USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 264 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 ALA N :NH3+ 168:sc= 0 (180deg=-0.179) USER MOD Single : A 10 GLN : amide:sc= -0.258 X(o=-0.26,f=-0.09) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 28 SER OG : rot 155:sc= 1.23 USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -6.562 42.408 32.354 1.00 0.00 N ATOM 2 CA ALA A 1 -6.057 42.781 30.996 1.00 0.00 C ATOM 3 C ALA A 1 -5.250 41.622 30.388 1.00 0.00 C ATOM 4 O ALA A 1 -4.032 41.616 30.421 1.00 0.00 O ATOM 5 CB ALA A 1 -5.159 44.005 31.218 1.00 0.00 C ATOM 0 H1 ALA A 1 -6.926 43.256 32.834 1.00 0.00 H new ATOM 0 H2 ALA A 1 -7.326 41.709 32.260 1.00 0.00 H new ATOM 0 H3 ALA A 1 -5.786 42.000 32.913 1.00 0.00 H new ATOM 0 HA ALA A 1 -6.871 42.997 30.304 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -4.752 44.336 30.263 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -5.745 44.810 31.661 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.342 43.740 31.889 1.00 0.00 H new ATOM 13 N LEU A 2 -5.912 40.640 29.830 1.00 0.00 N ATOM 14 CA LEU A 2 -5.184 39.488 29.219 1.00 0.00 C ATOM 15 C LEU A 2 -5.809 39.087 27.873 1.00 0.00 C ATOM 16 O LEU A 2 -5.627 37.977 27.404 1.00 0.00 O ATOM 17 CB LEU A 2 -5.309 38.344 30.240 1.00 0.00 C ATOM 18 CG LEU A 2 -6.790 38.045 30.525 1.00 0.00 C ATOM 19 CD1 LEU A 2 -7.041 36.539 30.408 1.00 0.00 C ATOM 20 CD2 LEU A 2 -7.146 38.506 31.941 1.00 0.00 C ATOM 0 H LEU A 2 -6.929 40.587 29.771 1.00 0.00 H new ATOM 0 HA LEU A 2 -4.144 39.737 29.009 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -4.817 37.450 29.857 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -4.801 38.616 31.165 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.408 38.577 29.802 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -8.091 36.328 30.610 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.792 36.206 29.401 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -6.419 36.009 31.130 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.196 38.293 32.140 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -6.525 37.976 32.663 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.970 39.578 32.030 1.00 0.00 H new ATOM 32 N ALA A 3 -6.544 39.976 27.249 1.00 0.00 N ATOM 33 CA ALA A 3 -7.178 39.640 25.940 1.00 0.00 C ATOM 34 C ALA A 3 -6.137 39.682 24.814 1.00 0.00 C ATOM 35 O ALA A 3 -5.984 40.681 24.134 1.00 0.00 O ATOM 36 CB ALA A 3 -8.250 40.715 25.725 1.00 0.00 C ATOM 0 H ALA A 3 -6.731 40.919 27.591 1.00 0.00 H new ATOM 0 HA ALA A 3 -7.603 38.636 25.937 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -8.761 40.535 24.779 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -8.972 40.677 26.541 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -7.780 41.698 25.702 1.00 0.00 H new ATOM 42 N ARG A 4 -5.431 38.605 24.606 1.00 0.00 N ATOM 43 CA ARG A 4 -4.410 38.563 23.524 1.00 0.00 C ATOM 44 C ARG A 4 -4.585 37.275 22.701 1.00 0.00 C ATOM 45 O ARG A 4 -5.580 36.585 22.826 1.00 0.00 O ATOM 46 CB ARG A 4 -3.056 38.582 24.244 1.00 0.00 C ATOM 47 CG ARG A 4 -2.231 39.785 23.770 1.00 0.00 C ATOM 48 CD ARG A 4 -2.672 41.041 24.529 1.00 0.00 C ATOM 49 NE ARG A 4 -1.744 42.123 24.065 1.00 0.00 N ATOM 50 CZ ARG A 4 -0.549 42.274 24.602 1.00 0.00 C ATOM 51 NH1 ARG A 4 -0.143 41.481 25.562 1.00 0.00 N ATOM 52 NH2 ARG A 4 0.232 43.224 24.173 1.00 0.00 N ATOM 0 H ARG A 4 -5.520 37.744 25.146 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.497 39.399 22.830 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.208 38.636 25.322 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -2.515 37.657 24.044 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -1.170 39.600 23.938 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.364 39.930 22.698 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -3.710 41.291 24.309 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -2.601 40.896 25.607 1.00 0.00 H new ATOM 0 HE ARG A 4 -2.042 42.754 23.321 