USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 206 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 1 GLU N :NH3+ -154:sc= -0.0497 (180deg=-0.463) USER MOD Single : A 6 GLN : amide:sc= -0.85 K(o=-0.85,f=-0.16) USER MOD Single : A 9 GLN : amide:sc=-0.000298 X(o=-0.0003,f=-0.12) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -0.1 X(o=-0.1,f=0) USER MOD Single : A 29 SER OG : rot 180:sc= -0.135 USER MOD Single : A 31 GLN : amide:sc= -1.29 X(o=-1.3,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 2.047 11.579 14.148 1.00 0.00 N ATOM 2 CA GLU A 1 3.018 12.671 14.425 1.00 0.00 C ATOM 3 C GLU A 1 2.575 13.979 13.776 1.00 0.00 C ATOM 4 O GLU A 1 2.142 14.904 14.463 1.00 0.00 O ATOM 5 CB GLU A 1 4.388 12.252 13.889 1.00 0.00 C ATOM 6 CG GLU A 1 5.008 11.090 14.646 1.00 0.00 C ATOM 7 CD GLU A 1 5.851 10.197 13.756 1.00 0.00 C ATOM 8 OE1 GLU A 1 6.986 10.594 13.420 1.00 0.00 O ATOM 9 OE2 GLU A 1 5.375 9.100 13.395 1.00 0.00 O ATOM 0 H1 GLU A 1 2.100 10.868 14.905 1.00 0.00 H new ATOM 0 H2 GLU A 1 1.085 11.972 14.108 1.00 0.00 H new ATOM 0 H3 GLU A 1 2.277 11.133 13.237 1.00 0.00 H new ATOM 0 HA GLU A 1 3.071 12.840 15.501 1.00 0.00 H new ATOM 0 HB2 GLU A 1 4.290 11.979 12.838 1.00 0.00 H new ATOM 0 HB3 GLU A 1 5.063 13.106 13.935 1.00 0.00 H new ATOM 0 HG2 GLU A 1 5.626 11.477 15.456 1.00 0.00 H new ATOM 0 HG3 GLU A 1 4.217 10.497 15.105 1.00 0.00 H new ATOM 18 N ALA A 2 2.696 14.045 12.448 1.00 0.00 N ATOM 19 CA ALA A 2 2.312 15.250 11.679 1.00 0.00 C ATOM 20 C ALA A 2 3.424 16.269 11.631 1.00 0.00 C ATOM 21 O ALA A 2 3.336 17.285 10.953 1.00 0.00 O ATOM 22 CB ALA A 2 1.076 15.886 12.264 1.00 0.00 C ATOM 0 H ALA A 2 3.056 13.282 11.875 1.00 0.00 H new ATOM 0 HA ALA A 2 2.106 14.921 10.660 1.00 0.00 H new ATOM 0 HB1 ALA A 2 0.812 16.770 11.683 1.00 0.00 H new ATOM 0 HB2 ALA A 2 0.252 15.173 12.235 1.00 0.00 H new ATOM 0 HB3 ALA A 2 1.270 16.175 13.297 1.00 0.00 H new ATOM 28 N GLU A 3 4.460 15.976 12.347 1.00 0.00 N ATOM 29 CA GLU A 3 5.635 16.830 12.405 1.00 0.00 C ATOM 30 C GLU A 3 6.567 16.559 11.268 1.00 0.00 C ATOM 31 O GLU A 3 7.576 17.232 11.071 1.00 0.00 O ATOM 32 CB GLU A 3 6.381 16.577 13.662 1.00 0.00 C ATOM 33 CG GLU A 3 5.622 16.924 14.932 1.00 0.00 C ATOM 34 CD GLU A 3 5.735 15.846 15.991 1.00 0.00 C ATOM 35 OE1 GLU A 3 5.768 14.652 15.623 1.00 0.00 O ATOM 36 OE2 GLU A 3 5.791 16.193 17.190 1.00 0.00 O ATOM 0 H GLU A 3 4.530 15.134 12.918 1.00 0.00 H new ATOM 0 HA GLU A 3 5.286 17.861 12.354 1.00 0.00 H new ATOM 0 HB2 GLU A 3 6.659 15.524 13.698 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.307 17.151 13.640 1.00 0.00 H new ATOM 0 HG2 GLU A 3 6.002 17.863 15.333 1.00 0.00 H new ATOM 0 HG3 GLU A 3 4.571 17.083 14.691 1.00 0.00 H new ATOM 43 N ASP A 4 6.170 15.601 10.519 1.00 0.00 N ATOM 44 CA ASP A 4 6.878 15.190 9.334 1.00 0.00 C ATOM 45 C ASP A 4 6.258 15.933 8.211 1.00 0.00 C ATOM 46 O ASP A 4 6.598 15.793 7.037 1.00 0.00 O ATOM 47 CB ASP A 4 6.733 13.697 9.121 1.00 