USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 320 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 100:sc= 0.015! USER MOD Single : A 47 THR OG1 : rot -42:sc= 0.202 USER MOD Single : A 53 SER OG : rot 7:sc= 0.276 USER MOD Single : A 55 ASN : amide:sc= -5.47 K(o=-5.5,f=-7.5!) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 65 SER OG : rot -150:sc= -0.547 USER MOD Single : A 72 HIS : no HE2:sc= -1.61 X(o=-1.6,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 37 -11.049 -9.417 3.592 1.00 0.00 N ATOM 2 CA GLY A 37 -10.705 -8.056 3.968 1.00 0.00 C ATOM 3 C GLY A 37 -9.549 -8.040 4.970 1.00 0.00 C ATOM 4 O GLY A 37 -9.173 -9.081 5.507 1.00 0.00 O ATOM 0 HA2 GLY A 37 -10.429 -7.488 3.080 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -11.575 -7.564 4.403 1.00 0.00 H new ATOM 8 N SER A 38 -9.017 -6.847 5.192 1.00 0.00 N ATOM 9 CA SER A 38 -7.912 -6.681 6.120 1.00 0.00 C ATOM 10 C SER A 38 -6.582 -6.880 5.390 1.00 0.00 C ATOM 11 O SER A 38 -5.613 -6.170 5.654 1.00 0.00 O ATOM 12 CB SER A 38 -8.025 -7.659 7.292 1.00 0.00 C ATOM 13 OG SER A 38 -9.382 -7.944 7.620 1.00 0.00 O ATOM 0 H SER A 38 -9.331 -5.986 4.745 1.00 0.00 H new ATOM 0 HA SER A 38 -7.952 -5.668 6.522 1.00 0.00 H new ATOM 0 HB2 SER A 38 -7.510 -8.586 7.041 1.00 0.00 H new ATOM 0 HB3 SER A 38 -7.522 -7.240 8.163 1.00 0.00 H new ATOM 0 HG SER A 38 -9.637 -8.808 7.234 1.00 0.00 H new ATOM 19 N ILE A 39 -6.578 -7.849 4.486 1.00 0.00 N ATOM 20 CA ILE A 39 -5.383 -8.150 3.717 1.00 0.00 C ATOM 21 C ILE A 39 -4.823 -6.854 3.125 1.00 0.00 C ATOM 22 O ILE A 39 -3.609 -6.679 3.043 1.00 0.00 O ATOM 23 CB ILE A 39 -5.676 -9.227 2.671 1.00 0.00 C ATOM 24 CG1 ILE A 39 -6.013 -10.562 3.339 1.00 0.00 C ATOM 25 CG2 ILE A 39 -4.519 -9.358 1.679 1.00 0.00 C ATOM 26 CD1 ILE A 39 -6.744 -11.492 2.369 1.00 0.00 C ATOM 0 H ILE A 39 -7.384 -8.436 4.269 1.00 0.00 H new ATOM 0 HA ILE A 39 -4.610 -8.567 4.362 1.00 0.00 H new ATOM 0 HB ILE A 39 -6.554 -8.921 2.102 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -5.097 -11.040 3.686 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -6.634 -10.387 4.218 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -4.753 -10.130 0.947 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -4.368 -8.407 1.168 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -3.610 -9.630 2.215 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -6.972 -12.433 2.869 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -7.671 -11.021 2.043 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -6.111 -11.685 1.503 1.00 0.00 H new ATOM 38 N ASP A 40 -5.736 -5.981 2.727 1.00 0.00 N ATOM 39 CA ASP A 40 -5.349 -4.707 2.145 1.00 0.00 C ATOM 40 C ASP A 40 -4.411 -3.975 3.107 1.00 0.00 C ATOM 41 O ASP A 40 -3.663 -3.089 2.697 1.00 0.00 O ATOM 42 CB ASP A 40 -6.570 -3.816 1.906 1.00 0.00 C ATOM 43 CG ASP A 40 -7.176 -3.911 0.504 1.00 0.00 C ATOM 44 OD1 ASP A 40 -7.985 -4.841 0.297 1.00 0.00 O ATOM 45 OD2 ASP A 40 -6.815 -3.051 -0.329 1.00 0.00 O ATOM 0 H ASP A 40 -6.743 -6.130 2.796 1.00 0.00 H new ATOM 0 HA ASP A 40 -4.857 -4.908 1.193 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -7.338 -4.074 2.635 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -6.287 -2.780 2.094 1.00 0.00 H new ATOM 50 N ARG A 41 -4.483 -4.372 4.369 1.00 0.00 N ATOM 51 CA ARG A 41 -3.649 -3.766 5.393 1.00 0.00 C ATOM 52 C ARG A 41 -2.437 -4.652 5.685 1.00 0.00 C ATOM 53 O ARG A 41 -1.356 -4.150 5.989 1.00 0.00 O ATOM 54 CB ARG A 41 -4.437 -3.548 6.687 1.00 0.00 C ATOM 55 CG ARG A 41 -5.907 -3.247 6.389 1.00 0.00 C ATOM 56 CD ARG A 41 -6.068 -1.854 5.776 1.00 0.00 C ATOM 57 NE ARG A 41 -6.850 -0.988 6.686 1.00 0.00 N ATOM 58 CZ ARG A 41 -6.313 -0.248 7.665 1.00 0.00 C ATOM 59 NH1 ARG A 41 -4.989 -0.264 7.868 1.00 0.00 N ATOM 60 NH2 ARG A 41 -7.101 0.509 8.442 1.00 0.00 N ATOM 0 H ARG A 41 -5.106 -5.106 4.706 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.314 -2.799 5.018 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -4.364 -4.436 7.316 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -4.000 -2.723 7.249 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -6.304 -3.997 5.705 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -6.489 -3.313 7.308 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -5.088 -1.413 5.593 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -6.569 -1.928 4.811 1.00 0.00 H new ATOM 0 HE ARG A 41 -7.862 -0.952 6.560 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -4.389 -0.840 7.277 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -4.581 0.300 8.614 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -8.109 0.521 8.288 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -6.692 1.073 9.188 1.00 0.00 H new ATOM 74 N LEU A 42 -2.657 -5.954 5.581 1.00 0.00 N ATOM 75 CA LEU A 