USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 298 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 38 SER OG : rot 180:sc= 0.0241 USER MOD Single : A 47 THR OG1 : rot -37:sc= -0.161 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= -6.21! C(o=-6.2!,f=-11!) USER MOD Single : A 57 SER OG : rot 180:sc= -0.0269 USER MOD Single : A 61 GLN : amide:sc= -0.0927 K(o=-0.093,f=-1.9) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 72 HIS : no HE2:sc= -4.22! C(o=-4.2!,f=-4.4!) USER MOD ----------------------------------------------------------------- ATOM 8 N SER A 38 -8.681 -8.299 7.438 1.00 0.00 N ATOM 9 CA SER A 38 -7.421 -8.048 8.116 1.00 0.00 C ATOM 10 C SER A 38 -6.264 -8.634 7.305 1.00 0.00 C ATOM 11 O SER A 38 -5.206 -8.938 7.855 1.00 0.00 O ATOM 12 CB SER A 38 -7.428 -8.634 9.529 1.00 0.00 C ATOM 13 OG SER A 38 -7.975 -7.725 10.481 1.00 0.00 O ATOM 0 HA SER A 38 -7.288 -6.969 8.200 1.00 0.00 H new ATOM 0 HB2 SER A 38 -8.007 -9.558 9.536 1.00 0.00 H new ATOM 0 HB3 SER A 38 -6.410 -8.894 9.819 1.00 0.00 H new ATOM 0 HG SER A 38 -7.964 -8.137 11.370 1.00 0.00 H new ATOM 19 N ILE A 39 -6.504 -8.776 6.009 1.00 0.00 N ATOM 20 CA ILE A 39 -5.496 -9.322 5.117 1.00 0.00 C ATOM 21 C ILE A 39 -5.212 -8.315 4.000 1.00 0.00 C ATOM 22 O ILE A 39 -4.056 -8.083 3.647 1.00 0.00 O ATOM 23 CB ILE A 39 -5.919 -10.701 4.608 1.00 0.00 C ATOM 24 CG1 ILE A 39 -6.193 -11.654 5.773 1.00 0.00 C ATOM 25 CG2 ILE A 39 -4.884 -11.268 3.635 1.00 0.00 C ATOM 26 CD1 ILE A 39 -7.031 -12.850 5.317 1.00 0.00 C ATOM 0 H ILE A 39 -7.382 -8.522 5.556 1.00 0.00 H new ATOM 0 HA ILE A 39 -4.560 -9.480 5.652 1.00 0.00 H new ATOM 0 HB ILE A 39 -6.852 -10.590 4.056 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -5.249 -12.005 6.190 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -6.715 -11.122 6.568 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -5.209 -12.249 3.288 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -4.781 -10.597 2.782 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -3.923 -11.362 4.140 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -7.212 -13.512 6.164 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -7.984 -12.497 4.923 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -6.495 -13.394 4.539 1.00 0.00 H new ATOM 38 N ASP A 40 -6.286 -7.744 3.474 1.00 0.00 N ATOM 39 CA ASP A 40 -6.166 -6.768 2.405 1.00 0.00 C ATOM 40 C ASP A 40 -5.269 -5.618 2.867 1.00 0.00 C ATOM 41 O ASP A 40 -4.699 -4.901 2.046 1.00 0.00 O ATOM 42 CB ASP A 40 -7.532 -6.183 2.038 1.00 0.00 C ATOM 43 CG ASP A 40 -7.868 -6.213 0.546 1.00 0.00 C ATOM 44 OD1 ASP A 40 -8.275 -7.298 0.077 1.00 0.00 O ATOM 45 OD2 ASP A 40 -7.710 -5.150 -0.093 1.00 0.00 O ATOM 0 H ASP A 40 -7.243 -7.939 3.768 1.00 0.00 H new ATOM 0 HA ASP A 40 -5.743 -7.271 1.536 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -8.303 -6.731 2.580 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -7.573 -5.150 2.384 1.00 0.00 H new ATOM 50 N ARG A 41 -5.171 -5.478 4.181 1.00 0.00 N ATOM 51 CA ARG A 41 -4.353 -4.427 4.762 1.00 0.00 C ATOM 52 C ARG A 41 -3.039 -5.008 5.289 1.00 0.00 C ATOM 53 O ARG A 41 -2.081 -4.273 5.524 1.00 0.00 O ATOM 54 CB ARG A 41 -5.088 -3.726 5.907 1.00 0.00 C ATOM 55 CG ARG A 41 -5.198 -4.640 7.129 1.00 0.00 C ATOM 56 CD ARG A 41 -4.612 -3.966 8.372 1.00 0.00 C ATOM 57 NE ARG A 41 -5.663 -3.193 9.071 1.00 0.00 N ATOM 58 CZ ARG A 41 -6.618 -3.743 9.834 1.00 0.00 C ATOM 59 NH1 ARG A 41 -6.659 -5.071 10.002 1.00 0.00 N ATOM 60 NH2 ARG A 41 -7.531 -2.963 10.430 1.00 0.00 N ATOM 0 H ARG A 41 -5.644 -6.075 4.859 1.00 0.00 H new ATOM 0 HA ARG A 41 -4.144 -3.698 3.979 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -4.559 -2.812 6.178 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -6.084 -3.431 5.578 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -6.244 -4.892 7.306 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -4.673 -5.576 6.936 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -4.196 -4.718 9.042 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -3.793 -3.306 8.086 1.00 0.00 H new ATOM 0 HE ARG A 41 -5.660 -2.178 8.966 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -5.963 -5.664 9.549 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -7.386 -5.489 10.583 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -7.499 -1.951 10.303 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -8.258 -3.381 11.011 1.00 0.00 H new ATOM 74 N LEU A 42 -3.036 -6.322 5.459 1.00 0.00 N ATOM 75 CA LEU A 42 -1.856 -7.010 5.954 1.00 0.00 C ATOM 76 C LEU A 42 -0.646 -6.612 5.106 1.00 0.00 C ATOM 77 O LEU A 42 0.476 -6.554 5.608 1.00 0.00 O ATOM 78 CB LEU A 42 -2.099 -8.520 6.008 1.00 0.00 C ATOM 79 CG LEU A 42 -0.951 -9.364 6.565 1.00 0.00 C ATOM 80 CD1 LEU A 42 -0.246 -8.642 7.714 1.00 0.00 C ATOM 81 CD2 LEU A 42 -1.442 -10.754 6.976 1.00 0.00 C ATOM 0 H LEU A 42 -3.832 -6.928 5.263 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.641 -6.708 6.979 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -2.986 -8.704 6.614 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -2.324 -8.868 5.000 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.215 -9.503 5.774 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.566 -9.264 8.091 1.00 0.00 H new ATOM 0 HD12 LEU A 42 0.159 -7.696 7.355 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.959 -8.451 8.516 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -0.607 -11.334 7.369 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -2.209 -10.656 7.744 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -1.861 -11.263 6.108 1.00 0.00 H new ATOM 93 N ILE A 43 -0.915 -6.349 3.836 1.00 0.00 N ATOM 94 CA ILE A 43 0.138 -5.958 2.914 1.00 0.00 C ATOM 95 C ILE A 43 0.627 -4.553 3.271 1.00 0.00 C ATOM 96 O ILE A 43 1.818 -4.262 3.169 1.00 0.00 O ATOM 97 CB ILE A 43 -0.340 -6.093 1.467 1.00 0.00 C ATOM 98 CG1 ILE A 43 -1.338 -7.244 1.324 1.00 0.00 C ATOM 99 CG2 ILE A 43 0.845 -6.241 0.510 1.00 0.00 C ATOM 100 CD1 ILE A 43 -2.766 -6.715 1.169 1.00 0.00 C ATOM 0 H ILE A 43 -1.847 -6.399 3.424 1.00 0.00 H new ATOM 0 HA ILE A 43 0.993 -6.627 3.007 1.00 0.00 H new ATOM 0 HB ILE A 43 -0.863 -5.177 1.194 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -1.076 -7.852 0.458 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -1.279 -7.892 2.199 1.00 0.00 H new ATOM 0 HG21 ILE A 43 0.478 -6.335 -0.512 1.00 0.00 H new ATOM 0 HG22 ILE A 43 1.486 -5.363 0.586 1.00 0.00 H new ATOM 0 HG23 ILE A 43 1.417 -7.131 0.774 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -3.456 -7.553 1.069 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -3.034 -6.127 2.047 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -2.827 -6.087 0.280 1.00 0.00 H new ATOM 112 N ASP A 44 -0.317 -3.719 3.682 1.00 0.00 N ATOM 113 CA ASP A 44 0.004 -2.352 4.055 1.00 0.00 C ATOM 114 C ASP A 44 1.163 -2.358 5.053 1.00 0.00 C ATOM 115 O ASP A 44 1.946 -1.411 5.106 1.00 0.00 O ATOM 116 CB ASP A 44 -1.191 -1.669 4.723 1.00 0.00 C ATOM 117 CG ASP A 44 -1.501 -0.261 4.211 1.00 0.00 C ATOM 118 OD1 ASP A 44 -0.840 0.145 3.231 1.00 0.00 O ATOM 119 OD2 ASP A 44 -2.393 0.378 4.811 1.00 0.00 O ATOM 0 H ASP A 44 -1.304 -3.964 3.765 1.00 0.00 H new ATOM 0 HA ASP A 44 0.270 -1.809 3.148 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -2.073 -2.293 4.581 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -1.007 -1.617 5.796 1.00 0.00 H new ATOM 124 N ARG A 45 1.237 -3.436 5.820 1.00 0.00 N ATOM 125 CA ARG A 45 2.287 -3.578 6.813 1.00 0.00 C ATOM 126 C ARG A 45 3.574 -4.083 6.157 1.00 0.00 C ATOM 127 O ARG A 45 4.668 -3.856 6.671 1.00 0.00 O ATOM 128 CB ARG A 45 1.872 -4.550 7.919 1.00 0.00 C ATOM 129 CG ARG A 45 0.351 -4.587 8.074 1.00 0.00 C ATOM 130 CD ARG A 45 -0.237 -3.174 8.049 1.00 0.00 C ATOM 131 NE ARG A 45 -1.054 -2.944 9.261 1.00 0.00 N ATOM 132 CZ ARG A 45 -1.478 -1.738 9.663 1.00 0.00 C ATOM 133 NH1 ARG A 45 -1.165 -0.646 8.952 1.00 0.00 N ATOM 134 NH2 ARG A 45 -2.215 -1.624 10.777 1.00 0.00 N ATOM 0 H ARG A 45 0.586 -4.220 5.773 1.00 0.00 H new ATOM 0 HA ARG A 45 2.460 -2.596 7.254 1.00 0.00 H new ATOM 0 HB2 ARG A 45 2.242 -5.549 7.688 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.330 -4.251 8.862 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -0.086 -5.181 7.271 1.00 0.00 H new ATOM 0 HG3 ARG A 45 0.089 -5.077 9.012 1.00 0.00 H new ATOM 0 HD2 ARG A 45 0.565 -2.438 7.996 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -0.850 -3.042 7.157 1.00 0.00 H new ATOM 0 HE ARG A 45 -1.310 -3.754 9.826 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -0.604 -0.733 8.105 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -1.488 0.272 9.258 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -2.453 -2.455 11.318 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -2.538 -0.706 11.083 1.00 0.00 H new ATOM 148 N ILE A 46 3.400 -4.758 5.030 1.00 0.00 N ATOM 149 CA ILE A 46 4.533 -5.296 4.297 