USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 265 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 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -4.23 K(o=-4.2,f=-9.2!) USER MOD Single : A 16 HIS : no HE2:sc= -2.04 K(o=-2,f=-4.6!) USER MOD Single : A 17 ASN : amide:sc= -1.22 K(o=-1.2,f=-2.2!) USER MOD Single : A 18 HIS : no HD1:sc= -0.801 X(o=-0.8,f=-0.75) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -154:sc= -0.0936 (180deg=-0.443) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 159:sc=-0.000738 (180deg=-0.326) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.0307) USER MOD Single : A 38 LYS NZ :NH3+ 160:sc= -0.0316 (180deg=-0.295) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 2 0.975 2.563 -4.230 1.00 0.00 N ATOM 11 CA PHE A 2 1.925 3.357 -5.006 1.00 0.00 C ATOM 12 C PHE A 2 2.709 4.310 -4.109 1.00 0.00 C ATOM 13 O PHE A 2 2.989 5.448 -4.488 1.00 0.00 O ATOM 14 CB PHE A 2 1.198 4.145 -6.100 1.00 0.00 C ATOM 15 CG PHE A 2 0.122 3.362 -6.803 1.00 0.00 C ATOM 16 CD1 PHE A 2 0.180 1.978 -6.876 1.00 0.00 C ATOM 17 CD2 PHE A 2 -0.950 4.013 -7.393 1.00 0.00 C ATOM 18 CE1 PHE A 2 -0.808 1.261 -7.523 1.00 0.00 C ATOM 19 CE2 PHE A 2 -1.942 3.300 -8.041 1.00 0.00 C ATOM 20 CZ PHE A 2 -1.870 1.923 -8.106 1.00 0.00 C ATOM 0 HA PHE A 2 2.630 2.669 -5.473 1.00 0.00 H new ATOM 0 HB2 PHE A 2 0.754 5.037 -5.658 1.00 0.00 H new ATOM 0 HB3 PHE A 2 1.927 4.483 -6.836 1.00 0.00 H new ATOM 0 HD1 PHE A 2 1.008 1.454 -6.421 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -1.011 5.090 -7.346 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -0.750 0.184 -7.573 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -2.772 3.820 -8.496 1.00 0.00 H new ATOM 0 HZ PHE A 2 -2.643 1.364 -8.612 1.00 0.00 H new ATOM 30 N GLY A 3 3.065 3.837 -2.919 1.00 0.00 N ATOM 31 CA GLY A 3 3.817 4.658 -1.987 1.00 0.00 C ATOM 32 C GLY A 3 5.016 3.933 -1.398 1.00 0.00 C ATOM 33 O GLY A 3 5.731 4.484 -0.562 1.00 0.00 O ATOM 0 H GLY A 3 2.846 2.899 -2.583 1.00 0.00 H new ATOM 0 HA2 GLY A 3 4.158 5.559 -2.497 1.00 0.00 H new ATOM 0 HA3 GLY A 3 3.159 4.978 -1.179 1.00 0.00 H new ATOM 37 N CYS A 4 5.240 2.694 -1.831 1.00 0.00 N ATOM 38 CA CYS A 4 6.360 1.905 -1.335 1.00 0.00 C ATOM 39 C CYS A 4 7.522 1.929 -2.323 1.00 0.00 C ATOM 40 O CYS A 4 7.520 1.203 -3.317 1.00 0.00 O ATOM 41 CB CYS A 4 5.918 0.462 -1.080 1.00 0.00 C ATOM 42 SG CYS A 4 6.467 -0.213 0.523 1.00 0.00 S ATOM 0 H CYS A 4 4.661 2.218 -2.523 1.00 0.00 H new ATOM 0 HA CYS A 4 6.698 2.345 -0.397 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.830 0.412 -1.130 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.303 -0.171 -1.880 1.00 0.00 H new ATOM 47 N ASN A 5 8.514 2.769 -2.042 1.00 0.00 N ATOM 48 CA ASN A 5 9.683 2.888 -2.906 1.00 0.00 C ATOM 49 C ASN A 5 10.433 1.563 -2.989 1.00 0.00 C ATOM 50 O ASN A 5 10.600 0.997 -4.069 1.00 0.00 O ATOM 51 CB ASN A 5 10.616 3.984 -2.389 1.00 0.00 C ATOM 52 CG ASN A 5 10.295 5.343 -2.978 1.00 0.00 C ATOM 53 OD1 ASN A 5 10.958 5.800 -3.910 1.00 0.00 O ATOM 54 ND2 ASN A 5 9.274 5.996 -2.438 1.00 0.00 N ATOM 0 H ASN A 5 8.531 3.377 -1.223 1.00 0.00 H new ATOM 0 HA ASN A 5 9.340 3.155 -3.906 1.00 0.00 H new ATOM 0 HB2 ASN A 5 10.544 4.036 -1.303 1.00 0.00 H new ATOM 0 HB3 ASN A 5 11.647 3.722 -2.628 1.00 0.00 H new ATOM 0 HD21 ASN A 5 9.011 6.915 -2.794 1.00 0.00 H new ATOM 0 HD22 ASN A 5 8.752 5.579 -1.667 1.00 0.00 H new ATOM 61 N GLY A 6 10.885 1.075 -1.839 1.00 0.00 N ATOM 62 CA GLY A 6 11.614 -0.177 -1.799 1.00 0.00 C ATOM 63 C GLY A 6 12.197 -0.465 -0.427 1.00 0.00 C ATOM 64 O GLY A 6 11.868 0.215 0.543 1.00 0.00 O ATOM 0 H GLY A 6 10.759 1.526 -0.933 1.00 0.00 H new ATOM 0 HA2 GLY A 6 10.948 -0.991 -2.086 1.00 0.00 H new ATOM 0 HA3 GLY A 6 12.419 -0.149 -2.534 1.00 0.00 H new ATOM 68 N PRO A 7 13.074 -1.477 -0.316 1.00 0.00 N ATOM 69 CA PRO A 7 13.697 -1.844 0.960 1.00 0.00 C ATOM 70 C PRO A 7 14.409 -0.665 1.619 1.00 0.00 C ATOM 71 O PRO A 7 14.504 -0.591 2.843 1.00 0.00 O ATOM 72 CB PRO A 7 14.708 -2.925 0.569 1.00 0.00 C ATOM 73 CG PRO A 7 14.193 -3.486 -0.710 1.00 0.00 C ATOM 74 CD PRO A 7 13.523 -2.343 -1.420 1.00 0.00 