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+ -109:sc= 0.0861 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.0346 X(o=-0.035,f=0) USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-1.7!) USER MOD Single : A 28 SER OG : rot 81:sc= -1.77! USER MOD Single : A 45 GLN : amide:sc= -0.131 X(o=-0.13,f=-0.0011) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 59.612 23.807 -1.255 1.00 0.00 N ATOM 2 CA ALA A 1 59.151 23.495 0.132 1.00 0.00 C ATOM 3 C ALA A 1 58.455 22.131 0.161 1.00 0.00 C ATOM 4 O ALA A 1 58.197 21.536 -0.871 1.00 0.00 O ATOM 5 CB ALA A 1 58.165 24.612 0.491 1.00 0.00 C ATOM 0 H1 ALA A 1 60.649 23.747 -1.298 1.00 0.00 H new ATOM 0 H2 ALA A 1 59.198 23.123 -1.920 1.00 0.00 H new ATOM 0 H3 ALA A 1 59.310 24.768 -1.513 1.00 0.00 H new ATOM 0 HA ALA A 1 59.979 23.446 0.840 1.00 0.00 H new ATOM 0 HB1 ALA A 1 57.783 24.450 1.499 1.00 0.00 H new ATOM 0 HB2 ALA A 1 58.674 25.575 0.446 1.00 0.00 H new ATOM 0 HB3 ALA A 1 57.336 24.607 -0.216 1.00 0.00 H new ATOM 13 N LEU A 2 58.149 21.625 1.330 1.00 0.00 N ATOM 14 CA LEU A 2 57.476 20.298 1.428 1.00 0.00 C ATOM 15 C LEU A 2 55.962 20.438 1.682 1.00 0.00 C ATOM 16 O LEU A 2 55.251 19.457 1.741 1.00 0.00 O ATOM 17 CB LEU A 2 58.156 19.587 2.609 1.00 0.00 C ATOM 18 CG LEU A 2 57.774 20.267 3.933 1.00 0.00 C ATOM 19 CD1 LEU A 2 57.235 19.220 4.910 1.00 0.00 C ATOM 20 CD2 LEU A 2 59.007 20.939 4.544 1.00 0.00 C ATOM 0 H LEU A 2 58.338 22.078 2.224 1.00 0.00 H new ATOM 0 HA LEU A 2 57.571 19.741 0.496 1.00 0.00 H new ATOM 0 HB2 LEU A 2 57.858 18.539 2.632 1.00 0.00 H new ATOM 0 HB3 LEU A 2 59.238 19.608 2.481 1.00 0.00 H new ATOM 0 HG LEU A 2 57.008 21.018 3.741 1.00 0.00 H new ATOM 0 HD11 LEU A 2 56.964 19.703 5.849 1.00 0.00 H new ATOM 0 HD12 LEU A 2 56.354 18.742 4.481 1.00 0.00 H new ATOM 0 HD13 LEU A 2 58.002 18.468 5.097 1.00 0.00 H new ATOM 0 HD21 LEU A 2 58.732 21.420 5.483 1.00 0.00 H new ATOM 0 HD22 LEU A 2 59.775 20.188 4.732 1.00 0.00 H new ATOM 0 HD23 LEU A 2 59.394 21.688 3.852 1.00 0.00 H new ATOM 32 N ALA A 3 55.469 21.644 1.844 1.00 0.00 N ATOM 33 CA ALA A 3 54.005 21.831 2.112 1.00 0.00 C ATOM 34 C ALA A 3 53.145 21.221 0.996 1.00 0.00 C ATOM 35 O ALA A 3 52.090 20.665 1.251 1.00 0.00 O ATOM 36 CB ALA A 3 53.799 23.347 2.166 1.00 0.00 C ATOM 0 H ALA A 3 56.015 22.505 1.803 1.00 0.00 H new ATOM 0 HA ALA A 3 53.707 21.334 3.035 1.00 0.00 H new ATOM 0 HB1 ALA A 3 52.749 23.565 2.359 1.00 0.00 H new ATOM 0 HB2 ALA A 3 54.410 23.769 2.964 1.00 0.00 H new ATOM 0 HB3 ALA A 3 54.092 23.788 1.213 1.00 0.00 H new ATOM 42 N ARG A 4 53.568 21.329 -0.240 1.00 0.00 N ATOM 43 CA ARG A 4 52.770 20.763 -1.362 1.00 0.00 C ATOM 44 C ARG A 4 53.662 19.928 -2.287 1.00 0.00 C ATOM 45 O ARG A 4 54.739 20.352 -2.666 1.00 0.00 O ATOM 46 CB ARG A 4 52.198 21.976 -2.105 1.00 0.00 C ATOM 47 CG ARG A 4 50.742 22.204 -1.684 1.00 0.00 C ATOM 48 CD ARG A 4 50.688 23.153 -0.477 1.00 0.00 C ATOM 49 NE ARG A 4 49.842 22.448 0.538 1.00 0.00 N ATOM 50 CZ ARG A 4 49.229 23.116 1.494 1.00 0.00 C ATOM 51 NH1 ARG A 4 49.373 24.414 1.600 1.00 0.00 N ATOM 52 NH2 ARG A 4 48.467 22.479 2.345 1.00 0.00 N ATOM 0 H ARG A 4 54.436 21.788 -0.517 1.00 0.00 H new ATOM 0 HA ARG A 4 51.981 20.100 -1.008 1.00 0.00 H new ATOM 0 HB2 ARG A 4 52.793 22.862 -1.885 1.00 0.00 H new ATOM 0 HB3 ARG A 4 52.254 21.814 -3.181 1.00 0.00 H new ATOM 0 HG2 ARG A 4 50.176 22.626 -2.515 1.00 0.00 H new ATOM 0 HG3 ARG A 4 50.275 21.253 -1.430 1.00 0.00 H new ATOM 0 HD2 ARG A 4 51.686 23.352 -0.088 1.00 0.00 H new ATOM 0 HD3 ARG A 4 50.255 24.115 -0.751 1.00 0.00 H new ATOM 0 HE ARG A 4 49.739 21.434 0.488 1.00 0.00 H new ATOM 0 HH11 ARG A 4 49.964 24.917 0.939 1.00 0.00 H new ATOM 0 HH12 ARG A 4 48.894 24.921 2.344 1.00 0.00 H new ATOM 0 HH21 ARG A 4 48.349 21.469 2.267 1.00 0.00 H new ATOM 0 HH22 ARG A 4 47.991 22.992 3.087 1.00 0.00 H new ATOM 66 N CYS A 5 