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 -149:sc= 0.469 USER MOD Set 1.2: X 135 CYS SG : rot -59:sc= 3.27 USER MOD Set 1.3: X 154 HIS : no HE2:sc= -3.19 K(o=0.62,f=-11!) USER MOD Set 1.4: X 157 CYS SG : rot -164:sc= 0.068 USER MOD Set 2.1: X 118 HIS : no HD1:sc= 0.201 K(o=-1.6,f=-14!) USER MOD Set 2.2: X 146 CYS SG : rot -176:sc= -1.21! USER MOD Set 2.3: X 148 ASN : amide:sc= 0.666 K(o=-1.6,f=-9.1!) USER MOD Set 2.4: X 149 CYS SG : rot -41:sc= -2.31 USER MOD Set 2.5: X 165 CYS SG : rot -3:sc= 1.04 USER MOD Single : X 142 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : X 150 LYS NZ :NH3+ -168:sc= 0.506 (180deg=0.454) USER MOD Single : X 152 THR OG1 : rot 160:sc= 0 USER MOD Single : X 153 CYS SG : rot 26:sc= 0.104 USER MOD Single : X 155 SER OG : rot 100:sc= -0.0301 USER MOD Single : X 159 SER OG : rot -69:sc= 1.21 USER MOD Single : X 162 GLN : amide:sc= -0.874 X(o=-0.87,f=-0.87) USER MOD ----------------------------------------------------------------- ATOM 152 N HIS X 118 12.954 -7.102 -5.257 1.00 0.00 N ATOM 153 CA HIS X 118 11.958 -7.668 -4.342 1.00 0.00 C ATOM 154 C HIS X 118 11.514 -9.073 -4.740 1.00 0.00 C ATOM 155 O HIS X 118 10.682 -9.237 -5.623 1.00 0.00 O ATOM 156 CB HIS X 118 10.698 -6.823 -4.219 1.00 0.00 C ATOM 157 CG HIS X 118 10.906 -5.457 -3.652 1.00 0.00 C ATOM 158 ND1 HIS X 118 11.693 -5.190 -2.531 1.00 0.00 N ATOM 159 CD2 HIS X 118 10.350 -4.271 -4.044 1.00 0.00 C ATOM 160 CE1 HIS X 118 11.592 -3.851 -2.324 1.00 0.00 C ATOM 161 NE2 HIS X 118 10.792 -3.296 -3.219 1.00 0.00 N ATOM 0 HA HIS X 118 12.481 -7.693 -3.386 1.00 0.00 H new ATOM 0 HB2 HIS X 118 10.247 -6.725 -5.206 1.00 0.00 H new ATOM 0 HB3 HIS X 118 9.982 -7.355 -3.592 1.00 0.00 H new ATOM 0 HD2 HIS X 118 9.672 -4.136 -4.873 1.00 0.00 H new ATOM 0 HE1 HIS X 118 12.097 -3.313 -1.535 1.00 0.00 H new ATOM 0 HE2 HIS X 118 10.551 -2.307 -3.277 1.00 0.00 H new ATOM 169 N ARG X 119 12.062 -10.089 -4.090 1.00 0.00 N ATOM 170 CA ARG X 119 11.685 -11.471 -4.393 1.00 0.00 C ATOM 171 C ARG X 119 10.225 -11.766 -4.084 1.00 0.00 C ATOM 172 O ARG X 119 9.618 -12.562 -4.785 1.00 0.00 O ATOM 173 CB ARG X 119 12.652 -12.472 -3.789 1.00 0.00 C ATOM 174 CG ARG X 119 12.712 -12.507 -2.288 1.00 0.00 C ATOM 175 CD ARG X 119 13.815 -13.498 -1.840 1.00 0.00 C ATOM 176 NE ARG X 119 15.162 -13.041 -2.222 1.00 0.00 N ATOM 177 CZ ARG X 119 15.841 -13.457 -3.287 1.00 0.00 C ATOM 178 NH1 ARG X 119 15.348 -14.350 -4.103 1.00 0.00 N ATOM 179 NH2 ARG X 119 17.026 -12.970 -3.534 1.00 0.00 N ATOM 0 H ARG X 119 12.763 -9.990 -3.356 1.00 0.00 H new ATOM 0 HA ARG X 119 11.772 -11.591 -5.473 1.00 0.00 H new ATOM 0 HB2 ARG X 119 12.384 -13.467 -4.145 1.00 0.00 H new ATOM 0 HB3 ARG X 119 13.651 -12.256 -4.168 1.00 0.00 H new ATOM 0 HG2 ARG X 119 12.922 -11.511 -1.898 1.00 0.00 H new ATOM 0 HG3 ARG X 119 11.747 -12.811 -1.882 1.00 0.00 H new ATOM 0 HD2 ARG X 119 13.769 -13.625 -0.758 1.00 0.00 H new ATOM 0 HD3 ARG X 119 13.625 -14.475 -2.284 1.00 0.00 H new ATOM 0 HE ARG X 119 15.610 -12.349 -1.621 1.00 0.00 H new ATOM 0 HH11 ARG X 119 14.423 -14.744 -3.930 1.00 0.00 H new ATOM 0 HH12 ARG X 119 15.888 -14.653 -4.913 1.00 0.00 H new ATOM 0 HH21 ARG X 119 17.430 -12.271 -2.911 1.00 0.00 H new ATOM 0 HH22 ARG X 119 17.548 -13.288 -4.350 1.00 0.00 H new ATOM 193 N PHE X 120 9.672 -11.148 -3.036 1.00 0.00 N ATOM 194 CA PHE X 120 8.257 -11.341 -2.692 1.00 0.00 C ATOM 195 C PHE X 120 7.849 -12.753 -2.295 1.00 0.00 C ATOM 196 O PHE X 120 7.059 -13.403 -2.952 1.00 0.00 O ATOM 197 CB PHE X 120 7.340 -10.799 -3.787 1.00 0.00 C ATOM 198 CG PHE X 120 7.315 -9.300 -3.874 1.00 0.00 C ATOM 199 CD1 PHE X 120 6.865 -8.539 -2.802 1.00 0.00 C ATOM 200 CD2 PHE X 120 7.703 -8.652 -5.029 1.00 0.00 C ATOM 201 CE1 PHE X 120 6.828 -7.164 -2.880 1.00 0.00 C ATOM 202 CE2 PHE X 120 7.658 -7.277 -5.111 1.00 0.00 C ATOM 203 CZ PHE X 120 7.230 -6.531 -4.032 1.00 0.00 C ATOM 0 H PHE X 120 10.176 -10.515 -2.415 1.00 0.00 H new ATOM 0 HA PHE X 120 8.131 -10.758 -1.780 1.00 0.00 H new ATOM 0 HB2 PHE X 120 7.659 -11.203 -4.748 1.00 0.00 H new ATOM 0 HB3 PHE X 120 6.327 -11.160 -3.610 1.00 0.00 H new ATOM 0 HD1 PHE X 120 6.540 -9.031 -1.897 1.00 0.00 H new ATOM 0 HD2 PHE X 120 8.045 -9.228 -5.876 1.00 0.00 H new ATOM 0 HE1 PHE X 120 6.483 -6.584 -2.037 1.00 0.00 H new ATOM 0 HE2 PHE X 120 7.959 -6.782 -6.023 1.00 0.00 H new ATOM 0 HZ PHE X 120 7.211 -5.453 -4.092 1.00 0.00 H new ATOM 213 N VAL X 121 8.425 -13.236 -1.212 1.00 0.00 N ATOM 214 CA VAL X 121 8.094 -14.584 -0.721 1.00 0.00 C ATOM 215 C VAL X 121 6.651 -14.598 -0.189 1.00 0.00 C ATOM 216 O VAL X 121 6.341 -14.042 0.854 1.00 0.00 O ATOM 217 CB VAL X 121 9.000 -15.020 0.415 1.00 0.00 C ATOM 218 CG1 VAL X 121 8.719 -16.454 0.816 1.00 0.00 C ATOM 219 CG2 VAL X 121 10.464 -14.853 0.038 1.00 0.00 C ATOM 0 H VAL X 121 9.116 -12.734 -0.654 1.00 0.00 H new ATOM 0 HA VAL X 121 8.222 -15.267 -1.561 1.00 0.00 H new ATOM 0 HB VAL X 121 8.790 -14.378 1.271 1.00 0.00 H new ATOM 0 HG11 VAL X 121 9.382 -16.740 1.632 1.00 0.00 H new ATOM 0 HG12 VAL X 121 7.683 -16.544 1.142 1.00 0.00 H new