USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=8 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 Single : A 2 HIS : no HD1:sc= 0 X(o=0,f=-0.004) USER MOD Single : A 3 MET CE :methyl -175:sc= -1.72! (180deg=-1.77!) USER MOD Single : A 6 THR OG1 : rot -160:sc= 0.683 USER MOD Single : A 9 ASN : amide:sc= -1.39 K(o=-1.4,f=-0.72) USER MOD Single : A 15 ASN : amide:sc= -0.603 X(o=-0.6,f=-0.15) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 MET CE :methyl 162:sc= -0.329 (180deg=-1.2) USER MOD Single : A 30 LYS NZ :NH3+ -111:sc= 0 (180deg=-0.0141) USER MOD Single : A 33 HIS : no HD1:sc= -10.9! C(o=-11!,f=-9.7!) USER MOD Single : A 35 ASN : amide:sc= -0.478 K(o=-0.48,f=-2.2!) USER MOD Single : A 36 MET CE :methyl 128:sc= -0.235 (180deg=-0.837) USER MOD Single : A 43 HIS : no HE2:sc= -7.76! C(o=-7.6!,f=-12!) USER MOD Single : A 49 TYR OH : rot 103:sc= -2.34! USER MOD Single : A 50 SER OG : rot 67:sc= 0.562 USER MOD Single : A 51 ASN : amide:sc= -0.157 X(o=-0.16,f=-0.4) USER MOD ----------------------------------------------------------------- ATOM 13 N HIS A 2 9.146 -2.622 -4.047 1.00 0.00 N ATOM 14 CA HIS A 2 8.839 -2.424 -2.635 1.00 0.00 C ATOM 15 C HIS A 2 7.344 -2.191 -2.441 1.00 0.00 C ATOM 16 O HIS A 2 6.917 -1.219 -1.825 1.00 0.00 O ATOM 17 CB HIS A 2 9.645 -1.252 -2.075 1.00 0.00 C ATOM 18 CG HIS A 2 11.050 -1.608 -1.700 1.00 0.00 C ATOM 19 ND1 HIS A 2 11.985 -2.045 -2.614 1.00 0.00 N ATOM 20 CD2 HIS A 2 11.682 -1.580 -0.502 1.00 0.00 C ATOM 21 CE1 HIS A 2 13.131 -2.273 -1.994 1.00 0.00 C ATOM 22 NE2 HIS A 2 12.972 -1.998 -0.713 1.00 0.00 N ATOM 0 HA HIS A 2 9.118 -3.325 -2.089 1.00 0.00 H new ATOM 0 HB2 HIS A 2 9.668 -0.453 -2.816 1.00 0.00 H new ATOM 0 HB3 HIS A 2 9.133 -0.858 -1.197 1.00 0.00 H new ATOM 0 HD2 HIS A 2 11.251 -1.284 0.443 1.00 0.00 H new ATOM 0 HE1 HIS A 2 14.041 -2.624 -2.457 1.00 0.00 H new ATOM 0 HE2 HIS A 2 13.692 -2.083 0.005 1.00 0.00 H new ATOM 31 N MET A 3 6.565 -3.103 -2.988 1.00 0.00 N ATOM 32 CA MET A 3 5.107 -3.042 -2.909 1.00 0.00 C ATOM 33 C MET A 3 4.507 -4.447 -2.768 1.00 0.00 C ATOM 34 O MET A 3 5.045 -5.419 -3.299 1.00 0.00 O ATOM 35 CB MET A 3 4.560 -2.342 -4.162 1.00 0.00 C ATOM 36 CG MET A 3 3.064 -2.523 -4.390 1.00 0.00 C ATOM 37 SD MET A 3 2.685 -3.270 -5.990 1.00 0.00 S ATOM 38 CE MET A 3 3.722 -4.730 -5.953 1.00 0.00 C ATOM 0 H MET A 3 6.919 -3.910 -3.501 1.00 0.00 H new ATOM 0 HA MET A 3 4.822 -2.472 -2.025 1.00 0.00 H new ATOM 0 HB2 MET A 3 4.777 -1.276 -4.090 1.00 0.00 H new ATOM 0 HB3 MET A 3 5.095 -2.718 -5.034 1.00 0.00 H new ATOM 0 HG2 MET A 3 2.653 -3.147 -3.596 1.00 0.00 H new ATOM 0 HG3 MET A 3 2.571 -1.553 -4.321 1.00 0.00 H new ATOM 0 HE1 MET A 3 3.661 -5.244 -6.912 1.00 0.00 H new ATOM 0 HE2 MET A 3 4.755 -4.438 -5.763 1.00 0.00 H new ATOM 0 HE3 MET A 3 3.382 -5.398 -5.161 1.00 0.00 H new ATOM 48 N ASP A 4 3.383 -4.542 -2.053 1.00 0.00 N ATOM 49 CA ASP A 4 2.701 -5.820 -1.849 1.00 0.00 C ATOM 50 C ASP A 4 1.194 -5.668 -2.041 1.00 0.00 C ATOM 51 O ASP A 4 0.511 -5.064 -1.213 1.00 0.00 O ATOM 52 CB ASP A 4 2.984 -6.374 -0.447 1.00 0.00 C ATOM 53 CG ASP A 4 2.719 -7.863 -0.351 1.00 0.00 C ATOM 54 OD1 ASP A 4 1.881 -8.369 -1.126 1.00 0.00 O ATOM 55 OD2 ASP A 4 3.352 -8.525 0.500 1.00 0.00 O ATOM 0 H ASP A 4 2.926 -3.747 -1.606 1.00 0.00 H new ATOM 0 HA ASP A 4 3.086 -6.520 -2.591 1.00 0.00 H new ATOM 0 HB2 ASP A 4 4.023 -6.175 -0.183 1.00 0.00 H new ATOM 0 HB3 ASP A 4 2.364 -5.850 0.280 1.00 0.00 H new ATOM 60 N CYS A 5 0.680 -6.220 -3.134 1.00 0.00 N ATOM 61 CA CYS A 5 -0.747 -6.147 -3.430 1.00 0.00 C ATOM 62 C CYS A 5 -1.474 -7.364 -2.864 1.00 0.00 C ATOM 63 O CYS A 5 -0.839 -8.293 -2.367 1.00 0.00 O ATOM 64 CB CYS A 5 -0.968 -6.053 -4.944 1.00 0.00 C ATOM 65 SG CYS A 5 -2.574 -5.344 -5.440 1.00 0.00 S ATOM 0 H CYS A 5 1.230 -6.723 -3.830 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.154 -5.252 -2.959 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.171 -5.449 -5.377 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.879 -7.051 -5.373 1.00 0.00 H new ATOM 70 N THR A 6 -2.805 -7.356 -2.937 1.00 0.00 N ATOM 71 CA THR A 6 -3.596 -8.465 -2.429 1.00 0.00 C ATOM 72 C THR A 6 -3.235 -9.751 -3.189 1.00 0.00 C ATOM 73 O THR A 6 -2.088 -10.192 -3.117 1.00 0.00 O ATOM 74 CB THR A 6 -5.090 -8.153 -2.545 1.00 0.00 C ATOM 75 OG1 THR A 6 -5.863 -9.317 -2.312 1.00 0.00 O ATOM 76 CG2 THR A 6 -5.485 -7.600 -3.899 1.00 0.00 C ATOM 0 H THR A 6 -3.351 -6.596 -3.342 1.00 0.00 H new ATOM 0 HA THR A 6 -3.370 -8.614 -1.373 1.00 0.00 H new ATOM 0 HB THR A 6 -5.286 -7.391 -1.791 1.00 0.00 H new ATOM 0 HG1 THR A 6 -6.757 -9.199 -2.697 1.00 0.00 H new ATOM 0 HG21 THR A 6 -6.557 -7.401 -3.912 1.00 0.00 H new ATOM 0 HG22 THR A 6 -4.942 -6.674 -4.086 1.00 0.00 H new ATOM 0 HG23 THR A 6 -5.241 -8.327 -4.674 1.00 0.00 H new ATOM 84 N GLU A 7 -4.182 -10.362 -3.930 1.00 0.00 N ATOM 85 CA GLU A 7 -3.864 -11.573 -4.666 1.00 0.00 C ATOM 86 C GLU A 7 -5.082 -12.101 -5.420 1.00 0.00 C ATOM 87 O GLU A 7 -5.178 -13.298 -5.689 1.00 0.00 O ATOM 88 CB GLU A 7 -3.304 -12.635 -3.710 1.00 0.00 C ATOM 89 CG GLU A 7 -4.343 -13.593 -3.144 1.00 0.00 C ATOM 90 CD GLU A 7 -3.952 -14.135 -1.782 1.00 0.00 C ATOM 91 OE1 GLU A 7 -2.766 -14.479 -1.597 1.00 0.00 O ATOM 92 OE2 GLU A 7 -4.834 -14.217 -0.900 1.00 0.00 O ATOM 0 H GLU A 7 -5.144 -10.037 -4.025 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.103 -11.335 -5.409 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.545 -13.214 -4.236 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -2.805 -12.132 -2.882 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -5.301 -13.080 -3.066 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -4.482 -14.424 -3.836 1.00 0.00 H new ATOM 