USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 281 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 9 HIS : no HD1:sc= -0.165 K(o=-0.68,f=-1.6) USER MOD Set 1.2: A 12 GLN : amide:sc= -0.516 K(o=-0.68,f=-6.3!) USER MOD Single : A 1 VAL N :NH3+ 172:sc= -0.278 (180deg=-0.462) USER MOD Single : A 4 ASN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 8 LYS NZ :NH3+ -171:sc= -0.0134 (180deg=-0.132) USER MOD Single : A 10 SER OG : rot 180:sc= 0.0139 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 161:sc= -0.0544 (180deg=-0.436) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl 159:sc= -0.375 (180deg=-1.29) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= -0.163 X(o=-0.16,f=-0.11) USER MOD Single : A 31 LYS NZ :NH3+ -155:sc= -0.147 (180deg=-0.673) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 162:sc= -0.0216 (180deg=-0.261) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -5.641 -8.201 -3.784 1.00 0.00 N ATOM 2 CA VAL A 1 -5.115 -6.852 -3.482 1.00 0.00 C ATOM 3 C VAL A 1 -3.604 -6.812 -3.655 1.00 0.00 C ATOM 4 O VAL A 1 -2.991 -7.806 -4.036 1.00 0.00 O ATOM 5 CB VAL A 1 -5.477 -6.405 -2.053 1.00 0.00 C ATOM 6 CG1 VAL A 1 -6.971 -6.145 -1.937 1.00 0.00 C ATOM 7 CG2 VAL A 1 -5.037 -7.450 -1.040 1.00 0.00 C ATOM 0 H1 VAL A 1 -6.649 -8.245 -3.531 1.00 0.00 H new ATOM 0 H2 VAL A 1 -5.530 -8.398 -4.799 1.00 0.00 H new ATOM 0 H3 VAL A 1 -5.115 -8.910 -3.234 1.00 0.00 H new ATOM 0 HA VAL A 1 -5.580 -6.163 -4.187 1.00 0.00 H new ATOM 0 HB VAL A 1 -4.949 -5.475 -1.840 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -7.208 -5.830 -0.921 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -7.259 -5.360 -2.636 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -7.518 -7.058 -2.171 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -5.301 -7.117 -0.036 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -5.537 -8.395 -1.252 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -3.958 -7.588 -1.105 1.00 0.00 H new ATOM 19 N GLY A 2 -3.011 -5.662 -3.374 1.00 0.00 N ATOM 20 CA GLY A 2 -1.584 -5.504 -3.553 1.00 0.00 C ATOM 21 C GLY A 2 -1.271 -4.823 -4.862 1.00 0.00 C ATOM 22 O GLY A 2 -1.731 -5.255 -5.919 1.00 0.00 O ATOM 0 H GLY A 2 -3.494 -4.834 -3.025 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.174 -4.920 -2.729 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.101 -6.481 -3.523 1.00 0.00 H new ATOM 26 N ILE A 3 -0.507 -3.751 -4.796 1.00 0.00 N ATOM 27 CA ILE A 3 -0.275 -2.919 -5.962 1.00 0.00 C ATOM 28 C ILE A 3 1.131 -3.113 -6.510 1.00 0.00 C ATOM 29 O ILE A 3 1.938 -3.856 -5.944 1.00 0.00 O ATOM 30 CB ILE A 3 -0.472 -1.442 -5.595 1.00 0.00 C ATOM 31 CG1 ILE A 3 0.715 -0.946 -4.771 1.00 0.00 C ATOM 32 CG2 ILE A 3 -1.771 -1.280 -4.815 1.00 0.00 C ATOM 33 CD1 ILE A 3 0.593 0.493 -4.349 1.00 0.00 C ATOM 0 H ILE A 3 -0.036 -3.435 -3.948 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.990 -3.213 -6.730 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.531 -0.846 -6.506 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.816 -1.570 -3.883 1.00 0.00 H new ATOM 0 HG13 ILE A 3 1.628 -1.070 -5.353 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.911 -0.231 -4.554 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.608 -1.616 -5.428 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.725 -1.877 -3.904 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.470 0.777 -3.768 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.522 1.127 -5.233 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.302 0.619 -3.740 1.00 0.00 H new ATOM 45 N ASN A 4 1.419 -2.426 -7.604 1.00 0.00 N ATOM 46 CA ASN A 4 2.736 -2.480 -8.221 1.00 0.00 C ATOM 47 C ASN A 4 3.519 -1.238 -7.840 1.00 0.00 C ATOM 48 O ASN A 4 3.388 -0.187 -8.466 1.00 0.00 O ATOM 49 CB ASN A 4 2.632 -2.589 -9.746 1.00 0.00 C ATOM 50 CG ASN A 4 3.996 -2.606 -10.417 1.00 0.00 C ATOM 51 OD1 ASN A 4 4.981 -3.073 -9.842 1.00 0.00 O ATOM 52 ND2 ASN A 4 4.063 -2.098 -11.637 1.00 0.00 N ATOM 0 H ASN A 4 0.754 -1.821 -8.086 1.00 0.00 H new ATOM 0 HA ASN A 4 3.253 -3.369 -7.859 1.00 0.00 H new ATOM 0 HB2 ASN A 4 2.090 -3.498 -10.007 