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -0.753 40.737 25.902 1.00 0.00 H new ATOM 0 HH12 ARG A 4 0.783 41.607 25.970 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -0.082 43.845 23.427 1.00 0.00 H new ATOM 0 HH22 ARG A 4 1.158 43.347 24.583 1.00 0.00 H new ATOM 66 N CYS A 5 -3.633 36.943 21.870 1.00 0.00 N ATOM 67 CA CYS A 5 -3.759 35.697 21.049 1.00 0.00 C ATOM 68 C CYS A 5 -3.403 34.463 21.895 1.00 0.00 C ATOM 69 O CYS A 5 -2.350 34.407 22.495 1.00 0.00 O ATOM 70 CB CYS A 5 -2.774 35.858 19.890 1.00 0.00 C ATOM 71 SG CYS A 5 -3.559 35.289 18.363 1.00 0.00 S ATOM 0 H CYS A 5 -2.776 37.476 21.722 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.777 35.554 20.688 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.475 36.902 19.793 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.868 35.284 20.084 1.00 0.00 H new ATOM 76 N PRO A 6 -4.309 33.522 21.922 1.00 0.00 N ATOM 77 CA PRO A 6 -4.105 32.284 22.717 1.00 0.00 C ATOM 78 C PRO A 6 -3.065 31.351 22.076 1.00 0.00 C ATOM 79 O PRO A 6 -1.902 31.388 22.424 1.00 0.00 O ATOM 80 CB PRO A 6 -5.496 31.648 22.747 1.00 0.00 C ATOM 81 CG PRO A 6 -6.196 32.180 21.530 1.00 0.00 C ATOM 82 CD PRO A 6 -5.598 33.530 21.225 1.00 0.00 C ATOM 0 HA PRO A 6 -3.710 32.486 23.713 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.433 30.560 22.721 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.032 31.915 23.658 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.067 31.503 20.686 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.268 32.266 21.709 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.469 33.675 20.152 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.237 34.338 21.581 1.00 0.00 H new ATOM 90 N GLY A 7 -3.468 30.505 21.165 1.00 0.00 N ATOM 91 CA GLY A 7 -2.494 29.569 20.537 1.00 0.00 C ATOM 92 C GLY A 7 -2.174 30.028 19.118 1.00 0.00 C ATOM 93 O GLY A 7 -2.326 29.281 18.170 1.00 0.00 O ATOM 0 H GLY A 7 -4.428 30.423 20.830 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.580 29.529 21.130 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.906 28.560 20.518 1.00 0.00 H new ATOM 97 N CYS A 8 -1.725 31.246 18.959 1.00 0.00 N ATOM 98 CA CYS A 8 -1.387 31.744 17.587 1.00 0.00 C ATOM 99 C CYS A 8 -0.045 32.491 17.606 1.00 0.00 C ATOM 100 O CYS A 8 0.348 33.054 18.611 1.00 0.00 O ATOM 101 CB CYS A 8 -2.550 32.673 17.197 1.00 0.00 C ATOM 102 SG CYS A 8 -2.057 34.409 17.337 1.00 0.00 S ATOM 0 H CYS A 8 -1.577 31.916 19.714 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.272 30.935 16.866 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.865 32.460 16.175 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.408 32.480 17.841 1.00 0.00 H new ATOM 107 N GLY A 9 0.662 32.489 16.507 1.00 0.00 N ATOM 108 CA GLY A 9 1.980 33.193 16.457 1.00 0.00 C ATOM 109 C GLY A 9 2.640 32.953 15.099 1.00 0.00 C ATOM 110 O GLY A 9 2.384 31.959 14.446 1.00 0.00 O ATOM 0 H GLY A 9 0.384 32.030 15.640 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.839 34.261 16.620 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.627 32.831 17.256 1.00 0.00 H new ATOM 114 N GLN A 10 3.491 33.850 14.667 1.00 0.00 N ATOM 115 CA GLN A 10 4.171 33.677 13.353 1.00 0.00 C ATOM 116 C GLN A 10 5.684 33.873 13.522 1.00 0.00 C ATOM 117 O GLN A 10 6.249 34.857 13.085 1.00 0.00 O ATOM 118 CB GLN A 10 3.584 34.760 12.436 1.00 0.00 C ATOM 119 CG GLN A 10 2.062 34.590 12.328 1.00 0.00 C ATOM 120 CD GLN A 10 1.358 35.899 12.703 1.00 0.00 C ATOM 121 OE1 GLN A 10 0.450 36.331 12.021 1.00 0.00 O ATOM 122 NE2 GLN A 10 1.730 36.555 13.768 1.00 0.00 N ATOM 0 H GLN A 10 3.743 34.699 15.173 1.00 0.00 H new ATOM 0 HA GLN A 10 4.017 32.681 12.938 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.821 35.749 12.830 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.036 34.694 11.447 1.00 0.00 H new ATOM 0 HG2 GLN A 10 1.792 34.301 11.312 1.00 0.00 H new ATOM 0 HG3 GLN A 10 1.730 33.788 12.987 1.00 0.00 H new ATOM 0 HE21 GLN A 10 2.491 36.199 14.346 