USER MOD reduce.3.24.130724 H: found=0, std=0, add=491, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 487 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 38 CYS SG : rot -82:sc= -1.41 USER MOD Set 1.2: A 42 CYS SG : rot 129:sc= 0.298 USER MOD Set 1.3: A 69 CYS SG : rot 160:sc= 0.481 USER MOD Set 1.4: A 72 CYS SG : rot 117:sc= -1.21 USER MOD Set 2.1: A 57 ASN : amide:sc= -2.69! C(o=-2.7!,f=-6.4!) USER MOD Set 2.2: A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 GLN : amide:sc= -0.0291 K(o=-0.029,f=-1.2) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -0.936 X(o=-0.94,f=-0.54) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot -37:sc= 0.0111 USER MOD Single : A 41 SER OG : rot 57:sc= 0.106 USER MOD Single : A 46 HIS : no HD1:sc= -1.73 K(o=-1.7,f=-3.4!) USER MOD Single : A 51 ASN : amide:sc= -0.112 X(o=-0.11,f=0) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 30:sc= -0.97 USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 GLN : amide:sc= -0.383 K(o=-0.38,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 131 N ASP A 9 5.158 8.500 14.904 1.00 0.00 N ATOM 132 CA ASP A 9 5.411 7.620 13.755 1.00 0.00 C ATOM 133 C ASP A 9 5.651 6.162 14.204 1.00 0.00 C ATOM 134 O ASP A 9 5.465 5.231 13.419 1.00 0.00 O ATOM 135 CB ASP A 9 6.608 8.159 12.944 1.00 0.00 C ATOM 136 CG ASP A 9 7.892 8.278 13.776 1.00 0.00 C ATOM 137 OD1 ASP A 9 8.424 7.217 14.170 1.00 0.00 O ATOM 138 OD2 ASP A 9 8.320 9.430 14.007 1.00 0.00 O ATOM 0 HA ASP A 9 4.527 7.615 13.118 1.00 0.00 H new ATOM 0 HB2 ASP A 9 6.791 7.500 12.096 1.00 0.00 H new ATOM 0 HB3 ASP A 9 6.353 9.138 12.538 1.00 0.00 H new ATOM 143 N ASP A 10 6.042 5.968 15.478 1.00 0.00 N ATOM 144 CA ASP A 10 5.986 4.688 16.200 1.00 0.00 C ATOM 145 C ASP A 10 4.670 3.940 15.903 1.00 0.00 C ATOM 146 O ASP A 10 4.639 2.956 15.155 1.00 0.00 O ATOM 147 CB ASP A 10 6.164 4.950 17.713 1.00 0.00 C ATOM 148 CG ASP A 10 7.575 4.640 18.224 1.00 0.00 C ATOM 149 OD1 ASP A 10 8.428 5.550 18.139 1.00 0.00 O ATOM 150 OD2 ASP A 10 7.777 3.500 18.700 1.00 0.00 O ATOM 0 H ASP A 10 6.418 6.725 16.050 1.00 0.00 H new ATOM 0 HA ASP A 10 6.797 4.045 15.858 1.00 0.00 H new ATOM 0 HB2 ASP A 10 5.931 5.994 17.923 1.00 0.00 H new ATOM 0 HB3 ASP A 10 5.445 4.346 18.266 1.00 0.00 H new ATOM 155 N GLN A 11 3.557 4.397 16.517 1.00 0.00 N ATOM 156 CA GLN A 11 2.278 3.675 16.555 1.00 0.00 C ATOM 157 C GLN A 11 1.545 3.784 15.203 1.00 0.00 C ATOM 158 O GLN A 11 0.704 2.943 14.884 1.00 0.00 O ATOM 159 CB GLN A 11 1.415 4.236 17.706 1.00 0.00 C ATOM 160 CG GLN A 11 0.705 3.146 18.530 1.00 0.00 C ATOM 161 CD GLN A 11 -0.553 3.619 19.273 1.00 0.00 C ATOM 162 OE1 GLN A 11 -0.450 4.135 20.385 1.00 0.00 O ATOM 163 NE2 GLN A 11 -1.743 3.445 18.689 1.00 0.00 N ATOM 0 H GLN A 11 3.527 5.292 17.006 1.00 0.00 H new ATOM 0 HA GLN A 11 2.465 2.616 16.735 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.047 4.827 18.369 1.00 0.00 H new ATOM 0 HB3 GLN A 11 0.667 4.912 17.292 1.00 0.00 H new ATOM 0 HG2 GLN A 11 0.431 2.328 17.864 1.00 0.00 H new ATOM 0 HG3 GLN A 11 1.410 2.743 19.257 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.800 3.014 17.766 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.594 3.743 19.166 1.00 0.00 H new ATOM 172 N ARG A 12 1.880 4.808 14.390 1.00 0.00 N ATOM 173 CA ARG A 12 1.615 4.851 12.943 1.00 0.00 C ATOM 174 C ARG A 12 1.922 3.473 12.307 1.00 0.00 C ATOM 175 O ARG A 12 1.079 2.801 11.715 1.00 0.00 O ATOM 176 CB ARG A 12 2.480 5.949 12.296 1.00 0.00 C ATOM 177 CG ARG A 12 1.808 7.328 12.228 1.00 0.00 C ATOM 178 CD ARG A 12 1.139 7.709 13.554 1.00 0.00 C ATOM 179 NE ARG A 12 0.071 8.698 13.338 1.00 0.00 N ATOM 180 CZ ARG A 12 0.208 9.884 12.718 1.00 0.00 C ATOM 181 NH1 ARG A 12 1.413 10.347 12.349 1.00 0.00 N ATOM 182 NH2 ARG A 12 -0.883 10.619 12.460 1.00 0.00 N ATOM 0 H ARG A 12 2.353 5.645 14.732 1.00 0.00 H new ATOM 0 HA ARG A 12 0.563 5.082 12.772 1.00 0.00 H new ATOM 0 HB2 ARG A 12 3.410 6.039 12.857 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.745 5.637 11.286 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.552 8.081 11.968 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.062 7.329 11.433 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.725 6.818 14.026 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.884 8.116 14.238 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.857 8.463 13.690 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.251 9.796 12.538 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.491 11.249 11.880 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.804 10.277 12.733 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.792 11.520 11.990 1.00 0.00 H new ATOM 196 N TRP A 13 3.202 3.041 12.490 1.00 0.00 N ATOM 197 CA TRP A 13 3.688 1.732 12.044 1.00 0.00 C ATOM 198 C TRP A 13 3.136 0.583 12.913 1.00 0.00 C ATOM 199 O TRP A 13 3.136 -0.568 12.456 1.00 0.00 O ATOM 200 CB TRP A 13 5.235 1.691 12.008 1.00 0.00 C ATOM 201 CG TRP A 13 5.782 0.619 11.101 1.00 0.00 C ATOM 202 CD1 TRP A 13 6.529 -0.447 11.469 1.00 0.00 C ATOM 203 CD2 TRP A 13 5.546 0.462 9.665 1.00 0.00 C ATOM 204 NE1 TRP A 13 6.757 -1.264 10.382 1.00 0.00 N ATOM 205 CE2 TRP A 13 6.166 -0.758 9.241 1.00 0.00 C ATOM 206 CE3 TRP A 13 4.874 1.222 8.677 1.00 0.00 C ATOM 207 CZ2 TRP A 13 6.083 -1.217 7.914 1.00 0.00 C ATOM 208 CZ3 TRP A 13 4.859 0.811 7.323 1.00 0.00 C ATOM 209 CH2 TRP A 13 5.468 -0.402 6.941 1.00 0.00 C ATOM 0 H TRP A 13 3.916 3.603 12.954 1.00 0.00 H new ATOM 0 HA TRP A 13 3.316 1.586 11.030 1.00 0.00 H new ATOM 0 HB2 TRP A 13 5.610 2.661 11.680 1.00 0.00 H new ATOM 0 HB3 TRP A 13 5.611 1.529 13.018 1.00 0.00 H new ATOM 0 HD1 TRP A 13 6.894 -0.631 12.469 1.00 0.00 H new ATOM 0 HE1 TRP A 13 7.293 -2.131 10.416 1.00 0.00 H new ATOM 0 HE3 TRP A 13 4.364 2.131 8.962 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 6.485 -2.182 7.643 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 4.379 1.429 6.579 1.00 0.00 H new ATOM 0 HH2 TRP A 13 5.464 -0.707 5.905 1.00 0.00 H new ATOM 220 N GLN A 14 2.648 0.865 14.142 1.00 0.00 N ATOM 221 CA GLN A 14 1.950 -0.131 14.981 1.00 0.00 C ATOM 222 C GLN A 14 0.598 -0.521 14.344 1.00 0.00 C ATOM 223 O GLN A 14 0.328 -1.710 14.149 1.00 0.00 O ATOM 224 CB GLN A 14 1.768 0.416 16.412 1.00 0.00 C ATOM 225 CG GLN A 14 0.579 -0.215 17.166 1.00 0.00 C ATOM 226 CD GLN A 14 0.805 -0.445 18.668 1.00 0.00 C ATOM 227 OE1 GLN A 14 0.247 0.285 19.486 1.00 0.00 O ATOM 228 NE2 GLN A 14 1.601 -1.447 19.055 1.00 0.00 N ATOM 0 H GLN A 14 2.727 1.784 14.577 1.00 0.00 H new ATOM 0 HA GLN A 14 2.556 -1.035 15.042 1.00 0.00 H new ATOM 0 HB2 GLN A 14 2.682 0.240 16.979 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.626 1.496 16.364 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.293 0.427 17.040 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.340 -1.171 16.700 1.00 0.00 H new ATOM 0 HE21 GLN A 14 2.052 -2.038 18.357 1.00 0.00 H new ATOM 0 HE22 GLN A 14 1.757 -1.620 20.048 1.00 0.00 H new ATOM 237 N SER A 15 -0.258 0.471 14.034 1.00 0.00 N ATOM 238 CA SER A 15 -1.517 0.297 13.285 1.00 0.00 C ATOM 239 C SER A 15 -1.295 -0.340 11.888 1.00 0.00 C ATOM 240 O SER A 15 -2.142 -1.084 11.396 1.00 0.00 O ATOM 241 CB SER A 15 -2.253 1.644 13.167 1.00 0.00 C