1.00 0.00 C ATOM 150 C ILE A 46 5.058 -4.237 3.326 1.00 0.00 C ATOM 151 O ILE A 46 6.224 -4.271 2.935 1.00 0.00 O ATOM 152 CB ILE A 46 4.156 -6.616 3.622 1.00 0.00 C ATOM 153 CG1 ILE A 46 3.272 -7.467 4.536 1.00 0.00 C ATOM 154 CG2 ILE A 46 5.404 -7.374 3.165 1.00 0.00 C ATOM 155 CD1 ILE A 46 4.116 -8.242 5.549 1.00 0.00 C ATOM 0 H ILE A 46 2.491 -4.945 4.607 1.00 0.00 H new ATOM 0 HA ILE A 46 5.349 -5.535 4.979 1.00 0.00 H new ATOM 0 HB ILE A 46 3.572 -6.389 2.730 1.00 0.00 H new ATOM 0 HG12 ILE A 46 2.564 -6.827 5.062 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.687 -8.164 3.936 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.108 -8.309 2.689 1.00 0.00 H new ATOM 0 HG22 ILE A 46 5.960 -6.764 2.453 1.00 0.00 H new ATOM 0 HG23 ILE A 46 6.034 -7.590 4.027 1.00 0.00 H new ATOM 0 HD11 ILE A 46 3.463 -8.839 6.186 1.00 0.00 H new ATOM 0 HD12 ILE A 46 4.806 -8.899 5.020 1.00 0.00 H new ATOM 0 HD13 ILE A 46 4.681 -7.541 6.164 1.00 0.00 H new ATOM 167 N THR A 47 4.172 -3.320 2.966 1.00 0.00 N ATOM 168 CA THR A 47 4.531 -2.252 2.048 1.00 0.00 C ATOM 169 C THR A 47 4.633 -0.920 2.794 1.00 0.00 C ATOM 170 O THR A 47 5.006 0.096 2.209 1.00 0.00 O ATOM 171 CB THR A 47 3.504 -2.237 0.915 1.00 0.00 C ATOM 172 OG1 THR A 47 4.154 -1.525 -0.134 1.00 0.00 O ATOM 173 CG2 THR A 47 2.280 -1.380 1.244 1.00 0.00 C ATOM 0 H THR A 47 3.206 -3.294 3.293 1.00 0.00 H new ATOM 0 HA THR A 47 5.515 -2.420 1.611 1.00 0.00 H new ATOM 0 HB THR A 47 3.185 -3.257 0.702 1.00 0.00 H new ATOM 0 HG1 THR A 47 4.686 -0.795 0.247 1.00 0.00 H new ATOM 0 HG21 THR A 47 1.583 -1.404 0.406 1.00 0.00 H new ATOM 0 HG22 THR A 47 1.790 -1.772 2.135 1.00 0.00 H new ATOM 0 HG23 THR A 47 2.594 -0.352 1.425 1.00 0.00 H new ATOM 181 N GLU A 48 4.294 -0.967 4.074 1.00 0.00 N ATOM 182 CA GLU A 48 4.342 0.223 4.905 1.00 0.00 C ATOM 183 C GLU A 48 5.612 1.024 4.612 1.00 0.00 C ATOM 184 O GLU A 48 5.619 2.249 4.730 1.00 0.00 O ATOM 185 CB GLU A 48 4.253 -0.140 6.389 1.00 0.00 C ATOM 186 CG GLU A 48 5.628 -0.514 6.945 1.00 0.00 C ATOM 187 CD GLU A 48 6.338 0.712 7.523 1.00 0.00 C ATOM 188 OE1 GLU A 48 5.711 1.384 8.370 1.00 0.00 O ATOM 189 OE2 GLU A 48 7.491 0.950 7.104 1.00 0.00 O ATOM 0 H GLU A 48 3.985 -1.811 4.556 1.00 0.00 H new ATOM 0 HA GLU A 48 3.480 0.845 4.665 1.00 0.00 H new ATOM 0 HB2 GLU A 48 3.847 0.702 6.949 1.00 0.00 H new ATOM 0 HB3 GLU A 48 3.564 -0.974 6.522 1.00 0.00 H new ATOM 0 HG2 GLU A 48 5.517 -1.273 7.719 1.00 0.00 H new ATOM 0 HG3 GLU A 48 6.237 -0.952 6.154 1.00 0.00 H new ATOM 196 N ARG A 49 6.656 0.301 4.236 1.00 0.00 N ATOM 197 CA ARG A 49 7.929 0.928 3.926 1.00 0.00 C ATOM 198 C ARG A 49 7.734 2.040 2.893 1.00 0.00 C ATOM 199 O ARG A 49 8.582 2.922 2.757 1.00 0.00 O ATOM 200 CB ARG A 49 8.929 -0.094 3.382 1.00 0.00 C ATOM 201 CG ARG A 49 8.492 -0.613 2.011 1.00 0.00 C ATOM 202 CD ARG A 49 8.231 -2.120 2.052 1.00 0.00 C ATOM 203 NE ARG A 49 9.487 -2.859 1.798 1.00 0.00 N ATOM 204 CZ ARG A 49 9.559 -4.188 1.644 1.00 0.00 C ATOM 205 NH1 ARG A 49 8.447 -4.932 1.717 1.00 0.00 N ATOM 206 NH2 ARG A 49 10.743 -4.773 1.416 1.00 0.00 N ATOM 0 H ARG A 49 6.646 -0.714 4.139 1.00 0.00 H new ATOM 0 HA ARG A 49 8.325 1.350 4.850 1.00 0.00 H new ATOM 0 HB2 ARG A 49 9.915 0.363 3.304 1.00 0.00 H new ATOM 0 HB3 ARG A 49 9.018 -0.927 4.079 1.00 0.00 H new ATOM 0 HG2 ARG A 49 7.589 -0.093 1.692 1.00 0.00 H new ATOM 0 HG3 ARG A 49 9.263 -0.394 1.273 1.00 0.00 H new ATOM 0 HD2 ARG A 49 7.825 -2.401 3.024 1.00 0.00 H new ATOM 0 HD3 ARG A 49 7.484 -2.388 1.305 1.00 0.00 H new ATOM 0 HE ARG A 49 10.353 -2.323 1.736 1.00 0.00 H new ATOM 0 HH11 ARG A 49 7.546 -4.487 1.890 1.00 0.00 H new ATOM 0 HH12 ARG A 49 8.502 -5.944 1.600 1.00 0.00 H new ATOM 0 HH21 ARG A 49 11.589 -4.206 1.360 1.00 0.00 H new ATOM 0 HH22 ARG A 49 10.798 -5.785 1.299 1.00 0.00 H new ATOM 220 N ALA A 50 6.613 1.963 2.191 1.00 0.00 N ATOM 221 CA ALA A 50 6.296 2.952 1.175 1.00 0.00 C ATOM 222 C ALA A 50 5.884 4.260 1.853 1.00 0.00 C ATOM 223 O ALA A 50 6.517 5.295 1.650 1.00 0.00 O ATOM 224 CB ALA A 50 5.206 2.404 0.252 1.00 0.00 C ATOM 0 H ALA A 50 5.913 1.230 2.306 1.00 0.00 H new ATOM 0 HA ALA A 50 7.170 3.162 0.558 1.00 0.00 H new ATOM 0 HB1 ALA A 50 4.968 3.146 -0.510 1.00 0.00 H new ATOM 0 HB2 ALA A 50 5.560 1.492 -0.228 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.312 2.184 0.835 1.00 0.00 H new ATOM 230 N GLU A 51 4.826 4.171 2.645 1.00 0.00 N ATOM 231 CA GLU A 51 4.322 5.334 3.354 1.00 0.00 C ATOM 232 C GLU A 51 