42 -1.596 -6.915 5.830 1.00 0.00 C ATOM 76 C LEU A 42 -0.330 -6.473 5.094 1.00 0.00 C ATOM 77 O LEU A 42 0.689 -6.189 5.721 1.00 0.00 O ATOM 78 CB LEU A 42 -2.057 -8.328 5.467 1.00 0.00 C ATOM 79 CG LEU A 42 -1.105 -9.463 5.851 1.00 0.00 C ATOM 80 CD1 LEU A 42 -0.338 -9.126 7.130 1.00 0.00 C ATOM 81 CD2 LEU A 42 -1.855 -10.792 5.965 1.00 0.00 C ATOM 0 H LEU A 42 -3.555 -6.366 5.328 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.353 -6.947 6.892 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -3.019 -8.509 5.946 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -2.224 -8.369 4.391 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.369 -9.576 5.055 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.331 -9.949 7.380 1.00 0.00 H new ATOM 0 HD12 LEU A 42 0.245 -8.218 6.976 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.043 -8.970 7.947 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -1.156 -11.582 6.239 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -2.627 -10.710 6.730 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -2.317 -11.032 5.007 1.00 0.00 H new ATOM 93 N ILE A 43 -0.437 -6.428 3.774 1.00 0.00 N ATOM 94 CA ILE A 43 0.687 -6.025 2.946 1.00 0.00 C ATOM 95 C ILE A 43 1.050 -4.572 3.259 1.00 0.00 C ATOM 96 O ILE A 43 2.228 -4.228 3.344 1.00 0.00 O ATOM 97 CB ILE A 43 0.380 -6.277 1.468 1.00 0.00 C ATOM 98 CG1 ILE A 43 -0.161 -7.691 1.254 1.00 0.00 C ATOM 99 CG2 ILE A 43 1.607 -5.995 0.598 1.00 0.00 C ATOM 100 CD1 ILE A 43 -1.230 -7.709 0.159 1.00 0.00 C ATOM 0 H ILE A 43 -1.284 -6.664 3.258 1.00 0.00 H new ATOM 0 HA ILE A 43 1.565 -6.630 3.174 1.00 0.00 H new ATOM 0 HB ILE A 43 -0.401 -5.583 1.158 1.00 0.00 H new ATOM 0 HG12 ILE A 43 0.656 -8.359 0.981 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -0.583 -8.068 2.186 1.00 0.00 H new ATOM 0 HG21 ILE A 43 1.362 -6.182 -0.448 1.00 0.00 H new ATOM 0 HG22 ILE A 43 1.908 -4.955 0.720 1.00 0.00 H new ATOM 0 HG23 ILE A 43 2.426 -6.648 0.901 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -1.598 -8.726 0.027 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -2.056 -7.059 0.446 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -0.798 -7.355 -0.777 1.00 0.00 H new ATOM 112 N ASP A 44 0.017 -3.759 3.423 1.00 0.00 N ATOM 113 CA ASP A 44 0.213 -2.351 3.726 1.00 0.00 C ATOM 114 C ASP A 44 1.223 -2.215 4.867 1.00 0.00 C ATOM 115 O ASP A 44 1.947 -1.224 4.945 1.00 0.00 O ATOM 116 CB ASP A 44 -1.095 -1.696 4.172 1.00 0.00 C ATOM 117 CG ASP A 44 -1.226 -0.211 3.827 1.00 0.00 C ATOM 118 OD1 ASP A 44 -1.330 0.083 2.616 1.00 0.00 O ATOM 119 OD2 ASP A 44 -1.218 0.596 4.781 1.00 0.00 O ATOM 0 H ASP A 44 -0.959 -4.048 3.352 1.00 0.00 H new ATOM 0 HA ASP A 44 0.573 -1.859 2.822 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -1.927 -2.234 3.717 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -1.192 -1.813 5.251 1.00 0.00 H new ATOM 124 N ARG A 45 1.240 -3.226 5.724 1.00 0.00 N ATOM 125 CA ARG A 45 2.149 -3.231 6.857 1.00 0.00 C ATOM 126 C ARG A 45 3.541 -3.688 6.418 1.00 0.00 C ATOM 127 O ARG A 45 4.547 -3.251 6.976 1.00 0.00 O ATOM 128 CB ARG A 45 1.642 -4.156 7.966 1.00 0.00 C ATOM 129 CG ARG A 45 0.666 -3.422 8.888 1.00 0.00 C ATOM 130 CD ARG A 45 -0.744 -4.004 8.768 1.00 0.00 C ATOM 131 NE ARG A 45 -1.341 -4.165 10.113 1.00 0.00 N ATOM 132 CZ ARG A 45 -1.063 -5.180 10.942 1.00 0.00 C ATOM 133 NH1 ARG A 45 -0.195 -6.130 10.570 1.00 0.00 N ATOM 134 NH2 ARG A 45 -1.652 -5.245 12.144 1.00 0.00 N ATOM 0 H ARG A 45 0.639 -4.047 5.656 1.00 0.00 H new ATOM 0 HA ARG A 45 2.202 -2.213 7.244 1.00 0.00 H new ATOM 0 HB2 ARG A 45 1.149 -5.023 7.525 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.485 -4.530 8.547 1.00 0.00 H new ATOM 0 HG2 ARG A 45 1.008 -3.498 9.920 1.00 0.00 H new ATOM 0 HG3 ARG A 45 0.649 -2.362 8.635 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -1.367 -3.347 8.161 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -0.707 -4.968 8.260 1.00 0.00 H new ATOM 0 HE ARG A 45 -2.006 -3.459 10.428 1.00 0.00 H new ATOM 0 HH11 ARG A 45 0.254 -6.081 9.656 1.00 0.00 H new ATOM 0 HH12 ARG A 45 0.017 -6.903 11.201 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -2.312 -4.521 12.428 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -1.440 -6.018 12.775 1.00 0.00 H new ATOM 148 N ILE A 46 3.556 -4.563 5.423 1.00 0.00 N ATOM 149 CA ILE A 46 4.808 -5.084 4.903 1.00 0.00 C ATOM 150 C ILE A 46 5.410 -4.072 3.925 1.00 0.00 C ATOM 151 O ILE A 46 6.627 -4.017 3.755 1.00 0.00 O ATOM 152 CB ILE A 46 4.600 -6.474 4.299 1.00 0.00 C ATOM 153 CG1 ILE A 46 3.548 -7.261 5.083 1.00 0.00 C ATOM 154 CG2 ILE A 46 5.926 -7.232 4.199 1.00 0.00 C ATOM 155 CD1 ILE A 46 3.856 -7.246 6.581 1.00 0.00 C ATOM 0 H ILE A 46 2.720 -4.924 4.963 1.00 0.00 H new ATOM 0 HA ILE A 46 5.529 -5.217 5.709 1.00 0.00 H