99 N PHE A 8 -6.012 -11.213 -5.765 1.00 0.00 N ATOM 100 CA PHE A 8 -7.207 -11.639 -6.491 1.00 0.00 C ATOM 101 C PHE A 8 -7.504 -10.716 -7.666 1.00 0.00 C ATOM 102 O PHE A 8 -6.764 -9.767 -7.924 1.00 0.00 O ATOM 103 CB PHE A 8 -8.420 -11.718 -5.555 1.00 0.00 C ATOM 104 CG PHE A 8 -8.435 -10.690 -4.456 1.00 0.00 C ATOM 105 CD1 PHE A 8 -8.383 -9.336 -4.746 1.00 0.00 C ATOM 106 CD2 PHE A 8 -8.515 -11.084 -3.128 1.00 0.00 C ATOM 107 CE1 PHE A 8 -8.408 -8.395 -3.734 1.00 0.00 C ATOM 108 CE2 PHE A 8 -8.541 -10.147 -2.114 1.00 0.00 C ATOM 109 CZ PHE A 8 -8.487 -8.801 -2.416 1.00 0.00 C ATOM 0 H PHE A 8 -5.965 -10.215 -5.559 1.00 0.00 H new ATOM 0 HA PHE A 8 -7.009 -12.635 -6.886 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -9.328 -11.608 -6.149 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -8.451 -12.711 -5.106 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -8.322 -9.012 -5.775 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -8.557 -12.135 -2.885 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -8.366 -7.343 -3.974 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -8.604 -10.467 -1.084 1.00 0.00 H new ATOM 0 HZ PHE A 8 -8.506 -8.067 -1.624 1.00 0.00 H new ATOM 119 N ASN A 9 -8.592 -11.002 -8.378 1.00 0.00 N ATOM 120 CA ASN A 9 -8.979 -10.191 -9.525 1.00 0.00 C ATOM 121 C ASN A 9 -9.444 -8.820 -9.050 1.00 0.00 C ATOM 122 O ASN A 9 -8.857 -7.802 -9.416 1.00 0.00 O ATOM 123 CB ASN A 9 -10.078 -10.877 -10.350 1.00 0.00 C ATOM 124 CG ASN A 9 -10.077 -12.391 -10.209 1.00 0.00 C ATOM 125 OD1 ASN A 9 -11.134 -13.017 -10.120 1.00 0.00 O ATOM 126 ND2 ASN A 9 -8.889 -12.985 -10.187 1.00 0.00 N ATOM 0 H ASN A 9 -9.216 -11.784 -8.181 1.00 0.00 H new ATOM 0 HA ASN A 9 -8.110 -10.072 -10.172 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -11.049 -10.491 -10.041 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.950 -10.616 -11.401 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -8.827 -13.999 -10.093 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -8.038 -12.427 -10.264 1.00 0.00 H new ATOM 133 N PRO A 10 -10.485 -8.765 -8.197 1.00 0.00 N ATOM 134 CA PRO A 10 -10.976 -7.498 -7.660 1.00 0.00 C ATOM 135 C PRO A 10 -9.937 -6.873 -6.735 1.00 0.00 C ATOM 136 O PRO A 10 -9.943 -7.118 -5.531 1.00 0.00 O ATOM 137 CB PRO A 10 -12.230 -7.897 -6.876 1.00 0.00 C ATOM 138 CG PRO A 10 -12.017 -9.329 -6.525 1.00 0.00 C ATOM 139 CD PRO A 10 -11.238 -9.920 -7.665 1.00 0.00 C ATOM 0 HA PRO A 10 -11.181 -6.758 -8.434 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -12.350 -7.284 -5.983 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -13.131 -7.766 -7.476 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -11.470 -9.424 -5.587 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -12.968 -9.845 -6.393 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -10.572 -10.714 -7.328 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -11.895 -10.354 -8.419 1.00 0.00 H new ATOM 147 N LEU A 11 -9.029 -6.093 -7.319 1.00 0.00 N ATOM 148 CA LEU A 11 -7.949 -5.446 -6.568 1.00 0.00 C ATOM 149 C LEU A 11 -8.447 -4.748 -5.309 1.00 0.00 C ATOM 150 O LEU A 11 -9.570 -4.969 -4.872 1.00 0.00 O ATOM 151 CB LEU A 11 -7.175 -4.481 -7.473 1.00 0.00 C ATOM 152 CG LEU A 11 -8.010 -3.479 -8.287 1.00 0.00 C ATOM 153 CD1 LEU A 11 -8.364 -4.061 -9.647 1.00 0.00 C ATOM 154 CD2 LEU A 11 -9.272 -3.068 -7.540 1.00 0.00 C ATOM 0 H LEU A 11 -9.019 -5.891 -8.319 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.271 -6.231 -6.233 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.477 -3.918 -6.853 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.578 -5.071 -8.169 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.404 -2.585 -8.434 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.955 -3.338 -10.209 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.449 -4.287 -10.195 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.942 -4.976 -9.512 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -9.838 -2.359 -8.144 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -9.883 -3.949 -7.346 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -8.999 -2.601 -6.594 1.00 0.00 H new ATOM 166 N CYS A 12 -7.566 -3.938 -4.723 1.00 0.00 N ATOM 167 CA CYS A 12 -7.825 -3.215 -3.469 1.00 0.00 C ATOM 168 C CYS A 12 -9.298 -3.112 -3.101 1.00 0.00 C ATOM 169 O CYS A 12 -9.852 -2.024 -2.942 1.00 0.00 O ATOM 170 CB CYS A 12 -7.233 -1.818 -3.532 1.00 0.00 C ATOM 171 SG CYS A 12 -8.140 -0.658 -4.610 1.00 0.00 S ATOM 0 H CYS A 12 -6.638 -3.760 -5.108 1.00 0.00 H new ATOM 0 HA CYS A 12 -7.345 -3.807 -2.690 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.199 -1.406 -2.523 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -6.203 -1.889 -3.882 1.00 0.00 H new ATOM 176 N ARG A 13 -9.910 -4.258 -2.919 1.00 0.00 N ATOM 177 CA ARG A 13 -11.302 -4.317 -2.517 1.00 0.00 C ATOM 178 C ARG A 13 -11.374 -4.536 -1.014 1.00 0.00 C ATOM 179 O ARG A 13 -12.165 -5.341 -0.522 1.00 0.00 O ATOM 180 CB ARG A 13 -12.036 -5.430 -3.266 1.00 0.00 C ATOM 181 CG ARG A 13 -12.392 -5.054 -4.697 1.00 0.00 C ATOM 182 CD ARG A 13 -13.833 -5.409 -5.029 1.00 0.00 C ATOM 183 NE ARG A 13 -14.737 -4.286 -4.794 1.00 0.00 N ATOM 184 CZ ARG A 13 -14.693 -3.143 -5.477 1.00 0.00 C ATOM 185 NH1 ARG A 13 -13.806 -2.977 -6.449 1.00 0.00 N ATOM 186 NH2 ARG A 13 -15.544 -2.167 -5.189 1.00 0.00 N ATOM 0 H ARG A 13 -9.467 -5.168 -3.043 1.00 0.00 H new ATOM 0 HA ARG A 13 -11.792 -3.376 -2.768 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -11.413 -6.325 -3.276 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -12.948 -5.683 -2.726 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -12.238 -3.985 -4.842 