USER MOD reduce.3.24.130724 H: found=0, std=0, add=389, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 383 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 Set 1.1: A 36 CYS SG : rot -163:sc= -0.449 USER MOD Set 1.2: A 39 CYS SG : rot -117:sc= -0.52 USER MOD Set 1.3: A 57 CYS SG : rot -64:sc= 1.36 USER MOD Set 1.4: A 60 CYS SG : rot -80:sc= -1.32 USER MOD Set 2.1: A 37 SER OG : rot -120:sc= -0.757 USER MOD Set 2.2: A 56 TYR OH : rot 30:sc= -0.0789 USER MOD Set 3.1: A 8 CYS SG : rot 155:sc= 0.774 USER MOD Set 3.2: A 11 CYS SG : rot -52:sc= 0.377 USER MOD Set 3.3: A 30 HIS : no HE2:sc= -0.342 K(o=0.74,f=-5.3) USER MOD Set 3.4: A 33 CYS SG : rot 174:sc= -0.07 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -0.0145 X(o=-0.014,f=0) USER MOD Single : A 46 GLN : amide:sc= -3.55! C(o=-3.5!,f=-4!) USER MOD Single : A 47 HIS : no HD1:sc= -2.38 K(o=-2.4,f=-0.44) USER MOD Single : A 49 TYR OH : rot 47:sc= 0.557 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot -48:sc= 0.763 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -12.531 2.488 0.847 1.00 0.00 N ATOM 60 CA GLY A 7 -12.153 2.694 -0.539 1.00 0.00 C ATOM 61 C GLY A 7 -10.708 2.324 -0.807 1.00 0.00 C ATOM 62 O GLY A 7 -9.900 2.235 0.118 1.00 0.00 O ATOM 0 HA2 GLY A 7 -12.802 2.099 -1.182 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -12.312 3.739 -0.804 1.00 0.00 H new ATOM 66 N CYS A 8 -10.380 2.107 -2.076 1.00 0.00 N ATOM 67 CA CYS A 8 -9.023 1.742 -2.465 1.00 0.00 C ATOM 68 C CYS A 8 -8.254 2.962 -2.964 1.00 0.00 C ATOM 69 O CYS A 8 -8.827 3.863 -3.575 1.00 0.00 O ATOM 70 CB CYS A 8 -9.053 0.665 -3.550 1.00 0.00 C ATOM 71 SG CYS A 8 -7.405 0.140 -4.122 1.00 0.00 S ATOM 0 H CYS A 8 -11.036 2.178 -2.854 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.513 1.348 -1.586 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -9.588 -0.205 -3.169 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -9.620 1.039 -4.403 1.00 0.00 H new ATOM 0 HG CYS A 8 -7.474 -1.070 -4.591 1.00 0.00 H new ATOM 76 N GLY A 9 -6.951 2.983 -2.699 1.00 0.00 N ATOM 77 CA GLY A 9 -6.124 4.095 -3.129 1.00 0.00 C ATOM 78 C GLY A 9 -5.512 3.869 -4.497 1.00 0.00 C ATOM 79 O GLY A 9 -5.193 4.821 -5.207 1.00 0.00 O ATOM 0 H GLY A 9 -6.454 2.249 -2.194 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.725 5.004 -3.149 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.329 4.255 -2.401 1.00 0.00 H new ATOM 83 N GLY A 10 -5.346 2.602 -4.867 1.00 0.00 N ATOM 84 CA GLY A 10 -4.766 2.277 -6.157 1.00 0.00 C ATOM 85 C GLY A 10 -5.767 2.396 -7.289 1.00 0.00 C ATOM 86 O GLY A 10 -5.569 3.174 -8.223 1.00 0.00 O ATOM 0 H GLY A 10 -5.603 1.796 -4.297 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.923 2.940 -6.350 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.372 1.261 -6.129 1.00 0.00 H new ATOM 90 N CYS A 11 -6.845 1.623 -7.208 1.00 0.00 N ATOM 91 CA CYS A 11 -7.880 1.644 -8.234 1.00 0.00 C ATOM 92 C CYS A 11 -8.990 2.624 -7.867 1.00 0.00 C ATOM 93 O CYS A 11 -9.432 3.418 -8.698 1.00 0.00 O ATOM 94 CB CYS A 11 -8.465 0.243 -8.426 1.00 0.00 C ATOM 95 SG CYS A 11 -9.344 -0.402 -6.967 1.00 0.00 S ATOM 0 H CYS A 11 -7.024 0.974 -6.442 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.424 1.972 -9.168 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -9.152 0.261 -9.272 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.659 -0.444 -8.684 1.00 0.00 H new ATOM 0 HG CYS A 11 -8.580 -0.299 -5.920 1.00 0.00 H new ATOM 100 N GLY A 12 -9.437 2.563 -6.617 1.00 0.00 N ATOM 101 CA GLY A 12 -10.491 3.451 -6.161 1.00 0.00 C ATOM 102 C GLY A 12 -11.696 2.697 -5.633 1.00 0.00 C ATOM 103 O GLY A 12 -12.334 3.129 -4.674 1.00 0.00 O ATOM 0 H GLY A 12 -9.088 1.914 -5.911 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -10.101 4.101 -5.378 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -10.801 4.095 -6.984 1.00 0.00 H new ATOM 107 N GLU A 13 -12.008 1.568 -6.262 1.00 0.00 N ATOM 108 CA GLU A 13 -13.146 0.754 -5.850 1.00 0.00 C ATOM 109 C GLU A 13 -13.076 0.436 -4.359 1.00 0.00 C ATOM 110 O GLU A 13 -12.024 0.571 -3.733 1.00 0.00 O ATOM 111 CB GLU A 13 -13.192 -0.544 -6.658 1.00 0.00 C ATOM 112 CG GLU A 13 -13.815 -0.383 -8.034 1.00 0.00 C ATOM 113 CD GLU A 13 -15.320 -0.564 -8.018 1.00 0.00 C ATOM 114 OE1 GLU A 13 -15.992 0.130 -7.226 1.00 0.00 O ATOM 115 OE2 GLU A 13 -15.827 -1.398 -8.797 1.00 0.00 O ATOM 0 H GLU A 13 -11.489 1.197 -7.058 1.00 0.00 H new ATOM 0 HA GLU A 13 -14.055 1.324 -6.040 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -12.178 -0.928 -6.770 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -13.756 -1.291 -6.098 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -13.576 0.607 -8.423 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -13.373 -1.109 -8.716 1.00 0.00 H new ATOM 122 N ASP A 14 -14.204 0.015 -3.797 1.00 0.00 N ATOM 123 CA ASP A 14 -14.272 -0.322 -2.380 1.00 0.00 C ATOM 124 C ASP A 14 -13.463 -1.581 -2.082 1.00 0.00 C ATOM 125 O ASP A 14 -13.425 -2.512 -2.886 1.00 0.00 O ATOM 126 CB ASP A 14 -15.726 -0.522 -1.951 1.00 0.00 C ATOM 127 CG ASP A 14 -16.551 0.742 -2.095 1.00 0.00 C ATOM 128 OD1 ASP A 14 -16.684 1.237 -3.234 1.00 0.00 O ATOM 129 OD2 ASP A 14 -17.064 1.235 -1.070 1.00 0.00 O ATOM 0 H ASP A 14 -15.083 -0.101 -4.301 1.00 0.00 H new ATOM 0 HA ASP A 14 -13.845 0.506 -1.814 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -16.173 -1.315 -2.551 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -15.753 -0.854 -0.913 1.00 0.00 H new ATOM 134 N VAL A 15 -12.817 -1.602 -0.920 1.00 0.00 N ATOM 135 CA VAL A 15 -12.009 -2.746 -0.515 1.00 0.00 C ATOM 136 C VAL A 15 -12.750 -3.611 0.498 1.00 0.00 C ATOM 137 O VAL A 15 -12.872 -3.249 1.668 1.00 0.00 O ATOM 138 CB VAL A 15 -10.667 -2.298 0.093 1.00 0.00 C ATOM 139 CG1 VAL A 15 -9.818 -3.505 0.461 1.00 0.00 C ATOM 140 CG2 VAL A 15 -9.923 -1.387 -0.872 1.00 0.00 C ATOM 0 H VAL A 15 -12.838 -0.840 -0.243 1.00 0.00 H new ATOM 0 HA VAL A 15 -11.815 -3.331 -1.414 1.00 0.00 H new ATOM 0 HB VAL A 15 -10.870 -1.736 1.004 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -8.874 -3.169 0.889 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -10.350 -4.115 1.191 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -9.621 -4.097 -0.433 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -8.977 -1.080 -0.426 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -9.729 -1.922 -1.802 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -10.529 -0.505 -1.080 1.00 0.00 H new ATOM 202 N GLY A 21 -7.932 -6.727 2.552 1.00 0.00 N ATOM 203 CA GLY A 21 -7.560 -5.337 2.362 1.00 0.00 C ATOM 204 C GLY A 21 -6.182 -5.025 2.913 1.00 0.00 C ATOM 205 O GLY A 21 -5.885 -5.326 4.069 1.00 0.00 O ATOM 0 HA2 GLY A 21 -7.585 -5.099 1.298 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.296 -4.697 2.849 1.00 0.00 H new ATOM 209 N VAL A 22 -5.337 -4.422 2.082 1.00 0.00 N ATOM 210 CA VAL A 22 -3.983 -4.070 2.492 1.00 0.00 C ATOM 211 C VAL A 22 -3.907 -2.618 2.949 1.00 0.00 C ATOM 212 O VAL A 22 -3.971 -1.696 2.136 1.00 0.00 O ATOM 213 CB VAL A 22 -2.976 -4.290 1.348 1.00 0.00 C ATOM 214 CG1 VAL A 22 -1.580 -3.862 1.775 1.00 0.00 C ATOM 215 CG2 VAL A 22 -2.983 -5.746 0.904 1.00 0.00 C ATOM 0 H VAL A 22 -5.567 -4.167 1.121 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.724 -4.724 3.325 1.00 0.00 H new ATOM 0 HB VAL A 22 -3.276 -3.674 0.501 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -0.882 -4.025 0.954 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -1.589 -2.805 2.039 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -1.267 -4.449 2.638 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.266 -5.883 0.095 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.709 -6.384 1.744 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.980 -6.015 0.554 1.00 0.00 H new ATOM 225 N VAL A 23 -3.769 -2.421 4.256 1.00 0.00 N ATOM 226 CA VAL A 23 -3.683 -1.080 4.823 1.00 0.00 C ATOM 227 C VAL A 23 -2.231 -0.646 4.987 1.00 0.00 C ATOM 228 O VAL A 23 -1.474 -1.249 5.747 1.00 0.00 O ATOM 229 CB VAL A 23 -4.388 -1.002 6.189 1.00 0.00 C ATOM 230 CG1 VAL A 23 -4.254 0.393 6.780 1.00 0.00 C ATOM 231 CG2 VAL A 23 -5.852 -1.395 6.056 1.00 0.00 C ATOM 0 H VAL A 23 -3.714 -3.173 4.943 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.184 -0.408 4.126 1.00 0.00 H new ATOM 0 HB VAL A 23 -3.907 -1.706 6.868 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -4.758 0.429 7.746 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -3.199 0.632 6.913 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -4.709 1.119 6.106 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.335 -1.334 7.031 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.349 -0.717 5.362 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -5.922 -2.415 5.679 1.00 0.00 H new ATOM 241 N ALA A 24 -1.848 0.405 4.269 1.00 0.00 N ATOM 242 CA ALA A 24 -0.487 0.922 4.337 1.00 0.00 C ATOM 243 C ALA A 24 -0.456 2.422 4.065 1.00 0.00 C ATOM 244 O ALA A 24 -1.248 2.937 3.275 1.00 0.00 O ATOM 245 CB ALA A 24 0.407 0.186 3.351 1.00 0.00 C ATOM 0 H ALA A 24 -2.462 0.915 3.633 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.111 0.754 5.346 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.420 0.583 3.413 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.418 -0.877 3.593 1.00 0.00 H new ATOM 0 HB3 ALA A 24 0.024 0.324 2.340 1.00 0.00 H new ATOM 251 N LEU A 25 0.463 3.119 4.724 1.00 0.00 N ATOM 252 CA LEU A 25 0.597 4.562 4.554 1.00 0.00 C ATOM 253 C LEU A 25 -0.733 5.266 4.802 1.00 0.00 C ATOM 254 O LEU A 25 -1.098 6.196 4.084 1.00 0.00 O ATOM 255 CB LEU A 25 1.103 4.884 3.146 1.00 0.00 C ATOM 256 CG LEU A 25 2.318 4.087 2.670 1.00 0.00 C ATOM 257 CD1 LEU A 25 2.419 4.122 1.153 1.00 0.00 C ATOM 258 CD2 LEU A 25 3.591 4.627 3.304 1.00 0.00 C ATOM 0 H LEU A 25 1.127 2.709 5.381 1.00 0.00 H new ATOM 0 HA LEU A 25 1.320 4.924 5.285 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.287 4.719 2.442 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.351 5.945 3.104 1.00 0.00 H new ATOM 0 HG LEU A 25 2.193 3.050 2.981 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.290 3.550 0.833 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.519 3.687 0.718 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.521 5.155 0.819 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.446 4.048 2.954 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.722 5.672 3.024 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.519 4.548 4.389 1.00 0.00 H new ATOM 270 N ASP A 26 -1.451 4.817 5.825 1.00 0.00 N ATOM 271 CA ASP A 26 -2.740 5.406 6.172 1.00 0.00 C ATOM 272 C ASP A 26 -3.708 5.323 4.996 1.00 0.00 C ATOM 273 O ASP A 26 -4.559 6.195 4.817 1.00 0.00 O ATOM 274 CB ASP A 26 -2.560 6.863 6.599 1.00 0.00 C ATOM 275 CG ASP A 26 -2.345 7.006 8.093 1.00 0.00 C ATOM 276 OD1 ASP A 26 -1.617 6.171 8.670 1.00 0.00 O ATOM 277 OD2 ASP A 26 -2.905 7.952 8.686 1.00 0.00 O ATOM 0 H ASP A 26 -1.163 4.047 6.429 1.00 0.00 H new ATOM 0 HA ASP A 26 -3.159 4.841 7.005 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -1.709 7.291 6.070 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.439 7.436 6.305 1.00 0.00 H new ATOM 282 N ARG A 27 -3.572 4.270 4.197 1.00 0.00 N ATOM 283 CA ARG A 27 -4.434 4.075 3.037 1.00 0.00 C ATOM 284 C ARG A 27 -4.829 2.608 2.893 1.00 0.00 C