new ATOM 0 HB ILE A 46 4.221 -6.352 3.284 1.00 0.00 H new ATOM 0 HG12 ILE A 46 2.562 -6.832 4.907 1.00 0.00 H new ATOM 0 HG13 ILE A 46 3.517 -8.290 4.725 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.750 -8.217 3.767 1.00 0.00 H new ATOM 0 HG22 ILE A 46 6.616 -6.675 3.565 1.00 0.00 H new ATOM 0 HG23 ILE A 46 6.357 -7.344 5.194 1.00 0.00 H new ATOM 0 HD11 ILE A 46 3.093 -7.812 7.115 1.00 0.00 H new ATOM 0 HD12 ILE A 46 4.832 -7.698 6.756 1.00 0.00 H new ATOM 0 HD13 ILE A 46 3.862 -6.217 6.941 1.00 0.00 H new ATOM 167 N THR A 47 4.530 -3.298 3.309 1.00 0.00 N ATOM 168 CA THR A 47 4.959 -2.292 2.352 1.00 0.00 C ATOM 169 C THR A 47 4.873 -0.896 2.973 1.00 0.00 C ATOM 170 O THR A 47 5.261 0.090 2.348 1.00 0.00 O ATOM 171 CB THR A 47 4.110 -2.448 1.089 1.00 0.00 C ATOM 172 OG1 THR A 47 4.846 -1.750 0.088 1.00 0.00 O ATOM 173 CG2 THR A 47 2.785 -1.687 1.175 1.00 0.00 C ATOM 0 H THR A 47 3.521 -3.347 3.454 1.00 0.00 H new ATOM 0 HA THR A 47 6.005 -2.428 2.077 1.00 0.00 H new ATOM 0 HB THR A 47 3.910 -3.505 0.915 1.00 0.00 H new ATOM 0 HG1 THR A 47 5.196 -0.915 0.462 1.00 0.00 H new ATOM 0 HG21 THR A 47 2.222 -1.832 0.253 1.00 0.00 H new ATOM 0 HG22 THR A 47 2.204 -2.062 2.018 1.00 0.00 H new ATOM 0 HG23 THR A 47 2.984 -0.625 1.316 1.00 0.00 H new ATOM 181 N GLU A 48 4.363 -0.857 4.195 1.00 0.00 N ATOM 182 CA GLU A 48 4.222 0.402 4.907 1.00 0.00 C ATOM 183 C GLU A 48 5.434 1.299 4.645 1.00 0.00 C ATOM 184 O GLU A 48 5.302 2.519 4.565 1.00 0.00 O ATOM 185 CB GLU A 48 4.029 0.165 6.406 1.00 0.00 C ATOM 186 CG GLU A 48 5.342 -0.259 7.068 1.00 0.00 C ATOM 187 CD GLU A 48 5.221 -0.235 8.593 1.00 0.00 C ATOM 188 OE1 GLU A 48 4.277 -0.882 9.097 1.00 0.00 O ATOM 189 OE2 GLU A 48 6.074 0.429 9.220 1.00 0.00 O ATOM 0 H GLU A 48 4.042 -1.677 4.710 1.00 0.00 H new ATOM 0 HA GLU A 48 3.332 0.910 4.535 1.00 0.00 H new ATOM 0 HB2 GLU A 48 3.658 1.075 6.877 1.00 0.00 H new ATOM 0 HB3 GLU A 48 3.274 -0.605 6.562 1.00 0.00 H new ATOM 0 HG2 GLU A 48 5.613 -1.262 6.737 1.00 0.00 H new ATOM 0 HG3 GLU A 48 6.144 0.408 6.753 1.00 0.00 H new ATOM 196 N ARG A 49 6.587 0.659 4.519 1.00 0.00 N ATOM 197 CA ARG A 49 7.821 1.384 4.268 1.00 0.00 C ATOM 198 C ARG A 49 7.620 2.400 3.141 1.00 0.00 C ATOM 199 O ARG A 49 8.341 3.393 3.061 1.00 0.00 O ATOM 200 CB ARG A 49 8.954 0.428 3.887 1.00 0.00 C ATOM 201 CG ARG A 49 8.652 -0.281 2.565 1.00 0.00 C ATOM 202 CD ARG A 49 9.679 0.094 1.495 1.00 0.00 C ATOM 203 NE ARG A 49 10.811 -0.859 1.525 1.00 0.00 N ATOM 204 CZ ARG A 49 11.842 -0.827 0.670 1.00 0.00 C ATOM 205 NH1 ARG A 49 11.890 0.109 -0.288 1.00 0.00 N ATOM 206 NH2 ARG A 49 12.825 -1.732 0.772 1.00 0.00 N ATOM 0 H ARG A 49 6.693 -0.353 4.586 1.00 0.00 H new ATOM 0 HA ARG A 49 8.093 1.904 5.187 1.00 0.00 H new ATOM 0 HB2 ARG A 49 9.889 0.982 3.801 1.00 0.00 H new ATOM 0 HB3 ARG A 49 9.092 -0.311 4.677 1.00 0.00 H new ATOM 0 HG2 ARG A 49 8.658 -1.360 2.717 1.00 0.00 H new ATOM 0 HG3 ARG A 49 7.652 -0.013 2.224 1.00 0.00 H new ATOM 0 HD2 ARG A 49 9.211 0.085 0.511 1.00 0.00 H new ATOM 0 HD3 ARG A 49 10.041 1.108 1.666 1.00 0.00 H new ATOM 0 HE ARG A 49 10.806 -1.585 2.241 1.00 0.00 H new ATOM 0 HH11 ARG A 49 11.141 0.797 -0.366 1.00 0.00 H new ATOM 0 HH12 ARG A 49 12.675 0.133 -0.939 1.00 0.00 H new ATOM 0 HH21 ARG A 49 12.788 -2.445 1.500 1.00 0.00 H new ATOM 0 HH22 ARG A 49 13.610 -1.708 0.121 1.00 0.00 H new ATOM 220 N ALA A 50 6.637 2.116 2.300 1.00 0.00 N ATOM 221 CA ALA A 50 6.332 2.992 1.182 1.00 0.00 C ATOM 222 C ALA A 50 5.581 4.223 1.694 1.00 0.00 C ATOM 223 O ALA A 50 6.120 5.328 1.692 1.00 0.00 O ATOM 224 CB ALA A 50 5.536 2.219 0.129 1.00 0.00 C ATOM 0 H ALA A 50 6.041 1.291 2.370 1.00 0.00 H new ATOM 0 HA ALA A 50 7.249 3.340 0.706 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.307 2.877 -0.710 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.125 1.373 -0.224 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.607 1.856 0.569 1.00 0.00 H new ATOM 230 N GLU A 51 4.349 3.989 2.121 1.00 0.00 N ATOM 231 CA GLU A 51 3.518 5.064 2.634 1.00 0.00 C ATOM 232 C GLU A 51 4.185 5.717 3.847 1.00 0.00 C ATOM 233 O GLU A 51 3.791 6.804 4.267 1.00 0.00 O ATOM 234 CB GLU A 51 2.119 4.556 2.986 1.00 0.00 C ATOM 235 CG GLU A 51 2.194 3.278 3.823 1.00 0.00 C ATOM 236 CD GLU A 51 1.570 2.096 3.076 1.00 0.00 C ATOM 237 OE1 GLU A 51 1.788 2.023 1.847 1.00 0.00 O ATOM 238 OE2 GLU A 51 0.891 1.293 3.751 1.00 0.00 O ATOM 0 H GLU A 51 3.906 3.070 2.122 1.00 0.00 H new ATOM 0 HA GLU A 51 3.409 5.817 1.853 1.00 0.00 H new ATOM 0 HB2 GLU A 51 1.577 5.325 3.537 1.00 0.00 H new ATOM 0 HB3 GLU A 51 1.557 4.364 2.072 1.00 0.00 H new ATOM 0 HG2 GLU A 51 3.234 3.055 4.060 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.676 3.428 4.770 1.00 0.00 H new ATOM 245 N ASP A 52 5.185 5.026 4.376 1.00 0.00 N ATOM 246 CA ASP A 52 