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -11.722 -5.569 -5.386 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -13.900 -5.717 -6.072 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -14.146 -6.260 -4.424 1.00 0.00 H new ATOM 0 HE ARG A 13 -15.443 -4.383 -4.064 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -13.153 -3.727 -6.677 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -13.777 -2.100 -6.969 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -16.231 -2.292 -4.445 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -15.511 -1.291 -5.711 1.00 0.00 H new ATOM 200 N CYS A 14 -10.519 -3.813 -0.292 1.00 0.00 N ATOM 201 CA CYS A 14 -10.452 -3.917 1.151 1.00 0.00 C ATOM 202 C CYS A 14 -10.571 -2.544 1.808 1.00 0.00 C ATOM 203 O CYS A 14 -9.676 -1.705 1.712 1.00 0.00 O ATOM 204 CB CYS A 14 -9.152 -4.629 1.572 1.00 0.00 C ATOM 205 SG CYS A 14 -7.712 -3.548 1.907 1.00 0.00 S ATOM 0 H CYS A 14 -9.861 -3.146 -0.694 1.00 0.00 H new ATOM 0 HA CYS A 14 -11.296 -4.514 1.495 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -9.357 -5.215 2.468 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.877 -5.333 0.787 1.00 0.00 H new ATOM 210 N ASN A 15 -11.686 -2.333 2.479 1.00 0.00 N ATOM 211 CA ASN A 15 -11.938 -1.077 3.172 1.00 0.00 C ATOM 212 C ASN A 15 -11.285 -1.119 4.534 1.00 0.00 C ATOM 213 O ASN A 15 -10.708 -0.133 4.982 1.00 0.00 O ATOM 214 CB ASN A 15 -13.439 -0.842 3.328 1.00 0.00 C ATOM 215 CG ASN A 15 -13.907 0.425 2.637 1.00 0.00 C ATOM 216 OD1 ASN A 15 -14.987 0.459 2.047 1.00 0.00 O ATOM 217 ND2 ASN A 15 -13.097 1.477 2.709 1.00 0.00 N ATOM 0 H ASN A 15 -12.438 -3.017 2.561 1.00 0.00 H new ATOM 0 HA ASN A 15 -11.519 -0.259 2.586 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -13.981 -1.695 2.920 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -13.686 -0.785 4.388 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -13.362 2.356 2.265 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -12.211 1.405 3.208 1.00 0.00 H new ATOM 224 N LYS A 16 -11.400 -2.286 5.171 1.00 0.00 N ATOM 225 CA LYS A 16 -10.852 -2.561 6.503 1.00 0.00 C ATOM 226 C LYS A 16 -9.753 -1.583 6.904 1.00 0.00 C ATOM 227 O LYS A 16 -8.623 -1.977 7.195 1.00 0.00 O ATOM 228 CB LYS A 16 -10.315 -3.993 6.553 1.00 0.00 C ATOM 229 CG LYS A 16 -9.795 -4.402 7.921 1.00 0.00 C ATOM 230 CD LYS A 16 -10.541 -5.610 8.464 1.00 0.00 C ATOM 231 CE LYS A 16 -10.384 -6.819 7.555 1.00 0.00 C ATOM 232 NZ LYS A 16 -9.946 -8.027 8.306 1.00 0.00 N ATOM 0 H LYS A 16 -11.888 -3.085 4.767 1.00 0.00 H new ATOM 0 HA LYS A 16 -11.666 -2.436 7.217 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -11.107 -4.680 6.255 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -9.512 -4.096 5.823 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.731 -4.631 7.853 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.898 -3.568 8.615 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.168 -5.851 9.459 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -11.599 -5.368 8.570 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -11.332 -7.025 7.058 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.657 -6.594 6.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -9.851 -8.828 7.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.029 -7.840 8.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -10.652 -8.258 9.034 1.00 0.00 H new ATOM 246 N MET A 17 -10.103 -0.308 6.916 1.00 0.00 N ATOM 247 CA MET A 17 -9.167 0.755 7.280 1.00 0.00 C ATOM 248 C MET A 17 -8.864 0.735 8.769 1.00 0.00 C ATOM 249 O MET A 17 -9.021 1.733 9.474 1.00 0.00 O ATOM 250 CB MET A 17 -9.745 2.101 6.906 1.00 0.00 C ATOM 251 CG MET A 17 -8.698 3.156 6.596 1.00 0.00 C ATOM 252 SD MET A 17 -9.420 4.771 6.253 1.00 0.00 S ATOM 253 CE MET A 17 -10.386 5.028 7.740 1.00 0.00 C ATOM 0 H MET A 17 -11.037 0.024 6.676 1.00 0.00 H new ATOM 0 HA MET A 17 -8.239 0.586 6.735 1.00 0.00 H new ATOM 0 HB2 MET A 17 -10.392 1.979 6.037 1.00 0.00 H new ATOM 0 HB3 MET A 17 -10.373 2.456 7.723 1.00 0.00 H new ATOM 0 HG2 MET A 17 -8.012 3.241 7.439 1.00 0.00 H new ATOM 0 HG3 MET A 17 -8.109 2.836 5.737 1.00 0.00 H new ATOM 0 HE1 MET A 17 -10.631 6.086 7.836 1.00 0.00 H new ATOM 0 HE2 MET A 17 -11.306 4.446 7.682 1.00 0.00 H new ATOM 0 HE3 MET A 17 -9.809 4.709 8.608 1.00 0.00 H new ATOM 263 N LEU A 18 -8.430 -0.412 9.223 1.00 0.00 N ATOM 264 CA LEU A 18 -8.090 -0.622 10.621 1.00 0.00 C ATOM 265 C LEU A 18 -7.231 -1.872 10.780 1.00 0.00 C ATOM 266 O LEU A 18 -7.599 -2.811 11.485 1.00 0.00 O ATOM 267 CB LEU A 18 -9.360 -0.743 11.460 1.00 0.00 C ATOM 268 CG LEU A 18 -10.505 -1.520 10.804 1.00 0.00 C ATOM 269 CD1 LEU A 18 -10.363 -3.009 11.073 1.00 0.00 C ATOM 270 CD2 LEU A 18 -11.849 -1.013 11.304 1.00 0.00 C ATOM 0 H LEU A 18 -8.299 -1.236 8.636 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.518 0.237 10.971 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -9.108 -1.227 12.404 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -9.714 0.259 11.701 1.00 0.00 H new ATOM 0 HG LEU A 18 -10.456 -1.360 9.727 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -11.186 -3.544 10.599 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -9.416 -3.364 10.665 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -10.385 -3.188 12.148 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -12.651 -1.577 10.827 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -11.908 -1.142 12.385 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -11.953 0.044 11.059 1.00 0.00 H new ATOM 282 N GLY A 19 -6.083 -1.870 10.114 1.00 0.00 N ATOM 283 CA GLY A 19 -5.181 -3.004 10.184 1.00 0.00 C ATOM 284 C GLY A 19 -3.728 -2.587 10.283 1.00 0.00 C ATOM 285 O GLY A 19 -3.333 -1.909 11.231 1.00 0.00 O ATOM 0 H GLY A 19 -5.760 -1.102 9.526 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.439 -3.616 11.048 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.317 -3.627 9.300 1.00 0.00 H new ATOM 289 N ASP A 20 -2.928 -2.998 9.303 1.00 0.00 N ATOM 290 CA ASP A 20 -1.510 -2.669 9.286 1.00 0.00 C ATOM 291 C ASP A 20 -1.285 -1.224 8.863 1.00 0.00 C ATOM 292 O ASP A 20 -2.213 -0.529 8.451 1.00 0.00 O ATOM 293 CB ASP A 20 -0.758 -3.598 8.333 1.00 0.00 C ATOM 294 CG ASP A 20 -1.323 -5.006 8.314 1.00 0.00 C ATOM 295 OD1 ASP A 20 -1.326 -5.660 9.378 1.00 0.00 O ATOM 296 OD2 ASP A 20 -1.760 -5.456 7.234 1.00 0.00 O ATOM 0 H ASP A 20 -3.240 -3.560 8.511 1.00 0.00 H new ATOM 0 HA ASP A 20 -1.129 -2.800 10.299 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -0.794 -3.184 7.325 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.292 -3.637 8.624 1.00 0.00 H new ATOM 301 N LEU A 21 -0.039 -0.786 8.973 1.00 0.00 N ATOM 302 CA LEU A 21 0.343 0.564 8.612 1.00 0.00 C ATOM 303 C LEU A 21 1.574 0.550 7.706 1.00 0.00 C ATOM 304 O LEU A 21 2.704 0.385 8.163 1.00 0.00 O ATOM 305 CB LEU A 21 0.597 1.368 9.886 1.00 0.00 C ATOM 306 CG LEU A 21 1.960 1.166 10.552 1.00 0.00 C ATOM 307 CD1 LEU A 21 2.052 1.985 11.827 1.00 0.00 C ATOM 308 CD2 LEU A 21 2.198 -0.309 10.847 1.00 0.00 C ATOM 0 H LEU A 21 0.732 -1.359 9.315 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.464 1.037 8.053 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.484 2.426 9.651 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.178 1.117 10.610 1.00 0.00 H new ATOM 0 HG LEU A 21 2.734 1.507 9.865 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.027 1.831 12.289 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.926 3.042 11.591 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.269 1.672 12.518 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.172 -0.433 11.320 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.420 -0.676 11.516 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.173 -0.875 9.916 1.00 0.00 H new ATOM 320 N ILE A 22 1.345 0.707 6.412 1.00 0.00 N ATOM 321 CA ILE A 22 2.430 0.698 5.444 1.00 0.00 C ATOM 322 C ILE A 22 2.923 2.109 5.153 1.00 0.00 C ATOM 323 O ILE A 22 2.133 3.045 5.058 1.00 0.00 O ATOM 324 CB ILE A 22 2.002 0.017 4.128 1.00 0.00 C ATOM 325 CG1 ILE A 22 2.985 0.334 3.001 1.00 0.00 C ATOM 326 CG2 ILE A 22 0.600 0.440 3.731 1.00 0.00 C ATOM 327 CD1 ILE A 22 2.557 1.496 2.122 1.00 0.00 C ATOM 0 H ILE A 22 0.418 0.842 6.008 1.00 0.00 H new ATOM 0 HA ILE A 22 3.246 0.125 5.885 1.00 0.00 H new ATOM 0 HB ILE A 22 2.006 -1.060 4.297 1.00 0.00 H new ATOM 0 HG12 ILE A 22 3.960 0.558 3.434 1.00 0.00 H new ATOM 0 HG13 ILE A 22 3.109 -0.553 2.380 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.321 -0.053 2.800 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -0.101 0.157 4.516 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.572 1.521 3.591 1.00 0.00 H new ATOM 0 HD11 ILE A 22 3.305 1.660 1.346 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.597 1.267 1.659 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.461 2.396 2.730 1.00 0.00 H new ATOM 339 N CYS A 23 4.236 2.243 4.999 1.00 0.00 N ATOM 340 CA CYS A 23 4.842 3.536 4.702 1.00 0.00 C ATOM 341 C CYS A 23 5.335 3.567 3.262 1.00 0.00 C ATOM 342 O CYS A 23 6.495 3.264 2.987 1.00 0.00 O ATOM 343 CB CYS A 23 6.002 3.817 5.659 1.00 0.00 C ATOM 344 SG CYS A 23 6.475 5.575 5.754 1.00 0.00 S ATOM 0 H CYS A 23 4.900 1.473 5.075 1.00 0.00 H new ATOM 0 HA CYS A 23 4.086 4.310 4.834 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.729 3.470 6.656 1.00 0.00 H new ATOM 0 HB3 CYS A 23 6.868 3.235 5.345 1.00 0.00 H new ATOM 349 N ALA A 24 4.442 3.919 2.344 1.00 0.00 N ATOM 350 CA ALA A 24 4.786 3.969 0.933 1.00 0.00 C ATOM 351 C ALA A 24 5.531 5.242 0.572 1.00 0.00 C ATOM 352 O ALA A 24 5.473 6.243 1.285 1.00 0.00 O ATOM 353 CB ALA A 24 3.539 3.829 0.079 1.00 0.00 C ATOM 0 H ALA A 24 3.477 4.173 2.554 1.00 0.00 H new ATOM 0 HA ALA A 24 5.454 3.131 0.732 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.814 3.868 -0.975 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.057 2.875 0.293 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.850 4.643 0.305 1.00 0.00 H new ATOM 359 N VAL A 25 6.230 5.181 -0.552 1.00 0.00 N ATOM 360 CA VAL A 25 7.003 6.310 -1.049 1.00 0.00 C ATOM 361 C VAL A 25 7.034 6.312 -2.570 1.00 0.00 C ATOM 362 O VAL A 25 7.033 5.251 -3.207 1.00 0.00 O ATOM 363 CB VAL A 25 8.448 6.288 -0.515 1.00 0.00 C ATOM 364 CG1 VAL A 25 9.155 7.597 -0.833 1.00 0.00 C ATOM 365 CG2 VAL A 25 8.463 6.015 0.982 1.00 0.00 C ATOM 0 H VAL A 25 6.277 4.351 -1.143 1.00 0.00 H new ATOM 0 HA VAL A 25 6.512 7.215 -0.691 1.00 0.00 H new ATOM 0 HB VAL A 25 8.986 5.481 -1.012 1.00 0.00 H new ATOM 0 HG11 VAL A 25 10.174 7.563 -0.448 1.00 0.00 H new ATOM 0 HG12 VAL A 25 9.180 7.744 -1.913 1.00 0.00 H new ATOM 0 HG13 VAL A 25 8.618 8.423 -0.366 1.00 0.00 H new ATOM 0 HG21 VAL A 25 9.493 6.004 1.339 1.00 0.00 H new ATOM 0 HG22 VAL A 25 7.908 6.797 1.500 1.00 0.00 H new ATOM 0 HG23 VAL A 25 7.999 5.049 1.180 1.00 0.00 H new ATOM 375 N ILE A 26 7.055 7.513 -3.141 1.00 0.00 N ATOM 376 CA ILE A 26 7.084 7.675 -4.592 1.00 0.00 C ATOM 377 C ILE A 26 8.023 8.804 -5.002 1.00 0.00 C ATOM 378 O ILE A 26 7.601 9.948 -5.177 1.00 0.00 O ATOM 379 CB ILE A 26 5.685 7.966 -5.178 1.00 0.00 C ATOM 380 CG1 ILE A 26 4.663 8.230 -4.065 1.00 0.00 C ATOM 381 CG2 ILE A 26 5.230 6.818 -6.065 1.00 0.00 C ATOM 382 CD1 ILE A 26 4.229 6.985 -3.324 1.00 0.00 C ATOM 0 H ILE A 26 7.052 8.390 -2.620 1.00 0.00 H new ATOM 0 HA ILE A 26 7.443 6.727 -4.992 1.00 0.00 H new ATOM 0 HB ILE A 26 5.755 8.867 -5.787 1.00 0.00 