C ATOM 0 HA PRO A 7 12.959 -2.177 1.690 1.00 0.00 H new ATOM 0 HB2 PRO A 7 15.706 -2.505 0.443 1.00 0.00 H new ATOM 0 HB3 PRO A 7 14.780 -3.695 1.337 1.00 0.00 H new ATOM 0 HG2 PRO A 7 15.004 -3.898 -1.311 1.00 0.00 H new ATOM 0 HG3 PRO A 7 13.489 -4.298 -0.525 1.00 0.00 H new ATOM 0 HD2 PRO A 7 14.212 -1.823 -2.085 1.00 0.00 H new ATOM 0 HD3 PRO A 7 12.687 -2.683 -2.031 1.00 0.00 H new ATOM 82 N TRP A 8 14.910 0.253 0.798 1.00 0.00 N ATOM 83 CA TRP A 8 15.615 1.426 1.303 1.00 0.00 C ATOM 84 C TRP A 8 14.641 2.432 1.908 1.00 0.00 C ATOM 85 O TRP A 8 14.851 2.922 3.019 1.00 0.00 O ATOM 86 CB TRP A 8 16.420 2.086 0.182 1.00 0.00 C ATOM 87 CG TRP A 8 15.597 2.435 -1.020 1.00 0.00 C ATOM 88 CD1 TRP A 8 14.929 3.604 -1.246 1.00 0.00 C ATOM 89 CD2 TRP A 8 15.354 1.605 -2.163 1.00 0.00 C ATOM 90 NE1 TRP A 8 14.285 3.552 -2.460 1.00 0.00 N ATOM 91 CE2 TRP A 8 14.531 2.336 -3.041 1.00 0.00 C ATOM 92 CE3 TRP A 8 15.753 0.317 -2.529 1.00 0.00 C ATOM 93 CZ2 TRP A 8 14.101 1.820 -4.261 1.00 0.00 C ATOM 94 CZ3 TRP A 8 15.325 -0.194 -3.741 1.00 0.00 C ATOM 95 CH2 TRP A 8 14.506 0.557 -4.594 1.00 0.00 C ATOM 0 H TRP A 8 14.841 0.207 -0.219 1.00 0.00 H new ATOM 0 HA TRP A 8 16.298 1.097 2.086 1.00 0.00 H new ATOM 0 HB2 TRP A 8 16.889 2.992 0.567 1.00 0.00 H new ATOM 0 HB3 TRP A 8 17.224 1.415 -0.121 1.00 0.00 H new ATOM 0 HD1 TRP A 8 14.909 4.446 -0.570 1.00 0.00 H new ATOM 0 HE1 TRP A 8 13.717 4.297 -2.862 1.00 0.00 H new ATOM 0 HE3 TRP A 8 16.384 -0.269 -1.877 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 13.470 2.397 -4.921 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 15.627 -1.188 -4.035 1.00 0.00 H new ATOM 0 HH2 TRP A 8 14.188 0.130 -5.534 1.00 0.00 H new ATOM 106 N ASP A 9 13.577 2.737 1.173 1.00 0.00 N ATOM 107 CA ASP A 9 12.573 3.685 1.640 1.00 0.00 C ATOM 108 C ASP A 9 11.165 3.151 1.396 1.00 0.00 C ATOM 109 O ASP A 9 10.904 2.500 0.384 1.00 0.00 O ATOM 110 CB ASP A 9 12.747 5.033 0.937 1.00 0.00 C ATOM 111 CG ASP A 9 13.837 5.877 1.568 1.00 0.00 C ATOM 112 OD1 ASP A 9 14.879 5.308 1.955 1.00 0.00 O ATOM 113 OD2 ASP A 9 13.648 7.107 1.675 1.00 0.00 O ATOM 0 H ASP A 9 13.388 2.342 0.252 1.00 0.00 H new ATOM 0 HA ASP A 9 12.711 3.821 2.713 1.00 0.00 H new ATOM 0 HB2 ASP A 9 12.984 4.864 -0.113 1.00 0.00 H new ATOM 0 HB3 ASP A 9 11.805 5.580 0.967 1.00 0.00 H new ATOM 118 N GLU A 10 10.260 3.429 2.328 1.00 0.00 N ATOM 119 CA GLU A 10 8.879 2.975 2.212 1.00 0.00 C ATOM 120 C GLU A 10 8.037 3.476 3.380 1.00 0.00 C ATOM 121 O GLU A 10 8.564 3.822 4.437 1.00 0.00 O ATOM 122 CB GLU A 10 8.824 1.447 2.151 1.00 0.00 C ATOM 123 CG GLU A 10 9.785 0.763 3.111 1.00 0.00 C ATOM 124 CD GLU A 10 9.174 -0.451 3.783 1.00 0.00 C ATOM 125 OE1 GLU A 10 8.133 -0.295 4.454 1.00 0.00 O ATOM 126 OE2 GLU A 10 9.737 -1.556 3.638 1.00 0.00 O ATOM 0 H GLU A 10 10.458 3.966 3.172 1.00 0.00 H new ATOM 0 HA GLU A 10 8.468 3.386 1.290 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.808 1.119 2.372 1.00 0.00 H new ATOM 0 HB3 GLU A 10 9.048 1.124 1.134 1.00 0.00 H new ATOM 0 HG2 GLU A 10 10.681 0.461 2.568 1.00 0.00 H new ATOM 0 HG3 GLU A 10 10.099 1.476 3.873 1.00 0.00 H new ATOM 133 N ASP A 11 6.723 3.507 3.182 1.00 0.00 N ATOM 134 CA ASP A 11 5.802 3.961 4.217 1.00 0.00 C ATOM 135 C ASP A 11 4.603 3.021 4.320 1.00 0.00 C ATOM 136 O ASP A 11 4.020 2.630 3.310 1.00 0.00 O ATOM 137 CB ASP A 11 5.333 5.388 3.919 1.00 0.00 C ATOM 138 CG ASP A 11 5.691 6.357 5.029 1.00 0.00 C ATOM 139 OD1 ASP A 11 6.843 6.840 5.048 1.00 0.00 O ATOM 140 OD2 ASP A 11 4.820 6.634 5.881 1.00 0.00 O ATOM 0 H ASP A 11 6.272 3.222 2.313 1.00 0.00 H new ATOM 0 HA ASP A 11 6.327 3.955 5.172 1.00 0.00 H new ATOM 0 HB2 ASP A 11 5.781 5.727 2.985 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.253 5.390 3.773 1.00 0.00 H new ATOM 145 N ASP A 12 4.244 2.658 5.547 1.00 0.00 N ATOM 146 CA ASP A 12 3.120 1.759 5.780 1.00 0.00 C ATOM 147 C ASP A 12 1.796 2.424 5.414 1.00 0.00 C ATOM 148 O ASP A 12 0.947 1.820 4.758 1.00 0.00 O ATOM 149 CB ASP A 12 3.090 1.314 7.244 1.00 0.00 C ATOM 150 CG ASP A 12 3.156 2.485 8.204 1.00 0.00 C ATOM 151 OD1 ASP A 12 4.268 3.008 8.428 1.00 0.00 O ATOM 