USER MOD reduce.3.24.130724 H: found=0, std=0, add=491, rem=0, adj=12 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 -149:sc= -0.95 USER MOD Set 1.2: A 42 CYS SG : rot 66:sc= 0.943 USER MOD Set 1.3: A 69 CYS SG : rot 167:sc= -0.285 USER MOD Set 1.4: A 72 CYS SG : rot -150:sc= -0.792 USER MOD Set 2.1: A 11 GLN : amide:sc= -0.527 K(o=-1,f=-9.1!) USER MOD Set 2.2: A 14 GLN : amide:sc= -0.508 X(o=-1,f=-0.71) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -0.878 X(o=-0.88,f=-0.51) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 160:sc= -0.144 USER MOD Single : A 41 SER OG : rot 54:sc= 0.509 USER MOD Single : A 46 HIS : no HD1:sc= -0.977 K(o=-0.98,f=-2.7!) USER MOD Single : A 51 ASN : amide:sc= -0.704 K(o=-0.7,f=-0.11) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot -141:sc= 0.0753 USER MOD Single : A 57 ASN : amide:sc= -2.73! C(o=-2.7!,f=-8.7!) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 70 LYS NZ :NH3+ -143:sc= -0.473 (180deg=-2.28!) USER MOD Single : A 73 GLN : amide:sc= -0.857 X(o=-0.86,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 131 N ASP A 9 -3.105 4.607 14.691 1.00 0.00 N ATOM 132 CA ASP A 9 -2.668 5.324 13.485 1.00 0.00 C ATOM 133 C ASP A 9 -1.129 5.427 13.416 1.00 0.00 C ATOM 134 O ASP A 9 -0.560 5.474 12.323 1.00 0.00 O ATOM 135 CB ASP A 9 -3.324 6.720 13.447 1.00 0.00 C ATOM 136 CG ASP A 9 -3.323 7.423 14.811 1.00 0.00 C ATOM 137 OD1 ASP A 9 -2.223 7.553 15.393 1.00 0.00 O ATOM 138 OD2 ASP A 9 -4.424 7.816 15.254 1.00 0.00 O ATOM 0 HA ASP A 9 -2.988 4.760 12.609 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -2.798 7.343 12.724 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -4.351 6.623 13.096 1.00 0.00 H new ATOM 143 N ASP A 10 -0.457 5.435 14.583 1.00 0.00 N ATOM 144 CA ASP A 10 0.984 5.176 14.728 1.00 0.00 C ATOM 145 C ASP A 10 1.441 4.047 13.781 1.00 0.00 C ATOM 146 O ASP A 10 2.114 4.300 12.776 1.00 0.00 O ATOM 147 CB ASP A 10 1.296 4.846 16.205 1.00 0.00 C ATOM 148 CG ASP A 10 1.960 6.003 16.960 1.00 0.00 C ATOM 149 OD1 ASP A 10 1.542 7.157 16.722 1.00 0.00 O ATOM 150 OD2 ASP A 10 2.879 5.717 17.759 1.00 0.00 O ATOM 0 H ASP A 10 -0.916 5.627 15.473 1.00 0.00 H new ATOM 0 HA ASP A 10 1.542 6.068 14.446 1.00 0.00 H new ATOM 0 HB2 ASP A 10 0.370 4.575 16.712 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.949 3.974 16.245 1.00 0.00 H new ATOM 155 N GLN A 11 1.061 2.791 14.088 1.00 0.00 N ATOM 156 CA GLN A 11 1.626 1.579 13.478 1.00 0.00 C ATOM 157 C GLN A 11 0.968 1.290 12.113 1.00 0.00 C ATOM 158 O GLN A 11 1.603 0.711 11.230 1.00 0.00 O ATOM 159 CB GLN A 11 1.445 0.390 14.448 1.00 0.00 C ATOM 160 CG GLN A 11 2.692 -0.508 14.555 1.00 0.00 C ATOM 161 CD GLN A 11 3.421 -0.440 15.905 1.00 0.00 C ATOM 162 OE1 GLN A 11 4.238 0.455 16.115 1.00 0.00 O ATOM 163 NE2 GLN A 11 3.152 -1.374 16.823 1.00 0.00 N ATOM 0 H GLN A 11 0.339 2.591 14.780 1.00 0.00 H new ATOM 0 HA GLN A 11 2.690 1.731 13.297 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.196 0.773 15.438 1.00 0.00 H new ATOM 0 HB3 GLN A 11 0.599 -0.213 14.118 1.00 0.00 H new ATOM 0 HG2 GLN A 11 2.396 -1.540 14.370 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.391 -0.230 13.766 1.00 0.00 H new ATOM 0 HE21 GLN A 11 2.470 -2.105 16.622 1.00 0.00 H new ATOM 0 HE22 GLN A 11 3.629 -1.356 17.724 1.00 0.00 H new ATOM 172 N ARG A 12 -0.295 1.716 11.927 1.00 0.00 N ATOM 173 CA ARG A 12 -0.936 1.901 10.618 1.00 0.00 C ATOM 174 C ARG A 12 0.050 2.513 9.605 1.00 0.00 C ATOM 175 O ARG A 12 0.341 1.956 8.547 1.00 0.00 O ATOM 176 CB ARG A 12 -2.186 2.798 10.793 1.00 0.00 C ATOM 177 CG ARG A 12 -3.399 1.967 11.234 1.00 0.00 C ATOM 178 CD ARG A 12 -4.496 2.751 11.956 1.00 0.00 C ATOM 179 NE ARG A 12 -5.126 3.756 11.090 1.00 0.00 N ATOM 180 CZ ARG A 12 -5.769 4.863 11.510 1.00 0.00 C ATOM 181 NH1 ARG A 12 -5.757 5.227 12.802 1.00 0.00 N ATOM 182 NH2 ARG A 12 -6.437 5.613 10.623 1.00 0.00 N ATOM 0 H ARG A 12 -0.912 1.946 12.706 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.242 0.932 10.224 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.982 3.572 11.533 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.409 3.305 9.854 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.833 1.492 10.354 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.053 1.168 11.890 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.256 2.059 12.318 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.072 3.243 12.831 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.072 3.603 10.083 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.255 4.662 13.486 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.250 6.069 13.099 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.456 5.344 9.639 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -6.927 6.453 10.932 1.00 0.00 H new ATOM 196 N TRP A 13 0.603 3.698 9.977 1.00 0.00 N ATOM 197 CA TRP A 13 1.617 4.400 9.183 1.00 0.00 C ATOM 198 C TRP A 13 3.015 3.768 9.340 1.00 0.00 C ATOM 199 O TRP A 13 3.895 4.032 8.508 1.00 0.00 O ATOM 200 CB TRP A 13 1.662 5.905 9.539 1.00 0.00 C ATOM 201 CG TRP A 13 2.343 6.748 8.491 1.00 0.00 C ATOM 202 CD1 TRP A 13 3.469 7.480 8.649 1.00 0.00 C ATOM 203 CD2 TRP A 13 1.979 6.877 7.080 1.00 0.00 C ATOM 204 NE1 TRP A 13 3.847 8.034 7.444 1.00 0.00 N ATOM 205 CE2 TRP A 13 2.969 7.690 6.436 1.00 0.00 C ATOM 206 CE3 TRP A 13 0.916 6.400 6.276 1.00 0.00 C ATOM 207 CZ2 TRP A 13 2.927 7.967 5.058 1.00 0.00 C ATOM 208 CZ3 TRP A 13 0.810 6.761 4.912 1.00 0.00 C ATOM 209 CH2 TRP A 13 1.822 7.527 4.299 1.00 0.00 C ATOM 0 H TRP A 13 0.351 4.184 10.838 1.00 0.00 H new ATOM 0 HA TRP A 13 1.325 4.299 8.138 1.00 0.00 H new ATOM 0 HB2 TRP A 13 0.644 6.268 9.681 1.00 0.00 H new ATOM 0 HB3 TRP A 13 2.181 6.031 10.489 1.00 0.00 H new ATOM 0 HD1 TRP A 13 3.996 7.612 9.583 1.00 0.00 H new ATOM 0 HE1 TRP A 13 4.670 8.623 7.314 1.00 0.00 H new ATOM 0 HE3 TRP A 13 0.173 5.749 6.712 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 3.732 8.511 4.586 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -0.050 6.448 4.338 1.00 0.00 H new ATOM 0 HH2 TRP A 13 1.752 7.777 3.251 1.00 0.00 H new ATOM 220 N GLN A 14 3.243 2.931 10.378 1.00 0.00 N ATOM 221 CA GLN A 14 4.489 2.150 10.533 1.00 0.00 C ATOM 222 C GLN A 14 4.580 1.063 9.440 1.00 0.00 C ATOM 223 O GLN A 14 5.555 1.019 8.690 1.00 0.00 O ATOM 224 CB GLN A 14 4.563 1.540 11.949 1.00 0.00 C ATOM 225 CG GLN A 14 5.822 1.958 12.736 1.00 0.00 C ATOM 226 CD GLN A 14 5.584 2.302 14.215 1.00 0.00 C ATOM 227 OE1 GLN A 14 4.633 3.016 14.528 1.00 0.00 O ATOM 228 NE2 GLN A 14 6.430 1.822 15.132 1.00 0.00 N ATOM 0 H GLN A 14 2.570 2.779 11.129 1.00 0.00 H new ATOM 0 HA GLN A 14 5.345 2.814 10.411 1.00 0.00 H new ATOM 0 HB2 GLN A 14 3.678 1.838 12.511 1.00 0.00 H new ATOM 0 HB3 GLN A 14 4.539 0.453 11.869 1.00 0.00 H new ATOM 0 HG2 GLN A 14 6.551 1.150 12.680 1.00 0.00 H new ATOM 0 HG3 GLN A 14 6.267 2.823 12.245 1.00 0.00 H new ATOM 0 HE21 GLN A 14 7.211 1.232 14.846 1.00 0.00 H new ATOM 0 HE22 GLN A 14 6.294 2.046 16.118 1.00 0.00 H new ATOM 237 N SER A 15 3.542 0.211 9.337 1.00 0.00 N ATOM 238 CA SER A 15 3.255 -0.636 8.167 1.00 0.00 C ATOM 239 C SER A 15 3.528 0.109 6.833 1.00 0.00 C ATOM 240 O SER A 15 4.294 -0.358 5.991 1.00 0.00 O ATOM 241 CB SER A 15 1.810 -1.163 8.232 1.00 0.00 C ATOM 242 OG SER A 15 1.732 -2.528 7.870 1.00 0.00 O ATOM 0 H SER A 15 2.862 0.091 10.087 1.00 0.00 H new ATOM 0 HA SER