H new ATOM 0 HG12 ILE A 26 5.091 8.935 -3.352 1.00 0.00 H new ATOM 0 HG13 ILE A 26 3.784 8.708 -4.498 1.00 0.00 H new ATOM 0 HG21 ILE A 26 4.242 7.040 -6.469 1.00 0.00 H new ATOM 0 HG22 ILE A 26 5.937 6.689 -6.884 1.00 0.00 H new ATOM 0 HG23 ILE A 26 5.184 5.901 -5.478 1.00 0.00 H new ATOM 0 HD11 ILE A 26 3.506 7.254 -2.553 1.00 0.00 H new ATOM 0 HD12 ILE A 26 3.770 6.286 -4.024 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.097 6.517 -2.860 1.00 0.00 H new ATOM 394 N GLY A 27 9.294 8.470 -5.153 1.00 0.00 N ATOM 395 CA GLY A 27 10.295 9.447 -5.546 1.00 0.00 C ATOM 396 C GLY A 27 10.574 10.455 -4.453 1.00 0.00 C ATOM 397 O GLY A 27 11.707 10.593 -3.992 1.00 0.00 O ATOM 0 H GLY A 27 9.657 7.528 -5.009 1.00 0.00 H new ATOM 0 HA2 GLY A 27 11.220 8.932 -5.807 1.00 0.00 H new ATOM 0 HA3 GLY A 27 9.958 9.969 -6.441 1.00 0.00 H new ATOM 401 N ASP A 28 9.530 11.153 -4.041 1.00 0.00 N ATOM 402 CA ASP A 28 9.636 12.156 -2.994 1.00 0.00 C ATOM 403 C ASP A 28 8.308 12.305 -2.261 1.00 0.00 C ATOM 404 O ASP A 28 8.032 13.344 -1.661 1.00 0.00 O ATOM 405 CB ASP A 28 10.060 13.503 -3.583 1.00 0.00 C ATOM 406 CG ASP A 28 11.383 13.422 -4.320 1.00 0.00 C ATOM 407 OD1 ASP A 28 12.390 13.034 -3.691 1.00 0.00 O ATOM 408 OD2 ASP A 28 11.412 13.747 -5.526 1.00 0.00 O ATOM 0 H ASP A 28 8.590 11.042 -4.420 1.00 0.00 H new ATOM 0 HA ASP A 28 10.395 11.828 -2.284 1.00 0.00 H new ATOM 0 HB2 ASP A 28 9.288 13.857 -4.266 1.00 0.00 H new ATOM 0 HB3 ASP A 28 10.138 14.238 -2.782 1.00 0.00 H new ATOM 413 N ALA A 29 7.486 11.258 -2.312 1.00 0.00 N ATOM 414 CA ALA A 29 6.189 11.278 -1.649 1.00 0.00 C ATOM 415 C ALA A 29 6.048 10.092 -0.707 1.00 0.00 C ATOM 416 O ALA A 29 5.385 9.105 -1.028 1.00 0.00 O ATOM 417 CB ALA A 29 5.067 11.281 -2.676 1.00 0.00 C ATOM 0 H ALA A 29 7.696 10.390 -2.804 1.00 0.00 H new ATOM 0 HA ALA A 29 6.120 12.192 -1.059 1.00 0.00 H new ATOM 0 HB1 ALA A 29 4.105 11.296 -2.164 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.155 12.164 -3.309 1.00 0.00 H new ATOM 0 HB3 ALA A 29 5.136 10.385 -3.293 1.00 0.00 H new ATOM 423 N LYS A 30 6.683 10.190 0.453 1.00 0.00 N ATOM 424 CA LYS A 30 6.636 9.120 1.440 1.00 0.00 C ATOM 425 C LYS A 30 5.537 9.366 2.468 1.00 0.00 C ATOM 426 O LYS A 30 5.605 10.313 3.253 1.00 0.00 O ATOM 427 CB LYS A 30 7.989 8.978 2.143 1.00 0.00 C ATOM 428 CG LYS A 30 8.619 10.305 2.535 1.00 0.00 C ATOM 429 CD LYS A 30 9.542 10.826 1.445 1.00 0.00 C ATOM 430 CE LYS A 30 10.933 10.225 1.560 1.00 0.00 C ATOM 431 NZ LYS A 30 11.602 10.113 0.233 1.00 0.00 N ATOM 0 H LYS A 30 7.237 10.999 0.734 1.00 0.00 H new ATOM 0 HA LYS A 30 6.411 8.192 0.914 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.861 8.369 3.038 1.00 0.00 H new ATOM 0 HB3 LYS A 30 8.674 8.441 1.487 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.836 11.037 2.731 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.180 10.183 3.461 1.00 0.00 H new ATOM 0 HD2 LYS A 30 9.122 10.590 0.467 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.607 11.912 1.510 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.541 10.841 2.222 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.865 9.238 2.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.688 9.110 -0.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.037 10.611 -0.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 12.549 10.540 0.285 1.00 0.00 H new ATOM 445 N GLU A 31 4.527 8.503 2.460 1.00 0.00 N ATOM 446 CA GLU A 31 3.411 8.616 3.391 1.00 0.00 C ATOM 447 C GLU A 31 2.971 7.235 3.871 1.00 0.00 C ATOM 448 O GLU A 31 3.375 6.218 3.306 1.00 0.00 O ATOM 449 CB GLU A 31 2.237 9.345 2.732 1.00 0.00 C ATOM 450 CG GLU A 31 1.874 10.654 3.415 1.00 0.00 C ATOM 451 CD GLU A 31 1.336 10.447 4.817 1.00 0.00 C ATOM 452 OE1 GLU A 31 0.183 9.984 4.949 1.00 0.00 O ATOM 453 OE2 GLU A 31 2.067 10.749 5.785 1.00 0.00 O ATOM 0 H GLU A 31 4.459 7.715 1.816 1.00 0.00 H new ATOM 0 HA GLU A 31 3.742 9.194 4.254 1.00 0.00 H new ATOM 0 HB2 GLU A 31 2.483 9.545 1.689 1.00 0.00 H new ATOM 0 HB3 GLU A 31 1.366 8.690 2.734 1.00 0.00 H new ATOM 0 HG2 GLU A 31 2.755 11.294 3.458 1.00 0.00 H new ATOM 0 HG3 GLU A 31 1.128 11.178 2.817 1.00 0.00 H new ATOM 460 N GLU A 32 2.149 7.201 4.913 1.00 0.00 N ATOM 461 CA GLU A 32 1.667 5.937 5.458 1.00 0.00 C ATOM 462 C GLU A 32 0.213 5.690 5.075 1.00 0.00 C ATOM 463 O GLU A 32 -0.546 6.630 4.837 1.00 0.00 O ATOM 464 CB GLU A 32 1.811 5.922 6.981 1.00 0.00 C ATOM 465 CG GLU A 32 3.099 5.275 7.464 1.00 0.00 C ATOM 466 CD GLU A 32 2.939 4.585 8.805 1.00 0.00 C ATOM 467 OE1 GLU A 32 2.383 3.465 8.834 1.00 0.00 O ATOM 468 OE2 GLU A 32 3.370 5.161 9.826 1.00 0.00 O ATOM 0 H GLU A 32 1.803 8.030 5.396 1.00 0.00 H new ATOM 0 HA GLU A 32 2.275 5.139 5.032 1.00 0.00 H new ATOM 0 HB2 GLU A 32 1.767 6.946 7.352 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.963 5.390 7.413 1.00 0.00 H new ATOM 0 HG2 GLU A 32 3.436 4.549 6.724 1.00 0.00 H new ATOM 0 HG3 GLU A 32 3.876 6.035 7.541 1.00 0.00 H new ATOM 475 N HIS A 33 -0.172 4.418 5.023 1.00 0.00 N ATOM 476 CA HIS A 33 -1.542 4.050 4.678 1.00 0.00 C ATOM 477 C HIS A 33 -1.921 2.718 5.308 1.00 0.00 C ATOM 478 O HIS A 33 -1.126 1.779 5.325 1.00 0.00 O ATOM 479 CB HIS A 33 -1.735 3.959 3.158 1.00 0.00 C ATOM 480 CG HIS A 33 -0.704 4.684 2.350 1.00 0.00 C ATOM 481 ND1 HIS A 33 0.651 4.488 2.501 1.00 0.00 N ATOM 482 CD2 HIS A 33 -0.840 5.601 1.365 1.00 0.00 C ATOM 483 CE1 HIS A 33 1.301 5.252 1.644 1.00 0.00 C ATOM 484 NE2 HIS A 33 0.419 5.937 0.943 1.00 0.00 N ATOM 0 H HIS A 33 0.443 3.627 5.215 1.00 0.00 H new ATOM 0 HA HIS A 33 -2.190 4.835 5.069 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.731 2.908 2.868 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -2.719 