ATOM 242 OG SER A 15 -2.867 2.017 14.385 1.00 0.00 O ATOM 0 H SER A 15 -0.089 1.440 14.304 1.00 0.00 H new ATOM 0 HA SER A 15 -2.138 -0.400 13.847 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.548 2.418 12.864 1.00 0.00 H new ATOM 0 HB3 SER A 15 -3.009 1.577 12.385 1.00 0.00 H new ATOM 0 HG SER A 15 -3.323 2.877 14.272 1.00 0.00 H new ATOM 248 N VAL A 16 -0.128 -0.039 11.279 1.00 0.00 N ATOM 249 CA VAL A 16 0.267 -0.437 9.921 1.00 0.00 C ATOM 250 C VAL A 16 0.984 -1.805 9.940 1.00 0.00 C ATOM 251 O VAL A 16 0.968 -2.520 8.929 1.00 0.00 O ATOM 252 CB VAL A 16 1.164 0.659 9.286 1.00 0.00 C ATOM 253 CG1 VAL A 16 2.093 0.094 8.196 1.00 0.00 C ATOM 254 CG2 VAL A 16 0.340 1.797 8.654 1.00 0.00 C ATOM 0 H VAL A 16 0.592 0.512 11.745 1.00 0.00 H new ATOM 0 HA VAL A 16 -0.629 -0.543 9.310 1.00 0.00 H new ATOM 0 HB VAL A 16 1.758 1.049 10.113 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.700 0.899 7.782 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.744 -0.665 8.630 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.494 -0.353 7.403 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.013 2.538 8.224 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -0.301 1.391 7.871 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.277 2.268 9.419 1.00 0.00 H new ATOM 264 N LEU A 17 1.628 -2.174 11.064 1.00 0.00 N ATOM 265 CA LEU A 17 2.203 -3.505 11.313 1.00 0.00 C ATOM 266 C LEU A 17 1.092 -4.525 11.648 1.00 0.00 C ATOM 267 O LEU A 17 1.125 -5.664 11.179 1.00 0.00 O ATOM 268 CB LEU A 17 3.216 -3.443 12.477 1.00 0.00 C ATOM 269 CG LEU A 17 4.668 -3.116 12.070 1.00 0.00 C ATOM 270 CD1 LEU A 17 5.612 -3.480 13.226 1.00 0.00 C ATOM 271 CD2 LEU A 17 5.103 -3.879 10.808 1.00 0.00 C ATOM 0 H LEU A 17 1.765 -1.533 11.846 1.00 0.00 H new ATOM 0 HA LEU A 17 2.716 -3.827 10.407 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.878 -2.692 13.191 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.208 -4.402 12.995 1.00 0.00 H new ATOM 0 HG LEU A 17 4.717 -2.050 11.849 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.639 -3.251 12.943 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.342 -2.904 14.111 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.525 -4.544 13.445 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.132 -3.616 10.561 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.036 -4.952 10.990 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.450 -3.611 9.977 1.00 0.00 H new ATOM 283 N ALA A 18 0.100 -4.093 12.451 1.00 0.00 N ATOM 284 CA ALA A 18 -1.099 -4.856 12.824 1.00 0.00 C ATOM 285 C ALA A 18 -1.887 -5.281 11.562 1.00 0.00 C ATOM 286 O ALA A 18 -2.680 -6.222 11.600 1.00 0.00 O ATOM 287 CB ALA A 18 -1.987 -4.022 13.761 1.00 0.00 C ATOM 0 H ALA A 18 0.116 -3.164 12.873 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.788 -5.758 13.351 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.873 -4.597 14.031 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.429 -3.771 14.663 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.290 -3.106 13.255 1.00 0.00 H new ATOM 293 N ARG A 19 -1.660 -4.549 10.449 1.00 0.00 N ATOM 294 CA ARG A 19 -2.249 -4.786 9.125 1.00 0.00 C ATOM 295 C ARG A 19 -3.718 -4.304 9.075 1.00 0.00 C ATOM 296 O ARG A 19 -4.532 -4.877 8.350 1.00 0.00 O ATOM 297 CB ARG A 19 -2.112 -6.273 8.739 1.00 0.00 C ATOM 298 CG ARG A 19 -1.146 -6.502 7.564 1.00 0.00 C ATOM 299 CD ARG A 19 -1.035 -7.997 7.233 1.00 0.00 C ATOM 300 NE ARG A 19 0.358 -8.390 6.969 1.00 0.00 N ATOM 301 CZ ARG A 19 1.246 -8.801 7.895 1.00 0.00 C ATOM 302 NH1 ARG A 19 0.914 -8.886 9.193 1.00 0.00 N ATOM 303 NH2 ARG A 19 2.488 -9.133 7.514 1.00 0.00 N ATOM 0 H ARG A 19 -1.034 -3.744 10.456 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.701 -4.200 8.387 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -1.763 -6.837 9.604 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.094 -6.667 8.477 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -1.496 -5.956 6.688 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.162 -6.106 7.814 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -1.429 -8.584 8.063 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -1.649 -8.224 6.362 1.00 0.00 H new ATOM 0 HE ARG A 19 0.679 -8.348 6.002 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -0.028 -8.637 9.496 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.603 -9.200 9.876 1.00 0.00 H new ATOM 0 HH21 ARG A 19 2.753 -9.073 6.531 1.00 0.00 H new ATOM 0 HH22 ARG A 19 3.168 -9.445 8.207 1.00 0.00 H new ATOM 317 N ASP A 20 -4.039 -3.262 9.868 1.00 0.00 N ATOM 318 CA ASP A 20 -5.399 -2.785 10.156 1.00 0.00 C ATOM 319 C ASP A 20 -6.190 -2.567 8.842 1.00 0.00 C ATOM 320 O ASP A 20 -6.125 -1.471 8.282 1.00 0.00 O ATOM 321 CB ASP A 20 -5.316 -1.490 10.996 1.00 0.00 C ATOM 322 CG ASP A 20 -6.688 -0.933 11.392 1.00 0.00 C ATOM 323 OD1 ASP A 20 -7.481 -0.650 10.467 1.00 0.00 O ATOM 324 OD2 ASP A 20 -6.922 -0.792 12.613 1.00 0.00 O ATOM 0 H ASP A 20 -3.325 -2.710 10.343 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.938 -3.537 10.732 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.738 -1.688 11.899 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.774 -0.732 10.430 1.00 0.00 H new ATOM 329 N PRO A 21 -6.901 -3.589 8.306 1.00 0.00 N ATOM 330 CA PRO A 21 -7.390 -3.619 6.917 1.00 0.00 C ATOM 331 C PRO A 21 -8.398 -2.489 6.609 1.00 0.00 C ATOM 332 O PRO A 21 -8.648 -2.180 5.443 1.00 0.00 O ATOM 333 CB PRO A 21 -8.028 -5.003 6.713 1.00 0.00 C ATOM 334 CG PRO A 21 -7.436 -5.857 7.831 1.00 0.00 C ATOM 335 CD PRO A 21 -7.253 -4.843 8.962 1.00 0.00 C ATOM 0 HA PRO A 21 -6.562 -3.452 6.229 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -9.115 -4.955 6.782 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.789 -5.411 5.731 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -8.104 -6.669 8.118 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.490 -6.312 7.537 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -8.167 -4.737 9.546 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -6.469 -5.160 9.650 1.00 0.00 H new ATOM 343 N ASN A 22 -8.983 -1.888 7.662 1.00 0.00 N ATOM 344 CA ASN A 22 -10.154 -1.000 7.616 1.00 0.00 C ATOM 345 C ASN A 22 -9.757 0.454 7.952 1.00 0.00 C ATOM 346 O ASN A 22 -10.598 1.270 8.333 1.00 0.00 O ATOM 347 CB ASN A 22 -11.222 -1.513 8.608 1.00 0.00 C ATOM 348 CG ASN A 22 -12.526 -0.708 8.583 1.00 0.00 C ATOM 349 OD1 ASN A 22 -13.124 -0.449 9.625 1.00 0.00 O ATOM 350 ND2 ASN A 22 -12.970 -0.302 7.390 1.00 0.00 N ATOM 0 H ASN A 22 -8.634 -2.016 8.612 1.00 0.00 H new ATOM 0 HA ASN A 22 -10.565 -1.006 6.606 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -11.445 -2.555 8.381 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -10.810 -1.488 9.617 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -13.831 0.241 7.324 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -12.448 -0.535 6.545 1.00 0.00 H new ATOM 357 N ALA A 23 -8.457 0.783 7.789 1.00 0.00 N ATOM 358 CA ALA A 23 -7.861 2.086 8.113 1.00 0.00 C ATOM 359 C ALA A 23 -7.785 2.998 6.869 1.00 0.00 C ATOM 360 O ALA A 23 -7.104 4.026 6.897 1.00 0.00 O ATOM 361 CB ALA A 23 -6.463 1.880 8.719 1.00 0.00 C ATOM 0 H ALA A 23 -7.775 0.123 7.415 1.00 0.00 