USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 372 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 36 MET CE :methyl -134:sc= -1.08 (180deg=-1.9!) USER MOD Set 1.2: A 51 ASN : amide:sc= -0.908 K(o=-2,f=-1.1) USER MOD Single : A 2 HIS : no HD1:sc= -0.873 K(o=-0.87,f=-0.23) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot -139:sc= 0.116 USER MOD Single : A 9 ASN : amide:sc= -0.0237 K(o=-0.024,f=-0.57) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ -133:sc= -0.37 (180deg=-2.97!) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -108:sc= -0.867 (180deg=-2.4!) USER MOD Single : A 33 HIS : no HD1:sc= -5.38! C(o=-5.4!,f=-5.6!) USER MOD Single : A 35 ASN : amide:sc= -7.09! C(o=-7.1!,f=-9.4!) USER MOD Single : A 43 HIS : no HE2:sc= -16.2! C(o=-16!,f=-14!) USER MOD Single : A 49 TYR OH : rot -130:sc= -5.27! USER MOD Single : A 50 SER OG : rot 59:sc= -0.616 USER MOD ----------------------------------------------------------------- ATOM 13 N HIS A 2 8.742 -0.939 -3.535 1.00 0.00 N ATOM 14 CA HIS A 2 7.523 -0.907 -4.341 1.00 0.00 C ATOM 15 C HIS A 2 7.166 -2.294 -4.860 1.00 0.00 C ATOM 16 O HIS A 2 7.311 -2.579 -6.049 1.00 0.00 O ATOM 17 CB HIS A 2 7.681 0.064 -5.516 1.00 0.00 C ATOM 18 CG HIS A 2 9.002 -0.037 -6.216 1.00 0.00 C ATOM 19 ND1 HIS A 2 9.489 0.945 -7.052 1.00 0.00 N ATOM 20 CD2 HIS A 2 9.941 -1.013 -6.199 1.00 0.00 C ATOM 21 CE1 HIS A 2 10.669 0.577 -7.521 1.00 0.00 C ATOM 22 NE2 HIS A 2 10.965 -0.606 -7.017 1.00 0.00 N ATOM 0 HA HIS A 2 6.712 -0.562 -3.699 1.00 0.00 H new ATOM 0 HB2 HIS A 2 6.884 -0.121 -6.237 1.00 0.00 H new ATOM 0 HB3 HIS A 2 7.551 1.083 -5.152 1.00 0.00 H new ATOM 0 HD2 HIS A 2 9.893 -1.939 -5.645 1.00 0.00 H new ATOM 0 HE1 HIS A 2 11.285 1.147 -8.200 1.00 0.00 H new ATOM 0 HE2 HIS A 2 11.818 -1.133 -7.205 1.00 0.00 H new ATOM 31 N MET A 3 6.695 -3.155 -3.964 1.00 0.00 N ATOM 32 CA MET A 3 6.317 -4.516 -4.356 1.00 0.00 C ATOM 33 C MET A 3 5.594 -5.277 -3.239 1.00 0.00 C ATOM 34 O MET A 3 6.227 -5.769 -2.306 1.00 0.00 O ATOM 35 CB MET A 3 7.558 -5.299 -4.787 1.00 0.00 C ATOM 36 CG MET A 3 7.241 -6.658 -5.388 1.00 0.00 C ATOM 37 SD MET A 3 6.778 -6.556 -7.128 1.00 0.00 S ATOM 38 CE MET A 3 8.245 -7.226 -7.909 1.00 0.00 C ATOM 0 H MET A 3 6.566 -2.943 -2.975 1.00 0.00 H new ATOM 0 HA MET A 3 5.620 -4.423 -5.189 1.00 0.00 H new ATOM 0 HB2 MET A 3 8.114 -4.710 -5.516 1.00 0.00 H new ATOM 0 HB3 MET A 3 8.209 -5.436 -3.924 1.00 0.00 H new ATOM 0 HG2 MET A 3 8.110 -7.308 -5.285 1.00 0.00 H new ATOM 0 HG3 MET A 3 6.429 -7.119 -4.826 1.00 0.00 H new ATOM 0 HE1 MET A 3 8.112 -7.229 -8.991 1.00 0.00 H new ATOM 0 HE2 MET A 3 9.107 -6.612 -7.651 1.00 0.00 H new ATOM 0 HE3 MET A 3 8.409 -8.246 -7.561 1.00 0.00 H new ATOM 48 N ASP A 4 4.270 -5.400 -3.361 1.00 0.00 N ATOM 49 CA ASP A 4 3.469 -6.137 -2.377 1.00 0.00 C ATOM 50 C ASP A 4 1.978 -6.127 -2.730 1.00 0.00 C ATOM 51 O ASP A 4 1.126 -6.172 -1.844 1.00 0.00 O ATOM 52 CB ASP A 4 3.672 -5.573 -0.966 1.00 0.00 C ATOM 53 CG ASP A 4 3.353 -6.591 0.111 1.00 0.00 C ATOM 54 OD1 ASP A 4 2.159 -6.746 0.446 1.00 0.00 O ATOM 55 OD2 ASP A 4 4.295 -7.234 0.618 1.00 0.00 O ATOM 0 H ASP A 4 3.730 -5.001 -4.129 1.00 0.00 H new ATOM 0 HA ASP A 4 3.816 -7.170 -2.400 1.00 0.00 H new ATOM 0 HB2 ASP A 4 4.704 -5.241 -0.855 1.00 0.00 H new ATOM 0 HB3 ASP A 4 3.039 -4.696 -0.833 1.00 0.00 H new ATOM 60 N CYS A 5 1.668 -6.078 -4.025 1.00 0.00 N ATOM 61 CA CYS A 5 0.277 -6.073 -4.481 1.00 0.00 C ATOM 62 C CYS A 5 -0.225 -7.504 -4.637 1.00 0.00 C ATOM 63 O CYS A 5 0.543 -8.450 -4.467 1.00 0.00 O ATOM 64 CB CYS A 5 0.159 -5.328 -5.814 1.00 0.00 C ATOM 65 SG CYS A 5 -1.492 -4.628 -6.144 1.00 0.00 S ATOM 0 H CYS A 5 2.358 -6.041 -4.775 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.334 -5.561 -3.738 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.892 -4.521 -5.831 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.418 -6.012 -6.622 1.00 0.00 H new ATOM 70 N THR A 6 -1.510 -7.671 -4.961 1.00 0.00 N ATOM 71 CA THR A 6 -2.065 -9.007 -5.135 1.00 0.00 C ATOM 72 C THR A 6 -1.342 -9.713 -6.301 1.00 0.00 C ATOM 73 O THR A 6 -0.116 -9.806 -6.278 1.00 0.00 O ATOM 74 CB THR A 6 -3.576 -8.933 -5.382 1.00 0.00 C ATOM 75 OG1 THR A 6 -4.090 -10.206 -5.729 1.00 0.00 O ATOM 76 CG2 THR A 6 -3.956 -7.967 -6.483 1.00 0.00 C ATOM 0 H THR A 6 -2.173 -6.909 -5.105 1.00 0.00 H new ATOM 0 HA THR A 6 -1.909 -9.586 -4.225 1.00 0.00 H new ATOM 0 HB THR A 6 -4.005 -8.577 -4.445 1.00 0.00 H new ATOM 0 HG1 THR A 6 -4.747 -10.108 -6.449 1.00 0.00 H new ATOM 0 HG21 THR A 6 -5.039 -7.963 -6.606 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.617 -6.965 -6.221 1.00 0.00 H new ATOM 0 HG23 THR A 6 -3.486 -8.276 -7.417 1.00 0.00 H new ATOM 84 N GLU A 7 -2.064 -10.203 -7.336 1.00 0.00 N ATOM 85 CA GLU A 7 -1.392 -10.858 -8.454 1.00 0.00 C ATOM 86 C GLU A 7 -2.387 -11.357 -9.504 1.00 0.00 C ATOM 87 O GLU A 7 -2.094 -12.288 -10.254 1.00 0.00 O ATOM 88 CB GLU A 7 -0.503 -12.006 -7.938 1.00 0.00 C ATOM 89 CG GLU A 7 -1.144 -13.388 -7.980 1.00 0.00 C ATOM 90 CD GLU A 7 -0.593 -14.253 -9.098 1.00 0.00 C ATOM 91 OE1 GLU A 7 0.627 -14.519 -9.096 1.00 0.00 O ATOM 92 OE2 GLU A 7 -1.382 -14.663 -9.975 1.00 0.00 O ATOM 0 H GLU A 7 -3.080 -10.154 -7.410 1.00 0.00 H new ATOM 0 HA GLU A 7 -0.759 -10.120 -8.946 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.413 -12.029 -8.528 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.214 -11.787 -6.910 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.983 -13.888 -7.025 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.221 -13.281 -8.106 1.00 0.00 H new ATOM 99 N PHE A 8 -3.564 -10.739 -9.557 1.00 0.00 N ATOM 100 CA PHE A 8 -4.586 -11.139 -10.520 1.00 0.00 C