4.356 2.906 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -1.770 5.995 0.982 1.00 0.00 H new ATOM 0 HE1 HIS A 33 2.374 5.307 1.535 1.00 0.00 H new ATOM 0 HE2 HIS A 33 0.638 6.608 0.207 1.00 0.00 H new ATOM 493 N ARG A 34 -3.146 2.636 5.807 1.00 0.00 N ATOM 494 CA ARG A 34 -3.635 1.409 6.418 1.00 0.00 C ATOM 495 C ARG A 34 -4.196 0.480 5.349 1.00 0.00 C ATOM 496 O ARG A 34 -4.090 -0.741 5.452 1.00 0.00 O ATOM 497 CB ARG A 34 -4.712 1.714 7.456 1.00 0.00 C ATOM 498 CG ARG A 34 -4.215 2.548 8.625 1.00 0.00 C ATOM 499 CD ARG A 34 -5.066 2.328 9.865 1.00 0.00 C ATOM 500 NE ARG A 34 -4.531 1.265 10.712 1.00 0.00 N ATOM 501 CZ ARG A 34 -3.704 1.470 11.735 1.00 0.00 C ATOM 502 NH1 ARG A 34 -3.306 2.699 12.045 1.00 0.00 N ATOM 503 NH2 ARG A 34 -3.271 0.442 12.451 1.00 0.00 N ATOM 0 H ARG A 34 -3.818 3.403 5.801 1.00 0.00 H new ATOM 0 HA ARG A 34 -2.800 0.919 6.918 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -5.534 2.239 6.970 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -5.114 0.775 7.836 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -3.179 2.290 8.843 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -4.231 3.604 8.354 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -5.121 3.254 10.437 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -6.084 2.077 9.567 1.00 0.00 H new ATOM 0 HE ARG A 34 -4.808 0.305 10.507 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -3.634 3.495 11.498 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -2.672 2.847 12.830 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -3.571 -0.504 12.218 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -2.637 0.597 13.235 1.00 0.00 H new ATOM 517 N ASN A 35 -4.788 1.074 4.316 1.00 0.00 N ATOM 518 CA ASN A 35 -5.360 0.306 3.219 1.00 0.00 C ATOM 519 C ASN A 35 -4.290 -0.020 2.182 1.00 0.00 C ATOM 520 O ASN A 35 -4.403 0.356 1.014 1.00 0.00 O ATOM 521 CB ASN A 35 -6.512 1.075 2.565 1.00 0.00 C ATOM 522 CG ASN A 35 -7.769 1.076 3.414 1.00 0.00 C ATOM 523 OD1 ASN A 35 -8.372 2.123 3.647 1.00 0.00 O ATOM 524 ND2 ASN A 35 -8.174 -0.103 3.877 1.00 0.00 N ATOM 0 H ASN A 35 -4.883 2.085 4.218 1.00 0.00 H new ATOM 0 HA ASN A 35 -5.752 -0.627 3.623 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -6.200 2.103 2.383 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -6.734 0.633 1.594 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -9.016 -0.164 4.450 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -7.643 -0.946 3.659 1.00 0.00 H new ATOM 531 N MET A 36 -3.253 -0.727 2.621 1.00 0.00 N ATOM 532 CA MET A 36 -2.157 -1.117 1.744 1.00 0.00 C ATOM 533 C MET A 36 -2.688 -1.684 0.433 1.00 0.00 C ATOM 534 O MET A 36 -2.045 -1.567 -0.610 1.00 0.00 O ATOM 535 CB MET A 36 -1.268 -2.143 2.447 1.00 0.00 C ATOM 536 CG MET A 36 -0.116 -2.646 1.593 1.00 0.00 C ATOM 537 SD MET A 36 0.538 -4.224 2.171 1.00 0.00 S ATOM 538 CE MET A 36 -0.851 -5.305 1.842 1.00 0.00 C ATOM 0 H MET A 36 -3.150 -1.043 3.585 1.00 0.00 H new ATOM 0 HA MET A 36 -1.564 -0.232 1.514 1.00 0.00 H new ATOM 0 HB2 MET A 36 -0.866 -1.698 3.357 1.00 0.00 H new ATOM 0 HB3 MET A 36 -1.880 -2.992 2.751 1.00 0.00 H new ATOM 0 HG2 MET A 36 -0.452 -2.752 0.562 1.00 0.00 H new ATOM 0 HG3 MET A 36 0.682 -1.904 1.593 1.00 0.00 H new ATOM 0 HE1 MET A 36 -0.514 -6.165 1.264 1.00 0.00 H new ATOM 0 HE2 MET A 36 -1.278 -5.646 2.785 1.00 0.00 H new ATOM 0 HE3 MET A 36 -1.608 -4.762 1.277 1.00 0.00 H new ATOM 548 N CYS A 37 -3.875 -2.284 0.485 1.00 0.00 N ATOM 549 CA CYS A 37 -4.478 -2.841 -0.715 1.00 0.00 C ATOM 550 C CYS A 37 -4.838 -1.716 -1.678 1.00 0.00 C ATOM 551 O CYS A 37 -4.527 -1.780 -2.866 1.00 0.00 O ATOM 552 CB CYS A 37 -5.708 -3.701 -0.375 1.00 0.00 C ATOM 553 SG CYS A 37 -7.208 -2.774 0.095 1.00 0.00 S ATOM 0 H CYS A 37 -4.429 -2.394 1.334 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.754 -3.497 -1.198 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -5.943 -4.325 -1.237 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.446 -4.372 0.443 1.00 0.00 H new ATOM 558 N ALA A 38 -5.460 -0.669 -1.145 1.00 0.00 N ATOM 559 CA ALA A 38 -5.835 0.494 -1.945 1.00 0.00 C ATOM 560 C ALA A 38 -4.607 1.159 -2.545 1.00 0.00 C ATOM 561 O ALA A 38 -4.708 1.914 -3.512 1.00 0.00 O ATOM 562 CB ALA A 38 -6.625 1.485 -1.103 1.00 0.00 C ATOM 0 H ALA A 38 -5.716 -0.601 -0.160 1.00 0.00 H new ATOM 0 HA ALA A 38 -6.468 0.154 -2.765 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -6.897 2.346 -1.714 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -7.530 1.005 -0.729 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -6.015 1.815 -0.262 1.00 0.00 H new ATOM 568 N LEU A 39 -3.448 0.872 -1.971 1.00 0.00 N ATOM 569 CA LEU A 39 -2.203 1.440 -2.457 1.00 0.00 C ATOM 570 C LEU A 39 -1.670 0.619 -3.614 1.00 0.00 C ATOM 571 O LEU A 39 -1.236 1.157 -4.627 1.00 0.00 O ATOM 572 CB LEU A 39 -1.172 1.476 -1.326 1.00 0.00 C ATOM 573 CG LEU A 39 -0.650 2.864 -0.932 1.00 0.00 C ATOM 574 CD1 LEU A 39 0.806 2.778 -0.512 1.00 0.00 C ATOM 575 CD2 LEU A 39 -0.817 3.873 -2.064 1.00 0.00 C ATOM 0 H LEU A 39 -3.345 0.250 -1.169 1.00 0.00 H new ATOM 0 HA LEU A 39 -2.391 2.456 -2.804 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.614 1.013 -0.444 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.322 0.860 -1.617 1.00 0.00 H new ATOM 0 HG LEU A 39 -1.245 3.214 -0.089 1.00 0.00 H new ATOM 0 HD11 LEU A 39 1.164 3.770 -0.235 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.899 2.107 0.342 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.402 2.396 -1.341 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.436 4.843 -1.746 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -0.262 3.534 -2.939 