USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 345 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: X 132 CYS SG : rot -141:sc= -0.548! USER MOD Set 1.2: X 135 CYS SG : rot 171:sc= 3 USER MOD Set 1.3: X 154 HIS : no HE2:sc= -6.98! C(o=-4.3!,f=-13!) USER MOD Set 1.4: X 157 CYS SG : rot -147:sc= 0.219 USER MOD Set 2.1: X 118 HIS : no HD1:sc= 1.87 K(o=-2.5,f=-15!) USER MOD Set 2.2: X 146 CYS SG : rot -166:sc= -0.408 USER MOD Set 2.3: X 148 ASN : amide:sc= -0.0366 K(o=-2.5,f=-4.3) USER MOD Set 2.4: X 149 CYS SG : rot -54:sc= -3.37! USER MOD Set 2.5: X 150 LYS NZ :NH3+ -138:sc= -0.303 (180deg=-0.631) USER MOD Set 2.6: X 165 CYS SG : rot -12:sc= -0.27 USER MOD Single : X 142 GLN : amide:sc= 0.858 K(o=0.86,f=-5.4!) USER MOD Single : X 152 THR OG1 : rot 180:sc= 0 USER MOD Single : X 153 CYS SG : rot 27:sc= -0.517 USER MOD Single : X 155 SER OG : rot 180:sc= 0 USER MOD Single : X 159 SER OG : rot 89:sc= 0.662 USER MOD Single : X 162 GLN : amide:sc= -0.922 X(o=-0.92,f=-0.47) USER MOD ----------------------------------------------------------------- ATOM 152 N HIS X 118 12.983 -7.322 -5.475 1.00 0.00 N ATOM 153 CA HIS X 118 12.062 -7.901 -4.496 1.00 0.00 C ATOM 154 C HIS X 118 11.619 -9.323 -4.770 1.00 0.00 C ATOM 155 O HIS X 118 10.851 -9.578 -5.694 1.00 0.00 O ATOM 156 CB HIS X 118 10.808 -7.065 -4.345 1.00 0.00 C ATOM 157 CG HIS X 118 11.060 -5.654 -3.941 1.00 0.00 C ATOM 158 ND1 HIS X 118 11.886 -5.289 -2.881 1.00 0.00 N ATOM 159 CD2 HIS X 118 10.531 -4.508 -4.451 1.00 0.00 C ATOM 160 CE1 HIS X 118 11.838 -3.935 -2.830 1.00 0.00 C ATOM 161 NE2 HIS X 118 11.040 -3.462 -3.763 1.00 0.00 N ATOM 0 HA HIS X 118 12.659 -7.911 -3.584 1.00 0.00 H new ATOM 0 HB2 HIS X 118 10.266 -7.069 -5.291 1.00 0.00 H new ATOM 0 HB3 HIS X 118 10.160 -7.533 -3.604 1.00 0.00 H new ATOM 0 HD2 HIS X 118 9.825 -4.445 -5.266 1.00 0.00 H new ATOM 0 HE1 HIS X 118 12.381 -3.328 -2.121 1.00 0.00 H new ATOM 0 HE2 HIS X 118 10.840 -2.477 -3.937 1.00 0.00 H new ATOM 169 N ARG X 119 12.084 -10.254 -3.951 1.00 0.00 N ATOM 170 CA ARG X 119 11.685 -11.648 -4.113 1.00 0.00 C ATOM 171 C ARG X 119 10.191 -11.844 -3.874 1.00 0.00 C ATOM 172 O ARG X 119 9.577 -12.653 -4.553 1.00 0.00 O ATOM 173 CB ARG X 119 12.546 -12.594 -3.269 1.00 0.00 C ATOM 174 CG ARG X 119 12.485 -12.396 -1.765 1.00 0.00 C ATOM 175 CD ARG X 119 13.430 -13.408 -1.126 1.00 0.00 C ATOM 176 NE ARG X 119 13.515 -13.295 0.326 1.00 0.00 N ATOM 177 CZ ARG X 119 14.328 -14.027 1.068 1.00 0.00 C ATOM 178 NH1 ARG X 119 15.100 -14.920 0.520 1.00 0.00 N ATOM 179 NH2 ARG X 119 14.368 -13.864 2.362 1.00 0.00 N ATOM 0 H ARG X 119 12.727 -10.077 -3.179 1.00 0.00 H new ATOM 0 HA ARG X 119 11.868 -11.915 -5.154 1.00 0.00 H new ATOM 0 HB2 ARG X 119 12.248 -13.619 -3.492 1.00 0.00 H new ATOM 0 HB3 ARG X 119 13.583 -12.488 -3.586 1.00 0.00 H new ATOM 0 HG2 ARG X 119 12.777 -11.380 -1.501 1.00 0.00 H new ATOM 0 HG3 ARG X 119 11.468 -12.540 -1.401 1.00 0.00 H new ATOM 0 HD2 ARG X 119 13.100 -14.414 -1.385 1.00 0.00 H new ATOM 0 HD3 ARG X 119 14.426 -13.280 -1.550 1.00 0.00 H new ATOM 0 HE ARG X 119 12.915 -12.615 0.793 1.00 0.00 H new ATOM 0 HH11 ARG X 119 15.081 -15.060 -0.490 1.00 0.00 H new ATOM 0 HH12 ARG X 119 15.724 -15.480 1.101 1.00 0.00 H new ATOM 0 HH21 ARG X 119 13.769 -13.168 2.807 1.00 0.00 H new ATOM 0 HH22 ARG X 119 14.998 -14.432 2.928 1.00 0.00 H new ATOM 193 N PHE X 120 9.615 -11.115 -2.914 1.00 0.00 N ATOM 194 CA PHE X 120 8.184 -11.220 -2.616 1.00 0.00 C ATOM 195 C PHE X 120 7.804 -12.662 -2.310 1.00 0.00 C ATOM 196 O PHE X 120 6.990 -13.258 -2.996 1.00 0.00 O ATOM 197 CB PHE X 120 7.288 -10.656 -3.728 1.00 0.00 C ATOM 198 CG PHE X 120 7.343 -9.169 -3.876 1.00 0.00 C ATOM 199 CD1 PHE X 120 6.945 -8.351 -2.830 1.00 0.00 C ATOM 200 CD2 PHE X 120 7.715 -8.586 -5.072 1.00 0.00 C ATOM 201 CE1 PHE X 120 6.945 -6.984 -2.967 1.00 0.00 C ATOM 202 CE2 PHE X 120 7.699 -7.211 -5.216 1.00 0.00 C ATOM 203 CZ PHE X 120 7.321 -6.411 -4.161 1.00 0.00 C ATOM 0 H PHE X 120 10.117 -10.446 -2.330 1.00 0.00 H new ATOM 0 HA PHE X 120 8.010 -10.603 -1.734 1.00 0.00 H new ATOM 0 HB2 PHE X 120 7.575 -11.113 -4.675 1.00 0.00 H new ATOM 0 HB3 PHE X 120 6.257 -10.951 -3.531 1.00 0.00 H new ATOM 0 HD1 PHE X 120 6.631 -8.794 -1.896 1.00 0.00 H new ATOM 0 HD2 PHE X 120 8.020 -9.208 -5.900 1.00 0.00 H new ATOM 0 HE1 PHE X 120 6.650 -6.359 -2.138 1.00 0.00 H new ATOM 0 HE2 PHE X 120 7.983 -6.764 -6.157 1.00 0.00 H new ATOM 0 HZ PHE X 120 7.319 -5.337 -4.270 1.00 0.00 H new ATOM 213 N VAL X 121 8.419 -13.237 -1.295 1.00 0.00 N ATOM 214 CA VAL X 121 8.085 -14.637 -0.941 1.00 0.00 C ATOM 215 C VAL X 121 6.639 -14.755 -0.430 1.00 0.00 C ATOM 216 O VAL X 121 6.286 -14.243 0.625 1.00 0.00 O ATOM 217 CB VAL X 121 9.112 -15.328 0.008 1.00 0.00 C ATOM 218 CG1 VAL X 121 10.375 -15.660 -0.765 1.00 0.00 C ATOM 219 CG2 VAL X 121 9.491 -14.454 1.188 1.00 0.00 C ATOM 0 H VAL X 121 9.127 -12.793 -0.710 1.00 0.00 H new ATOM 0 HA VAL X 121 8.160 -15.200 -1.871 1.00 0.00 H new ATOM 0 HB VAL X 121 8.635 -16.230 0.391 1.00 0.00 H new ATOM 0 HG11 VAL X 121 11.092 -16.143 -0.101 1.00 