152 OD2 ASP A 12 2.096 2.879 8.735 1.00 0.00 O ATOM 0 H ASP A 12 4.715 2.973 6.395 1.00 0.00 H new ATOM 0 HA ASP A 12 3.253 0.886 5.141 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.178 0.746 7.430 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.928 0.643 7.435 1.00 0.00 H new ATOM 157 N MET A 13 1.624 3.669 5.844 1.00 0.00 N ATOM 158 CA MET A 13 0.400 4.413 5.564 1.00 0.00 C ATOM 159 C MET A 13 0.358 4.895 4.114 1.00 0.00 C ATOM 160 O MET A 13 -0.671 5.380 3.645 1.00 0.00 O ATOM 161 CB MET A 13 0.280 5.609 6.511 1.00 0.00 C ATOM 162 CG MET A 13 -1.078 6.292 6.458 1.00 0.00 C ATOM 163 SD MET A 13 -1.646 6.834 8.082 1.00 0.00 S ATOM 164 CE MET A 13 -3.151 5.877 8.249 1.00 0.00 C ATOM 0 H MET A 13 2.316 4.185 6.388 1.00 0.00 H new ATOM 0 HA MET A 13 -0.442 3.739 5.722 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.470 5.275 7.531 1.00 0.00 H new ATOM 0 HB3 MET A 13 1.053 6.336 6.264 1.00 0.00 H new ATOM 0 HG2 MET A 13 -1.022 7.152 5.791 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.809 5.605 6.032 1.00 0.00 H new ATOM 0 HE1 MET A 13 -3.621 6.102 9.206 1.00 0.00 H new ATOM 0 HE2 MET A 13 -3.836 6.132 7.440 1.00 0.00 H new ATOM 0 HE3 MET A 13 -2.913 4.814 8.202 1.00 0.00 H new ATOM 174 N GLN A 14 1.478 4.765 3.407 1.00 0.00 N ATOM 175 CA GLN A 14 1.552 5.195 2.015 1.00 0.00 C ATOM 176 C GLN A 14 0.527 4.459 1.158 1.00 0.00 C ATOM 177 O GLN A 14 -0.335 5.081 0.535 1.00 0.00 O ATOM 178 CB GLN A 14 2.960 4.966 1.460 1.00 0.00 C ATOM 179 CG GLN A 14 3.634 6.241 0.978 1.00 0.00 C ATOM 180 CD GLN A 14 3.846 7.245 2.095 1.00 0.00 C ATOM 181 OE1 GLN A 14 3.001 7.399 2.976 1.00 0.00 O ATOM 182 NE2 GLN A 14 4.980 7.936 2.061 1.00 0.00 N ATOM 0 H GLN A 14 2.343 4.367 3.774 1.00 0.00 H new ATOM 0 HA GLN A 14 1.325 6.261 1.981 1.00 0.00 H new ATOM 0 HB2 GLN A 14 3.577 4.508 2.233 1.00 0.00 H new ATOM 0 HB3 GLN A 14 2.906 4.258 0.633 1.00 0.00 H new ATOM 0 HG2 GLN A 14 4.596 5.992 0.530 1.00 0.00 H new ATOM 0 HG3 GLN A 14 3.026 6.696 0.196 1.00 0.00 H new ATOM 0 HE21 GLN A 14 5.653 7.776 1.311 1.00 0.00 H new ATOM 0 HE22 GLN A 14 5.178 8.627 2.785 1.00 0.00 H new ATOM 191 N CYS A 15 0.623 3.133 1.129 1.00 0.00 N ATOM 192 CA CYS A 15 -0.299 2.320 0.347 1.00 0.00 C ATOM 193 C CYS A 15 -1.738 2.543 0.803 1.00 0.00 C ATOM 194 O CYS A 15 -2.645 2.681 -0.016 1.00 0.00 O ATOM 195 CB CYS A 15 0.061 0.839 0.470 1.00 0.00 C ATOM 196 SG CYS A 15 1.826 0.468 0.204 1.00 0.00 S ATOM 0 H CYS A 15 1.329 2.601 1.637 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.214 2.621 -0.697 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.226 0.489 1.462 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.529 0.273 -0.251 1.00 0.00 H new ATOM 201 N HIS A 16 -1.935 2.575 2.118 1.00 0.00 N ATOM 202 CA HIS A 16 -3.260 2.778 2.695 1.00 0.00 C ATOM 203 C HIS A 16 -3.950 3.999 2.087 1.00 0.00 C ATOM 204 O HIS A 16 -5.178 4.069 2.041 1.00 0.00 O ATOM 205 CB HIS A 16 -3.153 2.941 4.212 1.00 0.00 C ATOM 206 CG HIS A 16 -4.478 3.054 4.898 1.00 0.00 C ATOM 207 ND1 HIS A 16 -5.222 1.958 5.281 1.00 0.00 N ATOM 208 CD2 HIS A 16 -5.193 4.141 5.274 1.00 0.00 C ATOM 209 CE1 HIS A 16 -6.337 2.366 5.861 1.00 0.00 C ATOM 210 NE2 HIS A 16 -6.344 3.686 5.869 1.00 0.00 N ATOM 0 H HIS A 16 -1.191 2.462 2.806 1.00 0.00 H new ATOM 0 HA HIS A 16 -3.864 1.899 2.467 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -2.612 2.089 4.623 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -2.562 3.830 4.433 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -4.954 0.984 5.139 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -4.910 5.174 5.132 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -7.111 1.728 6.261 1.00 0.00 H new ATOM 219 N ASN A 17 -3.154 4.957 1.625 1.00 0.00 N ATOM 220 CA ASN A 17 -3.690 6.172 1.022 1.00 0.00 C ATOM 221 C ASN A 17 -4.557 5.847 -0.191 1.00 0.00 C ATOM 222 O ASN A 17 -5.703 6.285 -0.280 1.00 0.00 O ATOM 223 CB ASN A 17 -2.553 7.108 0.612 1.00 0.00 C ATOM 224 CG ASN A 17 -1.751 7.602 1.802 1.00 0.00 C ATOM 225 OD1 ASN A 17 -0.523 7.512 1.818 1.00 0.00 O ATOM 226 ND2 ASN A 17 -2.444 8.127 2.806 1.00 0.00 N ATOM 0 H ASN A 17 -2.135 