USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, 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 11 THR OG1 : rot 180:sc= -0.669 USER MOD Set 1.2: A 14 GLN :FLIP amide:sc= 0.957 F(o=-1.5,f=0.29) USER MOD Single : A 12 LYS NZ :NH3+ -160:sc= -0.0356 (180deg=-0.265) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 25 CYS SG : rot -104:sc= 1.04 USER MOD Single : A 26 GLN : amide:sc= -0.0818 X(o=-0.082,f=-0.18) USER MOD Single : A 33 TYR OH : rot 116:sc= 0.43 USER MOD Single : A 34 GLN : amide:sc= 0 K(o=0,f=-0.89) USER MOD Single : A 35 LYS NZ :NH3+ 172:sc= -1.16 (180deg=-1.63) USER MOD Single : A 38 GLN : amide:sc=-0.00324 X(o=-0.0032,f=-0.0032) USER MOD Single : A 40 THR OG1 : rot -79:sc= 1.17 USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.081) USER MOD Single : A 54 THR OG1 : rot 80:sc= 1.21 USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 HIS : no HD1:sc= -0.968 X(o=-0.97,f=-0.48) USER MOD Single : A 62 GLN : amide:sc= -0.467 X(o=-0.47,f=-0.48) USER MOD Single : A 64 LYS NZ :NH3+ -133:sc= 0.0717 (180deg=-0.0115) USER MOD ----------------------------------------------------------------- ATOM 134 N THR A 11 12.113 -3.022 -7.141 1.00 0.00 N ATOM 135 CA THR A 11 12.200 -2.165 -8.316 1.00 0.00 C ATOM 136 C THR A 11 10.985 -1.251 -8.421 1.00 0.00 C ATOM 137 O THR A 11 9.867 -1.647 -8.090 1.00 0.00 O ATOM 138 CB THR A 11 12.318 -2.994 -9.609 1.00 0.00 C ATOM 139 OG1 THR A 11 11.074 -3.645 -9.889 1.00 0.00 O ATOM 140 CG2 THR A 11 13.423 -4.032 -9.487 1.00 0.00 C ATOM 0 HA THR A 11 13.098 -1.559 -8.199 1.00 0.00 H new ATOM 0 HB THR A 11 12.565 -2.317 -10.427 1.00 0.00 H new ATOM 0 HG1 THR A 11 11.157 -4.169 -10.713 1.00 0.00 H new ATOM 0 HG21 THR A 11 13.488 -4.605 -10.412 1.00 0.00 H new ATOM 0 HG22 THR A 11 14.374 -3.531 -9.303 1.00 0.00 H new ATOM 0 HG23 THR A 11 13.201 -4.704 -8.658 1.00 0.00 H new ATOM 148 N LYS A 12 11.209 -0.026 -8.885 1.00 0.00 N ATOM 149 CA LYS A 12 10.132 0.945 -9.036 1.00 0.00 C ATOM 150 C LYS A 12 8.842 0.262 -9.478 1.00 0.00 C ATOM 151 O LYS A 12 7.783 0.477 -8.889 1.00 0.00 O ATOM 152 CB LYS A 12 10.526 2.020 -10.051 1.00 0.00 C ATOM 153 CG LYS A 12 9.479 3.106 -10.224 1.00 0.00 C ATOM 154 CD LYS A 12 9.731 3.931 -11.475 1.00 0.00 C ATOM 155 CE LYS A 12 10.679 5.088 -11.197 1.00 0.00 C ATOM 156 NZ LYS A 12 10.041 6.137 -10.354 1.00 0.00 N ATOM 0 H LYS A 12 12.128 0.318 -9.163 1.00 0.00 H new ATOM 0 HA LYS A 12 9.961 1.414 -8.067 1.00 0.00 H new ATOM 0 HB2 LYS A 12 11.464 2.478 -9.737 1.00 0.00 H new ATOM 0 HB3 LYS A 12 10.710 1.547 -11.016 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.489 2.653 -10.280 1.00 0.00 H new ATOM 0 HG3 LYS A 12 9.482 3.758 -9.351 1.00 0.00 H new ATOM 0 HD2 LYS A 12 10.151 3.294 -12.254 1.00 0.00 H new ATOM 0 HD3 LYS A 12 8.785 4.317 -11.854 1.00 0.00 H new ATOM 0 HE2 LYS A 12 11.572 4.714 -10.697 1.00 0.00 H new ATOM 0 HE3 LYS A 12 11.003 5.527 -12.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 10.560 7.032 -10.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.054 6.271 -10.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 10.063 5.842 -9.357 1.00 0.00 H new ATOM 170 N GLU A 13 8.939 -0.563 -10.515 1.00 0.00 N ATOM 171 CA GLU A 13 7.779 -1.278 -11.034 1.00 0.00 C ATOM 172 C GLU A 13 7.064 -2.036 -9.919 1.00 0.00 C ATOM 173 O GLU A 13 5.889 -1.791 -9.644 1.00 0.00 O ATOM 174 CB GLU A 13 8.202 -2.251 -12.137 1.00 0.00 C ATOM 175 CG GLU A 13 8.200 -1.635 -13.526 1.00 0.00 C ATOM 176 CD GLU A 13 8.601 -2.623 -14.603 1.00 0.00 C ATOM 177 OE1 GLU A 13 8.178 -3.795 -14.521 1.00 0.00 O ATOM 178 OE2 GLU A 13 9.340 -2.224 -15.528 1.00 0.00 O ATOM 0 H GLU A 13 9.809 -0.753 -11.013 1.00 0.00 H new ATOM 0 HA GLU A 13 7.090 -0.544 -11.452 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.202 -2.625 -11.916 1.00 0.00 H new ATOM 0 HB3 GLU A 13 7.531 -3.110 -12.129 1.00 0.00 H new ATOM 0 HG2 GLU A 13 7.205 -1.247 -13.746 1.00 0.00 H new ATOM 0 HG3 GLU A 13 8.884 -0.786 -13.544 1.00 0.00 H new ATOM 185 N GLN A 14 7.781 -2.956 -9.283 1.00 0.00 N ATOM 186 CA GLN A 14 7.214 -3.750 -8.199 1.00 0.00 C ATOM 187 C GLN A 14 6.570 -2.854 -7.146 1.00 0.00 C ATOM 188 O GLN A 14 5.384 -2.988 -6.843 1.00 0.00 O ATOM 189 CB GLN A 14 8.297 -4.617 -7.554 1.00 0.00 C ATOM 190 CG GLN A 14 8.970 -5.573 -8.526 1.00 0.00 C ATOM 191 CD GLN A 14 10.157 -6.289 -7.913 1.00 0.00 C ATOM 192 OE1 GLN A 14 10.143 -7.616 -7.971 1.00 0.00 O flip ATOM 193 NE2 GLN A 14 11.077 -5.657 -7.392 1.00 0.00 N flip ATOM 0 H GLN A 14 8.755 -3.170 -9.499 1.00 0.00 H new ATOM 0 HA GLN A 14 6.443 -4.396 -8.620 1.00 0.00 H new ATOM 0 HB2 GLN A 14 9.054 -3.969 -7.112 1.00 0.00 H new ATOM 0 HB3 GLN A 14 7.854 -5.191 -6.740 1.00 0.00 H new ATOM 0 HG2 GLN A 14 8.243 -6.310 -8.867 1.00 0.00 H new ATOM 0 HG3 GLN A 14 9.299 -5.019 -9.405 1.00 0.00 H new ATOM 0 HE21 GLN A 14 11.047 -4.638 -7.370 1.00 0.00 H new ATOM 0 HE22 GLN A 14 11.869 -6.153 -6.983 1.00 0.00 H new ATOM 202 N LEU A 15 7.359 -1.940 -6.592 1.00 0.00 N ATOM 203 CA LEU A 15 6.866 -1.021 -5.571 1.00 0.00 C ATOM 204 C LEU A 15 5.623 -0.284 -6.058 1.00 0.00 C ATOM 205 O LEU A 15 4.699 -0.028 -5.287 1.00 0.00 O ATOM 206 CB LEU A 15 7.955 -0.015 -5.194 1.00 0.00 C ATOM 207 CG LEU A 15 8.975 -0.488 -4.157 1.00 0.00 C ATOM 208 CD1 LEU A 15 9.900 0.652 -3.760 1.00 0.00 C ATOM 209 CD2 LEU A 15 8.269 -1.055 -2.934 1.00 0.00 C ATOM 0 H LEU A 15 8.342 -1.815 -6.832 1.00 0.00 H new ATOM 0 HA LEU A 15 6.598 -1.604 -4.690 1.00 0.00 H new ATOM 0 HB2 LEU A 15 8.492 0.266 -6.100 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.474 0.887 -4.816 1.00 0.00 H new ATOM 0 HG LEU A 15 9.578 -1.279 -4.603 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.619 0.297 -3.022 1.00 0.00 H new ATOM 0 HD12 LEU A 15 10.432 1.012 -4.640 1.00 0.00 H new ATOM 0 HD13 LEU A 15 9.313 1.465 -3.333 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.010 -1.387 -2.207 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.641 -0.284 -2.486 1.00 0.00 H new ATOM 0 HD23 LEU A 15 7.649 -1.901 -3.231 1.00 0.00 H new ATOM 221 N ALA A 16 5.607 0.054 -7.344 1.00 0.00 N ATOM 222 CA ALA A 16 4.476 0.758 -7.935 1.00 0.00 C ATOM 223 C ALA A 16 3.168 0.022 -7.663 1.00 0.00 C ATOM 224 O ALA A 16 2.175 0.630 -7.262 1.00 0.00 O ATOM 225 CB ALA A 16 4.685 0.931 -9.432 1.00 0.00 C ATOM 0 H ALA A 16 6.365 -0.149 -7.996 1.00 0.00 H new ATOM 0 HA ALA A 16 4.411 1.743 -7.472 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.832 1.458 -9.860 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.594 1.507 -9.608 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.779 -0.048 -9.902 1.00 0.00 H new ATOM 231 N ILE A 17 3.175 -1.288 -7.884 1.00 0.00 N ATOM 232 CA ILE A 17 1.989 -2.106 -7.662 1.00 0.00 C ATOM 233 C ILE A 17 1.592 -2.111 -6.190 1.00 0.00 C ATOM 234 O ILE A 17 0.413 -2.229 -5.854 1.00 0.00 O ATOM 235 CB ILE A 17 2.211 -3.557 -8.127 1.00 0.00 C ATOM 236 CG1 ILE A 17 2.318 -3.617 -9.652 1.00 0.00 C ATOM 237 CG2 ILE A 17 1.082 -4.450 -7.634 1.00 0.00 C ATOM 238 CD1 ILE A 17 3.170 -4.762 -10.154 1.00 0.00 C ATOM 0 H ILE A 17 3.989 -1.806 -8.217 1.00 0.00 H new ATOM 0 HA ILE A 17 1.186 -1.663 -8.251 