A 15 3.934 -1.488 8.194 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.420 -1.032 9.241 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.178 -0.574 7.567 1.00 0.00 H new ATOM 0 HG SER A 15 0.801 -2.828 7.925 1.00 0.00 H new ATOM 248 N VAL A 16 2.887 1.293 6.686 1.00 0.00 N ATOM 249 CA VAL A 16 2.822 2.063 5.437 1.00 0.00 C ATOM 250 C VAL A 16 4.132 2.851 5.207 1.00 0.00 C ATOM 251 O VAL A 16 4.446 3.193 4.059 1.00 0.00 O ATOM 252 CB VAL A 16 1.597 3.015 5.455 1.00 0.00 C ATOM 253 CG1 VAL A 16 1.670 4.068 4.333 1.00 0.00 C ATOM 254 CG2 VAL A 16 0.263 2.260 5.304 1.00 0.00 C ATOM 0 H VAL A 16 2.391 1.743 7.455 1.00 0.00 H new ATOM 0 HA VAL A 16 2.703 1.366 4.607 1.00 0.00 H new ATOM 0 HB VAL A 16 1.631 3.503 6.429 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.793 4.714 4.382 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.571 4.669 4.456 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.698 3.567 3.365 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.562 2.972 5.323 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.255 1.721 4.357 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.150 1.552 6.125 1.00 0.00 H new ATOM 264 N LEU A 17 4.892 3.160 6.275 1.00 0.00 N ATOM 265 CA LEU A 17 6.236 3.753 6.216 1.00 0.00 C ATOM 266 C LEU A 17 7.290 2.683 5.853 1.00 0.00 C ATOM 267 O LEU A 17 8.214 2.944 5.083 1.00 0.00 O ATOM 268 CB LEU A 17 6.599 4.397 7.571 1.00 0.00 C ATOM 269 CG LEU A 17 6.159 5.867 7.741 1.00 0.00 C ATOM 270 CD1 LEU A 17 6.675 6.398 9.087 1.00 0.00 C ATOM 271 CD2 LEU A 17 6.686 6.766 6.610 1.00 0.00 C ATOM 0 H LEU A 17 4.575 2.998 7.231 1.00 0.00 H new ATOM 0 HA LEU A 17 6.232 4.521 5.443 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.149 3.806 8.368 1.00 0.00 H new ATOM 0 HB3 LEU A 17 7.679 4.341 7.704 1.00 0.00 H new ATOM 0 HG LEU A 17 5.070 5.892 7.706 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.366 7.436 9.211 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.262 5.797 9.897 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.763 6.338 9.109 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.351 7.790 6.773 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.776 6.738 6.601 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.306 6.408 5.653 1.00 0.00 H new ATOM 283 N ALA A 18 7.122 1.466 6.412 1.00 0.00 N ATOM 284 CA ALA A 18 7.887 0.254 6.090 1.00 0.00 C ATOM 285 C ALA A 18 7.749 -0.096 4.589 1.00 0.00 C ATOM 286 O ALA A 18 8.573 -0.832 4.046 1.00 0.00 O ATOM 287 CB ALA A 18 7.411 -0.918 6.964 1.00 0.00 C ATOM 0 H ALA A 18 6.418 1.300 7.131 1.00 0.00 H new ATOM 0 HA ALA A 18 8.940 0.441 6.299 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.984 -1.812 6.718 1.00 0.00 H new ATOM 0 HB2 ALA A 18 7.558 -0.671 8.015 1.00 0.00 H new ATOM 0 HB3 ALA A 18 6.353 -1.103 6.779 1.00 0.00 H new ATOM 293 N ARG A 19 6.686 0.430 3.947 1.00 0.00 N ATOM 294 CA ARG A 19 6.288 0.145 2.562 1.00 0.00 C ATOM 295 C ARG A 19 5.942 -1.354 2.387 1.00 0.00 C ATOM 296 O ARG A 19 5.979 -1.881 1.275 1.00 0.00 O ATOM 297 CB ARG A 19 7.382 0.621 1.583 1.00 0.00 C ATOM 298 CG ARG A 19 8.476 -0.419 1.294 1.00 0.00 C ATOM 299 CD ARG A 19 8.559 -0.722 -0.210 1.00 0.00 C ATOM 300 NE ARG A 19 9.922 -1.103 -0.609 1.00 0.00 N ATOM 301 CZ ARG A 19 10.323 -1.383 -1.864 1.00 0.00 C ATOM 302 NH1 ARG A 19 9.468 -1.337 -2.898 1.00 0.00 N ATOM 303 NH2 ARG A 19 11.602 -1.716 -2.088 1.00 0.00 N ATOM 0 H ARG A 19 6.058 1.092 4.403 1.00 0.00 H new ATOM 0 HA ARG A 19 5.382 0.703 2.328 1.00 0.00 H new ATOM 0 HB2 ARG A 19 6.911 0.905 0.642 1.00 0.00 H new ATOM 0 HB3 ARG A 19 7.850 1.518 1.989 1.00 0.00 H new ATOM 0 HG2 ARG A 19 9.438 -0.049 1.648 1.00 0.00 H new ATOM 0 HG3 ARG A 19 8.265 -1.337 1.843 1.00 0.00 H new ATOM 0 HD2 ARG A 19 7.868 -1.527 -0.459 1.00 0.00 H new ATOM 0 HD3 ARG A 19 8.245 0.154 -0.777 1.00 0.00 H new ATOM 0 HE ARG A 19 10.625 -1.160 0.128 1.00 0.00 H new ATOM 0 HH11 ARG A 19 8.492 -1.086 -2.742 1.00 0.00 H new ATOM 0 HH12 ARG A 19 9.795 -1.553 -3.840 1.00 0.00 H new ATOM 0 HH21 ARG A 19 12.262 -1.756 -1.311 1.00 0.00 H new ATOM 0 HH22 ARG A 19 11.915 -1.930 -3.035 1.00 0.00 H new ATOM 317 N ASP A 20 5.612 -2.023 3.511 1.00 0.00 N ATOM 318 CA ASP A 20 5.438 -3.476 3.638 1.00 0.00 C ATOM 319 C ASP A 20 4.435 -4.004 2.582 1.00 0.00 C ATOM 320 O ASP A 20 3.229 -3.975 2.835 1.00 0.00 O ATOM 321 CB ASP A 20 4.975 -3.807 5.075 1.00 0.00 C ATOM 322 CG ASP A 20 4.747 -5.304 5.312 1.00 0.00 C ATOM 323 OD1 ASP A 20 5.439 -6.105 4.644 1.00 0.00 O ATOM 324 OD2 ASP A 20 3.885 -5.625 6.160 1.00 0.00 O ATOM 0 H ASP A 20 5.453 -1.537 4.394 1.00 0.00 H new ATOM 0 HA ASP A 20 6.389 -3.975 3.452 1.00 0.00 H new ATOM 0 HB2 ASP A 20 5.721 -3.444 5.782 1.00 0.00 H new ATOM 0 HB3 ASP A 20 4.050 -3.269 5.284 1.00 0.00 H new ATOM 329 N PRO A 21 4.894 -4.518 1.414 1.00 0.00 N ATOM 330 CA PRO A 21 4.037 -4.861 0.266 1.00 0.00 C ATOM 331 C PRO A 21 2.999 -5.958 0.596 1.00 0.00 C ATOM 332 O PRO A 21 2.066 -6.181 -0.177 1.00 0.00 O ATOM 333 CB PRO A 21 4.983 -5.312 -0.859 1.00 0.00 C ATOM 334 CG PRO A 21 6.336 -4.725 -0.466 1.00 0.00 C ATOM 335 CD PRO A 21 6.287 -4.766 1.062 1.00 0.00 C ATOM 0 HA PRO A 21 3.445 -3.994 -0.028 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.026 -6.399 -0.932 1.00 0.00 H new ATOM 0 HB3 PRO A 21 4.654 -4.940 -1.829 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.164 -5.314 -0.861 1.00 0.00 H new ATOM 0 HG3 PRO A 21 6.461 -3.709 -0.840 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.621 -5.732 1.440 1.00 0.00 H new ATOM 0 HD3 PRO A 21 6.942 -4.011 1.496 1.00 0.00 H new ATOM 343 N ASN A 22 3.177 -6.652 1.737 1.00 0.00 N ATOM 344 CA ASN A 22 2.496 -7.897 2.123 1.00 0.00 C ATOM 345 C ASN A 22 1.231 -7.616 2.962 1.00 0.00 C ATOM 346 O ASN A 22 0.631 -8.550 3.507 1.00 0.00 O ATOM 347 CB ASN A 22 3.474 -8.788 2.921 1.00 0.00 C ATOM 348 CG ASN A 22 2.892 -10.152 3.309 1.00 0.00 C ATOM 349 OD1 ASN A 22 3.130 -10.643 4.412 1.00 0.00 O ATOM 350 ND2 ASN A 22 2.122 -10.771 2.409 1.00 0.00 N ATOM 0 H ASN A 22 3.836 -6.340 2.450 1.00 0.00 H new ATOM 0 HA ASN A 22 2.181 -8.411 1.215 1.00 0.00 H new ATOM 0 HB2 ASN A 22 4.375 -8.943 2.328 1.00 0.00 H new ATOM 0 HB3 ASN A 22 3.775 -8.261 3.826 1.00 0.00 H new ATOM 0 HD21 ASN A 22 1.711 -11.679 2.627 1.00 0.00 H new ATOM 0 HD22 ASN A 22 1.945 -10.336 1.504 1.00 0.00 H new ATOM 357 N ALA A 23 0.804 -6.342 3.059 1.00 0.00 N ATOM 358 CA ALA A 23 -0.444 -5.906 3.704 1.00 0.00 C ATOM 359 C ALA A 23 -1.492 -5.478 2.653 1.00 0.00 C ATOM 360 O ALA A 23 -2.403 -4.708 2.963 1.00 0.00 O ATOM 361 CB ALA A 23 -0.149 -4.758 4.682 1.00 0.00 C ATOM 0 H ALA A 23 1.339 -5.563 2.676 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.861 -6.745 4.260 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.076 -4.438 5.158 1.00 0.00 H new ATOM 0 HB2 ALA A 23 0.551 -5.100 5.444 1.00 0.00 H new ATOM 0 HB3 ALA A 23 0.288 -3.920 4.139 1.00 0.00 H new ATOM 367 N ASP A 24 -1.370 -6.002 1.419 1.00 0.00 N ATOM 368 CA ASP A 24 -2.420 -6.019 0.390 1.00 0.00 C ATOM 369 C ASP A 24 -3.519 -7.048 0.732 1.00 0.00 C ATOM 370 O ASP A 24 -3.237 -8.242 0.850 1.00 0.00 O ATOM 371 CB ASP A 24 -1.776 -6.310 -0.985 1.00 0.00 C ATOM 372 CG ASP A 24 -2.631 -7.218 -1.877 1.00 0.00 C ATOM 373 OD1 ASP A 24 -3.681 -6.731 -2.350 1.00 0.00 O ATOM 374 OD2 ASP A 24 -2.226 -8.386 -2.065 1.00 0.00 O ATOM 0 H ASP A 24 -0.505 -6.440 1.102 