1.00 0.00 H new ATOM 0 HE22 GLN A 10 1.259 37.423 14.022 1.00 0.00 H new ATOM 131 N GLY A 11 6.341 32.944 14.167 1.00 0.00 N ATOM 132 CA GLY A 11 7.815 33.071 14.381 1.00 0.00 C ATOM 133 C GLY A 11 8.566 32.666 13.109 1.00 0.00 C ATOM 134 O GLY A 11 9.286 33.457 12.530 1.00 0.00 O ATOM 0 H GLY A 11 5.920 32.100 14.556 1.00 0.00 H new ATOM 0 HA2 GLY A 11 8.065 34.098 14.649 1.00 0.00 H new ATOM 0 HA3 GLY A 11 8.126 32.439 15.213 1.00 0.00 H new ATOM 138 N VAL A 12 8.412 31.438 12.676 1.00 0.00 N ATOM 139 CA VAL A 12 9.133 30.980 11.439 1.00 0.00 C ATOM 140 C VAL A 12 8.147 30.511 10.352 1.00 0.00 C ATOM 141 O VAL A 12 8.413 30.650 9.174 1.00 0.00 O ATOM 142 CB VAL A 12 10.041 29.820 11.889 1.00 0.00 C ATOM 143 CG1 VAL A 12 11.127 30.353 12.824 1.00 0.00 C ATOM 144 CG2 VAL A 12 9.223 28.754 12.629 1.00 0.00 C ATOM 0 H VAL A 12 7.823 30.734 13.120 1.00 0.00 H new ATOM 0 HA VAL A 12 9.706 31.794 10.996 1.00 0.00 H new ATOM 0 HB VAL A 12 10.496 29.372 11.005 1.00 0.00 H new ATOM 0 HG11 VAL A 12 11.769 29.531 13.142 1.00 0.00 H new ATOM 0 HG12 VAL A 12 11.725 31.099 12.300 1.00 0.00 H new ATOM 0 HG13 VAL A 12 10.663 30.810 13.698 1.00 0.00 H new ATOM 0 HG21 VAL A 12 9.880 27.942 12.940 1.00 0.00 H new ATOM 0 HG22 VAL A 12 8.756 29.199 13.507 1.00 0.00 H new ATOM 0 HG23 VAL A 12 8.451 28.363 11.966 1.00 0.00 H new ATOM 154 N GLN A 13 7.017 29.962 10.739 1.00 0.00 N ATOM 155 CA GLN A 13 6.010 29.484 9.737 1.00 0.00 C ATOM 156 C GLN A 13 6.646 28.468 8.772 1.00 0.00 C ATOM 157 O GLN A 13 6.530 28.583 7.566 1.00 0.00 O ATOM 158 CB GLN A 13 5.564 30.746 8.989 1.00 0.00 C ATOM 159 CG GLN A 13 4.053 30.709 8.755 1.00 0.00 C ATOM 160 CD GLN A 13 3.514 32.137 8.681 1.00 0.00 C ATOM 161 OE1 GLN A 13 3.143 32.713 9.686 1.00 0.00 O ATOM 162 NE2 GLN A 13 3.459 32.740 7.530 1.00 0.00 N ATOM 0 H GLN A 13 6.749 29.824 11.713 1.00 0.00 H new ATOM 0 HA GLN A 13 5.170 28.975 10.209 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.830 31.633 9.565 1.00 0.00 H new ATOM 0 HB3 GLN A 13 6.086 30.817 8.035 1.00 0.00 H new ATOM 0 HG2 GLN A 13 3.830 30.176 7.830 1.00 0.00 H new ATOM 0 HG3 GLN A 13 3.562 30.165 9.562 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.770 32.258 6.686 1.00 0.00 H new ATOM 0 HE22 GLN A 13 3.105 33.695 7.471 1.00 0.00 H new ATOM 171 N ALA A 14 7.308 27.471 9.298 1.00 0.00 N ATOM 172 CA ALA A 14 7.949 26.446 8.418 1.00 0.00 C ATOM 173 C ALA A 14 7.136 25.143 8.428 1.00 0.00 C ATOM 174 O ALA A 14 6.650 24.699 7.404 1.00 0.00 O ATOM 175 CB ALA A 14 9.342 26.215 9.013 1.00 0.00 C ATOM 0 H ALA A 14 7.433 27.321 10.299 1.00 0.00 H new ATOM 0 HA ALA A 14 8.001 26.777 7.381 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.873 25.472 8.418 1.00 0.00 H new ATOM 0 HB2 ALA A 14 9.900 27.151 9.007 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.245 25.857 10.038 1.00 0.00 H new ATOM 181 N GLY A 15 6.984 24.529 9.574 1.00 0.00 N ATOM 182 CA GLY A 15 6.202 23.258 9.646 1.00 0.00 C ATOM 183 C GLY A 15 5.584 23.106 11.036 1.00 0.00 C ATOM 184 O GLY A 15 4.438 23.448 11.254 1.00 0.00 O ATOM 0 H GLY A 15 7.367 24.853 10.462 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.419 23.259 8.888 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.851 22.409 9.432 1.00 0.00 H new ATOM 188 N CYS A 16 6.335 22.602 11.981 1.00 0.00 N ATOM 189 CA CYS A 16 5.785 22.437 13.362 1.00 0.00 C ATOM 190 C CYS A 16 5.970 23.732 14.157 1.00 0.00 C ATOM 191 O CYS A 16 7.030 24.331 14.113 1.00 0.00 O ATOM 192 CB CYS A 16 6.594 21.315 14.033 1.00 0.00 C ATOM 193 SG CYS A 16 7.233 20.139 12.811 1.00 0.00 S ATOM 0 H CYS A 16 7.301 22.298 11.858 1.00 0.00 H new ATOM 0 HA CYS A 16 4.722 22.200 13.328 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.423 21.747 14.593 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.964 20.790 14.751 1.00 0.00 H new ATOM 198 N PRO A 17 4.943 24.123 14.874 1.00 0.00 N ATOM 199 CA PRO A 17 5.026 25.355 15.702 1.00 0.00 C ATOM 200 C PRO A 17 5.919 25.097 16.920 1.00 0.00 C ATOM 201 O PRO