USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 114 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 Single : A 75 GLN : amide:sc= -0.236 K(o=-0.24,f=-1.1) USER MOD Single : A 77 HIS : no HD1:sc= -0.214 K(o=-0.21,f=-0.77) USER MOD Single : A 83 GLN : amide:sc= -0.0845 K(o=-0.085,f=-1.6!) USER MOD Single : A 85 HIS : no HD1:sc= -0.0165 X(o=-0.016,f=-0.25) USER MOD Single : A 91 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 196 N GLY A 72 1.963 -9.198 1.428 1.00 0.00 N ATOM 197 CA GLY A 72 1.363 -8.432 0.350 1.00 0.00 C ATOM 198 C GLY A 72 1.572 -6.939 0.514 1.00 0.00 C ATOM 199 O GLY A 72 2.488 -6.505 1.212 1.00 0.00 O ATOM 0 HA2 GLY A 72 1.789 -8.753 -0.601 1.00 0.00 H new ATOM 0 HA3 GLY A 72 0.295 -8.644 0.309 1.00 0.00 H new ATOM 203 N TRP A 73 0.723 -6.154 -0.140 1.00 0.00 N ATOM 204 CA TRP A 73 0.818 -4.699 -0.075 1.00 0.00 C ATOM 205 C TRP A 73 -0.565 -4.063 -0.153 1.00 0.00 C ATOM 206 O TRP A 73 -1.131 -3.653 0.861 1.00 0.00 O ATOM 207 CB TRP A 73 1.705 -4.167 -1.210 1.00 0.00 C ATOM 208 CG TRP A 73 1.756 -5.071 -2.407 1.00 0.00 C ATOM 209 CD1 TRP A 73 2.286 -6.327 -2.461 1.00 0.00 C ATOM 210 CD2 TRP A 73 1.256 -4.789 -3.720 1.00 0.00 C ATOM 211 NE1 TRP A 73 2.144 -6.847 -3.722 1.00 0.00 N ATOM 212 CE2 TRP A 73 1.515 -5.921 -4.515 1.00 0.00 C ATOM 213 CE3 TRP A 73 0.613 -3.692 -4.299 1.00 0.00 C ATOM 214 CZ2 TRP A 73 1.155 -5.985 -5.859 1.00 0.00 C ATOM 215 CZ3 TRP A 73 0.257 -3.756 -5.633 1.00 0.00 C ATOM 216 CH2 TRP A 73 0.528 -4.896 -6.400 1.00 0.00 C ATOM 0 H TRP A 73 -0.040 -6.501 -0.722 1.00 0.00 H new ATOM 0 HA TRP A 73 1.270 -4.432 0.880 1.00 0.00 H new ATOM 0 HB2 TRP A 73 1.337 -3.189 -1.519 1.00 0.00 H new ATOM 0 HB3 TRP A 73 2.717 -4.022 -0.831 1.00 0.00 H new ATOM 0 HD1 TRP A 73 2.750 -6.838 -1.631 1.00 0.00 H new ATOM 0 HE1 TRP A 73 2.455 -7.771 -4.021 1.00 0.00 H new ATOM 0 HE3 TRP A 73 0.398 -2.810 -3.715 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 1.363 -6.863 -6.453 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -0.238 -2.913 -6.091 1.00 0.00 H new ATOM 0 HH2 TRP A 73 0.236 -4.916 -7.440 1.00 0.00 H new ATOM 227 N GLY A 74 -1.104 -3.989 -1.362 1.00 0.00 N ATOM 228 CA GLY A 74 -2.418 -3.407 -1.558 1.00 0.00 C ATOM 229 C GLY A 74 -3.488 -4.456 -1.789 1.00 0.00 C ATOM 230 O GLY A 74 -4.675 -4.194 -1.599 1.00 0.00 O ATOM 0 H GLY A 74 -0.653 -4.323 -2.214 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -2.681 -2.810 -0.685 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -2.388 -2.729 -2.411 1.00 0.00 H new