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.905 -5.043 0.353 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -1.599 -5.367 -1.502 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -0.803 -6.776 -0.831 1.00 0.00 H new ATOM 379 N GLY A 25 -4.769 -6.578 0.908 1.00 0.00 N ATOM 380 CA GLY A 25 -5.888 -7.324 1.499 1.00 0.00 C ATOM 381 C GLY A 25 -6.184 -6.876 2.946 1.00 0.00 C ATOM 382 O GLY A 25 -7.345 -6.845 3.361 1.00 0.00 O ATOM 0 H GLY A 25 -5.033 -5.633 0.631 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -6.779 -7.185 0.887 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.658 -8.389 1.490 1.00 0.00 H new ATOM 386 N GLU A 26 -5.132 -6.528 3.712 1.00 0.00 N ATOM 387 CA GLU A 26 -5.185 -6.210 5.148 1.00 0.00 C ATOM 388 C GLU A 26 -5.879 -4.849 5.376 1.00 0.00 C ATOM 389 O GLU A 26 -6.673 -4.695 6.304 1.00 0.00 O ATOM 390 CB GLU A 26 -3.759 -6.218 5.740 1.00 0.00 C ATOM 391 CG GLU A 26 -3.759 -6.144 7.279 1.00 0.00 C ATOM 392 CD GLU A 26 -4.956 -6.835 7.942 1.00 0.00 C ATOM 393 OE1 GLU A 26 -4.990 -8.084 7.868 1.00 0.00 O ATOM 394 OE2 GLU A 26 -5.814 -6.124 8.511 1.00 0.00 O ATOM 0 H GLU A 26 -4.188 -6.459 3.332 1.00 0.00 H new ATOM 0 HA GLU A 26 -5.773 -6.971 5.661 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.242 -7.124 5.423 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -3.198 -5.374 5.339 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -2.840 -6.596 7.653 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -3.745 -5.097 7.581 1.00 0.00 H new ATOM 401 N PHE A 27 -5.576 -3.861 4.504 1.00 0.00 N ATOM 402 CA PHE A 27 -6.236 -2.550 4.444 1.00 0.00 C ATOM 403 C PHE A 27 -5.912 -1.808 3.126 1.00 0.00 C ATOM 404 O PHE A 27 -5.205 -2.332 2.265 1.00 0.00 O ATOM 405 CB PHE A 27 -5.814 -1.674 5.644 1.00 0.00 C ATOM 406 CG PHE A 27 -4.317 -1.571 5.919 1.00 0.00 C ATOM 407 CD1 PHE A 27 -3.379 -2.292 5.145 1.00 0.00 C ATOM 408 CD2 PHE A 27 -3.853 -0.719 6.950 1.00 0.00 C ATOM 409 CE1 PHE A 27 -1.996 -2.085 5.327 1.00 0.00 C ATOM 410 CE2 PHE A 27 -2.468 -0.522 7.141 1.00 0.00 C ATOM 411 CZ PHE A 27 -1.539 -1.185 6.313 1.00 0.00 C ATOM 0 H PHE A 27 -4.842 -3.964 3.804 1.00 0.00 H new ATOM 0 HA PHE A 27 -7.311 -2.728 4.484 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -6.202 -0.668 5.485 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -6.299 -2.064 6.539 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -3.723 -3.005 4.411 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -4.561 -0.218 7.593 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -1.286 -2.616 4.711 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -2.120 0.137 7.922 1.00 0.00 H new ATOM 0 HZ PHE A 27 -0.481 -1.005 6.433 1.00 0.00 H new ATOM 421 N VAL A 28 -6.416 -0.563 3.000 1.00 0.00 N ATOM 422 CA VAL A 28 -5.944 0.475 2.069 1.00 0.00 C ATOM 423 C VAL A 28 -5.682 1.782 2.849 1.00 0.00 C ATOM 424 O VAL A 28 -6.026 1.872 4.032 1.00 0.00 O ATOM 425 CB VAL A 28 -6.957 0.702 0.914 1.00 0.00 C ATOM 426 CG1 VAL A 28 -7.468 -0.633 0.334 1.00 0.00 C ATOM 427 CG2 VAL A 28 -8.176 1.543 1.337 1.00 0.00 C ATOM 0 H VAL A 28 -7.198 -0.243 3.571 1.00 0.00 H new ATOM 0 HA VAL A 28 -5.012 0.142 1.612 1.00 0.00 H new ATOM 0 HB VAL A 28 -6.401 1.252 0.155 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -8.175 -0.433 -0.472 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -6.627 -1.206 -0.055 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -7.964 -1.204 1.118 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -8.846 1.666 0.486 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -8.704 1.037 2.145 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -7.841 2.522 1.680 1.00 0.00 H new ATOM 437 N PHE A 29 -5.060 2.794 2.207 1.00 0.00 N ATOM 438 CA PHE A 29 -4.902 4.158 2.740 1.00 0.00 C ATOM 439 C PHE A 29 -5.220 5.219 1.661 1.00 0.00 C ATOM 440 O PHE A 29 -5.084 4.959 0.465 1.00 0.00 O ATOM 441 CB PHE A 29 -3.475 4.372 3.286 1.00 0.00 C ATOM 442 CG PHE A 29 -2.379 4.519 2.238 1.00 0.00 C ATOM 443 CD1 PHE A 29 -2.284 5.704 1.473 1.00 0.00 C ATOM 444 CD2 PHE A 29 -1.431 3.486 2.046 1.00 0.00 C ATOM 445 CE1 PHE A 29 -1.205 5.886 0.580 1.00 0.00 C ATOM 446 CE2 PHE A 29 -0.366 3.661 1.138 1.00 0.00 C ATOM 447 CZ PHE A 29 -0.254 4.861 0.404 1.00 0.00 C ATOM 0 H PHE A 29 -4.645 2.679 1.282 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.612 4.275 3.559 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.476 5.265 3.911 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -3.223 3.531 3.932 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -3.038 6.471 1.572 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -1.523 2.561 2.596 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -1.109 6.811 0.032 1.00 0.00 H new ATOM 0 HE2 PHE A 29 0.364 2.876 1.004 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.561 4.994 -0.293 1.00 0.00 H new ATOM 457 N ALA A 30 -5.671 6.412 2.101 1.00 0.00 N ATOM 458 CA ALA A 30 -6.364 7.429 1.298 1.00 0.00 C ATOM 459 C ALA A 30 -5.754 8.831 1.509 1.00 0.00 C ATOM 460 O ALA A 30 -5.957 9.438 2.565 1.00 0.00 O ATOM 461 CB ALA A 30 -7.861 7.440 1.652 1.00 0.00 C ATOM 0 H ALA A 30 -5.554 6.702 3.072 1.00 0.00 H new ATOM 0 HA ALA A 30 -6.242 7.172 0.246 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -8.371 8.196 1.054 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -8.292 6.461 1.443 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -7.983 7.672 2.710 1.00 0.00 H new ATOM 467 N VAL A 31 -5.030 9.360 0.504 1.00 0.00 N ATOM 468 CA VAL A 31 -4.490 10.728 0.476 1.00 0.00 C ATOM 469 C VAL A 31 -5.546 11.701 -0.092 1.00 0.00 C ATOM 470 O VAL A 31 -5.645 11.870 -1.308 1.00 0.00 O ATOM 471 CB VAL A 31 -3.180 10.772 -0.352 1.00 0.00 C ATOM 472 CG1 VAL A 31 -2.567 12.185 -0.388 1.00 0.00 C ATOM 473 CG2 VAL A 31 -2.108 9.810 0.190 1.00 0.00 C ATOM 0 H VAL A 31 -4.799 8.829 -0.335 1.00 0.00 H new ATOM 0 HA VAL A 31 -4.253 11.041 1.493 1.00 0.00 H new ATOM 0 HB VAL A 31 -3.471 10.465 -1.357 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.651 12.169 -0.979 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -3.277 12.878 -0.838 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -2.338 12.508 0.627 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -1.211 9.880 -0.426 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -1.864 10.079 1.218 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -2.488 8.789 0.162 1.00 0.00 H new ATOM 483 N ARG A 32 -6.344 12.329 0.794 1.00 0.00 N ATOM 484 CA ARG A 32 -7.510 13.158 0.457 1.00 0.00 C ATOM 485 C ARG A 32 -7.127 14.299 -0.510 1.00 0.00 C ATOM 486 O ARG A 32 -7.993 14.849 -1.194 1.00 0.00 O ATOM 487 CB ARG A 32 -8.135 13.708 1.755 1.00 0.00 C ATOM 488 CG ARG A 32 -7.080 14.184 2.767 1.00 0.00 C ATOM 489 CD ARG A 32 -7.704 15.039 3.880 1.00 0.00 C ATOM 490 NE ARG A 32 -8.280 14.191 4.934 1.00 0.00 N ATOM 491 CZ ARG A 32 -8.478 14.549 6.216 1.00 0.00 C ATOM 492 NH1 ARG A 32 -8.150 15.773 6.659 1.00 0.00 N ATOM 493 NH2 ARG A 32 -9.014 13.666 7.071 1.00 0.00 N ATOM 0 H ARG A 32 -6.185 12.268 1.800 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.247 12.542 -0.058 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -8.798 14.538 1.511 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.749 12.933 2.214 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -6.583 13.320 3.208 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -6.315 