0.00 H new ATOM 0 HG12 VAL X 121 10.132 -16.333 -1.587 1.00 0.00 H new ATOM 0 HG13 VAL X 121 10.810 -14.743 -1.163 1.00 0.00 H new ATOM 0 HG21 VAL X 121 10.208 -14.982 1.817 1.00 0.00 H new ATOM 0 HG22 VAL X 121 9.939 -13.528 0.826 1.00 0.00 H new ATOM 0 HG23 VAL X 121 8.599 -14.222 1.770 1.00 0.00 H new ATOM 229 N GLU X 122 5.795 -15.400 -1.227 1.00 0.00 N ATOM 230 CA GLU X 122 4.369 -15.563 -0.910 1.00 0.00 C ATOM 231 C GLU X 122 4.042 -16.269 0.403 1.00 0.00 C ATOM 232 O GLU X 122 4.441 -17.409 0.639 1.00 0.00 O ATOM 233 CB GLU X 122 3.652 -16.309 -2.051 1.00 0.00 C ATOM 234 CG GLU X 122 2.142 -16.486 -1.806 1.00 0.00 C ATOM 235 CD GLU X 122 1.421 -17.198 -2.945 1.00 0.00 C ATOM 236 OE1 GLU X 122 1.598 -16.769 -4.104 1.00 0.00 O ATOM 237 OE2 GLU X 122 0.560 -18.058 -2.627 1.00 0.00 O ATOM 0 H GLU X 122 6.073 -15.826 -2.111 1.00 0.00 H new ATOM 0 HA GLU X 122 4.013 -14.539 -0.792 1.00 0.00 H new ATOM 0 HB2 GLU X 122 3.801 -15.763 -2.983 1.00 0.00 H new ATOM 0 HB3 GLU X 122 4.110 -17.290 -2.179 1.00 0.00 H new ATOM 0 HG2 GLU X 122 1.995 -17.050 -0.885 1.00 0.00 H new ATOM 0 HG3 GLU X 122 1.689 -15.506 -1.656 1.00 0.00 H new ATOM 244 N LEU X 123 3.281 -15.586 1.246 1.00 0.00 N ATOM 245 CA LEU X 123 2.824 -16.138 2.493 1.00 0.00 C ATOM 246 C LEU X 123 1.710 -17.072 2.027 1.00 0.00 C ATOM 247 O LEU X 123 0.714 -16.616 1.489 1.00 0.00 O ATOM 248 CB LEU X 123 2.303 -15.017 3.393 1.00 0.00 C ATOM 249 CG LEU X 123 1.570 -15.494 4.634 1.00 0.00 C ATOM 250 CD1 LEU X 123 2.466 -16.304 5.548 1.00 0.00 C ATOM 251 CD2 LEU X 123 1.018 -14.304 5.381 1.00 0.00 C ATOM 0 H LEU X 123 2.967 -14.631 1.075 1.00 0.00 H new ATOM 0 HA LEU X 123 3.585 -16.649 3.083 1.00 0.00 H new ATOM 0 HB2 LEU X 123 3.144 -14.395 3.700 1.00 0.00 H new ATOM 0 HB3 LEU X 123 1.633 -14.384 2.812 1.00 0.00 H new ATOM 0 HG LEU X 123 0.757 -16.145 4.312 1.00 0.00 H new ATOM 0 HD11 LEU X 123 1.900 -16.624 6.423 1.00 0.00 H new ATOM 0 HD12 LEU X 123 2.834 -17.180 5.014 1.00 0.00 H new ATOM 0 HD13 LEU X 123 3.310 -15.692 5.866 1.00 0.00 H new ATOM 0 HD21 LEU X 123 0.492 -14.646 6.272 1.00 0.00 H new ATOM 0 HD22 LEU X 123 1.837 -13.646 5.673 1.00 0.00 H new ATOM 0 HD23 LEU X 123 0.327 -13.759 4.738 1.00 0.00 H new ATOM 330 N PRO X 129 -7.880 -14.677 7.703 1.00 0.00 N ATOM 331 CA PRO X 129 -7.247 -13.425 7.285 1.00 0.00 C ATOM 332 C PRO X 129 -5.726 -13.480 7.305 1.00 0.00 C ATOM 333 O PRO X 129 -5.108 -14.492 7.624 1.00 0.00 O ATOM 334 CB PRO X 129 -7.652 -12.458 8.413 1.00 0.00 C ATOM 335 CG PRO X 129 -8.851 -13.050 9.012 1.00 0.00 C ATOM 336 CD PRO X 129 -8.488 -14.521 9.032 1.00 0.00 C ATOM 0 HA PRO X 129 -7.546 -13.166 6.270 1.00 0.00 H new ATOM 0 HB2 PRO X 129 -6.854 -12.354 9.148 1.00 0.00 H new ATOM 0 HB3 PRO X 129 -7.857 -11.461 8.023 1.00 0.00 H new ATOM 0 HG2 PRO X 129 -9.043 -12.662 10.012 1.00 0.00 H new ATOM 0 HG3 PRO X 129 -9.744 -12.856 8.418 1.00 0.00 H new ATOM 0 HD2 PRO X 129 -7.792 -14.763 9.835 1.00 0.00 H new ATOM 0 HD3 PRO X 129 -9.361 -15.160 9.164 1.00 0.00 H new ATOM 344 N GLY X 130 -5.137 -12.337 7.018 1.00 0.00 N ATOM 345 CA GLY X 130 -3.705 -12.166 7.025 1.00 0.00 C ATOM 346 C GLY X 130 -3.708 -10.679 6.848 1.00 0.00 C ATOM 347 O GLY X 130 -4.764 -10.162 6.508 1.00 0.00 O ATOM 0 H GLY X 130 -5.650 -11.491 6.770 1.00 0.00 H new ATOM 0 HA2 GLY X 130 -3.237 -12.489 7.955 1.00 0.00 H new ATOM 0 HA3 GLY X 130 -3.203 -12.696 6.215 1.00 0.00 H new ATOM 351 N TRP X 131 -2.617 -9.977 7.083 1.00 0.00 N ATOM 352 CA TRP X 131 -2.630 -8.522 6.945 1.00 0.00 C ATOM 353 C TRP X 131 -1.539 -7.959 6.025 1.00 0.00 C ATOM 354 O TRP X 131 -0.373 -8.313 6.176 1.00 0.00 O ATOM 355 CB TRP X 131 -2.516 -7.960 8.363 1.00 0.00 C ATOM 356 CG TRP X 131 -3.734 -8.394 9.167 1.00 0.00 C ATOM 357 CD1 TRP X 131 -3.871 -9.512 9.945 1.00 0.00 C ATOM 358 CD2 TRP X 131 -5.000 -7.716 9.244 1.00 0.00 C ATOM 359 NE1 TRP X 131 -5.130 -9.578 10.477 1.00 0.00 N ATOM 360 CE2 TRP X 131 -5.848 -8.491 10.066 1.00 0.00 C ATOM 361 CE3 TRP X 131 -5.499 -6.535 8.702 1.00 0.00 C ATOM 362 CZ2 TRP X 131 -7.161 -8.121 10.339 1.00 0.00 C ATOM 363 CZ3 TRP X 131 -6.799 -6.156 8.980 1.00 0.00 C ATOM 364 CH2 TRP X 131 -7.621 -6.953 9.790 1.00 0.00 C ATOM 0 H TRP X 131 -1.722 -10.375 7.366 1.00 0.00 H new ATOM 0 HA TRP X 131 -3.555 -8.218 6.454 1.00 0.00 H new ATOM 0 HB2 TRP X 131 -1.603 -8.320 8.838 1.00 0.00 H new ATOM 0 HB3 TRP X 131 -2.453 -6.872 8.333 1.00 0.00 H new ATOM 0 HD1 TRP X 131 -3.093 -10.241 10.115 1.00 0.00 H new ATOM 0 HE1 TRP X 131 -5.477 -10.321 11.084 1.00 0.00 H new ATOM 0 HE3 TRP X 131 -4.876 -5.920 8.070 1.00 0.00 H new ATOM 0 HZ2 TRP X 131 -7.796 -8.733 10.962 1.00 0.00 H new ATOM 0 HZ3 TRP X 131 -7.186 -5.235 8.569 1.00 0.00 H new ATOM 0 HH2 TRP X 131 -8.636 -6.640 9.985 1.00 0.00 H new ATOM 375 N CYS X 132 -1.916 -7.090 5.083 1.00 0.00 N ATOM 376 CA CYS X 132 -0.950 -6.438 4.190 1.00 0.00 C ATOM 377 C CYS X 132 -0.389 -5.430 5.169 1.00 0.00 C ATOM 378 O CYS X 132 -1.039 -4.425 5.420 1.00 0.00 O ATOM 379 CB CYS X 132 -1.672 -5.755 3.028 1.00 0.00 C ATOM 380 SG CYS X 132 -0.641 -4.779 1.929 1.00 0.00 S ATOM 0 H CYS