ATOM 234 N GLN A 75 -3.068 -5.649 -2.200 1.00 0.00 N ATOM 235 CA GLN A 75 -4.000 -6.740 -2.457 1.00 0.00 C ATOM 236 C GLN A 75 -4.696 -7.176 -1.168 1.00 0.00 C ATOM 237 O GLN A 75 -4.156 -7.008 -0.075 1.00 0.00 O ATOM 238 CB GLN A 75 -3.268 -7.929 -3.083 1.00 0.00 C ATOM 239 CG GLN A 75 -2.285 -8.606 -2.141 1.00 0.00 C ATOM 240 CD GLN A 75 -1.328 -9.534 -2.864 1.00 0.00 C ATOM 241 OE1 GLN A 75 -1.441 -9.742 -4.071 1.00 0.00 O ATOM 242 NE2 GLN A 75 -0.379 -10.097 -2.125 1.00 0.00 N ATOM 0 H GLN A 75 -2.089 -5.884 -2.362 1.00 0.00 H new ATOM 0 HA GLN A 75 -4.757 -6.381 -3.155 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -4.003 -8.662 -3.416 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -2.733 -7.589 -3.970 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -1.714 -7.845 -1.609 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -2.837 -9.172 -1.391 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -0.323 -9.895 -1.127 1.00 0.00 H new ATOM 0 HE22 GLN A 75 0.294 -10.731 -2.556 1.00 0.00 H new ATOM 251 N PRO A 76 -5.907 -7.746 -1.283 1.00 0.00 N ATOM 252 CA PRO A 76 -6.674 -8.207 -0.122 1.00 0.00 C ATOM 253 C PRO A 76 -6.050 -9.430 0.538 1.00 0.00 C ATOM 254 O PRO A 76 -5.564 -10.335 -0.142 1.00 0.00 O ATOM 255 CB PRO A 76 -8.040 -8.562 -0.713 1.00 0.00 C ATOM 256 CG PRO A 76 -7.765 -8.874 -2.143 1.00 0.00 C ATOM 257 CD PRO A 76 -6.623 -7.985 -2.550 1.00 0.00 C ATOM 0 HA PRO A 76 -6.716 -7.450 0.661 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -8.484 -9.415 -0.200 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -8.741 -7.733 -0.616 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -7.505 -9.925 -2.270 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -8.644 -8.686 -2.759 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -5.982 -8.467 -3.289 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -6.977 -7.054 -2.993 1.00 0.00 H new ATOM 265 N HIS A 77 -6.068 -9.454 1.865 1.00 0.00 N ATOM 266 CA HIS A 77 -5.508 -10.570 2.618 1.00 0.00 C ATOM 267 C HIS A 77 -6.581 -11.611 2.914 1.00 0.00 C ATOM 268 O HIS A 77 -6.296 -12.806 2.996 1.00 0.00 O ATOM 269 CB HIS A 77 -4.886 -10.072 3.923 1.00 0.00 C ATOM 270 CG HIS A 77 -5.822 -9.254 4.758 1.00 0.00 C ATOM 271 ND1 HIS A 77 -6.756 -9.810 5.607 1.00 0.00 N ATOM 272 CD2 HIS A 77 -5.965 -7.911 4.871 1.00 0.00 C ATOM 273 CE1 HIS A 77 -7.433 -8.845 6.205 1.00 0.00 C ATOM 274 NE2 HIS A 77 -6.972 -7.685 5.776 1.00 0.00 N ATOM 0 H HIS A 77 -6.465 -8.713 2.443 1.00 0.00 H new ATOM 0 HA HIS A 77 -4.731 -11.035 2.012 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -4.548 -10.929 4.505 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -4.003 -9.476 3.691 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -5.394 -7.159 4.347 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -8.228 -8.982 6.923 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -7.310 -6.768 6.070 1.00 0.00 H new ATOM 283 N GLY A 78 -7.817 -11.148 3.073 1.00 0.00 N ATOM 284 CA GLY A 78 -8.918 -12.049 3.358 1.00 0.00 C ATOM 285 C GLY A 78 -10.007 -11.983 2.304 1.00 0.00 C ATOM 286 O GLY A 78 -10.627 -12.995 1.979 1.00 0.00 O ATOM 0 H GLY A 78 -8.076 -10.163 3.009 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -8.541 -13.070 3.424 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -9.343 -11.803 4.331 1.00 0.00 H new ATOM 290 N GLY A 79 -10.241 -10.788 1.771 1.00 0.00 N ATOM 291 CA GLY A 79 -11.263 -10.617 0.755 1.00 0.00 C ATOM 292 C GLY A 79 -11.001 -9.417 -0.136 1.00 0.00 C ATOM 293 O GLY A 79 -10.535 -9.564 -1.265 1.00 0.00 O ATOM 0 H GLY A 79 -9.741 -9.936 2.024 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -11.315 -11.517 0.142 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -12.234 -10.503 1.237 1.00 0.00 H new ATOM 297 N GLY A 80 -11.304 -8.227 0.374 1.00 0.00 N ATOM 298 CA GLY A 80 -11.093 -7.015 -0.396 1.00 0.00 C ATOM 299 C GLY A 80 -10.346 -5.952 0.385 1.00 0.00 C ATOM 300 O GLY A 80 -9.637 -6.259 1.343 1.00 0.00 O ATOM 0 H GLY A 80 -11.692 -8.081 1.306 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -10.535 -7.256 -1.301 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -12.057 -6.618 -0.713 1.00 0.00 H new ATOM 304 N TRP A 81 -10.503 -4.699 -0.031 1.00 0.00 N ATOM 305 CA TRP A 81 -9.833 -3.582 0.629 1.00 0.00 C ATOM 306 C TRP A 81 -10.699 -2.330 0.582 1.00 0.00 C ATOM 307 O TRP A 81 -11.342 -1.969 1.569 1.00 0.00 O ATOM 308 CB TRP A 81 -8.474 -3.306 -0.031 1.00 0.00 C ATOM 309 CG TRP A 81 -8.401 -3.748 -1.463 1.00 0.00 C ATOM 310 CD1 TRP A 81 -8.465 -5.030 -1.927 1.00 0.00 C ATOM 311 CD2 TRP A 81 -8.251 -2.912 -2.617 1.00 0.00 C ATOM 312 NE1 TRP A 81 -8.370 -5.045 -3.295 1.00 0.00 N ATOM 313 CE2 TRP A 81 -8.237 -3.756 -3.744 1.00 0.00 C ATOM 314 CE3 TRP A 81 -8.132 -1.532 -2.807 1.00 0.00 C ATOM 315 CZ2 TRP A 81 -8.106 -3.265 -5.040 1.00 0.00 C ATOM 316 CZ3 TRP A 81 -8.001 -1.046 -4.094 1.00 0.00 C ATOM 317 CH2 TRP A 81 -7.989 -1.911 -5.196 1.00 0.00 C ATOM 0 H TRP A 81 -11.088 -4.431 -0.822 1.00 0.00 H new ATOM 0 HA TRP A 81 -9.670 -3.853 1.672 1.00 