0.00 C ATOM 48 CG ASP A 4 7.660 12.885 10.003 1.00 0.00 C ATOM 49 OD1 ASP A 4 7.300 12.635 11.172 1.00 0.00 O ATOM 50 OD2 ASP A 4 8.747 12.499 9.524 1.00 0.00 O ATOM 0 H ASP A 4 5.326 15.059 10.704 1.00 0.00 H new ATOM 0 HA ASP A 4 7.944 15.401 9.414 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.702 13.405 9.319 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.935 13.462 8.076 1.00 0.00 H new ATOM 55 N LEU A 5 5.316 16.728 8.636 1.00 0.00 N ATOM 56 CA LEU A 5 4.557 17.544 7.752 1.00 0.00 C ATOM 57 C LEU A 5 5.321 18.797 7.394 1.00 0.00 C ATOM 58 O LEU A 5 5.089 19.415 6.354 1.00 0.00 O ATOM 59 CB LEU A 5 3.240 17.870 8.360 1.00 0.00 C ATOM 60 CG LEU A 5 2.365 16.642 8.485 1.00 0.00 C ATOM 61 CD1 LEU A 5 1.003 17.066 8.876 1.00 0.00 C ATOM 62 CD2 LEU A 5 2.314 15.858 7.179 1.00 0.00 C ATOM 0 H LEU A 5 5.057 16.823 9.618 1.00 0.00 H new ATOM 0 HA LEU A 5 4.378 16.992 6.829 1.00 0.00 H new ATOM 0 HB2 LEU A 5 3.393 18.311 9.345 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.733 18.618 7.751 1.00 0.00 H new ATOM 0 HG LEU A 5 2.788 15.985 9.245 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.362 16.189 8.970 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.045 17.589 9.832 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.597 17.733 8.115 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.677 14.983 7.305 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.909 16.491 6.390 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.320 15.538 6.907 1.00 0.00 H new ATOM 74 N GLN A 6 6.233 19.172 8.284 1.00 0.00 N ATOM 75 CA GLN A 6 7.038 20.359 8.089 1.00 0.00 C ATOM 76 C GLN A 6 8.381 20.260 8.790 1.00 0.00 C ATOM 77 O GLN A 6 9.380 20.721 8.247 1.00 0.00 O ATOM 78 CB GLN A 6 6.231 21.580 8.533 1.00 0.00 C ATOM 79 CG GLN A 6 6.738 22.289 9.780 1.00 0.00 C ATOM 80 CD GLN A 6 5.632 22.540 10.783 1.00 0.00 C ATOM 81 OE1 GLN A 6 5.546 23.614 11.379 1.00 0.00 O ATOM 82 NE2 GLN A 6 4.779 21.540 10.972 1.00 0.00 N ATOM 0 H GLN A 6 6.429 18.666 9.148 1.00 0.00 H new ATOM 0 HA GLN A 6 7.276 20.463 7.030 1.00 0.00 H new ATOM 0 HB2 GLN A 6 6.211 22.297 7.712 1.00 0.00 H new ATOM 0 HB3 GLN A 6 5.201 21.268 8.708 1.00 0.00 H new ATOM 0 HG2 GLN A 6 7.519 21.688 10.246 1.00 0.00 H new ATOM 0 HG3 GLN A 6 7.192 23.239 9.497 1.00 0.00 H new ATOM 0 HE21 GLN A 6 4.892 20.669 10.454 1.00 0.00 H new ATOM 0 HE22 GLN A 6 4.011 21.643 11.635 1.00 0.00 H new ATOM 91 N VAL A 7 8.398 19.668 9.985 1.00 0.00 N ATOM 92 CA VAL A 7 9.622 19.509 10.776 1.00 0.00 C ATOM 93 C VAL A 7 10.306 20.853 11.059 1.00 0.00 C ATOM 94 O VAL A 7 10.744 21.098 12.183 1.00 0.00 O ATOM 95 CB VAL A 7 10.620 18.515 10.132 1.00 0.00 C ATOM 96 CG1 VAL A 7 9.988 17.141 10.006 1.00 0.00 C ATOM 97 CG2 VAL A 7 11.098 18.988 8.773 1.00 0.00 C ATOM 0 H VAL A 7 7.565 19.285 10.433 1.00 0.00 H new ATOM 0 HA VAL A 7 9.306 19.085 11.729 1.00 0.00 H new ATOM 0 HB VAL A 7 11.488 18.459 10.788 1.00 0.00 H new ATOM 0 HG11 VAL A 7 10.701 16.453 