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -1.873 3.964 -2.318 1.00 0.00 H new ATOM 587 N CYS A 40 -1.714 -0.690 -3.450 1.00 0.00 N ATOM 588 CA CYS A 40 -1.239 -1.601 -4.476 1.00 0.00 C ATOM 589 C CYS A 40 -2.082 -1.468 -5.736 1.00 0.00 C ATOM 590 O CYS A 40 -1.583 -1.627 -6.849 1.00 0.00 O ATOM 591 CB CYS A 40 -1.270 -3.043 -3.964 1.00 0.00 C ATOM 592 SG CYS A 40 -2.897 -3.860 -4.093 1.00 0.00 S ATOM 0 H CYS A 40 -2.075 -1.148 -2.613 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.209 -1.341 -4.720 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.539 -3.628 -4.522 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.956 -3.051 -2.920 1.00 0.00 H new ATOM 597 N CYS A 41 -3.366 -1.185 -5.554 1.00 0.00 N ATOM 598 CA CYS A 41 -4.269 -1.042 -6.684 1.00 0.00 C ATOM 599 C CYS A 41 -4.199 0.361 -7.278 1.00 0.00 C ATOM 600 O CYS A 41 -4.329 0.546 -8.489 1.00 0.00 O ATOM 601 CB CYS A 41 -5.697 -1.348 -6.249 1.00 0.00 C ATOM 602 SG CYS A 41 -6.697 0.110 -5.801 1.00 0.00 S ATOM 0 H CYS A 41 -3.801 -1.051 -4.641 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.961 -1.751 -7.453 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -6.200 -1.881 -7.056 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -5.663 -2.023 -5.394 1.00 0.00 H new ATOM 607 N GLU A 42 -4.042 1.346 -6.404 1.00 0.00 N ATOM 608 CA GLU A 42 -4.009 2.748 -6.823 1.00 0.00 C ATOM 609 C GLU A 42 -2.592 3.317 -6.911 1.00 0.00 C ATOM 610 O GLU A 42 -2.418 4.534 -6.971 1.00 0.00 O ATOM 611 CB GLU A 42 -4.840 3.595 -5.858 1.00 0.00 C ATOM 612 CG GLU A 42 -5.585 4.733 -6.536 1.00 0.00 C ATOM 613 CD GLU A 42 -7.053 4.421 -6.752 1.00 0.00 C ATOM 614 OE1 GLU A 42 -7.831 4.530 -5.782 1.00 0.00 O ATOM 615 OE2 GLU A 42 -7.423 4.069 -7.892 1.00 0.00 O ATOM 0 H GLU A 42 -3.935 1.204 -5.400 1.00 0.00 H new ATOM 0 HA GLU A 42 -4.430 2.785 -7.828 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -5.559 2.952 -5.350 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -4.184 4.007 -5.091 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -5.494 5.634 -5.930 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -5.117 4.947 -7.497 1.00 0.00 H new ATOM 622 N HIS A 43 -1.581 2.455 -6.929 1.00 0.00 N ATOM 623 CA HIS A 43 -0.201 2.926 -7.021 1.00 0.00 C ATOM 624 C HIS A 43 0.157 3.282 -8.460 1.00 0.00 C ATOM 625 O HIS A 43 -0.510 2.848 -9.400 1.00 0.00 O ATOM 626 CB HIS A 43 0.780 1.877 -6.494 1.00 0.00 C ATOM 627 CG HIS A 43 0.681 0.544 -7.174 1.00 0.00 C ATOM 628 ND1 HIS A 43 0.203 0.373 -8.459 1.00 0.00 N ATOM 629 CD2 HIS A 43 1.024 -0.688 -6.739 1.00 0.00 C ATOM 630 CE1 HIS A 43 0.260 -0.906 -8.781 1.00 0.00 C ATOM 631 NE2 HIS A 43 0.756 -1.572 -7.756 1.00 0.00 N ATOM 0 H HIS A 43 -1.686 1.442 -6.882 1.00 0.00 H new ATOM 0 HA HIS A 43 -0.122 3.820 -6.402 1.00 0.00 H new ATOM 0 HB2 HIS A 43 1.796 2.256 -6.609 1.00 0.00 H new ATOM 0 HB3 HIS A 43 0.609 1.741 -5.426 1.00 0.00 H new ATOM 0 HD1 HIS A 43 -0.140 1.119 -9.064 1.00 0.00 H new ATOM 0 HD2 HIS A 43 1.434 -0.933 -5.770 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -0.047 -1.334 -9.724 1.00 0.00 H new ATOM 640 N PRO A 44 1.224 4.073 -8.653 1.00 0.00 N ATOM 641 CA PRO A 44 1.673 4.479 -9.987 1.00 0.00 C ATOM 642 C PRO A 44 2.128 3.285 -10.819 1.00 0.00 C ATOM 643 O PRO A 44 1.954 3.260 -12.037 1.00 0.00 O ATOM 644 CB PRO A 44 2.857 5.417 -9.709 1.00 0.00 C ATOM 645 CG PRO A 44 2.731 5.796 -8.271 1.00 0.00 C ATOM 646 CD PRO A 44 2.078 4.629 -7.593 1.00 0.00 C ATOM 0 HA PRO A 44 0.874 4.950 -10.559 1.00 0.00 H new ATOM 0 HB2 PRO A 44 3.807 4.919 -9.903 1.00 0.00 H new ATOM 0 HB3 PRO A 44 2.821 6.296 -10.352 1.00 0.00 H new ATOM 0 HG2 PRO A 44 3.708 6.004 -7.835 1.00 0.00 H new ATOM 0 HG3 PRO A 44 2.132 6.699 -8.156 1.00 0.00 H new ATOM 0 HD2 PRO A 44 2.811 3.903 -7.242 1.00 0.00 H new ATOM 0 HD3 PRO A 44 1.496 4.939 -6.725 1.00 0.00 H new ATOM 654 N GLY A 45 2.712 2.297 -10.148 1.00 0.00 N ATOM 655 CA GLY A 45 3.186 1.109 -10.833 1.00 0.00 C ATOM 656 C GLY A 45 4.126 0.284 -9.977 1.00 0.00 C ATOM 657 O GLY A 45 5.175 -0.162 -10.446 1.00 0.00 O ATOM 0 H GLY A 45 2.865 2.299 -9.140 1.00 0.00 H new ATOM 0 HA2 GLY A 45 2.333 0.497 -11.125 1.00 0.00 H new ATOM 0 HA3 GLY A 45 3.697 1.401 -11.750 1.00 0.00 H new ATOM 661 N GLY A 46 3.752 0.081 -8.717 1.00 0.00 N ATOM 662 CA GLY A 46 4.580 -0.693 -7.809 1.00 0.00 C ATOM 663 C GLY A 46 5.720 0.115 -7.227 1.00 0.00 C ATOM 664 O GLY A 46 6.881 -0.286 -7.311 1.00 0.00 O ATOM 0 H GLY A 46 2.889 0.439 -8.308 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.962 -1.078 -6.998 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.984 -1.556 -8.338 1.00 0.00 H new ATOM 668 N PHE A 47 5.387 1.255 -6.630 1.00 0.00 N ATOM 669 CA PHE A 47 6.387 2.125 -6.022 1.00 0.00 C ATOM 670 C PHE A 47 7.103 1.388 -4.881 1.00 0.00 C ATOM 671 O PHE A 47 7.669 0.317 -5.101 1.00 0.00 O ATOM 672 CB PHE A 47 5.719 3.415 -5.528 1.00 0.00 C ATOM 673 CG PHE A 47 4.408 3.193 -4.821 1.00 0.00 C ATOM 674 CD1 PHE A 47 4.155 2.012 -4.134 1.00 0.00 C ATOM 675 CD2 PHE A 47 3.423 4.168 -4.847 1.00 0.00 C ATOM 676 CE1 PHE A 47 2.950 1.813 -3.492 1.00 0.00 C ATOM 677 CE2 PHE A 47 2.216 3.972 -4.206 1.00 0.00 C ATOM 678 CZ PHE A 47 1.981 2.793 -3.527 1.00 0.00 C ATOM 0 H PHE A 47 4.430 1.598 -6.554 1.00 0.00 H new ATOM 0 HA PHE A 47 7.137 2.395 -6.765 1.00 0.00 H new ATOM 0 HB2 PHE A 47 6.402 3.930 -4.852 1.00 0.00 H new ATOM 0 HB3 PHE A 47 5.554 4.076 -6.379 1.00 0.00 H new ATOM 0 HD1 PHE A 47 4.910 1.241 -4.102 1.00 0.00 H new ATOM 0 HD2 PHE A 47 3.602 5.093 -5.375 1.00 0.00 H new ATOM 0 HE1 PHE A 47 2.766 0.890 -2.962 1.00 0.00 H new ATOM 0 HE2 PHE A 47 1.457 4.740 -4.236 1.00 0.00 H new ATOM 0 HZ PHE A 47 1.038 2.639 -3.023 1.00 0.00 H new ATOM 688 N GLU A 48 7.076 