A 17 5.452 24.976 18.042 1.00 0.00 O ATOM 202 CB PRO A 17 3.573 25.614 16.112 1.00 0.00 C ATOM 203 CG PRO A 17 2.903 24.272 16.040 1.00 0.00 C ATOM 204 CD PRO A 17 3.625 23.471 14.982 1.00 0.00 C ATOM 0 HA PRO A 17 5.460 26.208 15.181 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.515 26.030 17.118 1.00 0.00 H new ATOM 0 HB3 PRO A 17 3.096 26.330 15.443 1.00 0.00 H new ATOM 0 HG2 PRO A 17 2.949 23.766 17.004 1.00 0.00 H new ATOM 0 HG3 PRO A 17 1.848 24.381 15.788 1.00 0.00 H new ATOM 0 HD2 PRO A 17 3.721 22.424 15.271 1.00 0.00 H new ATOM 0 HD3 PRO A 17 3.091 23.492 14.032 1.00 0.00 H new ATOM 212 N GLY A 18 7.202 24.989 16.704 1.00 0.00 N ATOM 213 CA GLY A 18 8.141 24.721 17.833 1.00 0.00 C ATOM 214 C GLY A 18 8.341 23.210 17.991 1.00 0.00 C ATOM 215 O GLY A 18 9.448 22.726 18.078 1.00 0.00 O ATOM 0 H GLY A 18 7.643 25.075 15.789 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.099 25.207 17.645 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.745 25.144 18.756 1.00 0.00 H new ATOM 219 N GLY A 19 7.274 22.460 18.035 1.00 0.00 N ATOM 220 CA GLY A 19 7.391 20.976 18.194 1.00 0.00 C ATOM 221 C GLY A 19 7.855 20.324 16.890 1.00 0.00 C ATOM 222 O GLY A 19 7.121 19.581 16.269 1.00 0.00 O ATOM 0 H GLY A 19 6.319 22.811 17.967 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.097 20.746 18.992 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.428 20.561 18.491 1.00 0.00 H new ATOM 226 N CYS A 20 9.068 20.579 16.477 1.00 0.00 N ATOM 227 CA CYS A 20 9.585 19.961 15.217 1.00 0.00 C ATOM 228 C CYS A 20 10.923 19.277 15.505 1.00 0.00 C ATOM 229 O CYS A 20 11.977 19.764 15.140 1.00 0.00 O ATOM 230 CB CYS A 20 9.763 21.123 14.237 1.00 0.00 C ATOM 231 SG CYS A 20 9.183 20.632 12.587 1.00 0.00 S ATOM 0 H CYS A 20 9.727 21.191 16.959 1.00 0.00 H new ATOM 0 HA CYS A 20 8.913 19.205 14.810 1.00 0.00 H new ATOM 0 HB2 CYS A 20 9.205 21.992 14.585 1.00 0.00 H new ATOM 0 HB3 CYS A 20 10.812 21.415 14.192 1.00 0.00 H new ATOM 236 N VAL A 21 10.880 18.165 16.182 1.00 0.00 N ATOM 237 CA VAL A 21 12.144 17.437 16.529 1.00 0.00 C ATOM 238 C VAL A 21 12.095 15.967 16.066 1.00 0.00 C ATOM 239 O VAL A 21 13.120 15.326 15.927 1.00 0.00 O ATOM 240 CB VAL A 21 12.251 17.539 18.059 1.00 0.00 C ATOM 241 CG1 VAL A 21 11.087 16.801 18.729 1.00 0.00 C ATOM 242 CG2 VAL A 21 13.567 16.918 18.525 1.00 0.00 C ATOM 0 H VAL A 21 10.023 17.722 16.514 1.00 0.00 H new ATOM 0 HA VAL A 21 13.011 17.869 16.030 1.00 0.00 H new ATOM 0 HB VAL A 21 12.216 18.592 18.338 1.00 0.00 H new ATOM 0 HG11 VAL A 21 11.179 16.884 19.812 1.00 0.00 H new ATOM 0 HG12 VAL A 21 10.144 17.244 18.410 1.00 0.00 H new ATOM 0 HG13 VAL A 21 11.109 15.750 18.442 1.00 0.00 H new ATOM 0 HG21 VAL A 21 13.640 16.992 19.610 1.00 0.00 H new ATOM 0 HG22 VAL A 21 13.599 15.869 18.230 1.00 0.00 H new ATOM 0 HG23 VAL A 21 14.402 17.449 18.068 1.00 0.00 H new ATOM 252 N GLU A 22 10.927 15.423 15.820 1.00 0.00 N ATOM 253 CA GLU A 22 10.843 14.005 15.367 1.00 0.00 C ATOM 254 C GLU A 22 11.150 13.908 13.862 1.00 0.00 C ATOM 255 O GLU A 22 10.406 13.311 13.108 1.00 0.00 O ATOM 256 CB GLU A 22 9.395 13.583 15.656 1.00 0.00 C ATOM 257 CG GLU A 22 9.235 13.277 17.149 1.00 0.00 C ATOM 258 CD GLU A 22 7.760 13.343 17.533 1.00 0.00 C ATOM 259 OE1 GLU A 22 7.056 12.380 17.283 1.00 0.00 O ATOM 260 OE2 GLU A 22 7.356 14.354 18.075 1.00 0.00 O ATOM 0 H GLU A 22 10.031 15.902 15.914 1.00 0.00 H new ATOM 0 HA GLU A 22 11.562 13.363 15.876 1.00 0.00 H new ATOM 0 HB2 GLU A 22 8.709 14.377 15.362 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.137 12.704 15.065 1.00 0.00 H new ATOM 0 HG2 GLU A 22 9.635 12.288 17.372 1.00 0.00 H new ATOM 0 HG3 GLU A 22 9.807 13.993 17.740 1.00 0.00 H new ATOM 267 N GLU A 23 12.231 14.491 13.415 1.00 0.00 N ATOM 268 CA GLU A 23 12.573 14.432 11.967 1.00 0.00 C ATOM 269 C GLU A 23 13.426 13.187 11.675 1.00 0.00 C ATOM 270 O GLU A 23 13.627 12.348 12.535 1.00 0.00 O ATOM 271 CB GLU A 23 13.365 15.716 11.691 1.00 0.00 C ATOM 272 CG GLU A 23 12.454 