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.051 -1.750 -10.129 1.00 0.00 H new ATOM 0 HD21 ASN A 4 4.953 -2.084 -12.135 1.00 0.00 H new ATOM 0 HD22 ASN A 4 3.225 -1.721 -12.079 1.00 0.00 H new ATOM 59 N VAL A 5 4.316 -1.362 -6.799 1.00 0.00 N ATOM 60 CA VAL A 5 5.055 -0.237 -6.267 1.00 0.00 C ATOM 61 C VAL A 5 6.266 -0.764 -5.496 1.00 0.00 C ATOM 62 O VAL A 5 6.472 -1.975 -5.428 1.00 0.00 O ATOM 63 CB VAL A 5 4.148 0.613 -5.339 1.00 0.00 C ATOM 64 CG1 VAL A 5 4.253 0.148 -3.911 1.00 0.00 C ATOM 65 CG2 VAL A 5 4.467 2.095 -5.458 1.00 0.00 C ATOM 0 H VAL A 5 4.469 -2.239 -6.301 1.00 0.00 H new ATOM 0 HA VAL A 5 5.392 0.401 -7.084 1.00 0.00 H new ATOM 0 HB VAL A 5 3.117 0.472 -5.664 1.00 0.00 H new ATOM 0 HG11 VAL A 5 3.608 0.760 -3.281 1.00 0.00 H new ATOM 0 HG12 VAL A 5 3.943 -0.895 -3.844 1.00 0.00 H new ATOM 0 HG13 VAL A 5 5.285 0.242 -3.573 1.00 0.00 H new ATOM 0 HG21 VAL A 5 3.814 2.662 -4.795 1.00 0.00 H new ATOM 0 HG22 VAL A 5 5.506 2.267 -5.178 1.00 0.00 H new ATOM 0 HG23 VAL A 5 4.310 2.420 -6.487 1.00 0.00 H new ATOM 75 N ASP A 6 7.055 0.130 -4.919 1.00 0.00 N ATOM 76 CA ASP A 6 8.206 -0.272 -4.116 1.00 0.00 C ATOM 77 C ASP A 6 8.291 0.564 -2.856 1.00 0.00 C ATOM 78 O ASP A 6 8.544 1.770 -2.900 1.00 0.00 O ATOM 79 CB ASP A 6 9.511 -0.164 -4.896 1.00 0.00 C ATOM 80 CG ASP A 6 9.706 -1.310 -5.868 1.00 0.00 C ATOM 81 OD1 ASP A 6 10.221 -2.375 -5.454 1.00 0.00 O ATOM 82 OD2 ASP A 6 9.338 -1.157 -7.054 1.00 0.00 O ATOM 0 H ASP A 6 6.922 1.139 -4.990 1.00 0.00 H new ATOM 0 HA ASP A 6 8.062 -1.319 -3.848 1.00 0.00 H new ATOM 0 HB2 ASP A 6 9.526 0.778 -5.444 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.347 -0.139 -4.197 1.00 0.00 H new ATOM 87 N CYS A 7 8.039 -0.090 -1.745 1.00 0.00 N ATOM 88 CA CYS A 7 8.045 0.554 -0.443 1.00 0.00 C ATOM 89 C CYS A 7 9.397 0.452 0.241 1.00 0.00 C ATOM 90 O CYS A 7 10.068 -0.580 0.184 1.00 0.00 O ATOM 91 CB CYS A 7 6.991 -0.077 0.463 1.00 0.00 C ATOM 92 SG CYS A 7 7.053 -1.897 0.515 1.00 0.00 S ATOM 0 H CYS A 7 7.823 -1.086 -1.714 1.00 0.00 H new ATOM 0 HA CYS A 7 7.822 1.608 -0.611 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.117 0.310 1.474 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.003 0.233 0.124 1.00 0.00 H new ATOM 97 N LYS A 8 9.787 1.534 0.893 1.00 0.00 N ATOM 98 CA LYS A 8 10.862 1.496 1.861 1.00 0.00 C ATOM 99 C LYS A 8 10.273 1.080 3.206 1.00 0.00 C ATOM 100 O LYS A 8 10.966 0.575 4.089 1.00 0.00 O ATOM 101 CB LYS A 8 11.521 2.873 1.987 1.00 0.00 C ATOM 102 CG LYS A 8 12.721 2.874 2.908 1.00 0.00 C ATOM 103 CD LYS A 8 13.371 4.247 2.986 1.00 0.00 C ATOM 104 CE LYS A 8 14.635 4.220 3.832 1.00 0.00 C ATOM 105 NZ LYS A 8 14.364 3.805 5.233 1.00 0.00 N ATOM 0 H LYS A 8 9.369 2.456 0.766 1.00 0.00 H new ATOM 0 HA LYS A 8 11.623 0.785 1.540 1.00 0.00 H new ATOM 0 HB2 LYS A 8 11.829 3.214 0.998 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.786 3.588 2.356 1.00 0.00 H new ATOM 0 HG2 LYS A 8 12.414 2.560 3.906 1.00 0.00 H new ATOM 0 HG3 LYS A 8 13.451 2.146 2.555 1.00 0.00 H new ATOM 0 HD2 LYS A 8 13.612 4.594 1.981 1.00 0.00 H new ATOM 0 HD3 LYS A 8 12.665 4.961 3.409 1.00 0.00 H new ATOM 0 HE2 LYS A 8 15.355 3.535 3.385 1.00 0.00 H new ATOM 0 HE3 LYS A 8 15.093 5.209 3.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 15.219 3.946 5.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 13.587 4.377 5.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 14.096 2.800 5.252 1.00 0.00 H new ATOM 119 N HIS A 9 8.965 1.292 3.323 1.00 0.00 N ATOM 120 CA HIS A 9 8.218 1.038 4.553 1.00 0.00 C ATOM 121 C HIS A 9 6.721 1.009 4.255 1.00 0.00 C ATOM 122 O HIS A 9 6.287 1.498 3.213 1.00 0.00 O ATOM 123 CB HIS A 9 8.533 2.104 5.617 1.00 0.00 C ATOM 124 CG HIS A 9 8.561 3.508 5.091 1.00 0.00 C ATOM 125 ND1 HIS A 9 9.716 4.115 4.656 1.00 0.00 N ATOM 126 CD2 HIS A 9 7.569 4.409 4.896 1.00 0.00 C ATOM 127 CE1 HIS A 9 9.436 5.322 4.205 1.00 0.00 C ATOM 128 NE2 HIS A 9 8.137 5.531 4.344 1.00 0.00 N ATOM 0 H HIS A 9 8.388 1.648 2.561 1.00 0.00 H new ATOM 0 HA HIS A 9 8.521 0.068 4.948 1.00 0.00 H new ATOM 0 HB2 HIS A 9 7.789 2.040 6.411 1.00 0.00 H new ATOM 0 HB3 HIS A 9 9.499 1.877 6.067 1.00 0.00 H new ATOM 0 