ATOM 0 HG13 VAL X 121 8.889 -17.110 -0.037 1.00 0.00 H new ATOM 0 HG21 VAL X 121 11.093 -15.172 0.869 1.00 0.00 H new ATOM 0 HG22 VAL X 121 10.686 -15.461 -0.839 1.00 0.00 H new ATOM 0 HG23 VAL X 121 10.665 -13.805 -0.187 1.00 0.00 H new ATOM 229 N GLU X 122 5.782 -15.245 -0.932 1.00 0.00 N ATOM 230 CA GLU X 122 4.363 -15.367 -0.620 1.00 0.00 C ATOM 231 C GLU X 122 4.019 -15.943 0.775 1.00 0.00 C ATOM 232 O GLU X 122 4.503 -16.993 1.202 1.00 0.00 O ATOM 233 CB GLU X 122 3.654 -16.197 -1.727 1.00 0.00 C ATOM 234 CG GLU X 122 3.928 -17.744 -1.817 1.00 0.00 C ATOM 235 CD GLU X 122 5.227 -18.178 -2.524 1.00 0.00 C ATOM 236 OE1 GLU X 122 6.215 -17.415 -2.476 1.00 0.00 O ATOM 237 OE2 GLU X 122 5.335 -19.412 -2.678 1.00 0.00 O ATOM 0 H GLU X 122 6.044 -15.717 -1.797 1.00 0.00 H new ATOM 0 HA GLU X 122 3.995 -14.341 -0.589 1.00 0.00 H new ATOM 0 HB2 GLU X 122 2.580 -16.060 -1.603 1.00 0.00 H new ATOM 0 HB3 GLU X 122 3.922 -15.759 -2.689 1.00 0.00 H new ATOM 0 HG2 GLU X 122 3.941 -18.146 -0.804 1.00 0.00 H new ATOM 0 HG3 GLU X 122 3.088 -18.209 -2.334 1.00 0.00 H new ATOM 244 N LEU X 123 3.166 -15.222 1.481 1.00 0.00 N ATOM 245 CA LEU X 123 2.684 -15.598 2.790 1.00 0.00 C ATOM 246 C LEU X 123 1.584 -16.643 2.604 1.00 0.00 C ATOM 247 O LEU X 123 0.457 -16.303 2.260 1.00 0.00 O ATOM 248 CB LEU X 123 2.141 -14.341 3.479 1.00 0.00 C ATOM 249 CG LEU X 123 1.346 -14.540 4.765 1.00 0.00 C ATOM 250 CD1 LEU X 123 2.161 -15.230 5.832 1.00 0.00 C ATOM 251 CD2 LEU X 123 0.876 -13.198 5.276 1.00 0.00 C ATOM 0 H LEU X 123 2.782 -14.338 1.148 1.00 0.00 H new ATOM 0 HA LEU X 123 3.475 -16.022 3.408 1.00 0.00 H new ATOM 0 HB2 LEU X 123 2.984 -13.686 3.701 1.00 0.00 H new ATOM 0 HB3 LEU X 123 1.506 -13.813 2.767 1.00 0.00 H new ATOM 0 HG LEU X 123 0.493 -15.179 4.536 1.00 0.00 H new ATOM 0 HD11 LEU X 123 1.556 -15.351 6.730 1.00 0.00 H new ATOM 0 HD12 LEU X 123 2.477 -16.209 5.472 1.00 0.00 H new ATOM 0 HD13 LEU X 123 3.040 -14.628 6.065 1.00 0.00 H new ATOM 0 HD21 LEU X 123 0.307 -13.338 6.195 1.00 0.00 H new ATOM 0 HD22 LEU X 123 1.739 -12.562 5.476 1.00 0.00 H new ATOM 0 HD23 LEU X 123 0.242 -12.725 4.526 1.00 0.00 H new ATOM 330 N PRO X 129 -7.963 -14.435 8.316 1.00 0.00 N ATOM 331 CA PRO X 129 -7.287 -13.223 7.840 1.00 0.00 C ATOM 332 C PRO X 129 -5.764 -13.275 7.849 1.00 0.00 C ATOM 333 O PRO X 129 -5.142 -14.104 8.504 1.00 0.00 O ATOM 334 CB PRO X 129 -7.726 -12.177 8.872 1.00 0.00 C ATOM 335 CG PRO X 129 -7.888 -12.968 10.118 1.00 0.00 C ATOM 336 CD PRO X 129 -8.533 -14.244 9.661 1.00 0.00 C ATOM 0 HA PRO X 129 -7.549 -13.038 6.798 1.00 0.00 H new ATOM 0 HB2 PRO X 129 -6.980 -11.391 8.989 1.00 0.00 H new ATOM 0 HB3 PRO X 129 -8.657 -11.692 8.581 1.00 0.00 H new ATOM 0 HG2 PRO X 129 -6.928 -13.157 10.598 1.00 0.00 H new ATOM 0 HG3 PRO X 129 -8.510 -12.445 10.844 1.00 0.00 H new ATOM 0 HD2 PRO X 129 -8.295 -15.077 10.323 1.00 0.00 H new ATOM 0 HD3 PRO X 129 -9.619 -14.160 9.632 1.00 0.00 H new ATOM 344 N GLY X 130 -5.180 -12.335 7.128 1.00 0.00 N ATOM 345 CA GLY X 130 -3.746 -12.180 7.047 1.00 0.00 C ATOM 346 C GLY X 130 -3.764 -10.687 6.870 1.00 0.00 C ATOM 347 O GLY X 130 -4.840 -10.187 6.563 1.00 0.00 O ATOM 0 H GLY X 130 -5.698 -11.651 6.577 1.00 0.00 H new ATOM 0 HA2 GLY X 130 -3.222 -12.505 7.946 1.00 0.00 H new ATOM 0 HA3 GLY X 130 -3.298 -12.712 6.208 1.00 0.00 H new ATOM 351 N TRP X 131 -2.672 -9.966 7.055 1.00 0.00 N ATOM 352 CA TRP X 131 -2.707 -8.507 6.910 1.00 0.00 C ATOM 353 C TRP X 131 -1.609 -7.925 6.009 1.00 0.00 C ATOM 354 O TRP X 131 -0.445 -8.301 6.138 1.00 0.00 O ATOM 355 CB TRP X 131 -2.629 -7.925 8.323 1.00 0.00 C ATOM 356 CG TRP X 131 -3.843 -8.367 9.123 1.00 0.00 C ATOM 357 CD1 TRP X 131 -3.966 -9.475 9.915 1.00 0.00 C ATOM 358 CD2 TRP X 131 -5.122 -7.710 9.183 1.00 0.00 C ATOM 359 NE1 TRP X 131 -5.226 -9.556 10.440 1.00 0.00 N ATOM 360 CE2 TRP X 131 -5.960 -8.490 10.009 1.00 0.00 C ATOM 361 CE3 TRP X 131 -5.639 -6.548 8.619 1.00 0.00 C ATOM 362 CZ2 TRP X 131 -7.284 -8.141 10.266 1.00 0.00 C ATOM 363 CZ3 TRP X 131 -6.949 -6.192 8.880 1.00 0.00 C ATOM 364 CH2 TRP X 131 -7.763 -6.991 9.694 1.00 0.00 C ATOM 0 H TRP X 131 -1.760 -10.351 7.302 1.00 0.00 H new ATOM 0 HA TRP X 131 -3.631 -8.232 6.401 1.00 0.00 H new ATOM 0 HB2 TRP X 131 -1.715 -8.259 8.815 1.00 0.00 H new ATOM 0 HB3 TRP X 131 -2.587 -6.837 8.277 1.00 0.00 H new ATOM 0 HD1 TRP X 131 -3.176 -10.188 10.100 1.00 0.00 H new ATOM 0 HE1 TRP X 131 -5.563 -10.296 11.056 1.00 0.00 H new ATOM 0 HE3 TRP X 131 -5.023 -5.930 7.983 1.00 0.00 H new ATOM 0 HZ2 TRP X 131 -7.912 -8.755 10.894 1.00 0.00 H new ATOM 0 HZ3 TRP X 131 -7.350 -5.286 8.451 1.00 0.00 H new ATOM 0 HH2 TRP X 131 -8.786 -6.695 9.874 1.00 0.00 H new ATOM 375 N CYS X 132 -1.988 -7.016 5.110 1.00 0.00 N ATOM 376 CA CYS X 132 -1.046 -6.336 4.215 1.00 0.00 C ATOM 377 C CYS X 132 -0.418 -5.341 5.173 1.00 0.00 C ATOM 378 O CYS X 132 -1.010 -4.303 5.417 1.00 0.00 O ATOM 379 CB CYS X 132 -1.818 -5.618 3.091 1.00 0.00 C ATOM 380 SG CYS X 132 -0.848 -4.667 1.896 1.00 0.00 S ATOM 0 H CYS X 132 -2.958 -6.729 4.980 1.00 0.00 H new ATOM 0 HA CYS X 