USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 333 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 CYS SG : rot -101:sc= -0.209 USER MOD Set 1.2: A 38 HIS : no HE2:sc= -0.374 K(o=0.2,f=-0.8) USER MOD Set 1.3: A 55 CYS SG : rot 99:sc= 0.376 USER MOD Set 1.4: A 58 CYS SG : rot 52:sc= 0.409 USER MOD Set 2.1: A 17 CYS SG : rot 173:sc= -2.96! USER MOD Set 2.2: A 20 CYS SG : rot -48:sc= -2.81 USER MOD Set 2.3: A 41 HIS : no HD1:sc= -2.1! K(o=-10!,f=-11) USER MOD Set 2.4: A 44 CYS SG : rot 110:sc= -2.14 USER MOD Single : A 16 ASN : amide:sc= -0.408 K(o=-0.41,f=-2.2!) USER MOD Single : A 25 HIS : no HE2:sc= -0.22 X(o=-0.22,f=-0.5) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc= -0.284 X(o=-0.28,f=-0.0033) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 MET CE :methyl 159:sc= -0.0625 (180deg=-0.488) USER MOD Single : A 50 LYS NZ :NH3+ -121:sc= 0.949 (180deg=-0.54) USER MOD Single : A 53 TYR OH : rot 30:sc= -0.223 USER MOD ----------------------------------------------------------------- ATOM 93 N ASN A 16 -7.266 -2.842 5.710 1.00 0.00 N ATOM 94 CA ASN A 16 -7.645 -1.523 5.215 1.00 0.00 C ATOM 95 C ASN A 16 -6.404 -0.702 4.888 1.00 0.00 C ATOM 96 O ASN A 16 -5.296 -1.026 5.320 1.00 0.00 O ATOM 97 CB ASN A 16 -8.545 -0.777 6.221 1.00 0.00 C ATOM 98 CG ASN A 16 -7.914 -0.565 7.593 1.00 0.00 C ATOM 99 OD1 ASN A 16 -6.697 -0.455 7.734 1.00 0.00 O ATOM 100 ND2 ASN A 16 -8.748 -0.498 8.619 1.00 0.00 N ATOM 0 HA ASN A 16 -8.222 -1.662 4.301 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -8.810 0.194 5.802 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -9.473 -1.335 6.344 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -8.386 -0.351 9.561 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -9.752 -0.593 8.467 1.00 0.00 H new ATOM 107 N CYS A 17 -6.593 0.346 4.102 1.00 0.00 N ATOM 108 CA CYS A 17 -5.491 1.188 3.659 1.00 0.00 C ATOM 109 C CYS A 17 -5.385 2.455 4.505 1.00 0.00 C ATOM 110 O CYS A 17 -6.213 3.355 4.373 1.00 0.00 O ATOM 111 CB CYS A 17 -5.700 1.591 2.199 1.00 0.00 C ATOM 112 SG CYS A 17 -4.472 2.789 1.594 1.00 0.00 S ATOM 0 H CYS A 17 -7.507 0.636 3.755 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.571 0.613 3.767 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.663 0.698 1.575 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.697 2.017 2.087 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.626 2.959 0.314 1.00 0.00 H new ATOM 117 N PRO A 18 -4.344 2.569 5.351 1.00 0.00 N ATOM 118 CA PRO A 18 -4.091 3.789 6.130 1.00 0.00 C ATOM 119 C PRO A 18 -3.532 4.911 5.252 1.00 0.00 C ATOM 120 O PRO A 18 -3.556 6.082 5.627 1.00 0.00 O ATOM 121 CB PRO A 18 -3.058 3.337 7.171 1.00 0.00 C ATOM 122 CG PRO A 18 -2.336 2.211 6.516 1.00 0.00 C ATOM 123 CD PRO A 18 -3.355 1.509 5.650 1.00 0.00 C ATOM 0 HA PRO A 18 -4.998 4.199 6.575 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -2.377 4.147 7.432 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.540 3.016 8.095 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -1.502 2.578 5.917 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -1.920 1.530 7.259 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.904 1.113 4.740 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -3.813 0.668 6.171 1.00 0.00 H new ATOM 131 N ILE A 19 -3.047 4.536 4.064 1.00 0.00 N ATOM 132 CA ILE A 19 -2.461 5.497 3.126 1.00 0.00 C ATOM 133 C ILE A 19 -3.490 6.553 2.706 1.00 0.00 C ATOM 134 O ILE A 19 -3.128 7.670 2.347 1.00 0.00 O ATOM 135 CB ILE A 19 -1.896 4.791 1.858 1.00 0.00 C ATOM 136 CG1 ILE A 19 -0.940 3.650 2.249 1.00 0.00 C ATOM 137 CG2 ILE A 19 -1.178 5.797 0.954 1.00 0.00 C ATOM 138 CD1 ILE A 19 0.306 4.110 2.978 1.00 0.00 C ATOM 0 H ILE A 19 -3.049 3.572 3.730 1.00 0.00 H new ATOM 0 HA ILE A 19 -1.638 5.986 3.647 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.735 4.366 1.307 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.476 2.941 2.880 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -0.644 3.114 1.348 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -0.791 5.284 0.074 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -1.879 6.572 0.643 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.353 6.253 1.501 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.927 3.247 3.218 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.867 4.795 2.343 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.022 4.620 3.899 1.00 0.00 H new ATOM 150 N CYS A 20 -4.776 6.202 2.763 1.00 0.00 N ATOM 151 CA CYS A 20 -5.838 7.142 2.392 1.00 0.00 C ATOM 152 C CYS A 20 -7.168 6.768 3.051 1.00 0.00 C ATOM 153 O CYS A 20 -8.225 7.220 2.619 1.00 0.00 O ATOM 154 CB CYS A 20 -5.999 7.200 0.866 1.00 0.00 C ATOM 155 SG CYS A 20 -6.617 5.661 0.115 1.00 0.00 S ATOM 0 H CYS A 20 -5.106 5.284 3.059 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.548 8.129 2.753 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.682 8.012 0.616 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -5.035 7.446 