5.286 5.733 4.473 1.00 0.00 C ATOM 233 O GLU A 51 5.103 6.764 5.117 1.00 0.00 O ATOM 234 CB GLU A 51 2.919 5.075 3.906 1.00 0.00 C ATOM 235 CG GLU A 51 2.945 3.987 4.982 1.00 0.00 C ATOM 236 CD GLU A 51 2.444 4.529 6.322 1.00 0.00 C ATOM 237 OE1 GLU A 51 2.707 5.723 6.586 1.00 0.00 O ATOM 238 OE2 GLU A 51 1.809 3.739 7.053 1.00 0.00 O ATOM 0 H GLU A 51 4.304 3.311 2.811 1.00 0.00 H new ATOM 0 HA GLU A 51 4.252 6.162 2.649 1.00 0.00 H new ATOM 0 HB2 GLU A 51 2.513 5.996 4.325 1.00 0.00 H new ATOM 0 HB3 GLU A 51 2.255 4.774 3.095 1.00 0.00 H new ATOM 0 HG2 GLU A 51 2.324 3.147 4.670 1.00 0.00 H new ATOM 0 HG3 GLU A 51 3.960 3.607 5.096 1.00 0.00 H new ATOM 245 N ASP A 52 6.293 4.894 4.670 1.00 0.00 N ATOM 246 CA ASP A 52 7.286 5.145 5.700 1.00 0.00 C ATOM 247 C ASP A 52 8.432 5.968 5.107 1.00 0.00 C ATOM 248 O ASP A 52 9.564 5.895 5.583 1.00 0.00 O ATOM 249 CB ASP A 52 7.870 3.836 6.234 1.00 0.00 C ATOM 250 CG ASP A 52 8.300 3.870 7.701 1.00 0.00 C ATOM 251 OD1 ASP A 52 8.023 4.902 8.350 1.00 0.00 O ATOM 252 OD2 ASP A 52 8.896 2.863 8.142 1.00 0.00 O ATOM 0 H ASP A 52 6.442 4.040 4.133 1.00 0.00 H new ATOM 0 HA ASP A 52 6.799 5.680 6.515 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.129 3.047 6.107 1.00 0.00 H new ATOM 0 HB3 ASP A 52 8.732 3.565 5.625 1.00 0.00 H new ATOM 257 N SER A 53 8.099 6.731 4.077 1.00 0.00 N ATOM 258 CA SER A 53 9.086 7.566 3.414 1.00 0.00 C ATOM 259 C SER A 53 8.453 8.271 2.213 1.00 0.00 C ATOM 260 O SER A 53 8.807 9.407 1.898 1.00 0.00 O ATOM 261 CB SER A 53 10.295 6.741 2.969 1.00 0.00 C ATOM 262 OG SER A 53 11.191 7.501 2.161 1.00 0.00 O ATOM 0 H SER A 53 7.159 6.789 3.685 1.00 0.00 H new ATOM 0 HA SER A 53 9.434 8.315 4.125 1.00 0.00 H new ATOM 0 HB2 SER A 53 10.824 6.370 3.847 1.00 0.00 H new ATOM 0 HB3 SER A 53 9.954 5.869 2.411 1.00 0.00 H new ATOM 0 HG SER A 53 11.950 6.940 1.898 1.00 0.00 H new ATOM 268 N GLY A 54 7.528 7.569 1.575 1.00 0.00 N ATOM 269 CA GLY A 54 6.843 8.114 0.416 1.00 0.00 C ATOM 270 C GLY A 54 6.702 7.059 -0.684 1.00 0.00 C ATOM 271 O GLY A 54 7.628 6.844 -1.465 1.00 0.00 O ATOM 0 H GLY A 54 7.237 6.628 1.839 1.00 0.00 H new ATOM 0 HA2 GLY A 54 5.857 8.474 0.708 1.00 0.00 H new ATOM 0 HA3 GLY A 54 7.395 8.972 0.033 1.00 0.00 H new ATOM 275 N ASN A 55 5.537 6.429 -0.710 1.00 0.00 N ATOM 276 CA ASN A 55 5.263 5.402 -1.700 1.00 0.00 C ATOM 277 C ASN A 55 5.751 5.878 -3.070 1.00 0.00 C ATOM 278 O ASN A 55 6.081 5.065 -3.932 1.00 0.00 O ATOM 279 CB ASN A 55 3.762 5.124 -1.804 1.00 0.00 C ATOM 280 CG ASN A 55 3.444 4.293 -3.049 1.00 0.00 C ATOM 281 OD1 ASN A 55 3.432 3.074 -3.027 1.00 0.00 O ATOM 282 ND2 ASN A 55 3.187 5.020 -4.133 1.00 0.00 N ATOM 0 H ASN A 55 4.771 6.610 -0.061 1.00 0.00 H new ATOM 0 HA ASN A 55 5.778 4.492 -1.393 1.00 0.00 H new ATOM 0 HB2 ASN A 55 3.424 4.595 -0.913 1.00 0.00 H new ATOM 0 HB3 ASN A 55 3.216 6.066 -1.842 1.00 0.00 H new ATOM 0 HD21 ASN A 55 2.963 4.559 -5.015 1.00 0.00 H new ATOM 0 HD22 ASN A 55 3.214 6.038 -4.082 1.00 0.00 H new ATOM 289 N GLU A 56 5.782 7.193 -3.228 1.00 0.00 N ATOM 290 CA GLU A 56 6.225 7.786 -4.478 1.00 0.00 C ATOM 291 C GLU A 56 7.743 7.980 -4.466 1.00 0.00 C ATOM 292 O GLU A 56 8.253 8.950 -5.025 1.00 0.00 O ATOM 293 CB GLU A 56 5.505 9.110 -4.742 1.00 0.00 C ATOM 294 CG GLU A 56 4.002 8.976 -4.493 1.00 0.00 C ATOM 295 CD GLU A 56 3.212 9.954 -5.365 1.00 0.00 C ATOM 296 OE1 GLU A 56 3.265 9.781 -6.602 1.00 0.00 O ATOM 297 OE2 GLU A 56 2.573 10.852 -4.776 1.00 0.00 O ATOM 0 H GLU A 56 5.507 7.865 -2.511 1.00 0.00 H new ATOM 0 HA GLU A 56 5.972 7.104 -5.290 1.00 0.00 H new ATOM 0 HB2 GLU A 56 5.916 9.887 -4.097 1.00 0.00 H new ATOM 0 HB3 GLU A 56 5.680 9.424 -5.771 1.00 0.00 H new ATOM 0 HG2 GLU A 56 3.684 7.955 -4.706 1.00 0.00 H new ATOM 0 HG3 GLU A 56 3.786 9.165 -3.441 1.00 0.00 H new ATOM 304 N SER A 57 8.422 7.042 -3.822 1.00 0.00 N ATOM 305 CA SER A 57 9.870 7.098 -3.729 1.00 0.00 C ATOM 306 C SER A 57 10.482 5.831 -4.330 1.00 0.00 C ATOM 307 O SER A 57 11.521 5.890 -4.986 1.00 0.00 O ATOM 308 CB SER A 57 10.323 7.269 -2.278 1.00 0.00 C ATOM 309 OG SER A 57 10.574 6.017 -1.645 1.00 0.00 O ATOM 0 H SER A 57 7.996 6.239 -3.360 1.00 0.00 H new ATOM 0 HA SER A 57 10.215 7.964 -4.293 1.00 0.00 H new ATOM 0 HB2 SER A 57 11.227 7.877 -2.250 1.00 0.00 H new ATOM 0 HB3 SER A 57 9.558 7.810 -1.721 1.00 0.00 H new ATOM 0 HG SER A 57 10.862 6.170 -0.721 1.00 0.00 H new ATOM 315 N GLU A 58 9.812 4.714 -4.084 1.00 0.00 N ATOM 316 CA GLU A 58 10.277 3.435 -4.592 1.00 0.00 C ATOM 317 C GLU A 58 9.131 2.421 -4.606 1.00 0.00 C ATOM 318 O GLU A 58 9.362 1.217 -4.516 1.00 0.00 O ATOM 319 CB GLU A 58 11.459 2.915 -3.772 1.00 0.00 C ATOM 320 CG GLU A 58 12.785 3.198 -4.480 1.00 0.00 C ATOM 321 CD GLU A 58 13.786 3.855 -3.527 1.00 0.00 C ATOM 322 OE1 GLU A 58 13.876 3.373 -2.377 1.00 0.00 O ATOM 323 OE2 GLU A 58 14.439 4.825 -3.970 1.00 0.00 O ATOM 0 H GLU A 58 8.951 4.669 -3.539 1.00 0.00 H new ATOM 0 HA GLU A 58 10.623 3.578 -5.616 1.00 0.00 H new ATOM 0 HB2 GLU A 58 11.460 3.386 -2.789 1.00 0.00 H new ATOM 0 HB3 GLU A 58 11.350 1.842 -3.611 1.00 0.00 H new ATOM 0 HG2 GLU A 58 13.201 2.267 -4.866 1.00 0.00 H new ATOM 0 HG3 GLU A 58 12.612 3.849 -5.337 1.00 0.00 H new ATOM 330 N GLY A 59 7.920 2.947 -4.721 1.00 0.00 N ATOM 331 CA GLY A 59 6.738 2.103 -4.748 1.00 0.00 C ATOM 332 C GLY A 59 6.949 0.891 -5.658 1.00 0.00 C ATOM 333 O GLY A 59 7.510 -0.118 -5.233 1.00 0.00 O ATOM 0 H GLY A 59 7.732 3.947 -4.796 1.00 0.00 H new ATOM 0 HA2 GLY A 59 6.504 1.767 -3.738 1.00 0.00 H new ATOM 0 HA3 GLY A 59 5.883 2.681 -5.098 1.00 0.00 H new ATOM 337 N ASP A 60 6.489 1.031 -6.892 1.00 0.00 N ATOM 338 CA ASP A 60 6.621 -0.039 -7.866 1.00 0.00 C ATOM 339 C ASP A 60 5.691 -1.191 -7.480 1.00 0.00 C ATOM 340 O ASP A 60 4.792 -1.549 -8.240 1.00 0.00 O ATOM 341 CB ASP A 60 8.053 -0.579 -7.901 1.00 0.00 C ATOM 342 CG ASP A 60 9.145 0.491 -7.967 1.00 0.00 C ATOM 343 OD1 ASP A 60 9.390 1.117 -6.914 1.00 0.00 O ATOM 344 OD2 ASP A 60 9.711 0.657 -9.069 1.00 0.00 O ATOM 0 H ASP A 60 6.024 1.870 -7.240 1.00 0.00 H new ATOM 0 HA ASP A 60 6.363 0.363 -8.846 1.00 0.00 H new ATOM 0 HB2 ASP A 60 8.217 -1.190 -7.013 1.00 0.00 H new ATOM 0 HB3 ASP A 60 8.157 -1.237 -8.764 1.00 0.00 H new ATOM 349 N GLN A 61 5.940 -1.741 -6.300 1.00 0.00 N ATOM 350 CA GLN A 61 5.136 -2.845 -5.805 1.00 0.00 C ATOM 351 C GLN A 61 3.665 -2.433 -5.717 1.00 0.00 C ATOM 352 O GLN A 61 2.809 -3.036 -6.363 1.00 0.00 O ATOM 353 CB GLN A 61 5.651 -3.332 -4.449 1.00 0.00 C ATOM 354 CG GLN A 61 5.686 -4.861 -4.393 1.00 0.00 C ATOM 355 CD GLN A 61 6.854 -5.412 -5.214 1.00 0.00 C ATOM 356 OE1 GLN A 61 7.537 -4.696 -5.928 1.00 0.00 O ATOM 357 NE2 GLN A 61 7.043 -6.721 -5.074 1.00 0.00 N ATOM 0 H GLN A 61 6.687 -1.442 -5.673 1.00 0.00 H new ATOM 0 HA GLN A 61 5.219 -3.674 -6.508 1.00 0.00 H new ATOM 0 HB2 GLN A 61 6.651 -2.935 -4.272 1.00 0.00 H new ATOM 0 HB3 GLN A 61 5.011 -2.950 -3.654 1.00 0.00 H new ATOM 0 HG2 GLN A 61 5.778 -5.189 -3.358 1.00 0.00 H new ATOM 0 HG3 GLN A 61 4.747 -5.264 -4.773 1.00 0.00 H new ATOM 0 HE21 GLN A 61 6.434 -7.261 -4.459 1.00 0.00 H new ATOM 0 HE22 GLN A 61 7.797 -7.185 -5.581 1.00 0.00 H new ATOM 366 N GLU A 62 3.417 -1.409 -4.914 1.00 0.00 N ATOM 367 CA GLU A 62 2.064 -0.910 -4.734 1.00 0.00 C ATOM 368 C GLU A 62 1.450 -0.541 -6.086 1.00 0.00 C ATOM 369 O GLU A 62 0.229 -0.503 -6.227 1.00 0.00 O ATOM 370 CB GLU A 62 2.043 0.284 -3.778 1.00 0.00 C ATOM 371 CG GLU A 62 2.413 -0.144 -2.356 1.00 0.00 C ATOM 372 CD GLU A 62 3.436 0.815 -1.743 1.00 0.00 C ATOM 373 OE1 GLU A 62 4.622 0.698 -2.122 1.00 0.00 O ATOM 374 OE2 GLU A 62 3.009 1.643 -0.910 1.00 0.00 O ATOM 0 H GLU A 62 4.130 -0.911 -4.381 1.00 0.00 H new ATOM 0 HA GLU A 62 1.462 -1.701 -4.288 1.00 0.00 H new ATOM 0 HB2 GLU A 62 2.742 1.045 -4.126 1.00 0.00 H new ATOM 0 HB3 GLU A 62 1.052 0.737 -3.779 1.00 0.00 H new ATOM 0 HG2 GLU A 62 1.517 -0.171 -1.736 1.00 0.00 H new ATOM 0 HG3 GLU A 62 2.820 -1.155 -2.371 1.00 0.00 H new ATOM 381 N GLU A 63 2.325 -0.280 -7.045 1.00 0.00 N ATOM 382 CA GLU A 63 1.884 0.085 -8.381 1.00 0.00 C ATOM 383 C GLU A 63 0.733 -0.820 -8.825 1.00 0.00 C ATOM 384 O GLU A 63 -0.242 -0.349 -9.409 1.00 0.00 O ATOM 385 CB GLU A 63 3.044 0.025 -9.377 1.00 0.00 C ATOM 386 CG GLU A 63 2.751 0.878 -10.613 1.00 0.00 C ATOM 387 CD GLU A 63 2.378 2.308 -10.216 1.00 0.00 C ATOM 388 OE1 GLU A 63 3.231 2.960 -9.577 1.00 0.00 O ATOM 389 OE2 GLU A 63 1.249 2.717 -10.562 1.00 0.00 O ATOM 0 H GLU A 63 3.337 -0.314 -6.924 1.00 0.00 H new ATOM 0 HA GLU A 63 1.523 1.113 -8.355 1.00 0.00 H new ATOM 0 HB2 GLU A 63 3.958 0.375 -8.897 1.00 0.00 H new ATOM 0 HB3 GLU A 63 3.217 -1.009 -9.677 1.00 0.00 H new ATOM 0 HG2 GLU A 63 3.625 0.894 -11.264 1.00 0.00 H new ATOM 0 HG3 GLU A 63 1.937 0.431 -11.183 1.00 0.00 H new ATOM 396 N LEU A 64 0.885 -2.104 -8.533 1.00 0.00 N ATOM 397 CA LEU A 64 -0.129 -3.079 -8.895 1.00 0.00 C ATOM 398 C LEU A 64 -0.741 -3.668 -7.622 1.00 0.00 C ATOM 399 O LEU A 64 -1.763 -4.351 -7.679 1.00 0.00 O ATOM 400 CB LEU A 64 0.452 -4.131 -9.842 1.00 0.00 C ATOM 401 CG LEU A 64 1.382 -5.165 -9.205 1.00 0.00 C ATOM 402 CD1 LEU A 64 1.279 -6.511 -9.925 1.00 0.00 C ATOM 403 CD2 LEU A 64 2.822 -4.650 -9.155 1.00 0.00 C ATOM 0 H LEU A 64 1.696 -2.491 -8.050 1.00 0.00 H new ATOM 0 HA LEU A 64 -0.938 -2.600 -9.447 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -0.374 -4.659 -10.318 1.00 0.00 H new ATOM 0 HB3 LEU A 64 0.999 -3.617 -10.632 1.00 0.00 H new ATOM 0 HG LEU A 64 1.062 -5.325 -8.175 1.00 0.00 H new ATOM 0 HD11 LEU A 64 1.950 -7.229 -9.453 1.00 0.00 H new ATOM 0 HD12 LEU A 64 0.255 -6.878 -9.865 1.00 0.00 H new ATOM 0 HD13 LEU A 64 1.559 -6.386 -10.971 1.00 0.00 H new ATOM 0 HD21 LEU A 64 3.462 -5.404 -8.698 1.00 0.00 H new ATOM 0 HD22 LEU A 64 3.170 -4.444 -10.167 1.00 0.00 H new ATOM 0 HD23 LEU A 64 2.861 -3.735 -8.564 1.00 0.00 H new ATOM 415 N SER A 65 -0.090 -3.383 -6.504 1.00 0.00 N ATOM 416 CA SER A 65 -0.558 -3.876 -5.220 1.00 0.00 C ATOM 417 C SER A 65 -1.659 -2.963 -4.678 1.00 0.00 C ATOM 418 O SER A 65 -2.701 -3.440 -4.229 1.00 0.00 O ATOM 419 CB SER A 65 0.592 -3.974 -4.215 1.00 0.00 C ATOM 420 OG SER A 65 0.684 -5.271 -3.633 1.00 0.00 O ATOM 0 H SER A 65 0.758 -2.817 -6.461 1.00 0.00 H new ATOM 0 HA SER A 65 -0.964 -4.877 -5.366 1.00 0.00 H new ATOM 0 HB2 SER A 65 1.531 -3.733 -4.714 1.00 0.00 H new ATOM 0 HB3 SER A 65 0.450 -3.233 -3.428 1.00 0.00 H new ATOM 0 HG SER A 65 1.431 -5.293 -2.999 1.00 0.00 H new ATOM 426 N ALA A 66 -1.392 -1.667 -4.737 1.00 0.00 N ATOM 427 CA ALA A 66 -2.347 -0.683 -4.258 1.00 0.00 C ATOM 428 C ALA A 66 -3.497 -0.564 -5.260 1.00 0.00 C ATOM 429 O ALA A 66 -4.460 0.163 -5.022 1.00 0.00 O ATOM 430 CB ALA A 66 -1.635 0.651 -4.028 1.00 0.00 C ATOM 0 H ALA A 66 -0.527 -1.275 -5.110 1.00 0.00 H new ATOM 0 HA ALA A 66 -2.772 -0.995 -3.304 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -2.352 1.389 -3.669 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -0.847 0.520 -3.286 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -1.198 0.996 -4.965 1.00 0.00 H new ATOM 436 N LEU A 67 -3.358 -1.290 -6.360 1.00 0.00 N ATOM 437 CA LEU A 67 -4.373 -1.275 -7.400 1.00 0.00 C ATOM 438 C LEU A 67 -5.141 -2.599 -7.375 1.00 0.00 C ATOM 439 O LEU A 67 -6.371 -2.606 -7.340 1.00 0.00 O ATOM 440 CB LEU A 67 -3.745 -0.954 -8.757 1.00 0.00 C ATOM 441 CG LEU A 67 -4.118 0.399 -9.365 1.00 0.00 C ATOM 442 CD1 LEU A 67 -5.628 0.506 -9.583 1.00 0.00 C ATOM 443 CD2 LEU A 67 -3.579 1.550 -8.512 1.00 0.00 C ATOM 0 H LEU A 67 -2.558 -1.892 -6.554 1.00 0.00 H new ATOM 0 HA LEU A 67 -5.097 -0.482 -7.215 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -2.661 -0.997 -8.653 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.028 -1.737 -9.461 1.00 0.00 H new ATOM 0 HG LEU A 67 -3.646 0.475 -10.345 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -5.865 1.478 -10.016 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -5.955 -0.283 -10.261 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -6.142 0.399 -8.628 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -3.858 2.501 -8.966 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -4.002 1.489 -7.509 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -2.493 1.481 -8.452 1.00 0.00 H new ATOM 455 N VAL A 68 -4.385 -3.686 -7.394 1.00 0.00 N ATOM 456 CA VAL A 68 -4.979 -5.012 -7.374 1.00 0.00 C ATOM 457 C VAL A 68 -5.672 -5.235 -6.029 1.00 0.00 C ATOM 458 O VAL A 68 -6.695 -5.915 -5.959 1.00 0.00 O ATOM 459 CB VAL A 68 -3.914 -6.067 -7.680 1.00 0.00 C ATOM 460 CG1 VAL A 68 -3.002 -6.292 -6.472 1.00 0.00 C ATOM 461 CG2 VAL A 68 -4.557 -7.379 -8.134 1.00 0.00 C ATOM 0 H VAL A 68 -3.365 -3.676 -7.423 1.00 0.00 H new ATOM 0 HA VAL A 68 -5.739 -5.102 -8.150 1.00 0.00 H new ATOM 0 HB VAL A 68 -3.299 -5.695 -8.499 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -2.254 -7.046 -6.716 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -2.504 -5.358 -6.213 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -3.598 -6.632 -5.625 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -3.778 -8.112 -8.345 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -5.207 -7.757 -7.345 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -5.144 -7.204 -9.035 1.00 0.00 H new ATOM 471 N GLU A 69 -5.088 -4.649 -4.993 1.00 0.00 N ATOM 472 CA GLU A 69 -5.637 -4.776 -3.654 1.00 0.00 C ATOM 473 C GLU A 69 -6.427 -3.519 -3.283 1.00 0.00 C ATOM 474 O GLU A 69 -7.656 -3.543 -3.242 