4.916 1.656 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.312 6.669 1.766 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.889 6.588 -0.079 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.965 7.963 0.076 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -1.959 8.476 3.633 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.461 8.182 2.750 1.00 0.00 H new ATOM 233 N HIS A 18 -4.001 5.078 -1.122 1.00 0.00 N ATOM 234 CA HIS A 18 -4.725 4.698 -2.330 1.00 0.00 C ATOM 235 C HIS A 18 -5.683 3.544 -2.055 1.00 0.00 C ATOM 236 O HIS A 18 -6.754 3.457 -2.657 1.00 0.00 O ATOM 237 CB HIS A 18 -3.744 4.308 -3.438 1.00 0.00 C ATOM 238 CG HIS A 18 -4.412 3.942 -4.728 1.00 0.00 C ATOM 239 ND1 HIS A 18 -5.136 4.842 -5.484 1.00 0.00 N ATOM 240 CD2 HIS A 18 -4.464 2.765 -5.397 1.00 0.00 C ATOM 241 CE1 HIS A 18 -5.604 4.234 -6.559 1.00 0.00 C ATOM 242 NE2 HIS A 18 -5.210 2.975 -6.530 1.00 0.00 N ATOM 0 H HIS A 18 -3.053 4.706 -1.063 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.309 5.559 -2.656 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -3.060 5.138 -3.615 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -3.141 3.465 -3.099 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.004 1.835 -5.095 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -6.207 4.690 -7.331 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -5.425 2.271 -7.236 1.00 0.00 H new ATOM 251 N CYS A 19 -5.294 2.659 -1.143 1.00 0.00 N ATOM 252 CA CYS A 19 -6.121 1.509 -0.789 1.00 0.00 C ATOM 253 C CYS A 19 -7.519 1.952 -0.364 1.00 0.00 C ATOM 254 O CYS A 19 -8.504 1.258 -0.615 1.00 0.00 O ATOM 255 CB CYS A 19 -5.467 0.710 0.338 1.00 0.00 C ATOM 256 SG CYS A 19 -3.830 0.023 -0.082 1.00 0.00 S ATOM 0 H CYS A 19 -4.411 2.715 -0.635 1.00 0.00 H new ATOM 0 HA CYS A 19 -6.211 0.876 -1.671 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.365 1.353 1.212 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.130 -0.108 0.620 1.00 0.00 H new ATOM 261 N LYS A 20 -7.594 3.111 0.282 1.00 0.00 N ATOM 262 CA LYS A 20 -8.870 3.648 0.743 1.00 0.00 C ATOM 263 C LYS A 20 -9.621 4.319 -0.401 1.00 0.00 C ATOM 264 O LYS A 20 -10.852 4.328 -0.429 1.00 0.00 O ATOM 265 CB LYS A 20 -8.645 4.647 1.879 1.00 0.00 C ATOM 266 CG LYS A 20 -8.406 3.991 3.229 1.00 0.00 C ATOM 267 CD LYS A 20 -9.542 4.276 4.200 1.00 0.00 C ATOM 268 CE LYS A 20 -9.168 5.367 5.192 1.00 0.00 C ATOM 269 NZ LYS A 20 -9.789 6.673 4.843 1.00 0.00 N ATOM 0 H LYS A 20 -6.787 3.696 0.498 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.474 2.819 1.113 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.789 5.276 1.634 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -9.513 5.303 1.952 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -8.301 2.914 3.097 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.468 4.354 3.649 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -10.430 4.577 3.644 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -9.798 3.364 4.740 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -9.484 5.071 6.193 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.084 5.477 5.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -9.509 7.389 5.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -9.468 6.969 3.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -10.824 6.576 4.842 1.00 0.00 H new ATOM 283 N SER A 21 -8.872 4.882 -1.343 1.00 0.00 N ATOM 284 CA SER A 21 -9.465 5.558 -2.491 1.00 0.00 C ATOM 285 C SER A 21 -10.288 4.590 -3.340 1.00 0.00 C ATOM 286 O SER A 21 -11.125 5.012 -4.138 1.00 0.00 O ATOM 287 CB SER A 21 -8.373 6.200 -3.349 1.00 0.00 C ATOM 288 OG SER A 21 -8.934 7.010 -4.368 1.00 0.00 O ATOM 0 H SER A 21 -7.852 4.884 -1.334 1.00 0.00 H new ATOM 0 HA SER A 21 -10.131 6.334 -2.114 1.00 0.00 H new ATOM 0 HB2 SER A 21 -7.719 6.803 -2.719 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.755 5.422 -3.798 1.00 0.00 H new ATOM 0 HG SER A 21 -8.215 7.410 -4.901 1.00 0.00 H new ATOM 294 N ILE A 22 -10.049 3.294 -3.163 1.00 0.00 N ATOM 295 CA ILE A 22 -10.773 2.276 -3.917 1.00 0.00 C ATOM 296 C ILE A 22 -12.176 2.078 -3.354 1.00 0.00 C ATOM 297 