 42 0.082 5.393 6.583 1.00 0.00 C ATOM 626 CD2 TRP A 42 0.943 6.702 4.988 1.00 0.00 C ATOM 627 NE1 TRP A 42 -0.339 6.678 6.821 1.00 0.00 N ATOM 628 CE2 TRP A 42 0.175 7.499 5.855 1.00 0.00 C ATOM 629 CE3 TRP A 42 1.584 7.313 3.908 1.00 0.00 C ATOM 630 CZ2 TRP A 42 0.034 8.871 5.676 1.00 0.00 C ATOM 631 CZ3 TRP A 42 1.442 8.673 3.730 1.00 0.00 C ATOM 632 CH2 TRP A 42 0.672 9.441 4.608 1.00 0.00 C ATOM 0 H TRP A 42 -0.472 2.708 5.431 1.00 0.00 H new ATOM 0 HA TRP A 42 0.395 4.018 3.006 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.775 3.463 5.694 1.00 0.00 H new ATOM 0 HB3 TRP A 42 2.481 4.463 4.440 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -0.167 4.537 7.193 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -0.938 6.973 7.593 1.00 0.00 H new ATOM 0 HE3 TRP A 42 2.181 6.730 3.223 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -0.558 9.466 6.356 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 1.934 9.153 2.897 1.00 0.00 H new ATOM 0 HH2 TRP A 42 0.579 10.504 4.440 1.00 0.00 H new ATOM 643 N CYS A 43 1.762 2.123 1.916 1.00 0.00 N ATOM 644 CA CYS A 43 2.762 1.200 1.360 1.00 0.00 C ATOM 645 C CYS A 43 4.021 1.975 0.975 1.00 0.00 C ATOM 646 O CYS A 43 3.970 2.954 0.222 1.00 0.00 O ATOM 647 CB CYS A 43 2.230 0.360 0.174 1.00 0.00 C ATOM 648 SG CYS A 43 3.310 -1.033 -0.309 1.00 0.00 S ATOM 0 H CYS A 43 1.158 2.581 1.233 1.00 0.00 H new ATOM 0 HA CYS A 43 3.005 0.478 2.140 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.247 -0.032 0.434 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.095 1.014 -0.687 1.00 0.00 H new ATOM 653 N THR A 44 5.142 1.548 1.543 1.00 0.00 N ATOM 654 CA THR A 44 6.417 2.221 1.357 1.00 0.00 C ATOM 655 C THR A 44 7.274 1.486 0.338 1.00 0.00 C ATOM 656 O THR A 44 7.284 0.247 0.308 1.00 0.00 O ATOM 657 CB THR A 44 7.195 2.306 2.689 1.00 0.00 C ATOM 658 OG1 THR A 44 6.319 2.697 3.749 1.00 0.00 O ATOM 659 CG2 THR A 44 8.340 3.288 2.588 1.00 0.00 C ATOM 0 H THR A 44 5.191 0.726 2.145 1.00 0.00 H new ATOM 0 HA THR A 44 6.203 3.227 0.996 1.00 0.00 H new ATOM 0 HB THR A 44 7.603 1.318 2.902 1.00 0.00 H new ATOM 0 HG1 THR A 44 6.494 3.630 3.991 1.00 0.00 H new ATOM 0 HG21 THR A 44 8.870 3.328 3.540 1.00 0.00 H new ATOM 0 HG22 THR A 44 9.026 2.968 1.804 1.00 0.00 H new ATOM 0 HG23 THR A 44 7.951 4.277 2.348 1.00 0.00 H new ATOM 667 N ASN A 45 7.978 2.267 -0.479 1.00 0.00 N ATOM 668 CA ASN A 45 8.909 1.761 -1.479 1.00 0.00 C ATOM 669 C ASN A 45 9.971 2.837 -1.738 1.00 0.00 C ATOM 670 O ASN A 