USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 257 hydrogens (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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -0.0467 K(o=-0.047,f=-0.95) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0.0102 K(o=0.01,f=-1.4) USER MOD Single : A 14 THR OG1 : rot -22:sc= 0.111 USER MOD Single : A 15 GLN : amide:sc= -0.0232 X(o=-0.023,f=-0.023) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -2.14 X(o=-2.1,f=-2.6) USER MOD Single : A 28 ASN : amide:sc= 0.842 K(o=0.84,f=-14!) USER MOD Single : A 30 ASN : amide:sc= 0.0143 K(o=0.014,f=-2.7!) USER MOD Single : A 32 HIS : no HD1:sc= -0.0101 X(o=-0.01,f=-0.00094) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.492 -15.142 2.558 1.00 0.00 N ATOM 2 CA GLY A 1 -0.625 -15.088 4.040 1.00 0.00 C ATOM 3 C GLY A 1 -1.194 -13.767 4.523 1.00 0.00 C ATOM 4 O GLY A 1 -2.217 -13.738 5.207 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.099 -16.063 2.278 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.427 -15.017 2.121 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.144 -14.383 2.239 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.269 -15.901 4.374 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.352 -15.248 4.496 1.00 0.00 H new ATOM 10 N SER A 2 -0.529 -12.672 4.168 1.00 0.00 N ATOM 11 CA SER A 2 -0.974 -11.343 4.570 1.00 0.00 C ATOM 12 C SER A 2 -0.714 -10.324 3.466 1.00 0.00 C ATOM 13 O SER A 2 0.263 -10.432 2.726 1.00 0.00 O ATOM 14 CB SER A 2 -0.263 -10.911 5.855 1.00 0.00 C ATOM 15 OG SER A 2 1.144 -10.949 5.696 1.00 0.00 O ATOM 0 H SER A 2 0.320 -12.679 3.603 1.00 0.00 H new ATOM 0 HA SER A 2 -2.048 -11.388 4.753 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.575 -9.902 6.125 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.557 -11.566 6.675 1.00 0.00 H new ATOM 0 HG SER A 2 1.575 -10.667 6.530 1.00 0.00 H new ATOM 21 N CYS A 3 -1.595 -9.335 3.361 1.00 0.00 N ATOM 22 CA CYS A 3 -1.461 -8.297 2.350 1.00 0.00 C ATOM 23 C CYS A 3 -2.110 -6.999 2.817 1.00 0.00 C ATOM 24 O CYS A 3 -2.839 -6.977 3.809 1.00 0.00 O ATOM 25 CB CYS A 3 -2.090 -8.751 1.029 1.00 0.00 C ATOM 26 SG CYS A 3 -3.862 -9.166 1.145 1.00 0.00 S ATOM 0 H CYS A 3 -2.410 -9.232 3.965 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.398 -8.116 2.191 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.961 -7.961 0.289 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.548 -9.623 0.663 1.00 0.00 H new ATOM 31 N VAL A 4 -1.844 -5.921 2.091 1.00 0.00 N ATOM 32 CA VAL A 4 -2.396 -4.619 2.417 1.00 0.00 C ATOM 33 C VAL A 4 -3.738 -4.410 1.708 1.00 0.00 C ATOM 34 O VAL A 4 -3.841 -4.640 0.509 1.00 0.00 O ATOM 35 CB VAL A 4 -1.417 -3.505 2.005 1.00 0.00 C ATOM 36 CG1 VAL A 4 -1.997 -2.127 2.288 1.00 0.00 C ATOM 37 CG2 VAL A 4 -0.088 -3.691 2.715 1.00 0.00 C ATOM 0 H VAL A 4 -1.244 -5.927 1.266 1.00 0.00 H new ATOM 0 HA VAL A 4 -2.554 -4.577 3.495 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.251 -3.574 0.930 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.282 -1.362 1.986 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.923 -2.000 1.727 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.203 -2.031 3.354 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.598 -2.898 2.417 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.243 -3.651 3.793 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.336 -4.658 2.445 1.00 0.00 H new ATOM 47 N PRO A 5 -4.787 -3.959 2.422 1.00 0.00 N ATOM 48 CA PRO A 5 -6.093 -3.729 1.804 1.00 0.00 C ATOM 49 C PRO A 5 -6.051 -2.585 0.797 1.00 0.00 C ATOM 50 O PRO A 5 -5.459 -1.530 1.053 1.00 0.00 O ATOM 51 CB PRO A 5 -7.011 -3.374 2.985 1.00 0.00 C ATOM 52 CG PRO A 5 -6.246 -3.736 4.215 1.00 0.00 C ATOM 53 CD PRO A 5 -4.793 -3.625 3.854 1.00 0.00 C ATOM 0 HA PRO A 5 -6.434 -4.600 1.244 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.264 -2.314 2.979 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.949 -3.926 2.931 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.494 -3.067 5.039 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -6.490 -4.747 4.541 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.406 -2.623 4.037 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -4.179 -4.315 4.433 1.00 0.00 H new ATOM 61 N VAL A 6 -6.692 -2.786 -0.350 1.00 0.00 N ATOM 62 CA VAL A 6 -6.730 -1.768 -1.382 1.00 0.00 C ATOM 63 C VAL A 6 -7.341 -0.492 -0.833 1.00 0.00 C ATOM 64 O VAL A 6 -8.160 -0.530 0.084 1.00 0.00 O ATOM 65 CB VAL A 6 -7.512 -2.253 -2.617 1.00 0.00 C ATOM 66 CG1 VAL A 6 -7.589 -1.171 -3.682 1.00 0.00 C ATOM 67 CG2 VAL A 6 -6.860 -3.505 -3.176 1.00 0.00 C ATOM 0 H VAL A 6 -7.190 -3.645 -0.584 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.706 -1.564 -1.696 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.532 -2.485 -2.310 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.147 -1.545 -4.541 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -8.093 -0.295 -3.275 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.582 -0.897 -3.996 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.416 -3.846 -4.050 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.832 -3.283 -3.464 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.863 -4.287 -2.417 1.00 0.00 H new ATOM 77 N ASP A 7 -6.902 0.635 -1.374 1.00 0.00 N ATOM 78 CA ASP A 7 -7.356 1.938 -0.930 1.00 0.00 C ATOM 79 C ASP A 7 -6.752 2.288 0.433 1.00 0.00 C ATOM 80 O ASP A 7 -7.097 3.313 1.018 1.00 0.00 O ATOM 81 CB ASP A 7 -8.883 1.997 -0.869 1.00 0.00 C ATOM 82 CG ASP A 7 -9.531 1.509 -2.150 1.00 0.00 C ATOM 83 OD1 ASP A 7 -9.389 2.192 -3.186 1.00 0.00 O ATOM 84 OD2 ASP A 7 -10.181 0.442 -2.117 1.00 0.00 O ATOM 0 H ASP A 7 -6.221 0.668 -2.133 1.00 0.00 H new ATOM 0 HA ASP A 7 -7.017 2.675 -1.658 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -9.234 1.391 -0.034 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -9.197 3.022 -0.674 1.00 0.00 H new ATOM 89 N GLN A 8 -5.833 1.445 0.937 1.00 0.00 N ATOM 90 CA GLN A 8 -5.196 1.708 2.216 1.00 0.00 C ATOM 91 C GLN A 8 -3.700 1.949 2.024 1.00 0.00 C ATOM 92 O GLN A 8 -3.117 1.494 1.040 1.00 0.00 O ATOM 93 CB GLN A 8 -5.424 0.550 3.186 1.00 0.00 C ATOM 94 CG GLN A 8 -6.878 0.125 3.294 1.00 0.00 C ATOM 95 CD GLN A 8 -7.793 1.271 3.680 1.00 0.00 C ATOM 96 OE1 GLN A 8 -8.560 1.773 2.859 1.00 0.00 O ATOM 97 NE2 GLN A 8 -7.714 1.693 4.937 1.00 0.00 N ATOM 0 H GLN A 8 -5.525 0.589 0.476 1.00 0.00 H new ATOM 0 HA GLN A 8 -5.646 2.605 2.642 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -4.827 -0.304 2.866 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.064 0.838 4.174 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -7.203 -0.289 2.340 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -6.966 -0.671 4.034 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -7.064 1.248 5.585 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -8.304 2.462 5.255 1.00 0.00 H new ATOM 106 N PRO A 9 -3.055 2.682 2.950 1.00 0.00 N ATOM 107 CA PRO A 9 -1.627 2.983 2.847 1.00 0.00 C ATOM 108 C PRO A 9 -0.741 1.751 2.963 1.00 0.00 C ATOM 109 O PRO A 9 -1.001 0.849 3.759 1.00 0.00 O ATOM 110 CB PRO A 9 -1.361 3.936 4.012 1.00 0.00 C ATOM 111 CG PRO A 9 -2.480 3.708 4.971 1.00 0.00 C ATOM 112 CD PRO A 9 -3.664 3.286 4.151 1.00 0.00 C ATOM 0 HA PRO A 9 -1.391 3.404 1.870 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.397 3.730 4.477 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.337 4.972 3.675 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.218 2.939 5.698 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.701 4.616 5.533 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.289 2.571 4.687 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.298 4.135 3.896 1.00 0.00 H new ATOM 120 N CYS A 10 0.316 1.741 2.164 1.00 0.00 N ATOM 121 CA CYS A 10 1.275 0.645 2.160 1.00 0.00 C ATOM 122 C CYS A 10 2.697 1.183 2.251 1.00 0.00 C ATOM 123 O CYS A 10 2.911 2.391 2.354 1.00 0.00 O ATOM 124 CB CYS A 10 1.120 -0.201 0.895 1.00 0.00 C ATOM 125 SG CYS A 10 1.012 0.771 -0.643 1.00 0.00 S ATOM 0 H CYS A 10 0.533 2.488 1.504 1.00 0.00 H new ATOM 0 HA CYS A 10 1.078 0.017 3.029 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.966 -0.884 0.822 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.223 -0.814 0.988 1.00 0.00 H new ATOM 130 N SER A 11 3.665 0.279 2.208 1.00 0.00 N ATOM 131 CA SER A 11 5.070 0.659 2.282 1.00 0.00 C ATOM 132 C SER A 11 5.908 -0.179 1.321 1.00 0.00 C ATOM 133 O SER A 11 5.579 -1.330 1.033 1.00 0.00 O ATOM 134 CB SER A 11 5.592 0.502 3.711 1.00 0.00 C ATOM 135 OG SER A 11 5.572 1.740 4.400 1.00 0.00 O ATOM 0 H SER A 11 3.504 -0.725 2.122 1.00 0.00 H new ATOM 0 HA SER A 11 5.154 1.706 1.991 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.982 -0.226 4.246 1.00 0.00 H new ATOM 0 HB3 SER A 11 6.609 0.111 3.689 1.00 0.00 H new ATOM 0 HG SER A 11 5.909 1.613 5.311 1.00 0.00 H new ATOM 141 N LEU A 12 6.988 0.410 0.828 1.00 0.00 N ATOM 142 CA LEU A 12 7.877 -0.274 -0.107 1.00 0.00 C ATOM 143 C LEU A 12 8.620 -1.433 0.560 1.00 0.00 C ATOM 144 O LEU A 12 9.121 -2.327 -0.122 1.00 0.00 O ATOM 145 CB LEU A 12 8.883 0.712 -0.719 1.00 0.00 C ATOM 146 CG LEU A 12 9.677 1.563 0.279 1.00 0.00 C ATOM 147 CD1 LEU A 12 10.637 0.700 1.082 1.00 0.00 C ATOM 148 CD2 LEU A 12 10.435 2.662 -0.452 1.00 0.00 C ATOM 0 H LEU A 12 7.272 1.362 1.059 1.00 0.00 H new ATOM 0 HA LEU A 12 7.254 -0.687 -0.901 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.589 0.149 -1.329 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.344 1.381 -1.390 1.00 0.00 H new ATOM 0 HG LEU A 12 8.974 2.024 0.973 1.00 0.00 H new ATOM 0 HD11 LEU A 12 11.189 1.326 1.783 1.00 0.00 H new ATOM 0 HD12 LEU A 12 10.075 -0.054 1.633 1.00 0.00 H new ATOM 0 HD13 LEU A 12 11.337 0.208 0.406 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.995 3.259 0.268 1.00 0.00 H new ATOM 0 HD22 LEU A 12 11.126 2.214 -1.167 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.728 3.301 -0.982 1.00 0.00 H new ATOM 160 N ASN A 13 8.698 -1.415 1.891 1.00 0.00 N ATOM 161 CA ASN A 13 9.387 -2.468 2.626 1.00 0.00 C ATOM 162 C ASN A 13 8.409 -3.387 3.361 1.00 0.00 C ATOM 163 O ASN A 13 8.824 -4.207 4.180 1.00 0.00 O ATOM 164 CB ASN A 13 10.368 -1.853 3.627 1.00 0.00 C ATOM 165 CG ASN A 13 9.684 -0.926 4.612 1.00 0.00 C ATOM 166 OD1 ASN A 13 9.352 0.213 4.282 1.00 0.00 O ATOM 167 ND2 ASN A 13 9.470 -1.410 5.830 1.00 0.00 N ATOM 0 H ASN A 13 8.293 -0.685 2.477 1.00 0.00 H new ATOM 0 HA ASN A 13 9.930 -3.072 1.899 1.00 0.00 H new ATOM 0 HB2 ASN A 13 10.873 -2.650 4.173 1.00 0.00 H new ATOM 0 HB3 ASN A 13 11.136 -1.301 3.086 1.00 0.00 H new ATOM 0 HD21 ASN A 13 9.014 -0.832 6.536 1.00 0.00 H new ATOM 0 HD22 ASN A 13 9.762 -2.360 6.060 1.00 0.00 H new ATOM 174 N THR A 14 7.113 -3.256 3.072 1.00 0.00 N ATOM 175 CA THR A 14 6.105 -4.084 3.720 1.00 0.00 C ATOM 176 C THR A 14 5.504 -5.082 2.736 1.00 0.00 C ATOM 177 O THR A 14 5.911 -5.152 1.576 1.00 0.00 O ATOM 178 CB THR A 14 5.005 -3.206 4.316 1.00 0.00 C ATOM 179 OG1 THR A 14 4.435 -2.372 3.324 1.00 0.00 O ATOM 180 CG2 THR A 14 5.496 -2.318 5.437 1.00 0.00 C ATOM 0 H THR A 14 6.742 -2.587 2.397 1.00 0.00 H new ATOM 0 HA THR A 14 6.588 -4.643 4.522 1.00 0.00 H new ATOM 0 HB THR A 14 4.266 -3.899 4.718 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.067 -2.266 2.583 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.668 -1.720 5.817 1.00 0.00 H new ATOM 0 HG22 THR A 14 5.897 -2.935 6.241 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.278 -1.658 5.062 1.00 0.00 H new ATOM 188 N GLN A 15 4.533 -5.854 3.211 1.00 0.00 N ATOM 189 CA GLN A 15 3.869 -6.853 2.385 1.00 0.00 C ATOM 190 C GLN A 15 3.108 -6.196 1.232 1.00 0.00 C ATOM 191 O GLN A 15 2.724 -5.031 1.322 1.00 0.00 O ATOM 192 CB GLN A 15 2.908 -7.679 3.241 1.00 0.00 C ATOM 193 CG GLN A 15 3.537 -8.221 4.514 1.00 0.00 C ATOM 194 CD GLN A 15 4.807 -9.005 4.249 1.00 0.00 C ATOM 195 OE1 GLN A 15 4.787 -10.032 3.571 1.00 0.00 O ATOM 196 NE2 GLN A 15 5.923 -8.524 4.785 1.00 0.00 N ATOM 0 H GLN A 15 4.187 -5.806 4.169 1.00 0.00 H new ATOM 0 HA GLN A 15 4.631 -7.507 1.961 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.049 -7.063 3.505 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.532 -8.513 2.648 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.760 -7.392 5.186 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.819 -8.862 5.025 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.895 -7.669 5.341 1.00 0.00 H new ATOM 0 HE22 GLN A 15 6.808 -9.010 4.641 1.00 0.00 H new ATOM 205 N PRO A 16 2.873 -6.936 0.126 1.00 0.00 N ATOM 206 CA PRO A 16 2.150 -6.402 -1.035 1.00 0.00 C ATOM 207 C PRO A 16 0.705 -6.054 -0.699 1.00 0.00 C ATOM 208 O PRO A 16 0.285 -6.153 0.454 1.00 0.00 O ATOM 209 CB PRO A 16 2.202 -7.545 -2.056 1.00 0.00 C ATOM 210 CG PRO A 16 2.446 -8.773 -1.250 1.00 0.00 C ATOM 211 CD PRO A 16 3.285 -8.339 -0.082 1.00 0.00 C ATOM 0 HA PRO A 16 2.594 -5.475 -1.398 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.268 -7.618 -2.614 1.00 0.00 H new ATOM 0 HB3 PRO A 16 2.997 -7.387 -2.785 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.507 -9.213 -0.914 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.960 -9.532 -1.840 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.094 -8.950 0.800 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.350 -8.418 -0.300 1.00 0.00 H new ATOM 219 N CYS A 17 -0.051 -5.643 -1.711 1.00 0.00 N ATOM 220 CA CYS A 17 -1.449 -5.276 -1.518 1.00 0.00 C ATOM 221 C CYS A 17 -2.369 -6.475 -1.730 1.00 0.00 C ATOM 222 O CYS A 17 -1.922 -7.568 -2.077 1.00 0.00 O ATOM 223 CB CYS A 17 -1.841 -4.142 -2.467 1.00 0.00 C ATOM 224 SG CYS A 17 -0.773 -2.670 -2.354 1.00 0.00 S ATOM 0 H CYS A 17 0.280 -5.556 -2.672 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.564 -4.934 -0.489 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.818 -4.516 -3.491 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.869 -3.848 -2.258 1.00 0.00 H new ATOM 229 N CYS A 18 -3.657 -6.252 -1.508 1.00 0.00 N ATOM 230 CA CYS A 18 -4.665 -7.293 -1.657 1.00 0.00 C ATOM 231 C CYS A 18 -5.454 -7.103 -2.947 1.00 0.00 C ATOM 232 O CYS A 18 -5.368 -6.059 -3.592 1.00 0.00 O ATOM 233 CB CYS A 18 -5.619 -7.272 -0.460 1.00 0.00 C ATOM 234 SG CYS A 18 -4.788 -7.359 1.160 1.00 0.00 S ATOM 0 H CYS A 18 -4.032 -5.348 -1.221 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.158 -8.257 -1.700 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.216 -6.361 -0.501 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.311 -8.110 -0.546 1.00 0.00 H new ATOM 239 N ASP A 19 -6.225 -8.119 -3.320 1.00 0.00 N ATOM 240 CA ASP A 19 -7.034 -8.065 -4.537 1.00 0.00 C ATOM 241 C ASP A 19 -6.176 -7.731 -5.755 1.00 0.00 C ATOM 242 O ASP A 19 -6.644 -7.102 -6.704 1.00 0.00 O ATOM 243 CB ASP A 19 -8.148 -7.027 -4.385 1.00 0.00 C ATOM 244 CG ASP A 19 -9.247 -7.491 -3.450 1.00 0.00 C ATOM 245 OD1 ASP A 19 -9.016 -7.507 -2.223 1.00 0.00 O ATOM 246 OD2 ASP A 19 -10.340 -7.840 -3.945 1.00 0.00 O ATOM 0 H ASP A 19 -6.308 -8.991 -2.798 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.477 -9.049 -4.690 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -7.724 -6.096 -4.009 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -8.575 -6.811 -5.364 1.00 0.00 H new ATOM 251 N ASP A 20 -4.915 -8.153 -5.716 1.00 0.00 N ATOM 252 CA ASP A 20 -3.983 -7.899 -6.809 1.00 0.00 C ATOM 253 C ASP A 20 -3.721 -6.405 -6.965 1.00 0.00 C ATOM 254 O ASP A 20 -3.573 -5.904 -8.080 1.00 0.00 O ATOM 255 CB ASP A 20 -4.520 -8.478 -8.121 1.00 0.00 C ATOM 256 CG ASP A 20 -3.412 -8.952 -9.041 1.00 0.00 C ATOM 257 OD1 ASP A 20 -2.363 -9.398 -8.527 1.00 0.00 O ATOM 258 OD2 ASP A 20 -3.591 -8.878 -10.275 1.00 0.00 O ATOM 0 H ASP A 20 -4.515 -8.674 -4.936 1.00 0.00 H new ATOM 0 HA ASP A 20 -3.041 -8.391 -6.567 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.187 -9.312 -7.901 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.114 -7.721 -8.633 1.00 0.00 H new ATOM 263 N ALA A 21 -3.660 -5.700 -5.840 1.00 0.00 N ATOM 264 CA ALA A 21 -3.410 -4.263 -5.853 1.00 0.00 C ATOM 265 C ALA A 21 -1.923 -3.971 -5.998 1.00 0.00 C ATOM 266 O ALA A 21 -1.101 -4.885 -6.057 1.00 0.00 O ATOM 267 CB ALA A 21 -3.950 -3.613 -4.586 1.00 0.00 C ATOM 0 H ALA A 21 -3.780 -6.099 -4.909 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.930 -3.840 -6.713 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.754 -2.541 -4.615 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.025 -3.783 -4.519 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.459 -4.049 -3.716 1.00 0.00 H new ATOM 273 N THR A 22 -1.585 -2.689 -6.053 1.00 0.00 N ATOM 274 CA THR A 22 -0.201 -2.268 -6.188 1.00 0.00 C ATOM 275 C THR A 22 0.073 -1.039 -5.330 1.00 0.00 C ATOM 276 O THR A 22 -0.756 -0.132 -5.241 1.00 0.00 O ATOM 277 CB THR A 22 0.115 -1.966 -7.652 1.00 0.00 C ATOM 278 OG1 THR A 22 -0.136 -3.099 -8.465 1.00 0.00 O ATOM 279 CG2 THR A 22 1.549 -1.548 -7.880 1.00 0.00 C ATOM 0 H THR A 22 -2.255 -1.922 -6.006 1.00 0.00 H new ATOM 0 HA THR A 22 0.441 -3.079 -5.845 1.00 0.00 H new ATOM 0 HB THR A 22 -0.537 -1.135 -7.921 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.071 -2.884 -9.398 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.706 -1.349 -8.940 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.761 -0.646 -7.306 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.217 -2.348 -7.559 1.00 0.00 H new ATOM 287 N CYS A 23 1.244 -1.013 -4.702 1.00 0.00 N ATOM 288 CA CYS A 23 1.635 0.108 -3.857 1.00 0.00 C ATOM 289 C CYS A 23 2.120 1.263 -4.731 1.00 0.00 C ATOM 290 O CYS A 23 3.150 1.156 -5.397 1.00 0.00 O ATOM 291 CB CYS A 23 2.733 -0.331 -2.886 1.00 0.00 C ATOM 292 SG CYS A 23 2.894 0.717 -1.404 1.00 0.00 S ATOM 0 H CYS A 23 1.939 -1.757 -4.763 1.00 0.00 H new ATOM 0 HA CYS A 23 0.776 0.444 -3.277 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.534 -1.355 -2.571 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.686 -0.340 -3.415 1.00 0.00 H new ATOM 297 N THR A 24 1.359 2.354 -4.749 1.00 0.00 N ATOM 298 CA THR A 24 1.698 3.510 -5.568 1.00 0.00 C ATOM 299 C THR A 24 1.867 4.775 -4.729 1.00 0.00 C ATOM 300 O THR A 24 1.315 4.902 -3.636 1.00 0.00 O ATOM 301 CB THR A 24 0.614 3.728 -6.633 1.00 0.00 C ATOM 302 OG1 THR A 24 0.629 2.675 -7.581 1.00 0.00 O ATOM 303 CG2 THR A 24 0.754 5.032 -7.396 1.00 0.00 C ATOM 0 H THR A 24 0.503 2.460 -4.205 1.00 0.00 H new ATOM 0 HA THR A 24 2.654 3.306 -6.050 1.00 0.00 H new ATOM 0 HB THR A 24 -0.324 3.758 -6.079 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.069 2.829 -8.252 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.048 5.112 -8.129 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.695 5.869 -6.700 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.716 5.053 -7.907 1.00 0.00 H new ATOM 311 N GLN A 25 2.623 5.714 -5.285 1.00 0.00 N ATOM 312 CA GLN A 25 2.872 6.995 -4.650 1.00 0.00 C ATOM 313 C GLN A 25 1.642 7.892 -4.778 1.00 0.00 C ATOM 314 O GLN A 25 1.085 8.048 -5.865 1.00 0.00 O ATOM 315 CB GLN A 25 4.089 7.662 -5.299 1.00 0.00 C ATOM 316 CG GLN A 25 4.345 9.074 -4.807 1.00 0.00 C ATOM 317 CD GLN A 25 5.745 9.560 -5.124 1.00 0.00 C ATOM 318 OE1 GLN A 25 6.732 9.003 -4.644 1.00 0.00 O ATOM 319 NE2 GLN A 25 5.839 10.607 -5.936 1.00 0.00 N ATOM 0 H GLN A 25 3.080 5.605 -6.190 1.00 0.00 H new ATOM 0 HA GLN A 25 3.076 6.838 -3.591 1.00 0.00 H new ATOM 0 HB2 GLN A 25 4.972 7.053 -5.105 1.00 0.00 H new ATOM 0 HB3 GLN A 25 3.947 7.683 -6.380 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.619 9.749 -5.260 1.00 0.00 H new ATOM 0 HG3 GLN A 25 4.187 9.113 -3.729 1.00 0.00 H new ATOM 0 HE21 GLN A 25 4.995 11.039 -6.312 1.00 0.00 H new ATOM 0 HE22 GLN A 25 6.756 10.979 -6.184 1.00 0.00 H new ATOM 328 N GLU A 26 1.225 8.476 -3.663 1.00 0.00 N ATOM 329 CA GLU A 26 0.064 9.356 -3.647 1.00 0.00 C ATOM 330 C GLU A 26 0.271 10.511 -2.675 1.00 0.00 C ATOM 331 O GLU A 26 1.334 10.645 -2.069 1.00 0.00 O ATOM 332 CB GLU A 26 -1.191 8.570 -3.266 1.00 0.00 C ATOM 333 CG GLU A 26 -1.468 7.386 -4.179 1.00 0.00 C ATOM 334 CD GLU A 26 -2.797 6.714 -3.885 1.00 0.00 C ATOM 335 OE1 GLU A 26 -3.603 7.293 -3.126 1.00 0.00 O ATOM 336 OE2 GLU A 26 -3.031 5.608 -4.415 1.00 0.00 O ATOM 0 H GLU A 26 1.675 8.356 -2.755 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.064 9.767 -4.648 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.088 8.212 -2.242 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.050 9.241 -3.285 