16.739 11.006 1.00 0.00 C ATOM 273 CD GLU A 23 12.961 18.147 11.296 1.00 0.00 C ATOM 274 OE1 GLU A 23 13.882 18.573 10.621 1.00 0.00 O ATOM 275 OE2 GLU A 23 12.421 18.777 12.188 1.00 0.00 O ATOM 0 H GLU A 23 12.893 15.007 13.994 1.00 0.00 H new ATOM 0 HA GLU A 23 11.689 14.362 11.334 1.00 0.00 H new ATOM 0 HB2 GLU A 23 13.752 16.125 12.624 1.00 0.00 H new ATOM 0 HB3 GLU A 23 14.225 15.497 11.058 1.00 0.00 H new ATOM 0 HG2 GLU A 23 12.435 16.562 9.931 1.00 0.00 H new ATOM 0 HG3 GLU A 23 11.431 16.628 11.365 1.00 0.00 H new ATOM 282 N GLU A 24 13.927 13.072 10.466 1.00 0.00 N ATOM 283 CA GLU A 24 14.769 11.901 10.082 1.00 0.00 C ATOM 284 C GLU A 24 14.008 10.592 10.327 1.00 0.00 C ATOM 285 O GLU A 24 14.446 9.734 11.075 1.00 0.00 O ATOM 286 CB GLU A 24 16.014 12.002 10.967 1.00 0.00 C ATOM 287 CG GLU A 24 17.265 12.135 10.092 1.00 0.00 C ATOM 288 CD GLU A 24 18.378 11.241 10.635 1.00 0.00 C ATOM 289 OE1 GLU A 24 18.725 11.398 11.792 1.00 0.00 O ATOM 290 OE2 GLU A 24 18.877 10.433 9.877 1.00 0.00 O ATOM 0 H GLU A 24 13.783 13.753 9.720 1.00 0.00 H new ATOM 0 HA GLU A 24 15.032 11.904 9.024 1.00 0.00 H new ATOM 0 HB2 GLU A 24 15.930 12.863 11.631 1.00 0.00 H new ATOM 0 HB3 GLU A 24 16.094 11.118 11.600 1.00 0.00 H new ATOM 0 HG2 GLU A 24 17.032 11.856 9.064 1.00 0.00 H new ATOM 0 HG3 GLU A 24 17.597 13.173 10.073 1.00 0.00 H new ATOM 297 N ASP A 25 12.874 10.426 9.694 1.00 0.00 N ATOM 298 CA ASP A 25 12.085 9.169 9.879 1.00 0.00 C ATOM 299 C ASP A 25 12.293 8.238 8.673 1.00 0.00 C ATOM 300 O ASP A 25 13.092 8.515 7.800 1.00 0.00 O ATOM 301 CB ASP A 25 10.614 9.619 9.996 1.00 0.00 C ATOM 302 CG ASP A 25 10.011 9.880 8.614 1.00 0.00 C ATOM 303 OD1 ASP A 25 10.389 10.859 7.997 1.00 0.00 O ATOM 304 OD2 ASP A 25 9.165 9.106 8.202 1.00 0.00 O ATOM 0 H ASP A 25 12.460 11.107 9.057 1.00 0.00 H new ATOM 0 HA ASP A 25 12.394 8.610 10.762 1.00 0.00 H new ATOM 0 HB2 ASP A 25 10.035 8.852 10.511 1.00 0.00 H new ATOM 0 HB3 ASP A 25 10.553 10.524 10.600 1.00 0.00 H new ATOM 309 N GLY A 26 11.586 7.140 8.622 1.00 0.00 N ATOM 310 CA GLY A 26 11.751 6.196 7.474 1.00 0.00 C ATOM 311 C GLY A 26 13.005 5.348 7.685 1.00 0.00 C ATOM 312 O GLY A 26 12.922 4.165 7.943 1.00 0.00 O ATOM 0 H GLY A 26 10.902 6.855 9.323 1.00 0.00 H new ATOM 0 HA2 GLY A 26 10.875 5.553 7.390 1.00 0.00 H new ATOM 0 HA3 GLY A 26 11.829 6.753 6.540 1.00 0.00 H new ATOM 316 N GLY A 27 14.165 5.941 7.585 1.00 0.00 N ATOM 317 CA GLY A 27 15.425 5.163 7.786 1.00 0.00 C ATOM 318 C GLY A 27 16.513 5.692 6.844 1.00 0.00 C ATOM 319 O GLY A 27 16.398 5.589 5.641 1.00 0.00 O ATOM 0 H GLY A 27 14.296 6.930 7.373 1.00 0.00 H new ATOM 0 HA2 GLY A 27 15.755 5.247 8.822 1.00 0.00 H new ATOM 0 HA3 GLY A 27 15.246 4.105 7.593 1.00 0.00 H new ATOM 323 N SER A 28 17.564 6.254 7.382 1.00 0.00 N ATOM 324 CA SER A 28 18.663 6.792 6.515 1.00 0.00 C ATOM 325 C SER A 28 19.605 5.656 6.087 1.00 0.00 C ATOM 326 O SER A 28 19.859 4.740 6.846 1.00 0.00 O ATOM 327 CB SER A 28 19.397 7.810 7.395 1.00 0.00 C ATOM 328 OG SER A 28 18.527 8.903 7.672 1.00 0.00 O ATOM 0 H SER A 28 17.712 6.365 8.385 1.00 0.00 H new ATOM 0 HA SER A 28 18.286 7.247 5.599 1.00 0.00 H new ATOM 0 HB2 SER A 28 19.718 7.340 8.325 1.00 0.00 H new ATOM 0 HB3 SER A 28 20.296 8.164 6.890 1.00 0.00 H new ATOM 0 HG SER A 28 18.803 9.337 8.506 1.00 0.00 H new ATOM 334 N PRO A 29 20.088 5.749 4.867 1.00 0.00 N ATOM 335 CA PRO A 29 20.996 4.703 4.323 1.00 0.00 C ATOM 336 C PRO A 29 22.394 4.800 4.955 1.00 0.00 C ATOM 337 O PRO A 29 23.255 5.507 4.465 1.00 0.00 O ATOM 338 CB PRO A 29 21.048 5.015 2.828 1.00 0.00 C ATOM 339 CG PRO A 29 20.719 6.473 2.718 1.00 0.00 C ATOM 340 CD PRO A 29 19.836 6.823 3.890 1.00 0.00 C ATOM 0 HA PRO A 29 20.649 3.691 4.533 1.00 0.00 H new ATOM 0 HB2 PRO A 29 22.034 4.802 2.416 1.00 0.00 H new ATOM 0 HB3 PRO A 29 20.333 4.407 2.274 1.00 0.00 H new ATOM 0 HG2 PRO A 29 21.628 7.074 2.729 1.00 0.00 H new ATOM 0 HG3 PRO A 29 20.210 6.682 1.777 1.00 0.00 H new ATOM 0 HD2 PRO A 29 20.088 7.801 