ATOM 101 C PHE A 8 -5.352 -9.929 -11.048 1.00 0.00 C ATOM 102 O PHE A 8 -4.931 -8.787 -10.870 1.00 0.00 O ATOM 103 CB PHE A 8 -5.567 -12.124 -9.877 1.00 0.00 C ATOM 104 CG PHE A 8 -4.909 -13.175 -9.030 1.00 0.00 C ATOM 105 CD1 PHE A 8 -4.385 -14.319 -9.608 1.00 0.00 C ATOM 106 CD2 PHE A 8 -4.823 -13.022 -7.655 1.00 0.00 C ATOM 107 CE1 PHE A 8 -3.784 -15.292 -8.831 1.00 0.00 C ATOM 108 CE2 PHE A 8 -4.225 -13.992 -6.873 1.00 0.00 C ATOM 109 CZ PHE A 8 -3.706 -15.128 -7.462 1.00 0.00 C ATOM 0 H PHE A 8 -3.833 -9.965 -8.949 1.00 0.00 H new ATOM 0 HA PHE A 8 -4.081 -11.622 -11.357 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -6.275 -11.567 -9.263 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -6.143 -12.613 -10.663 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -4.446 -14.453 -10.678 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -5.228 -12.135 -7.190 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -3.376 -16.179 -9.294 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.164 -13.862 -5.803 1.00 0.00 H new ATOM 0 HZ PHE A 8 -3.239 -15.888 -6.852 1.00 0.00 H new ATOM 119 N ASN A 9 -6.486 -10.195 -11.692 1.00 0.00 N ATOM 120 CA ASN A 9 -7.322 -9.138 -12.239 1.00 0.00 C ATOM 121 C ASN A 9 -7.979 -8.338 -11.116 1.00 0.00 C ATOM 122 O ASN A 9 -7.884 -7.112 -11.085 1.00 0.00 O ATOM 123 CB ASN A 9 -8.397 -9.729 -13.153 1.00 0.00 C ATOM 124 CG ASN A 9 -7.854 -10.110 -14.516 1.00 0.00 C ATOM 125 OD1 ASN A 9 -7.089 -9.362 -15.124 1.00 0.00 O ATOM 126 ND2 ASN A 9 -8.248 -11.281 -15.003 1.00 0.00 N ATOM 0 H ASN A 9 -6.845 -11.137 -11.846 1.00 0.00 H new ATOM 0 HA ASN A 9 -6.689 -8.469 -12.822 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -8.829 -10.610 -12.678 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.203 -9.006 -13.276 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -7.915 -11.592 -15.916 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -8.884 -11.870 -14.464 1.00 0.00 H new ATOM 133 N PRO A 10 -8.657 -9.021 -10.172 1.00 0.00 N ATOM 134 CA PRO A 10 -9.320 -8.350 -9.051 1.00 0.00 C ATOM 135 C PRO A 10 -8.322 -7.700 -8.097 1.00 0.00 C ATOM 136 O PRO A 10 -8.118 -8.171 -6.979 1.00 0.00 O ATOM 137 CB PRO A 10 -10.083 -9.477 -8.349 1.00 0.00 C ATOM 138 CG PRO A 10 -9.368 -10.724 -8.735 1.00 0.00 C ATOM 139 CD PRO A 10 -8.828 -10.487 -10.117 1.00 0.00 C ATOM 0 HA PRO A 10 -9.964 -7.537 -9.388 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.082 -9.340 -7.268 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -11.125 -9.505 -8.666 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -8.562 -10.943 -8.035 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -10.043 -11.580 -8.722 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -7.883 -11.008 -10.274 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -9.518 -10.840 -10.884 1.00 0.00 H new ATOM 147 N LEU A 11 -7.710 -6.611 -8.552 1.00 0.00 N ATOM 148 CA LEU A 11 -6.736 -5.876 -7.750 1.00 0.00 C ATOM 149 C LEU A 11 -7.324 -5.478 -6.413 1.00 0.00 C ATOM 150 O LEU A 11 -8.403 -5.934 -6.051 1.00 0.00 O ATOM 151 CB LEU A 11 -6.237 -4.637 -8.510 1.00 0.00 C ATOM 152 CG LEU A 11 -7.307 -3.801 -9.232 1.00 0.00 C ATOM 153 CD1 LEU A 11 -7.505 -4.298 -10.657 1.00 0.00 C ATOM 154 CD2 LEU A 11 -8.627 -3.809 -8.471 1.00 0.00 C ATOM 0 H LEU A 11 -7.873 -6.215 -9.478 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.887 -6.533 -7.563 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.717 -3.990 -7.804 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.502 -4.961 -9.247 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.953 -2.771 -9.271 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.266 -3.694 -11.151 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.566 -4.217 -11.204 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.825 -5.340 -10.638 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -9.361 -3.209 -9.009 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -8.990 -4.833 -8.383 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -8.476 -3.391 -7.476 1.00 0.00 H new ATOM 166 N CYS A 12 -6.585 -4.639 -5.689 1.00 0.00 N ATOM 167 CA CYS A 12 -6.973 -4.161 -4.363 1.00 0.00 C ATOM 168 C CYS A 12 -8.459 -4.355 -4.085 1.00 0.00 C ATOM 169 O CYS A 12 -9.224 -3.403 -3.938 1.00 0.00 O ATOM 170 CB CYS A 12 -6.602 -2.692 -4.230 1.00 0.00 C ATOM 171 SG CYS A 12 -7.627 -1.561 -5.235 1.00 0.00 S ATOM 0 H CYS A 12 -5.691 -4.268 -6.010 1.00 0.00 H new ATOM 0 HA CYS A 12 -6.433 -4.754 -3.625 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.684 -2.403 -3.182 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.557 -2.566 -4.515 1.00 0.00 H new ATOM 176 N ARG A 13 -8.843 -5.614 -4.012 1.00 0.00 N ATOM 177 CA ARG A 13 -10.229 -5.991 -3.754 1.00 0.00 C ATOM 178 C ARG A 13 -10.558 -5.902 -2.266 1.00 0.00 C ATOM 179 O ARG A 13 -11.399 -6.647 -1.761 1.00 0.00 O ATOM 180 CB ARG A 13 -10.496 -7.409 -4.266 1.00 0.00 C ATOM 181 CG ARG A 13 -11.491 -7.463 -5.412 1.00 0.00 C ATOM 182 CD ARG A 13 -12.873 -7.003 -4.973 1.00 0.00 C ATOM 183 NE ARG A 13 -13.033 -5.555 -5.096 1.00 0.00 N ATOM 184 CZ ARG A 13 -13.991 -4.860 -4.489 1.00 0.00 C ATOM 185 NH1 ARG A 13 -14.883 -5.475 -3.720 1.00 0.00 N ATOM 186 NH2 ARG A 13 -14.062 -3.546 -4.651 1.00 0.00 N ATOM 0 H ARG A 13 -8.210 -6.406 -4.129 1.00 0.00 H new ATOM 0 HA ARG A 13 -10.872 -5.291 -4.287 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -9.555 -7.852 -4.591 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -10.868 -8.020 -3.443 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -11.140 -6.834 -6.230 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -11.550 -8.481 -5.796 