X 132 -2.886 -6.820 4.918 1.00 0.00 H new ATOM 0 HA CYS X 132 -0.215 -7.085 3.711 1.00 0.00 H new ATOM 0 HB2 CYS X 132 -2.175 -6.521 2.438 1.00 0.00 H new ATOM 0 HB3 CYS X 132 -2.447 -5.108 3.438 1.00 0.00 H new ATOM 0 HG CYS X 132 -1.277 -3.699 1.582 1.00 0.00 H new ATOM 385 N ASP X 133 0.780 -5.696 5.733 1.00 0.00 N ATOM 386 CA ASP X 133 1.326 -4.793 6.779 1.00 0.00 C ATOM 387 C ASP X 133 1.432 -3.379 6.220 1.00 0.00 C ATOM 388 O ASP X 133 1.234 -2.394 6.922 1.00 0.00 O ATOM 389 CB ASP X 133 2.617 -5.322 7.448 1.00 0.00 C ATOM 390 CG ASP X 133 3.833 -5.258 6.561 1.00 0.00 C ATOM 391 OD1 ASP X 133 4.359 -4.138 6.491 1.00 0.00 O ATOM 392 OD2 ASP X 133 4.443 -6.342 6.335 1.00 0.00 O ATOM 0 H ASP X 133 1.366 -6.499 5.505 1.00 0.00 H new ATOM 0 HA ASP X 133 0.625 -4.764 7.613 1.00 0.00 H new ATOM 0 HB2 ASP X 133 2.808 -4.745 8.353 1.00 0.00 H new ATOM 0 HB3 ASP X 133 2.458 -6.355 7.756 1.00 0.00 H new ATOM 397 N LEU X 134 1.684 -3.318 4.926 1.00 0.00 N ATOM 398 CA LEU X 134 1.743 -2.074 4.184 1.00 0.00 C ATOM 399 C LEU X 134 0.401 -1.304 4.245 1.00 0.00 C ATOM 400 O LEU X 134 0.360 -0.122 4.569 1.00 0.00 O ATOM 401 CB LEU X 134 2.086 -2.423 2.737 1.00 0.00 C ATOM 402 CG LEU X 134 1.743 -1.394 1.667 1.00 0.00 C ATOM 403 CD1 LEU X 134 2.497 -0.102 1.849 1.00 0.00 C ATOM 404 CD2 LEU X 134 2.064 -1.995 0.331 1.00 0.00 C ATOM 0 H LEU X 134 1.856 -4.144 4.353 1.00 0.00 H new ATOM 0 HA LEU X 134 2.499 -1.422 4.622 1.00 0.00 H new ATOM 0 HB2 LEU X 134 3.157 -2.621 2.683 1.00 0.00 H new ATOM 0 HB3 LEU X 134 1.577 -3.353 2.485 1.00 0.00 H new ATOM 0 HG LEU X 134 0.684 -1.147 1.743 1.00 0.00 H new ATOM 0 HD11 LEU X 134 2.217 0.597 1.061 1.00 0.00 H new ATOM 0 HD12 LEU X 134 2.252 0.328 2.820 1.00 0.00 H new ATOM 0 HD13 LEU X 134 3.568 -0.296 1.798 1.00 0.00 H new ATOM 0 HD21 LEU X 134 1.828 -1.279 -0.456 1.00 0.00 H new ATOM 0 HD22 LEU X 134 3.124 -2.244 0.289 1.00 0.00 H new ATOM 0 HD23 LEU X 134 1.473 -2.900 0.188 1.00 0.00 H new ATOM 416 N CYS X 135 -0.689 -1.983 3.895 1.00 0.00 N ATOM 417 CA CYS X 135 -2.021 -1.364 3.893 1.00 0.00 C ATOM 418 C CYS X 135 -2.721 -1.257 5.247 1.00 0.00 C ATOM 419 O CYS X 135 -3.543 -0.372 5.475 1.00 0.00 O ATOM 420 CB CYS X 135 -2.962 -2.192 3.000 1.00 0.00 C ATOM 421 SG CYS X 135 -2.736 -1.987 1.259 1.00 0.00 S ATOM 0 H CYS X 135 -0.681 -2.962 3.609 1.00 0.00 H new ATOM 0 HA CYS X 135 -1.835 -0.349 3.542 1.00 0.00 H new ATOM 0 HB2 CYS X 135 -2.831 -3.246 3.244 1.00 0.00 H new ATOM 0 HB3 CYS X 135 -3.991 -1.933 3.248 1.00 0.00 H new ATOM 0 HG CYS X 135 -3.446 -2.871 0.622 1.00 0.00 H new ATOM 426 N GLY X 136 -2.449 -2.224 6.103 1.00 0.00 N ATOM 427 CA GLY X 136 -3.093 -2.302 7.402 1.00 0.00 C ATOM 428 C GLY X 136 -4.410 -3.039 7.203 1.00 0.00 C ATOM 429 O GLY X 136 -5.121 -3.360 8.145 1.00 0.00 O ATOM 0 H GLY X 136 -1.781 -2.973 5.920 1.00 0.00 H new ATOM 0 HA2 GLY X 136 -2.460 -2.830 8.115 1.00 0.00 H new ATOM 0 HA3 GLY X 136 -3.267 -1.305 7.807 1.00 0.00 H new ATOM 433 N ARG X 137 -4.733 -3.292 5.938 1.00 0.00 N ATOM 434 CA ARG X 137 -5.959 -3.975 5.537 1.00 0.00 C ATOM 435 C ARG X 137 -5.731 -5.460 5.286 1.00 0.00 C ATOM 436 O ARG X 137 -4.679 -5.864 4.793 1.00 0.00 O ATOM 437 CB ARG X 137 -6.465 -3.325 4.264 1.00 0.00 C ATOM 438 CG ARG X 137 -6.832 -1.863 4.478 1.00 0.00 C ATOM 439 CD ARG X 137 -7.218 -1.182 3.196 1.00 0.00 C ATOM 440 NE ARG X 137 -6.096 -1.001 2.269 1.00 0.00 N ATOM 441 CZ ARG X 137 -6.200 -0.418 1.088 1.00 0.00 C ATOM 442 NH1 ARG X 137 -7.353 0.030 0.675 1.00 0.00 N ATOM 443 NH2 ARG X 137 -5.150 -0.287 0.329 1.00 0.00 N ATOM 0 H ARG X 137 -4.142 -3.024 5.151 1.00 0.00 H new ATOM 0 HA ARG X 137 -6.685 -3.888 6.345 1.00 0.00 H new ATOM 0 HB2 ARG X 137 -5.700 -3.397 3.491 1.00 0.00 H new ATOM 0 HB3 ARG X 137 -7.337 -3.869 3.901 1.00 0.00 H new ATOM 0 HG2 ARG X 137 -7.659 -1.797 5.186 1.00 0.00 H new ATOM 0 HG3 ARG X 137 -5.987 -1.340 4.925 1.00 0.00 H new ATOM 0 HD2 ARG X 137 -7.995 -1.766 2.703 1.00 0.00 H new ATOM 0 HD3 ARG X 137 -7.649 -0.208 3.427 1.00 0.00 H new ATOM 0 HE ARG X 137 -5.179 -1.346 2.553 1.00 0.00 H new ATOM 0 HH11 ARG X 137 -8.179 -0.069 1.265 1.00 0.00 H new ATOM 0 HH12 ARG X 137 -7.428 0.479 -0.238 1.00 0.00 H new ATOM 0 HH21 ARG X 137 -4.245 -0.635 0.646 1.00 0.00 H new ATOM 0 HH22 ARG X 137 -5.233 0.163 -0.582 1.00 0.00 H new ATOM 457 N GLU X 138 -6.721 -6.263 5.629 1.00 0.00 N ATOM 458 CA GLU X 138 -6.644 -7.717 5.460 1.00 0.00 C ATOM 459 C GLU X 138 -6.391 -8.200 4.025 1.00 0.00 C ATOM 460 O GLU X 138 -6.887 -7.633 3.045 1.00 0.00 O ATOM 461 CB GLU X 138 -7.901 -8.400 6.006 1.00 0.00 C ATOM 462 CG GLU X 138 -9.195 -8.007 5.302 1.00 0.00 C ATOM 463 CD GLU X 138 -10.403 -8.741 5.863 1.00 0.00 C ATOM 464 OE1 GLU X 138 -10.207 -9.557 6.790 1.00 0.00 O ATOM 465 OE2 GLU X 138 -11.503 -8.513 5.319 1.00 0.00 O ATOM 0 H GLU X 138 -7.600 -5.936 6.031 1.00 0.00 H new ATOM 0 HA GLU X 138 -5.764 -8.004 6.035 1.00 0.00 H new ATOM 0 HB2 GLU X 138 -7.774 -9.480 5.928 1.00 0.00 H new ATOM 0 HB3 GLU X 138 -7.994 -8.165 7.066 1.00 0.00 H new ATOM 0 HG2 GLU X 138 -9.348 -6.932 5.400 1.00 0.00 H new ATOM 0 HG3 GLU