HD2 HIS A 9 6.524 4.271 5.131 1.00 0.00 H new ATOM 0 HE1 HIS A 9 10.147 6.022 3.792 1.00 0.00 H new ATOM 0 HE2 HIS A 9 7.640 6.383 4.084 1.00 0.00 H new ATOM 137 N SER A 10 5.941 0.450 5.169 1.00 0.00 N ATOM 138 CA SER A 10 4.506 0.269 4.966 1.00 0.00 C ATOM 139 C SER A 10 3.751 1.600 4.949 1.00 0.00 C ATOM 140 O SER A 10 2.755 1.745 4.241 1.00 0.00 O ATOM 141 CB SER A 10 3.948 -0.636 6.064 1.00 0.00 C ATOM 142 OG SER A 10 4.397 -0.218 7.344 1.00 0.00 O ATOM 0 H SER A 10 6.280 0.110 6.069 1.00 0.00 H new ATOM 0 HA SER A 10 4.363 -0.194 3.990 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.859 -0.621 6.034 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.258 -1.665 5.884 1.00 0.00 H new ATOM 0 HG SER A 10 4.026 -0.811 8.031 1.00 0.00 H new ATOM 148 N GLY A 11 4.241 2.569 5.716 1.00 0.00 N ATOM 149 CA GLY A 11 3.559 3.848 5.841 1.00 0.00 C ATOM 150 C GLY A 11 3.384 4.573 4.518 1.00 0.00 C ATOM 151 O GLY A 11 2.423 5.326 4.340 1.00 0.00 O ATOM 0 H GLY A 11 5.103 2.492 6.256 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.579 3.686 6.290 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.121 4.485 6.524 1.00 0.00 H new ATOM 155 N GLN A 12 4.294 4.340 3.581 1.00 0.00 N ATOM 156 CA GLN A 12 4.239 5.027 2.294 1.00 0.00 C ATOM 157 C GLN A 12 3.312 4.304 1.328 1.00 0.00 C ATOM 158 O GLN A 12 2.969 4.836 0.280 1.00 0.00 O ATOM 159 CB GLN A 12 5.631 5.145 1.676 1.00 0.00 C ATOM 160 CG GLN A 12 6.229 3.812 1.279 1.00 0.00 C ATOM 161 CD GLN A 12 7.595 3.947 0.657 1.00 0.00 C ATOM 162 OE1 GLN A 12 8.605 3.932 1.355 1.00 0.00 O ATOM 163 NE2 GLN A 12 7.637 4.068 -0.656 1.00 0.00 N ATOM 0 H GLN A 12 5.072 3.688 3.684 1.00 0.00 H new ATOM 0 HA GLN A 12 3.848 6.028 2.476 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.576 5.786 0.796 1.00 0.00 H new ATOM 0 HB3 GLN A 12 6.296 5.635 2.387 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.297 3.173 2.159 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.562 3.315 0.575 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.771 4.076 -1.195 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.535 4.154 -1.132 1.00 0.00 H new ATOM 172 N CYS A 13 2.896 3.095 1.687 1.00 0.00 N ATOM 173 CA CYS A 13 2.026 2.310 0.824 1.00 0.00 C ATOM 174 C CYS A 13 0.628 2.897 0.816 1.00 0.00 C ATOM 175 O CYS A 13 -0.120 2.724 -0.139 1.00 0.00 O ATOM 176 CB CYS A 13 1.967 0.857 1.291 1.00 0.00 C ATOM 177 SG CYS A 13 3.533 -0.054 1.127 1.00 0.00 S ATOM 0 H CYS A 13 3.146 2.640 2.565 1.00 0.00 H new ATOM 0 HA CYS A 13 2.436 2.338 -0.186 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.658 0.837 2.336 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.197 0.337 0.721 1.00 0.00 H new ATOM 182 N LEU A 14 0.304 3.620 1.877 1.00 0.00 N ATOM 183 CA LEU A 14 -1.031 4.164 2.079 1.00 0.00 C ATOM 184 C LEU A 14 -1.477 5.040 0.911 1.00 0.00 C ATOM 185 O LEU A 14 -2.598 4.911 0.429 1.00 0.00 O ATOM 186 CB LEU A 14 -1.070 4.971 3.380 1.00 0.00 C ATOM 187 CG LEU A 14 -1.357 4.177 4.657 1.00 0.00 C ATOM 188 CD1 LEU A 14 -0.401 3.008 4.795 1.00 0.00 C ATOM 189 CD2 LEU A 14 -1.252 5.087 5.866 1.00 0.00 C ATOM 0 H LEU A 14 0.960 3.847 2.624 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.723 3.324 2.142 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.112 5.477 3.499 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.830 5.746 3.280 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.370 3.780 4.595 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.626 2.460 5.710 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.512 2.344 3.938 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.623 3.379 4.836 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.458 4.515 6.771 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.247 5.504 5.921 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.976 5.896 5.776 1.00 0.00 H new ATOM 201 N LYS A 15 -0.590 5.910 0.447 1.00 0.00 N ATOM 202 CA LYS A 15 -0.918 6.847 -0.602 1.00 0.00 C ATOM 203 C LYS A 15 -1.222 6.138 -1.937 1.00 0.00 C ATOM 204 O LYS A 15 -2.326 6.281 -2.465 1.00 0.00 O ATOM 205 CB LYS A 15 0.214 7.875 -0.749 1.00 0.00 C ATOM 206 CG LYS A 15 0.107 