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -13.630 -7.504 -5.576 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -13.042 -7.300 -3.938 1.00 0.00 H new ATOM 0 HE ARG A 13 -12.370 -5.047 -5.682 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -14.836 -6.486 -3.592 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -15.615 -4.936 -3.257 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -13.382 -3.067 -5.241 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -14.797 -3.014 -4.185 1.00 0.00 H new ATOM 200 N CYS A 14 -9.898 -4.982 -1.572 1.00 0.00 N ATOM 201 CA CYS A 14 -10.113 -4.782 -0.165 1.00 0.00 C ATOM 202 C CYS A 14 -10.551 -3.351 0.089 1.00 0.00 C ATOM 203 O CYS A 14 -10.803 -2.581 -0.837 1.00 0.00 O ATOM 204 CB CYS A 14 -8.830 -5.119 0.611 1.00 0.00 C ATOM 205 SG CYS A 14 -7.682 -3.720 0.871 1.00 0.00 S ATOM 0 H CYS A 14 -9.201 -4.359 -1.980 1.00 0.00 H new ATOM 0 HA CYS A 14 -10.904 -5.446 0.184 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -9.109 -5.524 1.584 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.300 -5.908 0.078 1.00 0.00 H new ATOM 210 N ASN A 15 -10.632 -3.018 1.349 1.00 0.00 N ATOM 211 CA ASN A 15 -11.036 -1.683 1.773 1.00 0.00 C ATOM 212 C ASN A 15 -10.606 -1.411 3.202 1.00 0.00 C ATOM 213 O ASN A 15 -9.967 -0.402 3.472 1.00 0.00 O ATOM 214 CB ASN A 15 -12.550 -1.522 1.671 1.00 0.00 C ATOM 215 CG ASN A 15 -12.956 -0.410 0.726 1.00 0.00 C ATOM 216 OD1 ASN A 15 -13.370 -0.660 -0.406 1.00 0.00 O ATOM 217 ND2 ASN A 15 -12.838 0.830 1.187 1.00 0.00 N ATOM 0 H ASN A 15 -10.423 -3.655 2.118 1.00 0.00 H new ATOM 0 HA ASN A 15 -10.547 -0.968 1.111 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -12.989 -2.460 1.332 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -12.957 -1.319 2.661 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -13.095 1.620 0.596 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -12.490 0.992 2.132 1.00 0.00 H new ATOM 224 N LYS A 16 -10.993 -2.322 4.101 1.00 0.00 N ATOM 225 CA LYS A 16 -10.701 -2.240 5.540 1.00 0.00 C ATOM 226 C LYS A 16 -9.538 -1.305 5.850 1.00 0.00 C ATOM 227 O LYS A 16 -8.538 -1.707 6.447 1.00 0.00 O ATOM 228 CB LYS A 16 -10.402 -3.636 6.091 1.00 0.00 C ATOM 229 CG LYS A 16 -10.143 -3.659 7.589 1.00 0.00 C ATOM 230 CD LYS A 16 -8.699 -4.024 7.904 1.00 0.00 C ATOM 231 CE LYS A 16 -8.609 -4.978 9.084 1.00 0.00 C ATOM 232 NZ LYS A 16 -7.210 -5.123 9.576 1.00 0.00 N ATOM 0 H LYS A 16 -11.528 -3.153 3.847 1.00 0.00 H new ATOM 0 HA LYS A 16 -11.586 -1.827 6.024 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -11.242 -4.293 5.866 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -9.532 -4.042 5.575 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.372 -2.681 8.013 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -10.812 -4.377 8.063 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.239 -4.483 7.028 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.133 -3.118 8.123 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.243 -4.615 9.893 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.994 -5.955 8.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.992 -6.131 9.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.553 -4.716 8.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.107 -4.623 10.482 1.00 0.00 H new ATOM 246 N MET A 17 -9.678 -0.058 5.433 1.00 0.00 N ATOM 247 CA MET A 17 -8.639 0.943 5.654 1.00 0.00 C ATOM 248 C MET A 17 -8.590 1.381 7.105 1.00 0.00 C ATOM 249 O MET A 17 -8.839 2.540 7.440 1.00 0.00 O ATOM 250 CB MET A 17 -8.846 2.149 4.766 1.00 0.00 C ATOM 251 CG MET A 17 -10.282 2.649 4.719 1.00 0.00 C ATOM 252 SD MET A 17 -10.448 4.350 5.297 1.00 0.00 S ATOM 253 CE MET A 17 -10.741 5.208 3.751 1.00 0.00 C ATOM 0 H MET A 17 -10.500 0.289 4.939 1.00 0.00 H new ATOM 0 HA MET A 17 -7.687 0.476 5.400 1.00 0.00 H new ATOM 0 HB2 MET A 17 -8.203 2.957 5.114 1.00 0.00 H new ATOM 0 HB3 MET A 17 -8.526 1.900 3.754 1.00 0.00 H new ATOM 0 HG2 MET A 17 -10.653 2.580 3.696 1.00 0.00 H new ATOM 0 HG3 MET A 17 -10.909 1.999 5.330 1.00 0.00 H new ATOM 0 HE1 MET A 17 -10.864 6.274 3.944 1.00 0.00 H new ATOM 0 HE2 MET A 17 -9.893 5.056 3.084 1.00 0.00 H new ATOM 0 HE3 MET A 17 -11.645 4.817 3.284 1.00 0.00 H new ATOM 263 N LEU A 18 -8.259 0.435 7.950 1.00 0.00 N ATOM 264 CA LEU A 18 -8.154 0.667 9.379 1.00 0.00 C ATOM 265 C LEU A 18 -7.547 -0.544 10.079 1.00 0.00 C ATOM 266 O LEU A 18 -8.200 -1.187 10.902 1.00 0.00 O ATOM 267 CB LEU A 18 -9.531 0.976 9.955 1.00 0.00 C ATOM 268 CG LEU A 18 -10.650 0.037 9.497 1.00 0.00 C ATOM 269 CD1 LEU A 18 -10.941 -1.010 10.562 1.00 0.00 C ATOM 270 CD2 LEU A 18 -11.907 0.827 9.166 1.00 0.00 C ATOM 0 H LEU A 18 -8.053 -0.524 7.669 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.498 1.521 9.547 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -9.470 0.940 11.043 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -9.801 1.997 9.685 1.00 0.00 H new ATOM 0 HG LEU A 18 -10.319 -0.477 8.594 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -11.739 -1.668 10.217 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -10.042 -1.598 10.750 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -11.250 -0.516 11.483 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -12.692 0.143 8.842 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -12.240 1.369 10.051 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -11.691 1.536 8.367 1.00 0.00 H new ATOM 282 N GLY A 19 -6.302 -0.860 9.744 1.00 0.00 N ATOM 283 CA GLY A 19 -5.650 -2.003 10.355 1.00 0.00 C ATOM 284 C GLY A 19 -4.138 -1.968 10.242 1.00 0.00 C ATOM 285 O GLY A 19 -3.450 -1.565 11.180 1.00 0.00 O ATOM 0 H GLY A 19 -5.736 -0.350 9.066 