9.552 1.00 0.00 H new ATOM 0 HG12 VAL A 7 9.711 16.776 10.995 1.00 0.00 H new ATOM 0 HG13 VAL A 7 9.098 17.206 9.381 1.00 0.00 H new ATOM 0 HG21 VAL A 7 11.796 18.260 8.359 1.00 0.00 H new ATOM 0 HG22 VAL A 7 10.244 19.094 8.104 1.00 0.00 H new ATOM 0 HG23 VAL A 7 11.598 19.951 8.878 1.00 0.00 H new ATOM 107 N GLY A 8 10.382 21.732 10.058 1.00 0.00 N ATOM 108 CA GLY A 8 10.997 23.032 10.266 1.00 0.00 C ATOM 109 C GLY A 8 12.193 23.284 9.368 1.00 0.00 C ATOM 110 O GLY A 8 13.249 23.705 9.839 1.00 0.00 O ATOM 0 H GLY A 8 10.031 21.567 9.115 1.00 0.00 H new ATOM 0 HA2 GLY A 8 10.253 23.809 10.094 1.00 0.00 H new ATOM 0 HA3 GLY A 8 11.310 23.115 11.307 1.00 0.00 H new ATOM 114 N GLN A 9 12.031 23.028 8.073 1.00 0.00 N ATOM 115 CA GLN A 9 13.110 23.233 7.109 1.00 0.00 C ATOM 116 C GLN A 9 14.253 22.251 7.346 1.00 0.00 C ATOM 117 O GLN A 9 15.338 22.400 6.785 1.00 0.00 O ATOM 118 CB GLN A 9 13.634 24.669 7.190 1.00 0.00 C ATOM 119 CG GLN A 9 12.539 25.721 7.088 1.00 0.00 C ATOM 120 CD GLN A 9 12.517 26.657 8.280 1.00 0.00 C ATOM 121 OE1 GLN A 9 13.554 27.164 8.706 1.00 0.00 O ATOM 122 NE2 GLN A 9 11.329 26.891 8.825 1.00 0.00 N ATOM 0 H GLN A 9 11.164 22.678 7.666 1.00 0.00 H new ATOM 0 HA GLN A 9 12.705 23.056 6.113 1.00 0.00 H new ATOM 0 HB2 GLN A 9 14.167 24.800 8.132 1.00 0.00 H new ATOM 0 HB3 GLN A 9 14.357 24.829 6.390 1.00 0.00 H new ATOM 0 HG2 GLN A 9 12.682 26.302 6.177 1.00 0.00 H new ATOM 0 HG3 GLN A 9 11.572 25.226 7.001 1.00 0.00 H new ATOM 0 HE21 GLN A 9 10.495 26.449 8.439 1.00 0.00 H new ATOM 0 HE22 GLN A 9 11.251 27.513 9.630 1.00 0.00 H new ATOM 131 N VAL A 10 13.999 21.248 8.178 1.00 0.00 N ATOM 132 CA VAL A 10 15.003 20.238 8.490 1.00 0.00 C ATOM 133 C VAL A 10 14.932 19.065 7.516 1.00 0.00 C ATOM 134 O VAL A 10 15.883 18.292 7.404 1.00 0.00 O ATOM 135 CB VAL A 10 14.879 19.718 9.952 1.00 0.00 C ATOM 136 CG1 VAL A 10 13.665 20.311 10.648 1.00 0.00 C ATOM 137 CG2 VAL A 10 14.820 18.195 10.000 1.00 0.00 C ATOM 0 H VAL A 10 13.105 21.112 8.649 1.00 0.00 H new ATOM 0 HA VAL A 10 15.972 20.726 8.386 1.00 0.00 H new ATOM 0 HB VAL A 10 15.774 20.042 10.483 1.00 0.00 H new ATOM 0 HG11 VAL A 10 13.607 19.928 11.667 1.00 0.00 H new ATOM 0 HG12 VAL A 10 13.754 21.397 10.673 1.00 0.00 H new ATOM 0 HG13 VAL A 10 12.762 20.034 10.104 1.00 0.00 H new ATOM 0 HG21 VAL A 10 14.734 17.867 11.036 1.00 0.00 H new ATOM 0 HG22 VAL A 10 13.955 17.846 9.436 1.00 0.00 H new ATOM 0 HG23 VAL A 10 15.729 17.782 9.563 1.00 0.00 H new ATOM 147 N GLU A 11 13.801 18.916 6.826 1.00 0.00 N ATOM 148 CA GLU A 11 13.634 17.822 5.901 1.00 0.00 C ATOM 149 C GLU A 11 12.511 18.148 4.942 1.00 0.00 C ATOM 150 O GLU A 11 12.604 17.861 3.753 1.00 0.00 O ATOM 151 CB GLU A 11 13.320 16.556 6.656 1.00 0.00 C ATOM 152 CG GLU A 11 11.885 16.241 6.495 1.00 0.00 C ATOM 153 CD GLU A 11 11.448 14.969 7.194 1.00 0.00 C ATOM 154 OE1 GLU A 11 11.965 14.690 8.296 1.00 0.00 O ATOM 155 OE2 GLU A 11 10.590 14.252 6.638 1.00 0.00 O ATOM 0 H GLU A 