H new ATOM 0 HA ALA A 23 -8.500 2.583 8.843 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -6.024 2.849 8.958 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -6.545 1.284 9.628 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -5.828 1.361 8.001 1.00 0.00 H new ATOM 367 N ASP A 24 -8.506 2.639 5.789 1.00 0.00 N ATOM 368 CA ASP A 24 -8.857 3.527 4.669 1.00 0.00 C ATOM 369 C ASP A 24 -9.665 4.747 5.161 1.00 0.00 C ATOM 370 O ASP A 24 -10.675 4.587 5.850 1.00 0.00 O ATOM 371 CB ASP A 24 -9.634 2.721 3.603 1.00 0.00 C ATOM 372 CG ASP A 24 -11.124 3.074 3.540 1.00 0.00 C ATOM 373 OD1 ASP A 24 -11.459 4.027 2.801 1.00 0.00 O ATOM 374 OD2 ASP A 24 -11.905 2.391 4.238 1.00 0.00 O ATOM 0 H ASP A 24 -8.870 1.694 5.671 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.944 3.915 4.217 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -9.185 2.898 2.626 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -9.529 1.657 3.815 1.00 0.00 H new ATOM 379 N GLY A 25 -9.208 5.967 4.821 1.00 0.00 N ATOM 380 CA GLY A 25 -9.748 7.247 5.297 1.00 0.00 C ATOM 381 C GLY A 25 -9.056 7.726 6.590 1.00 0.00 C ATOM 382 O GLY A 25 -8.981 8.930 6.844 1.00 0.00 O ATOM 0 H GLY A 25 -8.422 6.089 4.182 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.626 8.002 4.520 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.818 7.144 5.476 1.00 0.00 H new ATOM 386 N GLU A 26 -8.567 6.781 7.416 1.00 0.00 N ATOM 387 CA GLU A 26 -7.848 7.032 8.675 1.00 0.00 C ATOM 388 C GLU A 26 -6.453 7.630 8.392 1.00 0.00 C ATOM 389 O GLU A 26 -5.994 8.521 9.106 1.00 0.00 O ATOM 390 CB GLU A 26 -7.744 5.724 9.489 1.00 0.00 C ATOM 391 CG GLU A 26 -7.923 5.951 11.002 1.00 0.00 C ATOM 392 CD GLU A 26 -7.487 4.766 11.871 1.00 0.00 C ATOM 393 OE1 GLU A 26 -6.920 3.821 11.280 1.00 0.00 O ATOM 394 OE2 GLU A 26 -7.721 4.811 13.100 1.00 0.00 O ATOM 0 H GLU A 26 -8.667 5.786 7.215 1.00 0.00 H new ATOM 0 HA GLU A 26 -8.405 7.760 9.266 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -8.500 5.022 9.139 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -6.773 5.264 9.307 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -7.352 6.832 11.296 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -8.972 6.169 11.204 1.00 0.00 H new ATOM 401 N PHE A 27 -5.792 7.135 7.321 1.00 0.00 N ATOM 402 CA PHE A 27 -4.552 7.686 6.758 1.00 0.00 C ATOM 403 C PHE A 27 -4.102 6.899 5.505 1.00 0.00 C ATOM 404 O PHE A 27 -4.793 5.983 5.060 1.00 0.00 O ATOM 405 CB PHE A 27 -3.430 7.657 7.817 1.00 0.00 C ATOM 406 CG PHE A 27 -3.240 6.326 8.535 1.00 0.00 C ATOM 407 CD1 PHE A 27 -2.480 5.299 7.926 1.00 0.00 C ATOM 408 CD2 PHE A 27 -3.791 6.114 9.821 1.00 0.00 C ATOM 409 CE1 PHE A 27 -2.217 4.101 8.625 1.00 0.00 C ATOM 410 CE2 PHE A 27 -3.525 4.917 10.519 1.00 0.00 C ATOM 411 CZ PHE A 27 -2.739 3.909 9.921 1.00 0.00 C ATOM 0 H PHE A 27 -6.123 6.315 6.813 1.00 0.00 H new ATOM 0 HA PHE A 27 -4.751 8.716 6.462 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -2.491 7.927 7.334 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -3.637 8.425 8.562 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.100 5.432 6.924 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -4.417 6.871 10.270 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -1.615 3.330 8.167 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -3.923 4.772 11.512 1.00 0.00 H new ATOM 0 HZ PHE A 27 -2.538 2.992 10.455 1.00 0.00 H new ATOM 421 N VAL A 28 -2.917 7.251 4.965 1.00 0.00 N ATOM 422 CA VAL A 28 -2.105 6.428 4.054 1.00 0.00 C ATOM 423 C VAL A 28 -0.648 6.377 4.562 1.00 0.00 C ATOM 424 O VAL A 28 -0.292 7.113 5.489 1.00 0.00 O ATOM 425 CB VAL A 28 -2.172 6.967 2.599 1.00 0.00 C ATOM 426 CG1 VAL A 28 -3.625 7.233 2.156 1.00 0.00 C ATOM 427 CG2 VAL A 28 -1.367 8.263 2.400 1.00 0.00 C ATOM 0 H VAL A 28 -2.485 8.154 5.162 1.00 0.00 H new ATOM 0 HA VAL A 28 -2.509 5.416 4.041 1.00 0.00 H new ATOM 0 HB VAL A 28 -1.730 6.181 1.987 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -3.630 7.609 1.133 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -4.196 6.306 2.205 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -4.077 7.973 2.817 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -1.453 8.589 1.364 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -1.758 9.039 3.058 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -0.319 8.080 2.637 1.00 0.00 H new ATOM 437 N PHE A 29 0.199 5.507 3.974 1.00 0.00 N ATOM 438 CA PHE A 29 1.656 5.479 4.181 1.00 0.00 C ATOM 439 C PHE A 29 2.401 5.298 2.840 1.00 0.00 C ATOM 440 O PHE A 29 1.911 4.604 1.948 1.00 0.00 O ATOM 441 CB PHE A 29 2.034 4.357 5.171 1.00 0.00 C ATOM 442 CG PHE A 29 2.070 2.945 4.601 1.00 0.00 C ATOM 443 CD1 PHE A 29 3.035 2.586 3.631 1.00 0.00 C ATOM 444 CD2 PHE A 29 1.149 1.974 5.057 1.00 0.00 C ATOM 445 CE1 PHE A 29 3.117 1.256 3.168 1.00 0.00 C ATOM 446 CE2 PHE A 29 1.227 0.644 4.590 1.00 0.00 C ATOM 447 CZ PHE A 29 2.223 0.282 3.660 1.00 0.00 C ATOM 0 H PHE A 29 -0.123 4.788 3.326 1.00 0.00 H new ATOM 0 HA PHE A 29 1.960 6.435 4.607 1.00 0.00 H new ATOM 0 HB2 PHE A 29 3.015 4.584 5.588 1.00 0.00 H new ATOM 0 HB3 PHE A 29 1.324 4.375 5.998 1.00 0.00 H new ATOM 0 HD1 PHE A 29 3.712 3.333 3.243 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.382 2.251 5.766 1.00 0.00 H new ATOM 0 HE1 PHE A 29 3.864 0.984 2.437 1.00 0.00 H new ATOM 0 HE2 PHE A 29 0.524 -0.095 4.945 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.302 -0.741 3.324 1.00 0.00 H new ATOM 457 N ALA A 30 3.570 5.953 2.697 1.00 0.00 N ATOM 458 CA ALA A 30 4.252 6.241 1.426 1.00 0.00 C ATOM 459 C ALA A 30 5.726 5.781 1.453 1.00 0.00 C ATOM 460 O ALA A 30 6.554 6.404 2.122 1.00 0.00 O ATOM 461 CB ALA A 30 4.166 7.747 1.126 1.00 0.00 C ATOM 0 H ALA A 30 4.085 6.310 3.502 1.00 0.00 H new ATOM 0 HA ALA A 30 3.751 5.682 0.636 1.00 0.00 H new ATOM 0 HB1 ALA A 30 4.672 7.960 0.184 1.00 0.00 H new ATOM 0 HB2 ALA A 30 3.120 8.044 1.052 1.00 0.00 H new ATOM 0 HB3 ALA A 30 4.646 8.306 1.930 1.00 0.00 H new ATOM 467 N VAL A 31 6.059 4.708 0.710 1.00 0.00 N ATOM 468 CA VAL A 31 7.403 4.117 0.625 1.00 0.00 C ATOM 469 C VAL A 31 8.204 4.783 -0.515 1.00 0.00 C ATOM 470 O VAL A 31 8.133 4.342 -1.663 1.00 0.00 O ATOM 471 CB VAL A 31 7.302 2.582 0.419 1.00 0.00 C ATOM 472 CG1 VAL A 31 8.677 1.946 0.138 1.00 0.00 C ATOM 473 CG2 VAL A 31 6.693 1.863 1.636 1.00 0.00 C ATOM 0 H VAL A 31 5.376 4.215 0.135 1.00 0.00 H new ATOM 0 HA VAL A 31 7.933 4.296 1.561 1.00 0.00 H new ATOM 0 HB VAL A 31 6.648 2.455 -0.444 1.00 0.00 H new ATOM 0 HG11 VAL A 31 8.559 0.871 0.000 1.00 0.00 H new ATOM 0 HG12 VAL A 31 9.102 2.383 -0.765 1.00 0.00 H new ATOM 0 HG13 VAL A 31 9.343 2.133 0.980 1.00 0.00 H new ATOM 0 HG21 VAL A 31 6.645 0.792 1.439 1.00 0.00 H new ATOM 0 HG22 VAL A 31 7.314 2.043 2.513 1.00 0.00 H new ATOM 0 HG23 VAL A 31 5.688 2.244 1.818 1.00 0.00 H new ATOM 483 N ARG A 32 8.969 5.844 -0.190 1.00 0.00 N ATOM 484 CA ARG A 32 9.632 6.743 -1.146 1.00 0.00 C ATOM 485 C ARG A 32 10.473 5.952 -2.171 1.00 0.00 C ATOM 486 O ARG A 32 10.745 6.454 -3.265 1.00 0.00 O ATOM 487 CB ARG A 32 10.498 7.760 -0.375 1.00 0.00 C ATOM 488 CG ARG A 32 11.203 7.150 0.847 1.00 0.00 C ATOM 489 CD ARG A 32 10.940 7.966 2.121 1.00 0.00 C ATOM 490 NE ARG A 32 11.657 9.250 2.080 