1.00 0.00 H new ATOM 0 HB ILE A 17 3.147 -3.920 -7.702 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.317 -3.707 -10.075 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.735 -2.678 -10.016 1.00 0.00 H new ATOM 0 HG21 ILE A 17 1.253 -5.472 -7.971 1.00 0.00 H new ATOM 0 HG22 ILE A 17 1.049 -4.427 -6.545 1.00 0.00 H new ATOM 0 HG23 ILE A 17 0.133 -4.091 -8.033 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.201 -4.742 -11.243 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.182 -4.663 -9.760 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.742 -5.707 -9.820 1.00 0.00 H new ATOM 250 N LEU A 18 2.583 -1.979 -5.315 1.00 0.00 N ATOM 251 CA LEU A 18 2.338 -1.966 -3.877 1.00 0.00 C ATOM 252 C LEU A 18 1.734 -0.635 -3.440 1.00 0.00 C ATOM 253 O LEU A 18 0.661 -0.597 -2.836 1.00 0.00 O ATOM 254 CB LEU A 18 3.640 -2.223 -3.116 1.00 0.00 C ATOM 255 CG LEU A 18 3.962 -3.686 -2.812 1.00 0.00 C ATOM 256 CD1 LEU A 18 5.382 -3.822 -2.285 1.00 0.00 C ATOM 257 CD2 LEU A 18 2.964 -4.257 -1.816 1.00 0.00 C ATOM 0 H LEU A 18 3.564 -1.879 -5.576 1.00 0.00 H new ATOM 0 HA LEU A 18 1.627 -2.760 -3.647 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.464 -1.803 -3.693 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.600 -1.677 -2.173 1.00 0.00 H new ATOM 0 HG LEU A 18 3.885 -4.255 -3.739 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.593 -4.870 -2.074 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.084 -3.454 -3.033 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.488 -3.240 -1.370 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.209 -5.299 -1.612 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.008 -3.686 -0.889 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.959 -4.196 -2.233 1.00 0.00 H new ATOM 269 N LYS A 19 2.428 0.454 -3.750 1.00 0.00 N ATOM 270 CA LYS A 19 1.959 1.788 -3.393 1.00 0.00 C ATOM 271 C LYS A 19 0.449 1.900 -3.573 1.00 0.00 C ATOM 272 O LYS A 19 -0.243 2.482 -2.737 1.00 0.00 O ATOM 273 CB LYS A 19 2.665 2.844 -4.247 1.00 0.00 C ATOM 274 CG LYS A 19 4.154 2.956 -3.969 1.00 0.00 C ATOM 275 CD LYS A 19 4.743 4.213 -4.585 1.00 0.00 C ATOM 276 CE LYS A 19 6.263 4.203 -4.527 1.00 0.00 C ATOM 277 NZ LYS A 19 6.860 3.557 -5.729 1.00 0.00 N ATOM 0 H LYS A 19 3.318 0.440 -4.248 1.00 0.00 H new ATOM 0 HA LYS A 19 2.196 1.961 -2.343 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.518 2.605 -5.300 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.197 3.813 -4.072 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.325 2.963 -2.892 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.666 2.080 -4.367 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.418 4.298 -5.622 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.364 5.089 -4.059 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.630 5.226 -4.445 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.589 3.674 -3.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.897 3.570 -5.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.530 2.573 -5.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.570 4.076 -6.582 1.00 0.00 H new ATOM 291 N SER A 20 -0.056 1.338 -4.666 1.00 0.00 N ATOM 292 CA SER A 20 -1.485 1.377 -4.956 1.00 0.00 C ATOM 293 C SER A 20 -2.263 0.515 -3.967 1.00 0.00 C ATOM 294 O SER A 20 -3.352 0.884 -3.526 1.00 0.00 O ATOM 295 CB SER A 20 -1.750 0.901 -6.385 1.00 0.00 C ATOM 296 OG SER A 20 -3.125 1.007 -6.711 1.00 0.00 O ATOM 0 H SER A 20 0.503 0.850 -5.366 1.00 0.00 H new ATOM 0 HA SER A 20 -1.823 2.408 -4.856 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.160 1.494 -7.084 1.00 0.00 H new ATOM 0 HB3 SER A 20 -1.426 -0.134 -6.493 1.00 0.00 H new ATOM 0 HG SER A 20 -3.268 0.698 -7.630 1.00 0.00 H new ATOM 302 N PHE A 21 -1.697 -0.637 -3.623 1.00 0.00 N ATOM 303 CA PHE A 21 -2.337 -1.554 -2.687 1.00 0.00 C ATOM 304 C PHE A 21 -2.433 -0.933 -1.296 1.00 0.00 C ATOM 305 O PHE A 21 -3.502 -0.913 -0.685 1.00 0.00 O ATOM 306 CB PHE A 21 -1.560 -2.871 -2.617 1.00 0.00 C ATOM 307 CG PHE A 21 -2.420 -4.058 -2.291 1.00 0.00 C ATOM 308 CD1 PHE A 21 -2.826 -4.299 -0.988 1.00 0.00 C ATOM 309 CD2 PHE A 21 -2.821 -4.934 -3.286 1.00 0.00 C ATOM 310 CE1 PHE A 21 -3.617 -5.390 -0.684 1.00 0.00 C ATOM 311 CE2 PHE A 21 -3.613 -6.027 -2.988 1.00 0.00 C ATOM 312 CZ PHE A 21 -4.011 -6.256 -1.685 1.00 0.00 C ATOM 0 H PHE A 21 -0.796 -0.958 -3.978 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.346 -1.754 -3.047 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -1.065 -3.043 -3.573 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.777 -2.782 -1.864 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.520 -3.626 -0.201 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -2.511 -4.761 -4.306 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -3.927 -5.566 0.336 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -3.921 -6.702 -3.773 1.00 0.00 H new ATOM 0 HZ PHE A 21 -4.629 -7.110 -1.450 1.00 0.00 H new ATOM 322 N PHE A 22 -1.308 -0.428 -0.802 1.00 0.00 N ATOM 323 CA PHE A 22 -1.263 0.192 0.517 1.00 0.00 C ATOM 324 C PHE A 22 -2.387 1.212 0.677 1.00 0.00 C ATOM 325 O PHE A 22 -3.044 1.272 1.717 1.00 0.00 O ATOM 326 CB PHE A 22 0.091 0.869 0.741 1.00 0.00 C ATOM 327 CG PHE A 22 0.272 1.402 2.133 1.00 0.00 C ATOM 328 CD1 PHE A 22 0.228 0.551 3.226 1.00 0.00 C ATOM 329 CD2 PHE A 22 0.487 2.754 2.349 1.00 0.00 C ATOM 330 CE1 PHE A 22 0.394 1.040 4.508 1.00 0.00 C ATOM 331 CE2 PHE A 22 0.654 3.248 3.629 1.00 0.00 C ATOM 332 CZ PHE A 22 0.608 2.389 4.710 1.00 0.00 C ATOM 0 H PHE A 22 -0.415 -0.436 -1.295 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.397 -0.591 1.263 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.885 0.154 0.528 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.201 1.688 0.030 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.062 -0.505 3.074 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.524 3.430 1.507 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.356 0.367 5.352 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.820 4.304 3.784 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.739 2.772 5.711 1.00 0.00 H new ATOM 342 N LEU A 23 -2.602 2.013 -0.361 1.00 0.00 N ATOM 343 CA LEU A 23 -3.646 3.032 -0.338 1.00 0.00 C ATOM 344 C LEU A 23 -5.022 2.398 -0.166 1.00 0.00 C ATOM 345 O LEU A 23 -5.771 2.756 0.743 1.00 0.00 O ATOM 346 CB LEU A 23 -3.609 3.858 -1.625 1.00 0.00 C ATOM 347 CG LEU A 23 -2.271 4.518 -1.961 1.00 0.00 C ATOM 348 CD1 LEU A 23 -2.101 4.643 -3.467 1.00 0.00 C ATOM 349 CD2 LEU A 23 -2.169 5.883 -1.296 1.00 0.00 C ATOM 0 H LEU A 23 -2.067 1.977 -1.229 1.00 0.00 H new ATOM 0 HA LEU A 23 -3.460 3.688 0.512 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.891 3.212 -2.456 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.368 4.637 -1.555 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.469 3.887 -1.577 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.143 5.115 -3.687 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.130 3.652 -3.920 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.908 5.252 -3.875 