11 12.998 19.541 6.897 1.00 0.00 H new ATOM 0 HA GLU A 11 14.557 17.674 5.340 1.00 0.00 H new ATOM 0 HB2 GLU A 11 13.930 15.734 6.282 1.00 0.00 H new ATOM 0 HB3 GLU A 11 13.562 16.678 7.712 1.00 0.00 H new ATOM 0 HG2 GLU A 11 11.296 17.074 6.878 1.00 0.00 H new ATOM 0 HG3 GLU A 11 11.660 16.154 5.432 1.00 0.00 H new ATOM 162 N LEU A 12 11.459 18.768 5.487 1.00 0.00 N ATOM 163 CA LEU A 12 10.302 19.171 4.733 1.00 0.00 C ATOM 164 C LEU A 12 9.994 18.226 3.580 1.00 0.00 C ATOM 165 O LEU A 12 9.018 17.477 3.605 1.00 0.00 O ATOM 166 CB LEU A 12 10.491 20.564 4.198 1.00 0.00 C ATOM 167 CG LEU A 12 11.669 21.374 4.684 1.00 0.00 C ATOM 168 CD1 LEU A 12 13.009 20.773 4.283 1.00 0.00 C ATOM 169 CD2 LEU A 12 11.510 22.713 4.056 1.00 0.00 C ATOM 0 H LEU A 12 11.402 19.000 6.479 1.00 0.00 H new ATOM 0 HA LEU A 12 9.455 19.142 5.419 1.00 0.00 H new ATOM 0 HB2 LEU A 12 10.563 20.494 3.113 1.00 0.00 H new ATOM 0 HB3 LEU A 12 9.586 21.129 4.422 1.00 0.00 H new ATOM 0 HG LEU A 12 11.676 21.408 5.773 1.00 0.00 H new ATOM 0 HD11 LEU A 12 13.817 21.400 4.661 1.00 0.00 H new ATOM 0 HD12 LEU A 12 13.099 19.772 4.704 1.00 0.00 H new ATOM 0 HD13 LEU A 12 13.072 20.717 3.196 1.00 0.00 H new ATOM 0 HD21 LEU A 12 12.332 23.359 4.364 1.00 0.00 H new ATOM 0 HD22 LEU A 12 11.517 22.609 2.971 1.00 0.00 H new ATOM 0 HD23 LEU A 12 10.564 23.153 4.372 1.00 0.00 H new ATOM 181 N GLY A 13 10.855 18.277 2.579 1.00 0.00 N ATOM 182 CA GLY A 13 10.712 17.441 1.419 1.00 0.00 C ATOM 183 C GLY A 13 10.678 18.234 0.126 1.00 0.00 C ATOM 184 O GLY A 13 11.292 17.841 -0.865 1.00 0.00 O ATOM 0 H GLY A 13 11.665 18.897 2.555 1.00 0.00 H new ATOM 0 HA2 GLY A 13 11.539 16.731 1.384 1.00 0.00 H new ATOM 0 HA3 GLY A 13 9.795 16.858 1.507 1.00 0.00 H new ATOM 188 N GLY A 14 9.966 19.357 0.134 1.00 0.00 N ATOM 189 CA GLY A 14 9.881 20.185 -1.054 1.00 0.00 C ATOM 190 C GLY A 14 8.554 20.911 -1.172 1.00 0.00 C ATOM 191 O GLY A 14 8.058 21.472 -0.195 1.00 0.00 O ATOM 0 H GLY A 14 9.448 19.707 0.940 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.690 20.916 -1.040 1.00 0.00 H new ATOM 0 HA3 GLY A 14 10.029 19.562 -1.936 1.00 0.00 H new ATOM 195 N GLY A 15 7.986 20.912 -2.375 1.00 0.00 N ATOM 196 CA GLY A 15 6.726 21.593 -2.597 1.00 0.00 C ATOM 197 C GLY A 15 5.508 20.705 -2.379 1.00 0.00 C ATOM 198 O GLY A 15 5.114 20.467 -1.237 1.00 0.00 O ATOM 0 H GLY A 15 8.377 20.453 -3.198 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.664 22.452 -1.929 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.706 21.980 -3.616 1.00 0.00 H new ATOM 202 N PRO A 16 4.867 20.223 -3.462 1.00 0.00 N ATOM 203 CA PRO A 16 3.674 19.391 -3.374 1.00 0.00 C ATOM 204 C PRO A 16 3.947 17.902 -3.337 1.00 0.00 C ATOM 205 O PRO A 16 3.801 17.241 -2.309 1.00 0.00 O ATOM 206 CB PRO A 16 2.902 19.778 -4.641 1.00 0.00 C ATOM 207 CG PRO A 16 3.917 20.339 -5.599 1.00 0.00 C ATOM 208 CD PRO A 16 5.229 20.473 -4.861 1.00 0.00 C ATOM 0 HA PRO A 16 3.138 19.564 -2.441 1.00 0.00 H new ATOM 