O ILE A 22 -12.489 2.548 -2.260 1.00 0.00 O ATOM 298 CB ILE A 22 -10.039 0.915 -3.916 1.00 0.00 C ATOM 299 CG1 ILE A 22 -8.520 1.104 -3.820 1.00 0.00 C ATOM 300 CG2 ILE A 22 -10.396 0.124 -5.163 1.00 0.00 C ATOM 301 CD1 ILE A 22 -7.966 2.104 -4.813 1.00 0.00 C ATOM 0 H ILE A 22 -9.362 2.925 -2.506 1.00 0.00 H new ATOM 0 HA ILE A 22 -10.832 2.638 -4.944 1.00 0.00 H new ATOM 0 HB ILE A 22 -10.364 0.357 -3.038 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -8.266 1.429 -2.811 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -8.033 0.142 -3.977 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -9.873 -0.832 -5.150 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -11.472 -0.052 -5.187 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -10.100 0.687 -6.048 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.887 2.184 -4.685 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -8.187 1.771 -5.827 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -8.425 3.078 -4.643 1.00 0.00 H new ATOM 313 N LYS A 23 -13.020 1.378 -4.108 1.00 0.00 N ATOM 314 CA LYS A 23 -14.390 1.118 -3.682 1.00 0.00 C ATOM 315 C LYS A 23 -14.510 -0.262 -3.043 1.00 0.00 C ATOM 316 O LYS A 23 -14.243 -1.278 -3.685 1.00 0.00 O ATOM 317 CB LYS A 23 -15.345 1.226 -4.872 1.00 0.00 C ATOM 318 CG LYS A 23 -15.236 2.543 -5.623 1.00 0.00 C ATOM 319 CD LYS A 23 -15.790 3.698 -4.806 1.00 0.00 C ATOM 320 CE LYS A 23 -17.260 3.493 -4.474 1.00 0.00 C ATOM 321 NZ LYS A 23 -18.038 3.034 -5.658 1.00 0.00 N ATOM 0 H LYS A 23 -12.778 0.981 -5.016 1.00 0.00 H new ATOM 0 HA LYS A 23 -14.660 1.867 -2.938 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -15.146 0.406 -5.562 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -16.369 1.103 -4.518 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -14.192 2.738 -5.869 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -15.777 2.471 -6.566 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -15.218 3.799 -3.883 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -15.668 4.628 -5.360 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -17.352 2.760 -3.673 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -17.682 4.427 -4.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -19.033 3.317 -5.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -17.646 3.466 -6.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -17.979 1.998 -5.732 1.00 0.00 H new ATOM 335 N GLY A 24 -14.912 -0.290 -1.776 1.00 0.00 N ATOM 336 CA GLY A 24 -15.061 -1.552 -1.074 1.00 0.00 C ATOM 337 C GLY A 24 -13.836 -1.912 -0.256 1.00 0.00 C ATOM 338 O GLY A 24 -13.934 -2.626 0.741 1.00 0.00 O ATOM 0 H GLY A 24 -15.137 0.537 -1.224 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -15.929 -1.498 -0.417 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -15.257 -2.344 -1.796 1.00 0.00 H new ATOM 342 N TYR A 25 -12.677 -1.416 -0.679 1.00 0.00 N ATOM 343 CA TYR A 25 -11.426 -1.688 0.019 1.00 0.00 C ATOM 344 C TYR A 25 -11.494 -1.214 1.467 1.00 0.00 C ATOM 345 O TYR A 25 -12.493 -0.633 1.894 1.00 0.00 O ATOM 346 CB TYR A 25 -10.261 -1.007 -0.703 1.00 0.00 C ATOM 347 CG TYR A 25 -9.755 -1.769 -1.910 1.00 0.00 C ATOM 348 CD1 TYR A 25 -10.597 -2.600 -2.639 1.00 0.00 C ATOM 349 CD2 TYR A 25 -8.433 -1.653 -2.320 1.00 0.00 C ATOM 350 CE1 TYR A 25 -10.134 -3.295 -3.741 1.00 0.00 C ATOM 351 CE2 TYR A 25 -7.963 -2.343 -3.421 1.00 0.00 C ATOM 352 CZ TYR A 25 -8.818 -3.162 -4.128 1.00 0.00 C ATOM 353 OH TYR A 25 -8.354 -3.851 -5.225 1.00 0.00 O ATOM 0 H TYR A 25 -12.579 -0.823 -1.503 1.00 0.00 H new ATOM 0 HA TYR A 25 -11.264 -2.766 0.020 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -10.575 -0.012 -1.019 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -9.439 -0.873 0.000 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -11.630 -2.705 -2.340 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -7.761 -1.012 -1.769 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -10.800 -3.939 -4.296 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -6.932 -2.241 -3.726 1.00 0.00 H new ATOM 0 HH TYR A 25 -7.406 -3.646 -5.363 1.00 0.00 H new ATOM 363 N