132 -0.328 -6.983 3.711 1.00 0.00 H new ATOM 0 HB2 CYS X 132 -2.389 -6.367 2.542 1.00 0.00 H new ATOM 0 HB3 CYS X 132 -2.538 -4.944 3.554 1.00 0.00 H new ATOM 0 HG CYS X 132 -1.549 -3.657 1.474 1.00 0.00 H new ATOM 385 N ASP X 133 0.755 -5.638 5.708 1.00 0.00 N ATOM 386 CA ASP X 133 1.408 -4.740 6.684 1.00 0.00 C ATOM 387 C ASP X 133 1.579 -3.350 6.085 1.00 0.00 C ATOM 388 O ASP X 133 1.529 -2.342 6.779 1.00 0.00 O ATOM 389 CB ASP X 133 2.693 -5.360 7.295 1.00 0.00 C ATOM 390 CG ASP X 133 3.779 -5.624 6.273 1.00 0.00 C ATOM 391 OD1 ASP X 133 3.409 -5.680 5.106 1.00 0.00 O ATOM 392 OD2 ASP X 133 4.867 -6.117 6.673 1.00 0.00 O ATOM 0 H ASP X 133 1.282 -6.484 5.494 1.00 0.00 H new ATOM 0 HA ASP X 133 0.755 -4.616 7.548 1.00 0.00 H new ATOM 0 HB2 ASP X 133 3.081 -4.690 8.062 1.00 0.00 H new ATOM 0 HB3 ASP X 133 2.436 -6.296 7.790 1.00 0.00 H new ATOM 397 N LEU X 134 1.722 -3.326 4.776 1.00 0.00 N ATOM 398 CA LEU X 134 1.806 -2.101 4.005 1.00 0.00 C ATOM 399 C LEU X 134 0.507 -1.256 4.119 1.00 0.00 C ATOM 400 O LEU X 134 0.552 -0.064 4.413 1.00 0.00 O ATOM 401 CB LEU X 134 2.048 -2.491 2.548 1.00 0.00 C ATOM 402 CG LEU X 134 1.721 -1.436 1.499 1.00 0.00 C ATOM 403 CD1 LEU X 134 2.608 -0.214 1.622 1.00 0.00 C ATOM 404 CD2 LEU X 134 1.878 -2.054 0.148 1.00 0.00 C ATOM 0 H LEU X 134 1.784 -4.171 4.208 1.00 0.00 H new ATOM 0 HA LEU X 134 2.619 -1.486 4.390 1.00 0.00 H new ATOM 0 HB2 LEU X 134 3.097 -2.768 2.438 1.00 0.00 H new ATOM 0 HB3 LEU X 134 1.459 -3.382 2.331 1.00 0.00 H new ATOM 0 HG LEU X 134 0.696 -1.097 1.651 1.00 0.00 H new ATOM 0 HD11 LEU X 134 2.338 0.510 0.854 1.00 0.00 H new ATOM 0 HD12 LEU X 134 2.475 0.235 2.606 1.00 0.00 H new ATOM 0 HD13 LEU X 134 3.650 -0.507 1.495 1.00 0.00 H new ATOM 0 HD21 LEU X 134 1.648 -1.315 -0.619 1.00 0.00 H new ATOM 0 HD22 LEU X 134 2.904 -2.400 0.023 1.00 0.00 H new ATOM 0 HD23 LEU X 134 1.196 -2.899 0.053 1.00 0.00 H new ATOM 416 N CYS X 135 -0.634 -1.883 3.834 1.00 0.00 N ATOM 417 CA CYS X 135 -1.941 -1.206 3.858 1.00 0.00 C ATOM 418 C CYS X 135 -2.669 -1.129 5.206 1.00 0.00 C ATOM 419 O CYS X 135 -3.483 -0.240 5.445 1.00 0.00 O ATOM 420 CB CYS X 135 -2.906 -1.948 2.913 1.00 0.00 C ATOM 421 SG CYS X 135 -2.559 -1.794 1.174 1.00 0.00 S ATOM 0 H CYS X 135 -0.684 -2.870 3.581 1.00 0.00 H new ATOM 0 HA CYS X 135 -1.697 -0.183 3.572 1.00 0.00 H new ATOM 0 HB2 CYS X 135 -2.897 -3.006 3.174 1.00 0.00 H new ATOM 0 HB3 CYS X 135 -3.916 -1.583 3.096 1.00 0.00 H new ATOM 0 HG CYS X 135 -2.589 -0.539 0.835 1.00 0.00 H new ATOM 426 N GLY X 136 -2.432 -2.122 6.040 1.00 0.00 N ATOM 427 CA GLY X 136 -3.103 -2.234 7.323 1.00 0.00 C ATOM 428 C GLY X 136 -4.397 -3.009 7.110 1.00 0.00 C ATOM 429 O GLY X 136 -5.087 -3.373 8.053 1.00 0.00 O ATOM 0 H GLY X 136 -1.770 -2.874 5.849 1.00 0.00 H new ATOM 0 HA2 GLY X 136 -2.466 -2.747 8.043 1.00 0.00 H new ATOM 0 HA3 GLY X 136 -3.313 -1.245 7.731 1.00 0.00 H new ATOM 433 N ARG X 137 -4.716 -3.257 5.842 1.00 0.00 N ATOM 434 CA ARG X 137 -5.927 -3.979 5.437 1.00 0.00 C ATOM 435 C ARG X 137 -5.723 -5.479 5.244 1.00 0.00 C ATOM 436 O ARG X 137 -4.662 -5.926 4.825 1.00 0.00 O ATOM 437 CB ARG X 137 -6.409 -3.387 4.123 1.00 0.00 C ATOM 438 CG ARG X 137 -6.824 -1.939 4.251 1.00 0.00 C ATOM 439 CD ARG X 137 -7.246 -1.390 2.919 1.00 0.00 C ATOM 440 NE ARG X 137 -6.137 -1.265 1.971 1.00 0.00 N ATOM 441 CZ ARG X 137 -6.281 -0.896 0.712 1.00 0.00 C ATOM 442 NH1 ARG X 137 -7.467 -0.629 0.237 1.00 0.00 N ATOM 443 NH2 ARG X 137 -5.240 -0.795 -0.064 1.00 0.00 N ATOM 0 H ARG X 137 -4.137 -2.961 5.056 1.00 0.00 H new ATOM 0 HA ARG X 137 -6.651 -3.865 6.244 1.00 0.00 H new ATOM 0 HB2 ARG X 137 -5.616 -3.469 3.380 1.00 0.00 H new ATOM 0 HB3 ARG X 137 -7.252 -3.971 3.754 1.00 0.00 H new ATOM 0 HG2 ARG X 137 -7.645 -1.852 4.963 1.00 0.00 H new ATOM 0 HG3 ARG X 137 -5.996 -1.351 4.647 1.00 0.00 H new ATOM 0 HD2 ARG X 137 -8.010 -2.039 2.491 1.00 0.00 H new ATOM 0 HD3 ARG X 137 -7.704 -0.411 3.065 1.00 0.00 H new ATOM 0 HE ARG X 137 -5.196 -1.476 2.304 1.00 0.00 H new ATOM 0 HH11 ARG X 137 -8.287 -0.705 0.839 1.00 0.00 H new ATOM 0 HH12 ARG X 137 -7.574 -0.344 -0.737 1.00 0.00 H new ATOM 0 HH21 ARG X 137 -4.310 -1.001 0.301 1.00 0.00 H new ATOM 0 HH22 ARG X 137 -5.355 -0.510 -1.037 1.00 0.00 H new ATOM 457 N GLU X 138 -6.753 -6.241 5.558 1.00 0.00 N ATOM 458 CA GLU X 138 -6.754 -7.699 5.431 1.00 0.00 C ATOM 459 C GLU X 138 -6.403 -8.227 4.029 1.00 0.00 C ATOM 460 O GLU X 138 -6.933 -7.767 3.019 1.00 0.00 O ATOM 461 CB GLU X 138 -8.127 -8.250 5.872 1.00 0.00 C ATOM 462 CG GLU X 138 -9.342 -7.831 5.002 1.00 0.00 C ATOM 463 CD GLU X 138 -9.600 -6.321 5.003 1.00 0.00 C ATOM 464 OE1 GLU X 138 -9.455 -5.711 6.088 1.00 0.00 O ATOM 465 OE2 GLU X 138 -9.749 -5.766 3.893 1.00 0.00 O ATOM 0 H GLU X 138 -7.631 -5.865 5.915 1.00 0.00 H new ATOM 0 HA GLU X 138 -5.956 -8.057 6.082 1.00 0.00 H new ATOM 0 HB2 GLU X 138 -8.072 -9.339 5.883 1.00 0.00 H new ATOM 0 HB3 GLU X 138 -8.312 -7.929 6.897 1.00 0.00 H new ATOM 0 HG2 GLU X 138 -9.177 -8.163 3.977 1.00 0.00 H new ATOM 0 HG3 GLU X 138 -10.233 -8.344 5.364 1.00 0.00 H new ATOM 