14.763 2.250 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -6.946 15.694 4.309 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -8.479 15.680 3.460 1.00 0.00 H new ATOM 0 HE ARG A 32 -8.555 13.245 4.669 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -7.741 16.454 6.019 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -8.309 16.022 7.635 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -9.268 12.732 6.748 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -9.168 13.928 8.045 1.00 0.00 H new ATOM 507 N THR A 33 -5.832 14.667 -0.553 1.00 0.00 N ATOM 508 CA THR A 33 -5.315 15.907 -1.152 1.00 0.00 C ATOM 509 C THR A 33 -5.086 15.730 -2.669 1.00 0.00 C ATOM 510 O THR A 33 -5.047 16.716 -3.408 1.00 0.00 O ATOM 511 CB THR A 33 -4.013 16.335 -0.431 1.00 0.00 C ATOM 512 OG1 THR A 33 -3.975 17.742 -0.278 1.00 0.00 O ATOM 513 CG2 THR A 33 -2.740 15.905 -1.180 1.00 0.00 C ATOM 0 H THR A 33 -5.093 14.086 -0.157 1.00 0.00 H new ATOM 0 HA THR A 33 -6.055 16.697 -1.025 1.00 0.00 H new ATOM 0 HB THR A 33 -4.029 15.833 0.537 1.00 0.00 H new ATOM 0 HG1 THR A 33 -3.148 17.999 0.181 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.862 16.234 -0.624 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.723 14.819 -1.275 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.732 16.356 -2.172 1.00 0.00 H new ATOM 521 N THR A 34 -4.930 14.474 -3.129 1.00 0.00 N ATOM 522 CA THR A 34 -4.936 14.070 -4.542 1.00 0.00 C ATOM 523 C THR A 34 -6.301 13.465 -4.936 1.00 0.00 C ATOM 524 O THR A 34 -6.643 13.428 -6.120 1.00 0.00 O ATOM 525 CB THR A 34 -3.783 13.072 -4.809 1.00 0.00 C ATOM 526 OG1 THR A 34 -3.765 12.694 -6.173 1.00 0.00 O ATOM 527 CG2 THR A 34 -3.888 11.790 -3.964 1.00 0.00 C ATOM 0 H THR A 34 -4.791 13.684 -2.499 1.00 0.00 H new ATOM 0 HA THR A 34 -4.779 14.953 -5.161 1.00 0.00 H new ATOM 0 HB THR A 34 -2.867 13.593 -4.532 1.00 0.00 H new ATOM 0 HG1 THR A 34 -2.881 12.338 -6.402 1.00 0.00 H new ATOM 0 HG21 THR A 34 -3.051 11.131 -4.197 1.00 0.00 H new ATOM 0 HG22 THR A 34 -3.862 12.049 -2.905 1.00 0.00 H new ATOM 0 HG23 THR A 34 -4.825 11.281 -4.190 1.00 0.00 H new ATOM 535 N GLY A 35 -7.069 12.971 -3.947 1.00 0.00 N ATOM 536 CA GLY A 35 -8.238 12.096 -4.128 1.00 0.00 C ATOM 537 C GLY A 35 -7.843 10.724 -4.710 1.00 0.00 C ATOM 538 O GLY A 35 -8.444 10.258 -5.679 1.00 0.00 O ATOM 0 H GLY A 35 -6.884 13.179 -2.966 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.737 11.954 -3.170 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -8.954 12.580 -4.792 1.00 0.00 H new ATOM 542 N ILE A 36 -6.817 10.082 -4.112 1.00 0.00 N ATOM 543 CA ILE A 36 -6.293 8.758 -4.475 1.00 0.00 C ATOM 544 C ILE A 36 -6.310 7.830 -3.241 1.00 0.00 C ATOM 545 O ILE A 36 -6.233 8.306 -2.106 1.00 0.00 O ATOM 546 CB ILE A 36 -4.858 8.887 -5.057 1.00 0.00 C ATOM 547 CG1 ILE A 36 -4.830 9.656 -6.401 1.00 0.00 C ATOM 548 CG2 ILE A 36 -4.214 7.498 -5.239 1.00 0.00 C ATOM 549 CD1 ILE A 36 -3.452 9.672 -7.078 1.00 0.00 C ATOM 0 H ILE A 36 -6.312 10.495 -3.328 1.00 0.00 H new ATOM 0 HA ILE A 36 -6.929 8.320 -5.244 1.00 0.00 H new ATOM 0 HB ILE A 36 -4.281 9.463 -4.334 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -5.553 9.206 -7.081 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -5.151 10.683 -6.228 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -3.210 7.613 -5.648 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.158 6.994 -4.274 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.819 6.904 -5.924 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -3.512 10.229 -8.013 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -2.728 10.149 -6.418 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -3.136 8.649 -7.284 1.00 0.00 H new ATOM 561 N PHE A 37 -6.390 6.502 -3.466 1.00 0.00 N ATOM 562 CA PHE A 37 -6.153 5.455 -2.463 1.00 0.00 C ATOM 563 C PHE A 37 -5.207 4.359 -3.010 1.00 0.00 C ATOM 564 O PHE A 37 -5.144 4.121 -4.217 1.00 0.00 O ATOM 565 CB PHE A 37 -7.491 4.831 -2.019 1.00 0.00 C ATOM 566 CG PHE A 37 -8.274 4.112 -3.111 1.00 0.00 C ATOM 567 CD1 PHE A 37 -7.748 2.944 -3.707 1.00 0.00 C ATOM 568 CD2 PHE A 37 -9.522 4.614 -3.548 1.00 0.00 C ATOM 569 CE1 PHE A 37 -8.505 2.229 -4.662 1.00 0.00 C ATOM 570 CE2 PHE A 37 -10.275 3.908 -4.512 1.00 0.00 C ATOM 571 CZ PHE A 37 -9.761 2.720 -5.076 1.00 0.00 C ATOM 0 H PHE A 37 -6.629 6.122 -4.382 1.00 0.00 H new ATOM 0 HA PHE A 37 -5.671 5.916 -1.601 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -7.293 4.124 -1.213 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -8.120 5.619 -1.604 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -6.763 2.596 -3.431 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -9.901 5.541 -3.143 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -8.122 1.307 -5.075 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -11.243 4.277 -4.817 1.00 0.00 H new ATOM 0 HZ PHE A 37 -10.329 2.187 -5.824 1.00 0.00 H new ATOM 581 N CYS A 38 -4.459 3.700 -2.104 1.00 0.00 N ATOM 582 CA CYS A 38 -3.313 2.820 -2.357 1.00 0.00 C ATOM 583 C CYS A 38 -3.400 1.537 -1.495 1.00 0.00 C ATOM 584 O CYS A 38 -4.262 1.407 -0.627 1.00 0.00 O ATOM 585 CB CYS A 38 -1.999 3.581 -2.055 1.00 0.00 C ATOM 586 SG CYS A 38 -1.699 4.973 -3.183 1.00 0.00 S ATOM 0 H CYS A 38 -4.658 3.778 -1.107 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.326 2.522 -3.405 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.030 3.953 -1.031 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.162 2.885 -2.117 1.00 0.00 H new ATOM 0 HG CYS A 38 -0.419 5.135 -3.341 1.00 0.00 H new ATOM 591 N ARG A 39 -2.452 0.609 -1.722 1.00 0.00 N ATOM 592 CA ARG A 39 -2.009 -0.452 -0.807 1.00 0.00 C ATOM 593 C ARG A 39 -0.761 0.048 -0.030 1.00 0.00 C ATOM 594 O ARG A 39 -0.012 0.854 -0.608 1.00 0.00 O ATOM 595 CB ARG A 39 -1.686 -1.715 -1.639 1.00 0.00 C ATOM 596 CG ARG A 39 -1.247 -2.928 -0.810 1.00 0.00 C ATOM 597 CD ARG A 39 0.251 -3.229 -0.885 1.00 0.00 C ATOM 598 NE ARG A 39 0.488 -4.340 -1.818 1.00 0.00 N ATOM 599 CZ ARG A 39 0.842 -4.235 -3.111 1.00 0.00 C ATOM 600 NH1 ARG A 39 1.018 -3.038 -3.691 1.00 0.00 N ATOM 601 NH2 ARG A 39 1.023 -5.354 -3.828 1.00 0.00 N ATOM 0 H ARG A 39 -1.945 0.581 -2.606 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.787 -0.701 -0.085 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -2.567 -1.987 -2.219 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.897 -1.473 -2.352 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -1.521 -2.761 0.232 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -1.800 -3.804 -1.148 1.00 0.00 H new ATOM 0 HD2 ARG A 39 0.794 -2.343 -1.215 1.00 0.00 H new ATOM 0 HD3 ARG A 39 0.630 -3.485 0.104 1.00 0.00 H new ATOM 0 HE ARG A 39 0.373 -5.284 -1.448 1.00 0.00 H new ATOM 0 HH11 ARG A 39 0.883 -2.184 -3.150 1.00 0.00 H new ATOM 0 HH12 ARG A 39 1.287 -2.982 -4.673 1.00 0.00 H new ATOM 0 HH21 ARG A 39 0.892 -6.266 -3.391 1.00 0.00 H new ATOM 0 HH22 ARG A 39 1.292 -5.293 -4.810 1.00 0.00 H new ATOM 615 N PRO A 40 -0.520 -0.325 1.245 1.00 0.00 N ATOM 616 CA PRO A 40 0.508 0.262 2.127 1.00 0.00 C ATOM 617 C PRO A 40 1.865 0.579 1.460 1.00 0.00 C ATOM 618 O PRO A 40 2.587 1.472 1.906 1.00 0.00 O ATOM 619 CB PRO A 40 0.679 -0.741 3.288 1.00 0.00 C ATOM 620 CG PRO A 40 -0.038 -2.007 2.819 1.00 0.00 C ATOM 621 CD PRO A 40 -1.174 -1.407 1.977 1.00 0.00 C ATOM 0 HA PRO A 40 0.166 1.245 2.451 1.00 0.00 H new ATOM 0 