ATOM 285 O ARG A 27 -4.369 1.754 3.651 1.00 0.00 O ATOM 286 CB ARG A 27 -3.729 4.551 1.765 1.00 0.00 C ATOM 287 CG ARG A 27 -3.921 6.032 1.480 1.00 0.00 C ATOM 288 CD ARG A 27 -5.158 6.280 0.631 1.00 0.00 C ATOM 289 NE ARG A 27 -5.250 7.669 0.190 1.00 0.00 N ATOM 290 CZ ARG A 27 -6.393 8.261 -0.139 1.00 0.00 C ATOM 291 NH1 ARG A 27 -7.534 7.589 -0.077 1.00 0.00 N ATOM 292 NH2 ARG A 27 -6.395 9.529 -0.531 1.00 0.00 N ATOM 0 H ARG A 27 -2.874 3.539 4.331 1.00 0.00 H new ATOM 0 HA ARG A 27 -5.339 4.664 3.186 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.663 4.341 1.851 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -4.100 3.975 0.917 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -4.009 6.576 2.420 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -3.042 6.422 0.967 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -5.138 5.624 -0.239 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -6.049 6.022 1.204 1.00 0.00 H new ATOM 0 HE ARG A 27 -4.390 8.214 0.131 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -7.536 6.614 0.224 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -8.410 8.047 -0.330 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.519 10.049 -0.580 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -7.273 9.983 -0.784 1.00 0.00 H new ATOM 306 N VAL A 28 -5.684 2.324 1.916 1.00 0.00 N ATOM 307 CA VAL A 28 -6.140 0.961 1.672 1.00 0.00 C ATOM 308 C VAL A 28 -6.012 0.593 0.198 1.00 0.00 C ATOM 309 O VAL A 28 -6.529 1.292 -0.674 1.00 0.00 O ATOM 310 CB VAL A 28 -7.604 0.772 2.111 1.00 0.00 C ATOM 311 CG1 VAL A 28 -8.053 -0.662 1.875 1.00 0.00 C ATOM 312 CG2 VAL A 28 -7.776 1.159 3.572 1.00 0.00 C ATOM 0 H VAL A 28 -6.075 3.020 1.281 1.00 0.00 H new ATOM 0 HA VAL A 28 -5.503 0.304 2.264 1.00 0.00 H new ATOM 0 HB VAL A 28 -8.233 1.427 1.508 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -9.090 -0.775 2.191 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -7.969 -0.900 0.815 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -7.422 -1.340 2.450 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -8.816 1.019 3.865 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -7.137 0.531 4.192 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -7.498 2.204 3.707 1.00 0.00 H new ATOM 322 N PHE A 29 -5.320 -0.508 -0.073 1.00 0.00 N ATOM 323 CA PHE A 29 -5.123 -0.969 -1.443 1.00 0.00 C ATOM 324 C PHE A 29 -5.413 -2.462 -1.561 1.00 0.00 C ATOM 325 O PHE A 29 -5.095 -3.241 -0.662 1.00 0.00 O ATOM 326 CB PHE A 29 -3.692 -0.678 -1.900 1.00 0.00 C ATOM 327 CG PHE A 29 -3.233 0.716 -1.584 1.00 0.00 C ATOM 328 CD1 PHE A 29 -2.790 1.042 -0.312 1.00 0.00 C ATOM 329 CD2 PHE A 29 -3.244 1.701 -2.558 1.00 0.00 C ATOM 330 CE1 PHE A 29 -2.368 2.325 -0.018 1.00 0.00 C ATOM 331 CE2 PHE A 29 -2.822 2.986 -2.270 1.00 0.00 C ATOM 332 CZ PHE A 29 -2.383 3.298 -0.998 1.00 0.00 C ATOM 0 H PHE A 29 -4.886 -1.098 0.637 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.819 -0.430 -2.085 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.016 -1.390 -1.427 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -3.623 -0.839 -2.976 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -2.774 0.285 0.458 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.586 1.462 -3.554 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.027 2.566 0.978 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.836 3.745 -3.039 1.00 0.00 H new ATOM 0 HZ PHE A 29 -2.052 4.301 -0.770 1.00 0.00 H new ATOM 342 N HIS A 30 -6.020 -2.855 -2.677 1.00 0.00 N ATOM 343 CA HIS A 30 -6.354 -4.255 -2.914 1.00 0.00 C ATOM 344 C HIS A 30 -5.095 -5.117 -2.938 1.00 0.00 C ATOM 345 O HIS A 30 -4.025 -4.661 -3.341 1.00 0.00 O ATOM 346 CB HIS A 30 -7.113 -4.403 -4.233 1.00 0.00 C ATOM 347 CG HIS A 30 -8.523 -3.903 -4.172 1.00 0.00 C ATOM 348 ND1 HIS A 30 -9.006 -2.909 -4.996 1.00 0.00 N ATOM 349 CD2 HIS A 30 -9.558 -4.268 -3.379 1.00 0.00 C ATOM 350 CE1 HIS A 30 -10.276 -2.682 -4.712 1.00 0.00 C ATOM 351 NE2 HIS A 30 -10.636 -3.494 -3.735 1.00 0.00 N ATOM 0 H HIS A 30 -6.290 -2.224 -3.431 1.00 0.00 H new ATOM 0 HA HIS A 30 -6.990 -4.595 -2.097 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -6.578 -3.862 -5.013 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -7.121 -5.454 -4.522 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -8.467 -2.424 -5.713 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -9.540 -5.026 -2.610 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -10.912 -1.956 -5.197 1.00 0.00 H new ATOM 359 N VAL A 31 -5.231 -6.365 -2.502 1.00 0.00 N ATOM 360 CA VAL A 31 -4.105 -7.292 -2.474 1.00 0.00 C ATOM 361 C VAL A 31 -3.296 -7.213 -3.763 1.00 0.00 C ATOM 362 O VAL A 31 -2.097 -7.488 -3.774 1.00 0.00 O ATOM 363 CB VAL A 31 -4.578 -8.742 -2.264 1.00 0.00 C ATOM 364 CG1 VAL A 31 -5.180 -8.914 -0.878 1.00 0.00 C ATOM 365 CG2 VAL A 31 -5.577 -9.138 -3.341 1.00 0.00 C ATOM 0 H VAL A 31 -6.109 -6.758 -2.163 1.00 0.00 H new ATOM 0 HA VAL A 31 -3.474 -6.999 -1.635 1.00 0.00 H new ATOM 0 HB VAL A 31 -3.714 -9.401 -2.342 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -5.508 -9.945 -0.749 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.431 -8.675 -0.124 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -6.033 -8.245 -0.766 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -5.901 -10.166 -3.177 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -6.441 -8.474 -3.298 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -5.106 -9.058 -4.321 1.00 0.00 H new ATOM 375 N GLY A 32 -3.961 -6.834 -4.851 1.00 0.00 N ATOM 376 CA GLY A 32 -3.288 -6.725 -6.132 1.00 0.00 C ATOM 377 C GLY A 32 -2.760 -5.329 -6.392 