472 N VAL X 139 -5.518 -9.211 3.959 1.00 0.00 N ATOM 473 CA VAL X 139 -5.150 -9.798 2.673 1.00 0.00 C ATOM 474 C VAL X 139 -5.929 -11.076 2.391 1.00 0.00 C ATOM 475 O VAL X 139 -5.532 -12.172 2.758 1.00 0.00 O ATOM 476 CB VAL X 139 -3.620 -10.088 2.548 1.00 0.00 C ATOM 477 CG1 VAL X 139 -2.889 -8.829 2.365 1.00 0.00 C ATOM 478 CG2 VAL X 139 -3.046 -10.750 3.762 1.00 0.00 C ATOM 0 H VAL X 139 -5.045 -9.618 4.766 1.00 0.00 H new ATOM 0 HA VAL X 139 -5.411 -9.045 1.929 1.00 0.00 H new ATOM 0 HB VAL X 139 -3.511 -10.758 1.695 1.00 0.00 H new ATOM 0 HG11 VAL X 139 -1.822 -9.037 2.278 1.00 0.00 H new ATOM 0 HG12 VAL X 139 -3.237 -8.335 1.458 1.00 0.00 H new ATOM 0 HG13 VAL X 139 -3.064 -8.179 3.222 1.00 0.00 H new ATOM 0 HG21 VAL X 139 -1.981 -10.924 3.612 1.00 0.00 H new ATOM 0 HG22 VAL X 139 -3.190 -10.106 4.630 1.00 0.00 H new ATOM 0 HG23 VAL X 139 -3.549 -11.702 3.929 1.00 0.00 H new ATOM 488 N LEU X 140 -7.053 -10.928 1.709 1.00 0.00 N ATOM 489 CA LEU X 140 -7.856 -12.091 1.336 1.00 0.00 C ATOM 490 C LEU X 140 -6.989 -12.806 0.301 1.00 0.00 C ATOM 491 O LEU X 140 -6.774 -14.015 0.334 1.00 0.00 O ATOM 492 CB LEU X 140 -9.207 -11.658 0.755 1.00 0.00 C ATOM 493 CG LEU X 140 -10.121 -10.906 1.735 1.00 0.00 C ATOM 494 CD1 LEU X 140 -11.438 -10.628 1.055 1.00 0.00 C ATOM 495 CD2 LEU X 140 -10.375 -11.702 3.002 1.00 0.00 C ATOM 0 H LEU X 140 -7.430 -10.030 1.404 1.00 0.00 H new ATOM 0 HA LEU X 140 -8.104 -12.734 2.180 1.00 0.00 H new ATOM 0 HB2 LEU X 140 -9.026 -11.022 -0.112 1.00 0.00 H new ATOM 0 HB3 LEU X 140 -9.733 -12.543 0.397 1.00 0.00 H new ATOM 0 HG LEU X 140 -9.623 -9.979 2.019 1.00 0.00 H new ATOM 0 HD11 LEU X 140 -12.096 -10.094 1.741 1.00 0.00 H new ATOM 0 HD12 LEU X 140 -11.268 -10.019 0.167 1.00 0.00 H new ATOM 0 HD13 LEU X 140 -11.904 -11.570 0.765 1.00 0.00 H new ATOM 0 HD21 LEU X 140 -11.026 -11.132 3.665 1.00 0.00 H new ATOM 0 HD22 LEU X 140 -10.854 -12.647 2.748 1.00 0.00 H new ATOM 0 HD23 LEU X 140 -9.428 -11.899 3.504 1.00 0.00 H new ATOM 507 N ARG X 141 -6.495 -11.999 -0.625 1.00 0.00 N ATOM 508 CA ARG X 141 -5.596 -12.436 -1.689 1.00 0.00 C ATOM 509 C ARG X 141 -4.291 -12.886 -1.027 1.00 0.00 C ATOM 510 O ARG X 141 -3.865 -12.272 -0.070 1.00 0.00 O ATOM 511 CB ARG X 141 -5.321 -11.255 -2.621 1.00 0.00 C ATOM 512 CG ARG X 141 -4.410 -11.566 -3.786 1.00 0.00 C ATOM 513 CD ARG X 141 -5.137 -12.386 -4.839 1.00 0.00 C ATOM 514 NE ARG X 141 -4.280 -12.690 -5.986 1.00 0.00 N ATOM 515 CZ ARG X 141 -4.091 -11.873 -7.009 1.00 0.00 C ATOM 516 NH1 ARG X 141 -4.669 -10.704 -7.050 1.00 0.00 N ATOM 517 NH2 ARG X 141 -3.315 -12.234 -7.997 1.00 0.00 N ATOM 0 H ARG X 141 -6.710 -11.003 -0.661 1.00 0.00 H new ATOM 0 HA ARG X 141 -6.032 -13.251 -2.267 1.00 0.00 H new ATOM 0 HB2 ARG X 141 -6.271 -10.887 -3.009 1.00 0.00 H new ATOM 0 HB3 ARG X 141 -4.880 -10.446 -2.039 1.00 0.00 H new ATOM 0 HG2 ARG X 141 -4.048 -10.638 -4.228 1.00 0.00 H new ATOM 0 HG3 ARG X 141 -3.536 -12.113 -3.433 1.00 0.00 H new ATOM 0 HD2 ARG X 141 -5.490 -13.316 -4.394 1.00 0.00 H new ATOM 0 HD3 ARG X 141 -6.017 -11.841 -5.179 1.00 0.00 H new ATOM 0 HE ARG X 141 -3.798 -13.589 -5.997 1.00 0.00 H new ATOM 0 HH11 ARG X 141 -5.277 -10.409 -6.286 1.00 0.00 H new ATOM 0 HH12 ARG X 141 -4.513 -10.086 -7.846 1.00 0.00 H new ATOM 0 HH21 ARG X 141 -2.856 -13.145 -7.979 1.00 0.00 H new ATOM 0 HH22 ARG X 141 -3.168 -11.605 -8.786 1.00 0.00 H new ATOM 531 N GLN X 142 -3.641 -13.920 -1.536 1.00 0.00 N ATOM 532 CA GLN X 142 -2.380 -14.372 -0.955 1.00 0.00 C ATOM 533 C GLN X 142 -1.327 -13.269 -1.082 1.00 0.00 C ATOM 534 O GLN X 142 -0.969 -12.838 -2.178 1.00 0.00 O ATOM 535 CB GLN X 142 -1.903 -15.651 -1.643 1.00 0.00 C ATOM 536 CG GLN X 142 -0.551 -16.131 -1.139 1.00 0.00 C ATOM 537 CD GLN X 142 -0.113 -17.417 -1.792 1.00 0.00 C ATOM 538 OE1 GLN X 142 -0.340 -17.644 -2.967 1.00 0.00 O ATOM 539 NE2 GLN X 142 0.530 -18.261 -1.030 1.00 0.00 N ATOM 0 H GLN X 142 -3.958 -14.459 -2.341 1.00 0.00 H new ATOM 0 HA GLN X 142 -2.535 -14.592 0.101 1.00 0.00 H new ATOM 0 HB2 GLN X 142 -2.642 -16.437 -1.488 1.00 0.00 H new ATOM 0 HB3 GLN X 142 -1.843 -15.478 -2.717 1.00 0.00 H new ATOM 0 HG2 GLN X 142 0.197 -15.360 -1.325 1.00 0.00 H new ATOM 0 HG3 GLN X 142 -0.599 -16.274 -0.060 1.00 0.00 H new ATOM 0 HE21 GLN X 142 0.701 -18.035 -0.050 1.00 0.00 H new ATOM 0 HE22 GLN X 142 0.861 -19.146 -1.415 1.00 0.00 H new ATOM 548 N ALA X 143 -0.867 -12.800 0.065 1.00 0.00 N ATOM 549 CA ALA X 143 0.122 -11.739 0.149 1.00 0.00 C ATOM 550 C ALA X 143 1.544 -12.172 -0.234 1.00 0.00 C ATOM 551 O ALA X 143 1.878 -13.340 -0.185 1.00 0.00 O ATOM 552 CB ALA X 143 0.102 -11.192 1.529 1.00 0.00 C ATOM 0 H ALA X 143 -1.173 -13.149 0.974 1.00 0.00 H new ATOM 0 HA ALA X 143 -0.152 -10.980 -0.584 1.00 0.00 H new ATOM 0 HB1 ALA X 143 0.838 -10.393 1.614 1.00 0.00 H new ATOM 0 HB2 ALA X 143 -0.890 -10.797 1.749 1.00 0.00 H new ATOM 0 HB3 ALA X 143 0.343 -11.984 2.238 1.00 0.00 H new ATOM 558 N LEU X 144 2.355 -11.206 -0.629 1.00 0.00 N ATOM 559 CA LEU X 144 3.745 -11.394 -1.050 1.00 0.00 C ATOM 560 C LEU X 144 4.701 -10.639 -0.140 