0.420 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.935 4.652 0.570 1.00 0.00 H new ATOM 160 N LEU A 21 -7.100 5.947 4.106 1.00 0.00 N ATOM 161 CA LEU A 21 -8.290 5.542 4.871 1.00 0.00 C ATOM 162 C LEU A 21 -9.345 4.890 3.967 1.00 0.00 C ATOM 163 O LEU A 21 -10.547 5.100 4.143 1.00 0.00 O ATOM 164 CB LEU A 21 -8.877 6.760 5.606 1.00 0.00 C ATOM 165 CG LEU A 21 -7.896 7.484 6.549 1.00 0.00 C ATOM 166 CD1 LEU A 21 -8.559 8.697 7.194 1.00 0.00 C ATOM 167 CD2 LEU A 21 -7.359 6.526 7.612 1.00 0.00 C ATOM 0 H LEU A 21 -6.228 5.547 4.453 1.00 0.00 H new ATOM 0 HA LEU A 21 -7.987 4.795 5.605 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.239 7.473 4.865 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -9.741 6.435 6.185 1.00 0.00 H new ATOM 0 HG LEU A 21 -7.053 7.837 5.956 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.848 9.192 7.855 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -8.878 9.393 6.418 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -9.426 8.374 7.770 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -6.669 7.058 8.266 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -8.188 6.134 8.201 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -6.837 5.701 7.128 1.00 0.00 H new ATOM 179 N GLU A 22 -8.883 4.070 3.021 1.00 0.00 N ATOM 180 CA GLU A 22 -9.771 3.405 2.059 1.00 0.00 C ATOM 181 C GLU A 22 -9.692 1.885 2.194 1.00 0.00 C ATOM 182 O GLU A 22 -8.859 1.364 2.938 1.00 0.00 O ATOM 183 CB GLU A 22 -9.418 3.828 0.625 1.00 0.00 C ATOM 184 CG GLU A 22 -9.692 5.300 0.331 1.00 0.00 C ATOM 185 CD GLU A 22 -11.171 5.648 0.379 1.00 0.00 C ATOM 186 OE1 GLU A 22 -11.701 5.881 1.484 1.00 0.00 O ATOM 187 OE2 GLU A 22 -11.809 5.695 -0.693 1.00 0.00 O ATOM 0 H GLU A 22 -7.895 3.848 2.899 1.00 0.00 H new ATOM 0 HA GLU A 22 -10.793 3.712 2.278 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -8.363 3.622 0.445 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -9.987 3.216 -0.075 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -9.156 5.915 1.053 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -9.297 5.548 -0.654 1.00 0.00 H new ATOM 194 N ASP A 23 -10.546 1.191 1.447 1.00 0.00 N ATOM 195 CA ASP A 23 -10.662 -0.269 1.521 1.00 0.00 C ATOM 196 C ASP A 23 -9.412 -0.980 0.995 1.00 0.00 C ATOM 197 O ASP A 23 -8.667 -0.434 0.177 1.00 0.00 O ATOM 198 CB ASP A 23 -11.893 -0.735 0.723 1.00 0.00 C ATOM 199 CG ASP A 23 -12.042 -2.252 0.692 1.00 0.00 C ATOM 200 OD1 ASP A 23 -12.496 -2.825 1.702 1.00 0.00 O ATOM 201 OD2 ASP A 23 -11.710 -2.879 -0.345 1.00 0.00 O ATOM 0 H ASP A 23 -11.179 1.621 0.772 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.772 -0.532 2.573 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -12.790 -0.296 1.160 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -11.820 -0.361 -0.298 1.00 0.00 H new ATOM 206 N ILE A 24 -9.189 -2.193 1.505 1.00 0.00 N ATOM 207 CA ILE A 24 -8.165 -3.105 1.012 1.00 0.00 C ATOM 208 C ILE A 24 -8.585 -4.541 1.326 1.00 0.00 C ATOM 209 O ILE A 24 -9.241 -4.791 2.337 1.00 0.00 O ATOM 210 CB ILE A 24 -6.763 -2.801 1.627 1.00 0.00 C ATOM 211 CG1 ILE A 24 -5.978 -1.836 0.721 1.00 0.00 C ATOM 212 CG2 ILE A 24 -5.963 -4.079 1.877 1.00 0.00 C ATOM 213 CD1 ILE A 24 -4.574 -1.546 1.201 1.00 0.00 C ATOM 0 H ILE A 24 -9.726 -2.572 2.285 1.00 0.00 H new ATOM 0 HA ILE A 24 -8.074 -2.969 -0.066 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.923 -2.324 2.594 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -5.928 -2.257 -0.283 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -6.527 -0.897 0.646 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -4.994 -3.824 2.305 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -6.508 -4.720 2.570 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.816 -4.606 0.934 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.088 -0.859 0.509 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.614 -1.095 2.192 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.006 -2.475 1.248 1.00 0.00 H new ATOM 225 N HIS A 25 -8.236 -5.472 0.446 1.00 0.00 N ATOM 226 CA HIS A 25 -8.546 -6.888 0.641 1.00 0.00 C ATOM 227 C HIS A 25 -7.477 -7.765 -0.006 1.00 0.00 C ATOM 228 O HIS A 25 -6.439 -7.267 -0.438 1.00 0.00 O ATOM 229 CB HIS A 25 -9.942 -7.217 0.085 1.00 0.00 C ATOM 230 CG HIS A 25 -11.057 -6.891 1.035 1.00 0.00 C ATOM 231 ND1 HIS A 25 -11.815 -5.744 0.950 1.00 0.00 N ATOM 232 CD2 HIS A 25 -11.541 -7.579 2.099 1.00 0.00 C ATOM 233 CE1 HIS A 25 -12.710 -5.741 1.916 1.00 0.00 C ATOM 234 NE2 HIS A 25 -12.567 -6.840 2.625 1.00 0.00 N ATOM 0 H HIS A 25 -7.733 -5.271 -0.418 1.00 0.00 H new ATOM 0 HA HIS A 25 -8.551 -7.097 1.711 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -10.094 -6.666 -0.843 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -9.985 -8.278 -0.163 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -11.701 -5.012 0.249 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -11.184 -8.531 2.463 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.440 -4.966 2.096 1.00 0.00 H new ATOM 243 N THR A 26 -7.746 -9.068 -0.076 1.00 0.00 N ATOM 244 CA THR A 26 -6.764 -10.050 -0.537 1.00 0.00 C ATOM 245 C THR A 26 -6.346 -9.829 -1.996 1.00 0.00 C ATOM 246 O THR A 26 -5.325 -10.352 -2.430 1.00 0.00 O ATOM 247 CB THR A 26 -7.310 -11.488 -0.375 1.00 0.00 C ATOM 248 OG1 THR A 26 -8.563 -11.620 -1.066 1.00 0.00 O ATOM 249 CG2 THR A 26 -7.498 -11.839 1.100 1.00 0.00 C ATOM 0 H THR A 26 -8.646 -9.472 0.184 1.00 0.00 H new ATOM 0 HA THR A 26 -5.881 -9.915 0.088 1.00 0.00 H new ATOM 0 HB THR A 26 -6.583 -12.177 -0.805 1.00 0.00 H new ATOM 0 HG1 THR A 26 -8.901 -12.534 -0.960 1.00 0.00 H new ATOM 0 HG21 THR A 26 -7.883 -12.855 1.186 1.00 0.00 H new ATOM 0 HG22 THR A 26 -6.540 -11.769 1.616 1.00 0.00 H new ATOM 0 HG23 THR A 26 -8.205 -11.144 1.552 1.00 0.00 H new ATOM 257 N SER A 27 -7.139 -9.066 -2.743 1.00 0.00 N ATOM 258 CA SER A 27 -6.862 -8.814 -4.156 1.00 0.00 C ATOM 259 C SER A 27 -5.476 -8.183 -4.355 1.00 0.00 C ATOM 260 O SER A 27 -5.314 -6.977 -4.178 1.00 0.00 O ATOM 261 CB SER A 27 -7.942 -7.895 -4.743 1.00 0.00 C ATOM 262 OG SER A 27 -9.245 -8.402 -4.494 1.00 0.00 O ATOM 0 H SER A 27 -7.981 -8.610 -2.393 1.00 0.00 H new ATOM 0 HA SER A 27 -6.873 -9.772 -4.676 1.00 0.00 H new ATOM 0 HB2 SER A 27 -7.849 -6.899 -4.310 1.00 0.00 H new ATOM 0 HB3 SER A 27 -7.789 -7.792 -5.817 1.00 0.00 H new ATOM 0 HG SER A 27 -9.911 -7.795 -4.878 1.00 0.00 H new ATOM 268 N ARG A 28 -4.486 -9.002 -4.725 1.00 0.00 N ATOM 269 CA ARG A 28 -3.126 -8.508 -4.974 1.00 0.00 C ATOM 270 C ARG A 28 -3.089 -7.702 -6.268 1.00 0.00 C ATOM 271 O ARG A 28 -2.264 -6.802 -6.436 1.00 0.00 O ATOM 272 CB ARG A 28 -2.100 -9.656 -5.068 1.00 0.00 C ATOM 273 CG ARG A 28 -1.950 -10.489 -3.795 1.00 0.00 C ATOM 274 CD ARG A 28 -3.010 -11.577 -3.694 1.00 0.00 C ATOM 275 NE ARG A 28 -2.957 -12.271 -2.408 1.00 0.00 N ATOM 276 CZ ARG A 28 -3.832 -13.198 -2.014 1.00 0.00 C ATOM 277 NH1 ARG A 28 -4.816 -13.581 -2.820 1.00 0.00 N ATOM 278 NH2 ARG A 28 -3.717 -13.742 -0.809 1.00 0.00 N ATOM 0 H ARG A 28 -4.599 -10.007 -4.859 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.855 -7.877 -4.128 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.389 -10.317 -5.885 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.128 -9.235 -5.327 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.960 -10.945 -3.775 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.017 -9.836 -2.925 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -3.998 -11.136 -3.828 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.870 -12.296 -4.501 1.00 0.00 H new ATOM 0 HE ARG A 28 -2.200 -12.030 -1.769 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.907 -13.166 -3.747 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.481 -14.290 -2.512 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.962 -13.451 -0.188 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.384 -14.451 -0.504 1.00 0.00 H new ATOM 292 N VAL A 29 -3.983 -8.050 -7.191 1.00 0.00 N ATOM 293 CA VAL A 29 -4.093 -7.339 -8.460 1.00 0.00 C ATOM 294 C VAL A 29 -4.490 -5.887 -8.214 1.00 0.00 C ATOM 295 O VAL A 29 -4.002 -4.972 -8.876 1.00 0.00 O ATOM 296 CB VAL A 29 -5.126 -8.013 -9.398 1.00 0.00 C ATOM 297 CG1 VAL A 29 -5.175 -7.311 -10.753 1.00 0.00 C ATOM 298 CG2 VAL A 29 -4.806 -9.498 -9.564 1.00 0.00 C ATOM 0 H VAL A 29 -4.642 -8.821 -7.082 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.119 -7.373 -8.947 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.112 -7.923 -8.942 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -5.908 -7.804 -11.392 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -5.459 -6.268 -10.612 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -4.193 -7.359 -11.223 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -5.541 -9.957 -10.226 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -3.811 -9.610 -9.994 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.838 -9.988 -8.591 1.00 0.00 H new ATOM 308 N VAL A 30 -5.367 -5.684 -7.238 1.00 0.00 N ATOM 309 CA VAL A 30 -5.778 -4.344 -6.841 1.00 0.00 C ATOM 310 C VAL A 30 -4.744 -3.751 -5.889 1.00 0.00 C ATOM 311 O VAL A 30 -4.095 -2.748 -6.197 1.00 0.00 O ATOM 312 CB VAL A 30 -7.166 -4.358 -6.151 1.00 0.00 C ATOM 313 CG1 VAL A 30 -7.590 -2.948 -5.742 1.00 0.00 C ATOM 314 CG2 VAL A 30 -8.213 -4.995 -7.065 1.00 0.00 C ATOM 0 H VAL A 30 -5.808 -6.434 -6.706 1.00 0.00 H new ATOM 0 HA VAL A 30 -5.851 -3.734 -7.741 1.00 0.00 H new ATOM 0 HB VAL A 30 -7.088 -4.960 -5.245 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -8.567 -2.987 -5.260 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -6.859 -2.536 -5.047 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -7.647 -2.314 -6.627 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -9.181 -4.996 -6.564 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -8.284 -4.424 -7.990 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.921 -6.020 -7.293 1.00 0.00 H new ATOM 324 N ALA A 31 -4.586 -4.398 -4.739 