0.00 H new ATOM 0 HB2 TRP A 81 -8.264 -2.238 0.022 1.00 0.00 H new ATOM 0 HB3 TRP A 81 -7.694 -3.813 0.537 1.00 0.00 H new ATOM 0 HD1 TRP A 81 -8.575 -5.907 -1.306 1.00 0.00 H new ATOM 0 HE1 TRP A 81 -8.394 -5.878 -3.882 1.00 0.00 H new ATOM 0 HE3 TRP A 81 -8.142 -0.858 -1.963 1.00 0.00 H new ATOM 0 HZ2 TRP A 81 -8.097 -3.929 -5.892 1.00 0.00 H new ATOM 0 HZ3 TRP A 81 -7.906 0.018 -4.253 1.00 0.00 H new ATOM 0 HH2 TRP A 81 -7.885 -1.500 -6.189 1.00 0.00 H new ATOM 328 N GLY A 82 -10.712 -1.673 -0.570 1.00 0.00 N ATOM 329 CA GLY A 82 -11.503 -0.468 -0.731 1.00 0.00 C ATOM 330 C GLY A 82 -12.745 -0.696 -1.571 1.00 0.00 C ATOM 331 O GLY A 82 -13.694 0.085 -1.509 1.00 0.00 O ATOM 0 H GLY A 82 -10.187 -1.954 -1.398 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -11.796 -0.096 0.251 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -10.891 0.305 -1.196 1.00 0.00 H new ATOM 335 N GLN A 83 -12.740 -1.767 -2.359 1.00 0.00 N ATOM 336 CA GLN A 83 -13.877 -2.091 -3.214 1.00 0.00 C ATOM 337 C GLN A 83 -15.141 -2.301 -2.383 1.00 0.00 C ATOM 338 O GLN A 83 -15.068 -2.661 -1.207 1.00 0.00 O ATOM 339 CB GLN A 83 -13.580 -3.344 -4.041 1.00 0.00 C ATOM 340 CG GLN A 83 -13.474 -4.613 -3.210 1.00 0.00 C ATOM 341 CD GLN A 83 -12.779 -5.739 -3.950 1.00 0.00 C ATOM 342 OE1 GLN A 83 -11.975 -5.501 -4.851 1.00 0.00 O ATOM 343 NE2 GLN A 83 -13.087 -6.974 -3.574 1.00 0.00 N ATOM 0 H GLN A 83 -11.963 -2.424 -2.423 1.00 0.00 H new ATOM 0 HA GLN A 83 -14.044 -1.251 -3.889 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -14.366 -3.472 -4.785 1.00 0.00 H new ATOM 0 HB3 GLN A 83 -12.647 -3.197 -4.585 1.00 0.00 H new ATOM 0 HG2 GLN A 83 -12.929 -4.397 -2.291 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -14.473 -4.937 -2.919 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -13.759 -7.125 -2.822 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -12.651 -7.772 -4.037 1.00 0.00 H new ATOM 352 N PRO A 84 -16.321 -2.080 -2.985 1.00 0.00 N ATOM 353 CA PRO A 84 -17.603 -2.249 -2.294 1.00 0.00 C ATOM 354 C PRO A 84 -17.915 -3.712 -2.003 1.00 0.00 C ATOM 355 O PRO A 84 -17.654 -4.589 -2.828 1.00 0.00 O ATOM 356 CB PRO A 84 -18.620 -1.671 -3.280 1.00 0.00 C ATOM 357 CG PRO A 84 -17.976 -1.810 -4.615 1.00 0.00 C ATOM 358 CD PRO A 84 -16.499 -1.650 -4.385 1.00 0.00 C ATOM 0 HA PRO A 84 -17.608 -1.758 -1.321 1.00 0.00 H new ATOM 0 HB2 PRO A 84 -19.564 -2.214 -3.238 1.00 0.00 H new ATOM 0 HB3 PRO A 84 -18.841 -0.628 -3.054 1.00 0.00 H new ATOM 0 HG2 PRO A 84 -18.199 -2.782 -5.056 1.00 0.00 H