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.211 6.339 -1.546 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.978 6.522 -1.651 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.245 5.768 -0.215 1.00 0.00 H new ATOM 361 N GLN A 24 -5.347 1.454 -1.043 1.00 0.00 N ATOM 362 CA GLN A 24 -6.633 0.769 -0.987 1.00 0.00 C ATOM 363 C GLN A 24 -6.808 0.049 0.346 1.00 0.00 C ATOM 364 O GLN A 24 -7.916 -0.035 0.876 1.00 0.00 O ATOM 365 CB GLN A 24 -6.754 -0.229 -2.140 1.00 0.00 C ATOM 366 CG GLN A 24 -6.543 0.395 -3.510 1.00 0.00 C ATOM 367 CD GLN A 24 -7.274 -0.351 -4.609 1.00 0.00 C ATOM 368 OE1 GLN A 24 -7.417 -1.572 -4.557 1.00 0.00 O ATOM 369 NE2 GLN A 24 -7.740 0.383 -5.613 1.00 0.00 N ATOM 0 H GLN A 24 -4.738 1.146 -1.801 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.420 1.518 -1.081 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.025 -1.027 -1.997 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.741 -0.690 -2.108 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.884 1.430 -3.490 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.477 0.414 -3.736 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.598 1.393 -5.615 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.240 -0.063 -6.382 1.00 0.00 H new ATOM 378 N CYS A 25 -5.709 -0.470 0.881 1.00 0.00 N ATOM 379 CA CYS A 25 -5.741 -1.185 2.152 1.00 0.00 C ATOM 380 C CYS A 25 -4.370 -1.167 2.821 1.00 0.00 C ATOM 381 O CYS A 25 -3.449 -1.859 2.388 1.00 0.00 O ATOM 382 CB CYS A 25 -6.198 -2.628 1.938 1.00 0.00 C ATOM 383 SG CYS A 25 -7.047 -3.353 3.360 1.00 0.00 S ATOM 0 H CYS A 25 -4.784 -0.409 0.455 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.451 -0.680 2.807 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.863 -2.663 1.075 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.330 -3.241 1.696 1.00 0.00 H new ATOM 0 HG CYS A 25 -6.247 -4.177 3.969 1.00 0.00 H new ATOM 389 N GLN A 26 -4.244 -0.369 3.877 1.00 0.00 N ATOM 390 CA GLN A 26 -2.984 -0.259 4.604 1.00 0.00 C ATOM 391 C GLN A 26 -2.497 -1.631 5.059 1.00 0.00 C ATOM 392 O GLN A 26 -1.310 -1.823 5.320 1.00 0.00 O ATOM 393 CB GLN A 26 -3.147 0.664 5.812 1.00 0.00 C ATOM 394 CG GLN A 26 -3.228 2.137 5.445 1.00 0.00 C ATOM 395 CD GLN A 26 -4.643 2.584 5.132 1.00 0.00 C ATOM 396 OE1 GLN A 26 -5.432 2.862 6.035 1.00 0.00 O ATOM 397 NE2 GLN A 26 -4.971 2.655 3.847 1.00 0.00 N ATOM 0 H GLN A 26 -4.998 0.210 4.248 1.00 0.00 H new ATOM 0 HA GLN A 26 -2.240 0.165 3.930 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -4.050 0.383 6.354 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.307 0.513 6.490 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -2.836 2.735 6.268 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.591 2.328 4.581 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.285 2.415 3.131 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -5.909 2.949 3.576 1.00 0.00 H new ATOM 406 N TRP A 27 -3.422 -2.580 5.153 1.00 0.00 N ATOM 407 CA TRP A 27 -3.086 -3.934 5.578 1.00 0.00 C ATOM 408 C TRP A 27 -3.681 -4.967 4.626 1.00 0.00 C ATOM 409 O TRP A 27 -4.844 -4.866 4.236 1.00 0.00 O ATOM 410 CB TRP A 27 -3.589 -4.184 7.000 1.00 0.00 C ATOM 411 CG TRP A 27 -3.141 -3.141 7.980 1.00 0.00 C ATOM 412 CD1 TRP A 27 -3.528 -1.832 8.017 1.00 0.00 C ATOM 413 CD2 TRP A 27 -2.221 -3.320 9.062 1.00 0.00 C ATOM 414 NE1 TRP A 27 -2.904 -1.187 9.057 1.00 0.00 N ATOM 415 CE2 TRP A 27 -2.097 -2.078 9.714 1.00 0.00 C ATOM 416 CE3 TRP A 27 -1.491 -4.410 9.545 1.00 0.00 C ATOM 417 CZ2 TRP A 27 -1.273 -1.897 10.821 1.00 0.00 C ATOM 418 CZ3 TRP A 27 -0.673 -4.229 10.643 1.00 0.00 C ATOM 419 CH2 TRP A 27 -0.570 -2.981 11.272 1.00 0.00 C ATOM 0 H TRP A 27 -4.409 -2.437 4.941 1.00 0.00 H new ATOM 0 HA TRP A 27 -2.001 -4.034 5.561 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -4.678 -4.220 6.991 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -3.240 -5.161 7.335 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -4.222 -1.372 7.330 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -3.022 -0.204 9.301 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -1.565 -5.376 9.068 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -1.191 -0.936 11.307 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -0.103 -5.064 11.023 1.00 0.00 H new ATOM 0 HH2 TRP A 27 0.077 -2.873 12.130 1.00 0.00 H new ATOM 430 N ALA A 28 -2.877 -5.959 4.258 1.00 0.00 N ATOM 431 CA ALA A 28 -3.327 -7.010 3.354 1.00 0.00 C ATOM 432 C ALA A 28 -3.468 -8.340 4.087 1.00 0.00 C ATOM 433 O ALA A 28 -2.796 -8.581 5.090 1.00 0.00 O ATOM 434 CB ALA A 28 -2.363 -7.149 2.185 1.00 0.00 C ATOM 0 H ALA A 28 -1.911 -6.057 4.572 1.00 0.00 H new ATOM 0 HA ALA A 28 -4.308 -6.730 2.970 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.711 -7.937 1.518 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.315 -6.207 1.639 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -1.371 -7.402 2.559 1.00 0.00 H new ATOM 440 N ARG A 29 -4.345 -9.200 3.580 1.00 0.00 N ATOM 441 CA ARG A 29 -4.575 -10.505 4.187 1.00 0.00 C ATOM 442 C ARG A 29 -3.830 -11.598 3.426 1.00 0.00 C ATOM 443 O ARG A 29 -3.219 -11.340 2.390 1.00 0.00 O ATOM 444 CB ARG A 29 -6.072 -10.820 4.219 1.00 0.00 C ATOM 445 CG ARG A 29 -6.830 -10.068 5.300 1.00 0.00 C ATOM 446 CD ARG A 29 -8.069 -10.830 5.745 1.00 0.00 C ATOM 447 NE ARG A 29 -7.738 -11.943 6.630 1.00 0.00 N ATOM 448 CZ ARG A 29 -8.649 -12.695 7.237 1.00 0.00 C ATOM 449 NH1 ARG A 29 -9.940 -12.454 7.056 1.00 0.00 N ATOM 450 NH2 ARG A 29 -8.269 -13.691 8.028 1.00 0.00 N ATOM 0 H ARG A 29 -4.908 -9.016 2.750 1.00 0.00 H new ATOM 0 HA ARG A 29 -4.195 -10.474 5.208 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.506 -10.579 3.249 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.206 -11.891 4.371 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -6.176 -9.903 6.156 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.120 -9.086 4.926 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -8.749 -10.149 6.257 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -8.596 -11.208 4.869 1.00 0.00 H new ATOM 0 HE ARG A 29 -6.753 -12.155 6.791 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -10.236 -11.689 6.449 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -10.637 -13.033 7.523 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -7.277 -13.879 8.170 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -8.969 -14.268 8.494 1.00 0.00 H new ATOM 464 N ARG A 30 -3.886 -12.819 3.949 1.00 0.00 N ATOM 465 CA ARG A 30 -3.216 -13.950 3.320 1.00 0.00 C ATOM 466 C ARG A 30 -3.719 -14.157 1.895 1.00 0.00 C ATOM 467 O ARG A 30 -2.967 -14.574 1.015 1.00 0.00 O ATOM 468 CB ARG A 30 -3.438 -15.222 4.140 1.00 0.00 C ATOM 469 CG ARG A 30 -2.804 -15.175 5.521 1.00 0.00 C ATOM 470 CD ARG A 30 -2.494 -16.571 6.040 1.00 0.00 C ATOM 471 NE ARG A 30 -1.509 -17.257 5.208 1.00 0.00 N ATOM 472 CZ ARG A 30 -1.067 -18.485 5.455 1.00 0.00 C ATOM 473 NH1 ARG A 30 -1.520 -19.158 6.504 1.00 0.00 N ATOM 474 NH2 ARG A 30 -0.170 -19.043 4.651 1.00 0.00 N ATOM 0 H ARG A 30 -4.388 -13.050 4.806 1.00 0.00 H new ATOM 0 HA ARG A 30 -2.149 -13.732 3.282 