X 138 -9.106 -8.220 4.237 1.00 0.00 H new ATOM 472 N VAL X 139 -5.619 -9.268 3.916 1.00 0.00 N ATOM 473 CA VAL X 139 -5.294 -9.884 2.638 1.00 0.00 C ATOM 474 C VAL X 139 -6.072 -11.209 2.469 1.00 0.00 C ATOM 475 O VAL X 139 -5.625 -12.267 2.874 1.00 0.00 O ATOM 476 CB VAL X 139 -3.742 -10.151 2.551 1.00 0.00 C ATOM 477 CG1 VAL X 139 -2.996 -8.882 2.355 1.00 0.00 C ATOM 478 CG2 VAL X 139 -3.186 -10.744 3.794 1.00 0.00 C ATOM 0 H VAL X 139 -5.196 -9.737 4.717 1.00 0.00 H new ATOM 0 HA VAL X 139 -5.584 -9.206 1.835 1.00 0.00 H new ATOM 0 HB VAL X 139 -3.624 -10.839 1.714 1.00 0.00 H new ATOM 0 HG11 VAL X 139 -1.928 -9.093 2.298 1.00 0.00 H new ATOM 0 HG12 VAL X 139 -3.322 -8.408 1.429 1.00 0.00 H new ATOM 0 HG13 VAL X 139 -3.190 -8.213 3.193 1.00 0.00 H new ATOM 0 HG21 VAL X 139 -2.115 -10.905 3.673 1.00 0.00 H new ATOM 0 HG22 VAL X 139 -3.359 -10.066 4.630 1.00 0.00 H new ATOM 0 HG23 VAL X 139 -3.676 -11.697 3.993 1.00 0.00 H new ATOM 488 N LEU X 140 -7.249 -11.150 1.849 1.00 0.00 N ATOM 489 CA LEU X 140 -8.032 -12.375 1.610 1.00 0.00 C ATOM 490 C LEU X 140 -7.285 -13.109 0.511 1.00 0.00 C ATOM 491 O LEU X 140 -7.195 -14.327 0.436 1.00 0.00 O ATOM 492 CB LEU X 140 -9.501 -12.081 1.228 1.00 0.00 C ATOM 493 CG LEU X 140 -9.882 -11.271 -0.027 1.00 0.00 C ATOM 494 CD1 LEU X 140 -11.387 -11.202 -0.077 1.00 0.00 C ATOM 495 CD2 LEU X 140 -9.360 -9.835 -0.030 1.00 0.00 C ATOM 0 H LEU X 140 -7.680 -10.291 1.507 1.00 0.00 H new ATOM 0 HA LEU X 140 -8.114 -12.977 2.515 1.00 0.00 H new ATOM 0 HB2 LEU X 140 -10.000 -13.046 1.140 1.00 0.00 H new ATOM 0 HB3 LEU X 140 -9.948 -11.567 2.079 1.00 0.00 H new ATOM 0 HG LEU X 140 -9.432 -11.776 -0.882 1.00 0.00 H new ATOM 0 HD11 LEU X 140 -11.696 -10.634 -0.955 1.00 0.00 H new ATOM 0 HD12 LEU X 140 -11.796 -12.211 -0.135 1.00 0.00 H new ATOM 0 HD13 LEU X 140 -11.759 -10.711 0.822 1.00 0.00 H new ATOM 0 HD21 LEU X 140 -9.672 -9.336 -0.947 1.00 0.00 H new ATOM 0 HD22 LEU X 140 -9.763 -9.300 0.830 1.00 0.00 H new ATOM 0 HD23 LEU X 140 -8.271 -9.843 0.026 1.00 0.00 H new ATOM 507 N ARG X 141 -6.746 -12.262 -0.342 1.00 0.00 N ATOM 508 CA ARG X 141 -5.935 -12.623 -1.485 1.00 0.00 C ATOM 509 C ARG X 141 -4.522 -12.805 -0.954 1.00 0.00 C ATOM 510 O ARG X 141 -4.158 -12.140 -0.014 1.00 0.00 O ATOM 511 CB ARG X 141 -6.103 -11.537 -2.547 1.00 0.00 C ATOM 512 CG ARG X 141 -5.731 -10.117 -2.126 1.00 0.00 C ATOM 513 CD ARG X 141 -6.052 -9.161 -3.270 1.00 0.00 C ATOM 514 NE ARG X 141 -5.801 -7.764 -2.919 1.00 0.00 N ATOM 515 CZ ARG X 141 -5.993 -6.753 -3.745 1.00 0.00 C ATOM 516 NH1 ARG X 141 -6.429 -6.975 -4.951 1.00 0.00 N ATOM 517 NH2 ARG X 141 -5.736 -5.536 -3.361 1.00 0.00 N ATOM 0 H ARG X 141 -6.868 -11.253 -0.252 1.00 0.00 H new ATOM 0 HA ARG X 141 -6.222 -13.553 -1.976 1.00 0.00 H new ATOM 0 HB2 ARG X 141 -5.497 -11.807 -3.412 1.00 0.00 H new ATOM 0 HB3 ARG X 141 -7.143 -11.536 -2.874 1.00 0.00 H new ATOM 0 HG2 ARG X 141 -6.284 -9.832 -1.231 1.00 0.00 H new ATOM 0 HG3 ARG X 141 -4.671 -10.063 -1.876 1.00 0.00 H new ATOM 0 HD2 ARG X 141 -5.452 -9.427 -4.141 1.00 0.00 H new ATOM 0 HD3 ARG X 141 -7.097 -9.279 -3.555 1.00 0.00 H new ATOM 0 HE ARG X 141 -5.457 -7.559 -1.981 1.00 0.00 H new ATOM 0 HH11 ARG X 141 -6.622 -7.929 -5.256 1.00 0.00 H new ATOM 0 HH12 ARG X 141 -6.578 -6.195 -5.591 1.00 0.00 H new ATOM 0 HH21 ARG X 141 -5.385 -5.362 -2.419 1.00 0.00 H new ATOM 0 HH22 ARG X 141 -5.885 -4.757 -4.002 1.00 0.00 H new ATOM 531 N GLN X 142 -3.732 -13.695 -1.526 1.00 0.00 N ATOM 532 CA GLN X 142 -2.396 -13.943 -1.006 1.00 0.00 C ATOM 533 C GLN X 142 -1.465 -12.739 -1.004 1.00 0.00 C ATOM 534 O GLN X 142 -1.372 -11.954 -1.960 1.00 0.00 O ATOM 535 CB GLN X 142 -1.717 -15.126 -1.716 1.00 0.00 C ATOM 536 CG GLN X 142 -1.462 -14.965 -3.221 1.00 0.00 C ATOM 537 CD GLN X 142 -2.566 -15.531 -4.079 1.00 0.00 C ATOM 538 OE1 GLN X 142 -3.746 -15.286 -3.856 1.00 0.00 O ATOM 539 NE2 GLN X 142 -2.188 -16.319 -5.051 1.00 0.00 N ATOM 0 H GLN X 142 -3.986 -14.253 -2.341 1.00 0.00 H new ATOM 0 HA GLN X 142 -2.569 -14.189 0.042 1.00 0.00 H new ATOM 0 HB2 GLN X 142 -0.762 -15.315 -1.226 1.00 0.00 H new ATOM 0 HB3 GLN X 142 -2.333 -16.013 -1.567 1.00 0.00 H new ATOM 0 HG2 GLN X 142 -1.340 -13.906 -3.450 1.00 0.00 H new ATOM 0 HG3 GLN X 142 -0.524 -15.457 -3.478 1.00 0.00 H new ATOM 0 HE21 GLN X 142 -1.196 -16.499 -5.205 1.00 0.00 H new ATOM 0 HE22 GLN X 142 -2.885 -16.754 -5.655 1.00 0.00 H new ATOM 548 N ALA X 143 -0.798 -12.604 0.127 1.00 0.00 N ATOM 549 CA ALA X 143 0.147 -11.540 0.365 1.00 0.00 C ATOM 550 C ALA X 143 1.556 -12.042 0.126 1.00 0.00 C ATOM 551 O ALA X 143 1.915 -13.131 0.560 1.00 0.00 O ATOM 552 CB ALA X 143 0.007 -11.074 1.715 1.00 0.00 C ATOM 0 H ALA X 143 -0.902 -13.243 0.915 1.00 0.00 H new ATOM 0 HA ALA X 143 -0.050 -10.715 -0.320 1.00 0.00 H new ATOM 0 HB1 ALA X 143 0.720 -10.270 1.898 1.00 0.00 H new ATOM 0 HB2 ALA X 143 -1.006 -10.703 1.869 1.00 0.00 H new ATOM 0 HB3 ALA X 143 0.201 -11.895 2.405 1.00 0.00 H new ATOM 558 N LEU X 144 2.350 -11.269 -0.580 1.00 0.00 N ATOM 559 CA LEU X 144 3.711 -11.679 -0.882 1.00 0.00 C ATOM 560 C LEU X 