1.00 0.00 C ATOM 378 O GLY A 32 -1.612 -5.157 -6.804 1.00 0.00 O ATOM 0 H GLY A 32 -4.954 -6.601 -4.868 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.462 -7.435 -6.166 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -3.980 -7.002 -6.927 1.00 0.00 H new ATOM 382 N CYS A 33 -3.600 -4.327 -6.155 1.00 0.00 N ATOM 383 CA CYS A 33 -3.213 -2.937 -6.368 1.00 0.00 C ATOM 384 C CYS A 33 -1.901 -2.622 -5.656 1.00 0.00 C ATOM 385 O CYS A 33 -0.983 -2.051 -6.246 1.00 0.00 O ATOM 386 CB CYS A 33 -4.314 -1.998 -5.872 1.00 0.00 C ATOM 387 SG CYS A 33 -5.765 -1.907 -6.970 1.00 0.00 S ATOM 0 H CYS A 33 -4.554 -4.452 -5.815 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.070 -2.785 -7.438 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.639 -2.326 -4.885 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.898 -0.998 -5.754 1.00 0.00 H new ATOM 0 HG CYS A 33 -6.695 -1.197 -6.403 1.00 0.00 H new ATOM 392 N PHE A 34 -1.820 -2.998 -4.384 1.00 0.00 N ATOM 393 CA PHE A 34 -0.621 -2.755 -3.590 1.00 0.00 C ATOM 394 C PHE A 34 0.593 -3.437 -4.215 1.00 0.00 C ATOM 395 O PHE A 34 0.757 -4.653 -4.111 1.00 0.00 O ATOM 396 CB PHE A 34 -0.821 -3.256 -2.158 1.00 0.00 C ATOM 397 CG PHE A 34 0.151 -2.669 -1.176 1.00 0.00 C ATOM 398 CD1 PHE A 34 0.139 -1.312 -0.895 1.00 0.00 C ATOM 399 CD2 PHE A 34 1.079 -3.474 -0.533 1.00 0.00 C ATOM 400 CE1 PHE A 34 1.032 -0.769 0.009 1.00 0.00 C ATOM 401 CE2 PHE A 34 1.974 -2.936 0.372 1.00 0.00 C ATOM 402 CZ PHE A 34 1.952 -1.582 0.642 1.00 0.00 C ATOM 0 H PHE A 34 -2.570 -3.472 -3.881 1.00 0.00 H new ATOM 0 HA PHE A 34 -0.441 -1.680 -3.569 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -1.836 -3.020 -1.838 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -0.727 -4.342 -2.145 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -0.577 -0.671 -1.388 1.00 0.00 H new ATOM 0 HD2 PHE A 34 1.103 -4.533 -0.742 1.00 0.00 H new ATOM 0 HE1 PHE A 34 1.011 0.290 0.220 1.00 0.00 H new ATOM 0 HE2 PHE A 34 2.690 -3.574 0.868 1.00 0.00 H new ATOM 0 HZ PHE A 34 2.653 -1.159 1.347 1.00 0.00 H new ATOM 412 N VAL A 35 1.440 -2.645 -4.865 1.00 0.00 N ATOM 413 CA VAL A 35 2.639 -3.171 -5.507 1.00 0.00 C ATOM 414 C VAL A 35 3.766 -2.145 -5.489 1.00 0.00 C ATOM 415 O VAL A 35 3.556 -0.981 -5.149 1.00 0.00 O ATOM 416 CB VAL A 35 2.359 -3.586 -6.963 1.00 0.00 C ATOM 417 CG1 VAL A 35 1.161 -4.519 -7.033 1.00 0.00 C ATOM 418 CG2 VAL A 35 2.140 -2.358 -7.834 1.00 0.00 C ATOM 0 H VAL A 35 1.318 -1.637 -4.961 1.00 0.00 H new ATOM 0 HA VAL A 35 2.943 -4.050 -4.939 1.00 0.00 H new ATOM 0 HB VAL A 35 3.229 -4.123 -7.342 1.00 0.00 H new ATOM 0 HG11 VAL A 35 0.979 -4.801 -8.070 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.362 -5.414 -6.444 1.00 0.00 H new ATOM 0 HG13 VAL A 35 0.282 -4.012 -6.635 1.00 0.00 H new ATOM 0 HG21 VAL A 35 1.943 -2.670 -8.860 1.00 0.00 H new ATOM 0 HG22 VAL A 35 1.288 -1.792 -7.457 1.00 0.00 H new ATOM 0 HG23 VAL A 35 3.031 -1.731 -7.810 1.00 0.00 H new ATOM 428 N CYS A 36 4.965 -2.585 -5.858 1.00 0.00 N ATOM 429 CA CYS A 36 6.128 -1.707 -5.885 1.00 0.00 C ATOM 430 C CYS A 36 5.873 -0.495 -6.777 1.00 0.00 C ATOM 431 O CYS A 36 4.914 -0.469 -7.548 1.00 0.00 O ATOM 432 CB CYS A 36 7.358 -2.469 -6.381 1.00 0.00 C ATOM 433 SG CYS A 36 8.926 -1.565 -6.175 1.00 0.00 S ATOM 0 H CYS A 36 5.156 -3.546 -6.143 1.00 0.00 H new ATOM 0 HA CYS A 36 6.312 -1.357 -4.869 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.425 -3.417 -5.847 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.224 -2.706 -7.436 1.00 0.00 H new ATOM 0 HG CYS A 36 9.837 -2.099 -6.933 1.00 0.00 H new ATOM 438 N SER A 37 6.738 0.508 -6.665 1.00 0.00 N ATOM 439 CA SER A 37 6.606 1.724 -7.458 1.00 0.00 C ATOM 440 C SER A 37 7.497 1.666 -8.695 1.00 0.00 C ATOM 441 O SER A 37 7.256 2.361 -9.683 1.00 0.00 O ATOM 442 CB SER A 37 6.963 2.950 -6.614 1.00 0.00 C ATOM 443 OG SER A 37 7.085 4.107 -7.423 1.00 0.00 O ATOM 0 H SER A 37 7.538 0.502 -6.032 1.00 0.00 H new ATOM 0 HA SER A 37 5.569 1.805 -7.783 1.00 0.00 H new ATOM 0 HB2 SER A 37 6.195 3.111 -5.857 1.00 0.00 H new ATOM 0 HB3 SER A 37 7.899 2.772 -6.085 1.00 0.00 H new ATOM 0 HG SER A 37 7.991 4.471 -7.338 1.00 0.00 H new ATOM 449 N THR A 38 8.531 0.833 -8.633 1.00 0.00 N ATOM 450 CA THR A 38 9.460 0.684 -9.746 1.00 0.00 C ATOM 451 C THR A 38 9.114 -0.536 -10.592 1.00 0.00 C ATOM 452 O THR A 38 8.671 -0.406 -11.734 1.00 0.00 O ATOM 453 CB THR A 38 10.913 0.555 -9.251 1.00 0.00 C ATOM 454 OG1 THR A 38 11.318 1.763 -8.599 1.00 0.00 O ATOM 455 CG2 THR A 38 11.855 0.257 -10.408 1.00 0.00 C ATOM 0 H THR A 38 8.746 0.251 -7.823 1.00 0.00 H new ATOM 0 HA THR A 38 9.369 1.583 -10.356 1.00 0.00 H new ATOM 0 HB THR A 38 10.960 -0.272 -8.543 1.00 0.00 H new ATOM 0 HG1 THR A 38 12.242 1.672 -8.286 1.00 0.00 H new ATOM 0 HG21 THR A 38 12.875 0.170 -10.034 1.00 0.00 H new ATOM 0 HG22 THR A 38 11.562 -0.679 -10.884 1.00 0.00 H new ATOM 0 HG23 THR A 38 11.803 1.066 -11.137 1.00 0.00 H new ATOM 463 N CYS A 39 9.317 -1.720 -10.026 1.00 0.00 N ATOM 464 CA CYS A 39 9.026 -2.964 -10.728 1.00 0.00 C ATOM 465 C CYS A 39 7.530 -3.269 -10.698 1.00 0.00 C ATOM 466 O CYS A 39 7.035 -4.075 -11.485 1.00 0.00 O ATOM 467 CB CYS A 39 9.806 -4.122 -10.103 1.00 0.00 C ATOM 468 SG CYS A 39 9.161 -4.667 -8.488 1.00 0.00 S ATOM 0 H CYS A 39 9.682 -1.845 -9.082 1.00 0.00 H new ATOM 0 HA CYS A 39 9.334 -2.846 -11.767 1.00 0.00 H new ATOM 0 HB2 CYS A 39 9.794 -4.967 -10.791 1.00 0.00 H new ATOM 0 HB3 CYS A 39 10.847 -3.822 -9.984 1.00 0.00 H new ATOM 0 HG CYS A 39 10.063 -4.471 -7.572 1.00 0.00 H new ATOM 473 N ARG A 40 6.818 -2.618 -9.784 1.00 0.00 N ATOM 474 CA ARG A 40 5.380 -2.820 -9.650 1.00 0.00 C ATOM 475 C