new ATOM 0 HG3 PRO A 84 -18.347 -1.054 -5.307 1.00 0.00 H new ATOM 0 HD2 PRO A 84 -15.917 -2.265 -5.071 1.00 0.00 H new ATOM 0 HD3 PRO A 84 -16.179 -0.618 -4.532 1.00 0.00 H new ATOM 366 N HIS A 85 -18.476 -3.970 -0.826 1.00 0.00 N ATOM 367 CA HIS A 85 -18.825 -5.329 -0.428 1.00 0.00 C ATOM 368 C HIS A 85 -20.274 -5.644 -0.782 1.00 0.00 C ATOM 369 O HIS A 85 -20.619 -6.793 -1.060 1.00 0.00 O ATOM 370 CB HIS A 85 -18.602 -5.514 1.074 1.00 0.00 C ATOM 371 CG HIS A 85 -17.161 -5.455 1.478 1.00 0.00 C ATOM 372 ND1 HIS A 85 -16.126 -5.747 0.615 1.00 0.00 N ATOM 373 CD2 HIS A 85 -16.584 -5.133 2.660 1.00 0.00 C ATOM 374 CE1 HIS A 85 -14.975 -5.610 1.249 1.00 0.00 C ATOM 375 NE2 HIS A 85 -15.226 -5.236 2.490 1.00 0.00 N ATOM 0 H HIS A 85 -18.698 -3.257 -0.132 1.00 0.00 H new ATOM 0 HA HIS A 85 -18.180 -6.019 -0.972 1.00 0.00 H new ATOM 0 HB2 HIS A 85 -19.153 -4.743 1.612 1.00 0.00 H new ATOM 0 HB3 HIS A 85 -19.017 -6.475 1.379 1.00 0.00 H new ATOM 0 HD2 HIS A 85 -17.097 -4.848 3.567 1.00 0.00 H new ATOM 0 HE1 HIS A 85 -13.996 -5.776 0.824 1.00 0.00 H new ATOM 0 HE2 HIS A 85 -14.524 -5.053 3.207 1.00 0.00 H new ATOM 384 N GLY A 86 -21.119 -4.619 -0.769 1.00 0.00 N ATOM 385 CA GLY A 86 -22.521 -4.809 -1.090 1.00 0.00 C ATOM 386 C GLY A 86 -23.128 -3.602 -1.778 1.00 0.00 C ATOM 387 O GLY A 86 -24.329 -3.359 -1.672 1.00 0.00 O ATOM 0 H GLY A 86 -20.858 -3.660 -0.542 1.00 0.00 H new ATOM 0 HA2 GLY A 86 -22.628 -5.682 -1.734 1.00 0.00 H new ATOM 0 HA3 GLY A 86 -23.075 -5.018 -0.175 1.00 0.00 H new ATOM 391 N GLY A 87 -22.296 -2.845 -2.486 1.00 0.00 N ATOM 392 CA GLY A 87 -22.777 -1.668 -3.184 1.00 0.00 C ATOM 393 C GLY A 87 -21.654 -0.730 -3.584 1.00 0.00 C ATOM 394 O GLY A 87 -20.947 -0.979 -4.561 1.00 0.00 O ATOM 0 H GLY A 87 -21.297 -3.026 -2.589 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -23.323 -1.976 -4.075 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -23.482 -1.134 -2.547 1.00 0.00 H new ATOM 398 N GLY A 88 -21.492 0.351 -2.828 1.00 0.00 N ATOM 399 CA GLY A 88 -20.448 1.314 -3.124 1.00 0.00 C ATOM 400 C GLY A 88 -19.624 1.671 -1.904 1.00 0.00 C ATOM 401 O GLY A 88 -19.553 0.902 -0.945 1.00 0.00 O ATOM 0 H GLY A 88 -22.065 0.577 -2.015 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -19.793 0.909 -3.895 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -20.898 2.219 -3.532 1.00 0.00 H new ATOM 405 N TRP A 89 -18.993 2.840 -1.943 1.00 0.00 N ATOM 406 CA TRP A 89 -18.160 3.301 -0.837 1.00 0.00 C ATOM 407 C TRP A 89 -18.220 4.818 -0.711 1.00 0.00 C ATOM 