144 4.683 -10.811 -0.115 1.00 0.00 C ATOM 561 O LEU X 144 4.490 -9.604 -0.024 1.00 0.00 O ATOM 562 CB LEU X 144 3.952 -11.625 -2.366 1.00 0.00 C ATOM 563 CG LEU X 144 3.069 -12.590 -3.165 1.00 0.00 C ATOM 564 CD1 LEU X 144 1.872 -11.931 -3.778 1.00 0.00 C ATOM 565 CD2 LEU X 144 3.906 -13.195 -4.235 1.00 0.00 C ATOM 0 H LEU X 144 2.084 -10.359 -0.955 1.00 0.00 H new ATOM 0 HA LEU X 144 3.866 -12.711 -0.568 1.00 0.00 H new ATOM 0 HB2 LEU X 144 3.776 -10.608 -2.718 1.00 0.00 H new ATOM 0 HB3 LEU X 144 4.999 -11.854 -2.565 1.00 0.00 H new ATOM 0 HG LEU X 144 2.684 -13.342 -2.476 1.00 0.00 H new ATOM 0 HD11 LEU X 144 1.291 -12.671 -4.329 1.00 0.00 H new ATOM 0 HD12 LEU X 144 1.254 -11.496 -2.993 1.00 0.00 H new ATOM 0 HD13 LEU X 144 2.198 -11.146 -4.460 1.00 0.00 H new ATOM 0 HD21 LEU X 144 3.302 -13.888 -4.821 1.00 0.00 H new ATOM 0 HD22 LEU X 144 4.290 -12.409 -4.885 1.00 0.00 H new ATOM 0 HD23 LEU X 144 4.740 -13.732 -3.784 1.00 0.00 H new ATOM 577 N ARG X 145 5.708 -11.415 0.468 1.00 0.00 N ATOM 578 CA ARG X 145 6.618 -10.647 1.310 1.00 0.00 C ATOM 579 C ARG X 145 8.026 -10.516 0.856 1.00 0.00 C ATOM 580 O ARG X 145 8.770 -11.487 0.881 1.00 0.00 O ATOM 581 CB ARG X 145 6.677 -11.267 2.718 1.00 0.00 C ATOM 582 CG ARG X 145 7.526 -10.396 3.673 1.00 0.00 C ATOM 583 CD ARG X 145 7.545 -10.851 5.122 1.00 0.00 C ATOM 584 NE ARG X 145 8.344 -9.903 5.916 1.00 0.00 N ATOM 585 CZ ARG X 145 7.873 -8.766 6.419 1.00 0.00 C ATOM 586 NH1 ARG X 145 6.625 -8.428 6.243 1.00 0.00 N ATOM 587 NH2 ARG X 145 8.655 -7.972 7.094 1.00 0.00 N ATOM 0 H ARG X 145 5.929 -12.407 0.379 1.00 0.00 H new ATOM 0 HA ARG X 145 6.187 -9.647 1.273 1.00 0.00 H new ATOM 0 HB2 ARG X 145 5.668 -11.371 3.116 1.00 0.00 H new ATOM 0 HB3 ARG X 145 7.102 -12.269 2.660 1.00 0.00 H new ATOM 0 HG2 ARG X 145 8.551 -10.373 3.303 1.00 0.00 H new ATOM 0 HG3 ARG X 145 7.151 -9.373 3.635 1.00 0.00 H new ATOM 0 HD2 ARG X 145 6.529 -10.905 5.512 1.00 0.00 H new ATOM 0 HD3 ARG X 145 7.968 -11.853 5.196 1.00 0.00 H new ATOM 0 HE ARG X 145 9.322 -10.133 6.092 1.00 0.00 H new ATOM 0 HH11 ARG X 145 6.001 -9.038 5.715 1.00 0.00 H new ATOM 0 HH12 ARG X 145 6.274 -7.554 6.633 1.00 0.00 H new ATOM 0 HH21 ARG X 145 9.633 -8.222 7.239 1.00 0.00 H new ATOM 0 HH22 ARG X 145 8.289 -7.101 7.478 1.00 0.00 H new ATOM 601 N CYS X 146 8.447 -9.336 0.458 1.00 0.00 N ATOM 602 CA CYS X 146 9.835 -9.207 0.093 1.00 0.00 C ATOM 603 C CYS X 146 10.585 -9.063 1.429 1.00 0.00 C ATOM 604 O CYS X 146 10.828 -7.965 1.928 1.00 0.00 O ATOM 605 CB CYS X 146 10.090 -8.068 -0.853 1.00 0.00 C ATOM 606 SG CYS X 146 11.858 -7.895 -1.109 1.00 0.00 S ATOM 0 H CYS X 146 7.880 -8.492 0.381 1.00 0.00 H new ATOM 0 HA CYS X 146 10.184 -10.075 -0.467 1.00 0.00 H new ATOM 0 HB2 CYS X 146 9.589 -8.251 -1.804 1.00 0.00 H new ATOM 0 HB3 CYS X 146 9.677 -7.144 -0.448 1.00 0.00 H new ATOM 0 HG CYS X 146 12.105 -6.751 -1.675 1.00 0.00 H new ATOM 611 N ALA X 147 10.896 -10.207 2.016 1.00 0.00 N ATOM 612 CA ALA X 147 11.571 -10.291 3.305 1.00 0.00 C ATOM 613 C ALA X 147 12.945 -9.635 3.271 1.00 0.00 C ATOM 614 O ALA X 147 13.554 -9.412 4.306 1.00 0.00 O ATOM 615 CB ALA X 147 11.682 -11.746 3.723 1.00 0.00 C ATOM 0 H ALA X 147 10.685 -11.117 1.607 1.00 0.00 H new ATOM 0 HA ALA X 147 10.977 -9.745 4.038 1.00 0.00 H new ATOM 0 HB1 ALA X 147 12.187 -11.810 4.687 1.00 0.00 H new ATOM 0 HB2 ALA X 147 10.685 -12.178 3.806 1.00 0.00 H new ATOM 0 HB3 ALA X 147 12.255 -12.296 2.976 1.00 0.00 H new ATOM 621 N ASN X 148 13.429 -9.354 2.071 1.00 0.00 N ATOM 622 CA ASN X 148 14.722 -8.709 1.895 1.00 0.00 C ATOM 623 C ASN X 148 14.791 -7.294 2.397 1.00 0.00 C ATOM 624 O ASN X 148 15.884 -6.769 2.567 1.00 0.00 O ATOM 625 CB ASN X 148 15.148 -8.690 0.422 1.00 0.00 C ATOM 626 CG ASN X 148 15.433 -10.052 -0.133 1.00 0.00 C ATOM 627 OD1 ASN X 148 15.333 -11.058 0.550 1.00 0.00 O ATOM 628 ND2 ASN X 148 15.774 -10.092 -1.394 1.00 0.00 N ATOM 0 H ASN X 148 12.943 -9.564 1.199 1.00 0.00 H new ATOM 0 HA ASN X 148 15.395 -9.318 2.498 1.00 0.00 H new ATOM 0 HB2 ASN X 148 14.361 -8.222 -0.170 1.00 0.00 H new ATOM 0 HB3 ASN X 148 16.038 -8.070 0.317 1.00 0.00 H new ATOM 0 HD21 ASN X 148 15.968 -10.988 -1.842 1.00 0.00 H new ATOM 0 HD22 ASN X 148 15.846 -9.227 -1.930 1.00 0.00 H new ATOM 635 N CYS X 149 13.648 -6.663 2.606 1.00 0.00 N ATOM 636 CA CYS X 149 13.659 -5.286 3.025 1.00 0.00 C ATOM 637 C CYS X 149 12.368 -4.774 3.649 1.00 0.00 C ATOM 638 O CYS X 149 12.331 -4.145 4.703 1.00 0.00 O ATOM 639 CB CYS X 149 13.947 -4.504 1.720 1.00 0.00 C ATOM 640 SG CYS X 149 12.780 -4.876 0.356 1.00 0.00 S ATOM 0 H CYS X 149 12.723 -7.077 2.494 1.00 0.00 H new ATOM 0 HA CYS X 149 14.394 -5.159 3.820 1.00 0.00 H new ATOM 0 HB2 CYS X 149 13.912 -3.436 1.933 1.00 0.00 H new ATOM 0 HB3 CYS X 149 14.961 -4.730 1.389 1.00 0.00 H new ATOM 0 HG CYS X 149 12.755 -6.158 0.144 1.00 0.00 H new ATOM 645 N LYS X 150 11.330 -4.963 2.868 1.00 0.00 N ATOM 646 CA LYS X 150 10.014 -4.386 3.143 1.00 0.00 C ATOM 647 C LYS X 150 8.865 -5.161 3.807 1.00 0.00 C ATOM 648 O LYS X 150 8.965 -5.586 4.957 1.00 0.00 O ATOM 649 CB LYS X 150 