5.910 5.525 5.531 1.00 0.00 C ATOM 247 C ASP A 52 6.709 6.767 5.130 1.00 0.00 C ATOM 248 O ASP A 52 7.266 7.454 5.984 1.00 0.00 O ATOM 249 CB ASP A 52 6.894 4.479 6.058 1.00 0.00 C ATOM 250 CG ASP A 52 6.501 3.832 7.387 1.00 0.00 C ATOM 251 OD1 ASP A 52 5.343 3.369 7.472 1.00 0.00 O ATOM 252 OD2 ASP A 52 7.367 3.815 8.288 1.00 0.00 O ATOM 0 H ASP A 52 5.509 4.125 4.025 1.00 0.00 H new ATOM 0 HA ASP A 52 5.183 5.760 6.309 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.004 3.695 5.308 1.00 0.00 H new ATOM 0 HB3 ASP A 52 7.871 4.948 6.174 1.00 0.00 H new ATOM 257 N SER A 53 6.741 7.016 3.829 1.00 0.00 N ATOM 258 CA SER A 53 7.462 8.162 3.304 1.00 0.00 C ATOM 259 C SER A 53 6.801 8.650 2.013 1.00 0.00 C ATOM 260 O SER A 53 6.596 9.850 1.832 1.00 0.00 O ATOM 261 CB SER A 53 8.932 7.819 3.050 1.00 0.00 C ATOM 262 OG SER A 53 9.667 7.689 4.264 1.00 0.00 O ATOM 0 H SER A 53 6.279 6.443 3.123 1.00 0.00 H new ATOM 0 HA SER A 53 7.425 8.958 4.047 1.00 0.00 H new ATOM 0 HB2 SER A 53 8.995 6.888 2.487 1.00 0.00 H new ATOM 0 HB3 SER A 53 9.384 8.596 2.434 1.00 0.00 H new ATOM 0 HG SER A 53 9.052 7.739 5.026 1.00 0.00 H new ATOM 268 N GLY A 54 6.485 7.696 1.150 1.00 0.00 N ATOM 269 CA GLY A 54 5.851 8.014 -0.118 1.00 0.00 C ATOM 270 C GLY A 54 5.934 6.831 -1.085 1.00 0.00 C ATOM 271 O GLY A 54 6.894 6.712 -1.845 1.00 0.00 O ATOM 0 H GLY A 54 6.656 6.702 1.304 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.807 8.279 0.050 1.00 0.00 H new ATOM 0 HA3 GLY A 54 6.333 8.885 -0.561 1.00 0.00 H new ATOM 275 N ASN A 55 4.916 5.986 -1.024 1.00 0.00 N ATOM 276 CA ASN A 55 4.861 4.816 -1.884 1.00 0.00 C ATOM 277 C ASN A 55 5.398 5.182 -3.270 1.00 0.00 C ATOM 278 O ASN A 55 5.978 4.342 -3.956 1.00 0.00 O ATOM 279 CB ASN A 55 3.423 4.321 -2.050 1.00 0.00 C ATOM 280 CG ASN A 55 3.337 3.241 -3.131 1.00 0.00 C ATOM 281 OD1 ASN A 55 4.292 2.540 -3.422 1.00 0.00 O ATOM 282 ND2 ASN A 55 2.142 3.146 -3.706 1.00 0.00 N ATOM 0 H ASN A 55 4.122 6.088 -0.392 1.00 0.00 H new ATOM 0 HA ASN A 55 5.461 4.031 -1.424 1.00 0.00 H new ATOM 0 HB2 ASN A 55 3.060 3.922 -1.103 1.00 0.00 H new ATOM 0 HB3 ASN A 55 2.775 5.157 -2.313 1.00 0.00 H new ATOM 0 HD21 ASN A 55 1.982 2.455 -4.439 1.00 0.00 H new ATOM 0 HD22 ASN A 55 1.385 3.765 -3.414 1.00 0.00 H new ATOM 289 N GLU A 56 5.187 6.437 -3.639 1.00 0.00 N ATOM 290 CA GLU A 56 5.642 6.924 -4.930 1.00 0.00 C ATOM 291 C GLU A 56 7.112 7.341 -4.851 1.00 0.00 C ATOM 292 O GLU A 56 7.482 8.416 -5.321 1.00 0.00 O ATOM 293 CB GLU A 56 4.769 8.082 -5.418 1.00 0.00 C ATOM 294 CG GLU A 56 3.298 7.841 -5.076 1.00 0.00 C ATOM 295 CD GLU A 56 2.389 8.270 -6.230 1.00 0.00 C ATOM 296 OE1 GLU A 56 2.640 9.369 -6.771 1.00 0.00 O ATOM 297 OE2 GLU A 56 1.465 7.490 -6.544 1.00 0.00 O ATOM 0 H GLU A 56 4.707 7.131 -3.066 1.00 0.00 H new ATOM 0 HA GLU A 56 5.552 6.115 -5.654 1.00 0.00 H new ATOM 0 HB2 GLU A 56 5.105 9.013 -4.961 1.00 0.00 H new ATOM 0 HB3 GLU A 56 4.881 8.198 -6.496 1.00 0.00 H new ATOM 0 HG2 GLU A 56 3.140 6.785 -4.857 1.00 0.00 H new ATOM 0 HG3 GLU A 56 3.035 8.396 -4.175 1.00 0.00 H new ATOM 304 N SER A 57 7.911 6.468 -4.254 1.00 0.00 N ATOM 305 CA SER A 57 9.332 6.732 -4.108 1.00 0.00 C ATOM 306 C SER A 57 10.138 5.495 -4.508 1.00 0.00 C ATOM 307 O SER A 57 11.149 5.606 -5.199 1.00 0.00 O ATOM 308 CB SER A 57 9.671 7.146 -2.674 1.00 0.00 C ATOM 309 OG SER A 57 10.820 7.987 -2.618 1.00 0.00 O ATOM 0 H SER A 57 7.601 5.577 -3.866 1.00 0.00 H new ATOM 0 HA SER A 57 9.596 7.558 -4.768 1.00 0.00 H new ATOM 0 HB2 SER A 57 8.819 7.666 -2.236 1.00 0.00 H new ATOM 0 HB3 SER A 57 9.844 6.255 -2.071 1.00 0.00 H new ATOM 0 HG SER A 57 11.002 8.230 -1.686 1.00 0.00 H new ATOM 315 N GLU A 58 9.660 4.345 -4.056 1.00 0.00 N ATOM 316 CA GLU A 58 10.323 3.088 -4.359 1.00 0.00 C ATOM 317 C GLU A 58 9.301 1.952 -4.427 1.00 0.00 C ATOM 318 O GLU A 58 9.611 0.812 -4.083 1.00 0.00 O ATOM 319 CB GLU A 58 11.415 2.783 -3.331 1.00 0.00 C ATOM 320 CG GLU A 58 12.807 2.983 -3.934 1.00 0.00 C ATOM 321 CD GLU A 58 13.836 3.296 -2.846 1.00 0.00 C ATOM 322 OE1 GLU A 58 13.820 2.575 -1.825 1.00 0.00 O ATOM 323 OE2 GLU A 58 14.615 4.251 -3.058 1.00 0.00 O ATOM 0 H GLU A 58 8.821 4.257 -3.482 1.00 0.00 H new ATOM 0 HA GLU A 58 10.802 3.178 -5.334 1.00 0.00 H new ATOM 0 HB2 GLU A 58 11.294 3.432 -2.463 1.00 0.00 H new ATOM 0 HB3 GLU A 58 11.311 1.757 -2.979 1.00 0.00 H new ATOM 0 HG2 GLU A 58 13.106 2.085 -4.474 1.00 0.00 H new ATOM 0 HG3 GLU A 58 12.780 3.797 -4.659 1.00 0.00 H new ATOM 330 N GLY A 59 8.104 2.301 -4.874 1.00 0.00 N ATOM 331 CA GLY A 59 7.035 1.324 -4.992 1.00 0.00 C ATOM 332 C GLY A 59 7.587 -0.049 -5.381 1.00 0.00 C ATOM 333 O GLY A 59 7.939 -0.848 -4.514 1.00 0.00 O ATOM 0 H GLY A 59 7.851 3.247 -5.159 1.00 0.00 H new ATOM 0 HA2 GLY A 59 6.499 1.250 -4.046 1.00 0.00 H new ATOM 0 HA3 GLY A 59 