1.00 0.00 C ATOM 561 O LEU X 144 4.536 -9.437 0.026 1.00 0.00 O ATOM 562 CB LEU X 144 3.858 -10.788 -2.425 1.00 0.00 C ATOM 563 CG LEU X 144 3.309 -11.656 -3.573 1.00 0.00 C ATOM 564 CD1 LEU X 144 3.383 -10.862 -4.861 1.00 0.00 C ATOM 565 CD2 LEU X 144 4.077 -12.929 -3.804 1.00 0.00 C ATOM 0 H LEU X 144 2.059 -10.231 -0.669 1.00 0.00 H new ATOM 0 HA LEU X 144 3.998 -12.454 -1.023 1.00 0.00 H new ATOM 0 HB2 LEU X 144 3.331 -9.834 -2.428 1.00 0.00 H new ATOM 0 HB3 LEU X 144 4.908 -10.573 -2.624 1.00 0.00 H new ATOM 0 HG LEU X 144 2.292 -11.924 -3.286 1.00 0.00 H new ATOM 0 HD11 LEU X 144 2.997 -11.465 -5.683 1.00 0.00 H new ATOM 0 HD12 LEU X 144 2.786 -9.955 -4.764 1.00 0.00 H new ATOM 0 HD13 LEU X 144 4.420 -10.593 -5.064 1.00 0.00 H new ATOM 0 HD21 LEU X 144 3.626 -13.481 -4.628 1.00 0.00 H new ATOM 0 HD22 LEU X 144 5.112 -12.690 -4.050 1.00 0.00 H new ATOM 0 HD23 LEU X 144 4.050 -13.539 -2.901 1.00 0.00 H new ATOM 577 N ARG X 145 5.690 -11.296 0.455 1.00 0.00 N ATOM 578 CA ARG X 145 6.581 -10.586 1.363 1.00 0.00 C ATOM 579 C ARG X 145 7.997 -10.501 0.907 1.00 0.00 C ATOM 580 O ARG X 145 8.710 -11.503 0.923 1.00 0.00 O ATOM 581 CB ARG X 145 6.607 -11.252 2.740 1.00 0.00 C ATOM 582 CG ARG X 145 7.446 -10.405 3.729 1.00 0.00 C ATOM 583 CD ARG X 145 7.430 -10.889 5.168 1.00 0.00 C ATOM 584 NE ARG X 145 8.225 -9.973 6.000 1.00 0.00 N ATOM 585 CZ ARG X 145 7.766 -8.835 6.508 1.00 0.00 C ATOM 586 NH1 ARG X 145 6.535 -8.460 6.298 1.00 0.00 N ATOM 587 NH2 ARG X 145 8.544 -8.073 7.224 1.00 0.00 N ATOM 0 H ARG X 145 5.892 -12.288 0.331 1.00 0.00 H new ATOM 0 HA ARG X 145 6.167 -9.578 1.397 1.00 0.00 H new ATOM 0 HB2 ARG X 145 5.590 -11.364 3.117 1.00 0.00 H new ATOM 0 HB3 ARG X 145 7.029 -12.254 2.659 1.00 0.00 H new ATOM 0 HG2 ARG X 145 8.479 -10.385 3.380 1.00 0.00 H new ATOM 0 HG3 ARG X 145 7.081 -9.378 3.704 1.00 0.00 H new ATOM 0 HD2 ARG X 145 6.405 -10.936 5.536 1.00 0.00 H new ATOM 0 HD3 ARG X 145 7.837 -11.898 5.228 1.00 0.00 H new ATOM 0 HE ARG X 145 9.192 -10.228 6.200 1.00 0.00 H new ATOM 0 HH11 ARG X 145 5.913 -9.043 5.738 1.00 0.00 H new ATOM 0 HH12 ARG X 145 6.194 -7.584 6.694 1.00 0.00 H new ATOM 0 HH21 ARG X 145 9.510 -8.350 7.397 1.00 0.00 H new ATOM 0 HH22 ARG X 145 8.186 -7.200 7.612 1.00 0.00 H new ATOM 601 N CYS X 146 8.452 -9.329 0.524 1.00 0.00 N ATOM 602 CA CYS X 146 9.848 -9.227 0.160 1.00 0.00 C ATOM 603 C CYS X 146 10.649 -9.204 1.482 1.00 0.00 C ATOM 604 O CYS X 146 10.907 -8.153 2.076 1.00 0.00 O ATOM 605 CB CYS X 146 10.140 -8.030 -0.709 1.00 0.00 C ATOM 606 SG CYS X 146 11.911 -7.876 -0.950 1.00 0.00 S ATOM 0 H CYS X 146 7.906 -8.470 0.457 1.00 0.00 H new ATOM 0 HA CYS X 146 10.141 -10.080 -0.453 1.00 0.00 H new ATOM 0 HB2 CYS X 146 9.640 -8.137 -1.672 1.00 0.00 H new ATOM 0 HB3 CYS X 146 9.746 -7.126 -0.244 1.00 0.00 H new ATOM 0 HG CYS X 146 12.164 -6.800 -1.634 1.00 0.00 H new ATOM 611 N ALA X 147 11.002 -10.398 1.936 1.00 0.00 N ATOM 612 CA ALA X 147 11.743 -10.604 3.170 1.00 0.00 C ATOM 613 C ALA X 147 13.125 -9.970 3.117 1.00 0.00 C ATOM 614 O ALA X 147 13.801 -9.862 4.132 1.00 0.00 O ATOM 615 CB ALA X 147 11.861 -12.096 3.444 1.00 0.00 C ATOM 0 H ALA X 147 10.777 -11.265 1.448 1.00 0.00 H new ATOM 0 HA ALA X 147 11.196 -10.119 3.978 1.00 0.00 H new ATOM 0 HB1 ALA X 147 12.416 -12.253 4.369 1.00 0.00 H new ATOM 0 HB2 ALA X 147 10.865 -12.528 3.541 1.00 0.00 H new ATOM 0 HB3 ALA X 147 12.386 -12.577 2.619 1.00 0.00 H new ATOM 621 N ASN X 148 13.546 -9.567 1.926 1.00 0.00 N ATOM 622 CA ASN X 148 14.844 -8.934 1.760 1.00 0.00 C ATOM 623 C ASN X 148 14.926 -7.628 2.494 1.00 0.00 C ATOM 624 O ASN X 148 16.030 -7.157 2.800 1.00 0.00 O ATOM 625 CB ASN X 148 15.180 -8.639 0.289 1.00 0.00 C ATOM 626 CG ASN X 148 15.253 -9.869 -0.577 1.00 0.00 C ATOM 627 OD1 ASN X 148 15.143 -10.997 -0.118 1.00 0.00 O ATOM 628 ND2 ASN X 148 15.409 -9.647 -1.858 1.00 0.00 N ATOM 0 H ASN X 148 13.009 -9.667 1.065 1.00 0.00 H new ATOM 0 HA ASN X 148 15.555 -9.653 2.166 1.00 0.00 H new ATOM 0 HB2 ASN X 148 14.427 -7.964 -0.118 1.00 0.00 H new ATOM 0 HB3 ASN X 148 16.135 -8.116 0.242 1.00 0.00 H new ATOM 0 HD21 ASN X 148 15.442 -10.430 -2.511 1.00 0.00 H new ATOM 0 HD22 ASN X 148 15.497 -8.691 -2.203 1.00 0.00 H new ATOM 635 N CYS X 149 13.781 -7.022 2.770 1.00 0.00 N ATOM 636 CA CYS X 149 13.818 -5.742 3.400 1.00 0.00 C ATOM 637 C CYS X 149 12.550 -5.159 3.993 1.00 0.00 C ATOM 638 O CYS X 149 12.519 -4.648 5.113 1.00 0.00 O ATOM 639 CB CYS X 149 14.225 -4.807 2.239 1.00 0.00 C ATOM 640 SG CYS X 149 13.234 -5.045 0.707 1.00 0.00 S ATOM 0 H CYS X 149 12.852 -7.392 2.570 1.00 0.00 H new ATOM 0 HA CYS X 149 14.467 -5.842 4.270 1.00 0.00 H new ATOM 0 HB2 CYS X 149 14.126 -3.772 2.567 1.00 0.00 H new ATOM 0 HB3 CYS X 149 15.278 -4.968 2.008 1.00 0.00 H new ATOM 0 HG CYS X 149 13.038 -6.315 0.510 1.00 0.00 H new ATOM 645 N LYS X 150 11.540 -5.170 3.159 1.00 0.00 N ATOM 646 CA LYS X 150 10.271 -4.522 3.458 1.00 0.00 C ATOM 647 C LYS X 150 9.058 -5.247 4.076 1.00 0.00 C ATOM 648 O LYS X 150 9.102 -5.707 5.211 1.00 0.00 O ATOM 649 CB LYS X 150 9.911 -3.720 2.199 