53.224 18.753 -2.657 1.00 0.00 N ATOM 67 CA CYS A 5 54.041 17.890 -3.565 1.00 0.00 C ATOM 68 C CYS A 5 53.377 17.830 -4.949 1.00 0.00 C ATOM 69 O CYS A 5 52.253 17.379 -5.070 1.00 0.00 O ATOM 70 CB CYS A 5 54.058 16.507 -2.905 1.00 0.00 C ATOM 71 SG CYS A 5 55.405 15.514 -3.601 1.00 0.00 S ATOM 0 H CYS A 5 52.332 18.351 -2.369 1.00 0.00 H new ATOM 0 HA CYS A 5 55.052 18.271 -3.708 1.00 0.00 H new ATOM 0 HB2 CYS A 5 54.188 16.609 -1.828 1.00 0.00 H new ATOM 0 HB3 CYS A 5 53.104 16.005 -3.065 1.00 0.00 H new ATOM 76 N PRO A 6 54.089 18.298 -5.947 1.00 0.00 N ATOM 77 CA PRO A 6 53.549 18.309 -7.330 1.00 0.00 C ATOM 78 C PRO A 6 53.516 16.892 -7.924 1.00 0.00 C ATOM 79 O PRO A 6 54.539 16.335 -8.282 1.00 0.00 O ATOM 80 CB PRO A 6 54.533 19.196 -8.089 1.00 0.00 C ATOM 81 CG PRO A 6 55.812 19.118 -7.315 1.00 0.00 C ATOM 82 CD PRO A 6 55.448 18.857 -5.878 1.00 0.00 C ATOM 0 HA PRO A 6 52.522 18.672 -7.380 1.00 0.00 H new ATOM 0 HB2 PRO A 6 54.670 18.846 -9.112 1.00 0.00 H new ATOM 0 HB3 PRO A 6 54.172 20.223 -8.149 1.00 0.00 H new ATOM 0 HG2 PRO A 6 56.448 18.321 -7.702 1.00 0.00 H new ATOM 0 HG3 PRO A 6 56.374 20.047 -7.407 1.00 0.00 H new ATOM 0 HD2 PRO A 6 56.143 18.159 -5.411 1.00 0.00 H new ATOM 0 HD3 PRO A 6 55.473 19.773 -5.288 1.00 0.00 H new ATOM 90 N GLY A 7 52.346 16.318 -8.042 1.00 0.00 N ATOM 91 CA GLY A 7 52.225 14.947 -8.628 1.00 0.00 C ATOM 92 C GLY A 7 52.881 13.911 -7.710 1.00 0.00 C ATOM 93 O GLY A 7 53.659 13.088 -8.152 1.00 0.00 O ATOM 0 H GLY A 7 51.463 16.742 -7.756 1.00 0.00 H new ATOM 0 HA2 GLY A 7 51.174 14.699 -8.773 1.00 0.00 H new ATOM 0 HA3 GLY A 7 52.697 14.922 -9.610 1.00 0.00 H new ATOM 97 N CYS A 8 52.570 13.936 -6.440 1.00 0.00 N ATOM 98 CA CYS A 8 53.181 12.937 -5.503 1.00 0.00 C ATOM 99 C CYS A 8 52.378 11.632 -5.513 1.00 0.00 C ATOM 100 O CYS A 8 51.373 11.511 -6.190 1.00 0.00 O ATOM 101 CB CYS A 8 53.124 13.586 -4.120 1.00 0.00 C ATOM 102 SG CYS A 8 54.784 13.602 -3.395 1.00 0.00 S ATOM 0 H CYS A 8 51.924 14.599 -6.010 1.00 0.00 H new ATOM 0 HA CYS A 8 54.202 12.685 -5.791 1.00 0.00 H new ATOM 0 HB2 CYS A 8 52.740 14.603 -4.199 1.00 0.00 H new ATOM 0 HB3 CYS A 8 52.439 13.035 -3.476 1.00 0.00 H new ATOM 107 N GLY A 9 52.813 10.655 -4.761 1.00 0.00 N ATOM 108 CA GLY A 9 52.083 9.356 -4.719 1.00 0.00 C ATOM 109 C GLY A 9 50.798 9.511 -3.904 1.00 0.00 C ATOM 110 O GLY A 9 50.721 10.320 -2.996 1.00 0.00 O ATOM 0 H GLY A 9 53.645 10.702 -4.173 1.00 0.00 H new ATOM 0 HA2 GLY A 9 51.845 9.029 -5.731 1.00 0.00 H new ATOM 0 HA3 GLY A 9 52.715 8.587 -4.276 1.00 0.00 H new ATOM 114 N GLN A 10 49.792 8.735 -4.218 1.00 0.00 N ATOM 115 CA GLN A 10 48.495 8.817 -3.476 1.00 0.00 C ATOM 116 C GLN A 10 48.586 8.072 -2.136 1.00 0.00 C ATOM 117 O GLN A 10 47.741 7.259 -1.809 1.00 0.00 O ATOM 118 CB GLN A 10 47.462 8.149 -4.396 1.00 0.00 C ATOM 119 CG GLN A 10 46.527 9.208 -4.985 1.00 0.00 C ATOM 120 CD GLN A 10 45.097 8.950 -4.504 1.00 0.00 C ATOM 121 OE1 GLN A 10 44.498 9.791 -3.863 1.00 0.00 O ATOM 122 NE2 GLN A 10 44.521 7.816 -4.783 1.00 0.00 N ATOM 0 H GLN A 10 49.813 8.040 -4.965 1.00 0.00 H new ATOM 0 HA GLN A 10 48.227 9.847 -3.241 1.00 0.00 H new ATOM 0 HB2 GLN A 10 47.969 7.613 -5.198 1.00 0.00 H new ATOM 0 HB3 GLN A 10 46.885 7.413 -3.836 1.00 0.00 H new ATOM 0 HG2 GLN A 10 46.850 10.204 -4.681 1.00 0.00 H new ATOM 0 HG3 GLN A 10 46.567 9.179 -6.074 1.00 0.00 H new ATOM 0 HE21 GLN A 10 45.022 7.108 -5.321 1.00 0.00 H new ATOM 0 HE22 GLN A 10 43.569 7.635 -4.464 1.00 0.00 H new ATOM 131 N GLY A 11 49.602 8.345 -1.360 1.00 0.00 N ATOM 132 CA GLY A 11 49.753 7.660 -0.043 1.00 0.00 C ATOM 133 C GLY A 11 48.835 8.323 0.990 1.00 0.00 C ATOM 134 O GLY A 11 47.997 7.679 1.593 1.00 0.00 O ATOM 0 H GLY A 11 50.337 9.016 -1.583 1.00 0.00 H new ATOM 0 HA2 GLY A 11 49.504 6.603 -0.141 1.00 0.00 H new ATOM 0 HA3 GLY A 11 50.790 7.714 0.289 1.00 0.00 H new ATOM 138 