6.315 1.656 -5.740 1.00 0.00 H new ATOM 337 N ASP A 60 7.645 -0.281 -6.684 1.00 0.00 N ATOM 338 CA ASP A 60 8.148 -1.543 -7.197 1.00 0.00 C ATOM 339 C ASP A 60 7.328 -2.692 -6.607 1.00 0.00 C ATOM 340 O ASP A 60 7.881 -3.722 -6.225 1.00 0.00 O ATOM 341 CB ASP A 60 9.611 -1.755 -6.802 1.00 0.00 C ATOM 342 CG ASP A 60 10.564 -0.636 -7.227 1.00 0.00 C ATOM 343 OD1 ASP A 60 10.286 -0.023 -8.281 1.00 0.00 O ATOM 344 OD2 ASP A 60 11.550 -0.419 -6.490 1.00 0.00 O ATOM 0 H ASP A 60 7.352 0.384 -7.400 1.00 0.00 H new ATOM 0 HA ASP A 60 8.068 -1.521 -8.284 1.00 0.00 H new ATOM 0 HB2 ASP A 60 9.667 -1.868 -5.719 1.00 0.00 H new ATOM 0 HB3 ASP A 60 9.957 -2.692 -7.238 1.00 0.00 H new ATOM 349 N GLN A 61 6.022 -2.477 -6.552 1.00 0.00 N ATOM 350 CA GLN A 61 5.120 -3.482 -6.015 1.00 0.00 C ATOM 351 C GLN A 61 3.671 -2.999 -6.108 1.00 0.00 C ATOM 352 O GLN A 61 2.797 -3.730 -6.570 1.00 0.00 O ATOM 353 CB GLN A 61 5.489 -3.835 -4.573 1.00 0.00 C ATOM 354 CG GLN A 61 4.477 -4.813 -3.972 1.00 0.00 C ATOM 355 CD GLN A 61 5.086 -6.209 -3.822 1.00 0.00 C ATOM 356 OE1 GLN A 61 5.595 -6.584 -2.779 1.00 0.00 O ATOM 357 NE2 GLN A 61 5.005 -6.955 -4.921 1.00 0.00 N ATOM 0 H GLN A 61 5.567 -1.622 -6.870 1.00 0.00 H new ATOM 0 HA GLN A 61 5.219 -4.388 -6.613 1.00 0.00 H new ATOM 0 HB2 GLN A 61 6.486 -4.275 -4.546 1.00 0.00 H new ATOM 0 HB3 GLN A 61 5.525 -2.927 -3.970 1.00 0.00 H new ATOM 0 HG2 GLN A 61 4.148 -4.449 -2.998 1.00 0.00 H new ATOM 0 HG3 GLN A 61 3.593 -4.864 -4.608 1.00 0.00 H new ATOM 0 HE21 GLN A 61 4.566 -6.579 -5.761 1.00 0.00 H new ATOM 0 HE22 GLN A 61 5.382 -7.903 -4.923 1.00 0.00 H new ATOM 366 N GLU A 62 3.462 -1.769 -5.660 1.00 0.00 N ATOM 367 CA GLU A 62 2.134 -1.180 -5.687 1.00 0.00 C ATOM 368 C GLU A 62 1.517 -1.323 -7.080 1.00 0.00 C ATOM 369 O GLU A 62 0.296 -1.309 -7.226 1.00 0.00 O ATOM 370 CB GLU A 62 2.177 0.287 -5.254 1.00 0.00 C ATOM 371 CG GLU A 62 3.281 1.045 -5.994 1.00 0.00 C ATOM 372 CD GLU A 62 2.733 2.319 -6.640 1.00 0.00 C ATOM 373 OE1 GLU A 62 1.566 2.273 -7.085 1.00 0.00 O ATOM 374 OE2 GLU A 62 3.494 3.311 -6.674 1.00 0.00 O ATOM 0 H GLU A 62 4.189 -1.165 -5.277 1.00 0.00 H new ATOM 0 HA GLU A 62 1.505 -1.717 -4.977 1.00 0.00 H new ATOM 0 HB2 GLU A 62 1.213 0.757 -5.451 1.00 0.00 H new ATOM 0 HB3 GLU A 62 2.347 0.348 -4.179 1.00 0.00 H new ATOM 0 HG2 GLU A 62 4.081 1.301 -5.299 1.00 0.00 H new ATOM 0 HG3 GLU A 62 3.717 0.403 -6.760 1.00 0.00 H new ATOM 381 N GLU A 63 2.390 -1.457 -8.067 1.00 0.00 N ATOM 382 CA GLU A 63 1.947 -1.602 -9.443 1.00 0.00 C ATOM 383 C GLU A 63 0.882 -2.697 -9.545 1.00 0.00 C ATOM 384 O GLU A 63 -0.057 -2.582 -10.331 1.00 0.00 O ATOM 385 CB GLU A 63 3.127 -1.897 -10.372 1.00 0.00 C ATOM 386 CG GLU A 63 4.027 -2.986 -9.785 1.00 0.00 C ATOM 387 CD GLU A 63 5.492 -2.546 -9.787 1.00 0.00 C ATOM 388 OE1 GLU A 63 5.776 -1.515 -9.141 1.00 0.00 O ATOM 389 OE2 GLU A 63 6.296 -3.251 -10.435 1.00 0.00 O ATOM 0 H GLU A 63 3.402 -1.468 -7.941 1.00 0.00 H new ATOM 0 HA GLU A 63 1.503 -0.659 -9.762 1.00 0.00 H new ATOM 0 HB2 GLU A 63 2.757 -2.213 -11.347 1.00 0.00 H new ATOM 0 HB3 GLU A 63 3.706 -0.987 -10.530 1.00 0.00 H new ATOM 0 HG2 GLU A 63 3.713 -3.212 -8.766 1.00 0.00 H new ATOM 0 HG3 GLU A 63 3.918 -3.904 -10.363 1.00 0.00 H new ATOM 396 N LEU A 64 1.065 -3.732 -8.739 1.00 0.00 N ATOM 397 CA LEU A 64 0.132 -4.846 -8.729 1.00 0.00 C ATOM 398 C LEU A 64 -0.327 -5.108 -7.293 1.00 0.00 C ATOM 399 O LEU A 64 -1.081 -6.045 -7.040 1.00 0.00 O ATOM 400 CB LEU A 64 0.751 -6.069 -9.409 1.00 0.00 C ATOM 401 CG LEU A 64 1.925 -6.722 -8.677 1.00 0.00 C ATOM 402 CD1 LEU A 64 1.460 -7.931 -7.863 1.00 0.00 C ATOM 403 CD2 LEU A 64 3.047 -7.084 -9.653 1.00 0.00 C ATOM 0 H LEU A 64 1.845 -3.823 -8.088 1.00 0.00 H new ATOM 0 HA LEU A 64 -0.758 -4.603 -9.310 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -0.029 -6.818 -9.544 1.00 0.00 H new ATOM 0 HB3 LEU A 64 1.087 -5.776 -10.404 1.00 0.00 H new ATOM 0 HG LEU A 64 2.333 -5.998 -7.972 1.00 0.00 H new ATOM 0 HD11 LEU A 64 2.314 -8.376 -7.353 1.00 0.00 H new ATOM 0 HD12 LEU A 64 0.723 -7.612 -7.126 1.00 0.00 H new ATOM 0 HD13 LEU A 64 1.011 -8.667 -8.529 1.00 0.00 H new ATOM 0 HD21 LEU A 64 3.869 -7.547 -9.107 1.00 0.00 H new ATOM 0 HD22 LEU A 64 2.669 -7.783 -10.399 1.00 0.00 H new ATOM 0 HD23 LEU A 64 3.403 -6.181 -10.149 1.00 0.00 H new ATOM 415 N SER A 65 0.148 -4.262 -6.391 1.00 0.00 N ATOM 416 CA SER A 65 -0.205 -4.389 -4.987 1.00 0.00 C ATOM 417 C SER A 65 -1.240 -3.328 -4.609 1.00 0.00 C ATOM 418 O SER A 65 -2.191 -3.614 -3.882 1.00 0.00 O ATOM 419 CB SER A 65 1.032 -4.266 -4.095 1.00 0.00 C ATOM 420 OG SER A 65 1.555 -5.540 -3.729 1.00 0.00 O ATOM 0 H SER A 65 0.774 -3.486 -6.605 1.00 0.00 H new ATOM 0 HA SER A 65 -0.635 -5.378 -4.831 1.00 0.00 H new ATOM 0 HB2 SER A 65 1.800 -3.695 -4.617 1.00 0.00 H new ATOM 0 