USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 302 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot -160:sc= -1.01 USER MOD Single : A 6 THR OG1 : rot 43:sc= 0.0721 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 165:sc= -0.171 (180deg=-0.565) USER MOD Single : A 20 THR OG1 : rot -138:sc= -0.626 USER MOD Single : A 21 THR OG1 : rot -160:sc= 0.227 USER MOD Single : A 25 THR OG1 : rot -116:sc= 0.82 USER MOD Single : A 26 SER OG : rot -55:sc= 0.0107 USER MOD Single : A 28 SER OG : rot 180:sc= 0.00439 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -0.202 X(o=-0.2,f=-0.015) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.00298 USER MOD Single : A 36 SER OG : rot 180:sc= -0.455 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -1.43 X(o=-1.4,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 20.818 7.924 -1.017 1.00 0.00 N ATOM 2 CA ALA A 1 19.872 7.487 -2.076 1.00 0.00 C ATOM 3 C ALA A 1 18.617 8.353 -2.081 1.00 0.00 C ATOM 4 O ALA A 1 18.372 9.103 -3.025 1.00 0.00 O ATOM 5 CB ALA A 1 19.503 6.024 -1.882 1.00 0.00 C ATOM 0 H1 ALA A 1 21.663 7.318 -1.035 1.00 0.00 H new ATOM 0 H2 ALA A 1 21.096 8.912 -1.186 1.00 0.00 H new ATOM 0 H3 ALA A 1 20.358 7.848 -0.087 1.00 0.00 H new ATOM 0 HA ALA A 1 20.366 7.602 -3.041 1.00 0.00 H new ATOM 0 HB1 ALA A 1 18.809 5.717 -2.665 1.00 0.00 H new ATOM 0 HB2 ALA A 1 20.403 5.412 -1.934 1.00 0.00 H new ATOM 0 HB3 ALA A 1 19.032 5.894 -0.908 1.00 0.00 H new ATOM 13 N MET A 2 17.825 8.244 -1.019 1.00 0.00 N ATOM 14 CA MET A 2 16.595 9.017 -0.900 1.00 0.00 C ATOM 15 C MET A 2 15.636 8.693 -2.041 1.00 0.00 C ATOM 16 O MET A 2 15.580 9.409 -3.041 1.00 0.00 O ATOM 17 CB MET A 2 16.907 10.515 -0.892 1.00 0.00 C ATOM 18 CG MET A 2 15.677 11.392 -0.727 1.00 0.00 C ATOM 19 SD MET A 2 15.937 13.072 -1.329 1.00 0.00 S ATOM 20 CE MET A 2 14.300 13.766 -1.113 1.00 0.00 C ATOM 0 H MET A 2 18.014 7.628 -0.229 1.00 0.00 H new ATOM 0 HA MET A 2 16.117 8.747 0.041 1.00 0.00 H new ATOM 0 HB2 MET A 2 17.606 10.728 -0.083 1.00 0.00 H new ATOM 0 HB3 MET A 2 17.408 10.778 -1.823 1.00 0.00 H new ATOM 0 HG2 MET A 2 14.841 10.943 -1.263 1.00 0.00 H new ATOM 0 HG3 MET A 2 15.399 11.426 0.326 1.00 0.00 H new ATOM 0 HE1 MET A 2 14.299 14.805 -1.442 1.00 0.00 H new ATOM 0 HE2 MET A 2 13.583 13.197 -1.705 1.00 0.00 H new ATOM 0 HE3 MET A 2 14.021 13.719 -0.060 1.00 0.00 H new ATOM 30 N ASP A 3 14.883 7.609 -1.884 1.00 0.00 N ATOM 31 CA ASP A 3 13.926 7.190 -2.901 1.00 0.00 C ATOM 32 C ASP A 3 12.728 8.133 -2.943 1.00 0.00 C ATOM 33 O ASP A 3 12.650 9.089 -2.172 1.00 0.00 O ATOM 34 CB ASP A 3 13.454 5.760 -2.629 1.00 0.00 C ATOM 35 CG ASP A 3 14.334 4.724 -3.300 1.00 0.00 C ATOM 36 OD1 ASP A 3 14.738 4.949 -4.461 1.00 0.00 O ATOM 37 OD2 ASP A 3 14.621 3.687 -2.665 1.00 0.00 O ATOM 0 H ASP A 3 14.917 7.005 -1.063 1.00 0.00 H new ATOM 0 HA ASP A 3 14.426 7.223 -3.869 1.00 0.00 H new ATOM 0 HB2 ASP A 3 13.443 5.582 -1.554 1.00 0.00 H new ATOM 0 HB3 ASP A 3 12.429 5.645 -2.981 1.00 0.00 H new ATOM 42 N CYS A 4 11.795 7.857 -3.850 1.00 0.00 N ATOM 43 CA CYS A 4 10.600 8.681 -3.993 1.00 0.00 C ATOM 44 C CYS A 4 9.357 7.919 -3.546 1.00 0.00 C ATOM 45 O CYS A 4 8.421 8.503 -3.000 1.00 0.00 O ATOM 46 CB CYS A 4 10.440 9.136 -5.444 1.00 0.00 C ATOM 47 SG CYS A 4 10.611 7.796 -6.667 1.00 0.00 S ATOM 0 H CYS A 4 11.844 7.069 -4.496 1.00 0.00 H new ATOM 0 HA CYS A 4 10.715 9.558 -3.356 1.00 0.00 H new ATOM 0 HB2 CYS A 4 9.460 9.599 -5.562 1.00 0.00 H new ATOM 0 HB3 CYS A 4 11.183 9.904 -5.657 1.00 0.00 H new ATOM 52 N THR A 5 9.355 6.611 -3.782 1.00 0.00 N ATOM 53 CA THR A 5 8.227 5.768 -3.404 1.00 0.00 C ATOM 54 C THR A 5 8.550 4.294 -3.632 1.00 0.00 C ATOM 55 O THR A 5 8.492 3.803 -4.760 1.00 0.00 O ATOM 56 CB THR A 5 6.982 6.159 -4.201 1.00 0.00 C ATOM 57 OG1 THR A 5 7.342 6.745 -5.439 1.00 0.00 O ATOM 58 CG2 THR A 5 6.088 7.139 -3.472 1.00 0.00 C ATOM 0 H THR A 5 10.122 6.112 -4.233 1.00 0.00 H new ATOM 0 HA THR A 5 8.032 5.919 -2.342 1.00 0.00 H new ATOM 0 HB THR A 5 6.431 5.230 -4.349 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.588 7.266 -5.786 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.224 7.374 -4.093 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.752 6.697 -2.534 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.644 8.053 -3.263 1.00 0.00 H new ATOM 66 N THR A 6 8.891 3.595 -2.555 1.00 0.00 N ATOM 67 CA THR A 6 9.223 2.177 -2.637 1.00 0.00 C ATOM 68 C THR A 6 8.412 1.369 -1.629 1.00 0.00 C ATOM 69 O THR A 6 8.480 1.613 -0.425 1.00 0.00 O ATOM 70 CB THR A 6 10.718 1.967 -2.392 1.00 0.00 C ATOM 71 OG1 THR A 6 11.151 2.709 -1.266 1.00 0.00 O ATOM 72 CG2 THR A 6 11.579 2.372 -3.569 1.00 0.00 C ATOM 0 H THR A 6 8.945 3.987 -1.615 1.00 0.00 H new ATOM 0 HA THR A 6 8.974 1.828 -3.639 1.00 0.00 H new ATOM 