USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=14 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 -37:sc= -0.0684 USER MOD Set 1.2: A 38 HIS : no HE2:sc= -0.71 K(o=0.056,f=-1.1) USER MOD Set 1.3: A 55 CYS SG : rot 96:sc= 0.382 USER MOD Set 1.4: A 58 CYS SG : rot 56:sc= 0.453 USER MOD Set 2.1: A 17 CYS SG : rot 167:sc= -2.46! USER MOD Set 2.2: A 20 CYS SG : rot -51:sc= -3.93! USER MOD Set 2.3: A 41 HIS : no HD1:sc= -2.27! K(o=-10!,f=-11) USER MOD Set 2.4: A 44 CYS SG : rot 22:sc= -1.8 USER MOD Single : A 16 ASN : amide:sc= -0.0173 X(o=-0.017,f=-0.058) USER MOD Single : A 25 HIS : no HE2:sc= 0.304 K(o=0.3,f=-1.3) 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= -0.0145 X(o=-0.014,f=0) 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 143:sc= -0.0857 (180deg=-2.41!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 93 N ASN A 16 -6.821 -1.905 6.288 1.00 0.00 N ATOM 94 CA ASN A 16 -7.080 -0.493 6.032 1.00 0.00 C ATOM 95 C ASN A 16 -5.880 0.142 5.340 1.00 0.00 C ATOM 96 O ASN A 16 -4.730 -0.177 5.647 1.00 0.00 O ATOM 97 CB ASN A 16 -7.404 0.253 7.338 1.00 0.00 C ATOM 98 CG ASN A 16 -6.175 0.547 8.190 1.00 0.00 C ATOM 99 OD1 ASN A 16 -5.572 1.616 8.084 1.00 0.00 O ATOM 100 ND2 ASN A 16 -5.787 -0.401 9.030 1.00 0.00 N ATOM 0 HA ASN A 16 -7.947 -0.416 5.376 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -7.902 1.192 7.097 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -8.108 -0.341 7.922 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.964 -0.258 9.616 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -6.311 -1.274 9.091 1.00 0.00 H new ATOM 107 N CYS A 17 -6.150 1.011 4.376 1.00 0.00 N ATOM 108 CA CYS A 17 -5.103 1.769 3.713 1.00 0.00 C ATOM 109 C CYS A 17 -4.877 3.096 4.433 1.00 0.00 C ATOM 110 O CYS A 17 -5.699 4.004 4.315 1.00 0.00 O ATOM 111 CB CYS A 17 -5.498 2.061 2.266 1.00 0.00 C ATOM 112 SG CYS A 17 -4.311 3.125 1.397 1.00 0.00 S ATOM 0 H CYS A 17 -7.091 1.208 4.036 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.188 1.176 3.734 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.594 1.119 1.726 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.479 2.537 2.254 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.561 3.103 0.121 1.00 0.00 H new ATOM 117 N PRO A 18 -3.751 3.256 5.152 1.00 0.00 N ATOM 118 CA PRO A 18 -3.417 4.524 5.810 1.00 0.00 C ATOM 119 C PRO A 18 -2.993 5.581 4.790 1.00 0.00 C ATOM 120 O PRO A 18 -2.915 6.765 5.098 1.00 0.00 O ATOM 121 CB PRO A 18 -2.255 4.152 6.739 1.00 0.00 C ATOM 122 CG PRO A 18 -1.619 2.972 6.086 1.00 0.00 C ATOM 123 CD PRO A 18 -2.735 2.215 5.411 1.00 0.00 C ATOM 0 HA PRO A 18 -4.262 4.959 6.344 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.550 4.977 6.842 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.610 3.908 7.740 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -0.867 3.286 5.362 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -1.112 2.346 6.821 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.399 1.744 4.487 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -3.126 1.423 6.049 1.00 0.00 H new ATOM 131 N ILE A 19 -2.746 5.125 3.562 1.00 0.00 N ATOM 132 CA ILE A 19 -2.298 5.996 2.476 1.00 0.00 C ATOM 133 C ILE A 19 -3.434 6.917 2.005 1.00 0.00 C ATOM 134 O ILE A 19 -3.195 7.891 1.289 1.00 0.00 O ATOM 135 CB ILE A 19 -1.777 5.163 1.268 1.00 0.00 C ATOM 136 CG1 ILE A 19 -0.883 4.000 1.745 1.00 0.00 C ATOM 137 CG2 ILE A 19 -1.010 6.052 0.284 1.00 0.00 C ATOM 138 CD1 ILE A 19 0.386 4.440 2.443 1.00 0.00 C ATOM 0 H ILE A 19 -2.850 4.147 3.293 1.00 0.00 H new ATOM 0 HA ILE A 19 -1.482 6.605 2.866 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.642 4.744 0.754 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.458 3.369 2.423 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -0.617 3.385 0.886 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -0.656 5.448 -0.552 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -1.670 6.836 -0.089 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.158 6.505 0.791 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.957 3.563 2.746 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.985 5.045 1.762 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.131 5.029 3.324 1.00 0.00 H new ATOM 150 N CYS A 20 -4.677 6.597 2.390 1.00 0.00 N ATOM 151 CA CYS A 20 -5.832 7.421 2.003 1.00 0.00 C ATOM 152 C CYS A 20 -7.126 6.954 2.686 1.00 0.00 C ATOM 153 O CYS A 20 -8.217 7.227 2.192 1.00 0.00 O ATOM 154 CB CYS A 20 -6.023 7.397 0.480 1.00 0.00 C ATOM 155 SG CYS A 20 -6.637 5.809 -0.158 1.00 0.00 S ATOM 0 H CYS A 20 -4.908 5.784 2.962 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.622 8.439 2.332 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.721 8.185 0.198 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -5.072 7.627 0.000 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.896 4.843 0.297 1.00 0.00 H new ATOM 160 N LEU A 21 -6.999 6.248 3.818 1.00 0.00 N ATOM 161 