HB3 SER A 65 0.776 -3.707 -3.195 1.00 0.00 H new ATOM 0 HG SER A 65 1.986 -5.477 -2.851 1.00 0.00 H new ATOM 426 N ALA A 66 -1.020 -2.125 -5.118 1.00 0.00 N ATOM 427 CA ALA A 66 -1.922 -1.019 -4.843 1.00 0.00 C ATOM 428 C ALA A 66 -3.157 -1.139 -5.738 1.00 0.00 C ATOM 429 O ALA A 66 -4.050 -0.295 -5.686 1.00 0.00 O ATOM 430 CB ALA A 66 -1.183 0.305 -5.044 1.00 0.00 C ATOM 0 H ALA A 66 -0.230 -1.892 -5.720 1.00 0.00 H new ATOM 0 HA ALA A 66 -2.261 -1.049 -3.808 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -1.860 1.134 -4.838 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -0.332 0.353 -4.365 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -0.830 0.372 -6.073 1.00 0.00 H new ATOM 436 N LEU A 67 -3.168 -2.195 -6.538 1.00 0.00 N ATOM 437 CA LEU A 67 -4.279 -2.437 -7.443 1.00 0.00 C ATOM 438 C LEU A 67 -5.042 -3.682 -6.987 1.00 0.00 C ATOM 439 O LEU A 67 -6.260 -3.642 -6.820 1.00 0.00 O ATOM 440 CB LEU A 67 -3.785 -2.513 -8.889 1.00 0.00 C ATOM 441 CG LEU A 67 -4.313 -1.433 -9.836 1.00 0.00 C ATOM 442 CD1 LEU A 67 -5.841 -1.458 -9.899 1.00 0.00 C ATOM 443 CD2 LEU A 67 -3.777 -0.054 -9.447 1.00 0.00 C ATOM 0 H LEU A 67 -2.425 -2.893 -6.578 1.00 0.00 H new ATOM 0 HA LEU A 67 -4.982 -1.605 -7.414 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -2.696 -2.462 -8.883 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.057 -3.488 -9.294 1.00 0.00 H new ATOM 0 HG LEU A 67 -3.947 -1.649 -10.840 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -6.190 -0.681 -10.579 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -6.174 -2.431 -10.259 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -6.249 -1.280 -8.904 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -4.167 0.696 -10.136 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -4.093 0.186 -8.432 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -2.688 -0.060 -9.496 1.00 0.00 H new ATOM 455 N VAL A 68 -4.293 -4.759 -6.799 1.00 0.00 N ATOM 456 CA VAL A 68 -4.884 -6.014 -6.365 1.00 0.00 C ATOM 457 C VAL A 68 -5.439 -5.849 -4.949 1.00 0.00 C ATOM 458 O VAL A 68 -6.296 -6.620 -4.521 1.00 0.00 O ATOM 459 CB VAL A 68 -3.856 -7.142 -6.477 1.00 0.00 C ATOM 460 CG1 VAL A 68 -2.845 -7.078 -5.331 1.00 0.00 C ATOM 461 CG2 VAL A 68 -4.544 -8.508 -6.525 1.00 0.00 C ATOM 0 H VAL A 68 -3.283 -4.789 -6.939 1.00 0.00 H new ATOM 0 HA VAL A 68 -5.719 -6.287 -7.011 1.00 0.00 H new ATOM 0 HB VAL A 68 -3.312 -7.008 -7.412 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -2.126 -7.891 -5.434 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -2.320 -6.123 -5.362 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -3.367 -7.175 -4.379 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -3.791 -9.292 -6.605 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -5.126 -8.655 -5.615 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -5.206 -8.552 -7.390 1.00 0.00 H new ATOM 471 N GLU A 69 -4.927 -4.839 -4.261 1.00 0.00 N ATOM 472 CA GLU A 69 -5.361 -4.563 -2.902 1.00 0.00 C ATOM 473 C GLU A 69 -6.017 -3.183 -2.824 1.00 0.00 C ATOM 474 O GLU A 69 -7.234 -3.077 -2.686 1.00 0.00 O ATOM 475 CB GLU A 69 -4.193 -4.672 -1.921 1.00 0.00 C ATOM 476 CG GLU A 69 -3.260 -5.823 -2.303 1.00 0.00 C ATOM 477 CD GLU A 69 -3.944 -7.175 -2.093 1.00 0.00 C ATOM 478 OE1 GLU A 69 -5.122 -7.157 -1.676 1.00 0.00 O ATOM 479 OE2 GLU A 69 -3.272 -8.197 -2.353 1.00 0.00 O ATOM 0 H GLU A 69 -4.216 -4.202 -4.619 1.00 0.00 H new ATOM 0 HA GLU A 69 -6.101 -5.311 -2.618 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -3.635 -3.736 -1.909 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -4.575 -4.828 -0.912 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -2.959 -5.721 -3.346 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -2.351 -5.774 -1.703 1.00 0.00 H new ATOM 486 N ARG A 70 -5.180 -2.160 -2.915 1.00 0.00 N ATOM 487 CA ARG A 70 -5.663 -0.791 -2.857 1.00 0.00 C ATOM 488 C ARG A 70 -6.413 -0.437 -4.143 1.00 0.00 C ATOM 489 O ARG A 70 -6.691 -1.310 -4.963 1.00 0.00 O ATOM 490 CB ARG A 70 -4.507 0.193 -2.661 1.00 0.00 C ATOM 491 CG ARG A 70 -3.670 -0.181 -1.437 1.00 0.00 C ATOM 492 CD ARG A 70 -4.496 -0.070 -0.153 1.00 0.00 C ATOM 493 NE ARG A 70 -3.679 0.534 0.923 1.00 0.00 N ATOM 494 CZ ARG A 70 -4.174 0.957 2.094 1.00 0.00 C ATOM 495 NH1 ARG A 70 -5.485 0.846 2.347 1.00 0.00 N ATOM 496 NH2 ARG A 70 -3.358 1.492 3.012 1.00 0.00 N ATOM 0 H ARG A 70 -4.170 -2.252 -3.028 1.00 0.00 H new ATOM 0 HA ARG A 70 -6.339 -0.714 -2.006 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -3.876 0.199 -3.549 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -4.900 1.203 -2.542 1.00 0.00 H new ATOM 0 HG2 ARG A 70 -3.295 -1.199 -1.546 1.00 0.00 H new ATOM 0 HG3 ARG A 70 -2.801 0.474 -1.372 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -5.383 0.538 -0.333 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -4.843 -1.057 0.153 1.00 0.00 H new ATOM 0 HE ARG A 70 -2.677 0.635 0.763 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -6.107 0.439 1.648 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -5.861 1.168 3.239 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -2.360 1.577 2.819 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -3.735 1.814 3.903 1.00 0.00 H new ATOM 510 N GLY A 71 -6.719 0.845 -4.277 1.00 0.00 N ATOM 511 CA GLY A 71 -7.431 1.325 -5.449 1.00 0.00 C ATOM 512 C GLY A 71 -7.408 2.853 -5.518 1.00 0.00 C ATOM 513 O GLY A 71 -7.255 3.428 -6.594 1.00 0.00 O ATOM 0 H GLY A 71 -6.487 1.566 -3.594 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -6.978 0.910 -6.349 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -8.463 0.974 -5.421 1.00 0.00 H new ATOM 517 N HIS A 72 -7.562 3.468 -4.354 1.00 0.00 N ATOM 518 CA HIS A 72 -7.560 4.919 -4.268 1.00 0.00 C ATOM 519 C HIS A 72 -6.185 5.455 -4.670 1.00 0.00 C ATOM 520 O HIS A 72 -6.060 6.608 -5.081 1.00 0.00 O ATOM 521 CB HIS A 72 -7.993 5.381 -2.875 1.00 0.00 C ATOM 522 CG HIS A 72 -7.556 4.461 -1.760 1.00 0.00 C ATOM 523 ND1 HIS A 72 -8.351 4.186 -0.661 1.00 0.00 N ATOM 524 CD2 HIS A 72 -6.402 3.756 -1.586 1.00 0.00 C ATOM 525 CE1 HIS A 72 -7.694 3.353 0.133 1.00 0.00 C ATOM 526 NE2 HIS A 72 -6.486 3.088 -0.442 1.00 0.00 N ATOM 0 H HIS A 72 -7.689 2.988 -3.463 1.00 0.00 H new ATOM 0 HA HIS A 72 -8.289 5.329 -4.966 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -7.588 6.376 -2.691 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -9.079 5.470 -2.854 1.00 0.00 H new ATOM 0 HD1 HIS A 72 -9.284 4.561 -0.491 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -5.562 3.743 -2.264 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -8.052 2.954 1.071 1.00 0.00 H new ATOM 534 N LEU A 73 -5.187 4.593 -4.538 1.00 0.00 N ATOM 535 CA LEU A 73 -3.826 4.966 -4.883 1.00 0.00 C ATOM 536 C LEU A 73 -3.355 6.082 -3.949 1.00 0.00 C ATOM 537 O LEU A 73 -2.677 7.013 -4.381 1.00 0.00 O ATOM 538 CB LEU A 73 -3.728 5.323 -6.367 1.00 0.00 C ATOM 539 CG LEU A 73 -4.692 4.588 -7.300 1.00 0.00 C ATOM 540 CD1 LEU A 73 -4.439 4.966 -8.760 1.00 0.00 C ATOM 541 CD2 LEU A 73 -4.623 3.076 -7.079 1.00 0.00 C ATOM 0 H LEU A 73 -5.294 3.638 -4.197 1.00 0.00 H new ATOM 0 HA LEU A 73 -3.151 4.122 -4.737 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -3.897 6.395 -6.474 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -2.709 5.126 -6.701 1.00 0.00 H new ATOM 0 HG LEU A 73 -5.707 4.903 -7.058 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -5.138 4.429 -9.401 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -4.580 6.039 -8.888 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -3.418 4.699 -9.033 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -5.318 2.577 -7.755 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -3.610 2.725 -7.277 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -4.892 2.846 -6.048 1.00 0.00 H new ATOM 553 N ALA A 74 -3.734 5.953 -2.686 1.00 0.00 N ATOM 554 CA ALA A 74 -3.360 6.940 -1.687 1.00 0.00 C ATOM 555 C ALA A 74 -2.882 6.223 -0.423 1.00 0.00 C ATOM 556 O ALA A 74 -3.494 6.350 0.636 1.00 0.00 O ATOM 557 CB ALA A 74 -4.545 7.869 -1.418 1.00 0.00 C ATOM 0 H ALA A 74 -4.297 5.180 -2.331 1.00 0.00 H new ATOM 0 HA ALA A 74 -2.537 7.558 -2.047 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -4.264 8.609 -0.669 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -4.827 8.376 -2.341 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -5.390 7.285 -1.052 1.00 0.00 H new ATOM 563 N PRO A 75 -1.763 5.466 -0.580 1.00 0.00 N ATOM 564 CA PRO A 75 -1.195 4.729 0.536 1.00 0.00 C ATOM 565 C PRO A 75 -0.466 5.668 1.500 1.00 0.00 C ATOM 566 O PRO A 75 -0.569 5.518 2.716 1.00 0.00 O ATOM 567 CB PRO A 75 -0.275 3.700 -0.099 1.00 0.00 C ATOM 568 CG PRO A 75 -0.003 4.197 -1.510 1.00 0.00 C ATOM 569 CD PRO A 75 -1.011 5.292 -1.820 1.00 0.00 C ATOM 0 HA PRO A 75 -1.954 4.242 1.147 1.00 0.00 H new ATOM 0 HB2 PRO A 75 0.652 3.603 0.466 1.00 0.00 H new ATOM 0 HB3 PRO A 75 -0.743 2.716 -0.115 1.00 0.00 H new ATOM 0 HG2 PRO A 75 1.014 4.580 -1.590 1.00 0.00 H new ATOM 0 HG3 PRO A 75 -0.093 3.381 -2.227 1.00 0.00 H new ATOM 0 HD2 PRO A 75 -0.514 6.216 -2.114 1.00 0.00 H new ATOM 0 HD3 PRO A 75 -1.666 5.006 -2.643 1.00 0.00 H new ATOM 577 N TRP A 76 0.254 6.617 0.919 1.00 0.00 N ATOM 578 CA TRP A 76 0.999 7.581 1.711 1.00 0.00 C ATOM 579 C TRP A 76 0.003 8.586 2.293 1.00 0.00 C ATOM 580 O TRP A 76 0.196 9.086 3.400 1.00 0.00 O ATOM 581 CB TRP A 76 2.098 8.243 0.877 1.00 0.00 C ATOM 582 CG TRP A 76 1.573 9.192 -0.203 1.00 0.00 C ATOM 583 CD1 TRP A 76 1.325 10.505 -0.097 1.00 0.00 C ATOM 584 CD2 TRP A 76 1.241 8.846 -1.564 1.00 0.00 C ATOM 585 NE1 TRP A 76 