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.509 -15.393 4.247 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.033 -16.073 3.592 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -1.886 -14.588 5.481 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.476 -14.669 6.214 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.121 -16.503 7.062 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.412 -17.158 6.074 1.00 0.00 H new ATOM 0 HE ARG A 30 -1.141 -16.767 4.393 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.210 -18.733 7.124 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -1.179 -20.101 6.691 1.00 0.00 H new ATOM 0 HH21 ARG A 30 0.180 -18.529 3.843 1.00 0.00 H new ATOM 0 HH22 ARG A 30 0.169 -19.986 4.841 1.00 0.00 H new ATOM 488 N GLU A 31 -4.997 -13.863 1.675 1.00 0.00 N ATOM 489 CA GLU A 31 -5.601 -14.018 0.357 1.00 0.00 C ATOM 490 C GLU A 31 -5.097 -12.943 -0.602 1.00 0.00 C ATOM 491 O GLU A 31 -5.088 -13.136 -1.818 1.00 0.00 O ATOM 492 CB GLU A 31 -7.126 -13.952 0.459 1.00 0.00 C ATOM 493 CG GLU A 31 -7.729 -15.069 1.296 1.00 0.00 C ATOM 494 CD GLU A 31 -8.049 -16.304 0.477 1.00 0.00 C ATOM 495 OE1 GLU A 31 -7.251 -16.641 -0.424 1.00 0.00 O ATOM 496 OE2 GLU A 31 -9.095 -16.934 0.735 1.00 0.00 O ATOM 0 H GLU A 31 -5.634 -13.516 2.393 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.313 -14.994 -0.034 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.412 -12.992 0.889 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.551 -13.991 -0.544 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.035 -15.336 2.093 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.640 -14.709 1.774 1.00 0.00 H new ATOM 503 N ASP A 32 -4.680 -11.811 -0.046 1.00 0.00 N ATOM 504 CA ASP A 32 -4.175 -10.705 -0.850 1.00 0.00 C ATOM 505 C ASP A 32 -2.694 -10.893 -1.163 1.00 0.00 C ATOM 506 O ASP A 32 -2.255 -10.674 -2.292 1.00 0.00 O ATOM 507 CB ASP A 32 -4.391 -9.377 -0.123 1.00 0.00 C ATOM 508 CG ASP A 32 -5.786 -8.822 -0.333 1.00 0.00 C ATOM 509 OD1 ASP A 32 -6.377 -9.090 -1.400 1.00 0.00 O ATOM 510 OD2 ASP A 32 -6.287 -8.120 0.570 1.00 0.00 O ATOM 0 H ASP A 32 -4.682 -11.635 0.959 1.00 0.00 H new ATOM 0 HA ASP A 32 -4.727 -10.689 -1.789 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -4.216 -9.517 0.944 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -3.658 -8.651 -0.474 1.00 0.00 H new ATOM 515 N TYR A 33 -1.929 -11.299 -0.156 1.00 0.00 N ATOM 516 CA TYR A 33 -0.496 -11.513 -0.323 1.00 0.00 C ATOM 517 C TYR A 33 -0.221 -12.505 -1.448 1.00 0.00 C ATOM 518 O TYR A 33 0.551 -12.222 -2.364 1.00 0.00 O ATOM 519 CB TYR A 33 0.120 -12.020 0.982 1.00 0.00 C ATOM 520 CG TYR A 33 0.104 -10.999 2.097 1.00 0.00 C ATOM 521 CD1 TYR A 33 0.523 -9.693 1.874 1.00 0.00 C ATOM 522 CD2 TYR A 33 -0.328 -11.340 3.372 1.00 0.00 C ATOM 523 CE1 TYR A 33 0.510 -8.756 2.890 1.00 0.00 C ATOM 524 CE2 TYR A 33 -0.345 -10.410 4.393 1.00 0.00 C ATOM 525 CZ TYR A 33 0.075 -9.119 4.147 1.00 0.00 C ATOM 526 OH TYR A 33 0.061 -8.190 5.162 1.00 0.00 O ATOM 0 H TYR A 33 -2.277 -11.487 0.784 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.040 -10.559 -0.586 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.420 -12.909 1.307 1.00 0.00 H new ATOM 0 HB3 TYR A 33 1.150 -12.324 0.794 1.00 0.00 H new ATOM 0 HD1 TYR A 33 0.864 -9.405 0.891 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.656 -12.350 3.569 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.839 -7.745 2.700 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.685 -10.692 5.379 1.00 0.00 H new ATOM 0 HH TYR A 33 -0.863 -8.032 5.448 1.00 0.00 H new ATOM 536 N GLN A 34 -0.858 -13.669 -1.371 1.00 0.00 N ATOM 537 CA GLN A 34 -0.682 -14.704 -2.383 1.00 0.00 C ATOM 538 C GLN A 34 -0.858 -14.131 -3.785 1.00 0.00 C ATOM 539 O GLN A 34 -0.373 -14.698 -4.765 1.00 0.00 O ATOM 540 CB GLN A 34 -1.679 -15.843 -2.157 1.00 0.00 C ATOM 541 CG GLN A 34 -3.121 -15.454 -2.440 1.00 0.00 C ATOM 542 CD GLN A 34 -4.061 -16.643 -2.416 1.00 0.00 C ATOM 543 OE1 GLN A 34 -3.654 -17.765 -2.115 1.00 0.00 O ATOM 544 NE2 GLN A 34 -5.328 -16.403 -2.733 1.00 0.00 N ATOM 0 H GLN A 34 -1.500 -13.919 -0.619 1.00 0.00 H new ATOM 0 HA GLN A 34 0.332 -15.094 -2.294 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -1.407 -16.685 -2.794 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.599 -16.185 -1.125 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -3.448 -14.722 -1.701 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -3.178 -14.970 -3.415 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -5.622 -15.457 -2.976 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -6.007 -17.164 -2.733 1.00 0.00 H new ATOM 553 N LYS A 35 -1.554 -13.002 -3.874 1.00 0.00 N ATOM 554 CA LYS A 35 -1.793 -12.350 -5.156 1.00 0.00 C ATOM 555 C LYS A 35 -0.727 -11.296 -5.438 1.00 0.00 C ATOM 556 O LYS A 35 -0.241 -11.175 -6.564 1.00 0.00 O ATOM 557 CB LYS A 35 -3.180 -11.703 -5.172 1.00 0.00 C ATOM 558 CG LYS A 35 -3.483 -10.944 -6.452 1.00 0.00 C ATOM 559 CD LYS A 35 -3.029 -9.497 -6.363 1.00 0.00 C ATOM 560 CE LYS A 35 -4.127 -8.601 -5.811 1.00 0.00 C ATOM 561 NZ LYS A 35 -4.472 -8.948 -4.405 1.00 0.00 N ATOM 0 H LYS A 35 -1.962 -12.520 -3.073 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.743 -13.110 -5.936 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.934 -12.477 -5.032 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.263 -11.020 -4.326 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -2.986 -11.431 -7.291 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.554 -10.979 -6.652 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -2.148 -9.430 -5.725 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -2.734 -9.146 -7.352 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -3.805 -7.561 -5.860 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -5.016 -8.689 -6.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -5.123 -8.234 -4.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -4.929 -9.882 -4.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -3.605 -8.971 -3.830 1.00 0.00 H new ATOM 575 N LEU A 36 -0.365 -10.537 -4.410 1.00 0.00 N ATOM 576 CA LEU A 36 0.646 -9.494 -4.546 1.00 0.00 C ATOM 577 C LEU A 36 1.943 -10.065 -5.110 1.00 0.00 C ATOM 578 O LEU A 36 2.627 -9.413 -5.899 1.00 0.00 O ATOM 579 CB LEU A 36 0.912 -8.834 -3.193 1.00 0.00 C ATOM 580 CG LEU A 36 -0.145 -7.838 -2.712 1.00 0.00 C ATOM 581 CD1 LEU A 36 0.107 -7.449 -1.264 1.00 0.00 C ATOM 582 CD2 LEU A 36 -0.160 -6.605 -3.604 1.00 0.00 C ATOM 0 H LEU A 36 -0.757 -10.624 -3.472 1.00 0.00 H new ATOM 0 HA LEU A 36 0.268 -8.744 -5.240 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.012 -9.618 -2.442 1.00 0.00 H new ATOM 0 HB3 LEU A 36 1.871 -8.319 -3.245 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.122 -8.317 -2.772 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.655 -6.740 -0.940 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.066 -8.339 -0.636 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.091 -6.989 -1.177 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.918 -5.907 -3.247 1.00 0.00 H new ATOM 0 HD22 LEU