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.927 -2.049 11.408 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -6.020 -2.915 9.888 1.00 0.00 H new ATOM 289 N ASP A 20 -3.618 -2.408 9.100 1.00 0.00 N ATOM 290 CA ASP A 20 -2.180 -2.443 8.881 1.00 0.00 C ATOM 291 C ASP A 20 -1.596 -1.040 8.769 1.00 0.00 C ATOM 292 O ASP A 20 -2.323 -0.048 8.728 1.00 0.00 O ATOM 293 CB ASP A 20 -1.845 -3.237 7.620 1.00 0.00 C ATOM 294 CG ASP A 20 -2.784 -4.409 7.390 1.00 0.00 C ATOM 295 OD1 ASP A 20 -3.180 -5.055 8.384 1.00 0.00 O ATOM 296 OD2 ASP A 20 -3.122 -4.678 6.219 1.00 0.00 O ATOM 0 H ASP A 20 -4.173 -2.745 8.313 1.00 0.00 H new ATOM 0 HA ASP A 20 -1.734 -2.934 9.746 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.885 -2.572 6.757 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -0.822 -3.607 7.691 1.00 0.00 H new ATOM 301 N LEU A 21 -0.271 -0.976 8.736 1.00 0.00 N ATOM 302 CA LEU A 21 0.444 0.278 8.645 1.00 0.00 C ATOM 303 C LEU A 21 1.609 0.180 7.658 1.00 0.00 C ATOM 304 O LEU A 21 2.653 -0.397 7.959 1.00 0.00 O ATOM 305 CB LEU A 21 0.933 0.658 10.038 1.00 0.00 C ATOM 306 CG LEU A 21 2.129 -0.134 10.575 1.00 0.00 C ATOM 307 CD1 LEU A 21 2.497 0.340 11.971 1.00 0.00 C ATOM 308 CD2 LEU A 21 1.824 -1.625 10.581 1.00 0.00 C ATOM 0 H LEU A 21 0.334 -1.797 8.772 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.224 1.053 8.268 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.198 1.715 10.031 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.104 0.541 10.736 1.00 0.00 H new ATOM 0 HG LEU A 21 2.980 0.039 9.916 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.349 -0.233 12.337 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.758 1.398 11.939 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.648 0.196 12.640 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.685 -2.171 10.966 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.959 -1.817 11.216 1.00 0.00 H new ATOM 0 HD23 LEU A 21 1.608 -1.956 9.565 1.00 0.00 H new ATOM 320 N ILE A 22 1.413 0.739 6.472 1.00 0.00 N ATOM 321 CA ILE A 22 2.429 0.719 5.432 1.00 0.00 C ATOM 322 C ILE A 22 3.162 2.056 5.352 1.00 0.00 C ATOM 323 O ILE A 22 2.613 3.098 5.710 1.00 0.00 O ATOM 324 CB ILE A 22 1.799 0.393 4.059 1.00 0.00 C ATOM 325 CG1 ILE A 22 2.771 0.662 2.922 1.00 0.00 C ATOM 326 CG2 ILE A 22 0.522 1.183 3.845 1.00 0.00 C ATOM 327 CD1 ILE A 22 2.693 2.071 2.374 1.00 0.00 C ATOM 0 H ILE A 22 0.551 1.216 6.206 1.00 0.00 H new ATOM 0 HA ILE A 22 3.147 -0.059 5.691 1.00 0.00 H new ATOM 0 HB ILE A 22 1.559 -0.670 4.060 1.00 0.00 H new ATOM 0 HG12 ILE A 22 3.786 0.473 3.272 1.00 0.00 H new ATOM 0 HG13 ILE A 22 2.576 -0.044 2.114 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.099 0.935 2.871 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -0.196 0.933 4.626 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.743 2.250 3.883 1.00 0.00 H new ATOM 0 HD11 ILE A 22 3.415 2.188 1.566 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.689 2.258 1.993 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.918 2.783 3.168 1.00 0.00 H new ATOM 339 N CYS A 23 4.396 2.018 4.862 1.00 0.00 N ATOM 340 CA CYS A 23 5.198 3.228 4.712 1.00 0.00 C ATOM 341 C CYS A 23 5.530 3.436 3.242 1.00 0.00 C ATOM 342 O CYS A 23 6.533 2.924 2.747 1.00 0.00 O ATOM 343 CB CYS A 23 6.483 3.126 5.536 1.00 0.00 C ATOM 344 SG CYS A 23 7.548 4.602 5.439 1.00 0.00 S ATOM 0 H CYS A 23 4.863 1.163 4.562 1.00 0.00 H new ATOM 0 HA CYS A 23 4.626 4.081 5.077 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.220 2.949 6.579 1.00 0.00 H new ATOM 0 HB3 CYS A 23 7.051 2.259 5.198 1.00 0.00 H new ATOM 349 N ALA A 24 4.660 4.154 2.536 1.00 0.00 N ATOM 350 CA ALA A 24 4.854 4.373 1.109 1.00 0.00 C ATOM 351 C ALA A 24 5.581 5.668 0.796 1.00 0.00 C ATOM 352 O ALA A 24 5.410 6.682 1.466 1.00 0.00 O ATOM 353 CB ALA A 24 3.523 4.337 0.379 1.00 0.00 C ATOM 0 H ALA A 24 3.823 4.589 2.925 1.00 0.00 H new ATOM 0 HA ALA A 24 5.489 3.560 0.759 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.687 4.502 -0.686 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.053 3.365 0.527 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.872 5.118 0.771 1.00 0.00 H new ATOM 359 N VAL A 25 6.387 5.609 -0.254 1.00 0.00 N ATOM 360 CA VAL A 25 7.155 6.745 -0.721 1.00 0.00 C ATOM 361 C VAL A 25 7.121 6.816 -2.242 1.00 0.00 C ATOM 362 O VAL A 25 6.995 5.792 -2.928 1.00 0.00 O ATOM 363 CB VAL A 25 8.612 6.665 -0.236 1.00 0.00 C ATOM 364 CG1 VAL A 25 9.388 5.606 -1.005 1.00 0.00 C ATOM 365 CG2 VAL A 25 9.288 8.024 -0.344 1.00 0.00 C ATOM 0 H VAL A 25 6.525 4.763 -0.807 1.00 0.00 H new ATOM 0 HA VAL A 25 6.704 7.647 -0.309 1.00 0.00 H new ATOM 0 HB VAL A 25 8.604 6.372 0.814 1.00 0.00 H new ATOM 0 HG11 VAL A 25 10.415 5.571 -0.641 1.00 0.00 H new ATOM 0 HG12 VAL A 25 8.918 4.633 -0.859 1.00 0.00 H new ATOM 0 HG13 VAL A 25 9.387 5.854 -2.067 1.00 0.00 H new ATOM 0 HG21 VAL A 25 10.318 7.947 0.004 1.00 0.00 H new ATOM 0 HG22 VAL A 25 9.280 8.353 -1.383 1.00 0.00 H new ATOM 0 HG23 VAL A 25 8.751 8.747 0.270 1.00 0.00 H new ATOM 375 N ILE A 26 7.225 8.031 -2.758 1.00 0.00 N ATOM 376 CA ILE A 26 7.201 8.252 -4.199 1.00 0.00 C ATOM 377 C ILE A 26 8.164 9.362 -4.604 1.00 0.00 C ATOM 378 O ILE A 26 7.786 10.529 -4.696 1.00 0.00 O ATOM 379 CB ILE A 26 5.790 8.605 -4.719 1.00 0.00 C ATOM 380 CG1 ILE A 26 4.849 8.985 -3.565 1.00 0.00 C ATOM 381 CG2 ILE A 26 5.219 7.452 -5.534 1.00 0.00 C ATOM 382 CD1 ILE A 26 4.406 7.814 -2.711 1.00 0.00 C ATOM 0 H ILE A 26 7.327 8.880 -2.202 1.00 0.00 H new ATOM 0 HA ILE A 26 7.511 7.310 -4.651 1.00 0.00 H new ATOM 0 HB ILE A 26 5.877 9.475 -5.370 1.00 0.00 H new ATOM 0 HG12 ILE A 26 5.349 9.715 -2.929 1.00 0.00 H new ATOM 