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.458 7.722 -5.216 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.666 6.656 -4.073 1.00 0.00 H new ATOM 343 N ARG A 27 -0.753 11.344 -2.534 1.00 0.00 N ATOM 344 CA ARG A 27 -0.688 12.493 -1.636 1.00 0.00 C ATOM 345 C ARG A 27 -1.712 12.367 -0.512 1.00 0.00 C ATOM 346 O ARG A 27 -2.828 11.892 -0.727 1.00 0.00 O ATOM 347 CB ARG A 27 -0.925 13.788 -2.414 1.00 0.00 C ATOM 348 CG ARG A 27 0.307 14.280 -3.161 1.00 0.00 C ATOM 349 CD ARG A 27 0.471 15.788 -3.046 1.00 0.00 C ATOM 350 NE ARG A 27 1.869 16.175 -2.870 1.00 0.00 N ATOM 351 CZ ARG A 27 2.801 16.063 -3.818 1.00 0.00 C ATOM 352 NH1 ARG A 27 2.494 15.574 -5.014 1.00 0.00 N ATOM 353 NH2 ARG A 27 4.046 16.442 -3.566 1.00 0.00 N ATOM 0 H ARG A 27 -1.639 11.246 -3.030 1.00 0.00 H new ATOM 0 HA ARG A 27 0.308 12.519 -1.193 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.734 13.632 -3.127 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.255 14.563 -1.722 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.194 13.786 -2.764 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.230 14.002 -4.212 1.00 0.00 H new ATOM 0 HD2 ARG A 27 0.073 16.265 -3.941 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -0.115 16.153 -2.203 1.00 0.00 H new ATOM 0 HE ARG A 27 2.150 16.554 -1.966 1.00 0.00 H new ATOM 0 HH11 ARG A 27 1.538 15.280 -5.215 1.00 0.00 H new ATOM 0 HH12 ARG A 27 3.214 15.493 -5.732 1.00 0.00 H new ATOM 0 HH21 ARG A 27 4.289 16.818 -2.649 1.00 0.00 H new ATOM 0 HH22 ARG A 27 4.761 16.358 -4.289 1.00 0.00 H new ATOM 367 N ASN A 28 -1.325 12.792 0.686 1.00 0.00 N ATOM 368 CA ASN A 28 -2.209 12.724 1.844 1.00 0.00 C ATOM 369 C ASN A 28 -2.892 14.066 2.093 1.00 0.00 C ATOM 370 O ASN A 28 -2.760 14.997 1.298 1.00 0.00 O ATOM 371 CB ASN A 28 -1.423 12.293 3.086 1.00 0.00 C ATOM 372 CG ASN A 28 -0.367 13.304 3.490 1.00 0.00 C ATOM 373 OD1 ASN A 28 -0.140 14.293 2.794 1.00 0.00 O ATOM 374 ND2 ASN A 28 0.287 13.059 4.619 1.00 0.00 N ATOM 0 H ASN A 28 -0.405 13.187 0.880 1.00 0.00 H new ATOM 0 HA ASN A 28 -2.981 11.983 1.637 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.115 12.145 3.915 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.946 11.332 2.894 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.010 13.703 4.940 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.067 12.226 5.166 1.00 0.00 H new ATOM 381 N GLU A 29 -3.620 14.157 3.201 1.00 0.00 N ATOM 382 CA GLU A 29 -4.324 15.384 3.556 1.00 0.00 C ATOM 383 C GLU A 29 -3.341 16.527 3.785 1.00 0.00 C ATOM 384 O GLU A 29 -3.640 17.684 3.488 1.00 0.00 O ATOM 385 CB GLU A 29 -5.171 15.166 4.811 1.00 0.00 C ATOM 386 CG GLU A 29 -6.548 14.593 4.522 1.00 0.00 C ATOM 387 CD GLU A 29 -7.299 14.217 5.786 1.00 0.00 C ATOM 388 OE1 GLU A 29 -7.670 15.133 6.550 1.00 0.00 O ATOM 389 OE2 GLU A 29 -7.516 13.007 6.009 1.00 0.00 O ATOM 0 H GLU A 29 -3.738 13.395 3.869 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.978 15.651 2.726 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -4.641 14.493 5.485 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -5.284 16.116 5.333 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -7.131 15.323 3.961 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.446 13.712 3.889 1.00 0.00 H new ATOM 396 N ASN A 30 -2.169 16.197 4.315 1.00 0.00 N ATOM 397 CA ASN A 30 -1.143 17.198 4.584 1.00 0.00 C ATOM 398 C ASN A 30 -0.500 17.684 3.288 1.00 0.00 C ATOM 399 O ASN A 30 -0.047 18.824 3.198 1.00 0.00 O ATOM 400 CB ASN A 30 -0.073 16.626 5.514 1.00 0.00 C ATOM 401 CG ASN A 30 -0.667 15.984 6.752 1.00 0.00 C ATOM 402 OD1 ASN A 30 -1.374 14.979 6.666 1.00 0.00 O ATOM 403 ND2 ASN A 30 -0.384 16.563 7.912 1.00 0.00 N ATOM 0 H ASN A 30 -1.905 15.244 4.567 1.00 0.00 H new ATOM 0 HA ASN A 30 -1.621 18.048 5.071 1.00 0.00 H new ATOM 0 HB2 ASN A 30 0.518 15.887 4.973 1.00 0.00 H new ATOM 0 HB3 ASN A 30 0.609 17.422 5.812 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -0.757 16.176 8.779 1.00 0.00 H new ATOM 0 HD22 ASN A 30 0.206 17.395 7.936 1.00 0.00 H new ATOM 410 N GLY A 31 -0.465 16.812 2.284 1.00 0.00 N ATOM 411 