1.00 0.00 C ATOM 650 CG LYS X 150 10.965 -2.630 1.924 1.00 0.00 C ATOM 651 CD LYS X 150 10.721 -1.904 0.642 1.00 0.00 C ATOM 652 CE LYS X 150 11.828 -0.850 0.425 1.00 0.00 C ATOM 653 NZ LYS X 150 11.714 -0.068 -0.858 1.00 0.00 N ATOM 0 H LYS X 150 11.567 -5.628 2.248 1.00 0.00 H new ATOM 0 HA LYS X 150 10.487 -3.953 4.362 1.00 0.00 H new ATOM 0 HB2 LYS X 150 9.843 -4.391 1.342 1.00 0.00 H new ATOM 0 HB3 LYS X 150 8.930 -3.261 2.323 1.00 0.00 H new ATOM 0 HG2 LYS X 150 10.966 -1.915 2.747 1.00 0.00 H new ATOM 0 HG3 LYS X 150 11.955 -3.086 1.896 1.00 0.00 H new ATOM 0 HD2 LYS X 150 10.707 -2.608 -0.190 1.00 0.00 H new ATOM 0 HD3 LYS X 150 9.744 -1.421 0.666 1.00 0.00 H new ATOM 0 HE2 LYS X 150 11.814 -0.152 1.262 1.00 0.00 H new ATOM 0 HE3 LYS X 150 12.796 -1.351 0.444 1.00 0.00 H new ATOM 0 HZ1 LYS X 150 12.593 0.464 -1.020 1.00 0.00 H new ATOM 0 HZ2 LYS X 150 11.554 -0.722 -1.650 1.00 0.00 H new ATOM 0 HZ3 LYS X 150 10.916 0.595 -0.791 1.00 0.00 H new ATOM 667 N PHE X 151 7.962 -5.260 3.338 1.00 0.00 N ATOM 668 CA PHE X 151 6.666 -5.788 3.787 1.00 0.00 C ATOM 669 C PHE X 151 6.005 -6.958 3.063 1.00 0.00 C ATOM 670 O PHE X 151 6.436 -7.378 1.978 1.00 0.00 O ATOM 671 CB PHE X 151 5.701 -4.597 3.656 1.00 0.00 C ATOM 672 CG PHE X 151 6.117 -3.588 2.637 1.00 0.00 C ATOM 673 CD1 PHE X 151 6.133 -3.903 1.290 1.00 0.00 C ATOM 674 CD2 PHE X 151 6.497 -2.314 3.032 1.00 0.00 C ATOM 675 CE1 PHE X 151 6.528 -2.978 0.365 1.00 0.00 C ATOM 676 CE2 PHE X 151 6.883 -1.379 2.104 1.00 0.00 C ATOM 677 CZ PHE X 151 6.907 -1.708 0.773 1.00 0.00 C ATOM 0 H PHE X 151 7.938 -4.897 2.385 1.00 0.00 H new ATOM 0 HA PHE X 151 6.869 -6.206 4.773 1.00 0.00 H new ATOM 0 HB2 PHE X 151 4.710 -4.972 3.398 1.00 0.00 H new ATOM 0 HB3 PHE X 151 5.613 -4.105 4.625 1.00 0.00 H new ATOM 0 HD1 PHE X 151 5.831 -4.888 0.967 1.00 0.00 H new ATOM 0 HD2 PHE X 151 6.489 -2.055 4.080 1.00 0.00 H new ATOM 0 HE1 PHE X 151 6.545 -3.236 -0.684 1.00 0.00 H new ATOM 0 HE2 PHE X 151 7.167 -0.387 2.421 1.00 0.00 H new ATOM 0 HZ PHE X 151 7.221 -0.978 0.042 1.00 0.00 H new ATOM 687 N THR X 152 4.931 -7.455 3.684 1.00 0.00 N ATOM 688 CA THR X 152 4.105 -8.524 3.153 1.00 0.00 C ATOM 689 C THR X 152 2.797 -7.847 2.751 1.00 0.00 C ATOM 690 O THR X 152 1.907 -7.599 3.541 1.00 0.00 O ATOM 691 CB THR X 152 3.895 -9.631 4.218 1.00 0.00 C ATOM 692 OG1 THR X 152 3.097 -10.685 3.680 1.00 0.00 O ATOM 693 CG2 THR X 152 3.253 -9.166 5.501 1.00 0.00 C ATOM 0 H THR X 152 4.611 -7.112 4.590 1.00 0.00 H new ATOM 0 HA THR X 152 4.562 -9.027 2.301 1.00 0.00 H new ATOM 0 HB THR X 152 4.901 -9.967 4.470 1.00 0.00 H new ATOM 0 HG1 THR X 152 3.229 -11.499 4.210 1.00 0.00 H new ATOM 0 HG21 THR X 152 3.148 -10.010 6.182 1.00 0.00 H new ATOM 0 HG22 THR X 152 3.877 -8.402 5.964 1.00 0.00 H new ATOM 0 HG23 THR X 152 2.269 -8.749 5.285 1.00 0.00 H new ATOM 701 N CYS X 153 2.697 -7.542 1.483 1.00 0.00 N ATOM 702 CA CYS X 153 1.542 -6.834 0.980 1.00 0.00 C ATOM 703 C CYS X 153 0.629 -7.632 0.076 1.00 0.00 C ATOM 704 O CYS X 153 1.028 -8.672 -0.435 1.00 0.00 O ATOM 705 CB CYS X 153 2.088 -5.673 0.156 1.00 0.00 C ATOM 706 SG CYS X 153 3.150 -6.220 -1.201 1.00 0.00 S ATOM 0 H CYS X 153 3.398 -7.771 0.779 1.00 0.00 H new ATOM 0 HA CYS X 153 0.937 -6.554 1.843 1.00 0.00 H new ATOM 0 HB2 CYS X 153 1.256 -5.097 -0.249 1.00 0.00 H new ATOM 0 HB3 CYS X 153 2.652 -5.004 0.807 1.00 0.00 H new ATOM 0 HG CYS X 153 2.828 -7.432 -1.542 1.00 0.00 H new ATOM 712 N HIS X 154 -0.576 -7.127 -0.167 1.00 0.00 N ATOM 713 CA HIS X 154 -1.497 -7.806 -1.109 1.00 0.00 C ATOM 714 C HIS X 154 -0.688 -7.941 -2.396 1.00 0.00 C ATOM 715 O HIS X 154 0.090 -7.036 -2.729 1.00 0.00 O ATOM 716 CB HIS X 154 -2.748 -6.997 -1.523 1.00 0.00 C ATOM 717 CG HIS X 154 -3.674 -6.616 -0.409 1.00 0.00 C ATOM 718 ND1 HIS X 154 -3.462 -5.524 0.433 1.00 0.00 N ATOM 719 CD2 HIS X 154 -4.860 -7.197 -0.025 1.00 0.00 C ATOM 720 CE1 HIS X 154 -4.522 -5.511 1.296 1.00 0.00 C ATOM 721 NE2 HIS X 154 -5.358 -6.500 1.033 1.00 0.00 N ATOM 0 H HIS X 154 -0.943 -6.274 0.256 1.00 0.00 H new ATOM 0 HA HIS X 154 -1.847 -8.717 -0.624 1.00 0.00 H new ATOM 0 HB2 HIS X 154 -2.420 -6.087 -2.025 1.00 0.00 H new ATOM 0 HB3 HIS X 154 -3.309 -7.579 -2.254 1.00 0.00 H new ATOM 0 HD1 HIS X 154 -2.679 -4.871 0.410 1.00 0.00 H new ATOM 0 HD2 HIS X 154 -5.319 -8.060 -0.485 1.00 0.00 H new ATOM 0 HE1 HIS X 154 -4.658 -4.789 2.087 1.00 0.00 H new ATOM 729 N SER X 155 -0.851 -9.035 -3.130 1.00 0.00 N ATOM 730 CA SER X 155 -0.085 -9.202 -4.364 1.00 0.00 C ATOM 731 C SER X 155 -0.287 -7.983 -5.260 1.00 0.00 C ATOM 732 O SER X 155 0.669 -7.430 -5.777 1.00 0.00 O ATOM 733 CB SER X 155 -0.448 -10.503 -5.086 1.00 0.00 C ATOM 734 OG SER X 155 -1.818 -10.558 -5.442 1.00 0.00 O ATOM 0 H SER X 155 -1.486 -9.800 -2.904 1.00 0.00 H new ATOM 0 HA SER X 155 0.972 -9.277 -4.110 1.00 0.00 H new ATOM 0 HB2 SER X 155 0.162 -10.600 -5.984 1.00 0.00 H new ATOM 0 HB3 SER X 155 -0.208 -11.351 -4.444 1.00 0.00 H new ATOM 0 HG SER X 155 -1.920 -10.324 -6.388 1.00 0.00 H new ATOM 740 N GLU X 156 -1.523 -7.548 -5.429 1.00 0.00 N ATOM 741 CA GLU X 