CA LEU A 21 -8.164 5.808 4.609 1.00 0.00 C ATOM 162 C LEU A 21 -9.127 4.919 3.798 1.00 0.00 C ATOM 163 O LEU A 21 -10.306 4.807 4.131 1.00 0.00 O ATOM 164 CB LEU A 21 -8.916 7.032 5.161 1.00 0.00 C ATOM 165 CG LEU A 21 -8.085 7.971 6.053 1.00 0.00 C ATOM 166 CD1 LEU A 21 -8.913 9.180 6.487 1.00 0.00 C ATOM 167 CD2 LEU A 21 -7.541 7.223 7.270 1.00 0.00 C ATOM 0 H LEU A 21 -6.100 5.967 4.210 1.00 0.00 H new ATOM 0 HA LEU A 21 -7.785 5.203 5.433 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.305 7.607 4.321 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -9.775 6.682 5.733 1.00 0.00 H new ATOM 0 HG LEU A 21 -7.238 8.331 5.469 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -8.305 9.830 7.117 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.241 9.732 5.606 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -9.784 8.842 7.048 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -6.957 7.907 7.886 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -8.371 6.827 7.855 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -6.906 6.401 6.938 1.00 0.00 H new ATOM 179 N GLU A 22 -8.613 4.259 2.764 1.00 0.00 N ATOM 180 CA GLU A 22 -9.448 3.427 1.886 1.00 0.00 C ATOM 181 C GLU A 22 -9.346 1.951 2.255 1.00 0.00 C ATOM 182 O GLU A 22 -8.386 1.530 2.901 1.00 0.00 O ATOM 183 CB GLU A 22 -9.046 3.621 0.416 1.00 0.00 C ATOM 184 CG GLU A 22 -9.569 4.910 -0.206 1.00 0.00 C ATOM 185 CD GLU A 22 -11.088 4.947 -0.265 1.00 0.00 C ATOM 186 OE1 GLU A 22 -11.672 4.197 -1.076 1.00 0.00 O ATOM 187 OE2 GLU A 22 -11.699 5.717 0.500 1.00 0.00 O ATOM 0 H GLU A 22 -7.626 4.280 2.509 1.00 0.00 H new ATOM 0 HA GLU A 22 -10.482 3.745 2.021 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.958 3.610 0.343 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -9.413 2.775 -0.165 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -9.209 5.762 0.371 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -9.166 5.015 -1.213 1.00 0.00 H new ATOM 194 N ASP A 23 -10.339 1.178 1.826 1.00 0.00 N ATOM 195 CA ASP A 23 -10.366 -0.271 2.044 1.00 0.00 C ATOM 196 C ASP A 23 -9.245 -0.967 1.273 1.00 0.00 C ATOM 197 O ASP A 23 -8.839 -0.513 0.198 1.00 0.00 O ATOM 198 CB ASP A 23 -11.731 -0.842 1.611 1.00 0.00 C ATOM 199 CG ASP A 23 -11.672 -2.320 1.239 1.00 0.00 C ATOM 200 OD1 ASP A 23 -11.796 -3.174 2.135 1.00 0.00 O ATOM 201 OD2 ASP A 23 -11.499 -2.630 0.037 1.00 0.00 O ATOM 0 H ASP A 23 -11.148 1.534 1.318 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.214 -0.456 3.107 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -12.448 -0.706 2.421 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.102 -0.274 0.758 1.00 0.00 H new ATOM 206 N ILE A 24 -8.742 -2.064 1.831 1.00 0.00 N ATOM 207 CA ILE A 24 -7.759 -2.895 1.162 1.00 0.00 C ATOM 208 C ILE A 24 -8.074 -4.377 1.375 1.00 0.00 C ATOM 209 O ILE A 24 -8.159 -4.854 2.511 1.00 0.00 O ATOM 210 CB ILE A 24 -6.324 -2.564 1.655 1.00 0.00 C ATOM 211 CG1 ILE A 24 -5.782 -1.333 0.911 1.00 0.00 C ATOM 212 CG2 ILE A 24 -5.391 -3.755 1.495 1.00 0.00 C ATOM 213 CD1 ILE A 24 -4.357 -0.976 1.270 1.00 0.00 C ATOM 0 H ILE A 24 -9.007 -2.397 2.758 1.00 0.00 H new ATOM 0 HA ILE A 24 -7.806 -2.682 0.094 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.373 -2.335 2.720 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -5.841 -1.515 -0.162 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -6.425 -0.479 1.126 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -4.396 -3.488 1.850 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.770 -4.595 2.077 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.338 -4.037 0.443 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.048 -0.097 0.704 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.294 -0.761 2.337 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.701 -1.812 1.029 1.00 0.00 H new ATOM 225 N HIS A 25 -8.280 -5.088 0.271 1.00 0.00 N ATOM 226 CA HIS A 25 -8.474 -6.535 0.295 1.00 0.00 C ATOM 227 C HIS A 25 -7.168 -7.243 -0.063 1.00 0.00 C ATOM 228 O HIS A 25 -6.179 -6.594 -0.407 1.00 0.00 O ATOM 229 CB HIS A 25 -9.603 -6.942 -0.665 1.00 0.00 C ATOM 230 CG HIS A 25 -10.980 -6.766 -0.090 1.00 0.00 C ATOM 231 ND1 HIS A 25 -11.508 -5.542 0.266 1.00 0.00 N ATOM 232 CD2 HIS A 25 -11.935 -7.681 0.210 1.00 0.00 C ATOM 233 CE1 HIS A 25 -12.721 -5.714 0.758 1.00 0.00 C ATOM 234 NE2 HIS A 25 -13.003 -6.998 0.734 1.00 0.00 N ATOM 0 H HIS A 25 -8.317 -4.680 -0.663 1.00 0.00 H new ATOM 0 HA HIS A 25 -8.765 -6.837 1.301 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -9.522 -6.351 -1.578 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -9.468 -7.986 -0.948 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -11.035 -4.644 0.165 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -11.867 -8.749 0.064 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.372 -4.932 1.119 1.00 0.00 H new ATOM 243 N THR A 26 -7.167 -8.569 0.014 1.00 0.00 N ATOM 244 CA THR A 26 -5.945 -9.347 -0.161 1.00 