1.00 0.00 N ATOM 325 CA ALA A 31 -3.626 -3.977 -3.731 1.00 0.00 C ATOM 326 C ALA A 31 -2.249 -4.567 -4.025 1.00 0.00 C ATOM 327 O ALA A 31 -1.980 -5.729 -3.723 1.00 0.00 O ATOM 328 CB ALA A 31 -4.108 -4.381 -2.340 1.00 0.00 C ATOM 0 H ALA A 31 -5.120 -5.228 -4.482 1.00 0.00 H new ATOM 0 HA ALA A 31 -3.541 -2.891 -3.760 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -3.380 -4.060 -1.595 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.069 -3.908 -2.136 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.220 -5.464 -2.294 1.00 0.00 H new ATOM 334 N HIS A 32 -1.397 -3.754 -4.641 1.00 0.00 N ATOM 335 CA HIS A 32 -0.040 -4.157 -4.995 1.00 0.00 C ATOM 336 C HIS A 32 0.760 -4.499 -3.734 1.00 0.00 C ATOM 337 O HIS A 32 0.599 -3.854 -2.695 1.00 0.00 O ATOM 338 CB HIS A 32 0.646 -3.023 -5.774 1.00 0.00 C ATOM 339 CG HIS A 32 1.965 -3.403 -6.383 1.00 0.00 C ATOM 340 ND1 HIS A 32 2.151 -3.543 -7.742 1.00 0.00 N ATOM 341 CD2 HIS A 32 3.170 -3.653 -5.817 1.00 0.00 C ATOM 342 CE1 HIS A 32 3.407 -3.864 -7.983 1.00 0.00 C ATOM 343 NE2 HIS A 32 4.046 -3.936 -6.831 1.00 0.00 N ATOM 0 H HIS A 32 -1.627 -2.797 -4.909 1.00 0.00 H new ATOM 0 HA HIS A 32 -0.083 -5.046 -5.624 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.023 -2.685 -6.566 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.799 -2.177 -5.103 1.00 0.00 H new ATOM 0 HD2 HIS A 32 3.398 -3.633 -4.761 1.00 0.00 H new ATOM 0 HE1 HIS A 32 3.839 -4.038 -8.957 1.00 0.00 H new ATOM 0 HE2 HIS A 32 5.033 -4.165 -6.714 1.00 0.00 H new ATOM 352 N VAL A 33 1.620 -5.509 -3.835 1.00 0.00 N ATOM 353 CA VAL A 33 2.414 -5.974 -2.700 1.00 0.00 C ATOM 354 C VAL A 33 3.719 -5.182 -2.570 1.00 0.00 C ATOM 355 O VAL A 33 4.577 -5.231 -3.455 1.00 0.00 O ATOM 356 CB VAL A 33 2.753 -7.481 -2.833 1.00 0.00 C ATOM 357 CG1 VAL A 33 3.480 -7.987 -1.585 1.00 0.00 C ATOM 358 CG2 VAL A 33 1.492 -8.303 -3.097 1.00 0.00 C ATOM 0 H VAL A 33 1.786 -6.025 -4.699 1.00 0.00 H new ATOM 0 HA VAL A 33 1.809 -5.817 -1.807 1.00 0.00 H new ATOM 0 HB VAL A 33 3.420 -7.602 -3.687 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.708 -9.047 -1.701 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.407 -7.429 -1.453 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.844 -7.846 -0.711 1.00 0.00 H new ATOM 0 HG21 VAL A 33 1.757 -9.357 -3.186 1.00 0.00 H new ATOM 0 HG22 VAL A 33 0.793 -8.173 -2.270 1.00 0.00 H new ATOM 0 HG23 VAL A 33 1.025 -7.966 -4.023 1.00 0.00 H new ATOM 368 N LEU A 34 3.852 -4.448 -1.470 1.00 0.00 N ATOM 369 CA LEU A 34 5.095 -3.749 -1.135 1.00 0.00 C ATOM 370 C LEU A 34 6.210 -4.747 -0.811 1.00 0.00 C ATOM 371 O LEU A 34 5.941 -5.853 -0.336 1.00 0.00 O ATOM 372 CB LEU A 34 4.895 -2.814 0.075 1.00 0.00 C ATOM 373 CG LEU A 34 4.147 -1.503 -0.203 1.00 0.00 C ATOM 374 CD1 LEU A 34 4.048 -0.656 1.065 1.00 0.00 C ATOM 375 CD2 LEU A 34 4.838 -0.719 -1.314 1.00 0.00 C ATOM 0 H LEU A 34 3.106 -4.319 -0.786 1.00 0.00 H new ATOM 0 HA LEU A 34 5.378 -3.157 -2.005 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.353 -3.362 0.846 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.875 -2.570 0.486 1.00 0.00 H new ATOM 0 HG LEU A 34 3.137 -1.750 -0.529 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.514 0.268 0.844 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.509 -1.212 1.833 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.050 -0.420 1.424 1.00 0.00 H new ATOM 0 HD21 LEU A 34 4.294 0.208 -1.498 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.860 -0.487 -1.014 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.855 -1.317 -2.225 1.00 0.00 H new ATOM 387 N PRO A 35 7.480 -4.364 -1.050 1.00 0.00 N ATOM 388 CA PRO A 35 8.645 -5.186 -0.683 1.00 0.00 C ATOM 389 C PRO A 35 8.693 -5.469 0.820 1.00 0.00 C ATOM 390 O PRO A 35 9.363 -6.399 1.270 1.00 0.00 O ATOM 391 CB PRO A 35 9.849 -4.325 -1.106 1.00 0.00 C ATOM 392 CG PRO A 35 9.307 -3.377 -2.120 1.00 0.00 C ATOM 393 CD PRO A 35 7.885 -3.108 -1.716 1.00 0.00 C ATOM 0 HA PRO A 35 8.622 -6.164 -1.164 1.00 0.00 H new ATOM 0 HB2 PRO A 35 10.272 -3.793 -0.254 1.00 0.00 H new ATOM 0 HB3 PRO A 35 10.646 -4.939 -1.526 1.00 0.00 H new ATOM 0 HG2 PRO A 35 9.888 -2.455 -2.142 1.00 0.00 H new ATOM 0 HG3 PRO A 35 9.354 -3.807 -3.121 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.812 -2.254 -1.043 1.00 0.00 H new ATOM 0 HD3 PRO A 35 7.256 -2.889 -2.579 1.00 0.00 H new ATOM 401 N CYS A 36 7.970 -4.654 1.587 1.00 0.00 N ATOM 402 CA CYS A 36 7.935 -4.776 3.044 1.00 0.00 C ATOM 403 C CYS A 36 6.669 -5.521 3.491 1.00 0.00 C ATOM 404 O CYS A 36 6.252 -5.429 4.643 1.00 0.00 O ATOM 405 CB CYS A 36 8.007 -3.379 3.674 1.00 0.00 C ATOM 406 SG CYS A 36 8.251 -3.346 5.482 1.00 0.00 S ATOM 0 H CYS A 36 7.396 -3.895 1.219 1.00 0.00 H new ATOM 0 HA CYS A 36 8.794 -5.356 3.380 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.823 -2.829 3.204 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.086 -2.845 3.439 1.00 0.00 H new ATOM 0 HG CYS A 36 7.115 -3.112 6.069 1.00 0.00 H new ATOM 411 N GLY A 37 