A 36 0.818 -6.124 -3.577 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.391 -6.899 -4.628 1.00 0.00 H new ATOM 594 N GLU A 37 2.275 -11.285 -4.701 1.00 0.00 N ATOM 595 CA GLU A 37 3.490 -11.943 -5.167 1.00 0.00 C ATOM 596 C GLU A 37 3.364 -12.341 -6.635 1.00 0.00 C ATOM 597 O GLU A 37 4.334 -12.777 -7.255 1.00 0.00 O ATOM 598 CB GLU A 37 3.786 -13.179 -4.315 1.00 0.00 C ATOM 599 CG GLU A 37 2.571 -14.062 -4.081 1.00 0.00 C ATOM 600 CD GLU A 37 2.946 -15.495 -3.759 1.00 0.00 C ATOM 601 OE1 GLU A 37 4.104 -15.731 -3.356 1.00 0.00 O ATOM 602 OE2 GLU A 37 2.079 -16.382 -3.909 1.00 0.00 O ATOM 0 H GLU A 37 1.720 -11.838 -4.048 1.00 0.00 H new ATOM 0 HA GLU A 37 4.315 -11.238 -5.069 1.00 0.00 H new ATOM 0 HB2 GLU A 37 4.564 -13.767 -4.801 1.00 0.00 H new ATOM 0 HB3 GLU A 37 4.183 -12.859 -3.352 1.00 0.00 H new ATOM 0 HG2 GLU A 37 1.981 -13.652 -3.262 1.00 0.00 H new ATOM 0 HG3 GLU A 37 1.939 -14.046 -4.969 1.00 0.00 H new ATOM 609 N GLN A 38 2.163 -12.188 -7.183 1.00 0.00 N ATOM 610 CA GLN A 38 1.910 -12.532 -8.577 1.00 0.00 C ATOM 611 C GLN A 38 1.902 -11.284 -9.453 1.00 0.00 C ATOM 612 O GLN A 38 2.170 -11.355 -10.653 1.00 0.00 O ATOM 613 CB GLN A 38 0.577 -13.271 -8.708 1.00 0.00 C ATOM 614 CG GLN A 38 0.384 -13.943 -10.058 1.00 0.00 C ATOM 615 CD GLN A 38 1.183 -15.225 -10.191 1.00 0.00 C ATOM 616 OE1 GLN A 38 0.868 -16.234 -9.560 1.00 0.00 O ATOM 617 NE2 GLN A 38 2.223 -15.191 -11.015 1.00 0.00 N ATOM 0 H GLN A 38 1.350 -11.828 -6.683 1.00 0.00 H new ATOM 0 HA GLN A 38 2.714 -13.185 -8.916 1.00 0.00 H new ATOM 0 HB2 GLN A 38 0.510 -14.025 -7.923 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -0.238 -12.566 -8.543 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -0.674 -14.162 -10.203 1.00 0.00 H new ATOM 0 HG3 GLN A 38 0.678 -13.253 -10.849 1.00 0.00 H new ATOM 0 HE21 GLN A 38 2.447 -14.332 -11.518 1.00 0.00 H new ATOM 0 HE22 GLN A 38 2.798 -16.023 -11.145 1.00 0.00 H new ATOM 626 N ILE A 39 1.592 -10.143 -8.846 1.00 0.00 N ATOM 627 CA ILE A 39 1.549 -8.880 -9.572 1.00 0.00 C ATOM 628 C ILE A 39 2.877 -8.139 -9.463 1.00 0.00 C ATOM 629 O ILE A 39 3.284 -7.431 -10.386 1.00 0.00 O ATOM 630 CB ILE A 39 0.422 -7.969 -9.050 1.00 0.00 C ATOM 631 CG1 ILE A 39 0.152 -8.251 -7.571 1.00 0.00 C ATOM 632 CG2 ILE A 39 -0.843 -8.168 -9.872 1.00 0.00 C ATOM 633 CD1 ILE A 39 -0.668 -7.177 -6.891 1.00 0.00 C ATOM 0 H ILE A 39 1.367 -10.068 -7.854 1.00 0.00 H new ATOM 0 HA ILE A 39 1.355 -9.122 -10.617 1.00 0.00 H new ATOM 0 HB ILE A 39 0.738 -6.931 -9.151 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -0.367 -9.205 -7.480 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.104 -8.355 -7.050 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -1.630 -7.518 -9.491 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.642 -7.922 -10.915 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.164 -9.207 -9.800 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -0.820 -7.443 -5.845 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -0.141 -6.225 -6.950 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -1.634 -7.088 -7.387 1.00 0.00 H new ATOM 645 N THR A 40 3.552 -8.307 -8.330 1.00 0.00 N ATOM 646 CA THR A 40 4.835 -7.655 -8.100 1.00 0.00 C ATOM 647 C THR A 40 5.992 -8.609 -8.369 1.00 0.00 C ATOM 648 O THR A 40 7.104 -8.181 -8.678 1.00 0.00 O ATOM 649 CB THR A 40 4.945 -7.124 -6.658 1.00 0.00 C ATOM 650 OG1 THR A 40 4.824 -8.206 -5.728 1.00 0.00 O ATOM 651 CG2 THR A 40 3.870 -6.086 -6.380 1.00 0.00 C ATOM 0 H THR A 40 3.231 -8.890 -7.557 1.00 0.00 H new ATOM 0 HA THR A 40 4.892 -6.816 -8.793 1.00 0.00 H new ATOM 0 HB THR A 40 5.921 -6.652 -6.541 1.00 0.00 H new ATOM 0 HG1 THR A 40 3.878 -8.439 -5.619 1.00 0.00 H new ATOM 0 HG21 THR A 40 3.968 -5.726 -5.356 1.00 0.00 H new ATOM 0 HG22 THR A 40 3.984 -5.251 -7.071 1.00 0.00 H new ATOM 0 HG23 THR A 40 2.886 -6.536 -6.514 1.00 0.00 H new ATOM 659 N GLY A 41 5.724 -9.906 -8.249 1.00 0.00 N ATOM 660 CA GLY A 41 6.754 -10.901 -8.483 1.00 0.00 C ATOM 661 C GLY A 41 7.666 -11.084 -7.286 1.00 0.00 C ATOM 662 O GLY A 41 8.729 -11.698 -7.393 1.00 0.00 O ATOM 0 H GLY A 41 4.812 -10.285 -7.994 1.00 0.00 H new ATOM 0 HA2 GLY A 41 6.285 -11.854 -8.728 1.00 0.00 H new ATOM 0 HA3 GLY A 41 7.349 -10.607 -9.348 1.00 0.00 H new ATOM 666 N LEU A 42 7.253 -10.550 -6.142 1.00 0.00 N ATOM 667 CA LEU A 42 8.041 -10.656 -4.919 1.00 0.00 C ATOM 668 C LEU A 42 7.403 -11.639 -3.943 1.00 0.00 C ATOM 669 O LEU A 42 6.181 -11.760 -3.856 1.00 0.00 O ATOM 670 CB LEU A 42 8.181 -9.283 -4.259 1.00 0.00 C ATOM 671 CG LEU A 42 8.990 -8.244 -5.036 1.00 0.00 C ATOM 672 CD1 LEU A 42 8.556 -6.837 -4.655 1.00 0.00 C ATOM 673 CD2 LEU A 42 10.479 -8.431 -4.786 1.00 0.00 C ATOM 0 H LEU A 42 6.377 -10.039 -6.036 1.00 0.00 H new ATOM 0 HA LEU A 42 9.031 -11.028 -5.185 1.00 0.00 H new ATOM 0 HB2 LEU A 42 7.182 -8.882 -4.086 1.00 0.00 H new ATOM 0 HB3 LEU A 42 8.644 -9.418 -3.281 1.00 0.00 H new ATOM 0 HG LEU A 42 8.801 -8.385 -6.100 1.00 0.00 H new ATOM 0 HD11 LEU A 42 9.142 -6.110 -5.218 1.00 0.00 H new ATOM 0 HD12 LEU A 42 7.499 -6.707 -4.886 1.00 0.00 H new ATOM 0 HD13 LEU A 42 8.715 -6.684 -3.588 1.00 0.00 H new ATOM 0 HD21 LEU A 42 11.039 -7.683 -5.347 1.00 0.00 H new ATOM 0 HD22 LEU A 42 10.686 -8.317 -3.722 1.00 0.00 H new ATOM 0 HD23 LEU A 42 10.780 -9.427 -5.110 1.00 0.00 H new ATOM 685 N PRO A 43 8.248 -12.359 -3.191 1.00 0.00 N ATOM 686 CA PRO A 43 7.789 -13.343 -2.205 1.00 0.00 C ATOM 687 C PRO A 43 6.776 -12.756 -1.228 1.00 0.00 C ATOM 688 O PRO A 43 6.819 -11.565 -0.916 1.00 0.00 O ATOM 689 CB PRO A 43 9.074 -13.736 -1.472 1.00 0.00 C ATOM 690 CG PRO A 43 10.168 -13.434 -2.436 1.00 0.00 C ATOM 691 CD PRO A 43 9.717 -12.267 -3.243 1.00 0.00 C ATOM 0 HA PRO A 43 7.276 -14.182 -2.675 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.192 -13.169 -0.549 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.067 -14.791 -1.199 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.095 -13.206 -1.910 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.368 -14.293 -3.076 1.00 0.00 H new ATOM 0 HD2 PRO A 43 10.075 -11.327 -2.824 1.00 0.00 H new ATOM 0 HD3 PRO A 43 10.086 -12.321 -4.267 1.00 0.00 H new ATOM 699 N ARG A 44 5.867 -13.598 -0.748 1.00 0.00 N ATOM 700 CA ARG A 44 4.843 -13.161 0.193 1.00 0.00 C ATOM 701 C ARG A 44 5.470 -12.435 1.380 1.00 0.00 C ATOM 702 O ARG A 44 4.999 -11.384 1.815 1.00 0.00 O ATOM 703 CB ARG A 44 4.030 -14.359 0.687 1.00 0.00 C ATOM 704 CG ARG A 44 3.927 -15.486 -0.329 1.00 0.00 C ATOM 705 CD ARG A 44 2.839 -16.478 0.049 1.00 0.00 C ATOM 706 NE ARG A 44 2.343 -17.214 -1.111 1.00 0.00 N ATOM 707 CZ ARG A 44 1.459 -18.203 -1.032 1.00 0.00 C ATOM 708 NH1 ARG A 44 0.977 -18.572 0.147 1.00 0.00 N ATOM 709 NH2 ARG A 44 1.056 -18.824 -2.133 1.00 0.00 N ATOM 0 H ARG A 44 5.819 -14.586 -0.995 1.00 0.00 H new ATOM 0 HA ARG A 44 4.180 -12.469 -0.326 1.00 0.00 H new ATOM 0 HB2 ARG A 44 4.485 -14.744 1.600 1.00 0.00 H new ATOM 0 HB3 ARG A 44 3.026 -14.023 0.948 1.00 0.00 H new ATOM 0 HG2 ARG A 44 3.716 -15.071 -1.315 1.00 0.00 H new ATOM 0 HG3 ARG A 44 4.884 -16.003 -0.399 1.00 0.00 H new ATOM 0 HD2 ARG A 44 3.229 -17.181 0.785 1.00 0.00 H new ATOM 0 HD3 ARG A 44 2.013 -15.947 0.522 1.00 0.00 H new ATOM 0 HE ARG A 44 2.695 -16.955 -2.033 1.00 0.00 H new ATOM 0 HH11 ARG A 44 1.285 -18.096 0.995 1.00 0.00 H new ATOM 0 HH12 ARG A 44 0.299 -19.331 0.206 1.00 0.00 H new ATOM 0 HH21 ARG A 44 1.425 -18.542 -3.041 1.00 0.00 H new ATOM 0 HH22 ARG A 44 0.377 -19.583 -2.071 1.00 0.00 H new ATOM 723 N PRO A 45 6.557 -13.007 1.918 1.00 0.00 N ATOM 724 CA PRO A 45 7.272 -12.431 3.061 1.00 0.00 C ATOM 725 C PRO A 45 7.962 -11.117 2.711 1.00 0.00 C ATOM 726 O PRO A 45 8.209 -10.285 3.583 1.00 0.00 O ATOM 727 CB PRO A 45 8.308 -13.503 3.408 1.00 0.00 C ATOM 728 CG PRO A 45 7.838 -14.727 2.701 1.00 0.00 C ATOM 729 CD PRO A 45 7.173 -14.260 1.450 1.00 0.00 C ATOM 0 HA PRO A 45 6.598 -12.188 3.883 1.00 0.00 H new ATOM 0 HB2 PRO A 45 9.305 -13.212 3.076 1.00 0.00 H new ATOM 0 HB3 PRO A 45 8.365 -13.665 4.484 1.00 0.00 H new ATOM 0 HG2 PRO A 45 8.673 -15.389 2.473 1.00 0.00 H new ATOM 0 HG3 PRO A 45 7.144 -15.292 3.323 1.00 0.00 H new ATOM 0 HD2 PRO A 45 7.884 -14.094 0.641 1.00 0.00 H new ATOM 0 HD3 PRO A 45 6.434 -14.973 1.084 1.00 0.00 H new ATOM 737 N GLU A 46 8.269 -10.938 1.430 1.00 0.00 N ATOM 738 CA GLU A 46 8.931 -9.724 0.967 1.00 0.00 C ATOM 739 C GLU A 46 7.936 -8.574 0.846 1.00 0.00 C ATOM 740 O GLU A 46 8.293 -7.409 1.022 1.00 0.00 O ATOM 741 CB GLU A 46 9.610 -9.970 -0.382 1.00 0.00 C ATOM 742 CG GLU A 46 11.049 -10.444 -0.262 1.00 0.00 C ATOM 743 CD GLU A 46 11.255 -11.394 0.902 1.00 0.00 C ATOM 744 OE1 GLU A 46 10.488 -12.373 1.012 1.00 0.00 O ATOM 745 OE2 GLU A 46 12.185 -11.157 1.702 1.00 0.00 O ATOM 0 H GLU A 46 8.070 -11.617 0.695 1.00 0.00 H new ATOM 0 HA GLU A 46 9.688 -9.450 1.702 1.00 0.00 H new ATOM 0 HB2 GLU A 46 9.037 -10.712 -0.938 1.00 0.00 H new ATOM 0 HB3 GLU A 46 9.587 -9.049 -0.964 1.00 0.00 H new ATOM 0 HG2 GLU A 46 11.343 -10.940 -1.187 1.00 0.00 H new ATOM 0 HG3 GLU A 46 11.703 -9.581 -0.142 1.00 0.00 H new ATOM 752 N ILE A 47 6.686 -8.910 0.542 1.00 0.00 N ATOM 753 CA ILE A 47 5.639 -7.907 0.398 1.00 0.00 C ATOM 754 C ILE A 47 4.986 -7.596 1.740 1.00 0.00 C ATOM 755 O ILE A 47 4.807 -6.432 2.100 1.00 0.00 O ATOM 756 CB ILE A 47 4.554 -8.364 -0.595 1.00 0.00 C ATOM 757 CG1 ILE A 47 5.196 -8.891 -1.880 1.00 0.00 C ATOM 758 CG2 ILE A 47 3.601 -7.219 -0.903 1.00 0.00 C ATOM 759 CD1 ILE A 47 4.224 -9.604 -2.793 1.00 0.00 C ATOM 0 H ILE A 47 6.375 -9.869 0.391 1.00 0.00 H new ATOM 0 HA ILE A 47 6.117 -7.006 0.012 1.00 0.00 H new ATOM 0 HB ILE A 47 3.983 -9.173 -0.139 1.00 0.00 H new ATOM 0 HG12 ILE A 47 5.645 -8.058 -2.420 1.00 0.00 H new ATOM 0 HG13 ILE A 47 6.004 -9.574 -1.619 1.00 0.00 H new ATOM 0 HG21 ILE A 47 2.840 -7.558 -1.606 1.00 0.00 H new ATOM 0 HG22 ILE A 47 3.122 -6.887 0.018 1.00 0.00 H new ATOM 0 HG23 ILE A 47 4.157 -6.391 -1.342 1.00 0.00 H new ATOM 0 HD11 ILE A 47 4.748 -9.950 -3.684 1.00 0.00 H new ATOM 0 HD12 ILE A 47 3.793 -10.458 -2.270 1.00 0.00 H new ATOM 0 HD13 ILE A 47 3.428 -8.918 -3.084 1.00 0.00 H new ATOM 771 N ILE A 48 4.635 -8.644 2.478 1.00 0.00 N ATOM 772 CA ILE A 48 4.005 -8.483 3.782 1.00 0.00 C ATOM 773 C ILE A 48 4.778 -7.493 4.647 1.00 0.00 C ATOM 774 O ILE A 48 4.206 -6.543 5.181 1.00 0.00 O ATOM 775 CB ILE A 48 3.901 -9.827 4.527 1.00 0.00 C ATOM 776 CG1 ILE A 48 2.995 -10.791 3.760 1.00 0.00 C ATOM 777 CG2 ILE A 48 3.379 -9.610 5.939 1.00 0.00 C ATOM 778 CD1 ILE A 48 3.274 -12.248 4.056 1.00 0.00 C ATOM 0 H ILE A 48 4.776 -9.614 2.195 1.00 0.00 H new ATOM 0 HA ILE A 48 3.001 -8.098 3.602 1.00 0.00 H new ATOM 0 HB ILE A 48 4.896 -10.268 4.592 1.00 0.00 H new ATOM 0 HG12 ILE A 48 1.956 -10.572 4.004 1.00 0.00 H new ATOM 0 HG13 ILE A 48 3.115 -10.616 2.691 1.00 0.00 H new ATOM 0 HG21 ILE A 48 3.311 -10.569 6.453 1.00 0.00 H new ATOM 0 HG22 ILE A 48 4.060 -8.955 6.482 1.00 0.00 H new ATOM 0 HG23 ILE A 48 2.391 -9.151 5.895 1.00 0.00 H new ATOM 0 HD11 ILE A 48 2.594 -12.873 3.477 1.00 0.00 H new ATOM 0 HD12 ILE A 48 4.303 -12.484 3.785 1.00 0.00 H new ATOM 0 HD13 ILE A 48 3.126 -12.438 5.119 1.00 0.00 H new ATOM 790 N GLN A 49 6.080 -7.722 4.780 1.00 0.00 N ATOM 791 CA GLN A 49 6.932 -6.850 5.580 1.00 0.00 C ATOM 792 C GLN A 49 6.877 -5.415 5.065 1.00 0.00 C ATOM 793 O GLN A 49 6.737 -4.472 5.843 1.00 0.00 O ATOM 794 CB GLN A 49 8.375 -7.356 5.563 1.00 0.00 C ATOM 795 CG GLN A 49 9.207 -6.862 6.736 1.00 0.00 C ATOM 796 CD GLN A 49 10.643 -7.342 6.676 1.00 0.00 C ATOM 797 OE1 GLN A 49 10.906 -8.524 6.451 1.00 0.00 O ATOM 798 NE2 GLN A 49 11.583 -6.425 6.877 1.00 0.00 N ATOM 0 H GLN A 49 6.568 -8.504 4.344 1.00 0.00 H new ATOM 0 HA GLN A 49 6.563 -6.863 6.605 1.00 0.00 H new ATOM 0 HB2 GLN A 49 8.369 -8.446 5.566 1.00 0.00 H new ATOM 0 HB3 GLN A 49 8.850 -7.042 4.634 1.00 0.00 H new ATOM 0 HG2 GLN A 49 9.193 -5.772 6.753 1.00 0.00 H new ATOM 0 HG3 GLN A 49 8.753 -7.202 7.667 1.00 0.00 H new ATOM 0 HE21 GLN A 49 11.320 -5.457 7.060 1.00 0.00 H new ATOM 0 HE22 GLN A 49 12.568 -6.689 6.848 1.00 0.00 H new ATOM 807 N TRP A 50 6.989 -5.259 3.751 1.00 0.00 N ATOM 808 CA TRP A 50 6.952 -3.938 3.133 1.00 0.00 C ATOM 809 C TRP A 50 5.819 -3.098 3.710 1.00 0.00 C ATOM 810 O TRP A 50 6.032 -1.968 4.150 1.00 0.00 O ATOM 811 CB TRP A 50 6.788 -4.067 1.617 1.00 0.00 C ATOM 812 CG TRP A 50 6.765 -2.746 0.909 1.00 0.00 C ATOM 813 CD1 TRP A 50 7.841 -2.055 0.428 1.00 0.00 C ATOM 814 CD2 TRP A 50 5.610 -1.958 0.603 1.00 0.00 C ATOM 815 NE1 TRP A 50 7.423 -0.884 -0.158 1.00 0.00 N ATOM 816 CE2 TRP A 50 6.059 -0.802 -0.065 1.00 0.00 C ATOM 817 CE3 TRP A 50 4.240 -2.117 0.826 1.00 0.00 C ATOM 818 CZ2 TRP A 50 5.186 0.188 -0.508 1.00 0.00 C ATOM 819 CZ3 TRP A 50 3.374 -1.134 0.385 1.00 0.00 C ATOM 820 CH2 TRP A 50 3.850 0.006 -0.276 1.00 0.00 C ATOM 0 H TRP A 50 7.106 -6.030 3.093 1.00 0.00 H new ATOM 0 HA TRP A 50 7.896 -3.437 3.348 1.00 0.00 H new ATOM 0 HB2 TRP A 50 7.605 -4.670 1.220 1.00 0.00 H new ATOM 0 HB3 TRP A 50 5.863 -4.602 1.403 1.00 0.00 H new ATOM 0 HD1 TRP A 50 8.868 -2.381 0.498 1.00 0.00 H new ATOM 0 HE1 TRP A 50 8.030 -0.189 -0.592 1.00 0.00 H new ATOM 0 HE3 TRP A 50 3.864 -2.993 1.334 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 5.550 1.068 -1.017 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 2.313 -1.247 0.553 1.00 0.00 H new ATOM 0 HH2 TRP A 50 3.148 0.756 -0.609 1.00 0.00 H new ATOM 831 N PHE A 51 4.613 -3.656 3.706 1.00 0.00 N ATOM 832 CA PHE A 51 3.445 -2.957 4.229 1.00 0.00 C ATOM 833 C PHE A 51 3.717 -2.416 5.629 1.00 0.00 C ATOM 834 O PHE A 51 3.412 -1.263 5.931 1.00 0.00 O ATOM 835 CB PHE A 51 2.234 -3.893 4.258 1.00 0.00 C ATOM 836 CG PHE A 51 1.491 -3.952 2.954 1.00 0.00 C ATOM 837 CD1 PHE A 51 1.914 -4.794 1.938 1.00 0.00 C ATOM 838 CD2 PHE A 51 0.370 -3.166 2.744 1.00 0.00 C ATOM 839 CE1 PHE A 51 1.232 -4.851 0.737 1.00 0.00 C ATOM 840 CE2 PHE A 51 -0.316 -3.219 1.546 1.00 0.00 C ATOM 841 CZ PHE A 51 0.116 -4.062 0.540 1.00 0.00 C ATOM 0 H PHE A 51 4.419 -4.591 3.346 1.00 0.00 H new ATOM 0 HA PHE A 51 3.230 -2.117 3.569 1.00 0.00 H new ATOM 0 HB2 PHE A 51 2.567 -4.897 4.523 1.00 0.00 H new ATOM 0 HB3 PHE A 51 1.551 -3.566 5.042 1.00 0.00 H new ATOM 0 HD1 PHE A 51 2.787 -5.413 2.086 1.00 0.00 