ARG A 40 5.061 -4.285 -9.368 1.00 0.00 C ATOM 476 O ARG A 40 4.137 -4.852 -9.951 1.00 0.00 O ATOM 477 CB ARG A 40 4.660 -2.365 -10.921 1.00 0.00 C ATOM 478 CG ARG A 40 4.481 -0.858 -11.013 1.00 0.00 C ATOM 479 CD ARG A 40 5.807 -0.153 -11.249 1.00 0.00 C ATOM 480 NE ARG A 40 6.364 -0.461 -12.564 1.00 0.00 N ATOM 481 CZ ARG A 40 6.041 0.196 -13.672 1.00 0.00 C ATOM 482 NH1 ARG A 40 5.170 1.194 -13.624 1.00 0.00 N ATOM 483 NH2 ARG A 40 6.591 -0.144 -14.830 1.00 0.00 N ATOM 0 H ARG A 40 7.213 -1.947 -9.126 1.00 0.00 H new ATOM 0 HA ARG A 40 5.030 -2.222 -8.808 1.00 0.00 H new ATOM 0 HB2 ARG A 40 5.221 -2.709 -11.790 1.00 0.00 H new ATOM 0 HB3 ARG A 40 3.681 -2.842 -10.964 1.00 0.00 H new ATOM 0 HG2 ARG A 40 3.792 -0.621 -11.824 1.00 0.00 H new ATOM 0 HG3 ARG A 40 4.029 -0.487 -10.093 1.00 0.00 H new ATOM 0 HD2 ARG A 40 5.666 0.924 -11.158 1.00 0.00 H new ATOM 0 HD3 ARG A 40 6.517 -0.448 -10.476 1.00 0.00 H new ATOM 0 HE ARG A 40 7.038 -1.223 -12.635 1.00 0.00 H new ATOM 0 HH11 ARG A 40 4.746 1.459 -12.735 1.00 0.00 H new ATOM 0 HH12 ARG A 40 4.923 1.697 -14.476 1.00 0.00 H new ATOM 0 HH21 ARG A 40 7.263 -0.911 -14.870 1.00 0.00 H new ATOM 0 HH22 ARG A 40 6.342 0.361 -15.681 1.00 0.00 H new ATOM 497 N ALA A 41 5.831 -4.891 -8.471 1.00 0.00 N ATOM 498 CA ALA A 41 5.629 -6.289 -8.111 1.00 0.00 C ATOM 499 C ALA A 41 4.658 -6.420 -6.943 1.00 0.00 C ATOM 500 O ALA A 41 4.487 -5.487 -6.159 1.00 0.00 O ATOM 501 CB ALA A 41 6.960 -6.943 -7.770 1.00 0.00 C ATOM 0 H ALA A 41 6.601 -4.436 -7.980 1.00 0.00 H new ATOM 0 HA ALA A 41 5.194 -6.801 -8.969 1.00 0.00 H new ATOM 0 HB1 ALA A 41 6.795 -7.987 -7.503 1.00 0.00 H new ATOM 0 HB2 ALA A 41 7.623 -6.890 -8.633 1.00 0.00 H new ATOM 0 HB3 ALA A 41 7.417 -6.421 -6.929 1.00 0.00 H new ATOM 507 N GLN A 42 4.024 -7.583 -6.834 1.00 0.00 N ATOM 508 CA GLN A 42 3.069 -7.835 -5.762 1.00 0.00 C ATOM 509 C GLN A 42 3.751 -7.773 -4.399 1.00 0.00 C ATOM 510 O GLN A 42 4.693 -8.520 -4.131 1.00 0.00 O ATOM 511 CB GLN A 42 2.404 -9.199 -5.952 1.00 0.00 C ATOM 512 CG GLN A 42 1.171 -9.157 -6.841 1.00 0.00 C ATOM 513 CD GLN A 42 0.174 -10.248 -6.507 1.00 0.00 C ATOM 514 OE1 GLN A 42 0.376 -11.415 -6.846 1.00 0.00 O ATOM 515 NE2 GLN A 42 -0.911 -9.875 -5.838 1.00 0.00 N ATOM 0 H GLN A 42 4.155 -8.366 -7.475 1.00 0.00 H new ATOM 0 HA GLN A 42 2.305 -7.059 -5.801 1.00 0.00 H new ATOM 0 HB2 GLN A 42 3.129 -9.890 -6.382 1.00 0.00 H new ATOM 0 HB3 GLN A 42 2.125 -9.597 -4.976 1.00 0.00 H new ATOM 0 HG2 GLN A 42 0.688 -8.185 -6.740 1.00 0.00 H new ATOM 0 HG3 GLN A 42 1.475 -9.255 -7.883 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -1.038 -8.897 -5.577 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -1.617 -10.566 -5.585 1.00 0.00 H new ATOM 524 N LEU A 43 3.270 -6.880 -3.542 1.00 0.00 N ATOM 525 CA LEU A 43 3.834 -6.720 -2.206 1.00 0.00 C ATOM 526 C LEU A 43 2.909 -7.318 -1.150 1.00 0.00 C ATOM 527 O LEU A 43 3.057 -7.049 0.042 1.00 0.00 O ATOM 528 CB LEU A 43 4.079 -5.240 -1.907 1.00 0.00 C ATOM 529 CG LEU A 43 5.071 -4.526 -2.826 1.00 0.00 C ATOM 530 CD1 LEU A 43 5.146 -3.046 -2.483 1.00 0.00 C ATOM 531 CD2 LEU A 43 6.447 -5.168 -2.729 1.00 0.00 C ATOM 0 H LEU A 43 2.491 -6.255 -3.748 1.00 0.00 H new ATOM 0 HA LEU A 43 4.785 -7.252 -2.174 1.00 0.00 H new ATOM 0 HB2 LEU A 43 3.124 -4.716 -1.959 1.00 0.00 H new ATOM 0 HB3 LEU A 43 4.436 -5.151 -0.881 1.00 0.00 H new ATOM 0 HG LEU A 43 4.719 -4.623 -3.853 1.00 0.00 H new ATOM 0 HD11 LEU A 43 5.857 -2.554 -3.147 1.00 0.00 H new ATOM 0 HD12 LEU A 43 4.162 -2.594 -2.606 1.00 0.00 H new ATOM 0 HD13 LEU A 43 5.473 -2.928 -1.450 1.00 0.00 H new ATOM 0 HD21 LEU A 43 7.139 -4.646 -3.390 1.00 0.00 H new ATOM 0 HD22 LEU A 43 6.807 -5.103 -1.702 1.00 0.00 H new ATOM 0 HD23 LEU A 43 6.382 -6.215 -3.025 1.00 0.00 H new ATOM 543 N ARG A 44 1.957 -8.130 -1.596 1.00 0.00 N ATOM 544 CA ARG A 44 1.009 -8.766 -0.690 1.00 0.00 C ATOM 545 C ARG A 44 1.682 -9.878 0.109 1.00 0.00 C ATOM 546 O ARG A 44 2.538 -10.596 -0.407 1.00 0.00 O ATOM 547 CB ARG A 44 -0.177 -9.332 -1.473 1.00 0.00 C ATOM 548 CG ARG A 44 -1.094 -10.212 -0.639 1.00 0.00 C ATOM 549 CD ARG A 44 -2.192 -9.398 0.028 1.00 0.00 C ATOM 550 NE ARG A 44 -1.709 -8.692 1.211 1.00 0.00 N ATOM 551 CZ ARG A 44 -2.465 -8.433 2.272 1.00 0.00 C ATOM 552 NH1 ARG A 44 -3.733 -8.820 2.298 1.00 0.00 N ATOM 553 NH2 ARG A 44 -1.952 -7.786 3.311 1.00 0.00 N ATOM 0 H ARG A 44 1.822 -8.363 -2.580 1.00 0.00 H new ATOM 0 HA ARG A 44 0.648 -8.009 0.007 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -0.757 -8.506 -1.885 1.00 0.00 H new ATOM 0 HB3 ARG A 44 0.199 -9.910 -2.317 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.541 -10.977 -1.273 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -0.510 -10.730 0.122 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -2.593 -8.678 -0.685 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -3.012 -10.058 0.310 1.00 0.00 H new ATOM 0 HE ARG A 44 -0.738 -8.381 1.223 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -4.131 -9.318 1.502 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -4.311 -8.620 3.114 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -0.977 -7.487 3.295 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -2.533 -7.587 4.126 1.00 0.00 H new ATOM 567 N GLY A 45 1.290 -10.014 1.372 1.00 0.00 N ATOM 568 CA GLY A 45 1.867 -11.040 2.221 1.00 0.00 C ATOM 569 C GLY A 45 3.382 -11.026 2.200 1.00 0.00 C ATOM 570 O GLY A 45 4.017 -12.080 2.166 1.00 0.00 O ATOM 0 H GLY A 45 0.583 -9.432 1.822 1.00 0.00 H new ATOM 0 HA2 GLY A 45 1.520 -10.898 3.244 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.511 -12.018 1.897 1.00 0.00 H new ATOM 574 N GLN A 46 3.962 -9.831 2.217 1.00 0.00 N ATOM 575 CA GLN A 46 5.413 -9.685 2.197 1.00 0.00 C ATOM 576 C GLN A 46 5.829 -8.304 2.692 1.00 0.00 C ATOM 577 O GLN A 46 5.013 -7.384 2.753 1.00 0.00 O ATOM 578 CB GLN A 46 5.950 -9.917 0.783 1.00 0.00 C ATOM 579 CG GLN A 46 5.595 -8.806 -0.192 1.00 0.00 C ATOM 580 CD GLN A 46 6.284 -8.964 -1.532 1.00 0.00 C ATOM 581 OE1 GLN A 46 5.928 -9.833 -2.328 1.00 0.00 O ATOM 582 NE2 GLN A 46 7.278 -8.121 -1.790 1.00 0.00 N ATOM 0 H GLN A 46 3.450 -8.949 2.245 1.00 0.00 H new ATOM 0 HA GLN A 46 5.837 -10.433 2.867 1.00 0.00 H new ATOM 0 HB2 GLN A 46 7.034 -10.018 0.827 1.00 0.00 H new ATOM 0 HB3 GLN A 46 5.557 -10.861 0.404 1.00 0.00 H new ATOM 0 HG2 GLN A 46 4.516 -8.791 -0.342 1.00 0.00 H new ATOM 0 HG3 GLN A 46 5.870 -7.845 0.243 1.00 0.00 H new ATOM 0 HE21 GLN A 46 7.540 -7.416 -1.101 1.00 0.00 H new ATOM 0 HE22 GLN A 46 7.779 -8.179 -2.677 1.00 0.00 H new ATOM 591 N HIS A 47 7.103 -8.166 3.045 1.00 0.00 N ATOM 592 CA HIS A 47 7.628 -6.896 3.534 1.00 0.00 C ATOM 593 C HIS A 47 7.865 -5.926 2.381 1.00 0.00 C ATOM 594 O HIS A 47 7.903 -6.325 1.217 1.00 0.00 O ATOM 595 CB HIS A 47 8.930 -7.121 4.303 1.00 0.00 C ATOM 596 CG HIS A 47 9.296 -5.983 5.206 1.00 0.00 C ATOM 597 ND1 HIS A 47 9.088 -6.007 6.569 1.00 0.00 N ATOM 598 CD2 HIS A 47 9.861 -4.784 4.934 1.00 0.00 C ATOM 599 CE1 HIS A 47 9.508 -4.871 7.096 1.00 0.00 C ATOM 600 NE2 HIS A 47 9.982 -4.111 6.125 1.00 0.00 N ATOM 0 H HIS A 47 7.791 -8.918 3.002 1.00 0.00 H new ATOM 0 HA HIS A 47 6.889 -6.460 4.206 1.00 0.00 H new ATOM 0 HB2 HIS A 47 8.839 -8.031 4.897 1.00 0.00 H new ATOM 0 HB3 HIS A 47 9.739 -7.284 3.591 1.00 0.00 H new ATOM 0 HD2 HIS A 47 10.161 -4.423 3.961 1.00 0.00 H new ATOM 0 HE1 HIS A 47 9.470 -4.608 8.143 1.00 0.00 H new ATOM 0 HE2 HIS A 47 10.374 -3.177 6.241 1.00 0.00 H new ATOM 609 N PHE A 48 8.022 -4.648 2.712 1.00 0.00 N ATOM 610 CA PHE A 48 8.254 -3.620 1.704 1.00 0.00 C ATOM 611 C PHE A 48 8.833 -2.358 2.338 1.00 0.00 C ATOM 612 O PHE A 48 8.983 -2.275 3.557 1.00 0.00 O ATOM 613 CB PHE A 48 6.950 -3.287 0.977 1.00 0.00 C ATOM 614 CG PHE A 48 5.748 -3.267 1.878 1.00 0.00 C ATOM 615 CD1 PHE A 48 5.177 -4.450 2.319 1.00 0.00 C ATOM 616 CD2 PHE A 48 5.190 -2.065 2.283 1.00 0.00 C ATOM 617 CE1 PHE A 48 4.072 -4.435 3.149 1.00 0.00 C ATOM 618 CE2 PHE A 48 4.085 -2.044 3.113 1.00 0.00 C ATOM 619 CZ PHE A 48 3.524 -3.230 3.546 1.00 0.00 C ATOM 0 H PHE A 48 7.993 -4.300 3.670 1.00 0.00 H new ATOM 0 HA PHE A 48 8.975 -4.007 0.984 1.00 0.00 H new ATOM 0 HB2 PHE A 48 7.050 -2.314 0.497 1.00 0.00 H new ATOM 0 HB3 PHE A 48 6.788 -4.018 0.185 1.00 0.00 H new ATOM 0 HD1 PHE A 48 5.600 -5.395 2.011 1.00 0.00 H new ATOM 0 HD2 PHE A 48 5.623 -1.135 1.947 1.00 0.00 H new ATOM 0 HE1 PHE A 48 3.637 -5.364 3.487 1.00 0.00 H new ATOM 0 HE2 PHE A 48 3.660 -1.101 3.423 1.00 0.00 H new ATOM 0 HZ PHE A 48 2.659 -3.215 4.193 1.00 0.00 H new ATOM 629 N TYR A 49 9.156 -1.379 1.501 1.00 0.00 N ATOM 630 CA TYR A 49 9.721 -0.122 1.977 1.00 0.00 C ATOM 631 C TYR A 49 8.823 1.054 1.607 1.00 0.00 C ATOM 632 O TYR A 49 8.148 1.035 0.579 1.00 0.00 O ATOM 633 CB TYR A 49 11.120 0.086 1.392 1.00 0.00 C ATOM 634 CG TYR A 49 12.187 -0.746 2.065 1.00 0.00 C ATOM 635 CD1 TYR A 49 12.327 -2.098 1.776 1.00 0.00 C ATOM 636 CD2 TYR A 49 13.056 -0.182 2.991 1.00 0.00 C ATOM 637 CE1 TYR A 49 13.300 -2.863 2.388 1.00 0.00 C ATOM 638 CE2 TYR A 49 14.034 -0.939 3.607 1.00 0.00 C ATOM 639 CZ TYR A 49 14.152 -2.279 3.303 1.00 0.00 C ATOM 640 OH TYR A 49 15.123 -3.037 3.916 1.00 0.00 O ATOM 0 H TYR A 49 9.036 -1.431 0.489 1.00 0.00 H new ATOM 0 HA TYR A 49 9.792 -0.173 3.063 1.00 0.00 H new ATOM 0 HB2 TYR A 49 11.100 -0.155 0.329 1.00 0.00 H new ATOM 0 HB3 TYR A 49 11.386 1.140 1.475 1.00 0.00 H new ATOM 0 HD1 TYR A 49 11.663 -2.559 1.060 1.00 0.00 H new ATOM 0 HD2 TYR A 49 12.965 0.867 3.233 1.00 0.00 H new ATOM 0 HE1 TYR A 49 13.394 -3.913 2.152 1.00 0.00 H new ATOM 0 HE2 TYR A 49 14.702 -0.484 4.323 1.00 0.00 H new ATOM 0 HH TYR A 49 15.594 -3.572 3.243 1.00 0.00 H new ATOM 650 N ALA A 50 8.821 2.078 2.455 1.00 0.00 N ATOM 651 CA ALA A 50 8.009 3.265 2.218 1.00 0.00 C ATOM 652 C ALA A 50 8.878 4.514 2.118 1.00 0.00 C ATOM 653 O ALA A 50 9.484 4.940 3.101 1.00 0.00 O ATOM 654 CB ALA A 50 6.974 3.426 3.321 1.00 0.00 C ATOM 0 H ALA A 50 9.373 2.109 3.312 1.00 0.00 H new ATOM 0 HA ALA A 50 7.492 3.137 1.267 1.00 0.00 H new ATOM 0 HB1 ALA A 50 6.375 4.317 3.131 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.325 2.550 3.342 1.00 0.00 H new ATOM 0 HB3 ALA A 50 7.479 3.527 4.282 1.00 0.00 H new ATOM 660 N VAL A 51 8.935 5.097 0.925 1.00 0.00 N ATOM 661 CA VAL A 51 9.730 6.298 0.698 1.00 0.00 C ATOM 662 C VAL A 51 8.943 7.336 -0.094 1.00 0.00 C ATOM 663 O VAL A 51 8.622 7.126 -1.263 1.00 0.00 O ATOM 664 CB VAL A 51 11.034 5.974 -0.055 1.00 0.00 C ATOM 665 CG1 VAL A 51 11.843 7.240 -0.291 1.00 0.00 C ATOM 666 CG2 VAL A 51 11.850 4.944 0.711 1.00 0.00 C ATOM 0 H VAL A 51 8.440 4.757 0.101 1.00 0.00 H new ATOM 0 HA VAL A 51 9.977 6.704 1.679 1.00 0.00 H new ATOM 0 HB VAL A 51 10.777 5.550 -1.026 1.00 0.00 H new ATOM 0 HG11 VAL A 51 12.761 6.991 -0.824 1.00 0.00 H new ATOM 0 HG12 VAL A 51 11.257 7.941 -0.885 1.00 0.00 H new ATOM 0 HG13 VAL A 51 12.092 7.696 0.667 1.00 0.00 H new ATOM 0 HG21 VAL A 51 12.768 4.727 0.164 1.00 0.00 H new ATOM 0 HG22 VAL A 51 12.099 5.337 1.697 1.00 0.00 H new ATOM 0 HG23 VAL A 51 11.269 4.029 0.822 1.00 0.00 H new ATOM 676 N GLU A 52 8.635 8.457 0.552 1.00 0.00 N ATOM 677 CA GLU A 52 7.885 9.528 -0.093 1.00 0.00 C ATOM 678 C GLU A 52 6.472 9.068 -0.444 1.00 0.00 C ATOM 679 O GLU A 52 5.969 9.349 -1.531 1.00 0.00 O ATOM 680 CB GLU A 52 8.608 9.998 -1.357 