0 HB2 PRO A 16 2.400 18.911 -5.070 1.00 0.00 H new ATOM 0 HB3 PRO A 16 2.131 20.515 -4.417 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.030 19.683 -6.462 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.591 21.308 -5.976 1.00 0.00 H new ATOM 0 HD2 PRO A 16 5.965 19.753 -5.219 1.00 0.00 H new ATOM 0 HD3 PRO A 16 5.663 21.464 -4.992 1.00 0.00 H new ATOM 216 N GLY A 17 4.336 17.403 -4.470 1.00 0.00 N ATOM 217 CA GLY A 17 4.641 15.989 -4.624 1.00 0.00 C ATOM 218 C GLY A 17 5.907 15.608 -3.893 1.00 0.00 C ATOM 219 O GLY A 17 6.235 14.431 -3.753 1.00 0.00 O ATOM 0 H GLY A 17 4.455 17.953 -5.321 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.809 15.394 -4.246 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.747 15.753 -5.683 1.00 0.00 H new ATOM 223 N ALA A 18 6.617 16.627 -3.433 1.00 0.00 N ATOM 224 CA ALA A 18 7.858 16.462 -2.715 1.00 0.00 C ATOM 225 C ALA A 18 7.692 15.669 -1.437 1.00 0.00 C ATOM 226 O ALA A 18 8.656 15.210 -0.824 1.00 0.00 O ATOM 227 CB ALA A 18 8.420 17.830 -2.429 1.00 0.00 C ATOM 0 H ALA A 18 6.339 17.601 -3.553 1.00 0.00 H new ATOM 0 HA ALA A 18 8.546 15.887 -3.334 1.00 0.00 H new ATOM 0 HB1 ALA A 18 9.360 17.731 -1.886 1.00 0.00 H new ATOM 0 HB2 ALA A 18 8.597 18.354 -3.368 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.710 18.396 -1.826 1.00 0.00 H new ATOM 233 N GLY A 19 6.461 15.528 -1.066 1.00 0.00 N ATOM 234 CA GLY A 19 6.100 14.798 0.136 1.00 0.00 C ATOM 235 C GLY A 19 5.481 13.447 -0.169 1.00 0.00 C ATOM 236 O GLY A 19 6.133 12.413 -0.030 1.00 0.00 O ATOM 0 H GLY A 19 5.667 15.911 -1.579 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.988 14.656 0.752 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.398 15.392 0.721 1.00 0.00 H new ATOM 240 N SER A 20 4.218 13.459 -0.584 1.00 0.00 N ATOM 241 CA SER A 20 3.508 12.226 -0.909 1.00 0.00 C ATOM 242 C SER A 20 4.228 11.457 -2.013 1.00 0.00 C ATOM 243 O SER A 20 4.619 12.032 -3.029 1.00 0.00 O ATOM 244 CB SER A 20 2.074 12.538 -1.341 1.00 0.00 C ATOM 245 OG SER A 20 1.174 11.548 -0.877 1.00 0.00 O ATOM 0 H SER A 20 3.665 14.308 -0.703 1.00 0.00 H new ATOM 0 HA SER A 20 3.484 11.604 -0.014 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.778 13.513 -0.953 1.00 0.00 H new ATOM 0 HB3 SER A 20 2.024 12.599 -2.428 1.00 0.00 H new ATOM 0 HG SER A 20 0.264 11.772 -1.165 1.00 0.00 H new ATOM 251 N LEU A 21 4.401 10.155 -1.806 1.00 0.00 N ATOM 252 CA LEU A 21 5.075 9.308 -2.784 1.00 0.00 C ATOM 253 C LEU A 21 4.683 7.849 -2.607 1.00 0.00 C ATOM 254 O LEU A 21 4.781 7.288 -1.516 1.00 0.00 O ATOM 255 CB LEU A 21 6.593 9.465 -2.666 1.00 0.00 C ATOM 256 CG LEU A 21 7.224 10.432 -3.670 1.00 0.00 C ATOM 257 CD1 LEU A 21 8.621 10.830 -3.220 1.00 0.00 C ATOM 258 CD2 LEU A 21 7.264 9.808 -5.057 1.00 0.00 C ATOM 0 H LEU A 21 4.084 9.664 -0.970 1.00 0.00 H new ATOM 0 HA LEU A 21 4.762 9.626 -3.779 1.00 0.00 H new ATOM 0 HB2 LEU A 21 6.830 9.806 -1.658 1.00 0.00 H new ATOM 0 HB3 LEU A 21 7.055 8.485 -2.789 