0.00 C ATOM 245 C THR A 26 -5.511 -9.434 -1.629 1.00 0.00 C ATOM 246 O THR A 26 -4.319 -9.350 -1.927 1.00 0.00 O ATOM 247 CB THR A 26 -6.113 -10.773 0.410 1.00 0.00 C ATOM 248 OG1 THR A 26 -7.247 -11.410 -0.195 1.00 0.00 O ATOM 249 CG2 THR A 26 -6.296 -10.739 1.925 1.00 0.00 C ATOM 0 H THR A 26 -8.000 -9.129 0.197 1.00 0.00 H new ATOM 0 HA THR A 26 -5.165 -8.822 0.390 1.00 0.00 H new ATOM 0 HB THR A 26 -5.209 -11.338 0.183 1.00 0.00 H new ATOM 0 HG1 THR A 26 -7.347 -12.314 0.170 1.00 0.00 H new ATOM 0 HG21 THR A 26 -6.412 -11.756 2.300 1.00 0.00 H new ATOM 0 HG22 THR A 26 -5.422 -10.279 2.387 1.00 0.00 H new ATOM 0 HG23 THR A 26 -7.185 -10.158 2.171 1.00 0.00 H new ATOM 257 N SER A 27 -6.485 -9.592 -2.528 1.00 0.00 N ATOM 258 CA SER A 27 -6.220 -9.833 -3.953 1.00 0.00 C ATOM 259 C SER A 27 -5.138 -8.897 -4.508 1.00 0.00 C ATOM 260 O SER A 27 -5.314 -7.674 -4.533 1.00 0.00 O ATOM 261 CB SER A 27 -7.521 -9.672 -4.755 1.00 0.00 C ATOM 262 OG SER A 27 -7.325 -9.956 -6.134 1.00 0.00 O ATOM 0 H SER A 27 -7.477 -9.557 -2.293 1.00 0.00 H new ATOM 0 HA SER A 27 -5.847 -10.852 -4.053 1.00 0.00 H new ATOM 0 HB2 SER A 27 -8.283 -10.338 -4.351 1.00 0.00 H new ATOM 0 HB3 SER A 27 -7.895 -8.654 -4.642 1.00 0.00 H new ATOM 0 HG SER A 27 -8.172 -9.846 -6.614 1.00 0.00 H new ATOM 268 N ARG A 28 -4.026 -9.489 -4.968 1.00 0.00 N ATOM 269 CA ARG A 28 -2.910 -8.724 -5.539 1.00 0.00 C ATOM 270 C ARG A 28 -3.359 -7.931 -6.767 1.00 0.00 C ATOM 271 O ARG A 28 -2.697 -6.972 -7.171 1.00 0.00 O ATOM 272 CB ARG A 28 -1.737 -9.641 -5.945 1.00 0.00 C ATOM 273 CG ARG A 28 -0.805 -10.078 -4.808 1.00 0.00 C ATOM 274 CD ARG A 28 -1.428 -11.124 -3.883 1.00 0.00 C ATOM 275 NE ARG A 28 -2.027 -10.531 -2.687 1.00 0.00 N ATOM 276 CZ ARG A 28 -1.831 -10.994 -1.446 1.00 0.00 C ATOM 277 NH1 ARG A 28 -1.038 -12.041 -1.236 1.00 0.00 N ATOM 278 NH2 ARG A 28 -2.426 -10.401 -0.421 1.00 0.00 N ATOM 0 H ARG A 28 -3.876 -10.498 -4.955 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.573 -8.039 -4.761 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.146 -10.534 -6.417 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.142 -9.126 -6.699 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.113 -10.482 -5.235 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.526 -9.204 -4.220 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.190 -11.679 -4.430 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.664 -11.841 -3.585 1.00 0.00 H new ATOM 0 HE ARG A 28 -2.630 -9.717 -2.806 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.575 -12.496 -2.023 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.893 -12.389 -0.288 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.031 -9.595 -0.579 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.279 -10.751 0.526 1.00 0.00 H new ATOM 292 N VAL A 29 -4.470 -8.353 -7.373 1.00 0.00 N ATOM 293 CA VAL A 29 -5.014 -7.678 -8.550 1.00 0.00 C ATOM 294 C VAL A 29 -5.298 -6.210 -8.238 1.00 0.00 C ATOM 295 O VAL A 29 -4.909 -5.314 -8.991 1.00 0.00 O ATOM 296 CB VAL A 29 -6.318 -8.354 -9.048 1.00 0.00 C ATOM 297 CG1 VAL A 29 -6.856 -7.650 -10.295 1.00 0.00 C ATOM 298 CG2 VAL A 29 -6.090 -9.841 -9.319 1.00 0.00 C ATOM 0 H VAL A 29 -5.011 -9.161 -7.066 1.00 0.00 H new ATOM 0 HA VAL A 29 -4.265 -7.751 -9.338 1.00 0.00 H new ATOM 0 HB VAL A 29 -7.066 -8.264 -8.261 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -7.771 -8.143 -10.625 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -7.070 -6.607 -10.060 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -6.111 -7.698 -11.090 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.018 -10.294 -9.667 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.321 -9.958 -10.082 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.768 -10.333 -8.401 1.00 0.00 H new ATOM 308 N VAL A 30 -5.965 -5.977 -7.113 1.00 0.00 N ATOM 309 CA VAL A 30 -6.307 -4.626 -6.686 1.00 0.00 C ATOM 310 C VAL A 30 -5.210 -4.060 -5.789 1.00 0.00 C ATOM 311 O VAL A 30 -4.710 -2.955 -6.018 1.00 0.00 O ATOM 312 CB VAL A 30 -7.659 -4.598 -5.926 1.00 0.00 C ATOM 313 CG1 VAL A 30 -8.024 -3.174 -5.504 1.00 0.00 C ATOM 314 CG2 VAL A 30 -8.770 -5.214 -6.779 1.00 0.00 C ATOM 0 H VAL A 30 -6.281 -6.710 -6.478 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.401 -4.012 -7.582 1.00 0.00 H new ATOM 0 HB VAL A 30 -7.550 -5.196 -5.022 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -8.976 -3.184 -4.973 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -7.248 -2.778 -4.849 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -8.109 -2.543 -6.389 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -9.710 -5.185 -6.228 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -8.874 -4.648 -7.705 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -8.518 -6.248 -7.013 1.00 0.00 H new ATOM 324 N ALA A 31 -4.831 -4.836 -4.777 1.00 0.00 N ATOM 325 CA ALA A 31 -3.834 -4.410 -3.804 1.00 0.00 C ATOM 326 C ALA A 31 -2.466 -5.009 -4.122 1.00 0.00 C ATOM 327 O