4.300 1.00 0.00 H new ATOM 0 HD3 PRO A 29 18.786 6.859 3.600 1.00 0.00 H new ATOM 348 N ALA A 30 22.625 4.095 6.032 1.00 0.00 N ATOM 349 CA ALA A 30 23.963 4.145 6.690 1.00 0.00 C ATOM 350 C ALA A 30 24.851 2.994 6.196 1.00 0.00 C ATOM 351 O ALA A 30 25.947 3.211 5.711 1.00 0.00 O ATOM 352 CB ALA A 30 23.679 4.001 8.191 1.00 0.00 C ATOM 0 H ALA A 30 21.943 3.486 6.484 1.00 0.00 H new ATOM 0 HA ALA A 30 24.494 5.070 6.463 1.00 0.00 H new ATOM 0 HB1 ALA A 30 24.618 4.029 8.743 1.00 0.00 H new ATOM 0 HB2 ALA A 30 23.040 4.820 8.521 1.00 0.00 H new ATOM 0 HB3 ALA A 30 23.177 3.052 8.377 1.00 0.00 H new ATOM 358 N GLU A 31 24.383 1.775 6.314 1.00 0.00 N ATOM 359 CA GLU A 31 25.195 0.604 5.858 1.00 0.00 C ATOM 360 C GLU A 31 25.114 0.441 4.328 1.00 0.00 C ATOM 361 O GLU A 31 25.805 -0.378 3.752 1.00 0.00 O ATOM 362 CB GLU A 31 24.566 -0.609 6.563 1.00 0.00 C ATOM 363 CG GLU A 31 25.363 -1.880 6.247 1.00 0.00 C ATOM 364 CD GLU A 31 24.883 -3.031 7.136 1.00 0.00 C ATOM 365 OE1 GLU A 31 24.817 -2.842 8.339 1.00 0.00 O ATOM 366 OE2 GLU A 31 24.590 -4.087 6.599 1.00 0.00 O ATOM 0 H GLU A 31 23.472 1.540 6.707 1.00 0.00 H new ATOM 0 HA GLU A 31 26.251 0.722 6.100 1.00 0.00 H new ATOM 0 HB2 GLU A 31 24.546 -0.442 7.640 1.00 0.00 H new ATOM 0 HB3 GLU A 31 23.532 -0.730 6.240 1.00 0.00 H new ATOM 0 HG2 GLU A 31 25.241 -2.145 5.197 1.00 0.00 H new ATOM 0 HG3 GLU A 31 26.426 -1.703 6.409 1.00 0.00 H new ATOM 373 N GLY A 32 24.277 1.201 3.662 1.00 0.00 N ATOM 374 CA GLY A 32 24.161 1.066 2.179 1.00 0.00 C ATOM 375 C GLY A 32 23.079 0.037 1.824 1.00 0.00 C ATOM 376 O GLY A 32 22.692 -0.091 0.679 1.00 0.00 O ATOM 0 H GLY A 32 23.672 1.906 4.082 1.00 0.00 H new ATOM 0 HA2 GLY A 32 23.914 2.031 1.737 1.00 0.00 H new ATOM 0 HA3 GLY A 32 25.118 0.758 1.758 1.00 0.00 H new ATOM 380 N CYS A 33 22.584 -0.700 2.789 1.00 0.00 N ATOM 381 CA CYS A 33 21.532 -1.719 2.495 1.00 0.00 C ATOM 382 C CYS A 33 20.161 -1.046 2.369 1.00 0.00 C ATOM 383 O CYS A 33 19.273 -1.276 3.163 1.00 0.00 O ATOM 384 CB CYS A 33 21.555 -2.680 3.691 1.00 0.00 C ATOM 385 SG CYS A 33 23.018 -3.740 3.586 1.00 0.00 S ATOM 0 H CYS A 33 22.864 -0.639 3.768 1.00 0.00 H new ATOM 0 HA CYS A 33 21.716 -2.239 1.555 1.00 0.00 H new ATOM 0 HB2 CYS A 33 21.568 -2.116 4.624 1.00 0.00 H new ATOM 0 HB3 CYS A 33 20.651 -3.289 3.699 1.00 0.00 H new ATOM 390 N ALA A 34 19.985 -0.224 1.368 1.00 0.00 N ATOM 391 CA ALA A 34 18.669 0.458 1.182 1.00 0.00 C ATOM 392 C ALA A 34 17.675 -0.512 0.530 1.00 0.00 C ATOM 393 O ALA A 34 16.511 -0.551 0.873 1.00 0.00 O ATOM 394 CB ALA A 34 18.951 1.645 0.255 1.00 0.00 C ATOM 0 H ALA A 34 20.694 0.005 0.672 1.00 0.00 H new ATOM 0 HA ALA A 34 18.234 0.786 2.126 1.00 0.00 H new ATOM 0 HB1 ALA A 34 18.026 2.193 0.074 1.00 0.00 H new ATOM 0 HB2 ALA A 34 19.680 2.307 0.723 1.00 0.00 H new ATOM 0 HB3 ALA A 34 19.348 1.280 -0.693 1.00 0.00 H new ATOM 400 N GLU A 35 18.136 -1.302 -0.401 1.00 0.00 N ATOM 401 CA GLU A 35 17.237 -2.287 -1.073 1.00 0.00 C ATOM 402 C GLU A 35 17.258 -3.613 -0.301 1.00 0.00 C ATOM 403 O GLU A 35 18.143 -3.859 0.504 1.00 0.00 O ATOM 404 CB GLU A 35 17.810 -2.451 -2.484 1.00 0.00 C ATOM 405 CG GLU A 35 17.777 -1.097 -3.206 1.00 0.00 C ATOM 406 CD GLU A 35 18.255 -1.260 -4.648 1.00 0.00 C ATOM 407 OE1 GLU A 35 17.627 -2.006 -5.380 1.00 0.00 O ATOM 408 OE2 GLU A 35 19.231 -0.627 -5.004 1.00 0.00 O ATOM 0 H GLU A 35 19.102 -1.308 -0.728 1.00 0.00 H new ATOM 0 HA GLU A 35 16.198 -1.960 -1.107 1.00 0.00 H new ATOM 0 HB2 GLU A 35 18.833 -2.824 -2.432 1.00 0.00 H new ATOM 0 HB3 GLU A 35 17.230 -3.187 -3.041 1.00 0.00 H new ATOM 0 HG2 GLU A 35 16.764 -0.694 -3.194 1.00 0.00 H new ATOM 0 HG3 GLU A 35 18.411 -0.381 -2.683 1.00 0.00 H new ATOM 415 N ALA A 36 16.291 -4.465 -0.524 1.00 0.00 N ATOM 416 CA ALA A 36 16.252 -5.763 0.212 1.00 0.00 C ATOM 417 C ALA A 36 17.226 -6.763 -0.417 1.00 0.00 C ATOM 418 O ALA A 36 17.983 -7.416 0.273 1.00 0.00 O ATOM 419 CB ALA A 36 14.809 -6.262 0.079 1.00 0.00 C ATOM 0 H ALA A 36 15.527 -4.318 -1.184 