H new ATOM 0 HD2 PHE A 51 0.028 -2.504 3.526 1.00 0.00 H new ATOM 0 HE1 PHE A 51 1.572 -5.512 -0.047 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -1.189 -2.602 1.396 1.00 0.00 H new ATOM 0 HZ PHE A 51 -0.418 -4.104 -0.398 1.00 0.00 H new ATOM 851 N GLY A 52 4.293 -3.258 6.481 1.00 0.00 N ATOM 852 CA GLY A 52 4.596 -2.847 7.840 1.00 0.00 C ATOM 853 C GLY A 52 5.416 -1.574 7.891 1.00 0.00 C ATOM 854 O GLY A 52 5.003 -0.585 8.498 1.00 0.00 O ATOM 0 H GLY A 52 4.555 -4.217 6.255 1.00 0.00 H new ATOM 0 HA2 GLY A 52 3.665 -2.698 8.387 1.00 0.00 H new ATOM 0 HA3 GLY A 52 5.139 -3.646 8.345 1.00 0.00 H new ATOM 858 N ASP A 53 6.581 -1.596 7.254 1.00 0.00 N ATOM 859 CA ASP A 53 7.462 -0.435 7.229 1.00 0.00 C ATOM 860 C ASP A 53 6.771 0.758 6.576 1.00 0.00 C ATOM 861 O ASP A 53 6.950 1.901 6.997 1.00 0.00 O ATOM 862 CB ASP A 53 8.755 -0.764 6.481 1.00 0.00 C ATOM 863 CG ASP A 53 9.938 0.037 6.989 1.00 0.00 C ATOM 864 OD1 ASP A 53 10.582 -0.408 7.962 1.00 0.00 O ATOM 865 OD2 ASP A 53 10.220 1.108 6.413 1.00 0.00 O ATOM 0 H ASP A 53 6.938 -2.406 6.747 1.00 0.00 H new ATOM 0 HA ASP A 53 7.705 -0.172 8.259 1.00 0.00 H new ATOM 0 HB2 ASP A 53 8.970 -1.828 6.583 1.00 0.00 H new ATOM 0 HB3 ASP A 53 8.616 -0.567 5.418 1.00 0.00 H new ATOM 870 N THR A 54 5.981 0.484 5.542 1.00 0.00 N ATOM 871 CA THR A 54 5.264 1.534 4.829 1.00 0.00 C ATOM 872 C THR A 54 4.469 2.409 5.791 1.00 0.00 C ATOM 873 O THR A 54 4.520 3.636 5.716 1.00 0.00 O ATOM 874 CB THR A 54 4.306 0.945 3.776 1.00 0.00 C ATOM 875 OG1 THR A 54 5.041 0.165 2.826 1.00 0.00 O ATOM 876 CG2 THR A 54 3.548 2.050 3.056 1.00 0.00 C ATOM 0 H THR A 54 5.822 -0.456 5.180 1.00 0.00 H new ATOM 0 HA THR A 54 6.015 2.143 4.326 1.00 0.00 H new ATOM 0 HB THR A 54 3.586 0.307 4.288 1.00 0.00 H new ATOM 0 HG1 THR A 54 5.228 -0.720 3.204 1.00 0.00 H new ATOM 0 HG21 THR A 54 2.878 1.610 2.317 1.00 0.00 H new ATOM 0 HG22 THR A 54 2.966 2.622 3.778 1.00 0.00 H new ATOM 0 HG23 THR A 54 4.256 2.710 2.556 1.00 0.00 H new ATOM 884 N ARG A 55 3.734 1.769 6.695 1.00 0.00 N ATOM 885 CA ARG A 55 2.927 2.490 7.672 1.00 0.00 C ATOM 886 C ARG A 55 3.783 3.472 8.466 1.00 0.00 C ATOM 887 O ARG A 55 3.450 4.652 8.577 1.00 0.00 O ATOM 888 CB ARG A 55 2.244 1.507 8.625 1.00 0.00 C ATOM 889 CG ARG A 55 0.997 0.861 8.042 1.00 0.00 C ATOM 890 CD ARG A 55 0.200 0.127 9.109 1.00 0.00 C ATOM 891 NE ARG A 55 -0.141 0.995 10.233 1.00 0.00 N ATOM 892 CZ ARG A 55 -1.174 1.830 10.229 1.00 0.00 C ATOM 893 NH1 ARG A 55 -1.964 1.908 9.167 1.00 0.00 N ATOM 894 NH2 ARG A 55 -1.419 2.588 11.290 1.00 0.00 N ATOM 0 H ARG A 55 3.681 0.753 6.771 1.00 0.00 H new ATOM 0 HA ARG A 55 2.165 3.053 7.132 1.00 0.00 H new ATOM 0 HB2 ARG A 55 2.954 0.726 8.898 1.00 0.00 H new ATOM 0 HB3 ARG A 55 1.977 2.030 9.543 1.00 0.00 H new ATOM 0 HG2 ARG A 55 0.372 1.625 7.580 1.00 0.00 H new ATOM 0 HG3 ARG A 55 1.281 0.163 7.254 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -0.714 -0.271 8.669 1.00 0.00 H new ATOM 0 HD3 ARG A 55 0.777 -0.724 9.471 1.00 0.00 H new ATOM 0 HE ARG A 55 0.446 0.958 11.066 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -1.779 1.326 8.350 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -2.756 2.550 9.167 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -0.814 2.530 12.109 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -2.212 3.229 11.287 1.00 0.00 H new ATOM 908 N TYR A 56 4.886 2.977 9.016 1.00 0.00 N ATOM 909 CA TYR A 56 5.789 3.810 9.801 1.00 0.00 C ATOM 910 C TYR A 56 6.038 5.147 9.109 1.00 0.00 C ATOM 911 O TYR A 56 5.794 6.209 9.680 1.00 0.00 O ATOM 912 CB TYR A 56 7.117 3.086 10.030 1.00 0.00 C ATOM 913 CG TYR A 56 8.293 4.019 10.208 1.00 0.00 C ATOM 914 CD1 TYR A 56 8.290 4.990 11.202 1.00 0.00 C ATOM 915 CD2 TYR A 56 9.407 3.930 9.383 1.00 0.00 C ATOM 916 CE1 TYR A 56 9.362 5.845 11.369 1.00 0.00 C ATOM 917 CE2 TYR A 56 10.484 4.780 9.543 1.00 0.00 C ATOM 918 CZ TYR A 56 10.457 5.736 10.536 1.00 0.00 C ATOM 919 OH TYR A 56 11.527 6.586 10.700 1.00 0.00 O ATOM 0 H TYR A 56 5.176 2.003 8.933 1.00 0.00 H new ATOM 0 HA TYR A 56 5.318 4.003 10.765 1.00 0.00 H new ATOM 0 HB2 TYR A 56 7.029 2.454 10.914 1.00 0.00 H new ATOM 0 HB3 TYR A 56 7.312 2.427 9.184 1.00 0.00 H new ATOM 0 HD1 TYR A 56 7.435 5.078 11.855 1.00 0.00 H new ATOM 0 HD2 TYR A 56 9.431 3.183 8.603 1.00 0.00 H new ATOM 0 HE1 TYR A 56 9.343 6.594 12.147 1.00 0.00 H new ATOM 0 HE2 TYR A 56 11.343 4.696 8.894 1.00 0.00 H new ATOM 0 HH TYR A 56 12.216 6.377 10.035 1.00 0.00 H new ATOM 929 N ALA A 57 6.526 5.084 7.874 1.00 0.00 N ATOM 930 CA ALA A 57 6.806 6.288 7.102 1.00 0.00 C ATOM 931 C ALA A 57 5.572 7.179 7.007 1.00 0.00 C ATOM 932 O ALA A 57 5.630 8.372 7.306 1.00 0.00 O ATOM 933 CB ALA A 57 7.302 5.919 5.712 1.00 0.00 C ATOM 0 H ALA A 57 6.735 4.212 7.387 1.00 0.00 H new ATOM 0 HA ALA A 57 7.586 6.848 7.618 1.00 0.00 H new ATOM 0 HB1 ALA A 57 7.507 6.828 5.146 1.00 0.00 H new ATOM 0 HB2 ALA A 57 8.215 5.330 5.796 1.00 0.00 H new ATOM 0 HB3 ALA A 57 6.539 5.335 5.197 1.00 0.00 H new ATOM 939 N LEU A 58 4.456 6.592 6.588 1.00 0.00 N ATOM 940 CA LEU A 58 3.207 7.334 6.452 1.00 0.00 C ATOM 941 C LEU A 58 2.866 8.068 7.745 1.00 0.00 C ATOM 942 O LEU A 58 2.828 9.298 7.782 1.00 0.00 O ATOM 943 CB LEU A 58 2.067 6.386 6.075 1.00 0.00 C ATOM 944 CG LEU A 58 0.652 6.949 6.212 1.00 0.00 C ATOM 945 CD1 LEU A 58 0.290 7.785 4.994 1.00 0.00 C ATOM 946 CD2 LEU A 58 -0.354 5.824 6.407 1.00 0.00 C ATOM 0 H LEU A 58 4.390 5.606 6.337 1.00 0.00 H new ATOM 0 HA LEU A 58 3.336 8.072 5.660 1.00 0.00 H new ATOM 0 HB2 LEU A 58 2.212 6.069 5.042 1.00 0.00 H new ATOM 0 HB3 LEU A 58 2.143 5.494 6.696 1.00 0.00 H new ATOM 0 HG LEU A 58 0.622 7.592 7.091 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -0.720 8.177 5.109 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.992 8.613 4.899 1.00 0.00 H new ATOM 0 HD13 LEU A 58 0.338 7.164 4.099 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -1.355 6.244 6.503 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -0.322 5.154 5.548 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -0.106 5.267 7.311 1.00 0.00 H new ATOM 958 N LYS A 59 2.621 7.306 8.805 1.00 0.00 N ATOM 959 CA LYS A 59 2.287 7.882 10.102 1.00 0.00 C ATOM 960 C LYS A 59 3.139 9.115 10.385 1.00 0.00 C ATOM 961 O LYS A 59 2.652 10.107 10.929 1.00 0.00 O ATOM 962 CB LYS A 59 2.486 6.846 11.211 1.00 0.00 C ATOM 963 CG LYS A 59 2.292 7.406 12.609 1.00 0.00 C ATOM 964 CD LYS A 59 3.583 7.986 13.162 1.00 0.00 C ATOM 965 CE LYS A 59 3.466 8.289 14.648 1.00 0.00 C ATOM 966 NZ LYS A 59 2.466 9.359 14.918 1.00 0.00 N ATOM 0 H LYS A 59 2.648 6.286 8.791 1.00 0.00 H new ATOM 0 HA LYS A 59 1.240 8.183 10.079 1.00 0.00 H new ATOM 0 HB2 LYS A 59 1.787 6.024 11.058 1.00 0.00 H new ATOM 0 HB3 LYS A 59 3.490 6.430 11.132 1.00 0.00 H new ATOM 0 HG2 LYS A 59 1.524 8.179 12.589 1.00 0.00 H new ATOM 0 HG3 LYS A 59 1.933 6.618 13.271 1.00 0.00 H new ATOM 0 HD2 LYS A 59 4.399 7.283 12.996 1.00 0.00 H new ATOM 0 HD3 LYS A 59 3.834 8.899 12.622 1.00 0.00 H new ATOM 0 HE2 LYS A 59 3.181 7.383 15.182 1.00 0.00 H new ATOM 0 HE3 LYS A 59 4.438 8.595 15.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 2.415 9.537 15.