N VAL A 12 48.988 9.610 1.195 1.00 0.00 N ATOM 139 CA VAL A 12 48.129 10.327 2.188 1.00 0.00 C ATOM 140 C VAL A 12 47.666 11.681 1.617 1.00 0.00 C ATOM 141 O VAL A 12 48.025 12.738 2.100 1.00 0.00 O ATOM 142 CB VAL A 12 49.018 10.493 3.435 1.00 0.00 C ATOM 143 CG1 VAL A 12 50.305 11.250 3.086 1.00 0.00 C ATOM 144 CG2 VAL A 12 48.256 11.262 4.522 1.00 0.00 C ATOM 0 H VAL A 12 49.673 10.195 0.716 1.00 0.00 H new ATOM 0 HA VAL A 12 47.216 9.783 2.429 1.00 0.00 H new ATOM 0 HB VAL A 12 49.280 9.501 3.802 1.00 0.00 H new ATOM 0 HG11 VAL A 12 50.919 11.356 3.981 1.00 0.00 H new ATOM 0 HG12 VAL A 12 50.860 10.695 2.329 1.00 0.00 H new ATOM 0 HG13 VAL A 12 50.053 12.237 2.699 1.00 0.00 H new ATOM 0 HG21 VAL A 12 48.891 11.375 5.401 1.00 0.00 H new ATOM 0 HG22 VAL A 12 47.979 12.247 4.145 1.00 0.00 H new ATOM 0 HG23 VAL A 12 47.356 10.711 4.794 1.00 0.00 H new ATOM 154 N GLN A 13 46.866 11.645 0.583 1.00 0.00 N ATOM 155 CA GLN A 13 46.369 12.914 -0.023 1.00 0.00 C ATOM 156 C GLN A 13 45.196 13.473 0.793 1.00 0.00 C ATOM 157 O GLN A 13 45.059 14.674 0.953 1.00 0.00 O ATOM 158 CB GLN A 13 45.922 12.543 -1.444 1.00 0.00 C ATOM 159 CG GLN A 13 45.709 13.823 -2.262 1.00 0.00 C ATOM 160 CD GLN A 13 47.013 14.211 -2.972 1.00 0.00 C ATOM 161 OE1 GLN A 13 48.018 14.450 -2.330 1.00 0.00 O ATOM 162 NE2 GLN A 13 47.042 14.280 -4.273 1.00 0.00 N ATOM 0 H GLN A 13 46.536 10.791 0.133 1.00 0.00 H new ATOM 0 HA GLN A 13 47.137 13.688 -0.036 1.00 0.00 H new ATOM 0 HB2 GLN A 13 46.674 11.914 -1.921 1.00 0.00 H new ATOM 0 HB3 GLN A 13 44.999 11.964 -1.407 1.00 0.00 H new ATOM 0 HG2 GLN A 13 44.917 13.669 -2.995 1.00 0.00 H new ATOM 0 HG3 GLN A 13 45.385 14.633 -1.609 1.00 0.00 H new ATOM 0 HE21 GLN A 13 46.200 14.080 -4.813 1.00 0.00 H new ATOM 0 HE22 GLN A 13 47.906 14.534 -4.751 1.00 0.00 H new ATOM 171 N ALA A 14 44.356 12.614 1.306 1.00 0.00 N ATOM 172 CA ALA A 14 43.192 13.091 2.112 1.00 0.00 C ATOM 173 C ALA A 14 43.540 13.078 3.608 1.00 0.00 C ATOM 174 O ALA A 14 44.528 12.501 4.019 1.00 0.00 O ATOM 175 CB ALA A 14 42.064 12.095 1.805 1.00 0.00 C ATOM 0 H ALA A 14 44.425 11.602 1.202 1.00 0.00 H new ATOM 0 HA ALA A 14 42.908 14.114 1.866 1.00 0.00 H new ATOM 0 HB1 ALA A 14 41.169 12.376 2.361 1.00 0.00 H new ATOM 0 HB2 ALA A 14 41.847 12.109 0.737 1.00 0.00 H new ATOM 0 HB3 ALA A 14 42.374 11.092 2.099 1.00 0.00 H new ATOM 181 N GLY A 15 42.724 13.709 4.420 1.00 0.00 N ATOM 182 CA GLY A 15 42.980 13.741 5.895 1.00 0.00 C ATOM 183 C GLY A 15 42.994 12.308 6.465 1.00 0.00 C ATOM 184 O GLY A 15 43.738 12.008 7.380 1.00 0.00 O ATOM 0 H GLY A 15 41.885 14.207 4.121 1.00 0.00 H new ATOM 0 HA2 GLY A 15 43.934 14.229 6.095 1.00 0.00 H new ATOM 0 HA3 GLY A 15 42.210 14.330 6.392 1.00 0.00 H new ATOM 188 N CYS A 16 42.191 11.416 5.934 1.00 0.00 N ATOM 189 CA CYS A 16 42.191 10.014 6.456 1.00 0.00 C ATOM 190 C CYS A 16 42.807 9.074 5.409 1.00 0.00 C ATOM 191 O CYS A 16 42.130 8.642 4.495 1.00 0.00 O ATOM 192 CB CYS A 16 40.722 9.636 6.710 1.00 0.00 C ATOM 193 SG CYS A 16 39.652 11.103 6.591 1.00 0.00 S ATOM 0 H CYS A 16 41.541 11.597 5.169 1.00 0.00 H new ATOM 0 HA CYS A 16 42.777 9.930 7.371 1.00 0.00 H new ATOM 0 HB2 CYS A 16 40.403 8.887 5.985 1.00 0.00 H new ATOM 0 HB3 CYS A 16 40.622 9.186 7.698 1.00 0.00 H new ATOM 198 N PRO A 17 44.076 8.790 5.575 1.00 0.00 N ATOM 199 CA PRO A 17 44.790 7.896 4.620 1.00 0.00 C ATOM 200 C PRO A 17 44.278 6.452 4.727 1.00 0.00 C ATOM 201 O PRO A 17 44.487 5.780 5.716 1.00 0.00 O ATOM 202 CB PRO A 17 46.251 8.001 5.057 1.00 0.00 C ATOM 203 CG PRO A 17 46.194 8.411 6.492 1.00 0.00 C ATOM 204 CD PRO A 17 44.964 9.265 6.647 1.00 0.00 C ATOM 0 HA PRO A 17 44.640 8.180 3.578 1.00 0.00 H new ATOM 0 HB2 PRO A 17 46.768 7.049 4.938 1.00 0.00 H new ATOM 0 HB3 PRO A 17 46.791 8.734 4.458 1.00 0.00 H new ATOM 0 HG2 PRO A 17 46.144 7.538 7.143 1.00 0.00 H new ATOM 0 HG3 PRO