0 HB THR A 6 10.837 0.896 -2.227 1.00 0.00 H new ATOM 0 HG1 THR A 6 10.490 2.628 -0.547 1.00 0.00 H new ATOM 0 HG21 THR A 6 12.628 2.198 -3.329 1.00 0.00 H new ATOM 0 HG22 THR A 6 11.303 1.781 -4.442 1.00 0.00 H new ATOM 0 HG23 THR A 6 11.427 3.430 -3.784 1.00 0.00 H new ATOM 80 N GLY A 7 7.645 0.406 -2.130 1.00 0.00 N ATOM 81 CA GLY A 7 6.832 -0.423 -1.260 1.00 0.00 C ATOM 82 C GLY A 7 5.707 -1.119 -2.004 1.00 0.00 C ATOM 83 O GLY A 7 5.634 -1.045 -3.230 1.00 0.00 O ATOM 0 H GLY A 7 7.572 0.185 -3.123 1.00 0.00 H new ATOM 0 HA2 GLY A 7 7.464 -1.171 -0.782 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.411 0.193 -0.466 1.00 0.00 H new ATOM 87 N PRO A 8 4.808 -1.809 -1.283 1.00 0.00 N ATOM 88 CA PRO A 8 3.682 -2.520 -1.896 1.00 0.00 C ATOM 89 C PRO A 8 2.612 -1.570 -2.423 1.00 0.00 C ATOM 90 O PRO A 8 1.885 -1.897 -3.361 1.00 0.00 O ATOM 91 CB PRO A 8 3.128 -3.363 -0.746 1.00 0.00 C ATOM 92 CG PRO A 8 3.500 -2.612 0.484 1.00 0.00 C ATOM 93 CD PRO A 8 4.819 -1.952 0.186 1.00 0.00 C ATOM 0 HA PRO A 8 3.993 -3.105 -2.762 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.047 -3.482 -0.826 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.559 -4.364 -0.745 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.741 -1.871 0.733 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.584 -3.282 1.340 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.906 -0.986 0.683 1.00 0.00 H new ATOM 0 HD3 PRO A 8 5.658 -2.561 0.524 1.00 0.00 H new ATOM 101 N CYS A 9 2.520 -0.392 -1.814 1.00 0.00 N ATOM 102 CA CYS A 9 1.536 0.605 -2.222 1.00 0.00 C ATOM 103 C CYS A 9 2.166 1.649 -3.139 1.00 0.00 C ATOM 104 O CYS A 9 1.774 2.816 -3.128 1.00 0.00 O ATOM 105 CB CYS A 9 0.930 1.287 -0.994 1.00 0.00 C ATOM 106 SG CYS A 9 -0.512 2.337 -1.364 1.00 0.00 S ATOM 0 H CYS A 9 3.114 -0.104 -1.037 1.00 0.00 H new ATOM 0 HA CYS A 9 0.746 0.094 -2.772 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.635 0.522 -0.275 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.696 1.896 -0.514 1.00 0.00 H new ATOM 111 N CYS A 10 3.142 1.222 -3.934 1.00 0.00 N ATOM 112 CA CYS A 10 3.823 2.121 -4.858 1.00 0.00 C ATOM 113 C CYS A 10 4.845 1.363 -5.700 1.00 0.00 C ATOM 114 O CYS A 10 5.568 0.505 -5.194 1.00 0.00 O ATOM 115 CB CYS A 10 4.513 3.250 -4.090 1.00 0.00 C ATOM 116 SG CYS A 10 5.871 2.695 -3.008 1.00 0.00 S ATOM 0 H CYS A 10 3.479 0.259 -3.957 1.00 0.00 H new ATOM 0 HA CYS A 10 3.076 2.550 -5.525 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.905 3.974 -4.804 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.770 3.770 -3.485 1.00 0.00 H new ATOM 121 N ARG A 11 4.900 1.688 -6.988 1.00 0.00 N ATOM 122 CA ARG A 11 5.834 1.038 -7.900 1.00 0.00 C ATOM 123 C ARG A 11 6.258 1.991 -9.013 1.00 0.00 C ATOM 124 O ARG A 11 5.446 2.757 -9.531 1.00 0.00 O ATOM 125 CB ARG A 11 5.201 -0.218 -8.502 1.00 0.00 C ATOM 126 CG ARG A 11 5.445 -1.474 -7.683 1.00 0.00 C ATOM 127 CD ARG A 11 6.627 -2.267 -8.218 1.00 0.00 C ATOM 128 NE ARG A 11 6.502 -3.695 -7.935 1.00 0.00 N ATOM 129 CZ ARG A 11 7.308 -4.624 -8.443 1.00 0.00 C ATOM 130 NH1 ARG A 11 8.298 -4.281 -9.258 1.00 0.00 N ATOM 131 NH2 ARG A 11 7.124 -5.901 -8.134 1.00 0.00 N ATOM 0 H ARG A 11 4.309 2.397 -7.423 1.00 0.00 H new ATOM 0 HA ARG A 11 6.720 0.753 -7.332 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.127 -0.062 -8.601 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.595 -0.367 -9.507 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.629 -1.202 -6.644 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.551 -2.098 -7.696 1.00 0.00 H new ATOM 0 HD2 ARG A 11 6.707 -2.117 -9.295 1.00 0.00 H new ATOM 0 HD3 ARG A 11 7.548 -1.889 -7.774 1.00 0.00 H new ATOM 0 HE ARG A 11 5.753 -3.997 -7.312 1.00 0.00 H new ATOM 0 HH11 ARG A 11 8.444 -3.301 -9.498 1.00 0.00 H new ATOM 0 HH12 ARG A 11 8.912 -4.998 -9.644 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.365 -6.170 -7.508 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.741 -6.614 -8.523 1.00 0.00 H new ATOM 145 N GLN A 12 7.535 1.938 -9.376 1.00 0.00 N ATOM 146 CA GLN A 12 8.068 2.797 -10.428 1.00 0.00 C ATOM 147 C GLN A 12 7.916 4.269 -10.057 1.00 0.00 C ATOM 148 O GLN A 12 7.551 5.096 -10.892 1.00 0.00 O ATOM 149 CB GLN A 12 7.357 2.515 -11.753 1.00 0.00 C ATOM 150 CG GLN A 12 8.102 3.045 -12.967 1.00 0.00 C ATOM 151 CD GLN A 12 7.275 2.971 -14.236 1.00 0.00 C ATOM 152 OE1 GLN A 12 7.217 1.931 -14.893 1.00 0.00 O ATOM 153 NE2 GLN A 12 6.631 4.078 -14.588 1.00 0.00 N ATOM 0 H GLN A 12 8.221 1.309 -8.957 1.00 0.00 H new ATOM 0 HA GLN A 12 9.130 2.578 -10.540 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.221 1.439 -11.861 1.00 0.00 H new ATOM 0 HB3 GLN A 12 6.363 2.960 -11.724 1.00 0.00 H new ATOM 0 HG2 GLN A 12 8.393 4.080 -12.787 1.00 0.00 H new ATOM 