45 10.107 3.769 -0.947 1.00 0.00 O ATOM 671 CB ASN A 45 8.144 1.388 -2.758 1.00 0.00 C ATOM 672 CG ASN A 45 8.984 0.606 -3.755 1.00 0.00 C ATOM 673 OD1 ASN A 45 9.512 1.163 -4.715 1.00 0.00 O ATOM 674 ND2 ASN A 45 9.138 -0.684 -3.515 1.00 0.00 N ATOM 0 H ASN A 45 7.915 3.285 -0.463 1.00 0.00 H new ATOM 0 HA ASN A 45 9.407 0.858 -1.126 1.00 0.00 H new ATOM 0 HB2 ASN A 45 7.268 0.798 -2.490 1.00 0.00 H new ATOM 0 HB3 ASN A 45 7.781 2.299 -3.235 1.00 0.00 H new ATOM 0 HD21 ASN A 45 9.711 -1.254 -4.137 1.00 0.00 H new ATOM 0 HD22 ASN A 45 8.683 -1.110 -2.708 1.00 0.00 H new ATOM 681 N ARG A 46 10.736 2.721 -2.806 1.00 0.00 N ATOM 682 CA ARG A 46 11.742 3.725 -3.107 1.00 0.00 C ATOM 683 C ARG A 46 11.299 4.557 -4.298 1.00 0.00 C ATOM 684 O ARG A 46 10.440 4.136 -5.074 1.00 0.00 O ATOM 685 CB ARG A 46 13.108 3.090 -3.386 1.00 0.00 C ATOM 686 CG ARG A 46 13.582 2.134 -2.304 1.00 0.00 C ATOM 687 CD ARG A 46 13.269 0.698 -2.676 1.00 0.00 C ATOM 688 NE ARG A 46 13.751 -0.257 -1.680 1.00 0.00 N ATOM 689 CZ ARG A 46 14.091 -1.513 -1.966 1.00 0.00 C ATOM 690 NH1 ARG A 46 14.033 -1.947 -3.219 1.00 0.00 N1+ ATOM 691 NH2 ARG A 46 14.495 -2.332 -1.004 1.00 0.00 N ATOM 0 H ARG A 46 10.683 1.952 -3.474 1.00 0.00 H new ATOM 0 HA ARG A 46 11.848 4.367 -2.233 1.00 0.00 H new ATOM 0 HB2 ARG A 46 13.060 2.554 -4.334 1.00 0.00 H new ATOM 0 HB3 ARG A 46 13.847 3.882 -3.505 1.00 0.00 H new ATOM 0 HG2 ARG A 46 14.656 2.250 -2.156 1.00 0.00 H new ATOM 0 HG3 ARG A 46 13.101 2.382 -1.358 1.00 0.00 H new ATOM 0 HD2 ARG A 46 12.191 0.583 -2.793 1.00 0.00 H new ATOM 0 HD3 ARG A 46 13.720 0.470 -3.642 1.00 0.00 H new ATOM 0 HE ARG A 46 13.832 0.055 -0.712 1.00 0.00 H new ATOM 0 HH11 ARG A 46 13.728 -1.319 -3.963 1.00 0.00 H new ATOM 0 HH12 ARG A 46 14.293 -2.909 -3.438 1.00 0.00 H new ATOM 0 HH21 ARG A 46 14.546 -2.001 -0.041 1.00 0.00 H new ATOM 0 HH22 ARG A 46 14.754 -3.293 -1.228 1.00 0.00 H new ATOM 705 N CYS A 47 11.873 5.736 -4.432 1.00 0.00 N ATOM 706 CA CYS A 47 11.535 6.629 -5.522 1.00 0.00 C ATOM 707 C CYS A 47 12.772 7.402 -5.955 1.00 0.00 C ATOM 708 O CYS A 47 13.060 7.435 -7.171 1.00 0.00 O ATOM 709 CB CYS A 47 10.399 7.583 -5.118 1.00 0.00 C ATOM 710 SG CYS A 47 10.814 8.767 -3.788 1.00 0.00 S ATOM 711 OXT CYS A 47 13.490 7.920 -5.074 1.00 0.00 O ATOM 0 H CYS A 47 12.581 6.100 -3.794 1.00 0.00 H new ATOM 0 HA CYS A 47 11.180 6.037 -6.366 1.00 0.00 H new ATOM 0 HB2 CYS A 47 10.087 8.145 -5.999 1.00 0.00 H new ATOM 0 HB3 CYS A 47 9.543 6.989 -4.799 1.00 0.00 H new