ALA A 31 -2.218 -6.190 -3.872 1.00 0.00 O ATOM 328 CB ALA A 31 -4.275 -4.797 -2.395 1.00 0.00 C ATOM 0 H ALA A 31 -5.204 -5.771 -4.610 1.00 0.00 H new ATOM 0 HA ALA A 31 -3.745 -3.325 -3.858 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -3.522 -4.474 -1.676 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.226 -4.315 -2.166 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.393 -5.879 -2.335 1.00 0.00 H new ATOM 334 N HIS A 32 -1.592 -4.189 -4.695 1.00 0.00 N ATOM 335 CA HIS A 32 -0.220 -4.592 -4.993 1.00 0.00 C ATOM 336 C HIS A 32 0.542 -4.832 -3.691 1.00 0.00 C ATOM 337 O HIS A 32 0.397 -4.067 -2.735 1.00 0.00 O ATOM 338 CB HIS A 32 0.475 -3.501 -5.826 1.00 0.00 C ATOM 339 CG HIS A 32 1.878 -3.837 -6.249 1.00 0.00 C ATOM 340 ND1 HIS A 32 2.184 -4.346 -7.495 1.00 0.00 N ATOM 341 CD2 HIS A 32 3.061 -3.710 -5.599 1.00 0.00 C ATOM 342 CE1 HIS A 32 3.490 -4.515 -7.591 1.00 0.00 C ATOM 343 NE2 HIS A 32 4.043 -4.137 -6.456 1.00 0.00 N ATOM 0 H HIS A 32 -1.812 -3.230 -4.965 1.00 0.00 H new ATOM 0 HA HIS A 32 -0.233 -5.518 -5.569 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.122 -3.306 -6.717 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.495 -2.578 -5.247 1.00 0.00 H new ATOM 0 HD2 HIS A 32 3.204 -3.341 -4.594 1.00 0.00 H new ATOM 0 HE1 HIS A 32 4.016 -4.898 -8.453 1.00 0.00 H new ATOM 0 HE2 HIS A 32 5.041 -4.159 -6.248 1.00 0.00 H new ATOM 352 N VAL A 33 1.349 -5.889 -3.652 1.00 0.00 N ATOM 353 CA VAL A 33 2.098 -6.230 -2.447 1.00 0.00 C ATOM 354 C VAL A 33 3.477 -5.561 -2.442 1.00 0.00 C ATOM 355 O VAL A 33 4.269 -5.719 -3.374 1.00 0.00 O ATOM 356 CB VAL A 33 2.248 -7.767 -2.272 1.00 0.00 C ATOM 357 CG1 VAL A 33 2.984 -8.400 -3.452 1.00 0.00 C ATOM 358 CG2 VAL A 33 2.949 -8.094 -0.952 1.00 0.00 C ATOM 0 H VAL A 33 1.500 -6.522 -4.438 1.00 0.00 H new ATOM 0 HA VAL A 33 1.523 -5.851 -1.602 1.00 0.00 H new ATOM 0 HB VAL A 33 1.246 -8.196 -2.246 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.069 -9.475 -3.293 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.428 -8.212 -4.371 1.00 0.00 H new ATOM 0 HG13 VAL A 33 3.980 -7.965 -3.535 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.044 -9.175 -0.849 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.940 -7.640 -0.944 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.363 -7.700 -0.122 1.00 0.00 H new ATOM 368 N LEU A 34 3.729 -4.775 -1.402 1.00 0.00 N ATOM 369 CA LEU A 34 5.033 -4.156 -1.175 1.00 0.00 C ATOM 370 C LEU A 34 6.053 -5.200 -0.728 1.00 0.00 C ATOM 371 O LEU A 34 5.685 -6.216 -0.135 1.00 0.00 O ATOM 372 CB LEU A 34 4.931 -3.063 -0.099 1.00 0.00 C ATOM 373 CG LEU A 34 4.174 -1.790 -0.502 1.00 0.00 C ATOM 374 CD1 LEU A 34 4.126 -0.811 0.668 1.00 0.00 C ATOM 375 CD2 LEU A 34 4.822 -1.139 -1.725 1.00 0.00 C ATOM 0 H LEU A 34 3.035 -4.547 -0.690 1.00 0.00 H new ATOM 0 HA LEU A 34 5.359 -3.711 -2.115 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.444 -3.489 0.778 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.940 -2.782 0.202 1.00 0.00 H new ATOM 0 HG LEU A 34 3.153 -2.064 -0.767 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.586 0.088 0.369 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.616 -1.277 1.511 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.141 -0.544 0.961 1.00 0.00 H new ATOM 0 HD21 LEU A 34 4.270 -0.239 -1.993 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.854 -0.876 -1.493 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.805 -1.838 -2.561 1.00 0.00 H new ATOM 387 N PRO A 35 7.352 -4.945 -0.976 1.00 0.00 N ATOM 388 CA PRO A 35 8.431 -5.845 -0.549 1.00 0.00 C ATOM 389 C PRO A 35 8.432 -6.070 0.971 1.00 0.00 C ATOM 390 O PRO A 35 8.923 -7.086 1.461 1.00 0.00 O ATOM 391 CB PRO A 35 9.716 -5.122 -0.991 1.00 0.00 C ATOM 392 CG PRO A 35 9.288 -4.139 -2.032 1.00 0.00 C ATOM 393 CD PRO A 35 7.869 -3.765 -1.705 1.00 0.00 C ATOM 0 HA PRO A 35 8.324 -6.838 -0.985 1.00 0.00 H new ATOM 0 HB2 PRO A 35 10.192 -4.619 -0.149 1.00 0.00 H new ATOM 0 HB3 PRO A 35 10.443 -5.827 -1.393 1.00 0.00 H new ATOM 0 HG2 PRO A 35 9.933 -3.260 -2.025 1.00 0.00 H new ATOM 0 HG3 PRO A 35 9.355 -4.575 -3.029 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.824 -2.865 -1.092 1.00 0.00 H new ATOM 0 HD3 PRO A 35 7.290 -3.566 -2.607 1.00 0.00 H new ATOM 401 N CYS A 36 7.865 -5.115 1.711 1.00 0.00 N ATOM 402 CA CYS A 36 7.818 -5.185 3.177 1.00 0.00 C ATOM 403 C CYS A 36 6.546 -5.907 3.642 1.00 0.00 C ATOM 404 O CYS A 36 6.228 -5.921 4.828 1.00 0.00 O ATOM 405 CB CYS A 36 7.891 -3.767 3.768 1.00 0.00 C ATOM 406 SG CYS A 36 8.036 -3.675 5.587 1.00 0.00 S ATOM 0 H CYS A 36 7.430 -4.280 1.319 1.00 0.00 H new ATOM 0 HA CYS A 36 8.675 -5.756 3.533 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.745 -3.253 3.327 1.00 0.00 H new ATOM 0 HB3 CYS A 36 6.998 -3.220 3.465 1.00 0.00 H new ATOM 0 HG CYS A 36 7.315 -4.612 6.128 1.00 0.00 H new ATOM 411 N GLY A 37 5.818 -6.499 2.690 1.00 0.00 N ATOM 412 CA GLY A 37 4.674 -7.341 3.021 1.00 0.00 C ATOM 