1.937 -3.663 1.00 0.00 N ATOM 689 CA GLU A 48 7.726 1.276 -2.535 1.00 0.00 C ATOM 690 C GLU A 48 6.906 1.441 -1.255 1.00 0.00 C ATOM 691 O GLU A 48 5.919 2.175 -1.227 1.00 0.00 O ATOM 692 CB GLU A 48 9.136 1.834 -2.328 1.00 0.00 C ATOM 693 CG GLU A 48 9.181 3.350 -2.233 1.00 0.00 C ATOM 694 CD GLU A 48 9.769 3.994 -3.474 1.00 0.00 C ATOM 695 OE1 GLU A 48 11.003 4.186 -3.516 1.00 0.00 O ATOM 696 OE2 GLU A 48 8.996 4.307 -4.404 1.00 0.00 O ATOM 0 H GLU A 48 6.619 2.821 -3.438 1.00 0.00 H new ATOM 0 HA GLU A 48 7.795 0.213 -2.765 1.00 0.00 H new ATOM 0 HB2 GLU A 48 9.556 1.408 -1.417 1.00 0.00 H new ATOM 0 HB3 GLU A 48 9.771 1.511 -3.153 1.00 0.00 H new ATOM 0 HG2 GLU A 48 8.172 3.731 -2.074 1.00 0.00 H new ATOM 0 HG3 GLU A 48 9.772 3.639 -1.364 1.00 0.00 H new ATOM 703 N TYR A 49 7.326 0.746 -0.200 1.00 0.00 N ATOM 704 CA TYR A 49 6.643 0.800 1.089 1.00 0.00 C ATOM 705 C TYR A 49 7.534 0.331 2.214 1.00 0.00 C ATOM 706 O TYR A 49 8.601 -0.245 2.003 1.00 0.00 O ATOM 707 CB TYR A 49 5.363 -0.028 1.070 1.00 0.00 C ATOM 708 CG TYR A 49 5.534 -1.492 0.736 1.00 0.00 C ATOM 709 CD1 TYR A 49 6.787 -2.063 0.548 1.00 0.00 C ATOM 710 CD2 TYR A 49 4.421 -2.311 0.626 1.00 0.00 C ATOM 711 CE1 TYR A 49 6.922 -3.402 0.259 1.00 0.00 C ATOM 712 CE2 TYR A 49 4.547 -3.649 0.334 1.00 0.00 C ATOM 713 CZ TYR A 49 5.802 -4.194 0.151 1.00 0.00 C ATOM 714 OH TYR A 49 5.941 -5.531 -0.137 1.00 0.00 O ATOM 0 H TYR A 49 8.142 0.135 -0.214 1.00 0.00 H new ATOM 0 HA TYR A 49 6.387 1.845 1.265 1.00 0.00 H new ATOM 0 HB2 TYR A 49 4.888 0.049 2.048 1.00 0.00 H new ATOM 0 HB3 TYR A 49 4.678 0.413 0.346 1.00 0.00 H new ATOM 0 HD1 TYR A 49 7.670 -1.446 0.630 1.00 0.00 H new ATOM 0 HD2 TYR A 49 3.437 -1.891 0.772 1.00 0.00 H new ATOM 0 HE1 TYR A 49 7.904 -3.830 0.117 1.00 0.00 H new ATOM 0 HE2 TYR A 49 3.668 -4.271 0.248 1.00 0.00 H new ATOM 0 HH TYR A 49 5.814 -6.057 0.680 1.00 0.00 H new ATOM 724 N SER A 50 7.066 0.586 3.414 1.00 0.00 N ATOM 725 CA SER A 50 7.774 0.198 4.613 1.00 0.00 C ATOM 726 C SER A 50 6.771 -0.208 5.668 1.00 0.00 C ATOM 727 O SER A 50 6.459 0.554 6.583 1.00 0.00 O ATOM 728 CB SER A 50 8.639 1.335 5.122 1.00 0.00 C ATOM 729 OG SER A 50 8.987 2.225 4.077 1.00 0.00 O ATOM 0 H SER A 50 6.184 1.068 3.587 1.00 0.00 H new ATOM 0 HA SER A 50 8.428 -0.643 4.384 1.00 0.00 H new ATOM 0 HB2 SER A 50 8.107 1.878 5.903 1.00 0.00 H new ATOM 0 HB3 SER A 50 9.544 0.931 5.575 1.00 0.00 H new ATOM 0 HG SER A 50 8.182 2.682 3.755 1.00 0.00 H new ATOM 735 N ASN A 51 6.248 -1.406 5.510 1.00 0.00 N ATOM 736 CA ASN A 51 5.248 -1.924 6.423 1.00 0.00 C ATOM 737 C ASN A 51 5.707 -1.816 7.864 1.00 0.00 C ATOM 738 O ASN A 51 6.816 -2.220 8.219 1.00 0.00 O ATOM 739 CB ASN A 51 4.888 -3.367 6.099 1.00 0.00 C ATOM 740 CG ASN A 51 4.542 -3.566 4.635 1.00 0.00 C ATOM 741 OD1 ASN A 51 5.410 -3.855 3.813 1.00 0.00 O ATOM 742 ND2 ASN A 51 3.265 -3.409 4.303 1.00 0.00 N ATOM 0 H ASN A 51 6.500 -2.043 4.754 1.00 0.00 H new ATOM 0 HA ASN A 51 4.356 -1.311 6.296 1.00 0.00 H new ATOM 0 HB2 ASN A 51 5.724 -4.014 6.362 1.00 0.00 H new ATOM 0 HB3 ASN A 51 4.042 -3.674 6.714 1.00 0.00 H new ATOM 0 HD21 ASN A 51 2.972 -3.528 3.333 1.00 0.00 H new ATOM 0 HD22 ASN A 51 2.578 -3.169 5.018 1.00 0.00 H new ATOM 749 N GLY A 52 4.836 -1.259 8.679 1.00 0.00 N ATOM 750 CA GLY A 52 5.135 -1.081 10.088 1.00 0.00 C ATOM 751 C GLY A 52 5.276 0.382 10.470 1.00 0.00 C ATOM 752 O GLY A 52 4.920 1.264 9.688 1.00 0.00 O ATOM 0 H GLY A 52 3.917 -0.922 8.393 1.00 0.00 H new ATOM 0 HA2 GLY A 52 4.344 -1.535 10.685 1.00 0.00 H new ATOM 0 HA3 GLY A 52 6.058 -1.607 10.330 1.00 0.00 H new ATOM 756 N PRO A 53 5.799 0.674 11.672 1.00 0.00 N ATOM 757 CA PRO A 53 5.983 2.051 12.142 1.00 0.00 C ATOM 758 C PRO A 53 6.833 2.878 11.184 1.00 0.00 C ATOM 759 O PRO A 53 7.857 2.413 10.686 1.00 0.00 O ATOM 760 CB PRO A 53 6.697 1.890 13.493 1.00 0.00 C ATOM 761 CG PRO A 53 7.211 0.490 13.505 1.00 0.00 C ATOM 762 CD PRO A 53 6.255 -0.308 12.666 1.00 0.00 C ATOM 0 HA PRO A 53 5.034 2.582 12.216 1.00 0.00 H new ATOM 0 HB2 PRO A 53 7.511 2.608 13.595 1.00 0.00 H new ATOM 0 HB3 PRO A 53 6.012 2.064 14.323 1.00 0.00 H new ATOM 0 HG2 PRO A 53 8.221 0.442 13.099 1.00 0.00 H new ATOM 0 HG3 PRO A 53 7.257 0.100 14.522 1.00 0.00 H new ATOM 0 HD2 PRO A 53 6.744 -1.162 12.197 1.00 0.00 H new ATOM 0 HD3 PRO A 53 5.427 -0.700 13.257 1.00 0.00 H new ATOM 770 N CYS A 54 6.398 4.107 10.930 1.00 0.00 N ATOM 771 CA CYS A 54 7.114 5.005 10.031 1.00 0.00 C ATOM 772 C CYS A 54 6.642 6.444 10.212 1.00 0.00 C ATOM 773 O CYS A 54 7.352 7.275 10.777 1.00 0.00 O ATOM 774 CB CYS A 54 6.919 4.567 8.578 1.00 0.00 C ATOM 775 SG CYS A 54 7.721 5.654 7.354 1.00 0.00 S ATOM 0 H CYS A 54 5.551 4.505 11.335 1.00 0.00 H new ATOM 0 HA CYS A 54 8.175 4.958 10.276 1.00 0.00 H new ATOM 0 HB2 CYS A 54 7.309 3.556 8.460 1.00 0.00 H new ATOM 0 HB3 CYS A 54 5.851 4.524 8.364 1.00 0.00 H new ATOM 780 N GLU A 55 5.437 6.732 9.729 1.00 0.00 N ATOM 781 CA GLU A 55 4.870 8.071 9.840 1.00 0.00 C ATOM 782 C GLU A 55 4.615 8.433 11.300 1.00 0.00 C ATOM 783 O GLU A 55 5.034 9.534 11.717 1.00 0.00 O ATOM 784 CB GLU A 55 3.567 8.166 9.042 1.00 0.00 C ATOM 785 CG GLU A 55 2.900 9.529 9.123 1.00 0.00 C ATOM 786 CD GLU A 55 1.757 9.562 10.120 1.00 0.00 C ATOM 787 OE1 GLU A 55 0.909 8.645 10.080 1.00 0.00 O ATOM 788 OE2 GLU A 55 1.709 10.505 10.937 1.00 0.00 O ATOM 789 OXT GLU A 55 4.000 7.613 12.013 1.00 0.00 O ATOM 0 H GLU A 55 4.835 6.057 9.258 1.00 0.00 H new ATOM 0 HA GLU A 55 5.590 8.779 9.429 1.00 0.00 H new ATOM 0 HB2 GLU A 55 3.773 7.934 7.997 1.00 0.00 H new ATOM 0 HB3 GLU A 55 2.872 7.409 9.406 1.00 0.00 H new ATOM 0 HG2 GLU A 55 3.642 10.276 9.403 1.00 0.00 H new ATOM 0 HG3 GLU A 55 2.525 9.805 8.137 1.00 0.00 H new