HB2 PRO A 40 1.732 -0.935 3.491 1.00 0.00 H new ATOM 0 HB3 PRO A 40 0.242 -0.357 4.210 1.00 0.00 H new ATOM 0 HG2 PRO A 40 0.612 -2.655 2.232 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -0.412 -2.601 3.652 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.606 -2.145 1.301 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -1.985 -1.035 2.603 1.00 0.00 H new ATOM 629 N SER A 41 2.221 -0.180 0.408 1.00 0.00 N ATOM 630 CA SER A 41 3.576 -0.353 -0.137 1.00 0.00 C ATOM 631 C SER A 41 4.006 0.808 -1.057 1.00 0.00 C ATOM 632 O SER A 41 5.000 0.679 -1.787 1.00 0.00 O ATOM 633 CB SER A 41 3.651 -1.712 -0.871 1.00 0.00 C ATOM 634 OG SER A 41 3.720 -1.576 -2.276 1.00 0.00 O ATOM 0 H SER A 41 1.530 -0.719 -0.113 1.00 0.00 H new ATOM 0 HA SER A 41 4.281 -0.343 0.694 1.00 0.00 H new ATOM 0 HB2 SER A 41 4.526 -2.260 -0.521 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.776 -2.308 -0.611 1.00 0.00 H new ATOM 0 HG SER A 41 4.466 -0.986 -2.511 1.00 0.00 H new ATOM 640 N CYS A 42 3.271 1.945 -1.070 1.00 0.00 N ATOM 641 CA CYS A 42 3.334 2.943 -2.157 1.00 0.00 C ATOM 642 C CYS A 42 4.786 3.428 -2.367 1.00 0.00 C ATOM 643 O CYS A 42 5.328 4.146 -1.526 1.00 0.00 O ATOM 644 CB CYS A 42 2.371 4.112 -1.864 1.00 0.00 C ATOM 645 SG CYS A 42 1.973 5.085 -3.358 1.00 0.00 S ATOM 0 H CYS A 42 2.619 2.193 -0.326 1.00 0.00 H new ATOM 0 HA CYS A 42 3.012 2.476 -3.088 1.00 0.00 H new ATOM 0 HB2 CYS A 42 1.449 3.720 -1.434 1.00 0.00 H new ATOM 0 HB3 CYS A 42 2.818 4.767 -1.116 1.00 0.00 H new ATOM 0 HG CYS A 42 1.298 4.348 -4.189 1.00 0.00 H new ATOM 650 N ARG A 43 5.419 3.007 -3.480 1.00 0.00 N ATOM 651 CA ARG A 43 6.873 3.026 -3.704 1.00 0.00 C ATOM 652 C ARG A 43 7.448 4.450 -3.544 1.00 0.00 C ATOM 653 O ARG A 43 8.396 4.650 -2.777 1.00 0.00 O ATOM 654 CB ARG A 43 7.184 2.437 -5.098 1.00 0.00 C ATOM 655 CG ARG A 43 7.083 3.474 -6.230 1.00 0.00 C ATOM 656 CD ARG A 43 8.218 3.323 -7.252 1.00 0.00 C ATOM 657 NE ARG A 43 7.883 3.996 -8.516 1.00 0.00 N ATOM 658 CZ ARG A 43 7.534 3.389 -9.666 1.00 0.00 C ATOM 659 NH1 ARG A 43 7.449 2.052 -9.754 1.00 0.00 N ATOM 660 NH2 ARG A 43 7.266 4.134 -10.749 1.00 0.00 N ATOM 0 H ARG A 43 4.908 2.630 -4.278 1.00 0.00 H new ATOM 0 HA ARG A 43 7.358 2.408 -2.948 1.00 0.00 H new ATOM 0 HB2 ARG A 43 8.188 2.013 -5.091 1.00 0.00 H new ATOM 0 HB3 ARG A 43 6.494 1.618 -5.302 1.00 0.00 H new ATOM 0 HG2 ARG A 43 6.123 3.366 -6.736 1.00 0.00 H new ATOM 0 HG3 ARG A 43 7.109 4.478 -5.805 1.00 0.00 H new ATOM 0 HD2 ARG A 43 9.137 3.744 -6.845 1.00 0.00 H new ATOM 0 HD3 ARG A 43 8.406 2.266 -7.438 1.00 0.00 H new ATOM 0 HE ARG A 43 7.918 5.015 -8.522 1.00 0.00 H new ATOM 0 HH11 ARG A 43 7.651 1.473 -8.939 1.00 0.00 H new ATOM 0 HH12 ARG A 43 7.183 1.615 -10.636 1.00 0.00 H new ATOM 0 HH21 ARG A 43 7.328 5.151 -10.697 1.00 0.00 H new ATOM 0 HH22 ARG A 43 7.001 3.684 -11.625 1.00 0.00 H new ATOM 674 N ALA A 44 6.897 5.438 -4.275 1.00 0.00 N ATOM 675 CA ALA A 44 7.298 6.852 -4.234 1.00 0.00 C ATOM 676 C ALA A 44 6.846 7.519 -2.916 1.00 0.00 C ATOM 677 O ALA A 44 5.922 7.028 -2.263 1.00 0.00 O ATOM 678 CB ALA A 44 6.714 7.596 -5.446 1.00 0.00 C ATOM 0 H ALA A 44 6.135 5.265 -4.931 1.00 0.00 H new ATOM 0 HA ALA A 44 8.386 6.905 -4.277 1.00 0.00 H new ATOM 0 HB1 ALA A 44 7.015 8.643 -5.410 1.00 0.00 H new ATOM 0 HB2 ALA A 44 7.086 7.143 -6.365 1.00 0.00 H new ATOM 0 HB3 ALA A 44 5.626 7.530 -5.424 1.00 0.00 H new ATOM 684 N ARG A 45 7.508 8.623 -2.520 1.00 0.00 N ATOM 685 CA ARG A 45 7.410 9.246 -1.192 1.00 0.00 C ATOM 686 C ARG A 45 5.941 9.550 -0.831 1.00 0.00 C ATOM 687 O ARG A 45 5.429 10.625 -1.147 1.00 0.00 O ATOM 688 CB ARG A 45 8.279 10.521 -1.156 1.00 0.00 C ATOM 689 CG ARG A 45 9.653 10.284 -0.508 1.00 0.00 C ATOM 690 CD ARG A 45 10.635 11.424 -0.815 1.00 0.00 C ATOM 691 NE ARG A 45 11.906 10.896 -1.337 1.00 0.00 N ATOM 692 CZ ARG A 45 12.681 11.481 -2.269 1.00 0.00 C ATOM 693 NH1 ARG A 45 12.343 12.658 -2.820 1.00 0.00 N ATOM 694 NH2 ARG A 45 13.813 10.878 -2.656 1.00 0.00 N ATOM 0 H ARG A 45 8.147 9.121 -3.140 1.00 0.00 H new ATOM 0 HA ARG A 45 7.784 8.550 -0.442 1.00 0.00 H new ATOM 0 HB2 ARG A 45 8.420 10.889 -2.172 1.00 0.00 H new ATOM 0 HB3 ARG A 45 7.752 11.300 -0.605 1.00 0.00 H new ATOM 0 HG2 ARG A 45 9.534 10.188 0.571 1.00 0.00 H new ATOM 0 HG3 ARG A 45 10.066 9.342 -0.868 1.00 0.00 H new ATOM 0 HD2 ARG A 45 10.193 12.104 -1.543 1.00 0.00 H new ATOM 0 HD3 ARG A 45 10.821 12.003 0.090 1.00 0.00 H new ATOM 0 HE ARG A 45 12.229 10.006 -0.958 1.00 0.00 H new ATOM 0 HH11 ARG A 45 11.484 13.127 -2.534 1.00 0.00 H new ATOM 0 HH12 ARG A 45 12.946 13.083 -3.525 1.00 0.00 H new ATOM 0 HH21 ARG A 45 14.081 9.984 -2.245 1.00 0.00 H new ATOM 0 HH22 ARG A 45 14.407 11.313 -3.362 1.00 0.00 H new ATOM 708 N HIS A 46 5.257 8.580 -0.182 1.00 0.00 N ATOM 709 CA HIS A 46 3.793 8.532 -0.052 1.00 0.00 C ATOM 710 C HIS A 46 3.279 9.660 0.874 1.00 0.00 C ATOM 711 O HIS A 46 3.849 9.901 1.938 1.00 0.00 O ATOM 712 CB HIS A 46 3.309 7.144 0.434 1.00 0.00 C ATOM 713 CG HIS A 46 4.295 6.348 1.253 1.00 0.00 C ATOM 714 ND1 HIS A 46 5.045 6.936 2.273 1.00 0.00 N ATOM 715 CD2 HIS A 46 4.637 5.022 1.161 1.00 0.00 C ATOM 716 CE1 HIS A 46 5.811 5.949 2.747 1.00 0.00 C ATOM 717 NE2 HIS A 46 5.605 4.783 2.113 1.00 0.00 N ATOM 0 H HIS A 46 5.723 7.795 0.273 1.00 0.00 H new ATOM 0 HA HIS A 46 3.371 8.694 -1.044 1.00 0.00 H new ATOM 0 HB2 HIS A 46 2.405 7.284 1.026 1.00 0.00 H new ATOM 0 HB3 HIS A 46 3.031 6.553 -0.438 1.00 0.00 H new ATOM 0 HD2 HIS A 46 4.225 4.300 0.471 1.00 0.00 H new ATOM 0 HE1 HIS A 46 6.519 6.075 3.553 1.00 0.00 H new ATOM 0 HE2 HIS A 46 6.073 3.896 2.299 1.00 0.00 H new ATOM 725 N ALA A 47 2.207 10.356 0.445 1.00 0.00 N ATOM 726 CA ALA A 47 1.681 11.585 1.053 1.00 0.00 C ATOM 727 C ALA A 47 1.599 11.457 2.590 1.00 0.00 C ATOM 728 O ALA A 47 1.410 10.356 3.111 1.00 0.00 O ATOM 729 CB ALA A 47 0.298 11.907 0.464 1.00 0.00 C ATOM 0 H ALA A 47 1.665 10.062 -0.368 1.00 0.00 H new ATOM 0 HA ALA A 47 2.365 12.402 0.825 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -0.088 12.820 0.919 1.00 0.00 H new ATOM 0 HB2 ALA A 47 0.385 12.047 -0.613 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -0.385 11.083 0.669 1.00 0.00 H new ATOM 735 N LEU A 48 1.761 12.582 3.313 1.00 0.00 N ATOM 736 CA LEU A 48 1.985 12.634 4.765 1.00 0.00 C ATOM 737 C LEU A 48 0.938 11.774 5.508 1.00 0.00 C ATOM 738 O LEU A 48 -0.204 11.661 5.062 1.00 0.00 O ATOM 739 CB LEU A 48 1.915 14.093 5.262 1.00 0.00 C ATOM 740 CG LEU A 48 2.918 15.068 4.610 1.00 0.00 C ATOM 741 CD1 LEU A 48 3.321 16.141 5.634 1.00 0.00 C ATOM 742 CD2 LEU A 48 4.183 14.353 4.109 1.00 0.00 C ATOM 0 H LEU A 48 1.738 13.508 2.886 1.00 0.00 H new ATOM 0 HA LEU A 48 2.977 12.233 4.974 1.00 0.00 H new ATOM 0 HB2 LEU A 48 0.906 14.469 5.090 1.00 0.00 H new ATOM 0 HB3 LEU A 48 2.078 14.099 6.340 1.00 0.00 H new ATOM 0 HG LEU A 48 2.426 15.519 3.748 1.00 0.00 H new ATOM 0 HD11 LEU A 48 4.030 16.832 5.177 1.00 0.00 H new ATOM 0 HD12 LEU A 48 2.435 16.689 5.954 1.00 0.00 H new ATOM 0 HD13 LEU A 48 3.785 15.664 6.498 1.00 0.00 H new ATOM 0 HD21 LEU A 48 4.858 15.081 3.658 1.00 0.00 H new ATOM 0 HD22 LEU A 48 4.682 13.866 4.947 1.00 0.00 H new ATOM 0 HD23 LEU A 48 3.908 13.605 3.366 1.00 0.00 H new ATOM 754 N ARG A 49 1.332 11.189 6.655 1.00 0.00 N ATOM 755 CA ARG A 49 0.461 10.621 7.694 1.00 0.00 C ATOM 756 C ARG A 49 -0.881 11.384 7.766 1.00 0.00 C ATOM 757 O ARG A 49 -1.956 10.794 7.868 1.00 0.00 O ATOM 758 CB ARG A 49 1.218 10.662 9.042 1.00 0.00 C ATOM 759 CG ARG A 49 0.300 10.538 10.267 1.00 0.00 C ATOM 760 CD ARG A 49 -0.124 9.081 10.505 1.00 0.00 C ATOM 761 NE ARG A 49 0.788 8.425 11.454 1.00 0.00 N ATOM 762 CZ ARG A 49 0.897 8.706 12.766 1.00 0.00 C ATOM 763 NH1 ARG A 49 0.046 9.545 13.376 1.00 0.00 N ATOM 764 NH2 ARG A 49 1.882 8.138 13.477 1.00 0.00 N ATOM 0 H ARG A 49 2.320 11.096 6.892 1.00 0.00 H new ATOM 0 HA ARG A 49 0.217 9.586 7.453 1.00 0.00 H new ATOM 0 HB2 ARG A 49 1.949 9.854 9.063 1.00 0.00 H new ATOM 0 HB3 ARG A 49 1.774 11.597 9.108 1.00 0.00 H new ATOM 0 HG2 ARG A 49 0.815 10.917 11.149 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -0.585 11.157 10.124 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -1.143 9.052 10.892 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -0.126 8.538 9.560 1.00 0.00 H new ATOM 0 HE ARG A 49 1.392 7.691 11.085 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -0.704 9.986 12.844 1.00 0.00 H new ATOM 0 HH12 ARG A 49 0.150 9.742 14.371 1.00 0.00 H new ATOM 0 HH21 ARG A 49 2.537 7.502 13.023 1.00 0.00 H new ATOM 0 HH22 ARG A 49 1.976 8.342 14.472 1.00 0.00 H new ATOM 778 N GLU A 50 -0.789 12.737 7.737 1.00 0.00 N ATOM 779 CA GLU A 50 -1.816 13.692 8.156 1.00 0.00 C ATOM 780 C GLU A 50 -2.885 13.902 7.071 1.00 0.00 C ATOM 781 O GLU A 50 -4.027 14.260 7.362 1.00 0.00 O ATOM 782 CB GLU A 50 -1.134 15.027 8.510 1.00 0.00 C ATOM 783 CG GLU A 50 -2.124 16.025 9.123 1.00 0.00 C ATOM 784 CD GLU A 50 -2.396 15.809 10.619 1.00 0.00 C ATOM 785 OE1 GLU A 50 -1.589 16.342 11.413 1.00 0.00 O ATOM 786 OE2 GLU A 50 -3.391 15.125 10.949 1.00 0.00 O ATOM 0 H GLU A 50 0.053 13.204 7.401 1.00 0.00 H new ATOM 0 HA GLU A 50 -2.330 13.290 9.029 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -0.320 14.845 9.211 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -0.691 15.459 7.612 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -1.740 17.035 8.978 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -3.068 15.962 8.581 1.00 0.00 H new ATOM 793 N ASN A 51 -2.505 13.655 5.796 1.00 0.00 N ATOM 794 CA ASN A 51 -3.389 13.614 4.625 1.00 0.00 C ATOM 795 C ASN A 51 -3.909 12.182 4.370 1.00 0.00 C ATOM 796 O ASN A 51 -4.859 11.998 3.603 1.00 0.00 O ATOM 797 CB ASN A 51 -2.637 14.131 3.380 1.00 0.00 C ATOM 798 CG ASN A 51 -1.997 15.515 3.574 1.00 0.00 C ATOM 799 OD1 ASN A 51 -2.685 16.519 3.738 1.00 0.00 O ATOM 800 ND2 ASN A 51 -0.659 15.558 3.542 1.00 0.00 N ATOM 0 H ASN A 51 -1.531 13.472 5.553 1.00 0.00 H new ATOM 0 HA ASN A 51 -4.247 14.257 4.823 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -1.859 13.415 3.113 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -3.331 14.176 2.540 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -0.174 16.448 3.656 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -0.124 14.700 3.403 1.00 0.00 H new ATOM 807 N VAL A 52 -3.283 11.169 4.998 1.00 0.00 N ATOM 808 CA VAL A 52 -3.515 9.738 4.754 1.00 0.00 C ATOM 809 C VAL A 52 -4.387 9.139 5.880 1.00 0.00 C ATOM 810 O VAL A 52 -4.117 9.359 7.061 1.00 0.00 O ATOM 811 CB VAL A 52 -2.161 8.988 4.644 1.00 0.00 C ATOM 812 CG1 VAL A 52 -2.033 7.874 5.701 1.00 0.00 C ATOM 813 CG2 VAL A 52 -1.951 8.346 3.261 1.00 0.00 C ATOM 0 H VAL A 52 -2.576 11.334 5.715 1.00 0.00 H new ATOM 0 HA VAL A 52 -4.048 9.621 3.811 1.00 0.00 H new ATOM 0 HB VAL A 52 -1.401 9.752 4.809 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.071 7.375 5.588 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -2.102 8.309 6.698 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -2.836 7.149 5.565 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -0.989 7.835 3.240 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -2.748 7.628 3.069 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -1.968 9.120 2.494 1.00 0.00 H new ATOM 823 N SER A 53 -5.433 8.378 5.500 1.00 0.00 N ATOM 824 CA SER A 53 -6.292 7.591 6.395 1.00 0.00 C ATOM 825 C SER A 53 -6.663 6.225 5.774 1.00 0.00 C ATOM 826 O SER A 53 -6.608 6.064 4.556 1.00 0.00 O ATOM 827 CB SER A 53 -7.560 8.391 6.747 1.00 0.00 C ATOM 828 OG SER A 53 -8.606 8.130 5.830 1.00 0.00 O ATOM 0 H SER A 53 -5.710 8.294 4.522 1.00 0.00 H new ATOM 0 HA SER A 53 -5.733 7.391 7.309 1.00 0.00 H new ATOM 0 HB2 SER A 53 -7.886 8.135 7.755 1.00 0.00 H new ATOM 0 HB3 SER A 53 -7.331 9.457 6.747 1.00 0.00 H new ATOM 0 HG SER A 53 -9.398 8.650 6.080 1.00 0.00 H new ATOM 834 N PHE A 54 -7.021 5.250 6.637 1.00 0.00 N ATOM 835 CA PHE A 54 -7.034 3.809 6.342 1.00 0.00 C ATOM 836 C PHE A 54 -8.468 3.224 6.291 1.00 0.00 C ATOM 837 O PHE A 54 -9.317 3.514 7.134 1.00 0.00 O ATOM 838 CB PHE A 54 -6.201 3.054 7.398 1.00 0.00 C ATOM 839 CG PHE A 54 -4.799 3.606 7.627 1.00 0.00 C ATOM 840 CD1 PHE A 54 -4.633 4.906 8.163 1.00 0.00 C ATOM 841 CD2 PHE A 54 -3.662 2.843 7.280 1.00 0.00 C ATOM 842 CE1 PHE A 54 -3.342 5.450 8.317 1.00 0.00 C ATOM 843 CE2 PHE A 54 -2.371 3.407 7.388 1.00 0.00 C ATOM 844 CZ PHE A 54 -2.212 4.709 7.907 1.00 0.00 C ATOM 0 H PHE A 54 -7.319 5.456 7.591 1.00 0.00 H new ATOM 0 HA PHE A 54 -6.597 3.678 5.352 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -6.741 3.071 8.345 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -6.119 2.010 7.096 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -5.498 5.483 8.455 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -3.780 1.827 6.932 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -3.217 6.432 8.748 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -1.506 2.842 7.073 1.00 0.00 H new ATOM 0 HZ PHE A 54 -1.225 5.140 7.991 1.00 0.00 H new ATOM 854 N TYR A 55 -8.723 2.367 5.285 1.00 0.00 N ATOM 855 CA TYR A 55 -9.905 1.528 5.056 1.00 0.00 C ATOM 856 C TYR A 55 -9.578 0.028 5.260 1.00 0.00 C ATOM 857 O TYR A 55 -8.445 -0.347 5.555 1.00 0.00 O ATOM 858 CB TYR A 55 -10.417 1.739 3.611 1.00 0.00 C ATOM 859 CG TYR A 55 -10.523 3.192 3.174 1.00 0.00 C ATOM 860 CD1 TYR A 55 -11.682 3.938 3.510 1.00 0.00 C ATOM 861 CD2 TYR A 55 -9.479 3.820 2.460 1.00 0.00 C ATOM 862 CE1 TYR A 55 -11.773 5.303 3.165 1.00 0.00 C ATOM 863 CE2 TYR A 55 -9.575 5.181 2.106 1.00 0.00 C ATOM 864 CZ TYR A 55 -10.725 5.925 2.452 1.00 0.00 C ATOM 865 OH TYR A 55 -10.825 7.241 2.099 1.00 0.00 O ATOM 0 H TYR A 55 -8.037 2.235 4.542 1.00 0.00 H new ATOM 0 HA TYR A 55 -10.670 1.818 5.776 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -9.750 1.216 2.925 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -11.399 1.274 3.518 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -12.498 3.459 4.032 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -8.602 3.254 2.183 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -12.646 5.873 3.447 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -8.767 5.656 1.569 1.00 0.00 H new ATOM 0 HH TYR A 55 -10.451 7.368 1.202 1.00 0.00 H new ATOM 875 N ALA A 56 -10.613 -0.826 5.064 1.00 0.00 N ATOM 876 CA ALA A 56 -10.501 -2.278 4.878 1.00 0.00 C ATOM 877 C ALA A 56 -10.058 -2.630 3.440 1.00 0.00 C ATOM 878 O ALA A 56 -9.263 -3.552 3.244 1.00 0.00 O ATOM 879 CB ALA A 56 -11.843 -2.950 5.206 1.00 0.00 C ATOM 0 H ALA A 56 -11.580 -0.502 5.031 1.00 0.00 H new ATOM 0 HA ALA A 56 -9.736 -2.651 5.559 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -11.754 -4.027 5.066 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -12.112 -2.739 6.241 