9.598 -3.696 1.845 1.00 0.00 C ATOM 650 CG LYS X 150 10.568 -2.521 1.596 1.00 0.00 C ATOM 651 CD LYS X 150 10.376 -1.846 0.276 1.00 0.00 C ATOM 652 CE LYS X 150 11.358 -0.672 0.185 1.00 0.00 C ATOM 653 NZ LYS X 150 12.804 -1.135 0.245 1.00 0.00 N ATOM 0 H LYS X 150 11.364 -5.523 2.016 1.00 0.00 H new ATOM 0 HA LYS X 150 10.186 -3.747 4.009 1.00 0.00 H new ATOM 0 HB2 LYS X 150 9.630 -4.399 1.013 1.00 0.00 H new ATOM 0 HB3 LYS X 150 8.572 -3.334 1.918 1.00 0.00 H new ATOM 0 HG2 LYS X 150 10.444 -1.785 2.391 1.00 0.00 H new ATOM 0 HG3 LYS X 150 11.592 -2.889 1.659 1.00 0.00 H new ATOM 0 HD2 LYS X 150 10.549 -2.549 -0.538 1.00 0.00 H new ATOM 0 HD3 LYS X 150 9.350 -1.491 0.177 1.00 0.00 H new ATOM 0 HE2 LYS X 150 11.189 -0.129 -0.745 1.00 0.00 H new ATOM 0 HE3 LYS X 150 11.166 0.025 1.000 1.00 0.00 H new ATOM 0 HZ1 LYS X 150 13.349 -0.492 0.854 1.00 0.00 H new ATOM 0 HZ2 LYS X 150 12.844 -2.098 0.635 1.00 0.00 H new ATOM 0 HZ3 LYS X 150 13.210 -1.132 -0.713 1.00 0.00 H new ATOM 667 N PHE X 151 7.752 -5.294 3.101 1.00 0.00 N ATOM 668 CA PHE X 151 6.550 -5.909 3.657 1.00 0.00 C ATOM 669 C PHE X 151 5.954 -7.115 3.019 1.00 0.00 C ATOM 670 O PHE X 151 6.352 -7.535 1.923 1.00 0.00 O ATOM 671 CB PHE X 151 5.399 -4.910 3.468 1.00 0.00 C ATOM 672 CG PHE X 151 5.822 -3.569 3.031 1.00 0.00 C ATOM 673 CD1 PHE X 151 6.282 -2.642 3.941 1.00 0.00 C ATOM 674 CD2 PHE X 151 5.724 -3.227 1.702 1.00 0.00 C ATOM 675 CE1 PHE X 151 6.660 -1.382 3.529 1.00 0.00 C ATOM 676 CE2 PHE X 151 6.099 -1.959 1.280 1.00 0.00 C ATOM 677 CZ PHE X 151 6.569 -1.040 2.198 1.00 0.00 C ATOM 0 H PHE X 151 7.654 -4.983 2.135 1.00 0.00 H new ATOM 0 HA PHE X 151 6.898 -6.188 4.651 1.00 0.00 H new ATOM 0 HB2 PHE X 151 4.700 -5.314 2.735 1.00 0.00 H new ATOM 0 HB3 PHE X 151 4.856 -4.818 4.409 1.00 0.00 H new ATOM 0 HD1 PHE X 151 6.347 -2.905 4.986 1.00 0.00 H new ATOM 0 HD2 PHE X 151 5.355 -3.946 0.986 1.00 0.00 H new ATOM 0 HE1 PHE X 151 7.027 -0.665 4.248 1.00 0.00 H new ATOM 0 HE2 PHE X 151 6.024 -1.692 0.236 1.00 0.00 H new ATOM 0 HZ PHE X 151 6.865 -0.054 1.872 1.00 0.00 H new ATOM 687 N THR X 152 4.913 -7.604 3.696 1.00 0.00 N ATOM 688 CA THR X 152 4.120 -8.690 3.180 1.00 0.00 C ATOM 689 C THR X 152 2.878 -7.931 2.735 1.00 0.00 C ATOM 690 O THR X 152 2.017 -7.546 3.516 1.00 0.00 O ATOM 691 CB THR X 152 3.862 -9.792 4.255 1.00 0.00 C ATOM 692 OG1 THR X 152 3.177 -10.894 3.660 1.00 0.00 O ATOM 693 CG2 THR X 152 3.047 -9.345 5.443 1.00 0.00 C ATOM 0 H THR X 152 4.609 -7.255 4.605 1.00 0.00 H new ATOM 0 HA THR X 152 4.577 -9.270 2.379 1.00 0.00 H new ATOM 0 HB THR X 152 4.853 -10.059 4.623 1.00 0.00 H new ATOM 0 HG1 THR X 152 3.018 -11.585 4.337 1.00 0.00 H new ATOM 0 HG21 THR X 152 2.922 -10.179 6.133 1.00 0.00 H new ATOM 0 HG22 THR X 152 3.561 -8.529 5.950 1.00 0.00 H new ATOM 0 HG23 THR X 152 2.069 -9.004 5.105 1.00 0.00 H new ATOM 701 N CYS X 153 2.824 -7.674 1.451 1.00 0.00 N ATOM 702 CA CYS X 153 1.744 -6.900 0.889 1.00 0.00 C ATOM 703 C CYS X 153 0.812 -7.671 -0.023 1.00 0.00 C ATOM 704 O CYS X 153 1.204 -8.690 -0.586 1.00 0.00 O ATOM 705 CB CYS X 153 2.399 -5.808 0.058 1.00 0.00 C ATOM 706 SG CYS X 153 3.443 -6.435 -1.247 1.00 0.00 S ATOM 0 H CYS X 153 3.518 -7.991 0.773 1.00 0.00 H new ATOM 0 HA CYS X 153 1.130 -6.544 1.716 1.00 0.00 H new ATOM 0 HB2 CYS X 153 1.623 -5.180 -0.379 1.00 0.00 H new ATOM 0 HB3 CYS X 153 2.993 -5.171 0.713 1.00 0.00 H new ATOM 0 HG CYS X 153 3.029 -7.614 -1.606 1.00 0.00 H new ATOM 712 N HIS X 154 -0.405 -7.173 -0.224 1.00 0.00 N ATOM 713 CA HIS X 154 -1.332 -7.841 -1.170 1.00 0.00 C ATOM 714 C HIS X 154 -0.576 -7.978 -2.508 1.00 0.00 C ATOM 715 O HIS X 154 0.252 -7.125 -2.856 1.00 0.00 O ATOM 716 CB HIS X 154 -2.604 -7.035 -1.548 1.00 0.00 C ATOM 717 CG HIS X 154 -3.513 -6.675 -0.411 1.00 0.00 C ATOM 718 ND1 HIS X 154 -3.324 -5.561 0.411 1.00 0.00 N ATOM 719 CD2 HIS X 154 -4.659 -7.303 0.022 1.00 0.00 C ATOM 720 CE1 HIS X 154 -4.356 -5.589 1.312 1.00 0.00 C ATOM 721 NE2 HIS X 154 -5.155 -6.613 1.082 1.00 0.00 N ATOM 0 H HIS X 154 -0.776 -6.339 0.231 1.00 0.00 H new ATOM 0 HA HIS X 154 -1.641 -8.762 -0.675 1.00 0.00 H new ATOM 0 HB2 HIS X 154 -2.294 -6.116 -2.045 1.00 0.00 H new ATOM 0 HB3 HIS X 154 -3.174 -7.613 -2.275 1.00 0.00 H new ATOM 0 HD1 HIS X 154 -2.575 -4.871 0.353 1.00 0.00 H new ATOM 0 HD2 HIS X 154 -5.091 -8.194 -0.409 1.00 0.00 H new ATOM 0 HE1 HIS X 154 -4.496 -4.869 2.105 1.00 0.00 H new ATOM 729 N SER X 155 -0.883 -9.018 -3.275 1.00 0.00 N ATOM 730 CA SER X 155 -0.227 -9.227 -4.573 1.00 0.00 C ATOM 731 C SER X 155 -0.346 -7.946 -5.394 1.00 0.00 C ATOM 732 O SER X 155 0.629 -7.456 -5.953 1.00 0.00 O ATOM 733 CB SER X 155 -0.885 -10.389 -5.321 1.00 0.00 C ATOM 734 OG SER X 155 -0.314 -10.555 -6.607 1.00 0.00 O ATOM 0 H SER X 155 -1.574 -9.727 -3.029 1.00 0.00 H new ATOM 0 HA SER X 155 0.823 -9.472 -4.415 1.00 0.00 H new ATOM 0 HB2 SER X 155 -0.769 -11.308 -4.746 1.00 0.00 H new ATOM 0 HB3 SER X 155 -1.955 -10.205 -5.416 1.00 0.00 H new ATOM 0 HG SER X 155 -0.750 -11.304 -7.064 1.00 0.00 H new ATOM 740 N GLU X 156 -1.550 -7.403 -5.435 1.00 0.00 N ATOM 741 