0 HG13 ILE A 26 3.966 9.474 -3.977 1.00 0.00 H new ATOM 0 HG21 ILE A 26 4.225 7.717 -5.893 1.00 0.00 H new ATOM 0 HG22 ILE A 26 5.870 7.250 -6.385 1.00 0.00 H new ATOM 0 HG23 ILE A 26 5.153 6.562 -4.909 1.00 0.00 H new ATOM 0 HD11 ILE A 26 3.745 8.170 -1.921 1.00 0.00 H new ATOM 0 HD12 ILE A 26 3.875 7.092 -3.331 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.279 7.337 -2.266 1.00 0.00 H new ATOM 394 N GLY A 27 9.411 8.980 -4.845 1.00 0.00 N ATOM 395 CA GLY A 27 10.434 9.929 -5.244 1.00 0.00 C ATOM 396 C GLY A 27 10.829 10.852 -4.115 1.00 0.00 C ATOM 397 O GLY A 27 11.995 10.910 -3.721 1.00 0.00 O ATOM 0 H GLY A 27 9.736 8.016 -4.770 1.00 0.00 H new ATOM 0 HA2 GLY A 27 11.313 9.387 -5.593 1.00 0.00 H new ATOM 0 HA3 GLY A 27 10.070 10.521 -6.084 1.00 0.00 H new ATOM 401 N ASP A 28 9.849 11.566 -3.592 1.00 0.00 N ATOM 402 CA ASP A 28 10.070 12.492 -2.493 1.00 0.00 C ATOM 403 C ASP A 28 8.784 12.696 -1.703 1.00 0.00 C ATOM 404 O ASP A 28 8.607 13.718 -1.039 1.00 0.00 O ATOM 405 CB ASP A 28 10.578 13.834 -3.022 1.00 0.00 C ATOM 406 CG ASP A 28 9.713 14.381 -4.139 1.00 0.00 C ATOM 407 OD1 ASP A 28 8.482 14.176 -4.091 1.00 0.00 O ATOM 408 OD2 ASP A 28 10.265 15.015 -5.063 1.00 0.00 O ATOM 0 H ASP A 28 8.882 11.522 -3.914 1.00 0.00 H new ATOM 0 HA ASP A 28 10.824 12.067 -1.831 1.00 0.00 H new ATOM 0 HB2 ASP A 28 10.610 14.555 -2.205 1.00 0.00 H new ATOM 0 HB3 ASP A 28 11.600 13.716 -3.383 1.00 0.00 H new ATOM 413 N ALA A 29 7.885 11.714 -1.771 1.00 0.00 N ATOM 414 CA ALA A 29 6.620 11.794 -1.052 1.00 0.00 C ATOM 415 C ALA A 29 6.433 10.573 -0.166 1.00 0.00 C ATOM 416 O ALA A 29 5.733 9.629 -0.530 1.00 0.00 O ATOM 417 CB ALA A 29 5.460 11.932 -2.028 1.00 0.00 C ATOM 0 H ALA A 29 8.011 10.860 -2.314 1.00 0.00 H new ATOM 0 HA ALA A 29 6.640 12.679 -0.416 1.00 0.00 H new ATOM 0 HB1 ALA A 29 4.523 11.990 -1.474 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.588 12.838 -2.620 1.00 0.00 H new ATOM 0 HB3 ALA A 29 5.437 11.066 -2.690 1.00 0.00 H new ATOM 423 N LYS A 30 7.078 10.594 0.994 1.00 0.00 N ATOM 424 CA LYS A 30 6.997 9.483 1.929 1.00 0.00 C ATOM 425 C LYS A 30 5.880 9.696 2.947 1.00 0.00 C ATOM 426 O LYS A 30 5.961 10.577 3.802 1.00 0.00 O ATOM 427 CB LYS A 30 8.333 9.302 2.653 1.00 0.00 C ATOM 428 CG LYS A 30 8.342 8.135 3.628 1.00 0.00 C ATOM 429 CD LYS A 30 8.633 8.595 5.048 1.00 0.00 C ATOM 430 CE LYS A 30 10.002 9.248 5.151 1.00 0.00 C ATOM 431 NZ LYS A 30 9.914 10.735 5.116 1.00 0.00 N ATOM 0 H LYS A 30 7.662 11.369 1.308 1.00 0.00 H new ATOM 0 HA LYS A 30 6.771 8.582 1.359 1.00 0.00 H new ATOM 0 HB2 LYS A 30 9.120 9.154 1.914 1.00 0.00 H new ATOM 0 HB3 LYS A 30 8.571 10.218 3.193 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.377 7.629 3.599 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.093 7.408 3.319 1.00 0.00 H new ATOM 0 HD2 LYS A 30 7.867 9.301 5.367 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.583 7.743 5.725 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.485 8.935 6.077 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.631 8.902 4.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 10.273 11.083 4.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 8.923 11.027 5.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.485 11.135 5.888 1.00 0.00 H new ATOM 445 N GLU A 31 4.844 8.872 2.850 1.00 0.00 N ATOM 446 CA GLU A 31 3.709 8.948 3.759 1.00 0.00 C ATOM 447 C GLU A 31 3.147 7.555 4.018 1.00 0.00 C ATOM 448 O GLU A 31 3.037 6.743 3.101 1.00 0.00 O ATOM 449 CB GLU A 31 2.617 9.848 3.180 1.00 0.00 C ATOM 450 CG GLU A 31 2.213 9.480 1.762 1.00 0.00 C ATOM 451 CD GLU A 31 2.172 10.680 0.837 1.00 0.00 C ATOM 452 OE1 GLU A 31 1.415 11.630 1.130 1.00 0.00 O ATOM 453 OE2 GLU A 31 2.898 10.672 -0.180 1.00 0.00 O ATOM 0 H GLU A 31 4.767 8.139 2.145 1.00 0.00 H new ATOM 0 HA GLU A 31 4.052 9.375 4.701 1.00 0.00 H new ATOM 0 HB2 GLU A 31 1.738 9.799 3.823 1.00 0.00 H new ATOM 0 HB3 GLU A 31 2.964 10.881 3.193 1.00 0.00 H new ATOM 0 HG2 GLU A 31 2.915 8.746 1.367 1.00 0.00 H new ATOM 0 HG3 GLU A 31 1.232 9.006 1.779 1.00 0.00 H new ATOM 460 N GLU A 32 2.797 7.282 5.269 1.00 0.00 N ATOM 461 CA GLU A 32 2.252 5.978 5.628 1.00 0.00 C ATOM 462 C GLU A 32 0.862 5.791 5.054 1.00 0.00 C ATOM 463 O GLU A 32 0.270 6.718 4.501 1.00 0.00 O ATOM 464 CB GLU A 32 2.184 5.810 7.145 1.00 0.00 C ATOM 465 CG GLU A 32 3.493 5.361 7.772 1.00 0.00 C ATOM 466 CD GLU A 32 3.299 4.253 8.788 1.00 0.00 C ATOM 467 OE1 GLU A 32 2.409 4.388 9.653 1.00 0.00 O ATOM 468 OE2 GLU A 32 4.039 3.248 8.720 1.00 0.00 O ATOM 0 H GLU A 32 2.879 7.939 6.045 1.00 0.00 H new ATOM 0 HA GLU A 32 2.921 5.226 5.209 1.00 0.00 H new ATOM 0 HB2 GLU A 32 1.884 6.757 7.593 1.00 0.00 H new ATOM 0 HB3 GLU A 32 1.408 5.083 7.386 1.00 0.00 H new ATOM 0 HG2 GLU A 32 4.168 5.017 6.989 1.00 0.00 H new ATOM 0 HG3 GLU A 32 3.972 6.213 8.255 1.00 0.00 H new ATOM 475 N HIS A 33 0.344 4.583 5.203 1.00 0.00 N ATOM 476 CA HIS A 33 -0.986 4.261 4.718 1.00 0.00 C ATOM 477 C HIS A 33 -1.528 3.021 5.414 1.00 0.00 C ATOM 478 O HIS A 33 -0.771 2.202 5.931 1.00 0.00 O ATOM 479 CB HIS A 33 -0.970 4.049 3.203 1.00 0.00 C ATOM 480 CG HIS A 33 -2.154 4.646 2.508 1.00 0.00 C ATOM 481 ND1 HIS A 33 -3.385 4.026 2.450 1.00 0.00 N ATOM 482 CD2 HIS A 33 -2.293 5.817 1.843 1.00 0.00 C ATOM 483 CE1 HIS A 33 -4.229 4.791 1.779 1.00 0.00 C ATOM 484 NE2 HIS A 33 -3.591 5.883 1.401 1.00 0.00 N ATOM 0 H HIS A 33 0.827 3.808 5.657 1.00 0.00 H new ATOM 0 HA HIS A 33 -1.641 5.102 4.946 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -0.059 4.484 2.792 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -0.935 2.980 2.993 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -1.525 6.561 