0 HG3 GLN A 12 9.021 2.475 -13.103 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.708 4.917 -14.013 1.00 0.00 H new ATOM 0 HE22 GLN A 12 6.060 4.089 -15.433 1.00 0.00 H new ATOM 162 N CYS A 13 8.198 4.589 -8.798 1.00 0.00 N ATOM 163 CA CYS A 13 8.094 5.961 -8.315 1.00 0.00 C ATOM 164 C CYS A 13 6.662 6.474 -8.439 1.00 0.00 C ATOM 165 O CYS A 13 6.435 7.641 -8.758 1.00 0.00 O ATOM 166 CB CYS A 13 9.044 6.872 -9.095 1.00 0.00 C ATOM 167 SG CYS A 13 9.471 8.417 -8.228 1.00 0.00 S ATOM 0 H CYS A 13 8.500 3.916 -8.094 1.00 0.00 H new ATOM 0 HA CYS A 13 8.375 5.972 -7.262 1.00 0.00 H new ATOM 0 HB2 CYS A 13 9.961 6.324 -9.311 1.00 0.00 H new ATOM 0 HB3 CYS A 13 8.588 7.120 -10.053 1.00 0.00 H new ATOM 172 N LYS A 14 5.700 5.593 -8.184 1.00 0.00 N ATOM 173 CA LYS A 14 4.290 5.957 -8.266 1.00 0.00 C ATOM 174 C LYS A 14 3.463 5.159 -7.263 1.00 0.00 C ATOM 175 O LYS A 14 3.492 3.929 -7.258 1.00 0.00 O ATOM 176 CB LYS A 14 3.762 5.719 -9.682 1.00 0.00 C ATOM 177 CG LYS A 14 3.930 6.916 -10.603 1.00 0.00 C ATOM 178 CD LYS A 14 2.715 7.829 -10.556 1.00 0.00 C ATOM 179 CE LYS A 14 3.109 9.289 -10.720 1.00 0.00 C ATOM 180 NZ LYS A 14 2.207 10.196 -9.959 1.00 0.00 N ATOM 0 H LYS A 14 5.871 4.623 -7.919 1.00 0.00 H new ATOM 0 HA LYS A 14 4.199 7.016 -8.024 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.280 4.863 -10.115 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.705 5.458 -9.628 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.819 7.477 -10.315 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.088 6.571 -11.625 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.017 7.549 -11.345 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.195 7.696 -9.608 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.135 9.429 -10.380 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.084 9.555 -11.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.509 11.182 -10.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.231 10.082 -10.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.250 9.959 -8.947 1.00 0.00 H new ATOM 194 N LEU A 15 2.728 5.869 -6.413 1.00 0.00 N ATOM 195 CA LEU A 15 1.893 5.228 -5.404 1.00 0.00 C ATOM 196 C LEU A 15 0.734 4.479 -6.053 1.00 0.00 C ATOM 197 O LEU A 15 0.230 4.883 -7.101 1.00 0.00 O ATOM 198 CB LEU A 15 1.357 6.268 -4.419 1.00 0.00 C ATOM 199 CG LEU A 15 0.359 7.266 -5.009 1.00 0.00 C ATOM 200 CD1 LEU A 15 -0.661 7.683 -3.960 1.00 0.00 C ATOM 201 CD2 LEU A 15 1.087 8.482 -5.562 1.00 0.00 C ATOM 0 H LEU A 15 2.694 6.888 -6.403 1.00 0.00 H new ATOM 0 HA LEU A 15 2.508 4.509 -4.862 1.00 0.00 H new ATOM 0 HB2 LEU A 15 0.879 5.747 -3.589 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.200 6.822 -4.005 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.171 6.781 -5.829 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.363 8.393 -4.397 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.204 6.805 -3.611 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.148 8.151 -3.119 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.362 9.182 -5.978 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.643 8.969 -4.761 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.778 8.168 -6.344 1.00 0.00 H new ATOM 213 N LYS A 16 0.315 3.386 -5.423 1.00 0.00 N ATOM 214 CA LYS A 16 -0.785 2.580 -5.939 1.00 0.00 C ATOM 215 C LYS A 16 -2.111 3.329 -5.820 1.00 0.00 C ATOM 216 O LYS A 16 -2.237 4.264 -5.030 1.00 0.00 O ATOM 217 CB LYS A 16 -0.868 1.251 -5.186 1.00 0.00 C ATOM 218 CG LYS A 16 0.110 0.203 -5.693 1.00 0.00 C ATOM 219 CD LYS A 16 -0.266 -0.283 -7.083 1.00 0.00 C ATOM 220 CE LYS A 16 0.685 -1.363 -7.571 1.00 0.00 C ATOM 221 NZ LYS A 16 0.910 -2.413 -6.539 1.00 0.00 N ATOM 0 H LYS A 16 0.721 3.038 -4.554 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.593 2.381 -6.993 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.679 1.430 -4.127 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.882 0.859 -5.267 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.116 0.622 -5.713 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.130 -0.641 -5.004 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.284 -0.672 -7.071 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.253 0.556 -7.779 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.281 -1.822 -8.473 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.639 -0.911 -7.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.347 -3.247 -6.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.540 -2.043 -5.