6.044 -6.238 2.550 1.00 0.00 N ATOM 412 CA GLY A 37 4.972 -7.170 2.883 1.00 0.00 C ATOM 413 C GLY A 37 3.613 -6.522 3.110 1.00 0.00 C ATOM 414 O GLY A 37 2.709 -7.158 3.655 1.00 0.00 O ATOM 0 H GLY A 37 6.265 -6.188 1.555 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.881 -7.900 2.079 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.252 -7.719 3.782 1.00 0.00 H new ATOM 418 N HIS A 38 3.451 -5.270 2.694 1.00 0.00 N ATOM 419 CA HIS A 38 2.165 -4.573 2.852 1.00 0.00 C ATOM 420 C HIS A 38 1.407 -4.518 1.532 1.00 0.00 C ATOM 421 O HIS A 38 2.004 -4.637 0.470 1.00 0.00 O ATOM 422 CB HIS A 38 2.365 -3.151 3.364 1.00 0.00 C ATOM 423 CG HIS A 38 3.259 -3.055 4.547 1.00 0.00 C ATOM 424 ND1 HIS A 38 3.125 -3.815 5.685 1.00 0.00 N ATOM 425 CD2 HIS A 38 4.326 -2.259 4.750 1.00 0.00 C ATOM 426 CE1 HIS A 38 4.101 -3.459 6.526 1.00 0.00 C ATOM 427 NE2 HIS A 38 4.855 -2.514 6.000 1.00 0.00 N ATOM 0 H HIS A 38 4.182 -4.716 2.248 1.00 0.00 H new ATOM 0 HA HIS A 38 1.585 -5.139 3.581 1.00 0.00 H new ATOM 0 HB2 HIS A 38 2.776 -2.541 2.560 1.00 0.00 H new ATOM 0 HB3 HIS A 38 1.394 -2.728 3.620 1.00 0.00 H new ATOM 0 HD1 HIS A 38 2.410 -4.522 5.856 1.00 0.00 H new ATOM 0 HD2 HIS A 38 4.708 -1.535 4.046 1.00 0.00 H new ATOM 0 HE1 HIS A 38 4.252 -3.888 7.506 1.00 0.00 H new ATOM 435 N LEU A 39 0.093 -4.352 1.611 1.00 0.00 N ATOM 436 CA LEU A 39 -0.749 -4.227 0.431 1.00 0.00 C ATOM 437 C LEU A 39 -1.260 -2.793 0.276 1.00 0.00 C ATOM 438 O LEU A 39 -1.621 -2.145 1.261 1.00 0.00 O ATOM 439 CB LEU A 39 -1.927 -5.197 0.553 1.00 0.00 C ATOM 440 CG LEU A 39 -1.556 -6.689 0.483 1.00 0.00 C ATOM 441 CD1 LEU A 39 -2.764 -7.568 0.811 1.00 0.00 C ATOM 442 CD2 LEU A 39 -0.997 -7.036 -0.895 1.00 0.00 C ATOM 0 H LEU A 39 -0.417 -4.300 2.493 1.00 0.00 H new ATOM 0 HA LEU A 39 -0.161 -4.471 -0.454 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -2.435 -5.009 1.499 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -2.641 -4.979 -0.241 1.00 0.00 H new ATOM 0 HG LEU A 39 -0.785 -6.883 1.228 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -2.476 -8.618 0.755 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -3.116 -7.342 1.817 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -3.562 -7.372 0.095 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.740 -8.095 -0.927 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.747 -6.821 -1.656 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.105 -6.440 -1.086 1.00 0.00 H new ATOM 454 N LEU A 40 -1.261 -2.299 -0.962 1.00 0.00 N ATOM 455 CA LEU A 40 -1.835 -0.990 -1.296 1.00 0.00 C ATOM 456 C LEU A 40 -2.165 -0.915 -2.789 1.00 0.00 C ATOM 457 O LEU A 40 -1.399 -1.387 -3.622 1.00 0.00 O ATOM 458 CB LEU A 40 -0.902 0.177 -0.896 1.00 0.00 C ATOM 459 CG LEU A 40 0.606 -0.124 -0.812 1.00 0.00 C ATOM 460 CD1 LEU A 40 1.131 -0.726 -2.110 1.00 0.00 C ATOM 461 CD2 LEU A 40 1.373 1.149 -0.459 1.00 0.00 C ATOM 0 H LEU A 40 -0.865 -2.792 -1.762 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.754 -0.886 -0.719 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.046 0.985 -1.613 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.226 0.551 0.075 1.00 0.00 H new ATOM 0 HG LEU A 40 0.761 -0.863 -0.025 1.00 0.00 H new ATOM 0 HD11 LEU A 40 2.198 -0.925 -2.013 1.00 0.00 H new ATOM 0 HD12 LEU A 40 0.605 -1.658 -2.318 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.965 -0.026 -2.929 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.439 0.928 -0.402 1.00 0.00 H new ATOM 0 HD22 LEU A 40 1.200 1.903 -1.227 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.028 1.526 0.504 1.00 0.00 H new ATOM 473 N HIS A 41 -3.316 -0.324 -3.114 1.00 0.00 N ATOM 474 CA HIS A 41 -3.756 -0.192 -4.511 1.00 0.00 C ATOM 475 C HIS A 41 -2.722 0.535 -5.375 1.00 0.00 C ATOM 476 O HIS A 41 -1.842 1.229 -4.860 1.00 0.00 O ATOM 477 CB HIS A 41 -5.121 0.520 -4.615 1.00 0.00 C ATOM 478 CG HIS A 41 -5.558 1.202 -3.365 1.00 0.00 C ATOM 479 ND1 HIS A 41 -6.254 0.593 -2.351 1.00 0.00 N ATOM 480 CD2 HIS A 41 -5.333 2.463 -2.959 1.00 0.00 C ATOM 481 CE1 HIS A 41 -6.416 1.491 -1.374 1.00 0.00 C ATOM 482 NE2 HIS A 41 -5.863 2.652 -1.692 1.00 0.00 N ATOM 0 H HIS A 41 -3.963 0.072 -2.432 1.00 0.00 H new ATOM 0 HA HIS A 41 -3.864 -1.207 -4.893 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -5.073 1.256 -5.418 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -5.878 -0.212 -4.898 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -4.816 3.217 -3.534 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -6.931 1.295 -0.445 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -5.834 3.501 -1.127 1.00 0.00 H new ATOM 490 N ARG A 42 -2.888 0.389 -6.693 1.00 0.00 N ATOM 491 CA ARG A 42 -1.942 0.888 -7.701 1.00 0.00 C ATOM 492 C ARG A 42 -1.440 2.298 -7.387 1.00 0.00 C ATOM 493 O ARG A 42 -0.251 2.500 -7.128 1.00 0.00 O ATOM 494 CB ARG A 42 -2.611 0.893 -9.083 1.00 0.00 C ATOM 495 CG ARG A 42 -3.226 -0.441 -9.491 1.00 0.00 C ATOM 496 CD ARG A 42 -2.182 -1.542 -9.605 1.00 0.00 C ATOM 497 NE ARG