8.727 -1.994 1.00 0.00 C ATOM 207 CD LYS A 15 -0.715 9.995 -1.777 1.00 0.00 C ATOM 208 CE LYS A 15 -2.198 9.712 -1.576 1.00 0.00 C ATOM 209 NZ LYS A 15 -2.975 10.966 -1.391 1.00 0.00 N ATOM 0 H LYS A 15 0.368 5.981 0.789 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.832 7.371 -0.322 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.217 8.525 0.126 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.169 7.350 -0.760 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.108 9.001 -2.328 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.345 8.139 -2.793 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.330 10.527 -0.907 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.589 10.655 -2.635 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.585 9.167 -2.437 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.332 9.069 -0.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.980 10.735 -1.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.622 11.473 -0.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.867 11.568 -2.232 1.00 0.00 H new ATOM 223 N PRO A 16 -0.277 5.352 -2.506 1.00 0.00 N ATOM 224 CA PRO A 16 -0.516 4.659 -3.774 1.00 0.00 C ATOM 225 C PRO A 16 -1.583 3.575 -3.655 1.00 0.00 C ATOM 226 O PRO A 16 -2.224 3.212 -4.640 1.00 0.00 O ATOM 227 CB PRO A 16 0.841 4.044 -4.126 1.00 0.00 C ATOM 228 CG PRO A 16 1.572 3.950 -2.834 1.00 0.00 C ATOM 229 CD PRO A 16 1.082 5.093 -1.992 1.00 0.00 C ATOM 0 HA PRO A 16 -0.890 5.342 -4.537 1.00 0.00 H new ATOM 0 HB2 PRO A 16 0.722 3.062 -4.584 1.00 0.00 H new ATOM 0 HB3 PRO A 16 1.382 4.665 -4.840 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.378 2.995 -2.345 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.649 4.015 -2.990 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.066 4.832 -0.934 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.722 5.969 -2.095 1.00 0.00 H new ATOM 237 N CYS A 17 -1.770 3.063 -2.446 1.00 0.00 N ATOM 238 CA CYS A 17 -2.806 2.072 -2.187 1.00 0.00 C ATOM 239 C CYS A 17 -4.177 2.737 -2.164 1.00 0.00 C ATOM 240 O CYS A 17 -5.181 2.148 -2.571 1.00 0.00 O ATOM 241 CB CYS A 17 -2.542 1.370 -0.858 1.00 0.00 C ATOM 242 SG CYS A 17 -3.723 0.052 -0.467 1.00 0.00 S ATOM 0 H CYS A 17 -1.217 3.318 -1.628 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.788 1.331 -2.986 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.537 0.948 -0.876 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.563 2.110 -0.058 1.00 0.00 H new ATOM 247 N LYS A 18 -4.207 3.976 -1.698 1.00 0.00 N ATOM 248 CA LYS A 18 -5.429 4.755 -1.664 1.00 0.00 C ATOM 249 C LYS A 18 -5.814 5.152 -3.079 1.00 0.00 C ATOM 250 O LYS A 18 -6.991 5.219 -3.434 1.00 0.00 O ATOM 251 CB LYS A 18 -5.203 5.994 -0.810 1.00 0.00 C ATOM 252 CG LYS A 18 -6.474 6.673 -0.360 1.00 0.00 C ATOM 253 CD LYS A 18 -6.156 7.803 0.597 1.00 0.00 C ATOM 254 CE LYS A 18 -7.411 8.375 1.232 1.00 0.00 C ATOM 255 NZ LYS A 18 -8.140 7.361 2.035 1.00 0.00 N ATOM 0 H LYS A 18 -3.389 4.465 -1.335 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.238 4.165 -1.233 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.622 5.715 0.069 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.603 6.707 -1.375 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -7.013 7.060 -1.225 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.129 5.949 0.126 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.487 7.441 1.377 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.626 8.592 0.064 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.143 9.218 1.869 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.068 8.761 0.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.784 7.840 2.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.689 6.745 1.