1.00 0.00 O ATOM 475 CB GLU A 69 -4.532 -5.050 -2.632 1.00 0.00 C ATOM 476 CG GLU A 69 -3.685 -6.253 -3.051 1.00 0.00 C ATOM 477 CD GLU A 69 -4.265 -7.554 -2.492 1.00 0.00 C ATOM 478 OE1 GLU A 69 -5.200 -7.451 -1.669 1.00 0.00 O ATOM 479 OE2 GLU A 69 -3.760 -8.622 -2.901 1.00 0.00 O ATOM 0 H GLU A 69 -4.240 -4.085 -5.055 1.00 0.00 H new ATOM 0 HA GLU A 69 -6.318 -5.627 -3.641 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -3.897 -4.170 -2.533 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -4.975 -5.235 -1.653 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -3.639 -6.309 -4.139 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -2.663 -6.124 -2.695 1.00 0.00 H new ATOM 486 N ARG A 70 -5.688 -2.450 -3.023 1.00 0.00 N ATOM 487 CA ARG A 70 -6.304 -1.186 -2.657 1.00 0.00 C ATOM 488 C ARG A 70 -7.009 -0.569 -3.867 1.00 0.00 C ATOM 489 O ARG A 70 -7.025 -1.157 -4.947 1.00 0.00 O ATOM 490 CB ARG A 70 -5.262 -0.199 -2.125 1.00 0.00 C ATOM 491 CG ARG A 70 -4.708 -0.662 -0.777 1.00 0.00 C ATOM 492 CD ARG A 70 -5.836 -0.895 0.230 1.00 0.00 C ATOM 493 NE ARG A 70 -5.285 -0.959 1.602 1.00 0.00 N ATOM 494 CZ ARG A 70 -6.035 -1.026 2.710 1.00 0.00 C ATOM 495 NH1 ARG A 70 -7.372 -1.039 2.615 1.00 0.00 N ATOM 496 NH2 ARG A 70 -5.449 -1.081 3.914 1.00 0.00 N ATOM 0 H ARG A 70 -4.669 -2.433 -3.059 1.00 0.00 H new ATOM 0 HA ARG A 70 -7.032 -1.387 -1.871 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -4.448 -0.102 -2.843 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -5.712 0.788 -2.018 1.00 0.00 H new ATOM 0 HG2 ARG A 70 -4.139 -1.582 -0.911 1.00 0.00 H new ATOM 0 HG3 ARG A 70 -4.017 0.086 -0.388 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -6.568 -0.091 0.161 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -6.358 -1.823 -0.005 1.00 0.00 H new ATOM 0 HE ARG A 70 -4.271 -0.952 1.711 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -7.819 -0.998 1.699 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -7.943 -1.090 3.459 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -4.432 -1.072 3.987 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -6.020 -1.132 4.757 1.00 0.00 H new ATOM 510 N GLY A 71 -7.576 0.608 -3.645 1.00 0.00 N ATOM 511 CA GLY A 71 -8.281 1.311 -4.703 1.00 0.00 C ATOM 512 C GLY A 71 -8.496 2.781 -4.337 1.00 0.00 C ATOM 513 O GLY A 71 -9.485 3.387 -4.744 1.00 0.00 O ATOM 0 H GLY A 71 -7.561 1.092 -2.747 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -7.713 1.243 -5.631 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -9.244 0.833 -4.883 1.00 0.00 H new ATOM 517 N HIS A 72 -7.553 3.311 -3.571 1.00 0.00 N ATOM 518 CA HIS A 72 -7.628 4.698 -3.145 1.00 0.00 C ATOM 519 C HIS A 72 -6.453 5.480 -3.735 1.00 0.00 C ATOM 520 O HIS A 72 -6.403 6.705 -3.633 1.00 0.00 O ATOM 521 CB HIS A 72 -7.697 4.794 -1.620 1.00 0.00 C ATOM 522 CG HIS A 72 -6.829 3.790 -0.900 1.00 0.00 C ATOM 523 ND1 HIS A 72 -7.138 3.295 0.354 1.00 0.00 N ATOM 524 CD2 HIS A 72 -5.660 3.194 -1.273 1.00 0.00 C ATOM 525 CE1 HIS A 72 -6.190 2.441 0.712 1.00 0.00 C ATOM 526 NE2 HIS A 72 -5.275 2.380 -0.298 1.00 0.00 N ATOM 0 H HIS A 72 -6.734 2.805 -3.235 1.00 0.00 H new ATOM 0 HA HIS A 72 -8.546 5.149 -3.522 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -7.401 5.798 -1.316 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -8.731 4.657 -1.304 1.00 0.00 H new ATOM 0 HD1 HIS A 72 -7.957 3.545 0.909 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -5.137 3.357 -2.204 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -6.149 1.890 1.640 1.00 0.00 H new ATOM 534 N LEU A 73 -5.535 4.740 -4.341 1.00 0.00 N ATOM 535 CA LEU A 73 -4.364 5.348 -4.948 1.00 0.00 C ATOM 536 C LEU A 73 -3.724 6.317 -3.952 1.00 0.00 C ATOM 537 O LEU A 73 -3.143 7.327 -4.348 1.00 0.00 O ATOM 538 CB LEU A 73 -4.728 5.993 -6.286 1.00 0.00 C ATOM 539 CG LEU A 73 -6.042 5.530 -6.919 1.00 0.00 C ATOM 540 CD1 LEU A 73 -6.556 6.557 -7.929 1.00 0.00 C ATOM 541 CD2 LEU A 73 -5.891 4.140 -7.540 1.00 0.00 C ATOM 0 H LEU A 73 -5.579 3.724 -4.424 1.00 0.00 H new ATOM 0 HA LEU A 73 -3.617 4.589 -5.180 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -4.776 7.073 -6.145 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -3.920 5.800 -6.992 1.00 0.00 H new ATOM 0 HG LEU A 73 -6.792 5.451 -6.132 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -7.491 6.203 -8.364 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -6.727 7.508 -7.425 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -5.817 