LYS A 26 -10.426 -1.463 2.218 1.00 0.00 N ATOM 364 CA LYS A 26 -10.366 -1.060 3.619 1.00 0.00 C ATOM 365 C LYS A 26 -8.923 -0.838 4.061 1.00 0.00 C ATOM 366 O LYS A 26 -8.581 -1.053 5.224 1.00 0.00 O ATOM 367 CB LYS A 26 -11.026 -2.118 4.504 1.00 0.00 C ATOM 368 CG LYS A 26 -11.376 -1.613 5.896 1.00 0.00 C ATOM 369 CD LYS A 26 -10.607 -2.361 6.974 1.00 0.00 C ATOM 370 CE LYS A 26 -11.193 -3.742 7.223 1.00 0.00 C ATOM 371 NZ LYS A 26 -10.362 -4.817 6.613 1.00 0.00 N ATOM 0 H LYS A 26 -9.591 -1.942 1.880 1.00 0.00 H new ATOM 0 HA LYS A 26 -10.907 -0.120 3.724 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -11.934 -2.473 4.016 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -10.357 -2.974 4.594 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -11.155 -0.548 5.963 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -12.446 -1.727 6.066 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.563 -2.456 6.677 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -10.624 -1.786 7.900 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -11.276 -3.913 8.296 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -12.202 -3.787 6.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.568 -5.723 7.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.582 -4.893 5.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.355 -4.587 6.733 1.00 0.00 H new ATOM 385 N GLY A 27 -8.081 -0.408 3.128 1.00 0.00 N ATOM 386 CA GLY A 27 -6.686 -0.163 3.444 1.00 0.00 C ATOM 387 C GLY A 27 -5.837 -1.415 3.328 1.00 0.00 C ATOM 388 O GLY A 27 -6.328 -2.474 2.939 1.00 0.00 O ATOM 0 H GLY A 27 -8.339 -0.225 2.158 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -6.294 0.602 2.774 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -6.610 0.231 4.457 1.00 0.00 H new ATOM 392 N GLY A 28 -4.557 -1.293 3.669 1.00 0.00 N ATOM 393 CA GLY A 28 -3.658 -2.429 3.595 1.00 0.00 C ATOM 394 C GLY A 28 -2.269 -2.105 4.112 1.00 0.00 C ATOM 395 O GLY A 28 -2.121 -1.464 5.152 1.00 0.00 O ATOM 0 H GLY A 28 -4.127 -0.427 3.995 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -4.073 -3.255 4.172 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -3.588 -2.766 2.561 1.00 0.00 H new ATOM 399 N TYR A 29 -1.249 -2.550 3.384 1.00 0.00 N ATOM 400 CA TYR A 29 0.134 -2.303 3.776 1.00 0.00 C ATOM 401 C TYR A 29 1.097 -2.715 2.667 1.00 0.00 C ATOM 402 O TYR A 29 0.689 -3.294 1.659 1.00 0.00 O ATOM 403 CB TYR A 29 0.466 -3.062 5.063 1.00 0.00 C ATOM 404 CG TYR A 29 -0.013 -4.495 5.062 1.00 0.00 C ATOM 405 CD1 TYR A 29 0.526 -5.427 4.183 1.00 0.00 C ATOM 406 CD2 TYR A 29 -1.004 -4.918 5.940 1.00 0.00 C ATOM 407 CE1 TYR A 29 0.090 -6.738 4.178 1.00 0.00 C ATOM 408 CE2 TYR A 29 -1.445 -6.228 5.941 1.00 0.00 C ATOM 409 CZ TYR A 29 -0.894 -7.133 5.058 1.00 0.00 C ATOM 410 OH TYR A 29 -1.330 -8.439 5.056 1.00 0.00 O ATOM 0 H TYR A 29 -1.354 -3.083 2.521 1.00 0.00 H new ATOM 0 HA TYR A 29 0.248 -1.234 3.953 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.545 -3.049 5.214 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.019 -2.539 5.909 1.00 0.00 H new ATOM 0 HD1 TYR A 29 1.298 -5.121 3.493 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.437 -4.211 6.633 1.00 0.00 H new ATOM 0 HE1 TYR A 29 0.518 -7.450 3.488 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -2.216 -6.541 6.629 1.00 0.00 H new ATOM 0 HH TYR A 29 -2.026 -8.553 5.737 1.00 0.00 H new ATOM 420 N CYS A 30 2.378 -2.414 2.860 1.00 0.00 N ATOM 421 CA CYS A 30 3.400 -2.753 1.876 1.00 0.00 C ATOM 422 C CYS A 30 3.637 -4.260 1.833 1.00 0.00 C ATOM 423 O CYS A 30 3.423 -4.960 2.822 1.00 0.00 O ATOM 424 CB CYS A 30 4.708 -2.029 2.200 1.00 0.00 C ATOM 425 SG CYS A 30 4.763 -0.301 1.622 1.00 0.00 S ATOM 0 H CYS A 30 2.732 -1.936 3.689 1.00 0.00 H new ATOM 0 HA CYS A 30 3.046 -2.431 0.896 1.00 0.00 H new ATOM 0 HB2 CYS A 30 4.863 -2.045 3.279 1.00 0.00 H new ATOM 0 HB3 CYS A 30 5.536 -2.578 1.751 1.00 0.00 H new ATOM 430 N ALA A 31 4.079 -4.752 0.680 1.00 0.00 N ATOM 431 CA ALA A 31 4.343 -6.176 0.510 1.00 0.00 C ATOM 432 C ALA A 31 5.585 -6.406 -0.345 1.00 0.00 C ATOM 433 O ALA A 31 6.136 -5.470 -0.923 1.00 0.00 O ATOM 