CA GLU X 156 -1.833 -6.155 -6.142 1.00 0.00 C ATOM 742 C GLU X 156 -0.980 -4.990 -5.606 1.00 0.00 C ATOM 743 O GLU X 156 -0.448 -4.197 -6.381 1.00 0.00 O ATOM 744 CB GLU X 156 -3.315 -5.835 -5.975 1.00 0.00 C ATOM 745 CG GLU X 156 -3.780 -4.518 -6.582 1.00 0.00 C ATOM 746 CD GLU X 156 -5.271 -4.315 -6.365 1.00 0.00 C ATOM 747 OE1 GLU X 156 -6.031 -5.112 -6.956 1.00 0.00 O ATOM 748 OE2 GLU X 156 -5.609 -3.640 -5.371 1.00 0.00 O ATOM 0 H GLU X 156 -2.365 -7.813 -4.979 1.00 0.00 H new ATOM 0 HA GLU X 156 -1.582 -6.281 -7.195 1.00 0.00 H new ATOM 0 HB2 GLU X 156 -3.895 -6.644 -6.420 1.00 0.00 H new ATOM 0 HB3 GLU X 156 -3.548 -5.825 -4.910 1.00 0.00 H new ATOM 0 HG2 GLU X 156 -3.228 -3.692 -6.134 1.00 0.00 H new ATOM 0 HG3 GLU X 156 -3.559 -4.507 -7.649 1.00 0.00 H new ATOM 755 N CYS X 157 -0.852 -4.903 -4.284 1.00 0.00 N ATOM 756 CA CYS X 157 -0.086 -3.845 -3.637 1.00 0.00 C ATOM 757 C CYS X 157 1.396 -3.854 -4.029 1.00 0.00 C ATOM 758 O CYS X 157 2.055 -2.819 -3.975 1.00 0.00 O ATOM 759 CB CYS X 157 -0.253 -3.933 -2.114 1.00 0.00 C ATOM 760 SG CYS X 157 -1.922 -3.589 -1.595 1.00 0.00 S ATOM 0 H CYS X 157 -1.276 -5.564 -3.633 1.00 0.00 H new ATOM 0 HA CYS X 157 -0.486 -2.895 -3.990 1.00 0.00 H new ATOM 0 HB2 CYS X 157 0.032 -4.930 -1.777 1.00 0.00 H new ATOM 0 HB3 CYS X 157 0.427 -3.228 -1.635 1.00 0.00 H new ATOM 0 HG CYS X 157 -1.903 -3.001 -0.436 1.00 0.00 H new ATOM 765 N ARG X 158 1.920 -5.003 -4.441 1.00 0.00 N ATOM 766 CA ARG X 158 3.336 -5.062 -4.858 1.00 0.00 C ATOM 767 C ARG X 158 3.618 -4.030 -5.947 1.00 0.00 C ATOM 768 O ARG X 158 4.724 -3.532 -6.064 1.00 0.00 O ATOM 769 CB ARG X 158 3.702 -6.422 -5.453 1.00 0.00 C ATOM 770 CG ARG X 158 3.626 -7.599 -4.508 1.00 0.00 C ATOM 771 CD ARG X 158 4.048 -8.853 -5.240 1.00 0.00 C ATOM 772 NE ARG X 158 3.101 -9.204 -6.293 1.00 0.00 N ATOM 773 CZ ARG X 158 3.298 -10.176 -7.161 1.00 0.00 C ATOM 774 NH1 ARG X 158 4.395 -10.881 -7.120 1.00 0.00 N ATOM 775 NH2 ARG X 158 2.398 -10.434 -8.068 1.00 0.00 N ATOM 0 H ARG X 158 1.413 -5.886 -4.499 1.00 0.00 H new ATOM 0 HA ARG X 158 3.922 -4.872 -3.959 1.00 0.00 H new ATOM 0 HB2 ARG X 158 3.042 -6.616 -6.298 1.00 0.00 H new ATOM 0 HB3 ARG X 158 4.716 -6.363 -5.848 1.00 0.00 H new ATOM 0 HG2 ARG X 158 4.273 -7.431 -3.647 1.00 0.00 H new ATOM 0 HG3 ARG X 158 2.611 -7.710 -4.127 1.00 0.00 H new ATOM 0 HD2 ARG X 158 5.037 -8.707 -5.673 1.00 0.00 H new ATOM 0 HD3 ARG X 158 4.129 -9.678 -4.533 1.00 0.00 H new ATOM 0 HE ARG X 158 2.237 -8.666 -6.361 1.00 0.00 H new ATOM 0 HH11 ARG X 158 5.104 -10.681 -6.414 1.00 0.00 H new ATOM 0 HH12 ARG X 158 4.544 -11.632 -7.793 1.00 0.00 H new ATOM 0 HH21 ARG X 158 1.540 -9.883 -8.106 1.00 0.00 H new ATOM 0 HH22 ARG X 158 2.552 -11.186 -8.739 1.00 0.00 H new ATOM 789 N SER X 159 2.600 -3.724 -6.738 1.00 0.00 N ATOM 790 CA SER X 159 2.720 -2.762 -7.833 1.00 0.00 C ATOM 791 C SER X 159 3.232 -1.384 -7.418 1.00 0.00 C ATOM 792 O SER X 159 4.056 -0.803 -8.110 1.00 0.00 O ATOM 793 CB SER X 159 1.351 -2.567 -8.482 1.00 0.00 C ATOM 794 OG SER X 159 0.823 -3.810 -8.910 1.00 0.00 O ATOM 0 H SER X 159 1.670 -4.131 -6.643 1.00 0.00 H new ATOM 0 HA SER X 159 3.456 -3.188 -8.515 1.00 0.00 H new ATOM 0 HB2 SER X 159 0.668 -2.101 -7.772 1.00 0.00 H new ATOM 0 HB3 SER X 159 1.438 -1.890 -9.332 1.00 0.00 H new ATOM 0 HG SER X 159 0.311 -4.216 -8.180 1.00 0.00 H new ATOM 800 N LEU X 160 2.728 -0.840 -6.313 1.00 0.00 N ATOM 801 CA LEU X 160 3.167 0.489 -5.860 1.00 0.00 C ATOM 802 C LEU X 160 4.598 0.543 -5.307 1.00 0.00 C ATOM 803 O LEU X 160 5.086 1.608 -4.955 1.00 0.00 O ATOM 804 CB LEU X 160 2.193 1.128 -4.855 1.00 0.00 C ATOM 805 CG LEU X 160 1.913 0.427 -3.525 1.00 0.00 C ATOM 806 CD1 LEU X 160 1.953 1.431 -2.399 1.00 0.00 C ATOM 807 CD2 LEU X 160 0.522 -0.173 -3.566 1.00 0.00 C ATOM 0 H LEU X 160 2.027 -1.285 -5.720 1.00 0.00 H new ATOM 0 HA LEU X 160 3.166 1.078 -6.777 1.00 0.00 H new ATOM 0 HB2 LEU X 160 2.569 2.125 -4.625 1.00 0.00 H new ATOM 0 HB3 LEU X 160 1.237 1.257 -5.363 1.00 0.00 H new ATOM 0 HG LEU X 160 2.665 -0.346 -3.365 1.00 0.00 H new ATOM 0 HD11 LEU X 160 1.753 0.926 -1.454 1.00 0.00 H new ATOM 0 HD12 LEU X 160 2.938 1.896 -2.361 1.00 0.00 H new ATOM 0 HD13 LEU X 160 1.197 2.198 -2.568 1.00 0.00 H new ATOM 0 HD21 LEU X 160 0.314 -0.675 -2.621 1.00 0.00 H new ATOM 0 HD22 LEU X 160 -0.211 0.618 -3.726 1.00 0.00 H new ATOM 0 HD23 LEU X 160 0.461 -0.894 -4.381 1.00 0.00 H new ATOM 819 N ILE X 161 5.258 -0.602 -5.197 1.00 0.00 N ATOM 820 CA ILE X 161 6.616 -0.618 -4.652 1.00 0.00 C ATOM 821 C ILE X 161 7.664 -0.551 -5.781 1.00 0.00 C ATOM 822 O ILE X 161 7.967 -1.559 -6.407 1.00 0.00 O ATOM 823 CB ILE X 161 6.830 -1.955 -3.872 1.00 0.00 C ATOM 824 CG1 ILE X 161 5.717 -2.127 -2.818 1.00 0.00 C ATOM 825 CG2 ILE X 161 8.191 -1.908 -3.153 1.00 0.00 C ATOM 826 CD1 ILE X 161 5.852 -3.365 -1.957 1.00 0.00 C ATOM 0 H ILE X 161 4.890 -1.513 -5.469 1.00 0.00 H new ATOM 0 HA ILE X 161 6.736 0.246 -3.999 1.00 0.00 H new ATOM 0 HB ILE X 161 6.803 -2.789 -4.573 1.00 0.00 H new ATOM 0 HG12 ILE X 161 5.708 -1.250 -2.171 1.00 0.00 H new ATOM 0 HG13 ILE X 161 