156 -1.807 -6.367 -6.233 1.00 0.00 C ATOM 742 C GLU X 156 -1.172 -5.085 -5.670 1.00 0.00 C ATOM 743 O GLU X 156 -0.706 -4.252 -6.442 1.00 0.00 O ATOM 744 CB GLU X 156 -3.322 -6.217 -6.484 1.00 0.00 C ATOM 745 CG GLU X 156 -4.223 -6.101 -5.230 1.00 0.00 C ATOM 746 CD GLU X 156 -4.602 -7.471 -4.649 1.00 0.00 C ATOM 747 OE1 GLU X 156 -4.053 -8.483 -5.145 1.00 0.00 O ATOM 748 OE2 GLU X 156 -5.371 -7.507 -3.673 1.00 0.00 O ATOM 0 H GLU X 156 -2.346 -7.992 -5.022 1.00 0.00 H new ATOM 0 HA GLU X 156 -1.328 -6.521 -7.200 1.00 0.00 H new ATOM 0 HB2 GLU X 156 -3.480 -5.332 -7.100 1.00 0.00 H new ATOM 0 HB3 GLU X 156 -3.658 -7.075 -7.067 1.00 0.00 H new ATOM 0 HG2 GLU X 156 -3.706 -5.517 -4.468 1.00 0.00 H new ATOM 0 HG3 GLU X 156 -5.131 -5.556 -5.488 1.00 0.00 H new ATOM 755 N CYS X 157 -1.109 -4.931 -4.349 1.00 0.00 N ATOM 756 CA CYS X 157 -0.504 -3.742 -3.763 1.00 0.00 C ATOM 757 C CYS X 157 0.998 -3.682 -4.050 1.00 0.00 C ATOM 758 O CYS X 157 1.588 -2.618 -3.997 1.00 0.00 O ATOM 759 CB CYS X 157 -0.720 -3.676 -2.241 1.00 0.00 C ATOM 760 SG CYS X 157 -2.421 -3.477 -1.731 1.00 0.00 S ATOM 0 H CYS X 157 -1.465 -5.607 -3.673 1.00 0.00 H new ATOM 0 HA CYS X 157 -0.999 -2.889 -4.227 1.00 0.00 H new ATOM 0 HB2 CYS X 157 -0.326 -4.588 -1.793 1.00 0.00 H new ATOM 0 HB3 CYS X 157 -0.137 -2.846 -1.841 1.00 0.00 H new ATOM 0 HG CYS X 157 -2.460 -3.101 -0.487 1.00 0.00 H new ATOM 765 N ARG X 158 1.634 -4.817 -4.317 1.00 0.00 N ATOM 766 CA ARG X 158 3.086 -4.789 -4.563 1.00 0.00 C ATOM 767 C ARG X 158 3.434 -3.905 -5.751 1.00 0.00 C ATOM 768 O ARG X 158 4.518 -3.334 -5.811 1.00 0.00 O ATOM 769 CB ARG X 158 3.676 -6.201 -4.736 1.00 0.00 C ATOM 770 CG ARG X 158 3.745 -6.854 -6.153 1.00 0.00 C ATOM 771 CD ARG X 158 4.869 -6.243 -7.013 1.00 0.00 C ATOM 772 NE ARG X 158 5.099 -6.948 -8.269 1.00 0.00 N ATOM 773 CZ ARG X 158 6.026 -6.587 -9.139 1.00 0.00 C ATOM 774 NH1 ARG X 158 6.781 -5.548 -8.897 1.00 0.00 N ATOM 775 NH2 ARG X 158 6.197 -7.261 -10.244 1.00 0.00 N ATOM 0 H ARG X 158 1.197 -5.737 -4.369 1.00 0.00 H new ATOM 0 HA ARG X 158 3.544 -4.355 -3.674 1.00 0.00 H new ATOM 0 HB2 ARG X 158 4.692 -6.178 -4.341 1.00 0.00 H new ATOM 0 HB3 ARG X 158 3.101 -6.872 -4.098 1.00 0.00 H new ATOM 0 HG2 ARG X 158 3.908 -7.927 -6.051 1.00 0.00 H new ATOM 0 HG3 ARG X 158 2.789 -6.724 -6.660 1.00 0.00 H new ATOM 0 HD2 ARG X 158 4.623 -5.204 -7.230 1.00 0.00 H new ATOM 0 HD3 ARG X 158 5.793 -6.238 -6.436 1.00 0.00 H new ATOM 0 HE ARG X 158 4.517 -7.757 -8.486 1.00 0.00 H new ATOM 0 HH11 ARG X 158 6.655 -5.015 -8.036 1.00 0.00 H new ATOM 0 HH12 ARG X 158 7.496 -5.270 -9.569 1.00 0.00 H new ATOM 0 HH21 ARG X 158 5.613 -8.073 -10.441 1.00 0.00 H new ATOM 0 HH22 ARG X 158 6.915 -6.975 -10.910 1.00 0.00 H new ATOM 789 N SER X 159 2.518 -3.813 -6.707 1.00 0.00 N ATOM 790 CA SER X 159 2.729 -3.005 -7.915 1.00 0.00 C ATOM 791 C SER X 159 3.018 -1.549 -7.580 1.00 0.00 C ATOM 792 O SER X 159 3.748 -0.878 -8.289 1.00 0.00 O ATOM 793 CB SER X 159 1.527 -3.088 -8.862 1.00 0.00 C ATOM 794 OG SER X 159 0.346 -2.582 -8.270 1.00 0.00 O ATOM 0 H SER X 159 1.616 -4.288 -6.674 1.00 0.00 H new ATOM 0 HA SER X 159 3.602 -3.422 -8.417 1.00 0.00 H new ATOM 0 HB2 SER X 159 1.744 -2.529 -9.772 1.00 0.00 H new ATOM 0 HB3 SER X 159 1.369 -4.126 -9.156 1.00 0.00 H new ATOM 0 HG SER X 159 0.059 -3.181 -7.550 1.00 0.00 H new ATOM 800 N LEU X 160 2.408 -1.079 -6.501 1.00 0.00 N ATOM 801 CA LEU X 160 2.549 0.303 -6.023 1.00 0.00 C ATOM 802 C LEU X 160 3.969 0.657 -5.556 1.00 0.00 C ATOM 803 O LEU X 160 4.248 1.813 -5.228 1.00 0.00 O ATOM 804 CB LEU X 160 1.586 0.515 -4.831 1.00 0.00 C ATOM 805 CG LEU X 160 0.053 0.569 -4.994 1.00 0.00 C ATOM 806 CD1 LEU X 160 -0.323 1.880 -5.646 1.00 0.00 C ATOM 807 CD2 LEU X 160 -0.543 -0.527 -5.844 1.00 0.00 C ATOM 0 H LEU X 160 1.792 -1.648 -5.921 1.00 0.00 H new ATOM 0 HA LEU X 160 2.317 0.950 -6.869 1.00 0.00 H new ATOM 0 HB2 LEU X 160 1.794 -0.283 -4.118 1.00 0.00 H new ATOM 0 HB3 LEU X 160 1.881 1.451 -4.357 1.00 0.00 H new ATOM 0 HG LEU X 160 -0.344 0.449 -3.986 1.00 0.00 H new ATOM 0 HD11 LEU X 160 -1.405 1.929 -5.766 1.00 0.00 H new ATOM 0 HD12 LEU X 160 0.010 2.707 -5.019 1.00 0.00 H new ATOM 0 HD13 LEU X 160 0.154 1.950 -6.623 1.00 0.00 H new ATOM 0 HD21 LEU X 160 -1.624 -0.400 -5.896 1.00 0.00 H new ATOM 0 HD22 LEU X 160 -0.123 -0.477 -6.849 1.00 0.00 H new ATOM 0 HD23 LEU X 160 -0.313 -1.496 -5.402 1.00 0.00 H new ATOM 819 N ILE X 161 4.870 -0.318 -5.510 1.00 0.00 N ATOM 820 CA ILE X 161 6.235 -0.057 -5.058 1.00 0.00 C ATOM 821 C ILE X 161 7.256 -0.192 -6.179 1.00 0.00 C ATOM 822 O ILE X 161 7.687 -1.285 -6.535 1.00 0.00 O ATOM 823 CB ILE X 161 6.678 -1.008 -3.892 1.00 0.00 C ATOM 824 CG1 ILE X 161 5.821 -0.861 -2.621 1.00 0.00 C ATOM 825 CG2 ILE X 161 8.112 -0.692 -3.450 1.00 0.00 C ATOM 826 CD1 ILE X 161 4.382 -1.282 -2.700 1.00 0.00 C ATOM 0 H ILE X 161 4.685 -1.285 -5.776 1.00 0.00 H new ATOM 0 HA ILE X 161 6.212 0.973 -4.702 1.00 0.00 H new ATOM 0 HB ILE X 161 6.572 -2.012 -4.302 1.00 0.00 H new ATOM 0 HG12 ILE X 161 6.296 -1.437 -1.827 1.00 0.00 H new ATOM 0 HG13 ILE