A 17 47.089 8.966 6.772 1.00 0.00 H new ATOM 0 HD2 PRO A 17 44.509 9.139 7.630 1.00 0.00 H new ATOM 0 HD3 PRO A 17 45.195 10.324 6.536 1.00 0.00 H new ATOM 212 N GLY A 18 43.600 5.981 3.710 1.00 0.00 N ATOM 213 CA GLY A 18 43.067 4.583 3.729 1.00 0.00 C ATOM 214 C GLY A 18 42.046 4.407 4.866 1.00 0.00 C ATOM 215 O GLY A 18 41.775 3.299 5.288 1.00 0.00 O ATOM 0 H GLY A 18 43.391 6.508 2.862 1.00 0.00 H new ATOM 0 HA2 GLY A 18 42.597 4.354 2.773 1.00 0.00 H new ATOM 0 HA3 GLY A 18 43.888 3.877 3.858 1.00 0.00 H new ATOM 219 N GLY A 19 41.483 5.481 5.369 1.00 0.00 N ATOM 220 CA GLY A 19 40.487 5.353 6.480 1.00 0.00 C ATOM 221 C GLY A 19 39.596 6.594 6.520 1.00 0.00 C ATOM 222 O GLY A 19 39.465 7.243 7.539 1.00 0.00 O ATOM 0 H GLY A 19 41.669 6.435 5.060 1.00 0.00 H new ATOM 0 HA2 GLY A 19 39.878 4.461 6.334 1.00 0.00 H new ATOM 0 HA3 GLY A 19 41.004 5.234 7.432 1.00 0.00 H new ATOM 226 N CYS A 20 38.978 6.927 5.417 1.00 0.00 N ATOM 227 CA CYS A 20 38.082 8.126 5.379 1.00 0.00 C ATOM 228 C CYS A 20 36.704 7.718 4.856 1.00 0.00 C ATOM 229 O CYS A 20 36.467 7.668 3.661 1.00 0.00 O ATOM 230 CB CYS A 20 38.753 9.113 4.424 1.00 0.00 C ATOM 231 SG CYS A 20 38.447 10.807 4.988 1.00 0.00 S ATOM 0 H CYS A 20 39.054 6.419 4.536 1.00 0.00 H new ATOM 0 HA CYS A 20 37.939 8.568 6.365 1.00 0.00 H new ATOM 0 HB2 CYS A 20 39.825 8.921 4.381 1.00 0.00 H new ATOM 0 HB3 CYS A 20 38.364 8.979 3.414 1.00 0.00 H new ATOM 236 N VAL A 21 35.809 7.413 5.748 1.00 0.00 N ATOM 237 CA VAL A 21 34.438 6.985 5.337 1.00 0.00 C ATOM 238 C VAL A 21 33.370 7.906 5.949 1.00 0.00 C ATOM 239 O VAL A 21 32.329 7.458 6.394 1.00 0.00 O ATOM 240 CB VAL A 21 34.293 5.552 5.853 1.00 0.00 C ATOM 241 CG1 VAL A 21 35.254 4.625 5.097 1.00 0.00 C ATOM 242 CG2 VAL A 21 34.624 5.494 7.349 1.00 0.00 C ATOM 0 H VAL A 21 35.966 7.441 6.756 1.00 0.00 H new ATOM 0 HA VAL A 21 34.301 7.040 4.257 1.00 0.00 H new ATOM 0 HB VAL A 21 33.264 5.229 5.693 1.00 0.00 H new ATOM 0 HG11 VAL A 21 35.145 3.606 5.470 1.00 0.00 H new ATOM 0 HG12 VAL A 21 35.021 4.649 4.033 1.00 0.00 H new ATOM 0 HG13 VAL A 21 36.280 4.960 5.251 1.00 0.00 H new ATOM 0 HG21 VAL A 21 34.518 4.470 7.706 1.00 0.00 H new ATOM 0 HG22 VAL A 21 35.649 5.829 7.508 1.00 0.00 H new ATOM 0 HG23 VAL A 21 33.941 6.142 7.898 1.00 0.00 H new ATOM 252 N GLU A 22 33.622 9.188 5.968 1.00 0.00 N ATOM 253 CA GLU A 22 32.637 10.139 6.528 1.00 0.00 C ATOM 254 C GLU A 22 32.034 10.991 5.400 1.00 0.00 C ATOM 255 O GLU A 22 31.911 12.198 5.522 1.00 0.00 O ATOM 256 CB GLU A 22 33.448 11.004 7.495 1.00 0.00 C ATOM 257 CG GLU A 22 33.745 10.204 8.766 1.00 0.00 C ATOM 258 CD GLU A 22 33.355 11.025 9.990 1.00 0.00 C ATOM 259 OE1 GLU A 22 34.010 12.018 10.248 1.00 0.00 O ATOM 260 OE2 GLU A 22 32.406 10.651 10.649 1.00 0.00 O ATOM 0 H GLU A 22 34.479 9.614 5.614 1.00 0.00 H new ATOM 0 HA GLU A 22 31.803 9.644 7.026 1.00 0.00 H new ATOM 0 HB2 GLU A 22 34.379 11.319 7.025 1.00 0.00 H new ATOM 0 HB3 GLU A 22 32.894 11.909 7.743 1.00 0.00 H new ATOM 0 HG2 GLU A 22 33.192 9.265 8.754 1.00 0.00 H new ATOM 0 HG3 GLU A 22 34.804 9.950 8.809 1.00 0.00 H new ATOM 267 N GLU A 23 31.665 10.376 4.303 1.00 0.00 N ATOM 268 CA GLU A 23 31.076 11.147 3.169 1.00 0.00 C ATOM 269 C GLU A 23 29.547 10.994 3.160 1.00 0.00 C ATOM 270 O GLU A 23 28.823 11.969 3.213 1.00 0.00 O ATOM 271 CB GLU A 23 31.699 10.546 1.901 1.00 0.00 C ATOM 272 CG GLU A 23 31.880 11.629 0.834 1.00 0.00 C ATOM 273 CD GLU A 23 33.299 12.185 0.923 1.00 0.00 C ATOM 274 OE1 GLU A 23 34.229 11.412 0.754 1.00 0.00 O ATOM 275 OE2 GLU A 23 33.437 13.369 1.164 1.00 0.00 O ATOM 0 H GLU A 23 31.747 9.372 4.146 1.00 0.00 H new ATOM 0 HA GLU A 23 31.282 12.215 3.245 1.00 0.00 H new ATOM 0 HB2 GLU A 23 32.663 10.096 2.139 1.00 0.00 H new ATOM 0 HB3 GLU A 23 31.062 9.750 1.516 1.00 0.00 H new ATOM 0 HG2 GLU A 23 31.700 11.214 -0.158 1.00 0.00 H new ATOM 0 HG3 