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.458 6.787 2.571 1.00 0.00 H new ATOM 269 N LYS A 19 -4.792 5.419 -3.874 1.00 0.00 N ATOM 270 CA LYS A 19 -4.959 5.683 -5.294 1.00 0.00 C ATOM 271 C LYS A 19 -5.353 4.396 -6.018 1.00 0.00 C ATOM 272 O LYS A 19 -6.011 4.428 -7.057 1.00 0.00 O ATOM 273 CB LYS A 19 -3.653 6.240 -5.867 1.00 0.00 C ATOM 274 CG LYS A 19 -3.745 6.685 -7.317 1.00 0.00 C ATOM 275 CD LYS A 19 -2.389 7.125 -7.840 1.00 0.00 C ATOM 276 CE LYS A 19 -2.468 7.596 -9.282 1.00 0.00 C ATOM 277 NZ LYS A 19 -1.121 7.881 -9.844 1.00 0.00 N ATOM 0 H LYS A 19 -3.824 5.459 -3.554 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.750 6.419 -5.437 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.335 7.087 -5.259 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.878 5.478 -5.782 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -4.126 5.867 -7.928 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.456 7.506 -7.404 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.002 7.930 -7.215 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.684 6.297 -7.766 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.961 6.835 -9.887 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.083 8.494 -9.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.216 8.200 -10.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.661 8.625 -9.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.542 7.017 -9.814 1.00 0.00 H new ATOM 291 N ALA A 20 -4.947 3.263 -5.451 1.00 0.00 N ATOM 292 CA ALA A 20 -5.276 1.958 -6.007 1.00 0.00 C ATOM 293 C ALA A 20 -6.733 1.606 -5.729 1.00 0.00 C ATOM 294 O ALA A 20 -7.453 1.147 -6.617 1.00 0.00 O ATOM 295 CB ALA A 20 -4.356 0.886 -5.436 1.00 0.00 C ATOM 0 H ALA A 20 -4.385 3.225 -4.600 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.131 2.002 -7.086 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.617 -0.082 -5.863 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.322 1.125 -5.683 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.471 0.848 -4.353 1.00 0.00 H new ATOM 301 N GLY A 21 -7.165 1.825 -4.492 1.00 0.00 N ATOM 302 CA GLY A 21 -8.556 1.606 -4.153 1.00 0.00 C ATOM 303 C GLY A 21 -8.755 0.829 -2.867 1.00 0.00 C ATOM 304 O GLY A 21 -9.869 0.399 -2.566 1.00 0.00 O ATOM 0 H GLY A 21 -6.579 2.149 -3.722 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.056 2.571 -4.065 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -9.040 1.070 -4.970 1.00 0.00 H new ATOM 308 N MET A 22 -7.693 0.642 -2.097 1.00 0.00 N ATOM 309 CA MET A 22 -7.800 -0.092 -0.843 1.00 0.00 C ATOM 310 C MET A 22 -7.656 0.849 0.349 1.00 0.00 C ATOM 311 O MET A 22 -7.647 2.070 0.175 1.00 0.00 O ATOM 312 CB MET A 22 -6.775 -1.228 -0.771 1.00 0.00 C ATOM 313 CG MET A 22 -7.017 -2.339 -1.784 1.00 0.00 C ATOM 314 SD MET A 22 -6.596 -1.858 -3.474 1.00 0.00 S ATOM 315 CE MET A 22 -7.110 -3.306 -4.393 1.00 0.00 C ATOM 0 H MET A 22 -6.757 0.984 -2.314 1.00 0.00 H new ATOM 0 HA MET A 22 -8.792 -0.541 -0.805 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.778 -0.816 -0.929 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.789 -1.654 0.232 1.00 0.00 H new ATOM 0 HG2 MET A 22 -6.429 -3.213 -1.504 1.00 0.00 H new ATOM 0 HG3 MET A 22 -8.065 -2.635 -1.747 1.00 0.00 H new ATOM 0 HE1 MET A 22 -7.266 -3.037 -5.438 1.00 0.00 H new ATOM 0 HE2 MET A 22 -6.337 -4.072 -4.327 1.00 0.00 H new ATOM 0 HE3 MET A 22 -8.040 -3.691 -3.975 1.00 0.00 H new ATOM 325 N ARG A 23 -7.552 0.295 1.553 1.00 0.00 N ATOM 326 CA ARG A 23 -7.540 1.118 2.758 1.00 0.00 C ATOM 327 C ARG A 23 -6.118 1.370 3.250 1.00 0.00 C ATOM 328 O ARG A 23 -5.629 2.504 3.222 1.00 0.00 O ATOM 329 CB ARG A 23 -8.389 0.465 3.861 1.00 0.00 C ATOM 330 CG ARG A 23 -9.866 0.369 3.509 1.00 0.00 C ATOM 331 CD ARG A 23 -10.729 0.081 4.728 1.00 0.00 C ATOM 332 NE ARG A 23 -10.605 -1.301 5.186 1.00 0.00 N ATOM 333 CZ ARG A 23 -11.008 -1.732 6.382 1.00 0.00 C ATOM 334 NH1 ARG A 23 -11.568 -0.889 7.244 1.00 0.00 N ATOM 335 NH2 ARG A 23 -10.851 -3.008 6.708 1.00 0.00 N ATOM 0 H ARG A 23 -7.476 -0.708 1.720 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.976 2.085 2.507 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.005 -0.535 4.061 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -8.279 1.038 4.781 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.190 1.303 3.049 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -10.011 -0.418 2.769 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.447 0.755 5.537 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.772 