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.000 -2.684 -6.115 1.00 0.00 H new ATOM 235 N PRO A 17 -3.122 2.924 -6.608 1.00 0.00 N ATOM 236 CA PRO A 17 -4.443 3.561 -6.588 1.00 0.00 C ATOM 237 C PRO A 17 -5.201 3.280 -5.295 1.00 0.00 C ATOM 238 O PRO A 17 -5.100 2.192 -4.729 1.00 0.00 O ATOM 239 CB PRO A 17 -5.163 2.927 -7.779 1.00 0.00 C ATOM 240 CG PRO A 17 -4.494 1.610 -7.969 1.00 0.00 C ATOM 241 CD PRO A 17 -3.057 1.816 -7.579 1.00 0.00 C ATOM 0 HA PRO A 17 -4.372 4.647 -6.646 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.227 2.805 -7.579 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.075 3.548 -8.671 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.960 0.843 -7.351 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.574 1.277 -9.004 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -2.628 0.917 -7.135 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.440 2.072 -8.440 1.00 0.00 H new ATOM 249 N ALA A 18 -5.959 4.269 -4.834 1.00 0.00 N ATOM 250 CA ALA A 18 -6.735 4.129 -3.608 1.00 0.00 C ATOM 251 C ALA A 18 -7.722 2.971 -3.710 1.00 0.00 C ATOM 252 O ALA A 18 -8.805 3.113 -4.278 1.00 0.00 O ATOM 253 CB ALA A 18 -7.470 5.425 -3.299 1.00 0.00 C ATOM 0 H ALA A 18 -6.052 5.176 -5.291 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.044 3.911 -2.794 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -8.046 5.307 -2.381 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.748 6.232 -3.173 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.144 5.666 -4.121 1.00 0.00 H new ATOM 259 N GLY A 19 -7.339 1.824 -3.158 1.00 0.00 N ATOM 260 CA GLY A 19 -8.202 0.658 -3.198 1.00 0.00 C ATOM 261 C GLY A 19 -7.420 -0.641 -3.210 1.00 0.00 C ATOM 262 O GLY A 19 -7.906 -1.669 -2.738 1.00 0.00 O ATOM 0 H GLY A 19 -6.447 1.681 -2.684 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.866 0.671 -2.334 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.833 0.707 -4.085 1.00 0.00 H new ATOM 266 N THR A 20 -6.207 -0.595 -3.750 1.00 0.00 N ATOM 267 CA THR A 20 -5.357 -1.778 -3.821 1.00 0.00 C ATOM 268 C THR A 20 -5.005 -2.280 -2.425 1.00 0.00 C ATOM 269 O THR A 20 -5.307 -1.628 -1.425 1.00 0.00 O ATOM 270 CB THR A 20 -4.078 -1.466 -4.600 1.00 0.00 C ATOM 271 OG1 THR A 20 -4.315 -0.463 -5.572 1.00 0.00 O ATOM 272 CG2 THR A 20 -3.504 -2.671 -5.315 1.00 0.00 C ATOM 0 H THR A 20 -5.790 0.248 -4.145 1.00 0.00 H new ATOM 0 HA THR A 20 -5.910 -2.561 -4.340 1.00 0.00 H new ATOM 0 HB THR A 20 -3.359 -1.130 -3.853 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.857 -0.700 -6.405 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.598 -2.381 -5.848 1.00 0.00 H new ATOM 0 HG22 THR A 20 -3.264 -3.446 -4.587 1.00 0.00 H new ATOM 0 HG23 THR A 20 -4.236 -3.055 -6.026 1.00 0.00 H new ATOM 280 N THR A 21 -4.366 -3.444 -2.364 1.00 0.00 N ATOM 281 CA THR A 21 -3.973 -4.034 -1.089 1.00 0.00 C ATOM 282 C THR A 21 -2.491 -3.799 -0.815 1.00 0.00 C ATOM 283 O THR A 21 -1.680 -3.739 -1.739 1.00 0.00 O ATOM 284 CB THR A 21 -4.273 -5.534 -1.084 1.00 0.00 C ATOM 285 OG1 THR A 21 -4.004 -6.103 -2.353 1.00 0.00 O ATOM 286 CG2 THR A 21 -5.709 -5.856 -0.731 1.00 0.00 C ATOM 0 H THR A 21 -4.109 -3.997 -3.182 1.00 0.00 H new ATOM 0 HA THR A 21 -4.551 -3.552 -0.300 1.00 0.00 H new ATOM 0 HB THR A 21 -3.624 -5.956 -0.316 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.482 -6.954 -2.438 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.854 -6.936 -0.746 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.934 -5.473 0.265 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.375 -5.391 -1.457 1.00 0.00 H new ATOM 294 N CYS A 22 -2.144 -3.668 0.461 1.00 0.00 N ATOM 295 CA CYS A 22 -0.759 -3.440 0.857 1.00 0.00 C ATOM 296 C CYS A 22 -0.039 -4.762 1.101 1.00 0.00 C ATOM 297 O CYS A 22 0.831 -5.158 0.325 1.00 0.00 O ATOM 298 CB CYS A 22 -0.703 -2.575 2.118 1.00 0.00 C ATOM 299 SG CYS A 22 0.986 -2.208 2.693 1.00 0.00 S ATOM 0 H CYS A 22 -2.803 -3.716 1.238 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.256 -2.917 0.044 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.222 -1.636 1.925 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.246 -3.080 2.917 1.00 0.00 H new ATOM 304 N TRP A 23 -0.406 -5.440 2.183 1.00 0.00 N ATOM 305 CA TRP A 23 0.205 -6.718 2.529 1.00 0.00 C ATOM 306 C TRP A 23 -0.604 -7.879 1.961 1.00 0.00 C ATOM 307 O TRP A 23 -1.534 -8.372 2.600 1.00 0.00 O ATOM 308 CB TRP A 23 0.322 -6.857 4.048 1.00 0.00 C ATOM 309 CG TRP A 23 1.409 -7.793 4.477 1.00 0.00 C ATOM 310 CD1 TRP A 23 2.675 -7.866 3.971 1.00 0.00 C ATOM 311 CD2 TRP A 23 1.327 -8.792 5.501 1.00 0.00 C ATOM 312 NE1 TRP A 23 3.385 -8.849 4.618 1.00 0.00 N ATOM 313 CE2 TRP A 23 2.580 -9.431 5.561 1.00 0.00 C ATOM 314 CE3 TRP A 23 0.317 -9.206 6.373 1.00 0.00 C ATOM 315 CZ2 TRP A 23 2.847 -10.462 6.458 1.00 0.00 C ATOM 316 CZ3 TRP A 23 0.583 -10.229 7.263 1.00 0.00 C ATOM 317 CH2 TRP A 23 1.840 -10.847 7.300 1.00 0.00 C ATOM 0 H TRP A 23 -1.124 -5.126 2.836 1.00 0.00 H new ATOM 0 HA TRP A 23 1.203 -6.746 2.091 1.00 