GLU A 23 31.153 12.428 0.982 1.00 0.00 H new ATOM 282 N GLU A 24 29.058 9.781 3.087 1.00 0.00 N ATOM 283 CA GLU A 24 27.576 9.558 3.068 1.00 0.00 C ATOM 284 C GLU A 24 26.977 9.818 4.455 1.00 0.00 C ATOM 285 O GLU A 24 27.650 9.693 5.460 1.00 0.00 O ATOM 286 CB GLU A 24 27.393 8.092 2.672 1.00 0.00 C ATOM 287 CG GLU A 24 27.640 7.934 1.164 1.00 0.00 C ATOM 288 CD GLU A 24 28.937 7.162 0.908 1.00 0.00 C ATOM 289 OE1 GLU A 24 29.994 7.747 1.061 1.00 0.00 O ATOM 290 OE2 GLU A 24 28.855 6.004 0.543 1.00 0.00 O ATOM 0 H GLU A 24 29.622 8.932 3.040 1.00 0.00 H new ATOM 0 HA GLU A 24 27.072 10.232 2.375 1.00 0.00 H new ATOM 0 HB2 GLU A 24 28.085 7.464 3.232 1.00 0.00 H new ATOM 0 HB3 GLU A 24 26.386 7.759 2.923 1.00 0.00 H new ATOM 0 HG2 GLU A 24 26.802 7.409 0.706 1.00 0.00 H new ATOM 0 HG3 GLU A 24 27.696 8.916 0.694 1.00 0.00 H new ATOM 297 N ASP A 25 25.717 10.170 4.518 1.00 0.00 N ATOM 298 CA ASP A 25 25.075 10.437 5.849 1.00 0.00 C ATOM 299 C ASP A 25 24.345 9.194 6.377 1.00 0.00 C ATOM 300 O ASP A 25 23.304 9.289 7.009 1.00 0.00 O ATOM 301 CB ASP A 25 24.093 11.588 5.602 1.00 0.00 C ATOM 302 CG ASP A 25 22.830 11.067 4.911 1.00 0.00 C ATOM 303 OD1 ASP A 25 22.942 10.527 3.824 1.00 0.00 O ATOM 304 OD2 ASP A 25 21.762 11.232 5.474 1.00 0.00 O ATOM 0 H ASP A 25 25.104 10.285 3.711 1.00 0.00 H new ATOM 0 HA ASP A 25 25.816 10.692 6.606 1.00 0.00 H new ATOM 0 HB2 ASP A 25 23.830 12.060 6.548 1.00 0.00 H new ATOM 0 HB3 ASP A 25 24.565 12.352 4.985 1.00 0.00 H new ATOM 309 N GLY A 26 24.897 8.033 6.145 1.00 0.00 N ATOM 310 CA GLY A 26 24.266 6.776 6.644 1.00 0.00 C ATOM 311 C GLY A 26 24.701 5.595 5.767 1.00 0.00 C ATOM 312 O GLY A 26 25.702 4.957 6.030 1.00 0.00 O ATOM 0 H GLY A 26 25.765 7.900 5.627 1.00 0.00 H new ATOM 0 HA2 GLY A 26 24.556 6.598 7.680 1.00 0.00 H new ATOM 0 HA3 GLY A 26 23.180 6.872 6.629 1.00 0.00 H new ATOM 316 N GLY A 27 23.961 5.297 4.727 1.00 0.00 N ATOM 317 CA GLY A 27 24.326 4.153 3.831 1.00 0.00 C ATOM 318 C GLY A 27 24.118 4.553 2.369 1.00 0.00 C ATOM 319 O GLY A 27 23.172 5.239 2.032 1.00 0.00 O ATOM 0 H GLY A 27 23.115 5.799 4.458 1.00 0.00 H new ATOM 0 HA2 GLY A 27 25.365 3.868 3.995 1.00 0.00 H new ATOM 0 HA3 GLY A 27 23.715 3.283 4.070 1.00 0.00 H new ATOM 323 N SER A 28 24.987 4.127 1.500 1.00 0.00 N ATOM 324 CA SER A 28 24.833 4.480 0.062 1.00 0.00 C ATOM 325 C SER A 28 23.884 3.482 -0.622 1.00 0.00 C ATOM 326 O SER A 28 23.763 2.349 -0.190 1.00 0.00 O ATOM 327 CB SER A 28 26.241 4.364 -0.509 1.00 0.00 C ATOM 328 OG SER A 28 26.258 4.836 -1.849 1.00 0.00 O ATOM 0 H SER A 28 25.798 3.549 1.722 1.00 0.00 H new ATOM 0 HA SER A 28 24.410 5.473 -0.089 1.00 0.00 H new ATOM 0 HB2 SER A 28 26.938 4.941 0.098 1.00 0.00 H new ATOM 0 HB3 SER A 28 26.573 3.326 -0.475 1.00 0.00 H new ATOM 0 HG SER A 28 26.309 5.815 -1.850 1.00 0.00 H new ATOM 334 N PRO A 29 23.253 3.919 -1.681 1.00 0.00 N ATOM 335 CA PRO A 29 22.331 3.024 -2.424 1.00 0.00 C ATOM 336 C PRO A 29 23.122 1.871 -3.056 1.00 0.00 C ATOM 337 O PRO A 29 22.597 0.795 -3.267 1.00 0.00 O ATOM 338 CB PRO A 29 21.710 3.939 -3.480 1.00 0.00 C ATOM 339 CG PRO A 29 22.699 5.050 -3.640 1.00 0.00 C ATOM 340 CD PRO A 29 23.330 5.250 -2.289 1.00 0.00 C ATOM 0 HA PRO A 29 21.571 2.556 -1.798 1.00 0.00 H new ATOM 0 HB2 PRO A 29 21.551 3.410 -4.420 1.00 0.00 H new ATOM 0 HB3 PRO A 29 20.739 4.315 -3.158 1.00 0.00 H new ATOM 0 HG2 PRO A 29 23.451 4.797 -4.387 1.00 0.00 H new ATOM 0 HG3 PRO A 29 22.208 5.962 -3.979 1.00 0.00 H new ATOM 0 HD2 PRO A 29 24.361 5.595 -2.373 1.00 0.00 H new ATOM 0 HD3 PRO A 29 22.793 5.993 -1.700 1.00 0.00 H new ATOM 348 N ALA A 30 24.385 2.088 -3.342 1.00 0.00 N ATOM 349 CA ALA A 30 25.223 1.010 -3.941 1.00 0.00 C ATOM 350 C ALA A 30 25.972 0.234 -2.838 1.00 0.00 C ATOM 351 O ALA A 30 27.006 -0.361 -3.083 1.00 0.00 O ATOM 352 CB ALA A 30 26.214 1.737 -4.859 1.00 0.00 C ATOM 0 H ALA A 