413 C GLY A 37 3.385 -6.564 3.230 1.00 0.00 C ATOM 414 O GLY A 37 2.465 -7.043 3.895 1.00 0.00 O ATOM 0 H GLY A 37 6.002 -6.409 1.691 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.525 -8.067 2.222 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.899 -7.905 3.926 1.00 0.00 H new ATOM 418 N HIS A 38 3.308 -5.362 2.668 1.00 0.00 N ATOM 419 CA HIS A 38 2.091 -4.546 2.770 1.00 0.00 C ATOM 420 C HIS A 38 1.281 -4.620 1.493 1.00 0.00 C ATOM 421 O HIS A 38 1.809 -4.943 0.438 1.00 0.00 O ATOM 422 CB HIS A 38 2.428 -3.089 3.064 1.00 0.00 C ATOM 423 CG HIS A 38 3.215 -2.915 4.303 1.00 0.00 C ATOM 424 ND1 HIS A 38 2.846 -3.432 5.521 1.00 0.00 N ATOM 425 CD2 HIS A 38 4.384 -2.278 4.499 1.00 0.00 C ATOM 426 CE1 HIS A 38 3.786 -3.100 6.400 1.00 0.00 C ATOM 427 NE2 HIS A 38 4.743 -2.398 5.827 1.00 0.00 N ATOM 0 H HIS A 38 4.065 -4.929 2.140 1.00 0.00 H new ATOM 0 HA HIS A 38 1.502 -4.948 3.594 1.00 0.00 H new ATOM 0 HB2 HIS A 38 2.987 -2.675 2.225 1.00 0.00 H new ATOM 0 HB3 HIS A 38 1.503 -2.517 3.145 1.00 0.00 H new ATOM 0 HD1 HIS A 38 2.003 -3.973 5.716 1.00 0.00 H new ATOM 0 HD2 HIS A 38 4.950 -1.757 3.741 1.00 0.00 H new ATOM 0 HE1 HIS A 38 3.768 -3.370 7.446 1.00 0.00 H new ATOM 435 N LEU A 39 -0.004 -4.339 1.602 1.00 0.00 N ATOM 436 CA LEU A 39 -0.877 -4.265 0.450 1.00 0.00 C ATOM 437 C LEU A 39 -1.344 -2.827 0.241 1.00 0.00 C ATOM 438 O LEU A 39 -1.651 -2.122 1.201 1.00 0.00 O ATOM 439 CB LEU A 39 -2.076 -5.192 0.665 1.00 0.00 C ATOM 440 CG LEU A 39 -1.747 -6.694 0.676 1.00 0.00 C ATOM 441 CD1 LEU A 39 -2.961 -7.511 1.113 1.00 0.00 C ATOM 442 CD2 LEU A 39 -1.259 -7.149 -0.699 1.00 0.00 C ATOM 0 H LEU A 39 -0.470 -4.156 2.491 1.00 0.00 H new ATOM 0 HA LEU A 39 -0.335 -4.583 -0.441 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -2.550 -4.933 1.612 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -2.808 -5.002 -0.120 1.00 0.00 H new ATOM 0 HG LEU A 39 -0.946 -6.861 1.397 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -2.705 -8.571 1.113 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -3.260 -7.209 2.117 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -3.785 -7.337 0.421 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.032 -8.215 -0.670 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -2.036 -6.964 -1.441 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.361 -6.593 -0.968 1.00 0.00 H new ATOM 454 N LEU A 40 -1.351 -2.389 -1.012 1.00 0.00 N ATOM 455 CA LEU A 40 -1.886 -1.082 -1.390 1.00 0.00 C ATOM 456 C LEU A 40 -2.341 -1.112 -2.848 1.00 0.00 C ATOM 457 O LEU A 40 -1.712 -1.758 -3.684 1.00 0.00 O ATOM 458 CB LEU A 40 -0.860 0.054 -1.164 1.00 0.00 C ATOM 459 CG LEU A 40 0.634 -0.326 -1.230 1.00 0.00 C ATOM 460 CD1 LEU A 40 0.998 -0.956 -2.571 1.00 0.00 C ATOM 461 CD2 LEU A 40 1.499 0.906 -0.964 1.00 0.00 C ATOM 0 H LEU A 40 -0.986 -2.929 -1.797 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.741 -0.872 -0.747 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.045 0.830 -1.907 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.054 0.496 -0.187 1.00 0.00 H new ATOM 0 HG LEU A 40 0.825 -1.071 -0.458 1.00 0.00 H new ATOM 0 HD11 LEU A 40 2.058 -1.209 -2.578 1.00 0.00 H new ATOM 0 HD12 LEU A 40 0.408 -1.860 -2.720 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.789 -0.249 -3.374 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.552 0.629 -1.012 1.00 0.00 H new ATOM 0 HD22 LEU A 40 1.289 1.667 -1.716 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.273 1.302 0.026 1.00 0.00 H new ATOM 473 N HIS A 41 -3.440 -0.426 -3.146 1.00 0.00 N ATOM 474 CA HIS A 41 -3.970 -0.386 -4.512 1.00 0.00 C ATOM 475 C HIS A 41 -2.982 0.274 -5.481 1.00 0.00 C ATOM 476 O HIS A 41 -2.099 1.032 -5.065 1.00 0.00 O ATOM 477 CB HIS A 41 -5.338 0.324 -4.573 1.00 0.00 C ATOM 478 CG HIS A 41 -5.693 1.090 -3.342 1.00 0.00 C ATOM 479 ND1 HIS A 41 -6.293 0.548 -2.233 1.00 0.00 N ATOM 480 CD2 HIS A 41 -5.470 2.380 -3.049 1.00 0.00 C ATOM 481 CE1 HIS A 41 -6.404 1.517 -1.316 1.00 0.00 C ATOM 482 NE2 HIS A 41 -5.909 2.658 -1.762 1.00 0.00 N ATOM 0 H HIS A 41 -3.981 0.108 -2.467 1.00 0.00 H new ATOM 0 HA HIS A 41 -4.113 -1.421 -4.824 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -5.342 1.006 -5.424 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -6.112 -0.421 -4.758 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -5.016 3.097 -3.717 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -6.842 1.383 -0.338 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -5.860 3.549 -1.268 1.00 0.00 H new ATOM 490 N ARG A 42 -3.182 -0.018 -6.770 1.00 0.00 N ATOM 491 CA ARG A 42 -2.299 0.412 -7.865 1.00 0.00 C ATOM 492 C ARG A 42 -1.732 1.825 -7.671 1.00 0.00 C ATOM 493 O ARG A 42 -0.531 1.993 -7.462 1.00 0.00 O ATOM 494 CB ARG A 42 -3.066 0.342 -9.192 1.00 0.00 C ATOM 495 CG ARG A 42 -3.487 -1.068 -9.603 1.00 0.00 C ATOM 496 CD ARG A 42 -2.298 -1.909 -10.058 1.00 0.00 C ATOM 497 NE ARG A 42 -1.667 -1.355 -11.260 1.00 0.00 N ATOM 498 CZ ARG A 42 -0.629 -1.913 -11.890 1.00 0.00 C ATOM 499 NH1 ARG A 42 -0.099 -3.045 -11.440 1.00 0.00 N ATOM 500 NH2 ARG A 42 -0.130 -1.343 -12.979 1.00 0.00 N ATOM 0 H ARG A 42 -3.977 -0.571 -7.090 1.00 0.00 H new ATOM 0 HA ARG A 42 -1.447 -0.268 -7.872 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -3.956 0.967 -9.117 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.444 0.767 -9.980 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -3.978 -1.559 -8.763 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -4.218 -1.008 -10.409 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -1.563 -1.964 -9.255 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -2.629 -2.928 -10.258 1.00 0.00 H new ATOM 0 HE ARG A 42 -2.045 -0.487 -11.640 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -0.484 -3.494 -10.609 1.00 0.00 H new ATOM 0 HH12 ARG A 42 0.693 -3.466 -11.926 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -0.539 -0.479 -13.335 1.00 0.00 H new ATOM 0 HH22 ARG A 42 0.662 -1.769 -13.460 1.00 0.00 H new ATOM 514 N THR A 43 -2.597 2.834 -7.736 1.00 0.00 N ATOM 515 CA THR A 43 -2.158 4.228 -7.664 1.00 0.00 C ATOM 516 C THR A 43 -1.459 4.518 -6.337 1.00 0.00 C ATOM 517 O THR A 43 -0.412 5.169 -6.301 1.00 0.00 O ATOM 518 CB THR A 43 -3.347 5.200 -7.846 1.00 0.00 C ATOM 519 OG1 THR A 43 -3.999 4.943 -9.101 1.00 0.00 O ATOM 520 CG2 THR A 43 -2.889 6.654 -7.794 1.00 0.00 C ATOM 0 H THR A 43 -3.605 2.714 -7.838 1.00 0.00 H new ATOM 0 HA THR A 43 -1.449 4.384 -8.477 1.00 0.00 H new ATOM 0 HB THR A 43 -4.046 5.034 -7.026 1.00 0.00 H new ATOM 0 HG1 THR A 43 -4.752 5.560 -9.211 1.00 0.00 H new ATOM 0 HG21 THR A 43 -3.749 7.311 -7.925 1.00 0.00 H new ATOM 0 HG22 THR A 43 -2.423 6.854 -6.829 1.00 0.00 H new ATOM 0 HG23 THR A 43 -2.168 6.837 -8.590 1.00 0.00 H new ATOM 528 N CYS A 44 -2.024 4.001 -5.252 1.00 0.00 N ATOM 529 CA CYS A 44 -1.482 4.251 -3.916 1.00 0.00 C ATOM 530 C CYS A 44 -0.075 3.673 -3.777 1.00 0.00 C ATOM 531 O CYS A 44 0.722 4.144 -2.960 1.00 0.00 O ATOM 532 CB CYS A 44 -2.409 3.674 -2.848 1.00 0.00 C ATOM 533 SG CYS A 44 -3.202 4.924 -1.789 1.00 0.00 S ATOM 0 H CYS A 44 -2.854 3.408 -5.268 1.00 0.00 H new ATOM 0 HA CYS A 44 -1.417 5.330 -3.773 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -3.184 3.084 -3.337 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -1.838 2.991 -2.219 1.00 0.00 H new ATOM 0 HG CYS A 44 -3.218 6.068 -2.406 1.00 0.00 H new ATOM 538 N TYR A 45 0.219 2.648 -4.574 1.00 0.00 N ATOM 539 CA TYR A 45 1.558 2.075 -4.629 1.00 0.00 C ATOM 540 C TYR A 45 2.555 3.141 -5.071 1.00 0.00 C ATOM 541 O TYR A 45 3.610 3.317 -4.457 1.00 0.00 O ATOM 542 CB TYR A 45 1.580 0.875 -5.590 1.00 0.00 C ATOM 543 CG TYR A 45 2.972 0.392 -5.963 1.00 0.00 C ATOM 544 CD1 TYR A 45 3.788 -0.237 -5.030 1.00 0.00 C ATOM 545 CD2 TYR A 45 3.467 0.569 -7.251 1.00 0.00 C ATOM 546 CE1 TYR A 45 5.054 -0.673 -5.369 1.00 0.00 C ATOM 547 CE2 TYR A 45 4.732 0.134 -7.596 1.00 0.00 C ATOM 548 CZ TYR A 45 5.520 -0.486 -6.653 1.00 0.00 C ATOM 549 OH TYR A 45 6.783 -0.923 -6.992 1.00 0.00 O ATOM 0 H TYR A 45 -0.456 2.197 -5.192 1.00 0.00 H new ATOM 0 HA TYR A 45 1.841 1.723 -3.637 1.00 0.00 H new ATOM 0 HB2 TYR A 45 1.033 0.050 -5.134 1.00 0.00 H new ATOM 0 HB3 TYR A 45 1.047 1.146 -6.501 1.00 0.00 H new ATOM 0 HD1 TYR A 45 3.426 -0.387 -4.024 1.00 0.00 H new ATOM 0 HD2 TYR A 45 2.852 1.055 -7.994 1.00 0.00 H new ATOM 0 HE1 TYR A 45 5.676 -1.158 -4.632 1.00 0.00 H new ATOM 0 HE2 TYR A 45 5.101 0.280 -8.601 1.00 0.00 H new ATOM 0 HH TYR A 45 6.959 -0.716 -7.934 1.00 0.00 H new ATOM 559 N GLU A 46 2.195 3.864 -6.127 1.00 0.00 N ATOM 560 CA GLU A 46 3.038 4.928 -6.656 1.00 0.00 C ATOM 561 C GLU A 46 3.124 6.077 -5.657 1.00 0.00 C ATOM 562 O GLU A 46 4.199 6.618 -5.418 1.00 0.00 O ATOM 563 CB GLU A 46 2.481 5.436 -7.993 1.00 0.00 C ATOM 564 CG GLU A 46 2.294 4.340 -9.040 1.00 0.00 C ATOM 565 CD GLU A 46 1.778 4.879 -10.365 1.00 0.00 C ATOM 566 OE1 GLU A 46 0.567 5.173 -10.465 1.00 0.00 O ATOM 567 OE2 GLU A 46 2.578 5.000 -11.318 1.00 0.00 O ATOM 0 H GLU A 46 1.320 3.730 -6.635 1.00 0.00 H new ATOM 0 HA GLU A 46 4.038 4.528 -6.822 1.00 0.00 H new ATOM 0 HB2 GLU A 46 1.522 5.923 -7.815 1.00 0.00 H new ATOM 0 HB3 GLU A 46 3.154 6.195 -8.391 1.00 0.00 H new ATOM 0 HG2 GLU A 46 3.245 3.833 -9.204 1.00 0.00 H new ATOM 0 HG3 GLU A 46 1.597 3.594 -8.659 1.00 0.00 H new ATOM 574 N GLU A 47 1.984 6.425 -5.062 1.00 0.00 N ATOM 575 CA GLU A 47 1.907 7.536 -4.112 1.00 0.00 C ATOM 576 C GLU A 47 2.913 7.363 -2.972 1.00 0.00 C ATOM 577 O GLU A 47 3.745 8.240 -2.728 1.00 0.00 O ATOM 578 CB GLU A 47 0.489 7.653 -3.533 1.00 0.00 C ATOM 579 CG GLU A 47 -0.586 7.928 -4.579 1.00 0.00 C ATOM 580 CD GLU A 47 -1.961 8.147 -3.964 1.00 0.00 C ATOM 581 OE1 GLU A 47 -2.214 9.255 -3.441 1.00 0.00 O ATOM 582 OE2 GLU A 47 -2.801 7.224 -4.009 1.00 0.00 O ATOM 0 H GLU A 47 1.095 5.951 -5.222 1.00 0.00 H new ATOM 0 HA GLU A 47 2.151 8.449 -4.655 1.00 0.00 H new ATOM 0 HB2 GLU A 47 0.244 6.729 -3.009 1.00 0.00 H new ATOM 0 HB3 GLU A 47 0.475 8.453 -2.793 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.307 8.808 -5.158 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -0.633 7.090 -5.275 1.00 0.00 H new ATOM 589 N MET A 48 2.842 6.223 -2.289 1.00 0.00 N ATOM 590 CA MET A 48 3.691 5.981 -1.122 1.00 0.00 C ATOM 591 C MET A 48 5.153 5.831 -1.539 1.00 0.00 C ATOM 592 O MET A 48 6.044 6.455 -0.955 1.00 0.00 O ATOM 593 CB MET A 48 3.247 4.716 -0.374 1.00 0.00 C ATOM 594 CG MET A 48 3.894 4.567 1.003 1.00 0.00 C ATOM 595 SD MET A 48 4.075 2.848 1.512 1.00 0.00 S ATOM 596 CE MET A 48 5.368 2.316 0.388 1.00 0.00 C ATOM 0 H MET A 48 2.210 5.456 -2.520 1.00 0.00 H new ATOM 0 HA MET A 48 3.591 6.841 -0.459 1.00 0.00 H new ATOM 0 HB2 MET A 48 2.163 4.733 -0.258 1.00 0.00 H new ATOM 0 HB3 MET A 48 3.490 3.842 -0.978 1.00 0.00 H new ATOM 0 HG2 MET A 48 4.875 5.042 0.991 1.00 0.00 H new ATOM 0 HG3 MET A 48 3.292 5.097 1.741 1.00 0.00 H new ATOM 0 HE1 MET A 48 6.035 1.624 0.902 1.00 0.00 H new ATOM 0 HE2 MET A 48 4.920 1.817 -0.472 1.00 0.00 H new ATOM 0 HE3 MET A 48 5.935 3.183 0.050 1.00 0.00 H new ATOM 606 N LEU A 49 5.389 5.008 -2.559 1.00 0.00 N ATOM 607 CA LEU A 49 6.746 4.705 -3.013 1.00 0.00 C ATOM 608 C LEU A 49 7.427 5.958 -3.570 1.00 0.00 C ATOM 609 O LEU A 49 8.650 6.094 -3.500 1.00 0.00 O ATOM 610 CB LEU A 49 6.709 3.589 -4.070 1.00 0.00 C ATOM 611 CG LEU A 49 8.081 3.058 -4.524 1.00 0.00 C ATOM 612 CD1 LEU A 49 8.854 2.465 -3.345 1.00 0.00 C ATOM 613 CD2 LEU A 49 7.923 2.021 -5.634 1.00 0.00 C ATOM 0 H LEU A 49 4.655 4.537 -3.089 1.00 0.00 H new ATOM 0 HA LEU A 49 7.330 4.360 -2.160 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.130 2.755 -3.672 1.00 0.00 H new ATOM 0 HB3 LEU A 49 6.175 3.959 -4.945 1.00 0.00 H new ATOM 0 HG LEU A 49 8.651 3.899 -4.919 1.00 0.00 H new ATOM 0 HD11 LEU A 49 9.820 2.097 -3.691 1.00 0.00 H new ATOM 0 HD12 LEU A 49 9.009 3.234 -2.588 1.00 0.00 H new ATOM 0 HD13 LEU A 49 8.285 1.641 -2.914 1.00 0.00 H new ATOM 0 HD21 LEU A 49 8.906 1.661 -5.938 1.00 0.00 H new ATOM 0 HD22 LEU A 49 7.327 1.185 -5.269 1.00 0.00 H new ATOM 0 HD23 LEU A 49 7.423 2.476 -6.489 1.00 0.00 H new ATOM 625 N LYS A 50 6.626 6.873 -4.108 1.00 0.00 N ATOM 626 CA LYS A 50 7.132 8.139 -4.639 1.00 0.00 C ATOM 627 C LYS A 50 7.775 8.957 -3.522 1.00 0.00 C ATOM 628 O LYS A 50 8.841 9.550 -3.696 1.00 0.00 O ATOM 629 CB LYS A 50 5.987 8.941 -5.272 1.00 0.00 C ATOM 630 CG LYS A 50 6.430 10.216 -5.984 1.00 0.00 C ATOM 631 CD LYS A 50 5.236 11.072 -6.404 1.00 0.00 C ATOM 632 CE LYS A 50 4.252 10.304 -7.284 1.00 0.00 C ATOM 633 NZ LYS A 50 3.099 11.150 -7.694 1.00 0.00 N ATOM 0 H LYS A 50 5.615 6.761 -4.189 1.00 0.00 H new ATOM 0 HA LYS A 50 7.881 7.923 -5.401 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.464 8.304 -5.985 1.00 0.00 H new ATOM 0 HB3 LYS A 50 5.270 9.204 -4.494 1.00 0.00 H new ATOM 0 HG2 LYS A 50 7.079 10.794 -5.326 1.00 0.00 H new ATOM 0 HG3 LYS A 50 7.019 9.956 -6.864 1.00 0.00 H new ATOM 0 HD2 LYS A 50 4.719 11.432 -5.514 1.00 0.00 H new ATOM 0 HD3 LYS A 50 5.593 11.950 -6.943 1.00 0.00 H new ATOM 0 HE2 LYS A 50 4.768 9.938 -8.172 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.887 9.430 -6.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 2.454 10.593 -8.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 2.591 11.479 -6.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 3.444 11.971 -8.231 1.00 0.00 H new ATOM 647 N GLU A 51 7.106 8.988 -2.374 1.00 0.00 N ATOM 648 CA GLU A 51 7.598 9.716 -1.210 1.00 0.00 C ATOM 649 C GLU A 51 8.740 8.955 -0.540 1.00 0.00 C ATOM 650 O GLU A 51 9.712 9.554 -0.077 1.00 0.00 O ATOM 651 CB GLU A 51 6.456 9.951 -0.215 1.00 0.00 C ATOM 652 CG GLU A 51 5.365 10.874 -0.741 1.00 0.00 C ATOM 653 CD GLU A 51 5.889 12.268 -1.043 1.00 0.00 C ATOM 654 OE1 GLU A 51 6.045 13.063 -0.091 1.00 0.00 O ATOM 655 OE2 GLU A 51 6.168 12.570 -2.222 1.00 0.00 O ATOM 0 H GLU A 51 6.215 8.514 -2.225 1.00 0.00 H new ATOM 0 HA GLU A 51 7.981 10.681 -1.541 1.00 0.00 H new ATOM 0 HB2 GLU A 51 6.012 8.991 0.048 1.00 0.00 H new ATOM 0 HB3 GLU A 51 6.866 10.374 0.702 1.00 0.00 H new ATOM 0 HG2 GLU A 51 4.934 10.446 -1.646 1.00 0.00 H new ATOM 0 HG3 GLU A 51 4.562 10.941 -0.007 1.00 0.00 H new ATOM 662 N GLY A 52 8.610 7.632 -0.499 1.00 0.00 N ATOM 663 CA GLY A 52 9.647 6.790 0.077 1.00 0.00 C ATOM 664 C GLY A 52 9.793 6.980 1.577 1.00 0.00 C ATOM 665 O GLY A 52 10.879 6.798 2.130 1.00 0.00 O ATOM 0 H GLY A 52 7.801 7.125 -0.856 1.00 0.00 H new ATOM 0 HA2 GLY A 52 9.418 5.745 -0.132 1.00 0.00 H new ATOM 0 HA3 GLY A 52 10.598 7.011 -0.407 1.00 0.00 H new ATOM 669 N TYR A 53 8.699 7.358 2.234 1.00 0.00 N ATOM 670 CA TYR A 53 8.697 7.554 3.684 1.00 0.00 C ATOM 671 C TYR A 53 8.452 6.224 4.396 1.00 0.00 C ATOM 672 O TYR A 53 8.239 5.197 3.743 1.00 0.00 O ATOM 673 CB TYR A 53 7.640 8.596 4.093 1.00 0.00 C ATOM 674 CG TYR A 53 6.195 8.191 3.826 1.00 0.00 C ATOM 675 CD1 TYR A 53 5.684 8.165 2.534 1.00 0.00 C ATOM 676 CD2 