0.289 4.489 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.184 -1.979 4.551 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.691 0.092 6.992 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.875 -1.223 8.158 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.424 -3.655 6.045 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.158 -3.342 7.622 1.00 0.00 H new ATOM 349 N PHE A 24 -5.455 0.314 3.689 1.00 0.00 N ATOM 350 CA PHE A 24 -4.116 0.426 4.255 1.00 0.00 C ATOM 351 C PHE A 24 -3.137 -0.383 3.428 1.00 0.00 C ATOM 352 O PHE A 24 -3.539 -1.295 2.706 1.00 0.00 O ATOM 353 CB PHE A 24 -4.087 -0.082 5.702 1.00 0.00 C ATOM 354 CG PHE A 24 -5.437 -0.438 6.247 1.00 0.00 C ATOM 355 CD1 PHE A 24 -6.058 -1.592 5.825 1.00 0.00 C ATOM 356 CD2 PHE A 24 -6.080 0.370 7.167 1.00 0.00 C ATOM 357 CE1 PHE A 24 -7.296 -1.947 6.305 1.00 0.00 C ATOM 358 CE2 PHE A 24 -7.325 0.022 7.657 1.00 0.00 C ATOM 359 CZ PHE A 24 -7.933 -1.138 7.224 1.00 0.00 C ATOM 0 H PHE A 24 -5.822 -0.637 3.665 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.833 1.478 4.244 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -3.441 -0.958 5.756 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -3.640 0.683 6.337 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -5.565 -2.228 5.105 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -5.606 1.280 7.505 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -7.769 -2.856 5.964 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -7.820 0.657 8.377 1.00 0.00 H new ATOM 0 HZ PHE A 24 -8.906 -1.413 7.604 1.00 0.00 H new ATOM 369 N GLY A 25 -1.858 -0.069 3.561 1.00 0.00 N ATOM 370 CA GLY A 25 -0.846 -0.749 2.782 1.00 0.00 C ATOM 371 C GLY A 25 0.283 -1.278 3.641 1.00 0.00 C ATOM 372 O GLY A 25 0.702 -0.624 4.597 1.00 0.00 O ATOM 0 H GLY A 25 -1.502 0.646 4.196 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.304 -1.576 2.239 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.442 -0.063 2.038 1.00 0.00 H new ATOM 376 N LYS A 26 0.765 -2.459 3.299 1.00 0.00 N ATOM 377 CA LYS A 26 1.859 -3.097 4.011 1.00 0.00 C ATOM 378 C LYS A 26 3.041 -3.259 3.065 1.00 0.00 C ATOM 379 O LYS A 26 2.862 -3.296 1.848 1.00 0.00 O ATOM 380 CB LYS A 26 1.409 -4.462 4.529 1.00 0.00 C ATOM 381 CG LYS A 26 2.377 -5.114 5.499 1.00 0.00 C ATOM 382 CD LYS A 26 1.890 -6.493 5.904 1.00 0.00 C ATOM 383 CE LYS A 26 2.761 -7.099 6.989 1.00 0.00 C ATOM 384 NZ LYS A 26 2.275 -8.444 7.395 1.00 0.00 N ATOM 0 H LYS A 26 0.407 -3.006 2.516 1.00 0.00 H new ATOM 0 HA LYS A 26 2.157 -2.481 4.859 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.442 -4.350 5.019 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.260 -5.129 3.680 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.362 -5.192 5.039 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.488 -4.488 6.385 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.861 -6.426 6.258 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.885 -7.148 5.033 1.00 0.00 H new ATOM 0 HE2 LYS A 26 3.788 -7.175 6.631 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.774 -6.439 7.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.894 -8.827 8.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.304 -8.367 7.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.286 -9.080 6.572 1.00 0.00 H new ATOM 398 N CYS A 27 4.237 -3.365 3.613 1.00 0.00 N ATOM 399 CA CYS A 27 5.431 -3.430 2.789 1.00 0.00 C ATOM 400 C CYS A 27 5.870 -4.876 2.589 1.00 0.00 C ATOM 401 O CYS A 27 6.221 -5.572 3.544 1.00 0.00 O ATOM 402 CB CYS A 27 6.561 -2.618 3.418 1.00 0.00 C ATOM 403 SG CYS A 27 7.954 -2.299 2.291 1.00 0.00 S ATOM 0 H CYS A 27 4.408 -3.408 4.618 1.00 0.00 H new ATOM 0 HA CYS A 27 5.195 -3.002 1.815 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.161 -1.665 3.765 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.931 -3.147 4.296 1.00 0.00 H new ATOM 408 N ILE A 28 5.824 -5.324 1.345 1.00 0.00 N ATOM 409 CA ILE A 28 6.254 -6.647 0.975 1.00 0.00 C ATOM 410 C ILE A 28 7.472 -6.512 0.060 1.00 0.00 C ATOM 411 O ILE A 28 7.723 -5.420 -0.449 1.00 0.00 O ATOM 412 CB ILE A 28 5.069 -7.402 0.308 