1.00 0.00 H new ATOM 0 HA ALA A 36 16.546 -5.648 1.255 1.00 0.00 H new ATOM 0 HB1 ALA A 36 14.704 -7.215 0.597 1.00 0.00 H new ATOM 0 HB2 ALA A 36 14.130 -5.533 0.520 1.00 0.00 H new ATOM 0 HB3 ALA A 36 14.565 -6.394 -0.975 1.00 0.00 H new ATOM 425 N GLU A 37 17.220 -6.886 -1.721 1.00 0.00 N ATOM 426 CA GLU A 37 18.147 -7.849 -2.381 1.00 0.00 C ATOM 427 C GLU A 37 19.427 -7.130 -2.838 1.00 0.00 C ATOM 428 O GLU A 37 19.732 -7.062 -4.014 1.00 0.00 O ATOM 429 CB GLU A 37 17.365 -8.419 -3.575 1.00 0.00 C ATOM 430 CG GLU A 37 17.289 -9.947 -3.450 1.00 0.00 C ATOM 431 CD GLU A 37 16.096 -10.474 -4.244 1.00 0.00 C ATOM 432 OE1 GLU A 37 15.026 -10.566 -3.673 1.00 0.00 O ATOM 433 OE2 GLU A 37 16.273 -10.787 -5.407 1.00 0.00 O ATOM 0 H GLU A 37 16.615 -6.362 -2.353 1.00 0.00 H new ATOM 0 HA GLU A 37 18.466 -8.643 -1.706 1.00 0.00 H new ATOM 0 HB2 GLU A 37 16.361 -7.995 -3.603 1.00 0.00 H new ATOM 0 HB3 GLU A 37 17.854 -8.143 -4.509 1.00 0.00 H new ATOM 0 HG2 GLU A 37 18.210 -10.397 -3.819 1.00 0.00 H new ATOM 0 HG3 GLU A 37 17.193 -10.231 -2.402 1.00 0.00 H new ATOM 440 N GLY A 38 20.176 -6.586 -1.913 1.00 0.00 N ATOM 441 CA GLY A 38 21.434 -5.872 -2.295 1.00 0.00 C ATOM 442 C GLY A 38 22.494 -5.996 -1.189 1.00 0.00 C ATOM 443 O GLY A 38 23.443 -5.240 -1.154 1.00 0.00 O ATOM 0 H GLY A 38 19.973 -6.604 -0.914 1.00 0.00 H new ATOM 0 HA2 GLY A 38 21.823 -6.286 -3.225 1.00 0.00 H new ATOM 0 HA3 GLY A 38 21.218 -4.820 -2.480 1.00 0.00 H new ATOM 447 N CYS A 39 22.350 -6.928 -0.283 1.00 0.00 N ATOM 448 CA CYS A 39 23.369 -7.069 0.811 1.00 0.00 C ATOM 449 C CYS A 39 23.586 -8.541 1.183 1.00 0.00 C ATOM 450 O CYS A 39 23.962 -8.845 2.300 1.00 0.00 O ATOM 451 CB CYS A 39 22.784 -6.309 2.006 1.00 0.00 C ATOM 452 SG CYS A 39 22.932 -4.526 1.729 1.00 0.00 S ATOM 0 H CYS A 39 21.579 -7.595 -0.249 1.00 0.00 H new ATOM 0 HA CYS A 39 24.338 -6.679 0.501 1.00 0.00 H new ATOM 0 HB2 CYS A 39 21.737 -6.579 2.144 1.00 0.00 H new ATOM 0 HB3 CYS A 39 23.309 -6.589 2.919 1.00 0.00 H new ATOM 457 N LEU A 40 23.357 -9.448 0.262 1.00 0.00 N ATOM 458 CA LEU A 40 23.547 -10.910 0.542 1.00 0.00 C ATOM 459 C LEU A 40 22.925 -11.316 1.894 1.00 0.00 C ATOM 460 O LEU A 40 23.616 -11.693 2.822 1.00 0.00 O ATOM 461 CB LEU A 40 25.069 -11.131 0.552 1.00 0.00 C ATOM 462 CG LEU A 40 25.398 -12.466 -0.123 1.00 0.00 C ATOM 463 CD1 LEU A 40 26.902 -12.549 -0.385 1.00 0.00 C ATOM 464 CD2 LEU A 40 24.982 -13.623 0.791 1.00 0.00 C ATOM 0 H LEU A 40 23.042 -9.235 -0.685 1.00 0.00 H new ATOM 0 HA LEU A 40 23.050 -11.523 -0.210 1.00 0.00 H new ATOM 0 HB2 LEU A 40 25.569 -10.315 0.030 1.00 0.00 H new ATOM 0 HB3 LEU A 40 25.440 -11.129 1.577 1.00 0.00 H new ATOM 0 HG LEU A 40 24.856 -12.534 -1.066 1.00 0.00 H new ATOM 0 HD11 LEU A 40 27.136 -13.499 -0.865 1.00 0.00 H new ATOM 0 HD12 LEU A 40 27.204 -11.729 -1.037 1.00 0.00 H new ATOM 0 HD13 LEU A 40 27.440 -12.478 0.560 1.00 0.00 H new ATOM 0 HD21 LEU A 40 25.217 -14.571 0.308 1.00 0.00 H new ATOM 0 HD22 LEU A 40 25.522 -13.553 1.735 1.00 0.00 H new ATOM 0 HD23 LEU A 40 23.910 -13.569 0.981 1.00 0.00 H new ATOM 476 N ARG A 41 21.621 -11.266 1.996 1.00 0.00 N ATOM 477 CA ARG A 41 20.936 -11.672 3.264 1.00 0.00 C ATOM 478 C ARG A 41 19.411 -11.675 3.054 1.00 0.00 C ATOM 479 O ARG A 41 18.820 -10.658 2.747 1.00 0.00 O ATOM 480 CB ARG A 41 21.346 -10.643 4.333 1.00 0.00 C ATOM 481 CG ARG A 41 21.219 -9.215 3.791 1.00 0.00 C ATOM 482 CD ARG A 41 21.544 -8.218 4.910 1.00 0.00 C ATOM 483 NE ARG A 41 23.021 -7.967 4.805 1.00 0.00 N ATOM 484 CZ ARG A 41 23.567 -6.901 5.374 1.00 0.00 C ATOM 485 NH1 ARG A 41 22.836 -6.046 6.044 1.00 0.00 N ATOM 486 NH2 ARG A 41 24.858 -6.699 5.287 1.00 0.00 N ATOM 0 H ARG A 41 20.996 -10.959 1.251 1.00 0.00 H new ATOM 0 HA ARG A 41 21.222 -12.677 3.574 1.00 0.00 H new ATOM 0 HB2 ARG A 41 20.717 -10.759 5.216 1.00 0.00 H new ATOM 0 HB3 ARG A 41 22.373 -10.828 4.647 1.00 0.00 H new ATOM 0 HG2 ARG A 41 21.898 -9.071 2.951 1.00 0.00 H new ATOM 0 HG3 ARG A 41 20.209 -9.044 3.417 1.00 0.00 H