1.689 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -5.264 4.562 1.575 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -3.997 6.651 0.867 1.00 0.00 H new ATOM 493 N ARG A 34 -2.844 2.891 5.423 1.00 0.00 N ATOM 494 CA ARG A 34 -3.493 1.748 6.050 1.00 0.00 C ATOM 495 C ARG A 34 -3.841 0.689 5.011 1.00 0.00 C ATOM 496 O ARG A 34 -3.374 -0.448 5.087 1.00 0.00 O ATOM 497 CB ARG A 34 -4.759 2.183 6.781 1.00 0.00 C ATOM 498 CG ARG A 34 -4.586 3.446 7.611 1.00 0.00 C ATOM 499 CD ARG A 34 -3.404 3.335 8.562 1.00 0.00 C ATOM 500 NE ARG A 34 -3.629 2.336 9.603 1.00 0.00 N ATOM 501 CZ ARG A 34 -4.363 2.552 10.693 1.00 0.00 C ATOM 502 NH1 ARG A 34 -4.948 3.728 10.885 1.00 0.00 N ATOM 503 NH2 ARG A 34 -4.511 1.590 11.593 1.00 0.00 N ATOM 0 H ARG A 34 -3.486 3.563 5.003 1.00 0.00 H new ATOM 0 HA ARG A 34 -2.796 1.321 6.771 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -5.551 2.345 6.050 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -5.087 1.373 7.433 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -4.442 4.300 6.949 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -5.496 3.635 8.181 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -2.508 3.075 7.998 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -3.219 4.305 9.024 1.00 0.00 H new ATOM 0 HE ARG A 34 -3.198 1.418 9.489 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -4.836 4.472 10.196 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -5.509 3.888 11.722 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -4.063 0.685 11.450 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -5.073 1.755 12.428 1.00 0.00 H new ATOM 517 N ASN A 35 -4.664 1.068 4.037 1.00 0.00 N ATOM 518 CA ASN A 35 -5.070 0.147 2.985 1.00 0.00 C ATOM 519 C ASN A 35 -3.985 0.021 1.926 1.00 0.00 C ATOM 520 O ASN A 35 -4.141 0.469 0.788 1.00 0.00 O ATOM 521 CB ASN A 35 -6.388 0.594 2.351 1.00 0.00 C ATOM 522 CG ASN A 35 -7.475 -0.456 2.483 1.00 0.00 C ATOM 523 OD1 ASN A 35 -8.264 -0.667 1.562 1.00 0.00 O ATOM 524 ND2 ASN A 35 -7.525 -1.122 3.633 1.00 0.00 N ATOM 0 H ASN A 35 -5.061 2.004 3.956 1.00 0.00 H new ATOM 0 HA ASN A 35 -5.222 -0.833 3.437 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -6.720 1.519 2.822 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -6.225 0.814 1.296 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -8.237 -1.839 3.777 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -6.852 -0.916 4.371 1.00 0.00 H new ATOM 531 N MET A 36 -2.886 -0.607 2.316 1.00 0.00 N ATOM 532 CA MET A 36 -1.764 -0.819 1.420 1.00 0.00 C ATOM 533 C MET A 36 -2.203 -1.563 0.158 1.00 0.00 C ATOM 534 O MET A 36 -1.512 -1.533 -0.860 1.00 0.00 O ATOM 535 CB MET A 36 -0.671 -1.598 2.152 1.00 0.00 C ATOM 536 CG MET A 36 0.508 -1.983 1.273 1.00 0.00 C ATOM 537 SD MET A 36 0.551 -3.746 0.897 1.00 0.00 S ATOM 538 CE MET A 36 0.472 -4.447 2.543 1.00 0.00 C ATOM 0 H MET A 36 -2.749 -0.981 3.255 1.00 0.00 H new ATOM 0 HA MET A 36 -1.371 0.150 1.111 1.00 0.00 H new ATOM 0 HB2 MET A 36 -0.308 -0.998 2.986 1.00 0.00 H new ATOM 0 HB3 MET A 36 -1.106 -2.503 2.576 1.00 0.00 H new ATOM 0 HG2 MET A 36 0.461 -1.418 0.342 1.00 0.00 H new ATOM 0 HG3 MET A 36 1.435 -1.699 1.771 1.00 0.00 H new ATOM 0 HE1 MET A 36 1.217 -5.237 2.638 1.00 0.00 H new ATOM 0 HE2 MET A 36 0.671 -3.669 3.280 1.00 0.00 H new ATOM 0 HE3 MET A 36 -0.521 -4.863 2.714 1.00 0.00 H new ATOM 548 N CYS A 37 -3.360 -2.226 0.226 1.00 0.00 N ATOM 549 CA CYS A 37 -3.879 -2.966 -0.918 1.00 0.00 C ATOM 550 C CYS A 37 -4.411 -2.007 -1.981 1.00 0.00 C ATOM 551 O CYS A 37 -4.048 -2.103 -3.153 1.00 0.00 O ATOM 552 CB CYS A 37 -4.952 -3.979 -0.462 1.00 0.00 C ATOM 553 SG CYS A 37 -6.682 -3.562 -0.889 1.00 0.00 S ATOM 0 H CYS A 37 -3.949 -2.263 1.058 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.066 -3.533 -1.372 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -4.715 -4.950 -0.897 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -4.882 -4.090 0.620 1.00 0.00 H new ATOM 558 N ALA A 38 -5.254 -1.070 -1.565 1.00 0.00 N ATOM 559 CA ALA A 38 -5.815 -0.083 -2.483 1.00 0.00 C ATOM 560 C ALA A 38 -4.729 0.843 -3.013 1.00 0.00 C ATOM 561 O ALA A 38 -4.920 1.539 -4.009 1.00 0.00 O ATOM 562 CB ALA A 38 -6.912 0.719 -1.799 1.00 0.00 C ATOM 0 H ALA A 38 -5.565 -0.972 -0.599 1.00 0.00 H new ATOM 0 HA ALA A 38 -6.251 -0.615 -3.329 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -7.318 1.450 -2.498 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -7.706 0.046 -1.475 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -6.499 1.236 -0.933 1.00 0.00 H new ATOM 568 N LEU A 39 -3.590 0.841 -2.337 1.00 0.00 N ATOM 569 CA LEU A 39 -2.461 1.672 -2.722 1.00 0.00 C ATOM 570 C LEU A 39 -1.691 1.034 -3.865 1.00 0.00 C ATOM 571 O LEU A 39 -1.278 1.707 -4.807 1.00 0.00 O ATOM 572 CB LEU A 39 -1.538 1.834 -1.524 1.00 0.00 C ATOM 573 CG LEU A 39 -1.338 3.270 -1.035 1.00 0.00 C ATOM 574 CD1 LEU A 39 -2.678 3.951 -0.800 1.00 0.00 C ATOM 575 CD2 LEU A 39 -0.501 3.285 0.234 1.00 0.00 C ATOM 0 H LEU A 39 -3.423 0.267 -1.511 1.00 0.00 H new ATOM 0 HA LEU A 39 -2.831 2.643 -3.051 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.933 1.240 -0.700 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.564 1.417 -1.779 1.00 0.00 H new ATOM 0 HG LEU A 39 -0.806 3.825 -1.808 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -2.512 4.971 -0.453 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -3.244 3.972 -1.732 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -3.240 3.398 -0.047 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.367 4.313 0.570 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.008 2.713 1.011 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.473 