434 CB ALA A 31 3.137 -6.862 -0.112 1.00 0.00 C ATOM 0 H ALA A 31 4.262 -4.187 -0.149 1.00 0.00 H new ATOM 0 HA ALA A 31 4.527 -6.608 1.494 1.00 0.00 H new ATOM 0 HB1 ALA A 31 3.346 -7.925 -0.234 1.00 0.00 H new ATOM 0 HB2 ALA A 31 2.271 -6.735 0.537 1.00 0.00 H new ATOM 0 HB3 ALA A 31 2.929 -6.419 -1.086 1.00 0.00 H new ATOM 440 N LYS A 32 6.019 -7.661 -0.420 1.00 0.00 N ATOM 441 CA LYS A 32 7.195 -8.017 -1.205 1.00 0.00 C ATOM 442 C LYS A 32 8.436 -7.290 -0.691 1.00 0.00 C ATOM 443 O LYS A 32 9.310 -6.908 -1.469 1.00 0.00 O ATOM 444 CB LYS A 32 6.966 -7.689 -2.683 1.00 0.00 C ATOM 445 CG LYS A 32 7.016 -8.908 -3.589 1.00 0.00 C ATOM 446 CD LYS A 32 5.854 -9.851 -3.320 1.00 0.00 C ATOM 447 CE LYS A 32 4.888 -9.896 -4.494 1.00 0.00 C ATOM 448 NZ LYS A 32 5.483 -10.580 -5.675 1.00 0.00 N ATOM 0 H LYS A 32 5.574 -8.447 0.053 1.00 0.00 H new ATOM 0 HA LYS A 32 7.360 -9.089 -1.101 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.996 -7.204 -2.793 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.720 -6.973 -3.009 1.00 0.00 H new ATOM 0 HG2 LYS A 32 6.993 -8.589 -4.631 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.957 -9.437 -3.438 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.235 -10.853 -3.123 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.324 -9.530 -2.423 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.977 -10.414 -4.195 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.602 -8.881 -4.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.736 -10.787 -6.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 6.198 -9.963 -6.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 5.930 -11.469 -5.372 1.00 0.00 H new ATOM 462 N GLY A 33 8.505 -7.104 0.622 1.00 0.00 N ATOM 463 CA GLY A 33 9.642 -6.424 1.216 1.00 0.00 C ATOM 464 C GLY A 33 9.528 -4.912 1.146 1.00 0.00 C ATOM 465 O GLY A 33 10.402 -4.197 1.636 1.00 0.00 O ATOM 0 H GLY A 33 7.795 -7.412 1.286 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.737 -6.728 2.258 1.00 0.00 H new ATOM 0 HA3 GLY A 33 10.553 -6.739 0.708 1.00 0.00 H new ATOM 469 N GLY A 34 8.451 -4.421 0.538 1.00 0.00 N ATOM 470 CA GLY A 34 8.253 -2.988 0.422 1.00 0.00 C ATOM 471 C GLY A 34 8.297 -2.505 -1.016 1.00 0.00 C ATOM 472 O GLY A 34 8.488 -1.316 -1.272 1.00 0.00 O ATOM 0 H GLY A 34 7.713 -4.990 0.124 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.292 -2.722 0.861 1.00 0.00 H new ATOM 0 HA3 GLY A 34 9.021 -2.471 0.998 1.00 0.00 H new ATOM 476 N PHE A 35 8.120 -3.426 -1.958 1.00 0.00 N ATOM 477 CA PHE A 35 8.141 -3.084 -3.375 1.00 0.00 C ATOM 478 C PHE A 35 6.723 -2.968 -3.930 1.00 0.00 C ATOM 479 O PHE A 35 6.481 -2.237 -4.890 1.00 0.00 O ATOM 480 CB PHE A 35 8.929 -4.135 -4.161 1.00 0.00 C ATOM 481 CG PHE A 35 10.140 -3.579 -4.856 1.00 0.00 C ATOM 482 CD1 PHE A 35 10.058 -2.401 -5.581 1.00 0.00 C ATOM 483 CD2 PHE A 35 11.358 -4.235 -4.786 1.00 0.00 C ATOM 484 CE1 PHE A 35 11.169 -1.887 -6.222 1.00 0.00 C ATOM 485 CE2 PHE A 35 12.473 -3.726 -5.425 1.00 0.00 C ATOM 486 CZ PHE A 35 12.378 -2.551 -6.144 1.00 0.00 C ATOM 0 H PHE A 35 7.960 -4.415 -1.765 1.00 0.00 H new ATOM 0 HA PHE A 35 8.631 -2.117 -3.484 1.00 0.00 H new ATOM 0 HB2 PHE A 35 9.242 -4.927 -3.481 1.00 0.00 H new ATOM 0 HB3 PHE A 35 8.272 -4.592 -4.902 1.00 0.00 H new ATOM 0 HD1 PHE A 35 9.115 -1.879 -5.646 1.00 0.00 H new ATOM 0 HD2 PHE A 35 11.437 -5.155 -4.226 1.00 0.00 H new ATOM 0 HE1 PHE A 35 11.092 -0.967 -6.783 1.00 0.00 H new ATOM 0 HE2 PHE A 35 13.417 -4.247 -5.362 1.00 0.00 H new ATOM 0 HZ PHE A 35 13.248 -2.152 -6.645 1.00 0.00 H new ATOM 496 N VAL A 36 5.790 -3.696 -3.324 1.00 0.00 N ATOM 497 CA VAL A 36 4.400 -3.677 -3.762 1.00 0.00 C ATOM 498 C VAL A 36 3.471 -3.200 -2.649 1.00 0.00 C ATOM 499 O VAL A 36 3.792 -3.313 -1.466 1.00 0.00 O ATOM 500 CB VAL A 36 3.943 -5.072 -4.232 1.00 0.00 C ATOM 501 CG1 VAL A 36 2.528 -5.018 -4.787 1.00 0.00 C ATOM 502 CG2 VAL A 36 4.908 -5.628 -5.268 1.00 0.00 C ATOM 0 H VAL A 36 5.972 -4.307 -2.528 1.00 0.00 H new ATOM 0 HA VAL A 36 4.344 -2.979 -4.597 1.00 0.00 H new ATOM 0 HB VAL A 36 3.942 -5.740 -3.371 1.00 0.00 H new ATOM 0 HG11 VAL A 36 2.227 -6.014 -5.113 1.00 0.00 H new ATOM 0 HG12 VAL A 36 1.846 -4.668 -4.012 1.00 0.00 H new ATOM 0 HG13 VAL A 36 2.496 -4.334 -5.635 1.00 0.00 H new ATOM 0 HG21 VAL A 36 4.570 -6.613 -5.588 1.00 0.00 H new ATOM 0 HG22 VAL A 36 4.944 -4.959 -6.128 1.00 0.00 H new ATOM 0 HG23 VAL A 36 5.903 -5.710 -4.831 1.00 0.00 H new ATOM 512 N CYS A 37 2.316 -2.672 -3.040 1.00 0.00 N ATOM 513 CA CYS A 37 1.332 -2.181 -2.081 1.00 0.00 C ATOM 514 C CYS A 37 0.107 -3.090 -2.059 1.00 0.00 C ATOM 515 O CYS A 37 -0.429 -3.450 -3.108 1.00 0.00 O ATOM 516 CB CYS A 37 0.913 -0.751 -2.432 1.00 0.00 C ATOM 517 SG CYS A 37 2.048 0.534 -1.814 1.00 0.00 S ATOM 0 H CYS A 37 2.038 -2.573 -4.016 1.00 0.00 H new ATOM 0 HA CYS A 37 1.789 -2.183 -1.091 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.837 -0.662 -3.516 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -0.082 -0.566 -2.027 1.00 0.00 H new ATOM 522 N LYS A 38 -0.332 -3.461 -0.862 1.00 0.00 N ATOM 523 CA LYS A 38 -1.493 -4.332 -0.710 1.00 0.00 C ATOM 524 C LYS A 38 -2.689 -3.560 -0.164 1.00 0.00 C ATOM 525 O LYS A 38 -2.531 -2.597 0.586 1.00 0.00 O ATOM 526 CB LYS A 38 -1.160 -5.500 0.219 1.00 0.00 C ATOM 527 CG LYS A 38 -0.404 -6.625 -0.466 1.00 0.00 C ATOM 528 CD LYS A 38 -1.341 -7.737 -0.910 1.00 0.00 C ATOM 529 CE LYS A 38 -0.595 -9.044 -1.116 1.00 0.00 C ATOM 530 NZ LYS A 38 -0.122 -9.621 0.174 1.00 0.00 N ATOM 0 H LYS A 38 0.097 -3.173 0.017 1.00 0.00 H new ATOM 0 HA LYS A 38 -1.755 -4.720 -1.695 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -0.566 -5.131 1.055 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -2.085 -5.897 0.636 1.00 0.00 H new ATOM 0 HG2 LYS A 38 0.131 -6.232 -1.331 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.345 -7.029 0.215 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -2.122 -7.876 -0.162 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -1.836 -7.449 -1.838 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -1.247 -9.760 -1.617 1.00 0.00 H new ATOM 0 HE3 LYS A 38 0.258 -8.876 -1.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.071 -10.636 0.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 0.749 -9.137 0.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -0.855 -9.494 0.901 1.00 0.00 H new ATOM 544 N CYS A 39 -3.887 -3.993 -0.545 1.00 0.00 N ATOM 545 CA CYS A 39 -5.114 -3.349 -0.094 1.00 0.00 C ATOM 546 C CYS A 39 -6.232 -4.372 0.077 1.00 0.00 C ATOM 547 O CYS A 39 -6.241 -5.411 -0.583 1.00 0.00 O ATOM 548 CB CYS A 39 -5.550 -2.270 -1.087 1.00 0.00 C ATOM 549 SG CYS A 39 -4.196 -1.194 -1.664 1.00 0.00 S ATOM 0 H CYS A 39 -4.033 -4.789 -1.166 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.913 -2.884 0.871 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.010 -2.751 -1.950 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.317 -1.652 -0.621 1.00 0.00 H new ATOM 554 N TYR A 40 -7.174 -4.072 0.964 1.00 0.00 N ATOM 555 CA TYR A 40 -8.298 -4.967 1.218 1.00 0.00 C ATOM 556 C TYR A 40 -9.269 -4.352 2.221 1.00 0.00 C ATOM 557 O TYR A 40 -10.488 -4.595 2.088 1.00 0.00 O ATOM 558 CB TYR A 40 -7.795 -6.317 1.736 1.00 0.00 C ATOM 559 CG TYR A 40 -7.123 -6.235 3.088 1.00 0.00 C ATOM 560 CD1 TYR A 40 -5.832 -5.737 3.213 1.00 0.00 C ATOM 561 CD2 TYR A 40 -7.779 -6.655 4.237 1.00 0.00 C ATOM 562 CE1 TYR A 40 -5.215 -5.660 4.447 1.00 0.00 C ATOM 563 CE2 TYR A 40 -7.170 -6.580 5.475 1.00 0.00 C ATOM 564 CZ TYR A 40 -5.887 -6.082 5.575 1.00 0.00 C ATOM 565 OH TYR A 40 -5.277 -6.006 6.805 1.00 0.00 O ATOM 566 OXT TYR A 40 -8.803 -3.636 3.131 1.00 0.00 O ATOM 0 H TYR A 40 -7.182 -3.216 1.519 1.00 0.00 H new ATOM 0 HA TYR A 40 -8.827 -5.121 0.278 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -8.635 -7.008 1.799 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -7.092 -6.734 1.015 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -5.303 -5.405 2.332 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -8.783 -7.047 4.162 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -4.211 -5.271 4.528 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -7.695 -6.909 6.359 1.00 0.00 H new ATOM 0 HH TYR A 40 -5.887 -6.342 7.494 1.00 0.00 H new