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -12.616 -2.561 4.544 1.00 0.00 H new ATOM 885 N ASN A 57 -10.577 -1.896 2.437 1.00 0.00 N ATOM 886 CA ASN A 57 -10.380 -2.147 1.002 1.00 0.00 C ATOM 887 C ASN A 57 -10.686 -0.887 0.162 1.00 0.00 C ATOM 888 O ASN A 57 -11.062 0.151 0.708 1.00 0.00 O ATOM 889 CB ASN A 57 -11.285 -3.312 0.548 1.00 0.00 C ATOM 890 CG ASN A 57 -12.781 -3.010 0.693 1.00 0.00 C ATOM 891 OD1 ASN A 57 -13.390 -2.417 -0.196 1.00 0.00 O ATOM 892 ND2 ASN A 57 -13.383 -3.423 1.812 1.00 0.00 N ATOM 0 H ASN A 57 -11.166 -1.082 2.614 1.00 0.00 H new ATOM 0 HA ASN A 57 -9.334 -2.411 0.844 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -11.068 -3.546 -0.494 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -11.042 -4.200 1.132 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -14.379 -3.249 1.949 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -12.847 -3.912 2.529 1.00 0.00 H new ATOM 899 N ALA A 58 -10.505 -0.992 -1.171 1.00 0.00 N ATOM 900 CA ALA A 58 -10.528 0.113 -2.138 1.00 0.00 C ATOM 901 C ALA A 58 -11.974 0.509 -2.510 1.00 0.00 C ATOM 902 O ALA A 58 -12.191 1.583 -3.077 1.00 0.00 O ATOM 903 CB ALA A 58 -9.739 -0.283 -3.396 1.00 0.00 C ATOM 0 H ALA A 58 -10.331 -1.892 -1.618 1.00 0.00 H new ATOM 0 HA ALA A 58 -10.059 0.982 -1.676 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -9.758 0.539 -4.111 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -8.707 -0.503 -3.124 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -10.192 -1.166 -3.846 1.00 0.00 H new ATOM 909 N SER A 59 -12.956 -0.361 -2.209 1.00 0.00 N ATOM 910 CA SER A 59 -14.402 -0.107 -2.314 1.00 0.00 C ATOM 911 C SER A 59 -14.906 0.848 -1.212 1.00 0.00 C ATOM 912 O SER A 59 -15.762 1.696 -1.473 1.00 0.00 O ATOM 913 CB SER A 59 -15.177 -1.440 -2.289 1.00 0.00 C ATOM 914 OG SER A 59 -16.477 -1.278 -1.758 1.00 0.00 O ATOM 0 H SER A 59 -12.752 -1.302 -1.871 1.00 0.00 H new ATOM 0 HA SER A 59 -14.584 0.390 -3.267 1.00 0.00 H new ATOM 0 HB2 SER A 59 -15.244 -1.841 -3.300 1.00 0.00 H new ATOM 0 HB3 SER A 59 -14.628 -2.169 -1.693 1.00 0.00 H new ATOM 0 HG SER A 59 -16.940 -2.141 -1.758 1.00 0.00 H new ATOM 920 N GLU A 60 -14.359 0.720 0.010 1.00 0.00 N ATOM 921 CA GLU A 60 -14.483 1.690 1.114 1.00 0.00 C ATOM 922 C GLU A 60 -13.799 3.019 0.726 1.00 0.00 C ATOM 923 O GLU A 60 -14.327 4.107 0.954 1.00 0.00 O ATOM 924 CB GLU A 60 -13.879 1.106 2.409 1.00 0.00 C ATOM 925 CG GLU A 60 -14.923 0.959 3.533 1.00 0.00 C ATOM 926 CD GLU A 60 -14.413 1.357 4.923 1.00 0.00 C ATOM 927 OE1 GLU A 60 -13.963 2.514 5.084 1.00 0.00 O ATOM 928 OE2 GLU A 60 -14.486 0.482 5.815 1.00 0.00 O ATOM 0 H GLU A 60 -13.797 -0.092 0.266 1.00 0.00 H new ATOM 0 HA GLU A 60 -15.538 1.892 1.299 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -13.441 0.131 2.194 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -13.069 1.751 2.751 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -15.792 1.571 3.289 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -15.261 -0.077 3.566 1.00 0.00 H new ATOM 935 N ALA A 61 -12.602 2.904 0.099 1.00 0.00 N ATOM 936 CA ALA A 61 -11.820 4.025 -0.438 1.00 0.00 C ATOM 937 C ALA A 61 -12.555 4.686 -1.628 1.00 0.00 C ATOM 938 O ALA A 61 -12.462 5.898 -1.822 1.00 0.00 O ATOM 939 CB ALA A 61 -10.426 3.537 -0.862 1.00 0.00 C ATOM 0 H ALA A 61 -12.150 2.001 -0.047 1.00 0.00 H new ATOM 0 HA ALA A 61 -11.705 4.776 0.343 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -9.853 4.375 -1.259 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -9.908 3.120 0.002 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -10.527 2.770 -1.630 1.00 0.00 H new ATOM 945 N LEU A 62 -13.300 3.874 -2.402 1.00 0.00 N ATOM 946 CA LEU A 62 -14.268 4.293 -3.430 1.00 0.00 C ATOM 947 C LEU A 62 -15.512 4.934 -2.778 1.00 0.00 C ATOM 948 O LEU A 62 -16.057 5.913 -3.288 1.00 0.00 O ATOM 949 CB LEU A 62 -14.690 3.075 -4.278 1.00 0.00 C ATOM 950 CG LEU A 62 -14.174 3.049 -5.733 1.00 0.00 C ATOM 951 CD1 LEU A 62 -14.590 1.723 -6.393 1.00 0.00 C ATOM 952 CD2 LEU A 62 -14.721 4.216 -6.570 1.00 0.00 C ATOM 0 H LEU A 62 -13.239 2.859 -2.322 1.00 0.00 H new ATOM 0 HA LEU A 62 -13.793 5.034 -4.072 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -14.345 2.171 -3.776 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -15.779 3.032 -4.299 1.00 0.00 H new ATOM 0 HG LEU A 62 -13.089 3.146 -5.698 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -14.228 1.699 -7.421 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -14.160 0.889 -5.837 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -15.677 1.640 -6.389 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -14.328 4.152 -7.585 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -15.809 4.165 -6.598 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -14.414 5.161 -6.121 1.00 0.00 H new ATOM 964 N ALA A 63 -15.960 4.353 -1.644 1.00 0.00 N ATOM 965 CA ALA A 63 -16.980 4.900 -0.740 1.00 0.00 C ATOM 966 C ALA A 63 -16.564 6.290 -0.210 1.00 0.00 C ATOM 967 O ALA A 63 -17.414 7.079 0.205 1.00 0.00 O ATOM 968 CB ALA A 63 -17.221 3.930 0.429 1.00 0.00 C ATOM 0 H ALA A 63 -15.602 3.453 -1.325 1.00 0.00 H new ATOM 0 HA ALA A 63 -17.907 5.019 -1.300 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -17.979 4.343 1.095 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -17.563 2.971 0.041 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -16.292 3.788 0.981 1.00 0.00 H new ATOM 974 N ALA A 64 -15.250 6.585 -0.237 1.00 0.00 N ATOM 975 CA ALA A 64 -14.664 7.894 0.088 1.00 0.00 C ATOM 976 C ALA A 64 -14.706 8.854 -1.120 1.00 0.00 C ATOM 977 O ALA A 64 -14.552 10.065 -0.961 1.00 0.00 O ATOM 978 CB ALA A 64 -13.218 7.709 0.577 1.00 0.00 C ATOM 0 H ALA A 64 -14.546 5.893 -0.495 1.00 0.00 H new ATOM 0 HA ALA A 64 -15.260 8.344 0.882 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -12.788 8.681 0.817 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -13.213 7.080 1.467 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -12.627 7.234 -0.206 1.00 0.00 H new ATOM 984 N GLY A 65 -14.912 8.308 -2.342 1.00 0.00 N ATOM 985 CA GLY A 65 -14.944 9.070 -3.598 1.00 0.00 C ATOM 986 C GLY A 65 -13.689 8.862 -4.483 1.00 0.00 C ATOM 987 O GLY A 65 -13.675 9.250 -5.650 1.00 0.00 O ATOM 0 H GLY A 65 -15.062 7.308 -2.477 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -15.830 8.783 -4.165 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -15.044 10.131 -3.367 1.00 0.00 H new ATOM 991 N PHE A 66 -12.633 8.275 -3.882 1.00 0.00 N ATOM 992 CA PHE A 66 -11.242 8.323 -4.350 1.00 0.00 C ATOM 993 C PHE A 66 -10.991 7.307 -5.487 1.00 0.00 C ATOM 994 O PHE A 66 -11.840 6.465 -5.781 1.00 0.00 O ATOM 995 CB PHE A 66 -10.277 8.050 -3.178 1.00 0.00 C ATOM 996 CG PHE A 66 -10.386 8.993 -1.988 1.00 0.00 C ATOM 997 CD1 PHE A 66 -10.974 10.270 -2.132 1.00 0.00 C ATOM 998 CD2 PHE A 66 -9.889 8.593 -0.722 1.00 0.00 C ATOM 999 CE1 PHE A 66 -11.078 11.134 -1.020 1.00 0.00 C ATOM 1000 CE2 PHE A 66 -9.986 9.461 0.385 1.00 0.00 C ATOM 1001 CZ PHE A 66 -10.573 10.735 0.235 1.00 0.00 C ATOM 0 H PHE A 66 -12.736 7.734 -3.023 1.00 0.00 H new ATOM 0 HA PHE A 66 -11.058 9.322 -4.745 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -10.444 7.032 -2.826 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -9.256 8.092 -3.557 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -11.345 10.586 -3.096 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -9.435 