CA GLY A 31 0.125 17.176 1.008 1.00 0.00 C ATOM 412 C GLY A 31 1.507 16.578 0.796 1.00 0.00 C ATOM 413 O GLY A 31 2.218 16.971 -0.129 1.00 0.00 O ATOM 0 H GLY A 31 -0.834 15.862 2.331 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.533 16.848 0.204 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.192 18.262 0.942 1.00 0.00 H new ATOM 417 N HIS A 32 1.891 15.625 1.645 1.00 0.00 N ATOM 418 CA HIS A 32 3.193 14.982 1.527 1.00 0.00 C ATOM 419 C HIS A 32 3.075 13.678 0.743 1.00 0.00 C ATOM 420 O HIS A 32 1.998 13.088 0.662 1.00 0.00 O ATOM 421 CB HIS A 32 3.780 14.716 2.919 1.00 0.00 C ATOM 422 CG HIS A 32 5.025 15.500 3.201 1.00 0.00 C ATOM 423 ND1 HIS A 32 5.144 16.368 4.266 1.00 0.00 N ATOM 424 CD2 HIS A 32 6.211 15.544 2.548 1.00 0.00 C ATOM 425 CE1 HIS A 32 6.348 16.911 4.256 1.00 0.00 C ATOM 426 NE2 HIS A 32 7.015 16.428 3.225 1.00 0.00 N ATOM 0 H HIS A 32 1.319 15.284 2.418 1.00 0.00 H new ATOM 0 HA HIS A 32 3.863 15.650 0.986 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.030 14.956 3.673 1.00 0.00 H new ATOM 0 HB3 HIS A 32 4.000 13.653 3.015 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.475 14.988 1.661 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.723 17.629 4.971 1.00 0.00 H new ATOM 0 HE2 HIS A 32 7.973 16.672 2.972 1.00 0.00 H new ATOM 435 N THR A 33 4.185 13.234 0.161 1.00 0.00 N ATOM 436 CA THR A 33 4.190 12.002 -0.618 1.00 0.00 C ATOM 437 C THR A 33 3.966 10.789 0.277 1.00 0.00 C ATOM 438 O THR A 33 4.576 10.664 1.339 1.00 0.00 O ATOM 439 CB THR A 33 5.508 11.848 -1.377 1.00 0.00 C ATOM 440 OG1 THR A 33 5.786 13.006 -2.144 1.00 0.00 O ATOM 441 CG2 THR A 33 5.514 10.660 -2.316 1.00 0.00 C ATOM 0 H THR A 33 5.087 13.706 0.214 1.00 0.00 H new ATOM 0 HA THR A 33 3.372 12.061 -1.336 1.00 0.00 H new ATOM 0 HB THR A 33 6.269 11.694 -0.612 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.634 12.887 -2.620 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.476 10.604 -2.826 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.351 9.745 -1.746 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.719 10.775 -3.053 1.00 0.00 H new ATOM 449 N VAL A 34 3.089 9.897 -0.165 1.00 0.00 N ATOM 450 CA VAL A 34 2.778 8.688 0.583 1.00 0.00 C ATOM 451 C VAL A 34 2.618 7.502 -0.357 1.00 0.00 C ATOM 452 O VAL A 34 2.648 7.657 -1.576 1.00 0.00 O ATOM 453 CB VAL A 34 1.489 8.852 1.411 1.00 0.00 C ATOM 454 CG1 VAL A 34 1.744 9.727 2.628 1.00 0.00 C ATOM 455 CG2 VAL A 34 0.373 9.431 0.556 1.00 0.00 C ATOM 0 H VAL A 34 2.578 9.990 -1.043 1.00 0.00 H new ATOM 0 HA VAL A 34 3.611 8.507 1.263 1.00 0.00 H new ATOM 0 HB VAL A 34 1.176 7.867 1.758 1.00 0.00 H new ATOM 0 HG11 VAL A 34 0.822 9.831 3.201 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.509 9.267 3.253 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.083 10.711 2.304 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.529 9.539 1.159 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.675 10.407 0.176 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.172 8.762 -0.281 1.00 0.00 H new ATOM 465 N TYR A 35 2.450 6.319 0.215 1.00 0.00 N ATOM 466 CA TYR A 35 2.285 5.104 -0.576 1.00 0.00 C ATOM 467 C TYR A 35 0.964 4.420 -0.237 1.00 0.00 C ATOM 468 O TYR A 35 0.700 4.103 0.922 1.00 0.00 O ATOM 469 CB TYR A 35 3.453 4.149 -0.328 1.00 0.00 C ATOM 470 CG TYR A 35 4.810 4.780 -0.554 1.00 0.00 C ATOM 471 CD1 TYR A 35 5.247 5.089 -1.835 1.00 0.00 C ATOM 472 CD2 TYR A 35 5.653 5.062 0.514 1.00 0.00 C ATOM 473 CE1 TYR A 35 6.486 5.664 -2.047 1.00 0.00 C ATOM 474 CE2 TYR A 35 6.893 5.638 0.311 1.00 0.00 C ATOM 475 CZ TYR A 35 7.305 5.937 -0.971 1.00 0.00 C ATOM 476 OH TYR A 35 8.539 6.509 -1.178 1.00 0.00 O ATOM 0 H TYR A 35 2.424 6.172 1.224 1.00 0.00 H new ATOM 0 HA TYR A 35 2.272 5.378 -1.631 1.00 0.00 H new ATOM 0 HB2 TYR A 35 3.399 3.781 0.696 1.00 0.00 H new ATOM 0 HB3 TYR A 35 3.350 3.284 -0.984 1.00 0.00 H new ATOM 0 HD1 TYR A 35 4.608 4.877 -2.680 1.00 0.00 H new ATOM 0 HD2 TYR A 35 5.334 4.827 1.519 1.00 0.00 H new ATOM 0 HE1 TYR A 35 6.811 5.898 -3.050 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.536 