0.00 H new ATOM 0 HB2 TRP A 23 0.506 -5.874 4.482 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -0.629 -7.209 4.448 1.00 0.00 H new ATOM 0 HD1 TRP A 23 3.062 -7.243 3.178 1.00 0.00 H new ATOM 0 HE1 TRP A 23 4.354 -9.104 4.427 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -0.655 -8.735 6.352 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 3.815 -10.941 6.488 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -0.191 -10.558 7.941 1.00 0.00 H new ATOM 0 HH2 TRP A 23 2.017 -11.643 8.008 1.00 0.00 H new ATOM 328 N ARG A 24 -0.244 -8.312 0.757 1.00 0.00 N ATOM 329 CA ARG A 24 -0.937 -9.415 0.103 1.00 0.00 C ATOM 330 C ARG A 24 -0.425 -10.759 0.613 1.00 0.00 C ATOM 331 O ARG A 24 0.357 -11.433 -0.058 1.00 0.00 O ATOM 332 CB ARG A 24 -0.758 -9.330 -1.414 1.00 0.00 C ATOM 333 CG ARG A 24 -1.617 -10.320 -2.184 1.00 0.00 C ATOM 334 CD ARG A 24 -2.905 -9.677 -2.673 1.00 0.00 C ATOM 335 NE ARG A 24 -2.652 -8.580 -3.603 1.00 0.00 N ATOM 336 CZ ARG A 24 -2.229 -8.750 -4.853 1.00 0.00 C ATOM 337 NH1 ARG A 24 -2.012 -9.970 -5.328 1.00 0.00 N ATOM 338 NH2 ARG A 24 -2.024 -7.697 -5.633 1.00 0.00 N ATOM 0 H ARG A 24 0.524 -7.916 0.215 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.998 -9.337 0.342 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.999 -8.319 -1.744 1.00 0.00 H new ATOM 0 HB3 ARG A 24 0.290 -9.504 -1.658 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -1.056 -10.706 -3.035 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -1.854 -11.171 -1.546 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -3.523 -10.430 -3.161 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.471 -9.305 -1.819 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.809 -7.627 -3.275 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.169 -10.784 -4.734 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -1.688 -10.094 -6.287 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -2.191 -6.757 -5.275 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -1.700 -7.828 -6.591 1.00 0.00 H new ATOM 352 N THR A 25 -0.872 -11.141 1.804 1.00 0.00 N ATOM 353 CA THR A 25 -0.461 -12.405 2.406 1.00 0.00 C ATOM 354 C THR A 25 -1.581 -13.441 2.333 1.00 0.00 C ATOM 355 O THR A 25 -1.343 -14.636 2.509 1.00 0.00 O ATOM 356 CB THR A 25 -0.046 -12.186 3.862 1.00 0.00 C ATOM 357 OG1 THR A 25 -0.694 -11.050 4.404 1.00 0.00 O ATOM 358 CG2 THR A 25 1.445 -11.990 4.036 1.00 0.00 C ATOM 0 H THR A 25 -1.519 -10.594 2.372 1.00 0.00 H new ATOM 0 HA THR A 25 0.391 -12.785 1.843 1.00 0.00 H new ATOM 0 HB THR A 25 -0.341 -13.095 4.385 1.00 0.00 H new ATOM 0 HG1 THR A 25 -0.026 -10.369 4.629 1.00 0.00 H new ATOM 0 HG21 THR A 25 1.672 -11.840 5.092 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.973 -12.872 3.673 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.766 -11.117 3.468 1.00 0.00 H new ATOM 366 N SER A 26 -2.804 -12.977 2.078 1.00 0.00 N ATOM 367 CA SER A 26 -3.962 -13.864 1.986 1.00 0.00 C ATOM 368 C SER A 26 -4.395 -14.327 3.372 1.00 0.00 C ATOM 369 O SER A 26 -4.897 -15.439 3.539 1.00 0.00 O ATOM 370 CB SER A 26 -3.649 -15.075 1.102 1.00 0.00 C ATOM 371 OG SER A 26 -4.835 -15.638 0.569 1.00 0.00 O ATOM 0 H SER A 26 -3.018 -11.991 1.931 1.00 0.00 H new ATOM 0 HA SER A 26 -4.780 -13.304 1.532 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.988 -14.774 0.289 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.116 -15.826 1.685 1.00 0.00 H new ATOM 0 HG SER A 26 -5.451 -15.855 1.300 1.00 0.00 H new ATOM 377 N VAL A 27 -4.195 -13.465 4.362 1.00 0.00 N ATOM 378 CA VAL A 27 -4.562 -13.778 5.737 1.00 0.00 C ATOM 379 C VAL A 27 -5.700 -12.885 6.220 1.00 0.00 C ATOM 380 O VAL A 27 -6.536 -13.305 7.020 1.00 0.00 O ATOM 381 CB VAL A 27 -3.362 -13.620 6.688 1.00 0.00 C ATOM 382 CG1 VAL A 27 -2.417 -14.804 6.560 1.00 0.00 C ATOM 383 CG2 VAL A 27 -2.632 -12.313 6.416 1.00 0.00 C ATOM 0 H VAL A 27 -3.780 -12.542 4.237 1.00 0.00 H new ATOM 0 HA VAL A 27 -4.890 -14.817 5.747 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.736 -13.594 7.712 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.576 -14.673 7.240 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.948 -15.722 6.812 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -2.049 -14.867 5.536 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.787 -12.219 7.098 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.271 -12.305 5.388 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.315 -11.477 6.567 1.00 0.00 H new ATOM 387 N SER A 28 -5.726 -11.650 5.728 1.00 0.00 N ATOM 388 CA SER A 28 -6.761 -10.697 6.110 1.00 0.00 C ATOM 389 C SER A 28 -7.156 -9.820 4.927 1.00 0.00 C ATOM 390 O SER A 28 -6.762 -10.079 3.790 1.00 0.00 O ATOM 391 CB SER A 28 -6.277 -9.823 7.269 1.00 0.00 C ATOM 392 OG SER A 28 -7.352 -9.459 8.117 1.00 0.00 O ATOM 0 H SER A 28 -5.042 -11.286 5.064 1.00 0.00 H new ATOM 0 HA SER A 28 -7.638 -11.260 6.431 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.523 -10.361 7.843 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.799 -8.925 6.877 1.00 0.00 H new ATOM 0 HG SER A 28 -7.016 -8.902 8.850 1.00 0.00 H new ATOM 398 N SER A 29 -7.938 -8.781 5.202 1.00 0.00 N ATOM 399 CA SER A 29 -8.387 -7.864 4.160 1.00 0.00 C ATOM 400 C SER A 29 -7.895 -6.447 4.433 1.00 0.00 C ATOM 401 O SER A 29 -8.449 -5.738 5.274 1.00 0.00 O ATOM 402 CB SER A 29 -9.914 -7.877 4.064 1.00 0.00 C ATOM 403 OG SER A 29 -10.372 -9.030 3.379 1.00 0.00 O ATOM 0 H SER A 29 -8.274 -8.553 6.138 1.00 0.00 H new ATOM 0 HA SER A 29 -7.967 -8.198 3.211 1.00 0.00 H new ATOM 0 HB2 SER A 29 -10.345 -7.850 5.065 1.00 0.00 H new ATOM 0 HB3 SER A 29 -10.257 -6.982 3.545 1.00 0.00 H new ATOM 0 HG SER A 29 -11.351 -9.016 3.332 1.00 0.00 H new ATOM 409 N HIS A 30 -6.852 -6.039 3.717 1.00 0.00 N ATOM 410 CA HIS A 30 -6.285 -4.706 3.882 1.00 0.00 C ATOM 411 C HIS A 30 -6.353 -3.921 2.576 1.00 0.00 C ATOM 412 O HIS A 30 -6.562 -4.493 1.506 1.00 0.00 O ATOM 413 CB HIS A 30 -4.834 -4.801 4.358 1.00 0.00 C ATOM 414 CG HIS A 30 -4.701 -4.990 5.837 1.00 0.00 C ATOM 415 ND1 HIS A 30 -3.483 -5.063 6.480 1.00 0.00 N ATOM 416 CD2 HIS A 30 -5.642 -5.121 6.802 1.00 0.00 C ATOM 417 CE1 HIS A 30 -3.681 -5.232 7.776 1.00 0.00 C ATOM 418 NE2 HIS A 30 -4.982 -5.269 7.997 1.00 0.00 N ATOM 0 H HIS A 30 -6.382 -6.613 3.017 1.00 0.00 H new ATOM 0 HA HIS A 30 -6.873 -4.179 4.634 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -4.347 -5.632 3.848 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.304 -3.894 4.067 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -6.712 -5.111 6.658 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -2.910 -5.324 8.526 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -5.425 -5.388 8.908 1.00 0.00 H new ATOM 427 N TYR A 31 -6.176 -2.607 2.671 1.00 0.00 N ATOM 428 CA TYR A 31 -6.217 -1.743 1.497 1.00 0.00 C ATOM 429 C TYR A 31 -5.460 -0.444 1.749 1.00 0.00 C ATOM 430 O TYR A 31 -5.238 -0.056 2.897 1.00 0.00 O ATOM 431 CB TYR A 31 -7.666 -1.437 1.115 1.00 0.00 C ATOM 432 CG TYR A 31 -8.472 -2.665 0.756 1.00 0.00 C ATOM 433 CD1 TYR A 31 -8.199 -3.386 -0.400 1.00 0.00 C ATOM 434 CD2 TYR A 31 -9.506 -3.104 1.574 1.00 0.00 C ATOM 435 CE1 TYR A 31 -8.933 -4.509 -0.731 1.00 0.00 C ATOM 436 CE2 TYR A 31 -10.244 -4.226 1.250 1.00 0.00 C ATOM 437 CZ TYR A 31 -9.954 -4.925 0.097 1.00 0.00 C ATOM 438 OH TYR A 31 -10.687 -6.042 -0.229 1.00 0.00 O ATOM 0 H TYR A 31 -6.003 -2.117 3.549 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.734 -2.268 0.673 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -8.151 -0.925 1.946 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -7.672 -0.749 0.269 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -7.400 -3.063 -1.051 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -9.736 -2.559 2.478 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -8.708 -5.058 -1.633 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -11.044 -4.554 1.897 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.367 -6.199 0.459 1.00 0.00 H new ATOM 448 N CYS A 32 -5.066 0.225 0.671 1.00 0.00 N ATOM 449 CA CYS A 32 -4.333 1.481 0.775 1.00 0.00 C ATOM 450 C CYS A 32 -5.275 2.673 0.633 1.00 0.00 C ATOM 451 O CYS A 32 -6.316 2.579 -0.017 1.00 0.00 O ATOM 452 CB CYS A 32 -3.239 1.548 -0.292 1.00 0.00 C ATOM 453 SG CYS A 32 -1.650 2.205 0.312 1.00 0.00 S ATOM 0 H CYS A 32 -5.242 -0.082 -0.286 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.870 1.523 1.761 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.077 0.548 -0.694 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.588 2.171 -1.116 1.00 0.00 H new ATOM 458 N THR A 33 -4.902 3.792 1.245 1.00 0.00 N ATOM 459 CA THR A 33 -5.714 5.002 1.186 1.00 0.00 C ATOM 460 C THR A 33 -5.559 5.697 -0.164 1.00 0.00 C ATOM 461 O THR A 33 -6.546 6.072 -0.797 1.00 0.00 O ATOM 462 CB THR A 33 -5.323 5.959 2.312 1.00 0.00 C ATOM 463 OG1 THR A 33 -3.924 6.187 2.314 1.00 0.00 O ATOM 464 CG2 THR A 33 -5.707 5.455 3.687 1.00 0.00 C ATOM 0 H THR A 33 -4.043 3.886 1.787 1.00 0.00 H new ATOM 0 HA THR A 33 -6.758 4.714 1.309 1.00 0.00 H new ATOM 0 HB THR A 33 -5.873 6.879 2.113 1.00 0.00 H new ATOM 0 HG1 THR A 33 -3.694 6.803 3.041 1.00 0.00 H new ATOM 0 HG21 THR A 33 -5.401 6.182 4.439 1.00 0.00 H new ATOM 0 HG22 THR A 33 -6.787 5.316 3.735 1.00 0.00 H new ATOM 0 HG23 THR A 33 -5.210 4.504 3.878 1.00 0.00 H new ATOM 472 N GLY A 34 -4.314 5.864 -0.598 1.00 0.00 N ATOM 473 CA GLY A 34 -4.052 6.513 -1.869 1.00 0.00 C ATOM 474 C GLY A 34 -3.362 7.854 -1.707 1.00 0.00 C ATOM 475 O GLY A 34 -3.473 8.724 -2.571 1.00 0.00 O ATOM 0 H GLY A 34 -3.482 5.561 -0.092 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.432 5.861 -2.485 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -4.993 6.654 -2.401 1.00 0.00 H new ATOM 479 N ARG A 35 -2.649 8.022 -0.598 1.00 0.00 N ATOM 480 CA ARG A 35 -1.939 9.267 -0.326 1.00 0.00 C ATOM 481 C ARG A 35 -0.430 9.048 -0.346 1.00 0.00 C ATOM 482 O ARG A 35 0.329 9.920 -0.768 1.00 0.00 O ATOM 483 CB ARG A 35 -2.366 9.837 1.028 1.00 0.00 C ATOM 484 CG ARG A 35 -3.580 10.747 0.949 1.00 0.00 C ATOM 485 CD ARG A 35 -3.569 11.788 2.056 1.00 0.00 C ATOM 486 NE ARG A 35 -4.230 11.307 3.267 1.00 0.00 N ATOM 487 CZ ARG A 35 -5.551 11.270 3.425 1.00 0.00 C ATOM 488 NH1 ARG A 35 -6.355 11.685 2.454 1.00 0.00 N ATOM 489 NH2 ARG A 35 -6.070 10.817 4.558 1.00 0.00 N ATOM 0 H ARG A 35 -2.547 7.312 0.127 1.00 0.00 H new ATOM 0 HA ARG A 35 -2.195 9.981 -1.109 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.584 9.013 1.707 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -1.533 10.393 1.458 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.600 11.245 -0.020 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.489 10.150 1.019 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.539 12.059 2.288 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.066 12.693 1.707 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.645 10.981 4.036 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.961 12.035 1.580 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.367 11.654 2.581 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -5.457 10.497 5.308 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -7.082 10.788 4.680 1.00 0.00 H new ATOM 503 N SER A 36 -0.002 7.877 0.113 1.00 0.00 N ATOM 504 CA SER A 36 1.417 7.541 0.148 1.00 0.00 C ATOM 505 C SER A 36 1.618 6.030 0.115 1.00 0.00 C ATOM 506 O SER A 36 0.659 5.263 0.205 1.00 0.00 O ATOM 507 CB SER A 36 2.070 8.127 1.401 1.00 0.00 C ATOM 508 OG SER A 36 3.367 7.592 1.598 1.00 0.00 O ATOM 0 H SER A 36 -0.617 7.144 0.466 1.00 0.00 H new ATOM 0 HA SER A 36 1.890 7.972 -0.735 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.131 9.211 1.310 1.00 0.00 H new ATOM 0 HB3 SER A 36 1.449 7.914 2.272 1.00 0.00 H new ATOM 0 HG SER A 36 3.763 7.984 2.404 1.00 0.00 H new ATOM 514 N CYS A 37 2.871 5.607 -0.016 1.00 0.00 N ATOM 515 CA CYS A 37 3.197 4.187 -0.061 1.00 0.00 C ATOM 516 C CYS A 37 3.031 3.546 1.313 1.00 0.00 C ATOM 517 O CYS A 37 2.694 2.368 1.423 1.00 0.00 O ATOM 518 CB CYS A 37 4.630 3.987 -0.560 1.00 0.00 C ATOM 519 SG CYS A 37 4.956 2.326 -1.234 1.00 0.00 S ATOM 0 H CYS A 37 3.677 6.227 -0.093 1.00 0.00 H new ATOM 0 HA CYS A 37 2.507 3.704 -0.753 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.842 4.728 -1.330 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.320 4.176 0.263 1.00 0.00 H new ATOM 524 N GLU A 38 3.269 4.331 2.359 1.00 0.00 N ATOM 525 CA GLU A 38 3.146 3.841 3.727 1.00 0.00 C ATOM 526 C GLU A 38 1.694 3.505 4.055 1.00 0.00 C ATOM 527 O GLU A 38 0.972 4.321 4.626 1.00 0.00 O ATOM 528 CB GLU A 38 3.676 4.882 4.714 1.00 0.00 C ATOM 529 CG GLU A 38 5.187 4.852 4.876 1.00 0.00 C ATOM 530 CD GLU A 38 5.624 5.061 6.313 1.00 0.00 C ATOM 531 OE1 GLU A 38 5.017 4.445 7.213 1.00 0.00 O ATOM 532 OE2 GLU A 38 6.573 5.841 6.537 1.00 0.00 O ATOM 0 H GLU A 38 3.548 5.309 2.285 1.00 0.00 H new ATOM 0 HA GLU A 38 3.740 2.932 3.816 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.374 5.875 4.379 1.00 0.00 H new ATOM 0 HB3 GLU A 38 3.211 4.718 5.686 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.568 3.895 4.520 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.631 5.625 4.249 1.00 0.00 H new ATOM 539 N CYS A 39 1.275 2.298 3.689 1.00 0.00 N ATOM 540 CA CYS A 39 -0.091 1.853 3.945 1.00 0.00 C ATOM 541 C CYS A 39 -0.395 1.860 5.441 1.00 0.00 C ATOM 542 O CYS A 39 0.497 1.656 6.265 1.00 0.00 O ATOM 543 CB CYS A 39 -0.307 0.450 3.375 1.00 0.00 C ATOM 544 SG CYS A 39 0.709 -0.838 4.166 1.00 0.00 S ATOM 0 H CYS A 39 1.861 1.611 3.215 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.771 2.547 3.452 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.359 0.184 3.481 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.088 0.466 2.307 1.00 0.00 H new ATOM 549 N PRO A 40 -1.665 2.096 5.813 1.00 0.00 N ATOM 550 CA PRO A 40 -2.083 2.128 7.218 1.00 0.00 C ATOM 551 C PRO A 40 -2.055 0.746 7.862 1.00 0.00 C ATOM 552 O PRO A 40 -1.798 -0.256 7.194 1.00 0.00 O ATOM 553 CB PRO A 40 -3.518 2.657 7.150 1.00 0.00 C ATOM 554 CG PRO A 40 -3.996 2.280 5.791 1.00 0.00 C ATOM 555 CD PRO A 40 -2.791 2.349 4.894 1.00 0.00 C ATOM 0 HA PRO A 40 -1.418 2.740 7.827 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -4.141 2.213 7.926 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.549 