7.620 -0.605 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -11.545 12.102 -1.131 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -9.611 9.150 1.349 1.00 0.00 H new ATOM 0 HZ PHE A 66 -10.636 11.404 1.080 1.00 0.00 H new ATOM 1011 N ARG A 67 -9.811 7.412 -6.136 1.00 0.00 N ATOM 1012 CA ARG A 67 -9.465 6.794 -7.423 1.00 0.00 C ATOM 1013 C ARG A 67 -8.182 5.932 -7.309 1.00 0.00 C ATOM 1014 O ARG A 67 -7.251 6.336 -6.608 1.00 0.00 O ATOM 1015 CB ARG A 67 -9.275 7.904 -8.483 1.00 0.00 C ATOM 1016 CG ARG A 67 -10.603 8.529 -8.922 1.00 0.00 C ATOM 1017 CD ARG A 67 -10.522 10.034 -9.204 1.00 0.00 C ATOM 1018 NE ARG A 67 -11.762 10.476 -9.860 1.00 0.00 N ATOM 1019 CZ ARG A 67 -11.941 10.681 -11.175 1.00 0.00 C ATOM 1020 NH1 ARG A 67 -10.946 10.487 -12.055 1.00 0.00 N ATOM 1021 NH2 ARG A 67 -13.143 11.088 -11.609 1.00 0.00 N ATOM 0 H ARG A 67 -9.040 7.958 -5.753 1.00 0.00 H new ATOM 0 HA ARG A 67 -10.278 6.132 -7.723 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -8.627 8.682 -8.078 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -8.768 7.488 -9.353 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -10.953 8.020 -9.820 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -11.349 8.355 -8.146 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -10.375 10.582 -8.273 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -9.664 10.250 -9.840 1.00 0.00 H new ATOM 0 HE ARG A 67 -12.566 10.644 -9.256 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -10.030 10.177 -11.729 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -11.106 10.649 -13.049 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -13.902 11.237 -10.944 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -13.298 11.249 -12.604 1.00 0.00 H new ATOM 1035 N PRO A 68 -8.107 4.743 -7.955 1.00 0.00 N ATOM 1036 CA PRO A 68 -7.019 3.766 -7.772 1.00 0.00 C ATOM 1037 C PRO A 68 -5.634 4.212 -8.293 1.00 0.00 C ATOM 1038 O PRO A 68 -5.414 4.278 -9.503 1.00 0.00 O ATOM 1039 CB PRO A 68 -7.494 2.479 -8.474 1.00 0.00 C ATOM 1040 CG PRO A 68 -8.446 2.993 -9.557 1.00 0.00 C ATOM 1041 CD PRO A 68 -9.092 4.194 -8.880 1.00 0.00 C ATOM 0 HA PRO A 68 -6.844 3.631 -6.705 1.00 0.00 H new ATOM 0 HB2 PRO A 68 -6.659 1.925 -8.903 1.00 0.00 H new ATOM 0 HB3 PRO A 68 -8.000 1.807 -7.781 1.00 0.00 H new ATOM 0 HG2 PRO A 68 -7.914 3.276 -10.465 1.00 0.00 H new ATOM 0 HG3 PRO A 68 -9.183 2.241 -9.841 1.00 0.00 H new ATOM 0 HD2 PRO A 68 -9.386 4.940 -9.618 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -9.996 3.897 -8.349 1.00 0.00 H new ATOM 1049 N CYS A 69 -4.699 4.500 -7.368 1.00 0.00 N ATOM 1050 CA CYS A 69 -3.329 4.979 -7.607 1.00 0.00 C ATOM 1051 C CYS A 69 -2.686 4.253 -8.807 1.00 0.00 C ATOM 1052 O CYS A 69 -3.002 3.093 -9.076 1.00 0.00 O ATOM 1053 CB CYS A 69 -2.522 4.806 -6.296 1.00 0.00 C ATOM 1054 SG CYS A 69 -0.732 5.093 -6.483 1.00 0.00 S ATOM 0 H CYS A 69 -4.895 4.397 -6.372 1.00 0.00 H new ATOM 0 HA CYS A 69 -3.336 6.035 -7.876 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -2.913 5.494 -5.547 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -2.680 3.797 -5.915 1.00 0.00 H new ATOM 0 HG CYS A 69 -0.184 5.197 -5.309 1.00 0.00 H new ATOM 1059 N LYS A 70 -1.771 4.940 -9.520 1.00 0.00 N ATOM 1060 CA LYS A 70 -1.140 4.499 -10.773 1.00 0.00 C ATOM 1061 C LYS A 70 0.081 3.596 -10.485 1.00 0.00 C ATOM 1062 O LYS A 70 0.901 3.365 -11.375 1.00 0.00 O ATOM 1063 CB LYS A 70 -0.744 5.734 -11.612 1.00 0.00 C ATOM 1064 CG LYS A 70 -0.563 5.411 -13.105 1.00 0.00 C ATOM 1065 CD LYS A 70 -0.895 6.607 -14.009 1.00 0.00 C ATOM 1066 CE LYS A 70 0.292 7.582 -14.042 1.00 0.00 C ATOM 1067 NZ LYS A 70 0.468 8.282 -12.758 1.00 0.00 N ATOM 0 H LYS A 70 -1.439 5.857 -9.222 1.00 0.00 H new ATOM 0 HA LYS A 70 -1.852 3.904 -11.345 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -1.509 6.502 -11.502 1.00 0.00 H new ATOM 0 HB3 LYS A 70 0.184 6.150 -11.220 1.00 0.00 H new ATOM 0 HG2 LYS A 70 0.466 5.099 -13.284 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -1.202 4.569 -13.372 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -1.120 6.260 -15.018 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -1.785 7.116 -13.641 1.00 0.00 H new ATOM 0 HE2 LYS A 70 1.203 7.035 -14.285 1.00 0.00 H new ATOM 0 HE3 LYS A 70 0.138 8.313 -14.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 0.765 9.263 -12.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -0.432 8.282 -12.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 1.195 7.796 -12.195 1.00 0.00 H new ATOM 1081 N ARG A 71 0.208 3.110 -9.237 1.00 0.00 N ATOM 1082 CA ARG A 71 1.397 2.456 -8.668 1.00 0.00 C ATOM 1083 C ARG A 71 1.006 1.209 -7.849 1.00 0.00 C ATOM 1084 O ARG A 71 1.563 0.128 -8.044 1.00 0.00 O ATOM 1085 CB ARG A 71 2.145 3.491 -7.797 1.00 0.00 C ATOM 1086 CG ARG A 71 3.670 3.428 -7.951 1.00 0.00 C ATOM 1087 CD ARG A 71 4.157 4.302 -9.116 1.00 0.00 C ATOM 1088 NE ARG A 71 3.758 5.704 -8.921 1.00 0.00 N ATOM 1089 CZ ARG A 71 3.470 6.586 -9.896 1.00 0.00 C ATOM 1090 NH1 ARG A 71 3.540 6.244 -11.193 1.00 0.00 N ATOM 1091 NH2 ARG A 71 3.105 7.833 -9.566 1.00 0.00 N ATOM 0 H ARG A 71 -0.557 3.167 -8.564 1.00 0.00 H new ATOM 0 HA ARG A 71 2.051 2.110 -9.469 1.00 0.00 H new ATOM 0 HB2 ARG A 71 1.802 4.492 -8.060 1.00 0.00 H new ATOM 0 HB3 ARG A 71 1.886 3.329 -6.751 1.00 0.00 H new ATOM 0 HG2 ARG A 71 4.144 3.757 -7.026 1.00 0.00 H new ATOM 0 HG3 ARG A 71 3.977 2.395 -8.117 1.00 0.00 H new ATOM 0 HD2 ARG A 71 5.242 4.236 -9.197 1.00 0.00 H new ATOM 0 HD3 ARG A 71 3.744 3.929 -10.053 1.00 0.00 H new ATOM 0 HE ARG A 71 3.694 6.038 -7.959 1.00 0.00 H new ATOM 0 HH11 ARG A 71 3.816 5.298 -11.457 1.00 0.00 H new ATOM 0 HH12 ARG A 71 3.317 6.930 -11.914 1.00 0.00 H new ATOM 0 HH21 ARG A 71 3.048 8.105 -8.585 1.00 0.00 H new ATOM 0 HH22 ARG A 71 2.884 8.510 -10.296 1.00 0.00 H new ATOM 1105 N CYS A 72 0.036 1.369 -6.921 1.00 0.00 N ATOM 1106 CA CYS A 72 -0.485 0.312 -6.042 1.00 0.00 C ATOM 1107 C CYS A 72 -1.757 -0.326 -6.638 1.00 0.00 C ATOM 1108 O CYS A 72 -1.715 -1.457 -7.128 1.00 0.00 O ATOM 1109 CB CYS A 72 -0.736 0.884 -4.630 1.00 0.00 C ATOM 1110 SG CYS A 72 0.568 2.051 -4.141 1.00 0.00 S ATOM 0 H CYS A 72 -0.417 2.269 -6.763 1.00 0.00 H new ATOM 0 HA CYS A 72 0.258 -0.482 -5.960 1.00 0.00 H new ATOM 0 HB2 CYS A 72 -1.703 1.387 -4.607 1.00 0.00 H new ATOM 0 HB3 CYS A 72 -0.784 0.068 -3.909 1.00 0.00 H new ATOM 0 HG CYS A 72 0.713 2.024 -2.849 1.00 0.00 H new ATOM 1115 N GLN A 73 -2.893 0.395 -6.577 1.00 0.00 N ATOM 1116 CA GLN A 73 -4.240 -0.125 -6.859 1.00 0.00 C ATOM 1117 C GLN A 73 -4.399 -0.408 -8.376 1.00 0.00 C ATOM 1118 O GLN A 73 -3.977 0.425 -9.180 1.00 0.00 O ATOM 1119 CB GLN A 73 -5.259 0.925 -6.374 1.00 0.00 C ATOM 1120 CG GLN A 73 -6.261 0.452 -5.306 1.00 0.00 C ATOM 1121 CD GLN A 73 -5.949 -0.868 -4.588 1.00 0.00 C ATOM 1122 OE1 GLN A 73 -4.863 -1.014 -4.032 1.00 0.00 O ATOM 1123 NE2 GLN A 73 -6.873 -1.836 -4.589 1.00 0.00 N ATOM 0 H GLN A 73 -2.896 1.383 -6.323 1.00 0.00 H new ATOM 0 HA GLN A 73 -4.408 -1.067 -6.338 1.00 0.00 H new ATOM 0 HB2 GLN A 73 -4.710 1.778 -5.975 1.00 0.00 H new ATOM 0 HB3 GLN A 73 -5.821 1.283 -7.237 1.00 0.00 H new ATOM 0 HG2 GLN A 73 -6.346 1.235 -4.552 1.00 0.00 H new ATOM 0 HG3 GLN A 73 -7.239 0.357 -5.778 1.00 0.00 H new ATOM 0 HE21 GLN A 73 -7.766 -1.688 -5.058 1.00 0.00 H new ATOM 0 HE22 GLN A 73 -6.684 -2.722 -4.120 1.00 0.00 H new