X 161 5.849 0.185 -2.316 1.00 0.00 H new ATOM 0 HG21 ILE X 161 8.399 -1.363 -2.640 1.00 0.00 H new ATOM 0 HG22 ILE X 161 8.791 -0.828 -4.292 1.00 0.00 H new ATOM 0 HG23 ILE X 161 8.167 0.340 -3.103 1.00 0.00 H new ATOM 0 HD11 ILE X 161 3.903 -1.123 -1.734 1.00 0.00 H new ATOM 0 HD12 ILE X 161 3.871 -0.691 -3.460 1.00 0.00 H new ATOM 0 HD13 ILE X 161 4.326 -2.338 -2.963 1.00 0.00 H new ATOM 838 N GLN X 162 7.659 0.949 -6.711 1.00 0.00 N ATOM 839 CA GLN X 162 8.664 1.002 -7.769 1.00 0.00 C ATOM 840 C GLN X 162 10.059 0.811 -7.159 1.00 0.00 C ATOM 841 O GLN X 162 10.972 0.293 -7.782 1.00 0.00 O ATOM 842 CB GLN X 162 8.612 2.349 -8.504 1.00 0.00 C ATOM 843 CG GLN X 162 7.329 2.598 -9.320 1.00 0.00 C ATOM 844 CD GLN X 162 6.092 2.763 -8.461 1.00 0.00 C ATOM 845 OE1 GLN X 162 5.225 1.919 -8.448 1.00 0.00 O ATOM 846 NE2 GLN X 162 6.022 3.844 -7.724 1.00 0.00 N ATOM 0 H GLN X 162 7.304 1.862 -6.427 1.00 0.00 H new ATOM 0 HA GLN X 162 8.456 0.206 -8.484 1.00 0.00 H new ATOM 0 HB2 GLN X 162 8.720 3.149 -7.772 1.00 0.00 H new ATOM 0 HB3 GLN X 162 9.469 2.413 -9.175 1.00 0.00 H new ATOM 0 HG2 GLN X 162 7.462 3.493 -9.928 1.00 0.00 H new ATOM 0 HG3 GLN X 162 7.177 1.765 -10.007 1.00 0.00 H new ATOM 0 HE21 GLN X 162 6.771 4.535 -7.760 1.00 0.00 H new ATOM 0 HE22 GLN X 162 5.218 3.994 -7.114 1.00 0.00 H new ATOM 855 N LEU X 163 10.209 1.296 -5.933 1.00 0.00 N ATOM 856 CA LEU X 163 11.479 1.239 -5.203 1.00 0.00 C ATOM 857 C LEU X 163 11.868 -0.129 -4.634 1.00 0.00 C ATOM 858 O LEU X 163 11.297 -0.575 -3.636 1.00 0.00 O ATOM 859 CB LEU X 163 11.471 2.252 -4.040 1.00 0.00 C ATOM 860 CG LEU X 163 11.504 3.769 -4.318 1.00 0.00 C ATOM 861 CD1 LEU X 163 12.803 4.136 -4.995 1.00 0.00 C ATOM 862 CD2 LEU X 163 10.338 4.290 -5.140 1.00 0.00 C ATOM 0 H LEU X 163 9.454 1.742 -5.411 1.00 0.00 H new ATOM 0 HA LEU X 163 12.225 1.477 -5.961 1.00 0.00 H new ATOM 0 HB2 LEU X 163 10.578 2.054 -3.448 1.00 0.00 H new ATOM 0 HB3 LEU X 163 12.329 2.023 -3.409 1.00 0.00 H new ATOM 0 HG LEU X 163 11.418 4.248 -3.343 1.00 0.00 H new ATOM 0 HD11 LEU X 163 12.822 5.208 -5.189 1.00 0.00 H new ATOM 0 HD12 LEU X 163 13.639 3.870 -4.348 1.00 0.00 H new ATOM 0 HD13 LEU X 163 12.888 3.595 -5.937 1.00 0.00 H new ATOM 0 HD21 LEU X 163 10.446 5.365 -5.285 1.00 0.00 H new ATOM 0 HD22 LEU X 163 10.326 3.793 -6.110 1.00 0.00 H new ATOM 0 HD23 LEU X 163 9.404 4.087 -4.616 1.00 0.00 H new ATOM 874 N ASP X 164 12.864 -0.751 -5.250 1.00 0.00 N ATOM 875 CA ASP X 164 13.416 -2.058 -4.836 1.00 0.00 C ATOM 876 C ASP X 164 14.015 -2.128 -3.431 1.00 0.00 C ATOM 877 O ASP X 164 13.907 -1.187 -2.633 1.00 0.00 O ATOM 878 CB ASP X 164 14.371 -2.605 -5.908 1.00 0.00 C ATOM 879 CG ASP X 164 13.631 -3.084 -7.143 1.00 0.00 C ATOM 880 OD1 ASP X 164 12.480 -3.542 -6.939 1.00 0.00 O ATOM 881 OD2 ASP X 164 14.325 -3.333 -8.142 1.00 0.00 O ATOM 0 H ASP X 164 13.329 -0.362 -6.071 1.00 0.00 H new ATOM 0 HA ASP X 164 12.548 -2.712 -4.756 1.00 0.00 H new ATOM 0 HB2 ASP X 164 15.081 -1.828 -6.190 1.00 0.00 H new ATOM 0 HB3 ASP X 164 14.950 -3.429 -5.491 1.00 0.00 H new ATOM 886 N CYS X 165 14.568 -3.292 -3.102 1.00 0.00 N ATOM 887 CA CYS X 165 15.134 -3.542 -1.801 1.00 0.00 C ATOM 888 C CYS X 165 16.120 -2.444 -1.363 1.00 0.00 C ATOM 889 O CYS X 165 17.134 -2.175 -2.002 1.00 0.00 O ATOM 890 CB CYS X 165 15.842 -4.900 -1.841 1.00 0.00 C ATOM 891 SG CYS X 165 14.845 -6.285 -2.375 1.00 0.00 S ATOM 0 H CYS X 165 14.631 -4.085 -3.740 1.00 0.00 H new ATOM 0 HA CYS X 165 14.327 -3.542 -1.068 1.00 0.00 H new ATOM 0 HB2 CYS X 165 16.703 -4.820 -2.505 1.00 0.00 H new ATOM 0 HB3 CYS X 165 16.227 -5.117 -0.844 1.00 0.00 H new ATOM 0 HG CYS X 165 13.623 -5.888 -2.576 1.00 0.00 H new ATOM 896 N ARG X 166 15.756 -1.832 -0.245 1.00 0.00 N ATOM 897 CA ARG X 166 16.534 -0.754 0.391 1.00 0.00 C ATOM 898 C ARG X 166 17.940 -1.261 0.710 1.00 0.00 C ATOM 899 O ARG X 166 18.724 -0.370 1.076 1.00 0.00 O ATOM 900 CB ARG X 166 15.789 -0.205 1.636 1.00 0.00 C ATOM 901 CG ARG X 166 15.585 -1.199 2.793 1.00 0.00 C ATOM 902 CD ARG X 166 16.835 -1.410 3.676 1.00 0.00 C ATOM 903 NE ARG X 166 16.612 -2.475 4.648 1.00 0.00 N ATOM 904 CZ ARG X 166 16.854 -3.751 4.394 1.00 0.00 C ATOM 905 NH1 ARG X 166 17.329 -4.126 3.239 1.00 0.00 N ATOM 906 NH2 ARG X 166 16.619 -4.657 5.303 1.00 0.00 N ATOM 907 OXT ARG X 166 17.981 -2.461 1.079 1.00 0.00 O ATOM 0 H ARG X 166 14.902 -2.066 0.260 1.00 0.00 H new ATOM 0 HA ARG X 166 16.638 0.086 -0.296 1.00 0.00 H new ATOM 0 HB2 ARG X 166 16.341 0.655 2.015 1.00 0.00 H new ATOM 0 HB3 ARG X 166 14.812 0.158 1.319 1.00 0.00 H new ATOM 0 HG2 ARG X 166 14.767 -0.846 3.420 1.00 0.00 H new ATOM 0 HG3 ARG X 166 15.279 -2.161 2.381 1.00 0.00 H new ATOM 0 HD2 ARG X 166 17.691 -1.658 3.048 1.00 0.00 H new ATOM 0 HD3 ARG X 166 17.079 -0.483 4.195 1.00 0.00 H new ATOM 0 HE ARG X 166 16.252 -2.224 5.569 1.00 0.00 H new ATOM 0 HH11 ARG X 166 17.519 -3.432 2.516 1.00 0.00 H new ATOM 0 HH12 ARG X 166 17.510 -5.113 3.058 1.00 0.00 H new ATOM 0 HH21 ARG X 166 16.248 -4.383 6.213 1.00 0.00 H new ATOM 0 HH22 ARG X 166 16.807 -5.640 5.104 1.00 0.00 H new