30 24.870 2.971 -3.184 1.00 0.00 H new ATOM 0 HA ALA A 30 24.624 0.280 -4.486 1.00 0.00 H new ATOM 0 HB1 ALA A 30 26.868 1.008 -5.338 1.00 0.00 H new ATOM 0 HB2 ALA A 30 25.665 2.289 -5.622 1.00 0.00 H new ATOM 0 HB3 ALA A 30 26.814 2.431 -4.270 1.00 0.00 H new ATOM 358 N GLU A 31 25.458 0.243 -1.629 1.00 0.00 N ATOM 359 CA GLU A 31 26.128 -0.484 -0.507 1.00 0.00 C ATOM 360 C GLU A 31 25.747 -1.975 -0.507 1.00 0.00 C ATOM 361 O GLU A 31 26.292 -2.761 0.247 1.00 0.00 O ATOM 362 CB GLU A 31 25.611 0.204 0.767 1.00 0.00 C ATOM 363 CG GLU A 31 26.616 0.026 1.906 1.00 0.00 C ATOM 364 CD GLU A 31 27.517 1.255 1.996 1.00 0.00 C ATOM 365 OE1 GLU A 31 27.034 2.288 2.432 1.00 0.00 O ATOM 366 OE2 GLU A 31 28.672 1.143 1.627 1.00 0.00 O ATOM 0 H GLU A 31 24.597 0.727 -1.372 1.00 0.00 H new ATOM 0 HA GLU A 31 27.214 -0.447 -0.589 1.00 0.00 H new ATOM 0 HB2 GLU A 31 25.450 1.265 0.577 1.00 0.00 H new ATOM 0 HB3 GLU A 31 24.648 -0.219 1.052 1.00 0.00 H new ATOM 0 HG2 GLU A 31 26.089 -0.120 2.849 1.00 0.00 H new ATOM 0 HG3 GLU A 31 27.218 -0.866 1.736 1.00 0.00 H new ATOM 373 N GLY A 32 24.809 -2.373 -1.333 1.00 0.00 N ATOM 374 CA GLY A 32 24.394 -3.808 -1.364 1.00 0.00 C ATOM 375 C GLY A 32 23.481 -4.100 -0.168 1.00 0.00 C ATOM 376 O GLY A 32 23.437 -5.205 0.333 1.00 0.00 O ATOM 0 H GLY A 32 24.314 -1.765 -1.986 1.00 0.00 H new ATOM 0 HA2 GLY A 32 23.872 -4.027 -2.296 1.00 0.00 H new ATOM 0 HA3 GLY A 32 25.272 -4.453 -1.331 1.00 0.00 H new ATOM 380 N CYS A 33 22.757 -3.111 0.295 1.00 0.00 N ATOM 381 CA CYS A 33 21.838 -3.319 1.459 1.00 0.00 C ATOM 382 C CYS A 33 20.799 -2.189 1.512 1.00 0.00 C ATOM 383 O CYS A 33 20.517 -1.643 2.564 1.00 0.00 O ATOM 384 CB CYS A 33 22.746 -3.293 2.698 1.00 0.00 C ATOM 385 SG CYS A 33 22.550 -4.839 3.622 1.00 0.00 S ATOM 0 H CYS A 33 22.762 -2.164 -0.084 1.00 0.00 H new ATOM 0 HA CYS A 33 21.283 -4.255 1.392 1.00 0.00 H new ATOM 0 HB2 CYS A 33 23.786 -3.166 2.397 1.00 0.00 H new ATOM 0 HB3 CYS A 33 22.491 -2.443 3.331 1.00 0.00 H new ATOM 390 N ALA A 34 20.231 -1.821 0.388 1.00 0.00 N ATOM 391 CA ALA A 34 19.222 -0.714 0.382 1.00 0.00 C ATOM 392 C ALA A 34 17.811 -1.251 0.115 1.00 0.00 C ATOM 393 O ALA A 34 16.876 -0.931 0.824 1.00 0.00 O ATOM 394 CB ALA A 34 19.664 0.218 -0.752 1.00 0.00 C ATOM 0 H ALA A 34 20.422 -2.238 -0.523 1.00 0.00 H new ATOM 0 HA ALA A 34 19.178 -0.205 1.345 1.00 0.00 H new ATOM 0 HB1 ALA A 34 18.973 1.058 -0.822 1.00 0.00 H new ATOM 0 HB2 ALA A 34 20.668 0.590 -0.547 1.00 0.00 H new ATOM 0 HB3 ALA A 34 19.665 -0.330 -1.694 1.00 0.00 H new ATOM 400 N GLU A 35 17.642 -2.057 -0.902 1.00 0.00 N ATOM 401 CA GLU A 35 16.284 -2.592 -1.213 1.00 0.00 C ATOM 402 C GLU A 35 16.094 -3.973 -0.571 1.00 0.00 C ATOM 403 O GLU A 35 16.878 -4.398 0.260 1.00 0.00 O ATOM 404 CB GLU A 35 16.238 -2.677 -2.744 1.00 0.00 C ATOM 405 CG GLU A 35 16.306 -1.266 -3.334 1.00 0.00 C ATOM 406 CD GLU A 35 15.933 -1.313 -4.814 1.00 0.00 C ATOM 407 OE1 GLU A 35 14.757 -1.405 -5.105 1.00 0.00 O ATOM 408 OE2 GLU A 35 16.836 -1.257 -5.629 1.00 0.00 O ATOM 0 H GLU A 35 18.385 -2.367 -1.529 1.00 0.00 H new ATOM 0 HA GLU A 35 15.486 -1.962 -0.821 1.00 0.00 H new ATOM 0 HB2 GLU A 35 17.071 -3.277 -3.111 1.00 0.00 H new ATOM 0 HB3 GLU A 35 15.322 -3.173 -3.064 1.00 0.00 H new ATOM 0 HG2 GLU A 35 15.627 -0.603 -2.798 1.00 0.00 H new ATOM 0 HG3 GLU A 35 17.310 -0.858 -3.214 1.00 0.00 H new ATOM 415 N ALA A 36 15.061 -4.680 -0.956 1.00 0.00 N ATOM 416 CA ALA A 36 14.818 -6.040 -0.380 1.00 0.00 C ATOM 417 C ALA A 36 15.676 -7.088 -1.106 1.00 0.00 C ATOM 418 O ALA A 36 15.214 -8.164 -1.428 1.00 0.00 O ATOM 419 CB ALA A 36 13.324 -6.310 -0.602 1.00 0.00 C ATOM 0 H ALA A 36 14.374 -4.374 -1.645 1.00 0.00 H new ATOM 0 HA ALA A 36 15.085 -6.093 0.676 1.00 0.00 H new ATOM 0 HB1 ALA A 36 13.069 -7.292 -0.205 1.00 0.00 H new ATOM 0 HB2 ALA A 36 12.737 -5.548 -0.090 1.00 0.00 H new