new ATOM 0 HD2 ARG A 41 20.979 -7.294 4.789 1.00 0.00 H new ATOM 0 HD3 ARG A 41 21.283 -8.625 5.887 1.00 0.00 H new ATOM 0 HE ARG A 41 23.610 -8.623 4.291 1.00 0.00 H new ATOM 0 HH11 ARG A 41 21.831 -6.195 6.134 1.00 0.00 H new ATOM 0 HH12 ARG A 41 23.272 -5.231 6.476 1.00 0.00 H new ATOM 0 HH21 ARG A 41 25.445 -7.362 4.781 1.00 0.00 H new ATOM 0 HH22 ARG A 41 25.276 -5.878 5.725 1.00 0.00 H new ATOM 500 N ARG A 42 18.782 -12.815 3.206 1.00 0.00 N ATOM 501 CA ARG A 42 17.305 -12.895 3.012 1.00 0.00 C ATOM 502 C ARG A 42 16.643 -13.726 4.119 1.00 0.00 C ATOM 503 O ARG A 42 15.598 -13.368 4.623 1.00 0.00 O ATOM 504 CB ARG A 42 17.100 -13.551 1.639 1.00 0.00 C ATOM 505 CG ARG A 42 16.297 -12.607 0.734 1.00 0.00 C ATOM 506 CD ARG A 42 15.794 -13.371 -0.499 1.00 0.00 C ATOM 507 NE ARG A 42 15.083 -12.352 -1.332 1.00 0.00 N ATOM 508 CZ ARG A 42 13.815 -12.066 -1.131 1.00 0.00 C ATOM 509 NH1 ARG A 42 13.142 -12.651 -0.166 1.00 0.00 N ATOM 510 NH2 ARG A 42 13.230 -11.195 -1.902 1.00 0.00 N ATOM 0 H ARG A 42 19.232 -13.695 3.457 1.00 0.00 H new ATOM 0 HA ARG A 42 16.846 -11.907 3.058 1.00 0.00 H new ATOM 0 HB2 ARG A 42 18.065 -13.775 1.184 1.00 0.00 H new ATOM 0 HB3 ARG A 42 16.573 -14.499 1.752 1.00 0.00 H new ATOM 0 HG2 ARG A 42 15.453 -12.191 1.285 1.00 0.00 H new ATOM 0 HG3 ARG A 42 16.920 -11.768 0.424 1.00 0.00 H new ATOM 0 HD2 ARG A 42 16.622 -13.820 -1.048 1.00 0.00 H new ATOM 0 HD3 ARG A 42 15.124 -14.182 -0.213 1.00 0.00 H new ATOM 0 HE ARG A 42 15.592 -11.869 -2.072 1.00 0.00 H new ATOM 0 HH11 ARG A 42 13.603 -13.334 0.436 1.00 0.00 H new ATOM 0 HH12 ARG A 42 12.159 -12.422 -0.018 1.00 0.00 H new ATOM 0 HH21 ARG A 42 13.755 -10.743 -2.651 1.00 0.00 H new ATOM 0 HH22 ARG A 42 12.247 -10.964 -1.757 1.00 0.00 H new ATOM 524 N GLU A 43 17.235 -14.831 4.491 1.00 0.00 N ATOM 525 CA GLU A 43 16.635 -15.689 5.562 1.00 0.00 C ATOM 526 C GLU A 43 16.464 -14.888 6.857 1.00 0.00 C ATOM 527 O GLU A 43 17.374 -14.212 7.304 1.00 0.00 O ATOM 528 CB GLU A 43 17.625 -16.837 5.763 1.00 0.00 C ATOM 529 CG GLU A 43 17.445 -17.871 4.651 1.00 0.00 C ATOM 530 CD GLU A 43 16.860 -19.148 5.245 1.00 0.00 C ATOM 531 OE1 GLU A 43 17.629 -19.949 5.744 1.00 0.00 O ATOM 532 OE2 GLU A 43 15.654 -19.308 5.186 1.00 0.00 O ATOM 0 H GLU A 43 18.110 -15.179 4.100 1.00 0.00 H new ATOM 0 HA GLU A 43 15.646 -16.053 5.286 1.00 0.00 H new ATOM 0 HB2 GLU A 43 18.646 -16.455 5.757 1.00 0.00 H new ATOM 0 HB3 GLU A 43 17.465 -17.302 6.736 1.00 0.00 H new ATOM 0 HG2 GLU A 43 16.785 -17.480 3.877 1.00 0.00 H new ATOM 0 HG3 GLU A 43 18.403 -18.082 4.176 1.00 0.00 H new ATOM 539 N GLY A 44 15.307 -14.954 7.457 1.00 0.00 N ATOM 540 CA GLY A 44 15.065 -14.191 8.723 1.00 0.00 C ATOM 541 C GLY A 44 14.201 -15.019 9.677 1.00 0.00 C ATOM 542 O GLY A 44 14.500 -15.128 10.852 1.00 0.00 O ATOM 0 H GLY A 44 14.514 -15.504 7.127 1.00 0.00 H new ATOM 0 HA2 GLY A 44 16.015 -13.948 9.198 1.00 0.00 H new ATOM 0 HA3 GLY A 44 14.570 -13.246 8.499 1.00 0.00 H new ATOM 546 N GLN A 45 13.136 -15.599 9.192 1.00 0.00 N ATOM 547 CA GLN A 45 12.256 -16.420 10.081 1.00 0.00 C ATOM 548 C GLN A 45 12.033 -17.814 9.484 1.00 0.00 C ATOM 549 O GLN A 45 11.825 -18.734 10.252 1.00 0.00 O ATOM 550 CB GLN A 45 10.931 -15.654 10.152 1.00 0.00 C ATOM 551 CG GLN A 45 11.069 -14.468 11.116 1.00 0.00 C ATOM 552 CD GLN A 45 10.336 -14.779 12.423 1.00 0.00 C ATOM 553 OE1 GLN A 45 10.461 -15.863 12.962 1.00 0.00 O ATOM 554 NE2 GLN A 45 9.572 -13.872 12.959 1.00 0.00 N ATOM 555 OXT GLN A 45 12.051 -17.931 8.273 1.00 0.00 O ATOM 0 H GLN A 45 12.835 -15.541 8.219 1.00 0.00 H new ATOM 0 HA GLN A 45 12.700 -16.566 11.066 1.00 0.00 H new ATOM 0 HB2 GLN A 45 10.652 -15.298 9.160 1.00 0.00 H new ATOM 0 HB3 GLN A 45 10.134 -16.317 10.488 1.00 0.00 H new ATOM 0 HG2 GLN A 45 12.122 -14.270 11.316 1.00 0.00 H new ATOM 0 HG3 GLN A 45 10.656 -13.567 10.662 1.00 0.00 H new ATOM 0 HE21 GLN A 45 9.466 -12.963 12.508 1.00 0.00 H new ATOM 0 HE22 GLN A 45 9.079 -14.070 13.830 1.00 0.00 H new TER 564 GLN A 45