1.00 0.00 N ATOM 491 CZ ARG A 32 11.440 10.302 2.892 1.00 0.00 C ATOM 492 NH1 ARG A 32 10.504 10.262 3.853 1.00 0.00 N ATOM 493 NH2 ARG A 32 12.173 11.414 2.737 1.00 0.00 N ATOM 0 H ARG A 32 9.146 6.105 0.780 1.00 0.00 H new ATOM 0 HA ARG A 32 8.871 7.282 -1.710 1.00 0.00 H new ATOM 0 HB2 ARG A 32 11.247 8.175 -1.049 1.00 0.00 H new ATOM 0 HB3 ARG A 32 9.870 8.589 -0.048 1.00 0.00 H new ATOM 0 HG2 ARG A 32 10.858 6.126 0.993 1.00 0.00 H new ATOM 0 HG3 ARG A 32 12.276 7.101 0.661 1.00 0.00 H new ATOM 0 HD2 ARG A 32 9.870 8.146 2.228 1.00 0.00 H new ATOM 0 HD3 ARG A 32 11.257 7.396 2.994 1.00 0.00 H new ATOM 0 HE ARG A 32 12.384 9.353 1.372 1.00 0.00 H new ATOM 0 HH11 ARG A 32 9.939 9.422 3.980 1.00 0.00 H new ATOM 0 HH12 ARG A 32 10.358 11.071 4.456 1.00 0.00 H new ATOM 0 HH21 ARG A 32 12.887 11.457 2.009 1.00 0.00 H new ATOM 0 HH22 ARG A 32 12.017 12.217 3.347 1.00 0.00 H new ATOM 507 N THR A 33 10.890 4.720 -1.821 1.00 0.00 N ATOM 508 CA THR A 33 11.907 3.929 -2.529 1.00 0.00 C ATOM 509 C THR A 33 11.316 3.287 -3.803 1.00 0.00 C ATOM 510 O THR A 33 12.018 3.144 -4.807 1.00 0.00 O ATOM 511 CB THR A 33 12.494 2.856 -1.579 1.00 0.00 C ATOM 512 OG1 THR A 33 13.650 2.273 -2.151 1.00 0.00 O ATOM 513 CG2 THR A 33 11.502 1.724 -1.260 1.00 0.00 C ATOM 0 H THR A 33 10.512 4.234 -1.008 1.00 0.00 H new ATOM 0 HA THR A 33 12.714 4.591 -2.842 1.00 0.00 H new ATOM 0 HB THR A 33 12.731 3.377 -0.651 1.00 0.00 H new ATOM 0 HG1 THR A 33 14.012 1.598 -1.540 1.00 0.00 H new ATOM 0 HG21 THR A 33 11.974 1.005 -0.590 1.00 0.00 H new ATOM 0 HG22 THR A 33 10.617 2.141 -0.780 1.00 0.00 H new ATOM 0 HG23 THR A 33 11.212 1.223 -2.184 1.00 0.00 H new ATOM 521 N THR A 34 10.021 2.917 -3.768 1.00 0.00 N ATOM 522 CA THR A 34 9.228 2.465 -4.921 1.00 0.00 C ATOM 523 C THR A 34 8.336 3.603 -5.464 1.00 0.00 C ATOM 524 O THR A 34 7.776 3.476 -6.559 1.00 0.00 O ATOM 525 CB THR A 34 8.379 1.231 -4.522 1.00 0.00 C ATOM 526 OG1 THR A 34 7.989 0.510 -5.677 1.00 0.00 O ATOM 527 CG2 THR A 34 7.106 1.601 -3.742 1.00 0.00 C ATOM 0 H THR A 34 9.481 2.926 -2.903 1.00 0.00 H new ATOM 0 HA THR A 34 9.909 2.177 -5.722 1.00 0.00 H new ATOM 0 HB THR A 34 9.015 0.627 -3.874 1.00 0.00 H new ATOM 0 HG1 THR A 34 7.786 1.138 -6.401 1.00 0.00 H new ATOM 0 HG21 THR A 34 6.556 0.694 -3.492 1.00 0.00 H new ATOM 0 HG22 THR A 34 7.380 2.123 -2.825 1.00 0.00 H new ATOM 0 HG23 THR A 34 6.479 2.248 -4.355 1.00 0.00 H new ATOM 535 N GLY A 35 8.185 4.706 -4.706 1.00 0.00 N ATOM 536 CA GLY A 35 7.352 5.868 -5.048 1.00 0.00 C ATOM 537 C GLY A 35 5.859 5.495 -5.144 1.00 0.00 C ATOM 538 O GLY A 35 5.107 6.119 -5.894 1.00 0.00 O ATOM 0 H GLY A 35 8.657 4.813 -3.808 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.485 6.645 -4.295 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.684 6.286 -5.998 1.00 0.00 H new ATOM 542 N ILE A 36 5.431 4.472 -4.375 1.00 0.00 N ATOM 543 CA ILE A 36 4.031 4.064 -4.195 1.00 0.00 C ATOM 544 C ILE A 36 3.525 4.506 -2.803 1.00 0.00 C ATOM 545 O ILE A 36 4.324 4.720 -1.889 1.00 0.00 O ATOM 546 CB ILE A 36 3.886 2.527 -4.378 1.00 0.00 C ATOM 547 CG1 ILE A 36 4.683 1.988 -5.591 1.00 0.00 C ATOM 548 CG2 ILE A 36 2.400 2.135 -4.521 1.00 0.00 C ATOM 549 CD1 ILE A 36 4.679 0.456 -5.701 1.00 0.00 C ATOM 0 H ILE A 36 6.079 3.889 -3.845 1.00 0.00 H new ATOM 0 HA ILE A 36 3.420 4.552 -4.954 1.00 0.00 H new ATOM 0 HB ILE A 36 4.305 2.070 -3.482 1.00 0.00 H new ATOM 0 HG12 ILE A 36 4.266 2.410 -6.505 1.00 0.00 H new ATOM 0 HG13 ILE A 36 5.714 2.336 -5.521 1.00 0.00 H new ATOM 0 HG21 ILE A 36 2.319 1.055 -4.648 1.00 0.00 H new ATOM 0 HG22 ILE A 36 1.856 2.437 -3.626 1.00 0.00 H new ATOM 0 HG23 ILE A 36 1.974 2.636 -5.390 1.00 0.00 H new ATOM 0 HD11 ILE A 36 5.257 0.152 -6.574 1.00 0.00 H new ATOM 0 HD12 ILE A 36 5.124 0.026 -4.804 1.00 0.00 H new ATOM 0 HD13 ILE A 36 3.653 0.101 -5.803 1.00 0.00 H new ATOM 561 N PHE A 37 2.191 4.621 -2.646 1.00 0.00 N ATOM 562 CA PHE A 37 1.488 4.835 -1.374 1.00 0.00 C ATOM 563 C PHE A 37 0.364 3.793 -1.174 1.00 0.00 C ATOM 564 O PHE A 37 -0.111 3.193 -2.138 1.00 0.00 O ATOM 565 CB PHE A 37 0.903 6.260 -1.323 1.00 0.00 C ATOM 566 CG PHE A 37 -0.140 6.575 -2.388 1.00 0.00 C ATOM 567 CD1 PHE A 37 -1.493 6.221 -2.182 1.00 0.00 C ATOM 568 CD2 PHE A 37 0.230 7.243 -3.580 1.00 0.00 C ATOM 569 CE1 PHE A 37 -2.454 6.479 -3.183 1.00 0.00 C ATOM 570 CE2 PHE A 37 -0.745 7.566 -4.546 1.00 0.00 C ATOM 571 CZ PHE A 37 -2.088 7.181 -4.349 1.00 0.00 C ATOM 0 H PHE A 37 1.551 4.564 -3.438 1.00 0.00 H new ATOM 0 HA PHE A 37 2.210 4.715 -0.566 1.00 0.00 H new ATOM 0 HB2 PHE A 37 0.455 6.416 -0.342 1.00 0.00 H new ATOM 0 HB3 PHE A 37 1.721 6.974 -1.417 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -1.792 5.752 -1.256 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.263 7.506 -3.750 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.471 6.138 -3.055 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.464 8.108 -5.437 1.00 0.00 H new ATOM 0 HZ PHE A 37 -2.835 7.424 -5.091 1.00 0.00 H new ATOM 581 N CYS A 38 -0.041 3.565 0.091 1.00 0.00 N ATOM 582 CA CYS A 38 -0.809 2.411 0.575 1.00 0.00 C ATOM 583 C CYS A 38 -1.792 2.821 1.696 1.00 0.00 C ATOM 584 O CYS A 38 -1.729 3.935 2.218 1.00 0.00 O ATOM 585 CB CYS A 38 0.179 1.336 1.085 1.00 0.00 C ATOM 586 SG CYS A 38 1.271 0.705 -0.223 1.00 0.00 S ATOM 0 H CYS A 38 0.174 4.221 0.842 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.404 2.008 -0.245 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.786 1.758 1.886 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -0.383 0.507 1.514 1.00 0.00 H new ATOM 0 HG CYS A 38 0.645 -0.204 -0.910 1.00 0.00 H new ATOM 591 N ARG A 39 -2.671 1.883 2.091 1.00 0.00 N ATOM 592 CA ARG A 39 -3.387 1.823 3.376 1.00 0.00 C ATOM 593 C ARG A 39 -2.574 0.948 4.363 1.00 0.00 C ATOM 594 O ARG A 39 -1.811 0.089 3.880 1.00 0.00 O ATOM 595 CB ARG A 39 -4.792 1.226 3.118 1.00 0.00 C ATOM 596 CG ARG A 39 -5.573 0.856 4.384 1.00 0.00 C ATOM 597 CD ARG A 39 -6.836 0.034 4.117 1.00 0.00 C ATOM 598 NE ARG A 39 -6.533 -1.060 3.182 1.00 0.00 N ATOM 599 CZ ARG A 39 -7.422 -1.765 2.462 1.00 0.00 C ATOM 600 NH1 ARG A 39 -8.738 -1.512 2.536 1.00 0.00 N ATOM 601 NH2 ARG A 39 -6.978 -2.739 1.654 1.00 0.00 N ATOM 0 H ARG A 39 -2.915 1.100 1.485 1.00 0.00 H new ATOM 0 HA ARG A 39 -3.500 2.814 3.815 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -5.377 1.944 2.543 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -4.685 0.335 2.500 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -4.919 0.293 5.050 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -5.851 1.771 4.908 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -7.221 -0.372 5.053 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -7.615 0.673 3.702 1.00 0.00 H new ATOM 0 HE ARG A 39 -5.550 -1.308 3.069 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -9.081 -0.772 3.148 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -9.395 -2.060 1.980 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -5.979 -2.935 1.593 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -7.639 -3.284 1.101 1.00 0.00 H new ATOM 615 N PRO A 40 -2.639 1.122 5.700 1.00 0.00 N ATOM 616 CA PRO A 40 -1.826 0.378 6.682 1.00 0.00 C ATOM 617 C PRO A 40 -1.676 -1.136 6.411 1.00 0.00 