ATOM 0 HB3 ALA A 36 13.104 -6.282 -1.669 1.00 0.00 H new ATOM 425 N GLU A 37 16.926 -6.782 -1.347 1.00 0.00 N ATOM 426 CA GLU A 37 17.822 -7.757 -2.034 1.00 0.00 C ATOM 427 C GLU A 37 18.322 -8.815 -1.039 1.00 0.00 C ATOM 428 O GLU A 37 18.858 -9.835 -1.428 1.00 0.00 O ATOM 429 CB GLU A 37 18.998 -6.934 -2.600 1.00 0.00 C ATOM 430 CG GLU A 37 19.542 -5.966 -1.538 1.00 0.00 C ATOM 431 CD GLU A 37 20.971 -5.575 -1.895 1.00 0.00 C ATOM 432 OE1 GLU A 37 21.840 -6.420 -1.781 1.00 0.00 O ATOM 433 OE2 GLU A 37 21.171 -4.441 -2.288 1.00 0.00 O ATOM 0 H GLU A 37 17.364 -5.896 -1.096 1.00 0.00 H new ATOM 0 HA GLU A 37 17.300 -8.291 -2.828 1.00 0.00 H new ATOM 0 HB2 GLU A 37 19.792 -7.604 -2.930 1.00 0.00 H new ATOM 0 HB3 GLU A 37 18.669 -6.374 -3.475 1.00 0.00 H new ATOM 0 HG2 GLU A 37 18.913 -5.078 -1.483 1.00 0.00 H new ATOM 0 HG3 GLU A 37 19.516 -6.436 -0.555 1.00 0.00 H new ATOM 440 N GLY A 38 18.144 -8.583 0.244 1.00 0.00 N ATOM 441 CA GLY A 38 18.600 -9.588 1.263 1.00 0.00 C ATOM 442 C GLY A 38 19.390 -8.913 2.388 1.00 0.00 C ATOM 443 O GLY A 38 20.354 -9.459 2.888 1.00 0.00 O ATOM 0 H GLY A 38 17.705 -7.746 0.628 1.00 0.00 H new ATOM 0 HA2 GLY A 38 17.736 -10.105 1.681 1.00 0.00 H new ATOM 0 HA3 GLY A 38 19.221 -10.343 0.781 1.00 0.00 H new ATOM 447 N CYS A 39 18.985 -7.743 2.797 1.00 0.00 N ATOM 448 CA CYS A 39 19.716 -7.043 3.895 1.00 0.00 C ATOM 449 C CYS A 39 19.068 -7.361 5.250 1.00 0.00 C ATOM 450 O CYS A 39 19.742 -7.697 6.204 1.00 0.00 O ATOM 451 CB CYS A 39 19.609 -5.551 3.570 1.00 0.00 C ATOM 452 SG CYS A 39 20.787 -4.626 4.587 1.00 0.00 S ATOM 0 H CYS A 39 18.181 -7.240 2.421 1.00 0.00 H new ATOM 0 HA CYS A 39 20.757 -7.360 3.964 1.00 0.00 H new ATOM 0 HB2 CYS A 39 19.814 -5.383 2.513 1.00 0.00 H new ATOM 0 HB3 CYS A 39 18.595 -5.199 3.758 1.00 0.00 H new ATOM 457 N LEU A 40 17.762 -7.264 5.342 1.00 0.00 N ATOM 458 CA LEU A 40 17.078 -7.561 6.630 1.00 0.00 C ATOM 459 C LEU A 40 16.695 -9.052 6.701 1.00 0.00 C ATOM 460 O LEU A 40 17.529 -9.891 6.985 1.00 0.00 O ATOM 461 CB LEU A 40 15.839 -6.651 6.652 1.00 0.00 C ATOM 462 CG LEU A 40 16.228 -5.264 7.169 1.00 0.00 C ATOM 463 CD1 LEU A 40 15.267 -4.218 6.599 1.00 0.00 C ATOM 464 CD2 LEU A 40 16.147 -5.249 8.696 1.00 0.00 C ATOM 0 H LEU A 40 17.145 -6.991 4.577 1.00 0.00 H new ATOM 0 HA LEU A 40 17.716 -7.372 7.493 1.00 0.00 H new ATOM 0 HB2 LEU A 40 15.416 -6.571 5.650 1.00 0.00 H new ATOM 0 HB3 LEU A 40 15.068 -7.085 7.289 1.00 0.00 H new ATOM 0 HG LEU A 40 17.246 -5.032 6.855 1.00 0.00 H new ATOM 0 HD11 LEU A 40 15.544 -3.230 6.967 1.00 0.00 H new ATOM 0 HD12 LEU A 40 15.322 -4.228 5.510 1.00 0.00 H new ATOM 0 HD13 LEU A 40 14.249 -4.450 6.913 1.00 0.00 H new ATOM 0 HD21 LEU A 40 16.424 -4.262 9.065 1.00 0.00 H new ATOM 0 HD22 LEU A 40 15.129 -5.481 9.009 1.00 0.00 H new ATOM 0 HD23 LEU A 40 16.830 -5.994 9.104 1.00 0.00 H new ATOM 476 N ARG A 41 15.453 -9.391 6.446 1.00 0.00 N ATOM 477 CA ARG A 41 15.033 -10.824 6.501 1.00 0.00 C ATOM 478 C ARG A 41 13.668 -11.010 5.832 1.00 0.00 C ATOM 479 O ARG A 41 13.070 -10.066 5.353 1.00 0.00 O ATOM 480 CB ARG A 41 14.964 -11.176 7.997 1.00 0.00 C ATOM 481 CG ARG A 41 14.069 -10.174 8.739 1.00 0.00 C ATOM 482 CD ARG A 41 13.829 -10.663 10.170 1.00 0.00 C ATOM 483 NE ARG A 41 12.883 -9.673 10.768 1.00 0.00 N ATOM 484 CZ ARG A 41 12.162 -9.987 11.821 1.00 0.00 C ATOM 485 NH1 ARG A 41 12.265 -11.175 12.371 1.00 0.00 N ATOM 486 NH2 ARG A 41 11.344 -9.103 12.332 1.00 0.00 N ATOM 0 H ARG A 41 14.712 -8.734 6.202 1.00 0.00 H new ATOM 0 HA ARG A 41 15.730 -11.472 5.970 1.00 0.00 H new ATOM 0 HB2 ARG A 41 14.573 -12.186 8.122 1.00 0.00 H new ATOM 0 HB3 ARG A 41 15.966 -11.167 8.426 1.00 0.00 H new ATOM 0 HG2 ARG A 41 14.540 -9.191 8.754 1.00 0.00 H new ATOM 0 HG3 ARG A 41 13.118 -10.064 8.217 1.00 0.00 H new ATOM 0 HD2 ARG A 41 13.405 -11.667 10.177 1.00 0.00 H new ATOM 0 HD3 ARG A 