2.840 0.033 1.00 0.00 H new ATOM 587 N CYS A 40 -1.497 -0.273 -3.762 1.00 0.00 N ATOM 588 CA CYS A 40 -0.766 -1.015 -4.773 1.00 0.00 C ATOM 589 C CYS A 40 -1.528 -1.018 -6.088 1.00 0.00 C ATOM 590 O CYS A 40 -0.934 -0.949 -7.164 1.00 0.00 O ATOM 591 CB CYS A 40 -0.498 -2.446 -4.297 1.00 0.00 C ATOM 592 SG CYS A 40 -1.918 -3.579 -4.460 1.00 0.00 S ATOM 0 H CYS A 40 -1.837 -0.840 -2.986 1.00 0.00 H new ATOM 0 HA CYS A 40 0.193 -0.524 -4.937 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.341 -2.852 -4.863 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.192 -2.416 -3.251 1.00 0.00 H new ATOM 597 N CYS A 41 -2.849 -1.099 -5.996 1.00 0.00 N ATOM 598 CA CYS A 41 -3.688 -1.111 -7.184 1.00 0.00 C ATOM 599 C CYS A 41 -3.814 0.287 -7.779 1.00 0.00 C ATOM 600 O CYS A 41 -3.816 0.463 -8.997 1.00 0.00 O ATOM 601 CB CYS A 41 -5.066 -1.664 -6.833 1.00 0.00 C ATOM 602 SG CYS A 41 -6.270 -0.434 -6.232 1.00 0.00 S ATOM 0 H CYS A 41 -3.359 -1.157 -5.115 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.222 -1.752 -7.932 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.479 -2.151 -7.716 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -4.947 -2.434 -6.071 1.00 0.00 H new ATOM 607 N GLU A 42 -3.941 1.270 -6.900 1.00 0.00 N ATOM 608 CA GLU A 42 -4.095 2.663 -7.316 1.00 0.00 C ATOM 609 C GLU A 42 -2.762 3.309 -7.693 1.00 0.00 C ATOM 610 O GLU A 42 -2.734 4.425 -8.209 1.00 0.00 O ATOM 611 CB GLU A 42 -4.762 3.470 -6.201 1.00 0.00 C ATOM 612 CG GLU A 42 -5.482 4.714 -6.696 1.00 0.00 C ATOM 613 CD GLU A 42 -6.938 4.751 -6.273 1.00 0.00 C ATOM 614 OE1 GLU A 42 -7.244 4.274 -5.160 1.00 0.00 O ATOM 615 OE2 GLU A 42 -7.771 5.256 -7.053 1.00 0.00 O ATOM 0 H GLU A 42 -3.941 1.131 -5.889 1.00 0.00 H new ATOM 0 HA GLU A 42 -4.724 2.666 -8.206 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -5.475 2.832 -5.679 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -4.005 3.764 -5.474 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -4.974 5.600 -6.315 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -5.422 4.756 -7.784 1.00 0.00 H new ATOM 622 N HIS A 43 -1.658 2.618 -7.425 1.00 0.00 N ATOM 623 CA HIS A 43 -0.335 3.154 -7.735 1.00 0.00 C ATOM 624 C HIS A 43 0.320 2.408 -8.896 1.00 0.00 C ATOM 625 O HIS A 43 -0.159 1.355 -9.320 1.00 0.00 O ATOM 626 CB HIS A 43 0.547 3.099 -6.488 1.00 0.00 C ATOM 627 CG HIS A 43 0.137 4.094 -5.448 1.00 0.00 C ATOM 628 ND1 HIS A 43 -0.320 5.358 -5.760 1.00 0.00 N ATOM 629 CD2 HIS A 43 0.100 4.007 -4.097 1.00 0.00 C ATOM 630 CE1 HIS A 43 -0.621 6.003 -4.647 1.00 0.00 C ATOM 631 NE2 HIS A 43 -0.376 5.207 -3.624 1.00 0.00 N ATOM 0 H HIS A 43 -1.652 1.692 -6.997 1.00 0.00 H new ATOM 0 HA HIS A 43 -0.452 4.192 -8.047 1.00 0.00 H new ATOM 0 HB2 HIS A 43 0.506 2.096 -6.062 1.00 0.00 H new ATOM 0 HB3 HIS A 43 1.583 3.282 -6.772 1.00 0.00 H new ATOM 0 HD1 HIS A 43 -0.411 5.736 -6.703 1.00 0.00 H new ATOM 0 HD2 HIS A 43 0.390 3.154 -3.502 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -1.003 7.011 -4.585 1.00 0.00 H new ATOM 640 N PRO A 44 1.429 2.953 -9.426 1.00 0.00 N ATOM 641 CA PRO A 44 2.161 2.352 -10.545 1.00 0.00 C ATOM 642 C PRO A 44 2.892 1.089 -10.116 1.00 0.00 C ATOM 643 O PRO A 44 3.942 1.156 -9.479 1.00 0.00 O ATOM 644 CB PRO A 44 3.165 3.443 -10.959 1.00 0.00 C ATOM 645 CG PRO A 44 2.741 4.676 -10.227 1.00 0.00 C ATOM 646 CD PRO A 44 2.063 4.196 -8.979 1.00 0.00 C ATOM 0 HA PRO A 44 1.499 2.051 -11.357 1.00 0.00 H new ATOM 0 HB2 PRO A 44 4.184 3.160 -10.693 1.00 0.00 H new ATOM 0 HB3 PRO A 44 3.149 3.602 -12.037 1.00 0.00 H new ATOM 0 HG2 PRO A 44 3.599 5.304 -9.989 1.00 0.00 H new ATOM 0 HG3 PRO A 44 2.064 5.278 -10.833 1.00 0.00 H new ATOM 0 HD2 PRO A 44 2.774 4.022 -8.171 1.00 0.00 H new ATOM 0 HD3 PRO A 44 1.332 4.916 -8.611 1.00 0.00 H new ATOM 654 N GLY A 45 2.321 -0.065 -10.448 1.00 0.00 N ATOM 655 CA GLY A 45 2.931 -1.321 -10.059 1.00 0.00 C ATOM 656 C GLY A 45 3.161 -1.387 -8.562 1.00 0.00 C ATOM 657 O GLY A 45 4.008 -2.143 -8.085 1.00 0.00 O ATOM 0 H GLY A 45 1.453 -0.152 -10.976 1.00 0.00 H new ATOM 0 HA2 GLY A 45 2.291 -2.148 -10.367 1.00 0.00 H new ATOM 0 HA3 GLY A 45 3.881 -1.442 -10.580 1.00 0.00 H new ATOM 661 N GLY A 46 2.402 -0.581 -7.821 1.00 0.00 N ATOM 662 CA GLY A 46 2.532 -0.546 -6.380 1.00 0.00 C ATOM 663 C GLY A 46 3.566 0.460 -5.916 1.00 0.00 C ATOM 664 O GLY A 46 4.764 0.250 -6.094 1.00 0.00 O ATOM 0 H GLY A 46 1.696 0.051 -8.200 1.00 0.00 H new ATOM 0 HA2 GLY A 46 1.567 -0.301 -5.937 1.00 0.00 H new ATOM 0 HA3 GLY A 46 2.806 -1.537 -6.019 1.00 0.00 H new ATOM 668 N PHE A 47 3.106 1.556 -5.308 1.00 0.00 N ATOM 669 CA PHE A 47 4.014 2.589 -4.810 1.00 0.00 C ATOM 670 C PHE A 47 5.124 1.950 -3.992 1.00 0.00 C ATOM 671 O PHE A 47 5.037 0.777 -3.632 1.00 0.00 O ATOM 672 CB PHE A 47 3.257 3.611 -3.947 1.00 0.00 C ATOM 673 CG PHE A 47 2.913 4.905 -4.647 1.00 0.00 C ATOM 674 CD1 PHE A 47 3.087 5.054 -6.015 1.00 0.00 C ATOM 675 CD2 PHE A 47 2.409 5.975 -3.924 1.00 0.00 C ATOM 676 CE1 PHE A 47 2.766 6.242 -6.646 1.00 0.00 C ATOM 677 CE2 PHE A 47 2.088 7.166 -4.551 1.00 0.00 C ATOM 678 CZ PHE A 47 2.267 7.298 -5.913 1.00 0.00 C ATOM 0 H PHE A 47 2.117 1.749 -5.150 1.00 0.00 H new ATOM 0 HA PHE A 47 4.445 3.109 -5.665 1.00 0.00 H new ATOM 0 HB2 PHE A 47 2.335 3.152 -3.591 1.00 0.00 H new ATOM 0 HB3 PHE A 47 3.860 3.840 -3.068 1.00 0.00 H new ATOM 0 HD1 PHE A 47 3.478 4.231 -6.595 1.00 0.00 H new ATOM 0 HD2 PHE A 47 2.265 5.878 -2.858 1.00 0.00 H new ATOM 0 HE1 PHE A 47 2.906 6.343 -7.712 1.00 0.00 H new ATOM 0 HE2 PHE A 47 1.698 7.992 -3.975 1.00 0.00 H new ATOM 0 HZ PHE A 47 2.017 8.227 -6.404 1.00 0.00 H new ATOM 688 N GLU A 48 6.162 2.716 -3.694 1.00 0.00 N ATOM 689 CA