408 O TRP A 89 -18.914 5.354 0.152 1.00 0.00 O ATOM 409 CB TRP A 89 -16.707 2.847 -1.034 1.00 0.00 C ATOM 410 CG TRP A 89 -16.339 2.615 -2.471 1.00 0.00 C ATOM 411 CD1 TRP A 89 -16.840 1.651 -3.298 1.00 0.00 C ATOM 412 CD2 TRP A 89 -15.397 3.362 -3.249 1.00 0.00 C ATOM 413 NE1 TRP A 89 -16.273 1.755 -4.542 1.00 0.00 N ATOM 414 CE2 TRP A 89 -15.381 2.796 -4.539 1.00 0.00 C ATOM 415 CE3 TRP A 89 -14.566 4.453 -2.982 1.00 0.00 C ATOM 416 CZ2 TRP A 89 -14.566 3.286 -5.557 1.00 0.00 C ATOM 417 CZ3 TRP A 89 -13.758 4.937 -3.994 1.00 0.00 C ATOM 418 CH2 TRP A 89 -13.763 4.354 -5.267 1.00 0.00 C ATOM 0 H TRP A 89 -19.043 3.487 -2.730 1.00 0.00 H new ATOM 0 HA TRP A 89 -18.545 2.861 0.083 1.00 0.00 H new ATOM 0 HB2 TRP A 89 -16.040 3.600 -0.614 1.00 0.00 H new ATOM 0 HB3 TRP A 89 -16.543 1.927 -0.473 1.00 0.00 H new ATOM 0 HD1 TRP A 89 -17.576 0.914 -3.014 1.00 0.00 H new ATOM 0 HE1 TRP A 89 -16.481 1.155 -5.340 1.00 0.00 H new ATOM 0 HE3 TRP A 89 -14.555 4.910 -2.003 1.00 0.00 H new ATOM 0 HZ2 TRP A 89 -14.568 2.838 -6.540 1.00 0.00 H new ATOM 0 HZ3 TRP A 89 -13.111 5.780 -3.799 1.00 0.00 H new ATOM 0 HH2 TRP A 89 -13.119 4.756 -6.036 1.00 0.00 H new ATOM 429 N GLY A 90 -17.489 5.503 -1.581 1.00 0.00 N ATOM 430 CA GLY A 90 -17.470 6.953 -1.560 1.00 0.00 C ATOM 431 C GLY A 90 -17.605 7.556 -2.945 1.00 0.00 C ATOM 432 O GLY A 90 -17.287 8.728 -3.151 1.00 0.00 O ATOM 0 H GLY A 90 -16.907 5.079 -2.303 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -18.282 7.315 -0.929 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -16.539 7.294 -1.108 1.00 0.00 H new ATOM 436 N GLN A 91 -18.075 6.756 -3.897 1.00 0.00 N ATOM 437 CA GLN A 91 -18.249 7.221 -5.269 1.00 0.00 C ATOM 438 C GLN A 91 -19.227 8.391 -5.326 1.00 0.00 C ATOM 439 O GLN A 91 -19.141 9.186 -6.286 1.00 0.00 O ATOM 440 CB GLN A 91 -18.748 6.080 -6.157 1.00 0.00 C ATOM 441 CG GLN A 91 -19.874 5.271 -5.535 1.00 0.00 C ATOM 442 CD GLN A 91 -20.611 4.420 -6.551 1.00 0.00 C ATOM 443 OE1 GLN A 91 -21.554 4.879 -7.195 1.00 0.00 O ATOM 444 NE2 GLN A 91 -20.183 3.171 -6.698 1.00 0.00 N ATOM 0 H GLN A 91 -18.342 5.784 -3.744 1.00 0.00 H new ATOM 0 HA GLN A 91 -17.281 7.561 -5.637 1.00 0.00 H new ATOM 0 HB2 GLN A 91 -19.090 6.493 -7.106 1.00 0.00 H new ATOM 0 HB3 GLN A 91 -17.915 5.414 -6.381 1.00 0.00 H new ATOM 0 HG2 GLN A 91 -19.466 4.628 -4.755 1.00 0.00 H new ATOM 0 HG3 GLN A 91 -20.580 5.948 -5.053 1.00 0.00 H new ATOM 0 HE21 GLN A 91 -19.397 2.833 -6.143 1.00 0.00 H new ATOM 0 HE22 GLN A 91 -20.640 2.551 -7.366 1.00 0.00 H new