41 14.761 -10.707 10.733 1.00 0.00 H new ATOM 0 HE ARG A 41 12.796 -8.744 10.355 1.00 0.00 H new ATOM 0 HH11 ARG A 41 12.909 -11.863 11.981 1.00 0.00 H new ATOM 0 HH12 ARG A 41 11.701 -11.409 13.188 1.00 0.00 H new ATOM 0 HH21 ARG A 41 11.268 -8.176 11.913 1.00 0.00 H new ATOM 0 HH22 ARG A 41 10.782 -9.341 13.149 1.00 0.00 H new ATOM 500 N ARG A 42 13.169 -12.220 5.801 1.00 0.00 N ATOM 501 CA ARG A 42 11.844 -12.484 5.169 1.00 0.00 C ATOM 502 C ARG A 42 11.280 -13.823 5.666 1.00 0.00 C ATOM 503 O ARG A 42 11.352 -14.829 4.977 1.00 0.00 O ATOM 504 CB ARG A 42 12.123 -12.533 3.659 1.00 0.00 C ATOM 505 CG ARG A 42 10.931 -11.949 2.894 1.00 0.00 C ATOM 506 CD ARG A 42 10.116 -13.080 2.260 1.00 0.00 C ATOM 507 NE ARG A 42 8.749 -12.502 2.050 1.00 0.00 N ATOM 508 CZ ARG A 42 7.674 -13.249 2.169 1.00 0.00 C ATOM 509 NH1 ARG A 42 7.763 -14.534 2.398 1.00 0.00 N ATOM 510 NH2 ARG A 42 6.493 -12.699 2.027 1.00 0.00 N ATOM 0 H ARG A 42 13.629 -13.043 6.191 1.00 0.00 H new ATOM 0 HA ARG A 42 11.106 -11.721 5.416 1.00 0.00 H new ATOM 0 HB2 ARG A 42 13.027 -11.969 3.428 1.00 0.00 H new ATOM 0 HB3 ARG A 42 12.300 -13.562 3.345 1.00 0.00 H new ATOM 0 HG2 ARG A 42 10.302 -11.370 3.570 1.00 0.00 H new ATOM 0 HG3 ARG A 42 11.283 -11.265 2.122 1.00 0.00 H new ATOM 0 HD2 ARG A 42 10.557 -13.404 1.317 1.00 0.00 H new ATOM 0 HD3 ARG A 42 10.080 -13.953 2.911 1.00 0.00 H new ATOM 0 HE ARG A 42 8.652 -11.515 1.811 1.00 0.00 H new ATOM 0 HH11 ARG A 42 8.679 -14.974 2.488 1.00 0.00 H new ATOM 0 HH12 ARG A 42 6.916 -15.096 2.487 1.00 0.00 H new ATOM 0 HH21 ARG A 42 6.416 -11.702 1.826 1.00 0.00 H new ATOM 0 HH22 ARG A 42 5.651 -13.268 2.117 1.00 0.00 H new ATOM 524 N GLU A 43 10.724 -13.847 6.854 1.00 0.00 N ATOM 525 CA GLU A 43 10.160 -15.117 7.396 1.00 0.00 C ATOM 526 C GLU A 43 8.843 -14.859 8.136 1.00 0.00 C ATOM 527 O GLU A 43 8.722 -13.918 8.893 1.00 0.00 O ATOM 528 CB GLU A 43 11.223 -15.641 8.366 1.00 0.00 C ATOM 529 CG GLU A 43 12.284 -16.427 7.592 1.00 0.00 C ATOM 530 CD GLU A 43 13.657 -15.815 7.845 1.00 0.00 C ATOM 531 OE1 GLU A 43 13.879 -14.702 7.398 1.00 0.00 O ATOM 532 OE2 GLU A 43 14.465 -16.468 8.476 1.00 0.00 O ATOM 0 H GLU A 43 10.638 -13.039 7.470 1.00 0.00 H new ATOM 0 HA GLU A 43 9.936 -15.831 6.603 1.00 0.00 H new ATOM 0 HB2 GLU A 43 11.687 -14.809 8.896 1.00 0.00 H new ATOM 0 HB3 GLU A 43 10.760 -16.280 9.118 1.00 0.00 H new ATOM 0 HG2 GLU A 43 12.277 -17.472 7.903 1.00 0.00 H new ATOM 0 HG3 GLU A 43 12.058 -16.411 6.526 1.00 0.00 H new ATOM 539 N GLY A 44 7.864 -15.703 7.933 1.00 0.00 N ATOM 540 CA GLY A 44 6.554 -15.529 8.632 1.00 0.00 C ATOM 541 C GLY A 44 5.601 -14.682 7.778 1.00 0.00 C ATOM 542 O GLY A 44 4.742 -13.997 8.302 1.00 0.00 O ATOM 0 H GLY A 44 7.916 -16.509 7.310 1.00 0.00 H new ATOM 0 HA2 GLY A 44 6.107 -16.504 8.829 1.00 0.00 H new ATOM 0 HA3 GLY A 44 6.711 -15.049 9.598 1.00 0.00 H new ATOM 546 N GLN A 45 5.733 -14.729 6.473 1.00 0.00 N ATOM 547 CA GLN A 45 4.825 -13.932 5.594 1.00 0.00 C ATOM 548 C GLN A 45 4.600 -14.664 4.268 1.00 0.00 C ATOM 549 O GLN A 45 5.557 -15.177 3.720 1.00 0.00 O ATOM 550 CB GLN A 45 5.552 -12.600 5.362 1.00 0.00 C ATOM 551 CG GLN A 45 5.379 -11.701 6.592 1.00 0.00 C ATOM 552 CD GLN A 45 5.236 -10.241 6.153 1.00 0.00 C ATOM 553 OE1 GLN A 45 6.018 -9.400 6.542 1.00 0.00 O ATOM 554 NE2 GLN A 45 4.262 -9.903 5.356 1.00 0.00 N ATOM 555 OXT GLN A 45 3.473 -14.690 3.815 1.00 0.00 O ATOM 0 H GLN A 45 6.431 -15.286 5.981 1.00 0.00 H new ATOM 0 HA GLN A 45 3.844 -13.781 6.044 1.00 0.00 H new ATOM 0 HB2 GLN A 45 6.611 -12.779 5.176 1.00 0.00 H new ATOM 0 HB3 GLN A 45 5.152 -12.105 4.477 1.00 0.00 H new ATOM 0 HG2 GLN A 45 4.499 -12.008 7.157 1.00 0.00 H new ATOM 0 HG3 GLN A 45 6.237 -11.808 7.255 1.00 0.00 H new ATOM 0 HE21 GLN A 45 3.603 -10.609 5.028 1.00 0.00 H new ATOM 0 HE22 GLN A 45 4.158 -8.932 5.060 1.00 0.00 H new TER 564 GLN A 45