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 2.751 10.232 14.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 1.533 9.057 14.572 1.00 0.00 H new ATOM 980 N HIS A 60 4.413 9.047 10.011 1.00 0.00 N ATOM 981 CA HIS A 60 5.332 10.160 10.223 1.00 0.00 C ATOM 982 C HIS A 60 5.157 11.222 9.142 1.00 0.00 C ATOM 983 O HIS A 60 5.351 12.412 9.389 1.00 0.00 O ATOM 984 CB HIS A 60 6.777 9.660 10.234 1.00 0.00 C ATOM 985 CG HIS A 60 7.194 9.064 11.543 1.00 0.00 C ATOM 986 ND1 HIS A 60 8.030 9.707 12.431 1.00 0.00 N ATOM 987 CD2 HIS A 60 6.883 7.876 12.114 1.00 0.00 C ATOM 988 CE1 HIS A 60 8.217 8.940 13.491 1.00 0.00 C ATOM 989 NE2 HIS A 60 7.532 7.823 13.323 1.00 0.00 N ATOM 0 H HIS A 60 4.832 8.234 9.560 1.00 0.00 H new ATOM 0 HA HIS A 60 5.103 10.609 11.189 1.00 0.00 H new ATOM 0 HB2 HIS A 60 6.901 8.914 9.449 1.00 0.00 H new ATOM 0 HB3 HIS A 60 7.442 10.490 9.994 1.00 0.00 H new ATOM 0 HD2 HIS A 60 6.244 7.112 11.696 1.00 0.00 H new ATOM 0 HE1 HIS A 60 8.826 9.185 14.349 1.00 0.00 H new ATOM 0 HE2 HIS A 60 7.492 7.047 13.984 1.00 0.00 H new ATOM 998 N GLY A 61 4.790 10.784 7.941 1.00 0.00 N ATOM 999 CA GLY A 61 4.597 11.709 6.841 1.00 0.00 C ATOM 1000 C GLY A 61 5.738 11.671 5.844 1.00 0.00 C ATOM 1001 O GLY A 61 6.173 12.711 5.349 1.00 0.00 O ATOM 0 H GLY A 61 4.623 9.804 7.711 1.00 0.00 H new ATOM 0 HA2 GLY A 61 3.664 11.471 6.330 1.00 0.00 H new ATOM 0 HA3 GLY A 61 4.496 12.720 7.234 1.00 0.00 H new ATOM 1005 N GLN A 62 6.224 10.470 5.549 1.00 0.00 N ATOM 1006 CA GLN A 62 7.323 10.301 4.606 1.00 0.00 C ATOM 1007 C GLN A 62 6.798 10.029 3.200 1.00 0.00 C ATOM 1008 O GLN A 62 7.234 10.652 2.231 1.00 0.00 O ATOM 1009 CB GLN A 62 8.235 9.158 5.052 1.00 0.00 C ATOM 1010 CG GLN A 62 9.196 9.545 6.165 1.00 0.00 C ATOM 1011 CD GLN A 62 9.879 10.874 5.910 1.00 0.00 C ATOM 1012 OE1 GLN A 62 10.442 11.101 4.839 1.00 0.00 O ATOM 1013 NE2 GLN A 62 9.833 11.762 6.896 1.00 0.00 N ATOM 0 H GLN A 62 5.874 9.600 5.949 1.00 0.00 H new ATOM 0 HA GLN A 62 7.897 11.228 4.587 1.00 0.00 H new ATOM 0 HB2 GLN A 62 7.620 8.324 5.388 1.00 0.00 H new ATOM 0 HB3 GLN A 62 8.808 8.806 4.194 1.00 0.00 H new ATOM 0 HG2 GLN A 62 8.652 9.595 7.108 1.00 0.00 H new ATOM 0 HG3 GLN A 62 9.952 8.767 6.274 1.00 0.00 H new ATOM 0 HE21 GLN A 62 9.355 11.532 7.767 1.00 0.00 H new ATOM 0 HE22 GLN A 62 10.275 12.674 6.782 1.00 0.00 H new ATOM 1022 N LEU A 63 5.859 9.095 3.095 1.00 0.00 N ATOM 1023 CA LEU A 63 5.273 8.740 1.807 1.00 0.00 C ATOM 1024 C LEU A 63 4.894 9.989 1.018 1.00 0.00 C ATOM 1025 O LEU A 63 4.056 10.780 1.452 1.00 0.00 O ATOM 1026 CB LEU A 63 4.041 7.858 2.011 1.00 0.00 C ATOM 1027 CG LEU A 63 4.293 6.350 2.049 1.00 0.00 C ATOM 1028 CD1 LEU A 63 5.305 6.005 3.131 1.00 0.00 C ATOM 1029 CD2 LEU A 63 2.990 5.597 2.275 1.00 0.00 C ATOM 0 H LEU A 63 5.487 8.570 3.886 1.00 0.00 H new ATOM 0 HA LEU A 63 6.019 8.186 1.237 1.00 0.00 H new ATOM 0 HB2 LEU A 63 3.561 8.149 2.945 1.00 0.00 H new ATOM 0 HB3 LEU A 63 3.332 8.068 1.210 1.00 0.00 H new ATOM 0 HG LEU A 63 4.703 6.045 1.086 1.00 0.00 H new ATOM 0 HD11 LEU A 63 5.472 4.928 3.143 1.00 0.00 H new ATOM 0 HD12 LEU A 63 6.246 6.515 2.925 1.00 0.00 H new ATOM 0 HD13 LEU A 63 4.924 6.324 4.101 1.00 0.00 H new ATOM 0 HD21 LEU A 63 3.188 4.525 2.299 1.00 0.00 H new ATOM 0 HD22 LEU A 63 2.551 5.906 3.224 1.00 0.00 H new ATOM 0 HD23 LEU A 63 2.296 5.819 1.464 1.00 0.00 H new ATOM 1041 N LYS A 64 5.515 10.160 -0.144 1.00 0.00 N ATOM 1042 CA LYS A 64 5.241 11.310 -0.997 1.00 0.00 C ATOM 1043 C LYS A 64 4.014 11.062 -1.868 1.00 0.00 C ATOM 1044 O LYS A 64 3.354 12.003 -2.310 1.00 0.00 O ATOM 1045 CB LYS A 64 6.453 11.617 -1.879 1.00 0.00 C ATOM 1046 CG LYS A 64 6.589 13.088 -2.236 1.00 0.00 C ATOM 1047 CD LYS A 64 5.848 13.421 -3.520 1.00 0.00 C ATOM 1048 CE LYS A 64 5.415 14.879 -3.551 1.00 0.00 C ATOM 1049 NZ LYS A 64 4.222 15.122 -2.694 1.00 0.00 N ATOM 0 H LYS A 64 6.212 9.516 -0.517 1.00 0.00 H new ATOM 0 HA LYS A 64 5.041 12.167 -0.355 1.00 0.00 H new ATOM 0 HB2 LYS A 64 7.357 11.291 -1.365 1.00 0.00 H new ATOM 0 HB3 LYS A 64 6.381 11.034 -2.797 1.00 0.00 H new ATOM 0 HG2 LYS A 64 6.200 13.699 -1.421 1.00 0.00 H new ATOM 0 HG3 LYS A 64 7.644 13.340 -2.348 1.00 0.00 H new ATOM 0 HD2 LYS A 64 6.490 13.212 -4.376 1.00 0.00 H new ATOM 0 HD3 LYS A 64 4.973 12.778 -3.613 1.00 0.00 H new ATOM 0 HE2 LYS A 64 6.238 15.509 -3.215 1.00 0.00 H new ATOM 0 HE3 LYS A 64 5.190 15.169 -4.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 3.525 15.686 -3.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 3.798 14.212 -2.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 4.509 15.638 -1.838 1.00 0.00 H new ATOM 1063 N TRP A 65 3.714 9.791 -2.110 1.00 0.00 N ATOM 1064 CA TRP A 65 2.565 9.420 -2.928 1.00 0.00 C ATOM 1065 C TRP A 65 1.293 9.369 -2.089 1.00 0.00 C ATOM 1066 O TRP A 65 0.197 9.624 -2.588 1.00 0.00 O ATOM 1067 CB TRP A 65 2.804 8.065 -3.596 1.00 0.00 C ATOM 1068 CG TRP A 65 3.506 7.081 -2.709 1.00 0.00 C ATOM 1069 CD1 TRP A 65 4.849 7.000 -2.476 1.00 0.00 C ATOM 1070 CD2 TRP A 65 2.900 6.038 -1.938 1.00 0.00 C ATOM 1071 NE1 TRP A 65 5.115 5.969 -1.607 1.00 0.00 N ATOM 1072 CE2 TRP A 65 3.936 5.364 -1.262 1.00 0.00 C ATOM 1073 CE3 TRP A 65 1.583 5.608 -1.752 1.00 0.00 C ATOM 1074 CZ2 TRP A 65 3.693 4.285 -0.416 1.00 0.00 C ATOM 1075 CZ3 TRP A 65 1.344 4.537 -0.913 1.00 0.00 C ATOM 1076 CH2 TRP A 65 2.394 3.886 -0.252 1.00 0.00 C ATOM 0 H TRP A 65 4.250 9.001 -1.752 1.00 0.00 H new ATOM 0 HA TRP A 65 2.439 10.180 -3.699 1.00 0.00 H new ATOM 0 HB2 TRP A 65 1.846 7.646 -3.905 1.00 0.00 H new ATOM 0 HB3 TRP A 65 3.394 8.213 -4.501 1.00 0.00 H new ATOM 0 HD1 TRP A 65 5.593 7.651 -2.911 1.00 0.00 H new ATOM 0 HE1 TRP A 65 6.040 5.698 -1.273 1.00 0.00 H new ATOM 0 HE3 TRP A 65 0.767 6.104 -2.255 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 4.501 3.781 0.093 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 0.330 4.196 -0.764 1.00 0.00 H new ATOM 0 HH2 TRP A 65 2.174 3.053 0.400 1.00 0.00 H new ATOM 1087 N PHE A 66 1.445 9.037 -0.811 1.00 0.00 N ATOM 1088 CA PHE A 66 0.308 8.952 0.098 1.00 0.00 C ATOM 1089 C PHE A 66 -0.130 10.341 0.553 1.00 0.00 C ATOM 1090 O PHE A 66 0.699 11.183 0.900 1.00 0.00 O ATOM 1091 CB PHE A 66 0.662 8.093 1.314 1.00 0.00 C ATOM 1092 CG PHE A 66 -0.515 7.368 1.899 1.00 0.00 C ATOM 1093 CD1 PHE A 66 -1.623 8.068 2.350 1.00 0.00 C ATOM 1094 CD2 PHE A 66 -0.515 5.986 2.000 1.00 0.00 C ATOM 1095 CE1 PHE A 66 -2.708 7.404 2.889 1.00 0.00 C ATOM 1096 CE2 PHE A 66 -1.597 5.317 2.537 1.00 0.00 C ATOM 1097 CZ PHE A 66 -2.695 6.026 2.984 1.00 0.00 C ATOM 0 H PHE A 66 2.345 8.822 -0.381 1.00 0.00 H new ATOM 0 HA PHE A 66 -0.519 8.487 -0.438 1.00 0.00 H new ATOM 0 HB2 PHE A 66 1.420 7.365 1.026 1.00 0.00 H new ATOM 0 HB3 PHE A 66 1.105 8.728 2.081 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -1.638 9.146 2.279 1.00 0.00 H new ATOM 0 HD2 PHE A 66 0.341 5.426 1.655 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -3.565 7.962 3.236 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -1.585 4.239 2.608 1.00 0.00 H new ATOM 0 HZ PHE A 66 -3.541 5.504 3.407 1.00 0.00 H new