GLU A 48 7.272 2.186 -2.913 1.00 0.00 C ATOM 690 C GLU A 48 6.931 2.173 -1.445 1.00 0.00 C ATOM 691 O GLU A 48 7.224 3.124 -0.722 1.00 0.00 O ATOM 692 CB GLU A 48 8.525 3.019 -3.113 1.00 0.00 C ATOM 693 CG GLU A 48 9.724 2.502 -2.337 1.00 0.00 C ATOM 694 CD GLU A 48 10.910 2.189 -3.229 1.00 0.00 C ATOM 695 OE1 GLU A 48 10.989 2.764 -4.335 1.00 0.00 O ATOM 696 OE2 GLU A 48 11.759 1.369 -2.821 1.00 0.00 O ATOM 0 H GLU A 48 6.261 3.692 -3.975 1.00 0.00 H new ATOM 0 HA GLU A 48 7.455 1.168 -3.258 1.00 0.00 H new ATOM 0 HB2 GLU A 48 8.771 3.042 -4.175 1.00 0.00 H new ATOM 0 HB3 GLU A 48 8.321 4.046 -2.811 1.00 0.00 H new ATOM 0 HG2 GLU A 48 10.019 3.244 -1.595 1.00 0.00 H new ATOM 0 HG3 GLU A 48 9.438 1.603 -1.792 1.00 0.00 H new ATOM 703 N TYR A 49 6.319 1.097 -0.999 1.00 0.00 N ATOM 704 CA TYR A 49 5.958 0.992 0.390 1.00 0.00 C ATOM 705 C TYR A 49 6.820 -0.008 1.125 1.00 0.00 C ATOM 706 O TYR A 49 7.505 -0.838 0.526 1.00 0.00 O ATOM 707 CB TYR A 49 4.497 0.627 0.554 1.00 0.00 C ATOM 708 CG TYR A 49 4.013 -0.491 -0.318 1.00 0.00 C ATOM 709 CD1 TYR A 49 4.786 -1.618 -0.541 1.00 0.00 C ATOM 710 CD2 TYR A 49 2.764 -0.420 -0.905 1.00 0.00 C ATOM 711 CE1 TYR A 49 4.330 -2.643 -1.332 1.00 0.00 C ATOM 712 CE2 TYR A 49 2.295 -1.438 -1.696 1.00 0.00 C ATOM 713 CZ TYR A 49 3.080 -2.550 -1.911 1.00 0.00 C ATOM 714 OH TYR A 49 2.614 -3.568 -2.707 1.00 0.00 O ATOM 0 H TYR A 49 6.065 0.293 -1.574 1.00 0.00 H new ATOM 0 HA TYR A 49 6.128 1.975 0.829 1.00 0.00 H new ATOM 0 HB2 TYR A 49 4.322 0.355 1.595 1.00 0.00 H new ATOM 0 HB3 TYR A 49 3.894 1.512 0.350 1.00 0.00 H new ATOM 0 HD1 TYR A 49 5.763 -1.692 -0.086 1.00 0.00 H new ATOM 0 HD2 TYR A 49 2.147 0.451 -0.738 1.00 0.00 H new ATOM 0 HE1 TYR A 49 4.944 -3.515 -1.500 1.00 0.00 H new ATOM 0 HE2 TYR A 49 1.316 -1.368 -2.148 1.00 0.00 H new ATOM 0 HH TYR A 49 2.284 -3.197 -3.552 1.00 0.00 H new ATOM 724 N SER A 50 6.757 0.079 2.433 1.00 0.00 N ATOM 725 CA SER A 50 7.492 -0.813 3.301 1.00 0.00 C ATOM 726 C SER A 50 6.665 -1.074 4.537 1.00 0.00 C ATOM 727 O SER A 50 6.577 -0.231 5.430 1.00 0.00 O ATOM 728 CB SER A 50 8.846 -0.223 3.673 1.00 0.00 C ATOM 729 OG SER A 50 8.698 0.965 4.433 1.00 0.00 O ATOM 0 H SER A 50 6.194 0.771 2.927 1.00 0.00 H new ATOM 0 HA SER A 50 7.681 -1.751 2.779 1.00 0.00 H new ATOM 0 HB2 SER A 50 9.419 -0.954 4.244 1.00 0.00 H new ATOM 0 HB3 SER A 50 9.414 -0.010 2.767 1.00 0.00 H new ATOM 0 HG SER A 50 8.196 0.769 5.252 1.00 0.00 H new ATOM 735 N ASN A 51 6.025 -2.231 4.563 1.00 0.00 N ATOM 736 CA ASN A 51 5.164 -2.590 5.675 1.00 0.00 C ATOM 737 C ASN A 51 5.833 -2.285 7.008 1.00 0.00 C ATOM 738 O ASN A 51 7.001 -2.613 7.223 1.00 0.00 O ATOM 739 CB ASN A 51 4.778 -4.060 5.617 1.00 0.00 C ATOM 740 CG ASN A 51 4.198 -4.450 4.273 1.00 0.00 C ATOM 741 OD1 ASN A 51 4.577 -5.466 3.690 1.00 0.00 O ATOM 742 ND2 ASN A 51 3.274 -3.639 3.770 1.00 0.00 N ATOM 0 H ASN A 51 6.086 -2.936 3.828 1.00 0.00 H new ATOM 0 HA ASN A 51 4.259 -1.987 5.592 1.00 0.00 H new ATOM 0 HB2 ASN A 51 5.656 -4.672 5.823 1.00 0.00 H new ATOM 0 HB3 ASN A 51 4.050 -4.273 6.400 1.00 0.00 H new ATOM 0 HD21 ASN A 51 2.849 -3.848 2.867 1.00 0.00 H new ATOM 0 HD22 ASN A 51 2.989 -2.807 4.287 1.00 0.00 H new ATOM 749 N GLY A 52 5.083 -1.654 7.892 1.00 0.00 N ATOM 750 CA GLY A 52 5.611 -1.304 9.200 1.00 0.00 C ATOM 751 C GLY A 52 5.356 0.147 9.565 1.00 0.00 C ATOM 752 O GLY A 52 4.705 0.873 8.812 1.00 0.00 O ATOM 0 H GLY A 52 4.115 -1.375 7.732 1.00 0.00 H new ATOM 0 HA2 GLY A 52 5.160 -1.949 9.954 1.00 0.00 H new ATOM 0 HA3 GLY A 52 6.684 -1.496 9.217 1.00 0.00 H new ATOM 756 N PRO A 53 5.858 0.599 10.727 1.00 0.00 N ATOM 757 CA PRO A 53 5.671 1.981 11.191 1.00 0.00 C ATOM 758 C PRO A 53 6.402 2.996 10.320 1.00 0.00 C ATOM 759 O PRO A 53 7.235 2.635 9.489 1.00 0.00 O ATOM 760 CB PRO A 53 6.264 1.969 12.603 1.00 0.00 C ATOM 761 CG PRO A 53 7.226 0.832 12.603 1.00 0.00 C ATOM 762 CD PRO A 53 6.643 -0.203 11.683 1.00 0.00 C ATOM 0 HA PRO A 53 4.623 2.279 11.154 1.00 0.00 H new ATOM 0 HB2 PRO A 53 6.765 2.910 12.830 1.00 0.00 H new ATOM 0 HB3 PRO A 53 5.489 1.831 13.356 1.00 0.00 H new ATOM 0 HG2 PRO A 53 8.209 1.152 12.257 1.00 0.00 H new ATOM 0 HG3 PRO A 53 7.357 0.431 13.608 1.00 0.00 H new ATOM 0 HD2 PRO A 53 7.420 -0.780 11.182 1.00 0.00 H new ATOM 0 HD3 PRO A 53 6.017 -0.914 12.222 1.00 0.00 H new ATOM 770 N CYS A 54 6.085 4.273 10.522 1.00 0.00 N ATOM 771 CA CYS A 54 6.709 5.351 9.760 1.00 0.00 C ATOM 772 C CYS A 54 6.110 6.703 10.143 1.00 0.00 C ATOM 773 O CYS A 54 6.813 7.712 10.196 1.00 0.00 O ATOM 774 CB CYS A 54 6.545 5.111 8.258 1.00 0.00 C ATOM 775 SG CYS A 54 8.120 4.910 7.362 1.00 0.00 S ATOM 0 H CYS A 54 5.398 4.586 11.208 1.00 0.00 H new ATOM 0 HA CYS A 54 7.772 5.363 10.000 1.00 0.00 H new ATOM 0 HB2 CYS A 54 5.937 4.219 8.107 1.00 0.00 H new ATOM 0 HB3 CYS A 54 5.997 5.947 7.825 1.00 0.00 H new ATOM 780 N GLU A 55 4.806 6.715 10.407 1.00 0.00 N ATOM 781 CA GLU A 55 4.113 7.942 10.785 1.00 0.00 C ATOM 782 C GLU A 55 3.553 7.836 12.200 1.00 0.00 C ATOM 783 O GLU A 55 4.032 6.968 12.961 1.00 0.00 O ATOM 784 CB GLU A 55 2.983 8.239 9.796 1.00 0.00 C ATOM 785 CG GLU A 55 3.356 9.273 8.743 1.00 0.00 C ATOM 786 CD GLU A 55 2.335 10.388 8.629 1.00 0.00 C ATOM 787 OE1 GLU A 55 1.131 10.112 8.814 1.00 0.00 O ATOM 788 OE2 GLU A 55 2.739 11.537 8.356 1.00 0.00 O ATOM 789 OXT GLU A 55 2.642 8.621 12.537 1.00 0.00 O ATOM 0 H GLU A 55 4.209 5.889 10.366 1.00 0.00 H new ATOM 0 HA GLU A 55 4.833 8.760 10.759 1.00 0.00 H new ATOM 0 HB2 GLU A 55 2.693 7.313 9.299 1.00 0.00 H new ATOM 0 HB3 GLU A 55 2.111 8.591 10.347 1.00 0.00 H new ATOM 0 HG2 GLU A 55 4.328 9.700 8.988 1.00 0.00 H new ATOM 0 HG3 GLU A 55 3.459 8.780 7.776 1.00 0.00 H new