A 42 -2.773 -2.798 -10.067 1.00 0.00 N ATOM 498 CZ ARG A 42 -2.145 -3.682 -10.840 1.00 0.00 C ATOM 499 NH1 ARG A 42 -0.890 -3.475 -11.216 1.00 0.00 N ATOM 500 NH2 ARG A 42 -2.777 -4.783 -11.218 1.00 0.00 N ATOM 0 H ARG A 42 -3.695 -0.086 -7.098 1.00 0.00 H new ATOM 0 HA ARG A 42 -1.082 0.218 -7.691 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -3.389 1.656 -9.093 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -1.871 1.182 -9.830 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -3.980 -0.731 -8.759 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -3.737 -0.327 -10.447 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -1.399 -1.232 -10.297 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -1.708 -1.697 -8.636 1.00 0.00 H new ATOM 0 HE ARG A 42 -3.728 -3.010 -9.778 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -0.399 -2.634 -10.913 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -0.416 -4.157 -11.808 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -3.737 -4.949 -10.917 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -2.303 -5.465 -11.810 1.00 0.00 H new ATOM 514 N THR A 43 -2.353 3.263 -7.408 1.00 0.00 N ATOM 515 CA THR A 43 -2.006 4.663 -7.191 1.00 0.00 C ATOM 516 C THR A 43 -1.296 4.847 -5.855 1.00 0.00 C ATOM 517 O THR A 43 -0.244 5.480 -5.776 1.00 0.00 O ATOM 518 CB THR A 43 -3.270 5.550 -7.237 1.00 0.00 C ATOM 519 OG1 THR A 43 -4.281 4.997 -6.379 1.00 0.00 O ATOM 520 CG2 THR A 43 -3.807 5.664 -8.661 1.00 0.00 C ATOM 0 H THR A 43 -3.346 3.099 -7.574 1.00 0.00 H new ATOM 0 HA THR A 43 -1.330 4.966 -7.990 1.00 0.00 H new ATOM 0 HB THR A 43 -3.002 6.548 -6.891 1.00 0.00 H new ATOM 0 HG1 THR A 43 -5.081 5.563 -6.409 1.00 0.00 H new ATOM 0 HG21 THR A 43 -4.697 6.294 -8.665 1.00 0.00 H new ATOM 0 HG22 THR A 43 -3.046 6.108 -9.303 1.00 0.00 H new ATOM 0 HG23 THR A 43 -4.063 4.672 -9.034 1.00 0.00 H new ATOM 528 N CYS A 44 -1.866 4.255 -4.814 1.00 0.00 N ATOM 529 CA CYS A 44 -1.308 4.346 -3.468 1.00 0.00 C ATOM 530 C CYS A 44 0.091 3.724 -3.404 1.00 0.00 C ATOM 531 O CYS A 44 0.921 4.136 -2.594 1.00 0.00 O ATOM 532 CB CYS A 44 -2.252 3.677 -2.462 1.00 0.00 C ATOM 533 SG CYS A 44 -3.120 4.840 -1.362 1.00 0.00 S ATOM 0 H CYS A 44 -2.721 3.702 -4.875 1.00 0.00 H new ATOM 0 HA CYS A 44 -1.209 5.400 -3.207 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -2.991 3.092 -3.009 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -1.679 2.978 -1.853 1.00 0.00 H new ATOM 0 HG CYS A 44 -4.382 4.872 -1.673 1.00 0.00 H new ATOM 538 N TYR A 45 0.345 2.740 -4.265 1.00 0.00 N ATOM 539 CA TYR A 45 1.660 2.108 -4.351 1.00 0.00 C ATOM 540 C TYR A 45 2.674 3.090 -4.917 1.00 0.00 C ATOM 541 O TYR A 45 3.725 3.336 -4.318 1.00 0.00 O ATOM 542 CB TYR A 45 1.594 0.852 -5.237 1.00 0.00 C ATOM 543 CG TYR A 45 2.952 0.240 -5.552 1.00 0.00 C ATOM 544 CD1 TYR A 45 3.726 -0.333 -4.551 1.00 0.00 C ATOM 545 CD2 TYR A 45 3.460 0.238 -6.851 1.00 0.00 C ATOM 546 CE1 TYR A 45 4.959 -0.891 -4.828 1.00 0.00 C ATOM 547 CE2 TYR A 45 4.694 -0.321 -7.136 1.00 0.00 C ATOM 548 CZ TYR A 45 5.440 -0.883 -6.119 1.00 0.00 C ATOM 549 OH TYR A 45 6.667 -1.449 -6.393 1.00 0.00 O ATOM 0 H TYR A 45 -0.345 2.362 -4.915 1.00 0.00 H new ATOM 0 HA TYR A 45 1.971 1.813 -3.349 1.00 0.00 H new ATOM 0 HB2 TYR A 45 0.976 0.103 -4.741 1.00 0.00 H new ATOM 0 HB3 TYR A 45 1.097 1.107 -6.173 1.00 0.00 H new ATOM 0 HD1 TYR A 45 3.357 -0.342 -3.536 1.00 0.00 H new ATOM 0 HD2 TYR A 45 2.881 0.680 -7.648 1.00 0.00 H new ATOM 0 HE1 TYR A 45 5.544 -1.332 -4.035 1.00 0.00 H new ATOM 0 HE2 TYR A 45 5.071 -0.318 -8.148 1.00 0.00 H new ATOM 0 HH TYR A 45 6.861 -1.362 -7.350 1.00 0.00 H new ATOM 559 N GLU A 46 2.338 3.657 -6.069 1.00 0.00 N ATOM 560 CA GLU A 46 3.220 4.583 -6.762 1.00 0.00 C ATOM 561 C GLU A 46 3.478 5.821 -5.912 1.00 0.00 C ATOM 562 O GLU A 46 4.617 6.252 -5.781 1.00 0.00 O ATOM 563 CB GLU A 46 2.620 4.967 -8.120 1.00 0.00 C ATOM 564 CG GLU A 46 2.471 3.781 -9.069 1.00 0.00 C ATOM 565 CD GLU A 46 1.824 4.155 -10.392 1.00 0.00 C ATOM 566 OE1 GLU A 46 2.475 4.839 -11.204 1.00 0.00 O ATOM 567 OE2 GLU A 46 0.665 3.756 -10.632 1.00 0.00 O ATOM 0 H GLU A 46 1.452 3.488 -6.545 1.00 0.00 H new ATOM 0 HA GLU A 46 4.177 4.090 -6.934 1.00 0.00 H new ATOM 0 HB2 GLU A 46 1.642 5.423 -7.962 1.00 0.00 H new ATOM 0 HB3 GLU A 46 3.252 5.722 -8.589 1.00 0.00 H new ATOM 0 HG2 GLU A 46 3.454 3.351 -9.261 1.00 0.00 H new ATOM 0 HG3 GLU A 46 1.874 3.008 -8.585 1.00 0.00 H new ATOM 574 N GLU A 47 2.420 6.370 -5.320 1.00 0.00 N ATOM 575 CA GLU A 47 2.535 7.543 -4.455 1.00 0.00 C ATOM 576 C GLU A 47 3.449 7.273 -3.258 1.00 0.00 C ATOM 577 O GLU A 47 4.419 8.003 -3.037 1.00 0.00 O ATOM 578 CB GLU A 47 1.147 7.970 -3.968 1.00 0.00 C ATOM 579 CG GLU A 47 0.245 8.479 -5.084 1.00 0.00 C ATOM 580 CD GLU A 47 0.754 9.775 -5.698 1.00 0.00 C ATOM 581 OE1 GLU A 47 0.649 10.832 -5.036 1.00 0.00 O ATOM 582 OE2 GLU A 47 1.260 9.748 -6.840 1.00 0.00 O ATOM 0 H GLU A 47 1.468 6.019 -5.424 1.00 0.00 H new ATOM 0 HA GLU A 47 2.980 8.348 -5.040 1.00 0.00 H new ATOM 0 HB2 GLU A 47 0.665 7.123 -3.479 1.00 0.00 H new ATOM 0 HB3 GLU A 47 1.258 8.751 -3.216 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.168 7.718 -5.861 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -0.760 8.636 -4.692 1.00 0.00 H new ATOM 589 N MET A 48 3.152 6.217 -2.496 1.00 0.00 N ATOM 590 CA MET A 48 3.920 5.912 -1.289 1.00 0.00 C ATOM 591 C MET A 48 5.389 5.699 -1.640 1.00 0.00 C ATOM 592 O MET A 48 6.287 6.154 -0.928 1.00 0.00 O ATOM 593 CB MET A 48 3.381 4.656 -0.586 1.00 0.00 C ATOM 594 CG MET A 48 3.936 4.463 0.827 1.00 0.00 C ATOM 595 SD MET A 48 4.228 2.735 1.243 1.00 0.00 S ATOM 596 CE MET A 48 5.625 2.377 0.176 1.00 0.00 C ATOM 0 H MET A 48 2.392 5.565 -2.692 1.00 0.00 H new ATOM 0 HA MET A 48 3.821 6.760 -0.611 1.00 0.00 H new ATOM 0 HB2 MET A 48 2.294 4.715 -0.536 1.00 0.00 H new ATOM 0 HB3 MET A 48 3.625 3.780 -1.187 1.00 0.00 H new ATOM 0 HG2 MET A 48 4.870 5.016 0.922 1.00 0.00 H new ATOM 0 HG3 MET A 48 3.238 4.891 1.547 1.00 0.00 H new ATOM 0 HE1 MET A 48 6.160 1.507 0.557 1.00 0.00 H new ATOM 0 HE2 MET A 48 5.269 2.170 -0.833 1.00 0.00 H new ATOM 0 HE3 MET A 48 6.296 3.236 0.155 1.00 0.00 H new ATOM 606 N LEU A 49 5.615 5.010 -2.753 1.00 0.00 N ATOM 607 CA LEU A 49 6.961 4.689 -3.213 1.00 0.00 C ATOM 608 C LEU A 49 7.633 5.917 -3.833 1.00 0.00 C ATOM 609 O LEU A 49 8.857 6.061 -3.781 1.00 0.00 O ATOM 610 CB LEU A 49 6.896 3.541 -4.231 1.00 0.00 C ATOM 611 CG LEU A 49 8.253 2.996 -4.701 1.00 0.00 C ATOM 612 CD1 LEU A 49 9.044 2.420 -3.528 1.00 0.00 C ATOM 613 CD2 LEU A 49 8.055 1.948 -5.792 1.00 0.00 C ATOM 0 H LEU A 49 4.874 4.659 -3.360 1.00 0.00 H new ATOM 0 HA LEU A 49 7.560 4.377 -2.357 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.327 2.721 -3.792 1.00 0.00 H new ATOM 0 HB3 LEU A 49 6.340 3.884 -5.104 1.00 0.00 H new ATOM 0 HG LEU A 49 8.830 3.821 -5.119 1.00 0.00 H new ATOM 0 HD11 LEU A 49 10.001 2.040 -3.886 1.00 0.00 H new ATOM 0 HD12 LEU A 49 9.217 3.201 -2.788 1.00 0.00 H new ATOM 0 HD13 LEU A 49 8.479 1.607 -3.072 1.00 0.00 H new ATOM 0 HD21 LEU A 49 9.025 1.571 -6.115 1.00 0.00 H new ATOM 0 HD22 LEU A 49 7.458 1.124 -5.401 1.00 0.00 H new ATOM 0 HD23 LEU A 49 7.540 2.399 -6.640 1.00 0.00 H new ATOM 625 N LYS A 50 6.822 6.797 -4.414 1.00 0.00 N ATOM 626 CA LYS A 50 7.312 8.029 -5.031 1.00 0.00 C ATOM 627 C LYS A 50 7.907 8.950 -3.971 1.00 0.00 C ATOM 628 O LYS A 50 9.040 9.426 -4.104 1.00 0.00 O ATOM 629 CB LYS A 50 6.161 8.729 -5.769 1.00 0.00 C ATOM 630 CG LYS A 50 6.496 10.117 -6.296 1.00 0.00 C ATOM 631 CD LYS A 50 5.314 10.726 -7.044 1.00 0.00 C ATOM 632 CE LYS A 50 5.544 12.196 -7.362 1.00 0.00 C ATOM 633 NZ LYS A 50 5.660 13.017 -6.128 1.00 0.00 N ATOM 0 H LYS A 50 5.811 6.678 -4.471 1.00 0.00 H new ATOM 0 HA LYS A 50 8.095 7.784 -5.749 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.849 8.103 -6.605 1.00 0.00 H new ATOM 0 HB3 LYS A 50 5.309 8.807 -5.094 1.00 0.00 H new ATOM 0 HG2 LYS A 50 6.777 10.765 -5.466 1.00 0.00 H new ATOM 0 HG3 LYS A 50 7.358 10.058 -6.960 1.00 0.00 H new ATOM 0 HD2 LYS A 50 5.147 10.176 -7.970 1.00 0.00 H new ATOM 0 HD3 LYS A 50 4.411 10.621 -6.443 1.00 0.00 H new ATOM 0 HE2 LYS A 50 6.452 12.302 -7.955 1.00 0.00 H new ATOM 0 HE3 LYS A 50 4.720 12.569 -7.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 4.923 13.751 -6.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 5.541 12.408 -5.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 6.597 13.467 -6.097 1.00 0.00 H new ATOM 647 N GLU A 51 7.139 9.186 -2.915 1.00 0.00 N ATOM 648 CA GLU A 51 7.620 9.941 -1.765 1.00 0.00 C ATOM 649 C GLU A 51 8.637 9.111 -0.986 1.00 0.00 C ATOM 650 O GLU A 51 9.575 9.649 -0.394 1.00 0.00 O ATOM 651 CB GLU A 51 6.444 10.349 -0.866 1.00 0.00 C ATOM 652 CG GLU A 51 5.727 11.623 -1.311 1.00 0.00 C ATOM 653 CD GLU A 51 5.363 11.638 -2.789 1.00 0.00 C ATOM 654 OE1 GLU A 51 4.356 11.009 -3.165 1.00 0.00 O ATOM 655 OE2 GLU A 51 6.080 12.297 -3.578 1.00 0.00 O ATOM 0 H GLU A 51 6.175 8.863 -2.831 1.00 0.00 H new ATOM 0 HA GLU A 51 8.110 10.849 -2.115 1.00 0.00 H new ATOM 0 HB2 GLU A 51 5.723 9.532 -0.836 1.00 0.00 H new ATOM 0 HB3 GLU A 51 6.810 10.488 0.151 1.00 0.00 H new ATOM 0 HG2 GLU A 51 4.818 11.742 -0.721 1.00 0.00 H new ATOM 0 HG3 GLU A 51 6.363 12.481 -1.094 1.00 0.00 H new ATOM 662 N GLY A 52 8.449 7.794 -1.011 1.00 0.00 N ATOM 663 CA GLY A 52 9.371 6.883 -0.357 1.00 0.00 C ATOM 664 C GLY A 52 9.433 7.099 1.141 1.00 0.00 C ATOM 665 O GLY A 52 10.508 7.023 1.746 1.00 0.00 O ATOM 0 H GLY A 52 7.665 7.338 -1.478 1.00 0.00 H new ATOM 0 HA2 GLY A 52 9.068 5.856 -0.561 1.00 0.00 H new ATOM 0 HA3 GLY A 52 10.367 7.012 -0.781 1.00 0.00 H new ATOM 669 N TYR A 53 8.282 7.380 1.743 1.00 0.00 N ATOM 670 CA TYR A 53 8.213 7.612 3.181 1.00 0.00 C ATOM 671 C TYR A 53 8.005 6.295 3.930 1.00 0.00 C ATOM 672 O TYR A 53 7.979 5.220 3.323 1.00 0.00 O ATOM 673 CB TYR A 53 7.109 8.629 3.526 1.00 0.00 C ATOM 674 CG TYR A 53 5.700 8.214 3.129 1.00 0.00 C ATOM 675 CD1 TYR A 53 5.243 8.388 1.829 1.00 