3.737 7.295 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -4.425 1.278 5.792 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -4.776 2.960 5.449 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -2.837 1.603 4.101 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.705 3.322 4.411 1.00 0.00 H new ATOM 563 N SER A 41 -2.320 0.700 9.163 1.00 0.00 N ATOM 564 CA SER A 41 -2.325 -0.560 9.898 1.00 0.00 C ATOM 565 C SER A 41 -3.709 -0.853 10.467 1.00 0.00 C ATOM 566 O SER A 41 -3.839 -1.466 11.526 1.00 0.00 O ATOM 567 CB SER A 41 -1.295 -0.519 11.029 1.00 0.00 C ATOM 568 OG SER A 41 -0.026 -0.962 10.580 1.00 0.00 O ATOM 0 H SER A 41 -2.534 1.520 9.730 1.00 0.00 H new ATOM 0 HA SER A 41 -2.061 -1.357 9.203 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.213 0.497 11.414 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.632 -1.146 11.854 1.00 0.00 H new ATOM 0 HG SER A 41 0.614 -0.925 11.321 1.00 0.00 H new ATOM 574 N TYR A 42 -4.741 -0.410 9.756 1.00 0.00 N ATOM 575 CA TYR A 42 -6.117 -0.624 10.190 1.00 0.00 C ATOM 576 C TYR A 42 -6.880 -1.479 9.180 1.00 0.00 C ATOM 577 O TYR A 42 -6.591 -1.447 7.983 1.00 0.00 O ATOM 578 CB TYR A 42 -6.829 0.717 10.380 1.00 0.00 C ATOM 579 CG TYR A 42 -6.724 1.264 11.786 1.00 0.00 C ATOM 580 CD1 TYR A 42 -5.498 1.332 12.436 1.00 0.00 C ATOM 581 CD2 TYR A 42 -7.851 1.712 12.463 1.00 0.00 C ATOM 582 CE1 TYR A 42 -5.398 1.831 13.721 1.00 0.00 C ATOM 583 CE2 TYR A 42 -7.760 2.212 13.748 1.00 0.00 C ATOM 584 CZ TYR A 42 -6.531 2.270 14.372 1.00 0.00 C ATOM 585 OH TYR A 42 -6.436 2.768 15.651 1.00 0.00 O ATOM 0 H TYR A 42 -4.651 0.099 8.877 1.00 0.00 H new ATOM 0 HA TYR A 42 -6.093 -1.153 11.143 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -6.409 1.444 9.684 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -7.882 0.600 10.122 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -4.608 0.989 11.929 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -8.815 1.669 11.977 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -4.437 1.877 14.212 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -8.646 2.555 14.261 1.00 0.00 H new ATOM 0 HH TYR A 42 -7.325 3.035 15.965 1.00 0.00 H new ATOM 595 N PRO A 43 -7.869 -2.258 9.651 1.00 0.00 N ATOM 596 CA PRO A 43 -8.674 -3.123 8.782 1.00 0.00 C ATOM 597 C PRO A 43 -9.608 -2.326 7.877 1.00 0.00 C ATOM 598 O PRO A 43 -10.830 -2.442 7.972 1.00 0.00 O ATOM 599 CB PRO A 43 -9.477 -3.970 9.771 1.00 0.00 C ATOM 600 CG PRO A 43 -9.564 -3.135 11.001 1.00 0.00 C ATOM 601 CD PRO A 43 -8.279 -2.356 11.064 1.00 0.00 C ATOM 0 HA PRO A 43 -8.055 -3.710 8.103 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -10.467 -4.203 9.380 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -8.982 -4.920 9.972 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -10.424 -2.467 10.959 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -9.687 -3.757 11.887 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -8.427 -1.372 11.509 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -7.528 -2.868 11.666 1.00 0.00 H new ATOM 609 N GLY A 44 -9.024 -1.517 7.000 1.00 0.00 N ATOM 610 CA GLY A 44 -9.819 -0.712 6.090 1.00 0.00 C ATOM 611 C GLY A 44 -10.561 0.403 6.799 1.00 0.00 C ATOM 612 O GLY A 44 -11.735 0.259 7.139 1.00 0.00 O ATOM 0 H GLY A 44 -8.015 -1.404 6.903 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -9.169 -0.284 5.327 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -10.536 -1.352 5.576 1.00 0.00 H new ATOM 616 N ASN A 45 -9.874 1.519 7.023 1.00 0.00 N ATOM 617 CA ASN A 45 -10.475 2.664 7.697 1.00 0.00 C ATOM 618 C ASN A 45 -9.586 3.897 7.571 1.00 0.00 C ATOM 619 O ASN A 45 -8.638 4.072 8.337 1.00 0.00 O ATOM 620 CB ASN A 45 -10.718 2.344 9.173 1.00 0.00 C ATOM 621 CG ASN A 45 -12.092 1.753 9.417 1.00 0.00 C ATOM 622 OD1 ASN A 45 -12.225 0.570 9.731 1.00 0.00 O ATOM 623 ND2 ASN A 45 -13.125 2.575 9.274 1.00 0.00 N ATOM 0 H ASN A 45 -8.901 1.654 6.748 1.00 0.00 H new ATOM 0 HA ASN A 45 -11.430 2.877 7.217 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -9.958 1.645 9.520 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -10.607 3.254 9.762 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -14.074 2.233 9.426 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -12.970 3.549 9.013 1.00 0.00 H new ATOM 630 N GLY A 46 -9.899 4.750 6.601 1.00 0.00 N ATOM 631 CA GLY A 46 -9.119 5.956 6.393 1.00 0.00 C ATOM 632 C GLY A 46 -9.564 7.096 7.287 1.00 0.00 C ATOM 633 O GLY A 46 -9.927 8.164 6.751 1.00 0.00 O ATOM 634 OXT GLY A 46 -9.551 6.921 8.524 1.00 0.00 O ATOM 0 H GLY A 46 -10.679 4.628 5.955 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -8.067 5.741 6.580 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -9.201 6.263 5.350 1.00 0.00 H new TER 638 GLY A 46