0.858 11.028 -1.286 1.00 0.00 N ATOM 586 CE2 TRP A 76 0.806 9.988 -2.206 1.00 0.00 C ATOM 587 CE3 TRP A 76 1.306 7.610 -2.230 1.00 0.00 C ATOM 588 CZ2 TRP A 76 0.402 10.007 -3.546 1.00 0.00 C ATOM 589 CZ3 TRP A 76 0.898 7.646 -3.569 1.00 0.00 C ATOM 590 CH2 TRP A 76 0.458 8.786 -4.230 1.00 0.00 C ATOM 0 H TRP A 76 0.337 6.739 -0.090 1.00 0.00 H new ATOM 0 HA TRP A 76 1.516 7.087 2.534 1.00 0.00 H new ATOM 0 HB2 TRP A 76 2.761 8.797 1.542 1.00 0.00 H new ATOM 0 HB3 TRP A 76 2.698 7.466 0.403 1.00 0.00 H new ATOM 0 HD1 TRP A 76 1.472 11.081 0.805 1.00 0.00 H new ATOM 0 HE1 TRP A 76 0.599 11.999 -1.458 1.00 0.00 H new ATOM 0 HE3 TRP A 76 1.644 6.705 -1.747 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 0.065 10.914 -4.026 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 0.927 6.722 -4.127 1.00 0.00 H new ATOM 0 HH2 TRP A 76 0.160 8.731 -5.267 1.00 0.00 H new ATOM 601 N ASP A 77 -1.040 8.852 1.521 1.00 0.00 N ATOM 602 CA ASP A 77 -2.067 9.788 1.947 1.00 0.00 C ATOM 603 C ASP A 77 -3.377 9.032 2.177 1.00 0.00 C ATOM 604 O ASP A 77 -4.432 9.454 1.706 1.00 0.00 O ATOM 605 CB ASP A 77 -2.317 10.854 0.878 1.00 0.00 C ATOM 606 CG ASP A 77 -2.665 12.242 1.419 1.00 0.00 C ATOM 607 OD1 ASP A 77 -1.867 12.749 2.236 1.00 0.00 O ATOM 608 OD2 ASP A 77 -3.722 12.765 1.003 1.00 0.00 O ATOM 0 H ASP A 77 -1.196 8.436 0.603 1.00 0.00 H new ATOM 0 HA ASP A 77 -1.726 10.269 2.864 1.00 0.00 H new ATOM 0 HB2 ASP A 77 -1.428 10.936 0.253 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -3.129 10.517 0.234 1.00 0.00 H new ATOM 613 N VAL A 78 -3.266 7.927 2.900 1.00 0.00 N ATOM 614 CA VAL A 78 -4.429 7.109 3.198 1.00 0.00 C ATOM 615 C VAL A 78 -5.422 7.923 4.030 1.00 0.00 C ATOM 616 O VAL A 78 -6.630 7.841 3.817 1.00 0.00 O ATOM 617 CB VAL A 78 -3.994 5.813 3.886 1.00 0.00 C ATOM 618 CG1 VAL A 78 -4.426 5.800 5.354 1.00 0.00 C ATOM 619 CG2 VAL A 78 -4.537 4.590 3.145 1.00 0.00 C ATOM 0 H VAL A 78 -2.389 7.579 3.288 1.00 0.00 H new ATOM 0 HA VAL A 78 -4.937 6.819 2.278 1.00 0.00 H new ATOM 0 HB VAL A 78 -2.905 5.767 3.856 1.00 0.00 H new ATOM 0 HG11 VAL A 78 -4.105 4.868 5.820 1.00 0.00 H new ATOM 0 HG12 VAL A 78 -3.970 6.642 5.875 1.00 0.00 H new ATOM 0 HG13 VAL A 78 -5.511 5.880 5.415 1.00 0.00 H new ATOM 0 HG21 VAL A 78 -4.213 3.682 3.655 1.00 0.00 H new ATOM 0 HG22 VAL A 78 -5.626 4.628 3.129 1.00 0.00 H new ATOM 0 HG23 VAL A 78 -4.159 4.587 2.123 1.00 0.00 H new ATOM 629 N ASP A 79 -4.874 8.691 4.961 1.00 0.00 N ATOM 630 CA ASP A 79 -5.696 9.520 5.826 1.00 0.00 C ATOM 631 C ASP A 79 -6.950 8.742 6.230 1.00 0.00 C ATOM 632 O ASP A 79 -8.069 9.194 5.993 1.00 0.00 O ATOM 633 CB ASP A 79 -6.143 10.794 5.106 1.00 0.00 C ATOM 634 CG ASP A 79 -6.295 12.024 6.003 1.00 0.00 C ATOM 635 OD1 ASP A 79 -5.376 12.248 6.820 1.00 0.00 O ATOM 636 OD2 ASP A 79 -7.327 12.713 5.852 1.00 0.00 O ATOM 0 H ASP A 79 -3.871 8.756 5.135 1.00 0.00 H new ATOM 0 HA ASP A 79 -5.101 9.788 6.699 1.00 0.00 H new ATOM 0 HB2 ASP A 79 -5.422 11.022 4.321 1.00 0.00 H new ATOM 0 HB3 ASP A 79 -7.097 10.600 4.615 1.00 0.00 H new ATOM 641 N ASP A 80 -6.720 7.585 6.834 1.00 0.00 N ATOM 642 CA ASP A 80 -7.818 6.739 7.273 1.00 0.00 C ATOM 643 C ASP A 80 -8.740 6.451 6.087 1.00 0.00 C ATOM 644 O ASP A 80 -9.569 7.284 5.724 1.00 0.00 O ATOM 645 CB ASP A 80 -8.645 7.430 8.358 1.00 0.00 C ATOM 646 CG ASP A 80 -7.839 7.968 9.542 1.00 0.00 C ATOM 647 OD1 ASP A 80 -6.756 7.398 9.797 1.00 0.00 O ATOM 648 OD2 ASP A 80 -8.323 8.937 10.166 1.00 0.00 O ATOM 0 H ASP A 80 -5.790 7.214 7.030 1.00 0.00 H new ATOM 0 HA ASP A 80 -7.395 5.818 7.674 1.00 0.00 H new ATOM 0 HB2 ASP A 80 -9.192 8.257 7.905 1.00 0.00 H new ATOM 0 HB3 ASP A 80 -9.386 6.724 8.733 1.00 0.00 H new ATOM 653 N LEU A 81 -8.565 5.269 5.515 1.00 0.00 N ATOM 654 CA LEU A 81 -9.371 4.861 4.377 1.00 0.00 C ATOM 655 C LEU A 81 -9.761 3.389 4.536 1.00 0.00 C ATOM 656 O LEU A 81 -9.832 2.879 5.653 1.00 0.00 O ATOM 657 CB LEU A 81 -8.643 5.166 3.067 1.00 0.00 C ATOM 658 CG LEU A 81 -9.402 6.039 2.066 1.00 0.00 C ATOM 659 CD1 LEU A 81 -10.796 5.471 1.790 1.00 0.00 C ATOM 660 CD2 LEU A 81 -9.459 7.493 2.538 1.00 0.00 C ATOM 0 H LEU A 81 -7.876 4.580 5.819 1.00 0.00 H new ATOM 0 HA LEU A 81 -10.297 5.435 4.341 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -7.699 5.657 3.305 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -8.398 4.221 2.582 1.00 0.00 H new ATOM 0 HG LEU A 81 -8.857 6.029 1.122 1.00 0.00 H new ATOM 0 HD11 LEU A 81 -11.314 6.110 1.075 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -10.704 4.466 1.378 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -11.363 5.432 2.720 1.00 0.00 H new ATOM 0 HD21 LEU A 81 -10.004 8.091 1.808 1.00 0.00 H new ATOM 0 HD22 LEU A 81 -9.968 7.543 3.501 1.00 0.00 H new ATOM 0 HD23 LEU A 81 -8.446 7.882 2.642 1.00 0.00 H new TER 672 LEU A 81