6.692 -8.719 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -6.839 3.834 -7.983 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -5.122 4.168 -8.312 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -5.604 3.426 -6.768 1.00 0.00 H new ATOM 553 N ALA A 74 -3.852 5.977 -2.678 1.00 0.00 N ATOM 554 CA ALA A 74 -3.293 6.804 -1.622 1.00 0.00 C ATOM 555 C ALA A 74 -2.544 5.917 -0.627 1.00 0.00 C ATOM 556 O ALA A 74 -2.946 5.797 0.529 1.00 0.00 O ATOM 557 CB ALA A 74 -4.413 7.609 -0.958 1.00 0.00 C ATOM 0 H ALA A 74 -4.335 5.139 -2.353 1.00 0.00 H new ATOM 0 HA ALA A 74 -2.577 7.517 -2.031 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -3.994 8.230 -0.166 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -4.894 8.245 -1.701 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -5.149 6.926 -0.534 1.00 0.00 H new ATOM 563 N PRO A 75 -1.438 5.301 -1.125 1.00 0.00 N ATOM 564 CA PRO A 75 -0.628 4.428 -0.292 1.00 0.00 C ATOM 565 C PRO A 75 0.222 5.239 0.688 1.00 0.00 C ATOM 566 O PRO A 75 0.480 4.796 1.806 1.00 0.00 O ATOM 567 CB PRO A 75 0.205 3.615 -1.270 1.00 0.00 C ATOM 568 CG PRO A 75 0.174 4.380 -2.582 1.00 0.00 C ATOM 569 CD PRO A 75 -0.931 5.420 -2.489 1.00 0.00 C ATOM 0 HA PRO A 75 -1.228 3.773 0.340 1.00 0.00 H new ATOM 0 HB2 PRO A 75 1.227 3.499 -0.910 1.00 0.00 H new ATOM 0 HB3 PRO A 75 -0.205 2.613 -1.393 1.00 0.00 H new ATOM 0 HG2 PRO A 75 1.135 4.860 -2.767 1.00 0.00 H new ATOM 0 HG3 PRO A 75 -0.009 3.702 -3.415 1.00 0.00 H new ATOM 0 HD2 PRO A 75 -0.549 6.422 -2.683 1.00 0.00 H new ATOM 0 HD3 PRO A 75 -1.716 5.230 -3.221 1.00 0.00 H new ATOM 577 N TRP A 76 0.636 6.413 0.232 1.00 0.00 N ATOM 578 CA TRP A 76 1.452 7.290 1.055 1.00 0.00 C ATOM 579 C TRP A 76 0.515 8.113 1.941 1.00 0.00 C ATOM 580 O TRP A 76 0.804 8.337 3.116 1.00 0.00 O ATOM 581 CB TRP A 76 2.371 8.154 0.190 1.00 0.00 C ATOM 582 CG TRP A 76 1.636 9.220 -0.626 1.00 0.00 C ATOM 583 CD1 TRP A 76 1.326 10.471 -0.261 1.00 0.00 C ATOM 584 CD2 TRP A 76 1.128 9.075 -1.969 1.00 0.00 C ATOM 585 NE1 TRP A 76 0.659 11.141 -1.266 1.00 0.00 N ATOM 586 CE2 TRP A 76 0.535 10.265 -2.338 1.00 0.00 C ATOM 587 CE3 TRP A 76 1.169 7.975 -2.844 1.00 0.00 C ATOM 588 CZ2 TRP A 76 -0.063 10.469 -3.587 1.00 0.00 C ATOM 589 CZ3 TRP A 76 0.568 8.195 -4.089 1.00 0.00 C ATOM 590 CH2 TRP A 76 -0.034 9.387 -4.475 1.00 0.00 C ATOM 0 H TRP A 76 0.422 6.777 -0.696 1.00 0.00 H new ATOM 0 HA TRP A 76 2.117 6.711 1.696 1.00 0.00 H new ATOM 0 HB2 TRP A 76 3.103 8.643 0.832 1.00 0.00 H new ATOM 0 HB3 TRP A 76 2.925 7.508 -0.491 1.00 0.00 H new ATOM 0 HD1 TRP A 76 1.568 10.901 0.700 1.00 0.00 H new ATOM 0 HE1 TRP A 76 0.319 12.102 -1.229 1.00 0.00 H new ATOM 0 HE3 TRP A 76 1.628 7.035 -2.577 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 -0.522 11.410 -3.851 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 0.572 7.382 -4.799 1.00 0.00 H new ATOM 0 HH2 TRP A 76 -0.477 9.478 -5.456 1.00 0.00 H new ATOM 601 N ASP A 77 -0.588 8.541 1.344 1.00 0.00 N ATOM 602 CA ASP A 77 -1.568 9.336 2.065 1.00 0.00 C ATOM 603 C ASP A 77 -2.356 8.429 3.013 1.00 0.00 C ATOM 604 O ASP A 77 -2.732 8.845 4.107 1.00 0.00 O ATOM 605 CB ASP A 77 -2.562 9.990 1.103 1.00 0.00 C ATOM 606 CG ASP A 77 -2.999 11.405 1.488 1.00 0.00 C ATOM 607 OD1 ASP A 77 -2.529 11.875 2.547 1.00 0.00 O ATOM 608 OD2 ASP A 77 -3.792 11.984 0.715 1.00 0.00 O ATOM 0 H ASP A 77 -0.825 8.352 0.370 1.00 0.00 H new ATOM 0 HA ASP A 77 -1.034 10.111 2.615 1.00 0.00 H new ATOM 0 HB2 ASP A 77 -2.116 10.022 0.109 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -3.448 9.358 1.035 1.00 0.00 H new ATOM 613 N VAL A 78 -2.582 7.205 2.557 1.00 0.00 N ATOM 614 CA VAL A 78 -3.318 6.236 3.351 1.00 0.00 C ATOM 615 C VAL A 78 -4.474 6.940 4.065 1.00 0.00 C ATOM 616 O VAL A 78 -4.799 6.607 5.204 1.00 0.00 O ATOM 617 CB VAL A 78 -2.369 5.518 4.313 1.00 0.00 C ATOM 618 CG1 VAL A 78 -1.697 4.325 3.631 1.00 0.00 C ATOM 619 CG2 VAL A 78 -1.327 6.485 4.878 1.00 0.00 C ATOM 0 H VAL A 78 -2.269 6.863 1.649 1.00 0.00 H new ATOM 0 HA VAL A 78 -3.751 5.468 2.710 1.00 0.00 H new ATOM 0 HB VAL A 78 -2.960 5.138 5.146 1.00 0.00 H new ATOM 0 HG11 VAL A 78 -1.028 3.832 4.336 1.00 0.00 H new ATOM 0 HG12 VAL A 78 -2.458 3.619 3.299 1.00 0.00 H new ATOM 0 HG13 VAL A 78 -1.125 4.672 2.771 1.00 0.00 H new ATOM 0 HG21 VAL A 78 -0.665 5.950 5.559 1.00 0.00 H new ATOM 0 HG22 VAL A 78 -0.742 6.908 4.061 1.00 0.00 H new ATOM 0 HG23 VAL A 78 -1.830 7.287 5.417 1.00 0.00 H new