C ATOM 618 O PRO A 40 -0.721 -1.756 6.888 1.00 0.00 O ATOM 619 CB PRO A 40 -2.480 0.648 8.053 1.00 0.00 C ATOM 620 CG PRO A 40 -3.771 1.406 7.752 1.00 0.00 C ATOM 621 CD PRO A 40 -3.457 2.091 6.420 1.00 0.00 C ATOM 0 HA PRO A 40 -0.796 0.731 6.626 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.687 -0.284 8.579 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -1.821 1.235 8.692 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -4.625 0.734 7.670 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -4.008 2.129 8.533 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -4.368 2.329 5.871 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.922 3.029 6.571 1.00 0.00 H new ATOM 629 N SER A 41 -2.622 -1.735 5.665 1.00 0.00 N ATOM 630 CA SER A 41 -2.879 -3.178 5.553 1.00 0.00 C ATOM 631 C SER A 41 -1.888 -3.903 4.621 1.00 0.00 C ATOM 632 O SER A 41 -2.119 -5.076 4.284 1.00 0.00 O ATOM 633 CB SER A 41 -4.333 -3.396 5.068 1.00 0.00 C ATOM 634 OG SER A 41 -4.779 -4.703 5.369 1.00 0.00 O ATOM 0 H SER A 41 -3.265 -1.190 5.091 1.00 0.00 H new ATOM 0 HA SER A 41 -2.736 -3.613 6.542 1.00 0.00 H new ATOM 0 HB2 SER A 41 -4.991 -2.666 5.540 1.00 0.00 H new ATOM 0 HB3 SER A 41 -4.390 -3.227 3.993 1.00 0.00 H new ATOM 0 HG SER A 41 -4.700 -4.862 6.333 1.00 0.00 H new ATOM 640 N CYS A 42 -0.806 -3.240 4.155 1.00 0.00 N ATOM 641 CA CYS A 42 -0.025 -3.684 2.982 1.00 0.00 C ATOM 642 C CYS A 42 0.571 -5.088 3.232 1.00 0.00 C ATOM 643 O CYS A 42 1.630 -5.209 3.849 1.00 0.00 O ATOM 644 CB CYS A 42 1.067 -2.652 2.635 1.00 0.00 C ATOM 645 SG CYS A 42 1.765 -2.937 0.974 1.00 0.00 S ATOM 0 H CYS A 42 -0.451 -2.384 4.582 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.690 -3.756 2.122 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.647 -1.647 2.685 1.00 0.00 H new ATOM 0 HB3 CYS A 42 1.863 -2.702 3.377 1.00 0.00 H new ATOM 0 HG CYS A 42 1.732 -1.830 0.293 1.00 0.00 H new ATOM 650 N ARG A 43 -0.133 -6.142 2.777 1.00 0.00 N ATOM 651 CA ARG A 43 0.023 -7.537 3.216 1.00 0.00 C ATOM 652 C ARG A 43 1.350 -8.145 2.711 1.00 0.00 C ATOM 653 O ARG A 43 1.916 -9.023 3.370 1.00 0.00 O ATOM 654 CB ARG A 43 -1.193 -8.359 2.739 1.00 0.00 C ATOM 655 CG ARG A 43 -0.814 -9.444 1.717 1.00 0.00 C ATOM 656 CD ARG A 43 -1.403 -9.155 0.329 1.00 0.00 C ATOM 657 NE ARG A 43 -0.547 -9.710 -0.730 1.00 0.00 N ATOM 658 CZ ARG A 43 -0.963 -10.442 -1.780 1.00 0.00 C ATOM 659 NH1 ARG A 43 -2.256 -10.766 -1.940 1.00 0.00 N ATOM 660 NH2 ARG A 43 -0.067 -10.859 -2.688 1.00 0.00 N ATOM 0 H ARG A 43 -0.855 -6.038 2.064 1.00 0.00 H new ATOM 0 HA ARG A 43 0.064 -7.563 4.305 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -1.669 -8.828 3.600 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -1.928 -7.688 2.294 1.00 0.00 H new ATOM 0 HG2 ARG A 43 0.272 -9.510 1.644 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.170 -10.413 2.068 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -2.402 -9.584 0.257 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -1.508 -8.079 0.191 1.00 0.00 H new ATOM 0 HE ARG A 43 0.453 -9.523 -0.663 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -2.948 -10.456 -1.257 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -2.547 -11.322 -2.744 1.00 0.00 H new ATOM 0 HH21 ARG A 43 0.919 -10.621 -2.579 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -0.372 -11.414 -3.487 1.00 0.00 H new ATOM 674 N ALA A 44 1.840 -7.698 1.539 1.00 0.00 N ATOM 675 CA ALA A 44 3.162 -8.034 0.987 1.00 0.00 C ATOM 676 C ALA A 44 4.290 -7.659 1.973 1.00 0.00 C ATOM 677 O ALA A 44 4.182 -6.657 2.684 1.00 0.00 O ATOM 678 CB ALA A 44 3.359 -7.319 -0.359 1.00 0.00 C ATOM 0 H ALA A 44 1.308 -7.073 0.933 1.00 0.00 H new ATOM 0 HA ALA A 44 3.208 -9.111 0.829 1.00 0.00 H new ATOM 0 HB1 ALA A 44 4.339 -7.570 -0.764 1.00 0.00 H new ATOM 0 HB2 ALA A 44 2.585 -7.638 -1.057 1.00 0.00 H new ATOM 0 HB3 ALA A 44 3.293 -6.241 -0.211 1.00 0.00 H new ATOM 684 N ARG A 45 5.361 -8.473 2.026 1.00 0.00 N ATOM 685 CA ARG A 45 6.437 -8.406 3.025 1.00 0.00 C ATOM 686 C ARG A 45 6.903 -6.948 3.237 1.00 0.00 C ATOM 687 O ARG A 45 7.560 -6.373 2.367 1.00 0.00 O ATOM 688 CB ARG A 45 7.603 -9.317 2.586 1.00 0.00 C ATOM 689 CG ARG A 45 7.398 -10.784 3.000 1.00 0.00 C ATOM 690 CD ARG A 45 7.510 -10.973 4.519 1.00 0.00 C ATOM 691 NE ARG A 45 7.624 -12.399 4.864 1.00 0.00 N ATOM 692 CZ ARG A 45 7.206 -12.971 6.008 1.00 0.00 C ATOM 693 NH1 ARG A 45 6.633 -12.249 6.984 1.00 0.00 N ATOM 694 NH2 ARG A 45 7.365 -14.292 6.179 1.00 0.00 N ATOM 0 H ARG A 45 5.503 -9.222 1.348 1.00 0.00 H new ATOM 0 HA ARG A 45 6.060 -8.763 3.984 1.00 0.00 H new ATOM 0 HB2 ARG A 45 7.714 -9.261 1.503 1.00 0.00 H new ATOM 0 HB3 ARG A 45 8.531 -8.947 3.021 1.00 0.00 H new ATOM 0 HG2 ARG A 45 6.418 -11.122 2.664 1.00 0.00 H new ATOM 0 HG3 ARG A 45 8.139 -11.409 2.501 1.00 0.00 H new ATOM 0 HD2 ARG A 45 8.380 -10.434 4.893 1.00 0.00 H new ATOM 0 HD3 ARG A 45 6.635 -10.545 5.008 1.00 0.00 H new ATOM 0 HE ARG A 45 8.060 -13.010 4.173 1.00 0.00 H new ATOM 0 HH11 ARG A 45 6.506 -11.244 6.867 1.00 0.00 H new ATOM 0 HH12 ARG A 45 6.324 -12.706 7.842 1.00 0.00 H new ATOM 0 HH21 ARG A 45 7.799 -14.853 5.446 1.00 0.00 H new ATOM 0 HH22 ARG A 45 7.052 -14.736 7.042 1.00 0.00 H new ATOM 708 N HIS A 46 6.538 -6.351 4.387 1.00 0.00 N ATOM 709 CA HIS A 46 6.572 -4.907 4.658 1.00 0.00 C ATOM 710 C HIS A 46 7.899 -4.269 4.192 1.00 0.00 C ATOM 711 O HIS A 46 8.958 -4.889 4.304 1.00 0.00 O ATOM 712 CB HIS A 46 6.315 -4.640 6.162 1.00 0.00 C ATOM 713 CG HIS A 46 4.858 -4.733 6.549 1.00 0.00 C ATOM 714 ND1 HIS A 46 4.467 -4.830 7.886 1.00 0.00 N ATOM 715 CD2 HIS A 46 3.739 -4.727 5.758 1.00 0.00 C ATOM 716 CE1 HIS A 46 3.132 -4.870 7.848 1.00 0.00 C ATOM 717 NE2 HIS A 46 2.647 -4.811 6.597 1.00 0.00 N ATOM 0 H HIS A 46 6.197 -6.887 5.185 1.00 0.00 H new ATOM 0 HA HIS A 46 5.776 -4.435 4.082 1.00 0.00 H new ATOM 0 HB2 HIS A 46 6.886 -5.356 6.753 1.00 0.00 H new ATOM 0 HB3 HIS A 46 6.688 -3.648 6.416 1.00 0.00 H new ATOM 0 HD2 HIS A 46 3.716 -4.668 4.680 1.00 0.00 H new ATOM 0 HE1 HIS A 46 2.510 -4.942 8.728 1.00 0.00 H new ATOM 0 HE2 HIS A 46 1.665 -4.825 6.322 1.00 0.00 H new ATOM 725 N ALA A 47 7.837 -3.017 3.698 1.00 0.00 N ATOM 726 CA ALA A 47 8.976 -2.100 3.551 1.00 0.00 C ATOM 727 C ALA A 47 9.098 -1.166 4.776 1.00 0.00 C ATOM 728 O ALA A 47 8.108 -0.567 5.199 1.00 0.00 O ATOM 729 CB ALA A 47 8.823 -1.281 2.259 1.00 0.00 C ATOM 0 H ALA A 47 6.960 -2.605 3.380 1.00 0.00 H new ATOM 0 HA ALA A 47 9.891 -2.690 3.491 1.00 0.00 H new ATOM 0 HB1 ALA A 47 9.670 -0.603 2.155 1.00 0.00 H new ATOM 0 HB2 ALA A 47 8.791 -1.955 1.403 1.00 0.00 H new ATOM 0 HB3 ALA A 47 7.899 -0.704 2.301 1.00 0.00 H new ATOM 735 N LEU A 48 10.310 -1.070 5.355 1.00 0.00 N ATOM 736 CA LEU A 48 10.572 -0.550 6.704 1.00 0.00 C ATOM 737 C LEU A 48 9.834 0.787 6.936 1.00 0.00 C ATOM 738 O LEU A 48 9.638 1.564 6.001 1.00 0.00 O ATOM 739 CB LEU A 48 12.090 -0.353 6.907 1.00 0.00 C ATOM 740 CG LEU A 48 12.889 -1.633 7.236 1.00 0.00 C ATOM 741 CD1 LEU A 48 14.157 -1.252 8.016 1.00 0.00 C ATOM 742 CD2 LEU A 48 12.069 -2.632 8.069 1.00 0.00 C ATOM 0 H LEU A 48 11.162 -1.364 4.876 1.00 0.00 H new ATOM 0 HA LEU A 48 10.201 -1.276 7.427 1.00 0.00 H new ATOM 0 HB2 LEU A 48 12.505 0.091 6.002 1.00 0.00 H new