0.00 C ATOM 676 CD2 TYR A 53 4.822 7.668 4.062 1.00 0.00 C ATOM 677 CE1 TYR A 53 3.959 8.030 1.468 1.00 0.00 C ATOM 678 CE2 TYR A 53 3.536 7.305 3.707 1.00 0.00 C ATOM 679 CZ TYR A 53 3.110 7.488 2.409 1.00 0.00 C ATOM 680 OH TYR A 53 1.829 7.133 2.051 1.00 0.00 O ATOM 0 H TYR A 53 7.387 7.452 1.259 1.00 0.00 H new ATOM 0 HA TYR A 53 9.164 8.037 3.503 1.00 0.00 H new ATOM 0 HB2 TYR A 53 7.128 8.811 4.600 1.00 0.00 H new ATOM 0 HB3 TYR A 53 7.343 9.575 3.038 1.00 0.00 H new ATOM 0 HD1 TYR A 53 5.904 8.811 1.087 1.00 0.00 H new ATOM 0 HD2 TYR A 53 5.151 7.526 5.081 1.00 0.00 H new ATOM 0 HE1 TYR A 53 3.621 8.174 0.452 1.00 0.00 H new ATOM 0 HE2 TYR A 53 2.869 6.880 4.443 1.00 0.00 H new ATOM 0 HH TYR A 53 1.814 6.871 1.107 1.00 0.00 H new ATOM 690 N ARG A 54 7.843 6.392 5.245 1.00 0.00 N ATOM 691 CA ARG A 54 7.765 5.208 6.101 1.00 0.00 C ATOM 692 C ARG A 54 6.404 4.534 5.952 1.00 0.00 C ATOM 693 O ARG A 54 5.390 5.206 5.769 1.00 0.00 O ATOM 694 CB ARG A 54 8.028 5.561 7.581 1.00 0.00 C ATOM 695 CG ARG A 54 6.945 6.424 8.237 1.00 0.00 C ATOM 696 CD ARG A 54 6.971 7.870 7.747 1.00 0.00 C ATOM 697 NE ARG A 54 8.054 8.655 8.354 1.00 0.00 N ATOM 698 CZ ARG A 54 9.223 8.945 7.765 1.00 0.00 C ATOM 699 NH1 ARG A 54 9.600 8.336 6.642 1.00 0.00 N ATOM 700 NH2 ARG A 54 10.044 9.811 8.340 1.00 0.00 N ATOM 0 H ARG A 54 7.763 7.278 5.744 1.00 0.00 H new ATOM 0 HA ARG A 54 8.542 4.514 5.780 1.00 0.00 H new ATOM 0 HB2 ARG A 54 8.129 4.636 8.148 1.00 0.00 H new ATOM 0 HB3 ARG A 54 8.982 6.084 7.651 1.00 0.00 H new ATOM 0 HG2 ARG A 54 5.966 5.992 8.030 1.00 0.00 H new ATOM 0 HG3 ARG A 54 7.078 6.408 9.319 1.00 0.00 H new ATOM 0 HD2 ARG A 54 7.084 7.880 6.663 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.015 8.343 7.972 1.00 0.00 H new ATOM 0 HE ARG A 54 7.905 9.008 9.299 1.00 0.00 H new ATOM 0 HH11 ARG A 54 8.995 7.635 6.214 1.00 0.00 H new ATOM 0 HH12 ARG A 54 10.493 8.571 6.210 1.00 0.00 H new ATOM 0 HH21 ARG A 54 9.785 10.251 9.223 1.00 0.00 H new ATOM 0 HH22 ARG A 54 10.936 10.038 7.900 1.00 0.00 H new ATOM 714 N CYS A 55 6.393 3.213 6.025 1.00 0.00 N ATOM 715 CA CYS A 55 5.167 2.441 5.865 1.00 0.00 C ATOM 716 C CYS A 55 4.385 2.339 7.175 1.00 0.00 C ATOM 717 O CYS A 55 4.772 1.588 8.072 1.00 0.00 O ATOM 718 CB CYS A 55 5.485 1.037 5.349 1.00 0.00 C ATOM 719 SG CYS A 55 6.992 0.285 6.029 1.00 0.00 S ATOM 0 H CYS A 55 7.225 2.648 6.195 1.00 0.00 H new ATOM 0 HA CYS A 55 4.547 2.966 5.139 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.640 0.385 5.573 1.00 0.00 H new ATOM 0 HB3 CYS A 55 5.577 1.078 4.264 1.00 0.00 H new ATOM 0 HG CYS A 55 6.674 -0.531 6.990 1.00 0.00 H new ATOM 724 N PRO A 56 3.249 3.062 7.288 1.00 0.00 N ATOM 725 CA PRO A 56 2.406 3.027 8.493 1.00 0.00 C ATOM 726 C PRO A 56 1.743 1.660 8.684 1.00 0.00 C ATOM 727 O PRO A 56 1.218 1.354 9.757 1.00 0.00 O ATOM 728 CB PRO A 56 1.355 4.119 8.230 1.00 0.00 C ATOM 729 CG PRO A 56 1.297 4.238 6.744 1.00 0.00 C ATOM 730 CD PRO A 56 2.695 3.968 6.257 1.00 0.00 C ATOM 0 HA PRO A 56 2.979 3.195 9.405 1.00 0.00 H new ATOM 0 HB2 PRO A 56 0.385 3.843 8.643 1.00 0.00 H new ATOM 0 HB3 PRO A 56 1.641 5.064 8.692 1.00 0.00 H new ATOM 0 HG2 PRO A 56 0.591 3.523 6.322 1.00 0.00 H new ATOM 0 HG3 PRO A 56 0.963 5.231 6.444 1.00 0.00 H new ATOM 0 HD2 PRO A 56 2.694 3.502 5.272 1.00 0.00 H new ATOM 0 HD3 PRO A 56 3.276 4.886 6.175 1.00 0.00 H new ATOM 738 N LEU A 57 1.784 0.831 7.638 1.00 0.00 N ATOM 739 CA LEU A 57 1.195 -0.504 7.691 1.00 0.00 C ATOM 740 C LEU A 57 2.077 -1.445 8.515 1.00 0.00 C ATOM 741 O LEU A 57 1.705 -2.583 8.777 1.00 0.00 O ATOM 742 CB LEU A 57 0.972 -1.074 6.276 1.00 0.00 C ATOM 743 CG LEU A 57 0.047 -0.245 5.356 1.00 0.00 C ATOM 744 CD1 LEU A 57 0.811 0.893 4.678 1.00 0.00 C ATOM 745 CD2 LEU A 57 -0.637 -1.132 4.317 1.00 0.00 C ATOM 0 H LEU A 57 2.220 1.063 6.745 1.00 0.00 H new ATOM 0 HA LEU A 57 0.222 -0.422 8.175 1.00 0.00 H new ATOM 0 HB2 LEU A 57 1.942 -1.176 5.789 1.00 0.00 H new ATOM 0 HB3 LEU A 57 0.556 -2.077 6.370 1.00 0.00 H new ATOM 0 HG LEU A 57 -0.726 0.198 5.984 1.00 0.00 H new ATOM 0 HD11 LEU A 57 0.132 1.457 4.038 1.00 0.00 H new ATOM 0 HD12 LEU A 57 1.227 1.555 5.437 1.00 0.00 H new ATOM 0 HD13 LEU A 57 1.619 0.480 4.074 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -1.281 -0.521 3.684 1.00 0.00 H new ATOM 0 HD22 LEU A 57 0.119 -1.620 3.701 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -1.237 -1.888 4.823 1.00 0.00 H new ATOM 757 N CYS A 58 3.255 -0.961 8.911 1.00 0.00 N ATOM 758 CA CYS A 58 4.133 -1.707 9.816 1.00 0.00 C ATOM 759 C CYS A 58 3.557 -1.675 11.233 1.00 0.00 C ATOM 760 O CYS A 58 3.827 -2.557 12.051 1.00 0.00 O ATOM 761 CB CYS A 58 5.560 -1.132 9.782 1.00 0.00 C ATOM 762 SG CYS A 58 6.771 -2.195 8.942 1.00 0.00 S ATOM 0 H CYS A 58 3.624 -0.056 8.620 1.00 0.00 H new ATOM 0 HA CYS A 58 4.189 -2.745 9.487 1.00 0.00 H new ATOM 0 HB2 CYS A 58 5.537 -0.162 9.284 1.00 0.00 H new ATOM 0 HB3 CYS A 58 5.894 -0.958 10.805 1.00 0.00 H new ATOM 0 HG CYS A 58 6.319 -2.524 7.768 1.00 0.00 H new