1.00 0.00 H new ATOM 0 HG LEU A 21 6.610 11.332 -3.717 1.00 0.00 H new ATOM 0 HD11 LEU A 21 9.055 11.518 -3.946 1.00 0.00 H new ATOM 0 HD12 LEU A 21 8.565 11.317 -2.247 1.00 0.00 H new ATOM 0 HD13 LEU A 21 9.246 9.940 -3.145 1.00 0.00 H new ATOM 0 HD21 LEU A 21 7.716 10.509 -5.759 1.00 0.00 H new ATOM 0 HD22 LEU A 21 7.855 8.893 -5.027 1.00 0.00 H new ATOM 0 HD23 LEU A 21 6.250 9.574 -5.380 1.00 0.00 H new ATOM 270 N GLN A 22 4.227 7.251 -3.698 1.00 0.00 N ATOM 271 CA GLN A 22 3.795 5.863 -3.701 1.00 0.00 C ATOM 272 C GLN A 22 4.866 4.882 -4.221 1.00 0.00 C ATOM 273 O GLN A 22 4.716 3.675 -4.033 1.00 0.00 O ATOM 274 CB GLN A 22 2.556 5.738 -4.574 1.00 0.00 C ATOM 275 CG GLN A 22 2.881 5.885 -6.046 1.00 0.00 C ATOM 276 CD GLN A 22 2.444 4.683 -6.862 1.00 0.00 C ATOM 277 OE1 GLN A 22 1.345 4.658 -7.414 1.00 0.00 O ATOM 278 NE2 GLN A 22 3.310 3.678 -6.938 1.00 0.00 N ATOM 0 H GLN A 22 4.147 7.714 -4.603 1.00 0.00 H new ATOM 0 HA GLN A 22 3.593 5.593 -2.664 1.00 0.00 H new ATOM 0 HB2 GLN A 22 2.087 4.769 -4.401 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.831 6.499 -4.285 1.00 0.00 H new ATOM 0 HG2 GLN A 22 2.394 6.780 -6.434 1.00 0.00 H new ATOM 0 HG3 GLN A 22 3.955 6.029 -6.165 1.00 0.00 H new ATOM 0 HE21 GLN A 22 4.210 3.744 -6.463 1.00 0.00 H new ATOM 0 HE22 GLN A 22 3.074 2.841 -7.471 1.00 0.00 H new ATOM 287 N PRO A 23 5.963 5.344 -4.877 1.00 0.00 N ATOM 288 CA PRO A 23 6.989 4.426 -5.375 1.00 0.00 C ATOM 289 C PRO A 23 7.736 3.801 -4.245 1.00 0.00 C ATOM 290 O PRO A 23 8.173 2.652 -4.271 1.00 0.00 O ATOM 291 CB PRO A 23 7.910 5.323 -6.181 1.00 0.00 C ATOM 292 CG PRO A 23 7.733 6.678 -5.627 1.00 0.00 C ATOM 293 CD PRO A 23 6.317 6.751 -5.167 1.00 0.00 C ATOM 0 HA PRO A 23 6.571 3.605 -5.957 1.00 0.00 H new ATOM 0 HB2 PRO A 23 8.947 4.997 -6.096 1.00 0.00 H new ATOM 0 HB3 PRO A 23 7.654 5.297 -7.240 1.00 0.00 H new ATOM 0 HG2 PRO A 23 8.421 6.855 -4.801 1.00 0.00 H new ATOM 0 HG3 PRO A 23 7.938 7.438 -6.381 1.00 0.00 H new ATOM 0 HD2 PRO A 23 6.217 7.379 -4.282 1.00 0.00 H new ATOM 0 HD3 PRO A 23 5.669 7.176 -5.934 1.00 0.00 H new ATOM 301 N LEU A 24 7.824 4.611 -3.257 1.00 0.00 N ATOM 302 CA LEU A 24 8.468 4.274 -2.004 1.00 0.00 C ATOM 303 C LEU A 24 7.431 3.724 -1.041 1.00 0.00 C ATOM 304 O LEU A 24 7.531 2.586 -0.581 1.00 0.00 O ATOM 305 CB LEU A 24 9.177 5.488 -1.386 1.00 0.00 C ATOM 306 CG LEU A 24 8.580 6.859 -1.724 1.00 0.00 C ATOM 307 CD1 LEU A 24 8.395 7.687 -0.462 1.00 0.00 C ATOM 308 CD2 LEU A 24 9.469 7.594 -2.717 1.00 0.00 C ATOM 0 H LEU A 24 7.445 5.558 -3.279 1.00 0.00 H new ATOM 0 HA LEU A 24 9.229 3.519 -2.200 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.177 5.371 -0.302 1.00 0.00 H new ATOM 0 HB3 LEU A 24 10.218 5.478 -1.708 1.00 0.00 H new ATOM 0 HG LEU A 24 7.602 6.706 -2.181 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.970 8.657 -0.722 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.722 7.167 0.219 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.360 