ATOM 0 HB3 LEU A 48 12.241 0.366 7.713 1.00 0.00 H new ATOM 0 HG LEU A 48 13.144 -2.115 6.292 1.00 0.00 H new ATOM 0 HD11 LEU A 48 14.724 -2.153 8.251 1.00 0.00 H new ATOM 0 HD12 LEU A 48 14.770 -0.584 7.410 1.00 0.00 H new ATOM 0 HD13 LEU A 48 13.877 -0.748 8.941 1.00 0.00 H new ATOM 0 HD21 LEU A 48 12.673 -3.516 8.275 1.00 0.00 H new ATOM 0 HD22 LEU A 48 11.775 -2.166 9.009 1.00 0.00 H new ATOM 0 HD23 LEU A 48 11.177 -2.923 7.514 1.00 0.00 H new ATOM 754 N ARG A 49 9.427 1.044 8.197 1.00 0.00 N ATOM 755 CA ARG A 49 8.978 2.342 8.717 1.00 0.00 C ATOM 756 C ARG A 49 9.920 3.483 8.272 1.00 0.00 C ATOM 757 O ARG A 49 9.482 4.624 8.122 1.00 0.00 O ATOM 758 CB ARG A 49 8.883 2.270 10.257 1.00 0.00 C ATOM 759 CG ARG A 49 8.376 3.579 10.882 1.00 0.00 C ATOM 760 CD ARG A 49 9.502 4.613 11.016 1.00 0.00 C ATOM 761 NE ARG A 49 9.843 4.837 12.429 1.00 0.00 N ATOM 762 CZ ARG A 49 10.838 5.620 12.884 1.00 0.00 C ATOM 763 NH1 ARG A 49 11.604 6.335 12.045 1.00 0.00 N ATOM 764 NH2 ARG A 49 11.070 5.688 14.203 1.00 0.00 N ATOM 0 H ARG A 49 9.403 0.314 8.909 1.00 0.00 H new ATOM 0 HA ARG A 49 7.992 2.564 8.307 1.00 0.00 H new ATOM 0 HB2 ARG A 49 8.215 1.456 10.538 1.00 0.00 H new ATOM 0 HB3 ARG A 49 9.865 2.033 10.667 1.00 0.00 H new ATOM 0 HG2 ARG A 49 7.575 3.990 10.268 1.00 0.00 H new ATOM 0 HG3 ARG A 49 7.951 3.373 11.864 1.00 0.00 H new ATOM 0 HD2 ARG A 49 10.384 4.269 10.475 1.00 0.00 H new ATOM 0 HD3 ARG A 49 9.194 5.553 10.558 1.00 0.00 H new ATOM 0 HE ARG A 49 9.275 4.356 13.126 1.00 0.00 H new ATOM 0 HH11 ARG A 49 11.437 6.291 11.040 1.00 0.00 H new ATOM 0 HH12 ARG A 49 12.353 6.922 12.413 1.00 0.00 H new ATOM 0 HH21 ARG A 49 10.495 5.149 14.850 1.00 0.00 H new ATOM 0 HH22 ARG A 49 11.822 6.278 14.559 1.00 0.00 H new ATOM 778 N GLU A 50 11.220 3.168 8.095 1.00 0.00 N ATOM 779 CA GLU A 50 12.317 4.124 7.929 1.00 0.00 C ATOM 780 C GLU A 50 12.369 4.711 6.509 1.00 0.00 C ATOM 781 O GLU A 50 12.975 5.759 6.282 1.00 0.00 O ATOM 782 CB GLU A 50 13.644 3.421 8.273 1.00 0.00 C ATOM 783 CG GLU A 50 14.817 4.407 8.312 1.00 0.00 C ATOM 784 CD GLU A 50 15.608 4.394 9.630 1.00 0.00 C ATOM 785 OE1 GLU A 50 16.036 3.282 10.011 1.00 0.00 O ATOM 786 OE2 GLU A 50 15.772 5.478 10.234 1.00 0.00 O ATOM 0 H GLU A 50 11.539 2.200 8.064 1.00 0.00 H new ATOM 0 HA GLU A 50 12.149 4.962 8.605 1.00 0.00 H new ATOM 0 HB2 GLU A 50 13.553 2.926 9.240 1.00 0.00 H new ATOM 0 HB3 GLU A 50 13.846 2.645 7.535 1.00 0.00 H new ATOM 0 HG2 GLU A 50 15.497 4.178 7.491 1.00 0.00 H new ATOM 0 HG3 GLU A 50 14.437 5.414 8.140 1.00 0.00 H new ATOM 793 N ASN A 51 11.709 4.036 5.542 1.00 0.00 N ATOM 794 CA ASN A 51 11.526 4.473 4.152 1.00 0.00 C ATOM 795 C ASN A 51 10.076 4.941 3.893 1.00 0.00 C ATOM 796 O ASN A 51 9.716 5.233 2.751 1.00 0.00 O ATOM 797 CB ASN A 51 11.880 3.317 3.193 1.00 0.00 C ATOM 798 CG ASN A 51 13.260 2.690 3.453 1.00 0.00 C ATOM 799 OD1 ASN A 51 14.295 3.322 3.260 1.00 0.00 O ATOM 800 ND2 ASN A 51 13.261 1.422 3.886 1.00 0.00 N ATOM 0 H ASN A 51 11.272 3.132 5.724 1.00 0.00 H new ATOM 0 HA ASN A 51 12.190 5.319 3.973 1.00 0.00 H new ATOM 0 HB2 ASN A 51 11.118 2.542 3.278 1.00 0.00 H new ATOM 0 HB3 ASN A 51 11.847 3.686 2.168 1.00 0.00 H new ATOM 0 HD21 ASN A 51 14.145 0.946 4.068 1.00 0.00 H new ATOM 0 HD22 ASN A 51 12.378 0.933 4.034 1.00 0.00 H new ATOM 807 N VAL A 52 9.242 4.987 4.949 1.00 0.00 N ATOM 808 CA VAL A 52 7.774 5.072 4.893 1.00 0.00 C ATOM 809 C VAL A 52 7.284 6.276 5.726 1.00 0.00 C ATOM 810 O VAL A 52 7.729 6.460 6.864 1.00 0.00 O ATOM 811 CB VAL A 52 7.144 3.746 5.396 1.00 0.00 C ATOM 812 CG1 VAL A 52 6.155 3.981 6.554 1.00 0.00 C ATOM 813 CG2 VAL A 52 6.394 2.991 4.285 1.00 0.00 C ATOM 0 H VAL A 52 9.591 4.965 5.907 1.00 0.00 H new ATOM 0 HA VAL A 52 7.460 5.224 3.860 1.00 0.00 H new ATOM 0 HB VAL A 52 7.986 3.145 5.739 1.00 0.00 H new ATOM 0 HG11 VAL A 52 5.738 3.027 6.875 1.00 0.00 H new ATOM 0 HG12 VAL A 52 6.677 4.448 7.389 1.00 0.00 H new ATOM 0 HG13 VAL A 52 5.350 4.634 6.218 1.00 0.00 H new ATOM 0 HG21 VAL A 52 5.973 2.071 4.691 1.00 0.00 H new ATOM 0 HG22 VAL A 52 5.591 3.618 3.897 1.00 0.00 H new ATOM 0 HG23 VAL A 52 7.086 2.748 3.479 1.00 0.00 H new ATOM 823 N SER A 53 6.382 7.107 5.167 1.00 0.00 N ATOM 824 CA SER A 53 5.780 8.272 5.834 1.00 0.00 C ATOM 825 C SER A 53 4.260 8.365 5.570 1.00 0.00 C ATOM 826 O SER A 53 3.766 7.819 4.584 1.00 0.00 O ATOM 827 CB SER A 53 6.492 9.561 5.387 1.00 0.00 C ATOM 828 OG SER A 53 5.874 10.125 4.246 1.00 0.00 O ATOM 0 H SER A 53 6.045 6.980 4.213 1.00 0.00 H new ATOM 0 HA SER A 53 5.911 8.148 6.909 1.00 0.00 H new ATOM 0 HB2 SER A 53 6.483 10.285 6.202 1.00 0.00 H new ATOM 0 HB3 SER A 53 7.537 9.343 5.166 1.00 0.00 H new ATOM 0 HG SER A 53 6.348 10.943 3.988 1.00 0.00 H new ATOM 834 N PHE A 54 3.532 9.043 6.484 1.00 0.00 N ATOM 835 CA PHE A 54 2.079 8.932 6.676 1.00 0.00 C ATOM 836 C PHE A 54 1.339 10.250 6.343 1.00 0.00 C ATOM 837 O PHE A 54 1.746 11.338 6.753 1.00 0.00 O ATOM 838 CB PHE A 54 1.778 8.514 8.131 1.00 0.00 C ATOM 839 CG PHE A 54 2.522 7.275 8.612 1.00 0.00 C ATOM 840 CD1 PHE A 54 2.040 5.985 8.282 1.00 0.00 C ATOM 841 CD2 PHE A 54 3.716 7.403 9.359 1.00 0.00 C ATOM 842 CE1 PHE A 54 2.809 4.843 8.588 1.00 0.00 C ATOM 843 CE2 PHE A 54 4.477 6.257 9.678 1.00 0.00 C ATOM 844 CZ PHE A 54 4.014 4.978 9.310 1.00 0.00 C ATOM 0 H PHE A 54 3.961 9.706 7.130 1.00 0.00 H new ATOM 0 HA PHE A 54 1.714 8.172 5.985 1.00 0.00 H new ATOM 0 HB2 PHE A 54 2.024 9.346 8.791 1.00 0.00 H new ATOM 0 HB3 PHE A 54 0.707 8.337 8.228 1.00 0.00 H new ATOM 0 HD1 PHE A 54 1.082 5.875 7.795 1.00 0.00 H new ATOM 0 HD2 PHE A 54 4.046 8.378 9.686 1.00 0.00 H new ATOM 0 HE1 PHE A 54 2.476 3.866 8.270 1.00 0.00 H new ATOM 0 HE2 PHE A 54 5.414 6.361 10.204 1.00 0.00 H new ATOM 0 HZ PHE A 54 4.582 4.100 9.581 1.00 0.00 H new ATOM 854 N TYR A 55 0.242 10.141 5.570 1.00 0.00 N ATOM 855 CA TYR A 55 -0.691 11.185 5.131 1.00 0.00 C ATOM 856 C TYR A 55 -2.088 11.003 5.769 1.00 0.00 C ATOM 857 O TYR A 55 -2.331 10.055 6.514 1.00 0.00 O ATOM 858 CB TYR A 55 -0.825 11.136 3.590 1.00 0.00 C ATOM 859 CG TYR A 55 0.497 10.957 2.853 1.00 0.00 C ATOM 860 CD1 TYR A 55 1.661 11.593 3.367 1.00 0.00 C ATOM 861 CD2 TYR A 55 0.588 10.205 1.663 1.00 0.00 C ATOM 862 CE1 TYR A 55 2.894 11.465 2.695 1.00 0.00 C ATOM 863 CE2 TYR A 55 1.834 10.034 1.022 1.00 0.00 C ATOM 864 CZ TYR A 55 2.985 10.674 1.528 1.00 0.00 C ATOM 865 OH TYR A 55 4.184 10.529 0.890 1.00 0.00 O ATOM 0 H TYR A 55 -0.036 9.230 5.204 1.00 0.00 H new ATOM 0 HA TYR A 55 -0.294 12.149 5.449 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -1.492 10.317 3.320 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -1.297 12.057 3.248 1.00 0.00 H new ATOM 0 HD1 TYR A 55 1.600 12.175 4.274 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -0.300 9.758 1.240 1.00 0.00 H new ATOM 0 HE1 TYR A 55 3.770 11.972 3.073 1.00 0.00 H new ATOM 0 HE2 TYR A 55 1.906 9.412 0.142 1.00 0.00 H new ATOM 0 HH TYR A 55 4.912 10.593 1.543 1.00 0.00 H new ATOM 875 N ALA A 56 -3.011 11.934 5.429 1.00 0.00 N ATOM 876 CA ALA A 56 -4.462 11.811 5.619 1.00 0.00 C ATOM 877 C ALA A 56 -5.091 10.845 4.590 1.00 0.00 C ATOM 878 O ALA A 56 -5.942 10.027 4.955 1.00 0.00 O ATOM 879 CB ALA A 56 -5.116 13.198 5.522 1.00 0.00 C ATOM 0 H ALA A 56 -2.748 