5.853 1.152 1.00 0.00 H new ATOM 0 HH TYR A 35 8.989 6.637 -0.317 1.00 0.00 H new ATOM 486 N TYR A 36 0.128 4.205 -1.253 1.00 0.00 N ATOM 487 CA TYR A 36 -1.171 3.569 -1.047 1.00 0.00 C ATOM 488 C TYR A 36 -1.365 2.372 -1.974 1.00 0.00 C ATOM 489 O TYR A 36 -0.613 2.181 -2.929 1.00 0.00 O ATOM 490 CB TYR A 36 -2.295 4.584 -1.266 1.00 0.00 C ATOM 491 CG TYR A 36 -2.707 5.312 -0.007 1.00 0.00 C ATOM 492 CD1 TYR A 36 -1.839 6.194 0.626 1.00 0.00 C ATOM 493 CD2 TYR A 36 -3.966 5.119 0.548 1.00 0.00 C ATOM 494 CE1 TYR A 36 -2.214 6.861 1.776 1.00 0.00 C ATOM 495 CE2 TYR A 36 -4.347 5.782 1.699 1.00 0.00 C ATOM 496 CZ TYR A 36 -3.468 6.652 2.309 1.00 0.00 C ATOM 497 OH TYR A 36 -3.844 7.314 3.455 1.00 0.00 O ATOM 0 H TYR A 36 0.326 4.460 -2.220 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.203 3.207 -0.020 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -1.974 5.314 -2.009 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -3.163 4.069 -1.678 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -0.855 6.360 0.212 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.658 4.440 0.072 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -1.528 7.543 2.255 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.329 5.620 2.119 1.00 0.00 H new ATOM 0 HH TYR A 36 -4.758 7.056 3.697 1.00 0.00 H new ATOM 507 N CYS A 37 -2.380 1.568 -1.673 1.00 0.00 N ATOM 508 CA CYS A 37 -2.686 0.377 -2.465 1.00 0.00 C ATOM 509 C CYS A 37 -3.849 0.639 -3.415 1.00 0.00 C ATOM 510 O CYS A 37 -4.861 1.225 -3.030 1.00 0.00 O ATOM 511 CB CYS A 37 -3.027 -0.800 -1.546 1.00 0.00 C ATOM 512 SG CYS A 37 -1.569 -1.609 -0.816 1.00 0.00 S ATOM 0 H CYS A 37 -3.008 1.719 -0.884 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.803 0.129 -3.054 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.675 -0.447 -0.744 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.595 -1.538 -2.112 1.00 0.00 H new ATOM 517 N ARG A 38 -3.693 0.204 -4.661 1.00 0.00 N ATOM 518 CA ARG A 38 -4.724 0.390 -5.672 1.00 0.00 C ATOM 519 C ARG A 38 -5.002 -0.914 -6.408 1.00 0.00 C ATOM 520 O ARG A 38 -4.086 -1.568 -6.907 1.00 0.00 O ATOM 521 CB ARG A 38 -4.299 1.471 -6.667 1.00 0.00 C ATOM 522 CG ARG A 38 -4.057 2.826 -6.024 1.00 0.00 C ATOM 523 CD ARG A 38 -5.365 3.525 -5.693 1.00 0.00 C ATOM 524 NE ARG A 38 -5.267 4.974 -5.861 1.00 0.00 N ATOM 525 CZ ARG A 38 -6.243 5.830 -5.555 1.00 0.00 C ATOM 526 NH1 ARG A 38 -7.398 5.393 -5.064 1.00 0.00 N ATOM 527 NH2 ARG A 38 -6.063 7.130 -5.742 1.00 0.00 N ATOM 0 H ARG A 38 -2.860 -0.281 -4.994 1.00 0.00 H new ATOM 0 HA ARG A 38 -5.639 0.706 -5.171 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -3.388 1.150 -7.173 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -5.069 1.573 -7.431 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -3.470 2.699 -5.114 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -3.470 3.450 -6.697 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -6.156 3.138 -6.335 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -5.648 3.297 -4.665 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.398 5.354 -6.236 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -7.545 4.394 -4.918 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -8.138 6.056 -4.833 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.180 7.474 -6.119 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.808 7.787 -5.509 1.00 0.00 H new ATOM 541 N ALA A 39 -6.274 -1.284 -6.471 1.00 0.00 N ATOM 542 CA ALA A 39 -6.682 -2.511 -7.144 1.00 0.00 C ATOM 543 C ALA A 39 -6.510 -2.391 -8.654 1.00 0.00 C ATOM 544 O ALA A 39 -6.389 -3.440 -9.320 1.00 0.00 O ATOM 545 CB ALA A 39 -8.125 -2.848 -6.800 1.00 0.00 C ATOM 546 OXT ALA A 39 -6.498 -1.248 -9.159 1.00 0.00 O ATOM 0 H ALA A 39 -7.043 -0.751 -6.064 1.00 0.00 H new ATOM 0 HA ALA A 39 -6.039 -3.319 -6.794 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -8.416 -3.767 -7.310 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.220 -2.985 -5.723 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.775 -2.034 -7.121 1.00 0.00 H new TER 552 ALA A 39