4.754 -2.158 -3.327 1.00 0.00 H new ATOM 0 HG21 ILE X 161 8.346 -2.838 -2.607 1.00 0.00 H new ATOM 0 HG22 ILE X 161 8.986 -1.781 -3.888 1.00 0.00 H new ATOM 0 HG23 ILE X 161 8.205 -1.071 -2.455 1.00 0.00 H new ATOM 0 HD11 ILE X 161 5.028 -3.405 -1.245 1.00 0.00 H new ATOM 0 HD12 ILE X 161 5.828 -4.252 -2.589 1.00 0.00 H new ATOM 0 HD13 ILE X 161 6.797 -3.330 -1.416 1.00 0.00 H new ATOM 838 N GLN X 162 8.257 0.618 -6.013 1.00 0.00 N ATOM 839 CA GLN X 162 9.291 0.730 -7.063 1.00 0.00 C ATOM 840 C GLN X 162 10.714 0.680 -6.497 1.00 0.00 C ATOM 841 O GLN X 162 11.625 0.180 -7.132 1.00 0.00 O ATOM 842 CB GLN X 162 9.179 2.044 -7.853 1.00 0.00 C ATOM 843 CG GLN X 162 7.913 2.224 -8.683 1.00 0.00 C ATOM 844 CD GLN X 162 6.699 2.505 -7.842 1.00 0.00 C ATOM 845 OE1 GLN X 162 6.692 3.426 -7.040 1.00 0.00 O ATOM 846 NE2 GLN X 162 5.667 1.737 -8.027 1.00 0.00 N ATOM 0 H GLN X 162 8.055 1.482 -5.510 1.00 0.00 H new ATOM 0 HA GLN X 162 9.112 -0.127 -7.713 1.00 0.00 H new ATOM 0 HB2 GLN X 162 9.248 2.874 -7.150 1.00 0.00 H new ATOM 0 HB3 GLN X 162 10.039 2.118 -8.519 1.00 0.00 H new ATOM 0 HG2 GLN X 162 8.059 3.043 -9.387 1.00 0.00 H new ATOM 0 HG3 GLN X 162 7.740 1.324 -9.273 1.00 0.00 H new ATOM 0 HE21 GLN X 162 5.712 0.978 -8.706 1.00 0.00 H new ATOM 0 HE22 GLN X 162 4.812 1.894 -7.493 1.00 0.00 H new ATOM 855 N LEU X 163 10.891 1.240 -5.307 1.00 0.00 N ATOM 856 CA LEU X 163 12.200 1.293 -4.645 1.00 0.00 C ATOM 857 C LEU X 163 12.667 -0.143 -4.330 1.00 0.00 C ATOM 858 O LEU X 163 11.932 -0.889 -3.698 1.00 0.00 O ATOM 859 CB LEU X 163 12.063 2.183 -3.391 1.00 0.00 C ATOM 860 CG LEU X 163 13.270 2.568 -2.513 1.00 0.00 C ATOM 861 CD1 LEU X 163 12.727 3.352 -1.338 1.00 0.00 C ATOM 862 CD2 LEU X 163 14.060 1.432 -1.976 1.00 0.00 C ATOM 0 H LEU X 163 10.138 1.670 -4.770 1.00 0.00 H new ATOM 0 HA LEU X 163 12.965 1.734 -5.284 1.00 0.00 H new ATOM 0 HB2 LEU X 163 11.606 3.116 -3.719 1.00 0.00 H new ATOM 0 HB3 LEU X 163 11.345 1.690 -2.736 1.00 0.00 H new ATOM 0 HG LEU X 163 13.955 3.126 -3.152 1.00 0.00 H new ATOM 0 HD11 LEU X 163 13.549 3.647 -0.686 1.00 0.00 H new ATOM 0 HD12 LEU X 163 12.214 4.243 -1.701 1.00 0.00 H new ATOM 0 HD13 LEU X 163 12.026 2.732 -0.780 1.00 0.00 H new ATOM 0 HD21 LEU X 163 14.884 1.814 -1.373 1.00 0.00 H new ATOM 0 HD22 LEU X 163 13.419 0.803 -1.357 1.00 0.00 H new ATOM 0 HD23 LEU X 163 14.458 0.843 -2.802 1.00 0.00 H new ATOM 874 N ASP X 164 13.874 -0.484 -4.781 1.00 0.00 N ATOM 875 CA ASP X 164 14.533 -1.816 -4.623 1.00 0.00 C ATOM 876 C ASP X 164 14.631 -2.356 -3.173 1.00 0.00 C ATOM 877 O ASP X 164 14.181 -1.705 -2.230 1.00 0.00 O ATOM 878 CB ASP X 164 15.997 -1.674 -5.079 1.00 0.00 C ATOM 879 CG ASP X 164 16.159 -1.249 -6.526 1.00 0.00 C ATOM 880 OD1 ASP X 164 15.153 -1.109 -7.239 1.00 0.00 O ATOM 881 OD2 ASP X 164 17.303 -0.804 -6.799 1.00 0.00 O ATOM 0 H ASP X 164 14.459 0.177 -5.291 1.00 0.00 H new ATOM 0 HA ASP X 164 13.914 -2.503 -5.200 1.00 0.00 H new ATOM 0 HB2 ASP X 164 16.496 -0.945 -4.440 1.00 0.00 H new ATOM 0 HB3 ASP X 164 16.505 -2.627 -4.933 1.00 0.00 H new ATOM 886 N CYS X 165 15.223 -3.539 -2.976 1.00 0.00 N ATOM 887 CA CYS X 165 15.375 -4.074 -1.624 1.00 0.00 C ATOM 888 C CYS X 165 16.487 -3.324 -0.855 1.00 0.00 C ATOM 889 O CYS X 165 17.613 -3.811 -0.734 1.00 0.00 O ATOM 890 CB CYS X 165 15.791 -5.560 -1.681 1.00 0.00 C ATOM 891 SG CYS X 165 14.764 -6.715 -2.546 1.00 0.00 S ATOM 0 H CYS X 165 15.596 -4.131 -3.718 1.00 0.00 H new ATOM 0 HA CYS X 165 14.416 -3.953 -1.121 1.00 0.00 H new ATOM 0 HB2 CYS X 165 16.784 -5.605 -2.129 1.00 0.00 H new ATOM 0 HB3 CYS X 165 15.888 -5.913 -0.654 1.00 0.00 H new ATOM 0 HG CYS X 165 13.624 -6.157 -2.827 1.00 0.00 H new ATOM 896 N ARG X 166 16.155 -2.151 -0.343 1.00 0.00 N ATOM 897 CA ARG X 166 17.116 -1.306 0.362 1.00 0.00 C ATOM 898 C ARG X 166 16.518 -0.847 1.682 1.00 0.00 C ATOM 899 O ARG X 166 17.124 0.050 2.292 1.00 0.00 O ATOM 900 CB ARG X 166 17.411 -0.092 -0.526 1.00 0.00 C ATOM 901 CG ARG X 166 17.955 -0.539 -1.884 1.00 0.00 C ATOM 902 CD ARG X 166 18.454 0.586 -2.779 1.00 0.00 C ATOM 903 NE ARG X 166 18.745 0.050 -4.115 1.00 0.00 N ATOM 904 CZ ARG X 166 19.837 -0.607 -4.454 1.00 0.00 C ATOM 905 NH1 ARG X 166 20.792 -0.834 -3.599 1.00 0.00 N ATOM 906 NH2 ARG X 166 19.956 -1.052 -5.670 1.00 0.00 N ATOM 907 OXT ARG X 166 15.298 -1.134 1.807 1.00 0.00 O ATOM 0 H ARG X 166 15.217 -1.755 -0.401 1.00 0.00 H new ATOM 0 HA ARG X 166 18.034 -1.857 0.569 1.00 0.00 H new ATOM 0 HB2 ARG X 166 16.502 0.492 -0.667 1.00 0.00 H new ATOM 0 HB3 ARG X 166 18.135 0.558 -0.034 1.00 0.00 H new ATOM 0 HG2 ARG X 166 18.772 -1.241 -1.718 1.00 0.00 H new ATOM 0 HG3 ARG X 166 17.171 -1.082 -2.412 1.00 0.00 H new ATOM 0 HD2 ARG X 166 17.703 1.373 -2.846 1.00 0.00 H new ATOM 0 HD3 ARG X 166 19.350 1.036 -2.352 1.00 0.00 H new ATOM 0 HE ARG X 166 18.044 0.198 -4.841 1.00 0.00 H new ATOM 0 HH11 ARG X 166 20.707 -0.501 -2.639 1.00 0.00 H new ATOM 0 HH12 ARG X 166 21.626 -1.345 -3.889 1.00 0.00 H new ATOM 0 HH21 ARG X 166 19.210 -0.891 -6.347 1.00 0.00 H new ATOM 0 HH22 ARG X 166 20.795 -1.562 -5.947 1.00 0.00 H new