12.821 5.000 1.00 0.00 H new ATOM 0 HA ALA A 56 -4.641 11.394 6.610 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -6.193 13.103 5.663 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -4.705 13.849 6.293 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -4.915 13.627 4.540 1.00 0.00 H new ATOM 885 N ASN A 57 -4.695 10.945 3.307 1.00 0.00 N ATOM 886 CA ASN A 57 -5.279 10.212 2.175 1.00 0.00 C ATOM 887 C ASN A 57 -4.314 10.172 0.967 1.00 0.00 C ATOM 888 O ASN A 57 -3.204 10.701 1.033 1.00 0.00 O ATOM 889 CB ASN A 57 -6.612 10.871 1.758 1.00 0.00 C ATOM 890 CG ASN A 57 -6.443 12.305 1.242 1.00 0.00 C ATOM 891 OD1 ASN A 57 -6.562 12.559 0.045 1.00 0.00 O ATOM 892 ND2 ASN A 57 -6.158 13.247 2.145 1.00 0.00 N ATOM 0 H ASN A 57 -3.933 11.561 3.024 1.00 0.00 H new ATOM 0 HA ASN A 57 -5.459 9.186 2.495 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -7.082 10.266 0.982 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -7.289 10.877 2.612 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -6.031 14.215 1.850 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -6.067 12.998 3.130 1.00 0.00 H new ATOM 899 N ALA A 58 -4.751 9.519 -0.130 1.00 0.00 N ATOM 900 CA ALA A 58 -3.958 9.200 -1.324 1.00 0.00 C ATOM 901 C ALA A 58 -3.805 10.424 -2.255 1.00 0.00 C ATOM 902 O ALA A 58 -2.919 10.437 -3.113 1.00 0.00 O ATOM 903 CB ALA A 58 -4.613 8.032 -2.080 1.00 0.00 C ATOM 0 H ALA A 58 -5.712 9.186 -0.206 1.00 0.00 H new ATOM 0 HA ALA A 58 -2.958 8.912 -1.000 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -4.024 7.796 -2.966 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -4.658 7.158 -1.431 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -5.622 8.313 -2.380 1.00 0.00 H new ATOM 909 N SER A 59 -4.677 11.438 -2.102 1.00 0.00 N ATOM 910 CA SER A 59 -4.593 12.750 -2.764 1.00 0.00 C ATOM 911 C SER A 59 -3.424 13.598 -2.218 1.00 0.00 C ATOM 912 O SER A 59 -2.799 14.350 -2.968 1.00 0.00 O ATOM 913 CB SER A 59 -5.934 13.497 -2.628 1.00 0.00 C ATOM 914 OG SER A 59 -7.017 12.713 -3.090 1.00 0.00 O ATOM 0 H SER A 59 -5.490 11.361 -1.490 1.00 0.00 H new ATOM 0 HA SER A 59 -4.391 12.581 -3.822 1.00 0.00 H new ATOM 0 HB2 SER A 59 -6.097 13.765 -1.584 1.00 0.00 H new ATOM 0 HB3 SER A 59 -5.891 14.428 -3.193 1.00 0.00 H new ATOM 0 HG SER A 59 -7.852 13.216 -2.988 1.00 0.00 H new ATOM 920 N GLU A 60 -3.120 13.456 -0.915 1.00 0.00 N ATOM 921 CA GLU A 60 -1.899 13.953 -0.258 1.00 0.00 C ATOM 922 C GLU A 60 -0.661 13.221 -0.824 1.00 0.00 C ATOM 923 O GLU A 60 0.349 13.837 -1.161 1.00 0.00 O ATOM 924 CB GLU A 60 -2.001 13.763 1.271 1.00 0.00 C ATOM 925 CG GLU A 60 -1.418 14.949 2.061 1.00 0.00 C ATOM 926 CD GLU A 60 -2.381 16.131 2.228 1.00 0.00 C ATOM 927 OE1 GLU A 60 -3.602 15.869 2.156 1.00 0.00 O ATOM 928 OE2 GLU A 60 -1.898 17.268 2.426 1.00 0.00 O ATOM 0 H GLU A 60 -3.742 12.973 -0.267 1.00 0.00 H new ATOM 0 HA GLU A 60 -1.792 15.019 -0.461 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -3.047 13.628 1.547 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -1.476 12.851 1.555 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -1.116 14.599 3.048 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -0.517 15.298 1.557 1.00 0.00 H new ATOM 935 N ALA A 61 -0.776 11.875 -0.938 1.00 0.00 N ATOM 936 CA ALA A 61 0.247 10.983 -1.497 1.00 0.00 C ATOM 937 C ALA A 61 0.416 11.217 -3.016 1.00 0.00 C ATOM 938 O ALA A 61 1.506 11.020 -3.555 1.00 0.00 O ATOM 939 CB ALA A 61 -0.123 9.519 -1.212 1.00 0.00 C ATOM 0 H ALA A 61 -1.610 11.374 -0.632 1.00 0.00 H new ATOM 0 HA ALA A 61 1.200 11.206 -1.018 1.00 0.00 H new ATOM 0 HB1 ALA A 61 0.641 8.863 -1.630 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -0.186 9.363 -0.135 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -1.086 9.292 -1.669 1.00 0.00 H new ATOM 945 N LEU A 62 -0.661 11.661 -3.688 1.00 0.00 N ATOM 946 CA LEU A 62 -0.669 12.204 -5.060 1.00 0.00 C ATOM 947 C LEU A 62 0.047 13.571 -5.102 1.00 0.00 C ATOM 948 O LEU A 62 0.776 13.873 -6.047 1.00 0.00 O ATOM 949 CB LEU A 62 -2.122 12.351 -5.558 1.00 0.00 C ATOM 950 CG LEU A 62 -2.556 11.370 -6.669 1.00 0.00 C ATOM 951 CD1 LEU A 62 -4.010 11.670 -7.068 1.00 0.00 C ATOM 952 CD2 LEU A 62 -1.667 11.464 -7.919 1.00 0.00 C ATOM 0 H LEU A 62 -1.592 11.651 -3.272 1.00 0.00 H new ATOM 0 HA LEU A 62 -0.136 11.513 -5.714 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -2.792 12.226 -4.707 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -2.259 13.368 -5.924 1.00 0.00 H new ATOM 0 HG LEU A 62 -2.458 10.361 -6.269 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -4.322 10.980 -7.852 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -4.658 11.549 -6.200 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -4.083 12.694 -7.435 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -2.016 10.753 -8.668 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -1.717 12.474 -8.326 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -0.636 11.231 -7.651 1.00 0.00 H new ATOM 964 N ALA A 63 -0.164 14.391 -4.048 1.00 0.00 N ATOM 965 CA ALA A 63 0.542 15.651 -3.779 1.00 0.00 C ATOM 966 C ALA A 63 2.062 15.427 -3.623 1.00 0.00 C ATOM 967 O ALA A 63 2.853 16.333 -3.900 1.00 0.00 O ATOM 968 CB ALA A 63 -0.035 16.312 -2.517 1.00 0.00 C ATOM 0 H ALA A 63 -0.862 14.178 -3.335 1.00 0.00 H new ATOM 0 HA ALA A 63 0.394 16.312 -4.633 1.00 0.00 H new ATOM 0 HB1 ALA A 63 0.492 17.246 -2.322 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -1.095 16.518 -2.666 1.00 0.00 H new ATOM 0 HB3 ALA A 63 0.088 15.642 -1.666 1.00 0.00 H new ATOM 974 N ALA A 64 2.472 14.220 -3.188 1.00 0.00 N ATOM 975 CA ALA A 64 3.872 13.780 -3.082 1.00 0.00 C ATOM 976 C ALA A 64 4.415 13.282 -4.440 1.00 0.00 C ATOM 977 O ALA A 64 5.623 13.093 -4.594 1.00 0.00 O ATOM 978 CB ALA A 64 3.990 12.677 -2.018 1.00 0.00 C ATOM 0 H ALA A 64 1.812 13.501 -2.891 1.00 0.00 H new ATOM 0 HA ALA A 64 4.477 14.636 -2.783 1.00 0.00 H new ATOM 0 HB1 ALA A 64 5.028 12.354 -1.943 1.00 0.00 H new ATOM 0 HB2 ALA A 64 3.660 13.064 -1.054 1.00 0.00 H new ATOM 0 HB3 ALA A 64 3.366 11.830 -2.302 1.00 0.00 H new ATOM 984 N GLY A 65 3.517 13.080 -5.423 1.00 0.00 N ATOM 985 CA GLY A 65 3.830 12.683 -6.802 1.00 0.00 C ATOM 986 C GLY A 65 4.052 11.161 -6.928 1.00 0.00 C ATOM 987 O GLY A 65 4.917 10.718 -7.685 1.00 0.00 O ATOM 0 H GLY A 65 2.515 13.194 -5.268 1.00 0.00 H new ATOM 0 HA2 GLY A 65 3.016 12.987 -7.460 1.00 0.00 H new ATOM 0 HA3 GLY A 65 4.724 13.209 -7.137 1.00 0.00 H new ATOM 991 N PHE A 66 3.273 10.363 -6.173 1.00 0.00 N ATOM 992 CA PHE A 66 3.341 8.896 -6.121 1.00 0.00 C ATOM 993 C PHE A 66 2.180 8.263 -6.920 1.00 0.00 C ATOM 994 O PHE A 66 1.305 8.976 -7.414 1.00 0.00 O ATOM 995 CB PHE A 66 3.303 8.415 -4.657 1.00 0.00 C ATOM 996 CG PHE A 66 4.495 8.821 -3.799 1.00 0.00 C ATOM 997 CD1 PHE A 66 5.471 9.708 -4.310 1.00 0.00 C ATOM 998 CD2 PHE A 66 4.648 8.290 -2.499 1.00 0.00 C ATOM 999 CE1 PHE A 66 6.579 10.077 -3.518 1.00 0.00 C ATOM 1000 CE2 PHE A 66 5.761 8.654 -1.710 1.00 0.00 C ATOM 1001 CZ PHE A 66 6.713 9.567 -2.209 1.00 0.00 C ATOM 0 H PHE A 66 2.551 10.741 -5.559 1.00 0.00 H new ATOM 0 HA PHE A 66 4.280 8.580 -6.575 1.00 0.00 H new ATOM 0 HB2 PHE A 66 2.395 8.798 -4.191 1.00 0.00 H new ATOM 0 HB3 PHE A 66 3.229 