1.00 0.00 C ATOM 413 CG1 ILE A 28 4.059 -7.799 1.376 1.00 0.00 C ATOM 414 CG2 ILE A 28 5.512 -8.610 -0.493 1.00 0.00 C ATOM 415 CD1 ILE A 28 3.082 -8.869 0.936 1.00 0.00 C ATOM 0 H ILE A 28 5.482 -4.768 0.561 1.00 0.00 H new ATOM 0 HA ILE A 28 6.552 -7.235 1.843 1.00 0.00 H new ATOM 0 HB ILE A 28 4.605 -6.722 -0.407 1.00 0.00 H new ATOM 0 HG12 ILE A 28 4.597 -8.153 2.256 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.500 -6.914 1.679 1.00 0.00 H new ATOM 0 HG21 ILE A 28 4.640 -9.094 -0.933 1.00 0.00 H new ATOM 0 HG22 ILE A 28 6.190 -8.293 -1.285 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.025 -9.313 0.163 1.00 0.00 H new ATOM 0 HD11 ILE A 28 2.397 -9.095 1.753 1.00 0.00 H new ATOM 0 HD12 ILE A 28 2.515 -8.513 0.076 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.629 -9.771 0.662 1.00 0.00 H new ATOM 427 N ASN A 29 8.226 -7.603 -0.126 1.00 0.00 N ATOM 428 CA ASN A 29 9.510 -7.585 -0.850 1.00 0.00 C ATOM 429 C ASN A 29 9.486 -6.678 -2.082 1.00 0.00 C ATOM 430 O ASN A 29 10.435 -5.932 -2.330 1.00 0.00 O ATOM 431 CB ASN A 29 9.920 -9.010 -1.251 1.00 0.00 C ATOM 432 CG ASN A 29 8.868 -9.728 -2.081 1.00 0.00 C ATOM 433 OD1 ASN A 29 7.973 -10.374 -1.541 1.00 0.00 O ATOM 434 ND2 ASN A 29 8.971 -9.629 -3.397 1.00 0.00 N ATOM 0 H ASN A 29 7.965 -8.526 0.221 1.00 0.00 H new ATOM 0 HA ASN A 29 10.249 -7.171 -0.164 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.851 -8.967 -1.816 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.120 -9.590 -0.350 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.294 -10.098 -3.998 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.728 -9.084 -3.810 1.00 0.00 H new ATOM 441 N GLY A 30 8.405 -6.728 -2.842 1.00 0.00 N ATOM 442 CA GLY A 30 8.266 -5.841 -3.974 1.00 0.00 C ATOM 443 C GLY A 30 6.850 -5.344 -4.133 1.00 0.00 C ATOM 444 O GLY A 30 6.495 -4.786 -5.170 1.00 0.00 O ATOM 0 H GLY A 30 7.623 -7.366 -2.695 1.00 0.00 H new ATOM 0 HA2 GLY A 30 8.937 -4.991 -3.853 1.00 0.00 H new ATOM 0 HA3 GLY A 30 8.572 -6.361 -4.882 1.00 0.00 H new ATOM 448 N LYS A 31 6.026 -5.567 -3.115 1.00 0.00 N ATOM 449 CA LYS A 31 4.625 -5.224 -3.195 1.00 0.00 C ATOM 450 C LYS A 31 4.226 -4.316 -2.049 1.00 0.00 C ATOM 451 O LYS A 31 4.674 -4.506 -0.926 1.00 0.00 O ATOM 452 CB LYS A 31 3.781 -6.493 -3.139 1.00 0.00 C ATOM 453 CG LYS A 31 4.017 -7.448 -4.292 1.00 0.00 C ATOM 454 CD LYS A 31 3.652 -8.864 -3.893 1.00 0.00 C ATOM 455 CE LYS A 31 3.230 -9.700 -5.089 1.00 0.00 C ATOM 456 NZ LYS A 31 2.006 -9.160 -5.738 1.00 0.00 N ATOM 0 H LYS A 31 6.311 -5.984 -2.229 1.00 0.00 H new ATOM 0 HA LYS A 31 4.455 -4.702 -4.137 1.00 0.00 H new ATOM 0 HB2 LYS A 31 3.988 -7.013 -2.203 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.727 -6.215 -3.122 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.422 -7.142 -5.153 1.00 0.00 H new ATOM 0 HG3 LYS A 31 5.063 -7.408 -4.597 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.505 -9.335 -3.404 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.842 -8.838 -3.164 1.00 0.00 H new ATOM 0 HE2 LYS A 31 4.042 -9.731 -5.815 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.049 -10.726 -4.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 1.513 -9.926 -6.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.377 -8.760 -5.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 2.271 -8.416 -6.415 1.00 0.00 H new ATOM 470 N CYS A 32 3.392 -3.339 -2.325 1.00 0.00 N ATOM 471 CA CYS A 32 2.642 -2.705 -1.261 1.00 0.00 C ATOM 472 C CYS A 32 1.317 -3.433 -1.140 1.00 0.00 C ATOM 473 O CYS A 32 0.308 -3.024 -1.720 1.00 0.00 O ATOM 474 CB CYS A 32 2.444 -1.201 -1.501 1.00 0.00 C ATOM 475 SG CYS A 32 3.820 -0.167 -0.879 1.00 0.00 S ATOM 0 H CYS A 32 3.216 -2.970 -3.260 1.00 0.00 H new ATOM 0 HA CYS A 32 3.200 -2.776 -0.327 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.325 -1.026 -2.570 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.518 -0.885 -1.021 1.00 0.00 H new ATOM 480 N ASP A 33 1.343 -4.555 -0.427 1.00 0.00 N ATOM 481 CA ASP A 33 0.162 -5.390 -0.284 1.00 0.00 C ATOM 482 C ASP A 33 -0.791 -4.768 0.715 1.00 0.00 C ATOM 483 O ASP A 33 -0.407 -4.412 1.827 1.00 0.00 O ATOM 484 