7.832 0.023 1.00 0.00 H new ATOM 0 HD21 LEU A 24 9.032 8.566 -2.947 1.00 0.00 H new ATOM 0 HD22 LEU A 24 10.459 7.735 -2.284 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.554 7.008 -3.632 1.00 0.00 H new ATOM 320 N ALA A 25 6.415 4.534 -0.766 1.00 0.00 N ATOM 321 CA ALA A 25 5.326 4.129 0.112 1.00 0.00 C ATOM 322 C ALA A 25 5.836 3.557 1.430 1.00 0.00 C ATOM 323 O ALA A 25 5.135 2.780 2.080 1.00 0.00 O ATOM 324 CB ALA A 25 4.467 3.100 -0.606 1.00 0.00 C ATOM 0 H ALA A 25 6.324 5.478 -1.141 1.00 0.00 H new ATOM 0 HA ALA A 25 4.735 5.013 0.353 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.649 2.791 0.045 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.060 3.538 -1.517 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.075 2.232 -0.861 1.00 0.00 H new ATOM 330 N LEU A 26 7.058 3.924 1.820 1.00 0.00 N ATOM 331 CA LEU A 26 7.643 3.413 3.061 1.00 0.00 C ATOM 332 C LEU A 26 7.399 1.911 3.165 1.00 0.00 C ATOM 333 O LEU A 26 7.216 1.367 4.253 1.00 0.00 O ATOM 334 CB LEU A 26 7.040 4.130 4.271 1.00 0.00 C ATOM 335 CG LEU A 26 8.022 4.424 5.406 1.00 0.00 C ATOM 336 CD1 LEU A 26 7.343 5.229 6.503 1.00 0.00 C ATOM 337 CD2 LEU A 26 8.590 3.129 5.967 1.00 0.00 C ATOM 0 H LEU A 26 7.657 4.566 1.301 1.00 0.00 H new ATOM 0 HA LEU A 26 8.717 3.601 3.048 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.604 5.071 3.936 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.225 3.523 4.665 1.00 0.00 H new ATOM 0 HG LEU A 26 8.845 5.016 5.005 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.057 5.429 7.302 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.984 6.173 6.093 1.00 0.00 H new ATOM 0 HD13 LEU A 26 6.501 4.663 6.902 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.287 3.357 6.774 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.778 2.512 6.352 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.113 2.589 5.178 1.00 0.00 H new ATOM 349 N GLU A 27 7.371 1.261 2.005 1.00 0.00 N ATOM 350 CA GLU A 27 7.120 -0.164 1.918 1.00 0.00 C ATOM 351 C GLU A 27 7.473 -0.682 0.526 1.00 0.00 C ATOM 352 O GLU A 27 8.545 -0.385 -0.001 1.00 0.00 O ATOM 353 CB GLU A 27 5.663 -0.445 2.280 1.00 0.00 C ATOM 354 CG GLU A 27 5.408 -1.871 2.743 1.00 0.00 C ATOM 355 CD GLU A 27 4.140 -2.459 2.153 1.00 0.00 C ATOM 356 OE1 GLU A 27 3.916 -2.285 0.937 1.00 0.00 O ATOM 357 OE2 GLU A 27 3.372 -3.091 2.908 1.00 0.00 O ATOM 0 H GLU A 27 7.522 1.712 1.103 1.00 0.00 H new ATOM 0 HA GLU A 27 7.754 -0.695 2.628 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.355 0.243 3.067 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.037 -0.237 1.412 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.257 -2.496 2.466 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.340 -1.889 3.831 1.00 0.00 H new ATOM 364 N GLY A 28 6.584 -1.464 -0.051 1.00 0.00 N ATOM 365 CA GLY A 28 6.827 -2.026 -1.365 1.00 0.00 C ATOM 366 C GLY A 28 7.804 -3.179 -1.301 1.00 0.00 C ATOM 367 O GLY A 28 8.539 -3.441 -2.253 