7.328 -4.653 1.00 0.00 H new ATOM 0 HD1 PHE A 66 5.368 10.104 -5.309 1.00 0.00 H new ATOM 0 HD2 PHE A 66 3.912 7.604 -2.107 1.00 0.00 H new ATOM 0 HE1 PHE A 66 7.325 10.750 -3.914 1.00 0.00 H new ATOM 0 HE2 PHE A 66 5.883 8.233 -0.723 1.00 0.00 H new ATOM 0 HZ PHE A 66 7.543 9.875 -1.591 1.00 0.00 H new ATOM 1011 N ARG A 67 2.177 6.922 -7.045 1.00 0.00 N ATOM 1012 CA ARG A 67 1.114 6.118 -7.667 1.00 0.00 C ATOM 1013 C ARG A 67 0.492 5.124 -6.655 1.00 0.00 C ATOM 1014 O ARG A 67 1.187 4.704 -5.727 1.00 0.00 O ATOM 1015 CB ARG A 67 1.698 5.361 -8.882 1.00 0.00 C ATOM 1016 CG ARG A 67 2.027 6.300 -10.047 1.00 0.00 C ATOM 1017 CD ARG A 67 1.283 5.967 -11.345 1.00 0.00 C ATOM 1018 NE ARG A 67 1.997 4.897 -12.057 1.00 0.00 N ATOM 1019 CZ ARG A 67 3.148 5.019 -12.738 1.00 0.00 C ATOM 1020 NH1 ARG A 67 3.785 6.197 -12.828 1.00 0.00 N ATOM 1021 NH2 ARG A 67 3.663 3.937 -13.339 1.00 0.00 N ATOM 0 H ARG A 67 2.947 6.349 -6.701 1.00 0.00 H new ATOM 0 HA ARG A 67 0.317 6.784 -7.998 1.00 0.00 H new ATOM 0 HB2 ARG A 67 2.601 4.832 -8.578 1.00 0.00 H new ATOM 0 HB3 ARG A 67 0.984 4.608 -9.216 1.00 0.00 H new ATOM 0 HG2 ARG A 67 1.787 7.322 -9.755 1.00 0.00 H new ATOM 0 HG3 ARG A 67 3.100 6.266 -10.236 1.00 0.00 H new ATOM 0 HD2 ARG A 67 0.263 5.653 -11.122 1.00 0.00 H new ATOM 0 HD3 ARG A 67 1.213 6.854 -11.975 1.00 0.00 H new ATOM 0 HE ARG A 67 1.576 3.968 -12.031 1.00 0.00 H new ATOM 0 HH11 ARG A 67 3.396 7.023 -12.374 1.00 0.00 H new ATOM 0 HH12 ARG A 67 4.658 6.266 -13.351 1.00 0.00 H new ATOM 0 HH21 ARG A 67 3.181 3.040 -13.275 1.00 0.00 H new ATOM 0 HH22 ARG A 67 4.536 4.011 -13.861 1.00 0.00 H new ATOM 1035 N PRO A 68 -0.808 4.759 -6.777 1.00 0.00 N ATOM 1036 CA PRO A 68 -1.470 3.744 -5.940 1.00 0.00 C ATOM 1037 C PRO A 68 -0.902 2.311 -6.066 1.00 0.00 C ATOM 1038 O PRO A 68 -0.831 1.756 -7.163 1.00 0.00 O ATOM 1039 CB PRO A 68 -2.962 3.794 -6.319 1.00 0.00 C ATOM 1040 CG PRO A 68 -2.957 4.360 -7.741 1.00 0.00 C ATOM 1041 CD PRO A 68 -1.785 5.332 -7.695 1.00 0.00 C ATOM 0 HA PRO A 68 -1.292 3.984 -4.892 1.00 0.00 H new ATOM 0 HB2 PRO A 68 -3.417 2.804 -6.284 1.00 0.00 H new ATOM 0 HB3 PRO A 68 -3.527 4.429 -5.637 1.00 0.00 H new ATOM 0 HG2 PRO A 68 -2.811 3.581 -8.489 1.00 0.00 H new ATOM 0 HG3 PRO A 68 -3.894 4.862 -7.983 1.00 0.00 H new ATOM 0 HD2 PRO A 68 -1.353 5.466 -8.687 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -2.109 6.315 -7.353 1.00 0.00 H new ATOM 1049 N CYS A 69 -0.516 1.714 -4.923 1.00 0.00 N ATOM 1050 CA CYS A 69 0.069 0.373 -4.768 1.00 0.00 C ATOM 1051 C CYS A 69 -0.859 -0.704 -5.368 1.00 0.00 C ATOM 1052 O CYS A 69 -2.081 -0.623 -5.204 1.00 0.00 O ATOM 1053 CB CYS A 69 0.361 0.152 -3.260 1.00 0.00 C ATOM 1054 SG CYS A 69 0.942 -1.519 -2.834 1.00 0.00 S ATOM 0 H CYS A 69 -0.612 2.189 -4.025 1.00 0.00 H new ATOM 0 HA CYS A 69 1.006 0.291 -5.320 1.00 0.00 H new ATOM 0 HB2 CYS A 69 1.111 0.875 -2.939 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -0.546 0.362 -2.694 1.00 0.00 H new ATOM 0 HG CYS A 69 1.545 -1.488 -1.683 1.00 0.00 H new ATOM 1059 N LYS A 70 -0.297 -1.724 -6.047 1.00 0.00 N ATOM 1060 CA LYS A 70 -1.010 -2.715 -6.868 1.00 0.00 C ATOM 1061 C LYS A 70 -1.876 -3.660 -6.001 1.00 0.00 C ATOM 1062 O LYS A 70 -2.545 -4.545 -6.542 1.00 0.00 O ATOM 1063 CB LYS A 70 0.012 -3.510 -7.710 1.00 0.00 C ATOM 1064 CG LYS A 70 -0.646 -4.305 -8.851 1.00 0.00 C ATOM 1065 CD LYS A 70 0.341 -4.641 -9.978 1.00 0.00 C ATOM 1066 CE LYS A 70 0.269 -3.566 -11.074 1.00 0.00 C ATOM 1067 NZ LYS A 70 0.547 -4.121 -12.410 1.00 0.00 N ATOM 0 H LYS A 70 0.710 -1.884 -6.036 1.00 0.00 H new ATOM 0 HA LYS A 70 -1.693 -2.189 -7.535 1.00 0.00 H new ATOM 0 HB2 LYS A 70 0.745 -2.821 -8.129 1.00 0.00 H new ATOM 0 HB3 LYS A 70 0.555 -4.197 -7.061 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -1.065 -5.229 -8.452 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -1.476 -3.729 -9.259 1.00 0.00 H new ATOM 0 HD2 LYS A 70 1.354 -4.700 -9.580 1.00 0.00 H new ATOM 0 HD3 LYS A 70 0.106 -5.619 -10.399 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -0.721 -3.110 -11.070 1.00 0.00 H new ATOM 0 HE3 LYS A 70 0.986 -2.775 -10.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 0.488 -3.363 -13.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 1.501 -4.534 -12.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -0.152 -4.858 -12.632 1.00 0.00 H new ATOM 1081 N ARG A 71 -1.850 -3.497 -4.665 1.00 0.00 N ATOM 1082 CA ARG A 71 -2.455 -4.368 -3.643 1.00 0.00 C ATOM 1083 C ARG A 71 -3.430 -3.593 -2.728 1.00 0.00 C ATOM 1084 O ARG A 71 -4.460 -4.119 -2.305 1.00 0.00 O ATOM 1085 CB ARG A 71 -1.313 -5.002 -2.814 1.00 0.00 C ATOM 1086 CG ARG A 71 -1.455 -6.519 -2.633 1.00 0.00 C ATOM 1087 CD ARG A 71 -0.146 -7.252 -2.963 1.00 0.00 C ATOM 1088 NE ARG A 71 0.244 -7.027 -4.363 1.00 0.00 N ATOM 1089 CZ ARG A 71 1.497 -7.078 -4.851 1.00 0.00 C ATOM 1090 NH1 ARG A 71 2.547 -7.344 -4.058 1.00 0.00 N ATOM 1091 NH2 ARG A 71 1.702 -6.862 -6.158 1.00 0.00 N ATOM 0 H ARG A 71 -1.374 -2.699 -4.244 1.00 0.00 H new ATOM 0 HA ARG A 71 -3.043 -5.143 -4.135 1.00 0.00 H new ATOM 0 HB2 ARG A 71 -0.361 -4.790 -3.301 1.00 0.00 H new ATOM 0 HB3 ARG A 71 -1.282 -4.529 -1.833 1.00 0.00 H new ATOM 0 HG2 ARG A 71 -1.746 -6.738 -1.606 1.00 0.00 H new ATOM 0 HG3 ARG A 71 -2.253 -6.890 -3.277 1.00 0.00 H new ATOM 0 HD2 ARG A 71 0.647 -6.905 -2.300 1.00 0.00 H new ATOM 0 HD3 ARG A 71 -0.267 -8.320 -2.782 1.00 0.00 H new ATOM 0 HE ARG A 71 -0.503 -6.813 -5.024 1.00 0.00 H new ATOM 0 HH11 ARG A 71 2.404 -7.513 -3.062 1.00 0.00 H new ATOM 0 HH12 ARG A 71 3.488 -7.377 -4.451 1.00 0.00 H new ATOM 0 HH21 ARG A 71 0.912 -6.661 -6.772 1.00 0.00 H new ATOM 0 HH22 ARG A 71 2.648 -6.898 -6.539 1.00 0.00 H new ATOM 1105 N CYS A 72 -3.073 -2.336 -2.393 1.00 0.00 N ATOM 1106 CA CYS A 72 -3.597 -1.525 -1.284 1.00 0.00 C ATOM 1107 C CYS A 72 -4.738 -0.599 -1.751 1.00 0.00 C ATOM 1108 O CYS A 72 -5.821 -0.600 -1.164 1.00 0.00 O ATOM 1109 CB CYS A 72 -2.426 -0.724 -0.672 1.00 0.00 C ATOM 1110 SG CYS A 72 -1.428 -1.748 0.454 1.00 0.00 S ATOM 0 H CYS A 72 -2.365 -1.831 -2.927 1.00 0.00 H new ATOM 0 HA CYS A 72 -4.027 -2.177 -0.524 1.00 0.00 H new ATOM 0 HB2 CYS A 72 -1.793 -0.337 -1.470 1.00 0.00 H new ATOM 0 HB3 CYS A 72 -2.818 0.137 -0.130 1.00 0.00 H new ATOM 0 HG CYS A 72 -0.220 -1.856 -0.014 1.00 0.00 H new ATOM 1115 N GLN A 73 -4.478 0.218 -2.792 1.00 0.00 N ATOM 1116 CA GLN A 73 -5.249 1.425 -3.131 1.00 0.00 C ATOM 1117 C GLN A 73 -6.467 1.081 -4.024 1.00 0.00 C ATOM 1118 O GLN A 73 -7.601 1.373 -3.616 1.00 0.00 O ATOM 1119 CB GLN A 73 -4.287 2.407 -3.833 1.00 0.00 C ATOM 1120 CG GLN A 73 -4.223 3.802 -3.168 1.00 0.00 C ATOM 1121 CD GLN A 73 -5.577 4.516 -3.057 1.00 0.00 C ATOM 1122 OE1 GLN A 73 -6.406 4.121 -2.240 1.00 0.00 O ATOM 1123 NE2 GLN A 73 -5.826 5.554 -3.864 1.00 0.00 N ATOM 0 H GLN A 73 -3.705 0.049 -3.435 1.00 0.00 H new ATOM 0 HA GLN A 73 -5.655 1.882 -2.229 1.00 0.00 H new ATOM 0 HB2 GLN A 73 -3.287 1.975 -3.845 1.00 0.00 H new ATOM 0 HB3 GLN A 73 -4.596 2.524 -4.872 1.00 0.00 H new ATOM 0 HG2 GLN A 73 -3.800 3.696 -2.169 1.00 0.00 H new ATOM 0 HG3 GLN A 73 -3.540 4.432 -3.738 1.00 0.00 H new ATOM 0 HE21 GLN A 73 -5.120 5.861 -4.533 1.00 0.00 H new ATOM 0 HE22 GLN A 73 -6.722 6.038 -3.810 1.00 0.00 H new