TYR A 53 5.340 7.849 4.870 1.00 0.00 C ATOM 677 CE1 TYR A 53 4.370 7.814 2.290 1.00 0.00 C ATOM 678 CE2 TYR A 53 4.025 7.493 4.632 1.00 0.00 C ATOM 679 CZ TYR A 53 3.544 7.477 3.341 1.00 0.00 C ATOM 680 OH TYR A 53 2.233 7.128 3.098 1.00 0.00 O ATOM 0 H TYR A 53 7.800 7.535 1.785 1.00 0.00 H new ATOM 0 HA TYR A 53 9.674 7.932 3.984 1.00 0.00 H new ATOM 0 HB2 TYR A 53 7.752 8.805 5.157 1.00 0.00 H new ATOM 0 HB3 TYR A 53 7.844 9.526 3.562 1.00 0.00 H new ATOM 0 HD1 TYR A 53 6.326 8.424 1.705 1.00 0.00 H new ATOM 0 HD2 TYR A 53 5.710 7.862 5.884 1.00 0.00 H new ATOM 0 HE1 TYR A 53 3.991 7.804 1.279 1.00 0.00 H new ATOM 0 HE2 TYR A 53 3.378 7.229 5.455 1.00 0.00 H new ATOM 0 HH TYR A 53 1.788 6.918 3.945 1.00 0.00 H new ATOM 690 N ARG A 54 8.488 6.242 5.728 1.00 0.00 N ATOM 691 CA ARG A 54 8.283 5.030 6.519 1.00 0.00 C ATOM 692 C ARG A 54 6.911 4.431 6.214 1.00 0.00 C ATOM 693 O ARG A 54 5.922 5.155 6.118 1.00 0.00 O ATOM 694 CB ARG A 54 8.409 5.331 8.022 1.00 0.00 C ATOM 695 CG ARG A 54 7.270 6.175 8.592 1.00 0.00 C ATOM 696 CD ARG A 54 7.515 6.551 10.049 1.00 0.00 C ATOM 697 NE ARG A 54 8.681 7.425 10.201 1.00 0.00 N ATOM 698 CZ ARG A 54 9.389 7.542 11.327 1.00 0.00 C ATOM 699 NH1 ARG A 54 9.079 6.819 12.394 1.00 0.00 N ATOM 700 NH2 ARG A 54 10.421 8.372 11.377 1.00 0.00 N ATOM 0 H ARG A 54 8.657 7.082 6.281 1.00 0.00 H new ATOM 0 HA ARG A 54 9.054 4.308 6.249 1.00 0.00 H new ATOM 0 HB2 ARG A 54 8.455 4.388 8.567 1.00 0.00 H new ATOM 0 HB3 ARG A 54 9.352 5.848 8.199 1.00 0.00 H new ATOM 0 HG2 ARG A 54 7.157 7.081 7.997 1.00 0.00 H new ATOM 0 HG3 ARG A 54 6.334 5.623 8.512 1.00 0.00 H new ATOM 0 HD2 ARG A 54 6.632 7.051 10.448 1.00 0.00 H new ATOM 0 HD3 ARG A 54 7.661 5.645 10.638 1.00 0.00 H new ATOM 0 HE ARG A 54 8.970 7.979 9.395 1.00 0.00 H new ATOM 0 HH11 ARG A 54 8.295 6.168 12.358 1.00 0.00 H new ATOM 0 HH12 ARG A 54 9.625 6.914 13.251 1.00 0.00 H new ATOM 0 HH21 ARG A 54 10.674 8.921 10.556 1.00 0.00 H new ATOM 0 HH22 ARG A 54 10.962 8.462 12.237 1.00 0.00 H new ATOM 714 N CYS A 55 6.853 3.116 6.049 1.00 0.00 N ATOM 715 CA CYS A 55 5.602 2.446 5.707 1.00 0.00 C ATOM 716 C CYS A 55 4.639 2.409 6.898 1.00 0.00 C ATOM 717 O CYS A 55 4.831 1.633 7.837 1.00 0.00 O ATOM 718 CB CYS A 55 5.860 1.030 5.187 1.00 0.00 C ATOM 719 SG CYS A 55 7.198 0.120 6.011 1.00 0.00 S ATOM 0 H CYS A 55 7.654 2.492 6.146 1.00 0.00 H new ATOM 0 HA CYS A 55 5.132 3.026 4.912 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.940 0.454 5.284 1.00 0.00 H new ATOM 0 HB3 CYS A 55 6.088 1.089 4.123 1.00 0.00 H new ATOM 0 HG CYS A 55 6.698 -0.638 6.942 1.00 0.00 H new ATOM 724 N PRO A 56 3.561 3.225 6.857 1.00 0.00 N ATOM 725 CA PRO A 56 2.612 3.336 7.969 1.00 0.00 C ATOM 726 C PRO A 56 1.817 2.046 8.172 1.00 0.00 C ATOM 727 O PRO A 56 1.255 1.812 9.243 1.00 0.00 O ATOM 728 CB PRO A 56 1.691 4.493 7.550 1.00 0.00 C ATOM 729 CG PRO A 56 1.774 4.523 6.061 1.00 0.00 C ATOM 730 CD PRO A 56 3.176 4.090 5.717 1.00 0.00 C ATOM 0 HA PRO A 56 3.112 3.513 8.921 1.00 0.00 H new ATOM 0 HB2 PRO A 56 0.668 4.326 7.886 1.00 0.00 H new ATOM 0 HB3 PRO A 56 2.019 5.437 7.984 1.00 0.00 H new ATOM 0 HG2 PRO A 56 1.038 3.854 5.615 1.00 0.00 H new ATOM 0 HG3 PRO A 56 1.569 5.523 5.678 1.00 0.00 H new ATOM 0 HD2 PRO A 56 3.208 3.547 4.773 1.00 0.00 H new ATOM 0 HD3 PRO A 56 3.846 4.944 5.617 1.00 0.00 H new ATOM 738 N LEU A 57 1.797 1.195 7.147 1.00 0.00 N ATOM 739 CA LEU A 57 1.062 -0.062 7.220 1.00 0.00 C ATOM 740 C LEU A 57 1.742 -1.026 8.194 1.00 0.00 C ATOM 741 O LEU A 57 1.142 -2.005 8.627 1.00 0.00 O ATOM 742 CB LEU A 57 0.918 -0.706 5.831 1.00 0.00 C ATOM 743 CG LEU A 57 0.189 0.152 4.774 1.00 0.00 C ATOM 744 CD1 LEU A 57 1.151 1.108 4.069 1.00 0.00 C ATOM 745 CD2 LEU A 57 -0.543 -0.724 3.761 1.00 0.00 C ATOM 0 H LEU A 57 2.279 1.354 6.262 1.00 0.00 H new ATOM 0 HA LEU A 57 0.061 0.157 7.591 1.00 0.00 H new ATOM 0 HB2 LEU A 57 1.913 -0.946 5.456 1.00 0.00 H new ATOM 0 HB3 LEU A 57 0.383 -1.649 5.940 1.00 0.00 H new ATOM 0 HG LEU A 57 -0.553 0.753 5.300 1.00 0.00 H new ATOM 0 HD11 LEU A 57 0.604 1.696 3.332 1.00 0.00 H new ATOM 0 HD12 LEU A 57 1.604 1.775 4.803 1.00 0.00 H new ATOM 0 HD13 LEU A 57 1.932 0.535 3.569 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -1.047 -0.092 3.030 1.00 0.00 H new ATOM 0 HD22 LEU A 57 0.174 -1.368 3.251 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -1.280 -1.339 4.277 1.00 0.00 H new ATOM 757 N CYS A 58 2.996 -0.731 8.544 1.00 0.00 N ATOM 758 CA CYS A 58 3.730 -1.524 9.535 1.00 0.00 C ATOM 759 C CYS A 58 3.063 -1.403 10.908 1.00 0.00 C ATOM 760 O CYS A 58 3.094 -2.336 11.713 1.00 0.00 O ATOM 761 CB CYS A 58 5.204 -1.074 9.601 1.00 0.00 C ATOM 762 SG CYS A 58 6.389 -2.267 8.904 1.00 0.00 S ATOM 0 H CYS A 58 3.525 0.051 8.157 1.00 0.00 H new ATOM 0 HA CYS A 58 3.708 -2.571 9.232 1.00 0.00 H new ATOM 0 HB2 CYS A 58 5.306 -0.127 9.070 1.00 0.00 H new ATOM 0 HB3 CYS A 58 5.467 -0.886 10.642 1.00 0.00 H new ATOM 0 HG CYS A 58 6.060 -2.539 7.676 1.00 0.00 H new