1.00 0.00 O ATOM 0 H GLY A 28 5.690 -1.724 0.366 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.886 -2.368 -1.796 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.218 -1.253 -2.026 1.00 0.00 H new ATOM 371 N SER A 29 7.815 -3.862 -0.159 1.00 0.00 N ATOM 372 CA SER A 29 8.709 -4.994 0.066 1.00 0.00 C ATOM 373 C SER A 29 10.123 -4.520 0.381 1.00 0.00 C ATOM 374 O SER A 29 11.070 -5.303 0.342 1.00 0.00 O ATOM 375 CB SER A 29 8.723 -5.932 -1.144 1.00 0.00 C ATOM 376 OG SER A 29 7.427 -6.063 -1.703 1.00 0.00 O ATOM 0 H SER A 29 7.208 -3.648 0.632 1.00 0.00 H new ATOM 0 HA SER A 29 8.331 -5.546 0.926 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.410 -5.548 -1.898 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.094 -6.912 -0.844 1.00 0.00 H new ATOM 0 HG SER A 29 7.463 -6.666 -2.475 1.00 0.00 H new ATOM 382 N LEU A 30 10.250 -3.222 0.651 1.00 0.00 N ATOM 383 CA LEU A 30 11.534 -2.589 0.938 1.00 0.00 C ATOM 384 C LEU A 30 12.168 -2.250 -0.376 1.00 0.00 C ATOM 385 O LEU A 30 13.357 -2.453 -0.621 1.00 0.00 O ATOM 386 CB LEU A 30 12.439 -3.470 1.800 1.00 0.00 C ATOM 387 CG LEU A 30 11.973 -3.593 3.247 1.00 0.00 C ATOM 388 CD1 LEU A 30 11.892 -2.214 3.881 1.00 0.00 C ATOM 389 CD2 LEU A 30 10.618 -4.280 3.306 1.00 0.00 C ATOM 0 H LEU A 30 9.460 -2.577 0.677 1.00 0.00 H new ATOM 0 HA LEU A 30 11.377 -1.685 1.527 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.491 -4.465 1.358 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.450 -3.062 1.786 1.00 0.00 H new ATOM 0 HG LEU A 30 12.692 -4.196 3.801 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.559 -2.308 4.915 1.00 0.00 H new ATOM 0 HD12 LEU A 30 12.876 -1.745 3.858 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.184 -1.599 3.326 1.00 0.00 H new ATOM 0 HD21 LEU A 30 10.296 -4.362 4.344 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.889 -3.695 2.745 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.696 -5.276 2.871 1.00 0.00 H new ATOM 401 N GLN A 31 11.296 -1.739 -1.217 1.00 0.00 N ATOM 402 CA GLN A 31 11.618 -1.336 -2.558 1.00 0.00 C ATOM 403 C GLN A 31 12.322 -2.456 -3.321 1.00 0.00 C ATOM 404 O GLN A 31 12.395 -3.582 -2.786 1.00 0.00 O ATOM 405 CB GLN A 31 12.473 -0.068 -2.556 1.00 0.00 C ATOM 406 CG GLN A 31 11.743 1.159 -2.035 1.00 0.00 C ATOM 407 CD GLN A 31 10.504 1.488 -2.843 1.00 0.00 C ATOM 408 OE1 GLN A 31 9.383 1.181 -2.434 1.00 0.00 O ATOM 409 NE2 GLN A 31 10.698 2.114 -3.998 1.00 0.00 N ATOM 410 OXT GLN A 31 12.792 -2.197 -4.449 1.00 0.00 O ATOM 0 H GLN A 31 10.316 -1.590 -0.975 1.00 0.00 H new ATOM 0 HA GLN A 31 10.681 -1.118 -3.070 1.00 0.00 H new ATOM 0 HB2 GLN A 31 13.360 -0.239 -1.946 1.00 0.00 H new ATOM 0 HB3 GLN A 31 12.818 0.129 -3.571 1.00 0.00 H new ATOM 0 HG2 GLN A 31 11.461 0.995 -0.995 1.00 0.00 H new ATOM 0 HG3 GLN A 31 12.420 2.013 -2.051 1.00 0.00 H new ATOM 0 HE21 GLN A 31 11.644 2.349 -4.298 1.00 0.00 H new ATOM 0 HE22 GLN A 31 9.901 2.360 -4.585 1.00 0.00 H new TER 419 GLN A 31