CB ASP A 33 0.545 -6.801 0.150 1.00 0.00 C ATOM 485 CG ASP A 33 -0.653 -7.728 0.234 1.00 0.00 C ATOM 486 OD1 ASP A 33 -1.102 -8.216 -0.829 1.00 0.00 O ATOM 487 OD2 ASP A 33 -1.149 -7.974 1.355 1.00 0.00 O ATOM 0 H ASP A 33 2.169 -4.904 0.059 1.00 0.00 H new ATOM 0 HA ASP A 33 -0.335 -5.459 -1.252 1.00 0.00 H new ATOM 0 HB2 ASP A 33 1.269 -7.211 -0.555 1.00 0.00 H new ATOM 0 HB3 ASP A 33 1.036 -6.758 1.122 1.00 0.00 H new ATOM 492 N CYS A 34 -2.033 -4.633 0.308 1.00 0.00 N ATOM 493 CA CYS A 34 -2.998 -3.855 1.055 1.00 0.00 C ATOM 494 C CYS A 34 -4.045 -4.728 1.717 1.00 0.00 C ATOM 495 O CYS A 34 -4.117 -5.929 1.481 1.00 0.00 O ATOM 496 CB CYS A 34 -3.704 -2.888 0.113 1.00 0.00 C ATOM 497 SG CYS A 34 -2.623 -1.639 -0.640 1.00 0.00 S ATOM 0 H CYS A 34 -2.402 -5.056 -0.544 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.454 -3.320 1.834 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.184 -3.460 -0.681 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.496 -2.380 0.663 1.00 0.00 H new ATOM 502 N THR A 35 -4.857 -4.102 2.547 1.00 0.00 N ATOM 503 CA THR A 35 -6.061 -4.716 3.037 1.00 0.00 C ATOM 504 C THR A 35 -7.228 -3.843 2.615 1.00 0.00 C ATOM 505 O THR A 35 -7.238 -2.633 2.875 1.00 0.00 O ATOM 506 CB THR A 35 -6.048 -4.884 4.565 1.00 0.00 C ATOM 507 OG1 THR A 35 -4.922 -5.683 4.952 1.00 0.00 O ATOM 508 CG2 THR A 35 -7.337 -5.540 5.042 1.00 0.00 C ATOM 0 H THR A 35 -4.695 -3.157 2.895 1.00 0.00 H new ATOM 0 HA THR A 35 -6.147 -5.718 2.616 1.00 0.00 H new ATOM 0 HB THR A 35 -5.970 -3.899 5.026 1.00 0.00 H new ATOM 0 HG1 THR A 35 -4.914 -5.788 5.926 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.309 -5.651 6.126 1.00 0.00 H new ATOM 0 HG22 THR A 35 -8.187 -4.918 4.762 1.00 0.00 H new ATOM 0 HG23 THR A 35 -7.438 -6.522 4.580 1.00 0.00 H new ATOM 516 N PRO A 36 -8.198 -4.427 1.915 1.00 0.00 N ATOM 517 CA PRO A 36 -9.320 -3.685 1.370 1.00 0.00 C ATOM 518 C PRO A 36 -10.395 -3.436 2.418 1.00 0.00 C ATOM 519 O PRO A 36 -10.135 -3.513 3.619 1.00 0.00 O ATOM 520 CB PRO A 36 -9.818 -4.610 0.264 1.00 0.00 C ATOM 521 CG PRO A 36 -9.535 -5.981 0.773 1.00 0.00 C ATOM 522 CD PRO A 36 -8.291 -5.870 1.614 1.00 0.00 C ATOM 0 HA PRO A 36 -9.049 -2.690 1.016 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -10.882 -4.468 0.076 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -9.300 -4.420 -0.676 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -10.371 -6.357 1.363 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -9.387 -6.679 -0.051 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -8.369 -6.464 2.524 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -7.411 -6.224 1.076 1.00 0.00 H new ATOM 530 N LYS A 37 -11.591 -3.128 1.961 1.00 0.00 N ATOM 531 CA LYS A 37 -12.693 -2.821 2.861 1.00 0.00 C ATOM 532 C LYS A 37 -13.261 -4.096 3.477 1.00 0.00 C ATOM 533 O LYS A 37 -13.681 -4.998 2.723 1.00 0.00 O ATOM 534 CB LYS A 37 -13.792 -2.003 2.155 1.00 0.00 C ATOM 535 CG LYS A 37 -14.580 -2.730 1.067 1.00 0.00 C ATOM 536 CD LYS A 37 -13.753 -2.977 -0.183 1.00 0.00 C ATOM 537 CE LYS A 37 -14.628 -3.365 -1.363 1.00 0.00 C ATOM 538 NZ LYS A 37 -15.457 -2.223 -1.838 1.00 0.00 N ATOM 539 OXT LYS A 37 -13.285 -4.192 4.721 1.00 0.00 O ATOM 0 H LYS A 37 -11.829 -3.082 0.970 1.00 0.00 H new ATOM 0 HA LYS A 37 -12.299 -2.202 3.668 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -14.495 -1.651 2.910 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -13.331 -1.120 1.712 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -14.937 -3.683 1.457 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -15.460 -2.142 0.806 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -13.186 -2.079 -0.429 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -13.028 -3.768 0.010 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -14.000 -3.722 -2.179 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -15.278 -4.191 -1.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -15.799 -2.419 -2.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -16.269 -2.095 -1.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -14.882 -1.356 -1.845 1.00 0.00 H new TER 553 LYS A 37