1.00 0.00 C ATOM 681 CG GLU A 52 9.940 10.675 -1.080 1.00 0.00 C ATOM 682 CD GLU A 52 10.629 11.146 -2.345 1.00 0.00 C ATOM 683 OE1 GLU A 52 10.431 10.509 -3.401 1.00 0.00 O ATOM 684 OE2 GLU A 52 11.367 12.152 -2.280 1.00 0.00 O ATOM 0 H GLU A 52 8.893 8.646 1.520 1.00 0.00 H new ATOM 0 HA GLU A 52 7.815 10.360 0.608 1.00 0.00 H new ATOM 0 HB2 GLU A 52 8.774 9.141 -2.010 1.00 0.00 H new ATOM 0 HB3 GLU A 52 7.963 10.691 -1.898 1.00 0.00 H new ATOM 0 HG2 GLU A 52 9.780 11.527 -0.419 1.00 0.00 H new ATOM 0 HG3 GLU A 52 10.593 9.981 -0.552 1.00 0.00 H new ATOM 691 N ARG A 53 5.840 8.359 0.485 1.00 0.00 N ATOM 692 CA ARG A 53 4.487 7.859 0.275 1.00 0.00 C ATOM 693 C ARG A 53 4.445 6.879 -0.894 1.00 0.00 C ATOM 694 O ARG A 53 3.525 6.910 -1.712 1.00 0.00 O ATOM 695 CB ARG A 53 3.525 9.020 0.015 1.00 0.00 C ATOM 696 CG ARG A 53 3.285 9.896 1.233 1.00 0.00 C ATOM 697 CD ARG A 53 2.294 9.257 2.193 1.00 0.00 C ATOM 698 NE ARG A 53 1.612 10.250 3.018 1.00 0.00 N ATOM 699 CZ ARG A 53 1.095 9.984 4.212 1.00 0.00 C ATOM 700 NH1 ARG A 53 1.182 8.761 4.718 1.00 0.00 N ATOM 701 NH2 ARG A 53 0.490 10.941 4.903 1.00 0.00 N ATOM 0 H ARG A 53 6.243 8.118 1.390 1.00 0.00 H new ATOM 0 HA ARG A 53 4.177 7.334 1.179 1.00 0.00 H new ATOM 0 HB2 ARG A 53 3.922 9.636 -0.792 1.00 0.00 H new ATOM 0 HB3 ARG A 53 2.571 8.620 -0.328 1.00 0.00 H new ATOM 0 HG2 ARG A 53 4.230 10.072 1.748 1.00 0.00 H new ATOM 0 HG3 ARG A 53 2.909 10.868 0.915 1.00 0.00 H new ATOM 0 HD2 ARG A 53 1.556 8.688 1.627 1.00 0.00 H new ATOM 0 HD3 ARG A 53 2.817 8.549 2.836 1.00 0.00 H new ATOM 0 HE ARG A 53 1.528 11.200 2.657 1.00 0.00 H new ATOM 0 HH11 ARG A 53 1.647 8.022 4.190 1.00 0.00 H new ATOM 0 HH12 ARG A 53 0.784 8.559 5.635 1.00 0.00 H new ATOM 0 HH21 ARG A 53 0.421 11.883 4.517 1.00 0.00 H new ATOM 0 HH22 ARG A 53 0.093 10.735 5.820 1.00 0.00 H new ATOM 715 N ARG A 54 5.448 6.010 -0.967 1.00 0.00 N ATOM 716 CA ARG A 54 5.527 5.022 -2.037 1.00 0.00 C ATOM 717 C ARG A 54 5.808 3.632 -1.473 1.00 0.00 C ATOM 718 O ARG A 54 5.973 3.463 -0.266 1.00 0.00 O ATOM 719 CB ARG A 54 6.618 5.409 -3.037 1.00 0.00 C ATOM 720 CG ARG A 54 6.182 6.470 -4.034 1.00 0.00 C ATOM 721 CD ARG A 54 6.915 6.325 -5.358 1.00 0.00 C ATOM 722 NE ARG A 54 6.111 6.797 -6.483 1.00 0.00 N ATOM 723 CZ ARG A 54 6.630 7.218 -7.631 1.00 0.00 C ATOM 724 NH1 ARG A 54 7.944 7.227 -7.805 1.00 0.00 N ATOM 725 NH2 ARG A 54 5.833 7.632 -8.608 1.00 0.00 N ATOM 0 H ARG A 54 6.217 5.970 -0.298 1.00 0.00 H new ATOM 0 HA ARG A 54 4.565 5.000 -2.550 1.00 0.00 H new ATOM 0 HB2 ARG A 54 7.488 5.772 -2.490 1.00 0.00 H new ATOM 0 HB3 ARG A 54 6.933 4.519 -3.581 1.00 0.00 H new ATOM 0 HG2 ARG A 54 5.108 6.394 -4.201 1.00 0.00 H new ATOM 0 HG3 ARG A 54 6.371 7.460 -3.619 1.00 0.00 H new ATOM 0 HD2 ARG A 54 7.849 6.886 -5.319 1.00 0.00 H new ATOM 0 HD3 ARG A 54 7.178 5.279 -5.514 1.00 0.00 H new ATOM 0 HE ARG A 54 5.096 6.804 -6.381 1.00 0.00 H new ATOM 0 HH11 ARG A 54 8.560 6.910 -7.056 1.00 0.00 H new ATOM 0 HH12 ARG A 54 8.339 7.551 -8.688 1.00 0.00 H new ATOM 0 HH21 ARG A 54 4.821 7.627 -8.478 1.00 0.00 H new ATOM 0 HH22 ARG A 54 6.232 7.955 -9.489 1.00 0.00 H new ATOM 739 N ALA A 55 5.861 2.641 -2.357 1.00 0.00 N ATOM 740 CA ALA A 55 6.123 1.266 -1.948 1.00 0.00 C ATOM 741 C ALA A 55 7.246 0.652 -2.778 1.00 0.00 C ATOM 742 O ALA A 55 7.139 0.541 -3.999 1.00 0.00 O ATOM 743 CB ALA A 55 4.858 0.430 -2.067 1.00 0.00 C ATOM 0 H ALA A 55 5.726 2.764 -3.360 1.00 0.00 H new ATOM 0 HA ALA A 55 6.441 1.277 -0.905 1.00 0.00 H new ATOM 0 HB1 ALA A 55 5.068 -0.594 -1.759 1.00 0.00 H new ATOM 0 HB2 ALA A 55 4.083 0.850 -1.426 1.00 0.00 H new ATOM 0 HB3 ALA A 55 4.515 0.434 -3.102 1.00 0.00 H new ATOM 749 N TYR A 56 8.321 0.255 -2.107 1.00 0.00 N ATOM 750 CA TYR A 56 9.465 -0.346 -2.783 1.00 0.00 C ATOM 751 C TYR A 56 9.816 -1.696 -2.165 1.00 0.00 C ATOM 752 O TYR A 56 10.009 -1.807 -0.954 1.00 0.00 O ATOM 753 CB TYR A 56 10.674 0.588 -2.713 1.00 0.00 C ATOM 754 CG TYR A 56 10.468 1.900 -3.436 1.00 0.00 C ATOM 755 CD1 TYR A 56 10.722 2.012 -4.798 1.00 0.00 C ATOM 756 CD2 TYR A 56 10.019 3.027 -2.759 1.00 0.00 C ATOM 757 CE1 TYR A 56 10.536 3.209 -5.463 1.00 0.00 C ATOM 758 CE2 TYR A 56 9.829 4.227 -3.416 1.00 0.00 C ATOM 759 CZ TYR A 56 10.089 4.313 -4.768 1.00 0.00 C ATOM 760 OH TYR A 56 9.902 5.506 -5.427 1.00 0.00 O ATOM 0 H TYR A 56 8.425 0.338 -1.096 1.00 0.00 H new ATOM 0 HA TYR A 56 9.195 -0.504 -3.827 1.00 0.00 H new ATOM 0 HB2 TYR A 56 10.905 0.791 -1.667 1.00 0.00 H new ATOM 0 HB3 TYR A 56 11.540 0.080 -3.138 1.00 0.00 H new ATOM 0 HD1 TYR A 56 11.071 1.149 -5.346 1.00 0.00 H new ATOM 0 HD2 TYR A 56 9.815 2.964 -1.700 1.00 0.00 H new ATOM 0 HE1 TYR A 56 10.740 3.279 -6.521 1.00 0.00 H new ATOM 0 HE2 TYR A 56 9.479 5.093 -2.874 1.00 0.00 H new ATOM 0 HH TYR A 56 9.658 5.330 -6.360 1.00 0.00 H new ATOM 770 N CYS A 57 9.896 -2.722 -3.007 1.00 0.00 N ATOM 771 CA CYS A 57 10.223 -4.066 -2.546 1.00 0.00 C ATOM 772 C CYS A 57 11.703 -4.174 -2.191 1.00 0.00 C ATOM 773 O CYS A 57 12.549 -3.532 -2.813 1.00 0.00 O ATOM 774 CB CYS A 57 9.868 -5.095 -3.621 1.00 0.00 C ATOM 775 SG CYS A 57 10.568 -4.728 -5.262 1.00 0.00 S ATOM 0 H CYS A 57 9.739 -2.648 -4.012 1.00 0.00 H new ATOM 0 HA CYS A 57 9.637 -4.269 -1.650 1.00 0.00 H new ATOM 0 HB2 CYS A 57 10.218 -6.076 -3.300 1.00 0.00 H new ATOM 0 HB3 CYS A 57 8.783 -5.156 -3.706 1.00 0.00 H new ATOM 0 HG CYS A 57 10.063 -3.617 -5.710 1.00 0.00 H new ATOM 780 N GLU A 58 12.007 -4.990 -1.187 1.00 0.00 N ATOM 781 CA GLU A 58 13.384 -5.181 -0.749 1.00 0.00 C ATOM 782 C GLU A 58 14.346 -5.107 -1.931 1.00 0.00 C ATOM 783 O GLU A 58 15.356 -4.405 -1.881 1.00 0.00 O ATOM 784 CB GLU A 58 13.535 -6.529 -0.039 1.00 0.00 C ATOM 785 CG GLU A 58 14.842 -6.673 0.722 1.00 0.00 C ATOM 786 CD GLU A 58 15.000 -5.631 1.812 1.00 0.00 C ATOM 787 OE1 GLU A 58 14.434 -5.826 2.907 1.00 0.00 O ATOM 788 OE2 GLU A 58 15.692 -4.619 1.569 1.00 0.00 O ATOM 0 H GLU A 58 11.318 -5.529 -0.662 1.00 0.00 H new ATOM 0 HA GLU A 58 13.630 -4.381 -0.051 1.00 0.00 H new ATOM 0 HB2 GLU A 58 12.704 -6.660 0.654 1.00 0.00 H new ATOM 0 HB3 GLU A 58 13.464 -7.329 -0.776 1.00 0.00 H new ATOM 0 HG2 GLU A 58 14.892 -7.668 1.165 1.00 0.00 H new ATOM 0 HG3 GLU A 58 15.675 -6.593 0.024 1.00 0.00 H new ATOM 795 N GLY A 59 14.026 -5.837 -2.995 1.00 0.00 N ATOM 796 CA GLY A 59 14.871 -5.840 -4.175 1.00 0.00 C ATOM 797 C GLY A 59 15.138 -4.444 -4.701 1.00 0.00 C ATOM 798 O GLY A 59 16.274 -3.969 -4.673 1.00 0.00 O ATOM 0 H GLY A 59 13.196 -6.427 -3.061 1.00 0.00 H new ATOM 0 HA2 GLY A 59 15.819 -6.323 -3.938 1.00 0.00 H new ATOM 0 HA3 GLY A 59 14.397 -6.435 -4.956 1.00 0.00 H new ATOM 802 N CYS A 60 14.090 -3.785 -5.183 1.00 0.00 N ATOM 803 CA CYS A 60 14.217 -2.435 -5.720 1.00 0.00 C ATOM 804 C CYS A 60 14.882 -1.507 -4.708 1.00 0.00 C ATOM 805 O CYS A 60 15.891 -0.868 -5.007 1.00 0.00 O ATOM 806 CB CYS A 60 12.841 -1.886 -6.105 1.00 0.00 C ATOM 807 SG CYS A 60 12.301 -2.344 -7.783 1.00 0.00 S ATOM 0 H CYS A 60 13.143 -4.164 -5.213 1.00 0.00 H new ATOM 0 HA CYS A 60 14.845 -2.482 -6.610 1.00 0.00 H new ATOM 0 HB2 CYS A 60 12.104 -2.246 -5.387 1.00 0.00 H new ATOM 0 HB3 CYS A 60 12.860 -0.799 -6.025 1.00 0.00 H new ATOM 0 HG CYS A 60 12.872 -1.563 -8.651 1.00 0.00 H new ATOM 812 N TYR A 61 14.311 -1.439 -3.511 1.00 0.00 N ATOM 813 CA TYR A 61 14.847 -0.588 -2.455 1.00 0.00 C ATOM 814 C TYR A 61 16.367 -0.695 -2.389 1.00 0.00 C ATOM 815 O TYR A 61 17.065 0.306 -2.224 1.00 0.00 O ATOM 816 CB TYR A 61 14.238 -0.970 -1.105 1.00 0.00 C ATOM 817 CG TYR A 61 14.818 -0.200 0.060 1.00 0.00 C ATOM 818 CD1 TYR A 61 14.318 1.048 0.410 1.00 0.00 C ATOM 819 CD2 TYR A 61 15.865 -0.721 0.810 1.00 0.00 C ATOM 820 CE1 TYR A 61 14.845 1.756 1.473 1.00 0.00 C ATOM 821 CE2 TYR A 61 16.397 -0.021 1.875 1.00 0.00 C ATOM 822 CZ TYR A 61 15.884 1.217 2.203 1.00 0.00 C ATOM 823 OH TYR A 61 16.412 1.917 3.263 1.00 0.00 O ATOM 0 H TYR A 61 13.477 -1.963 -3.247 1.00 0.00 H new ATOM 0 HA TYR A 61 14.583 0.444 -2.686 1.00 0.00 H new ATOM 0 HB2 TYR A 61 13.162 -0.802 -1.141 1.00 0.00 H new ATOM 0 HB3 TYR A 61 14.389 -2.036 -0.936 1.00 0.00 H new ATOM 0 HD1 TYR A 61 13.503 1.472 -0.159 1.00 0.00 H new ATOM 0 HD2 TYR A 61 16.270 -1.690 0.556 1.00 0.00 H new ATOM 0 HE1 TYR A 61 14.446 2.726 1.731 1.00 0.00 H new ATOM 0 HE2 TYR A 61 17.211 -0.441 2.448 1.00 0.00 H new ATOM 0 HH TYR A 61 17.136 1.397 3.671 1.00 0.00 H new ATOM 833 N VAL A 62 16.874 -1.917 -2.519 1.00 0.00 N ATOM 834 CA VAL A 62 18.312 -2.156 -2.476 1.00 0.00 C ATOM 835 C VAL A 62 18.996 -1.625 -3.731 1.00 0.00 C ATOM 836 O VAL A 62 20.072 -1.034 -3.660 1.00 0.00 O ATOM 837 CB VAL A 62 18.627 -3.657 -2.329 1.00 0.00 C ATOM 838 CG1 VAL A 62 20.130 -3.890 -2.329 1.00 0.00 C ATOM 839 CG2 VAL A 62 17.992 -4.213 -1.063 1.00 0.00 C ATOM 0 H VAL A 62 16.311 -2.756 -2.655 1.00 0.00 H new ATOM 0 HA VAL A 62 18.695 -1.624 -1.605 1.00 0.00 H new ATOM 0 HB VAL A 62 18.202 -4.185 -3.183 1.00 0.00 H new ATOM 0 HG11 VAL A 62 20.333 -4.956 -2.224 1.00 0.00 H new ATOM 0 HG12 VAL A 62 20.554 -3.530 -3.267 1.00 0.00 H new ATOM 0 HG13 VAL A 62 20.582 -3.351 -1.496 1.00 0.00 H new ATOM 0 HG21 VAL A 62 18.225 -5.274 -0.975 1.00 0.00 H new ATOM 0 HG22 VAL A 62 18.385 -3.682 -0.196 1.00 0.00 H new ATOM 0 HG23 VAL A 62 16.911 -4.081 -1.110 1.00 0.00 H new ATOM 849 N ALA A 63 18.362 -1.840 -4.879 1.00 0.00 N ATOM 850 CA ALA A 63 18.908 -1.380 -6.150 1.00 0.00 C ATOM 851 C ALA A 63 18.981 0.142 -6.198 1.00 0.00 C ATOM 852 O ALA A 63 19.920 0.712 -6.755 1.00 0.00 O ATOM 853 CB ALA A 63 18.069 -1.907 -7.306 1.00 0.00 C ATOM 0 H ALA A 63 17.470 -2.329 -4.955 1.00 0.00 H new ATOM 0 HA ALA A 63 19.922 -1.769 -6.244 1.00 0.00 H new ATOM 0 HB1 ALA A 63 18.488 -1.556 -8.249 1.00 0.00 H new ATOM 0 HB2 ALA A 63 18.072 -2.997 -7.291 1.00 0.00 H new ATOM 0 HB3 ALA A 63 17.045 -1.546 -7.207 1.00 0.00 H new ATOM 859 N THR A 64 17.984 0.797 -5.611 1.00 0.00 N ATOM 860 CA THR A 64 17.935 2.253 -5.588 1.00 0.00 C ATOM 861 C THR A 64 19.150 2.833 -4.873 1.00 0.00 C ATOM 862 O THR A 64 19.832 3.714 -5.400 1.00 0.00 O ATOM 863 CB THR A 64 16.656 2.761 -4.896 1.00 0.00 C ATOM 864 OG1 THR A 64 16.637 2.338 -3.529 1.00 0.00 O ATOM 865 CG2 THR A 64 15.415 2.247 -5.609 1.00 0.00 C ATOM 0 H THR A 64 17.199 0.341 -5.145 1.00 0.00 H new ATOM 0 HA THR A 64 17.935 2.585 -6.626 1.00 0.00 H new ATOM 0 HB THR A 64 16.655 3.850 -4.938 1.00 0.00 H new ATOM 0 HG1 THR A 64 16.843 1.381 -3.480 1.00 0.00 H new ATOM 0 HG21 THR A 64 14.524 2.619 -5.103 1.00 0.00 H new ATOM 0 HG22 THR A 64 15.418 2.596 -6.642 1.00 0.00 H new ATOM 0 HG23 THR A 64 15.412 1.157 -5.595 1.00 0.00 H new ATOM 873 N LEU A 65 19.418 2.335 -3.671 1.00 0.00 N ATOM 874 CA LEU A 65 20.553 2.803 -2.884 1.00 0.00 C ATOM 875 C LEU A 65 21.837 2.770 -3.706 1.00 0.00 C ATOM 876 O LEU A 65 22.649 3.692 -3.644 1.00 0.00 O ATOM 877 CB LEU A 65 20.715 1.946 -1.628 1.00 0.00 C ATOM 878 CG LEU A 65 19.516 1.909 -0.680 1.00 0.00 C ATOM 879 CD1 LEU A 65 19.683 0.802 0.349 1.00 0.00 C ATOM 880 CD2 LEU A 65 19.336 3.255 0.006 1.00 0.00 C ATOM 0 H LEU A 65 18.864 1.607 -3.220 1.00 0.00 H new ATOM 0 HA LEU A 65 20.359 3.835 -2.590 1.00 0.00 H new ATOM 0 HB2 LEU A 65 20.941 0.925 -1.936 1.00 0.00 H new ATOM 0 HB3 LEU A 65 21.580 2.310 -1.073 1.00 0.00 H new ATOM 0 HG LEU A 65 18.621 1.700 -1.266 1.00 0.00 H new ATOM 0 HD11 LEU A 65 18.820 0.791 1.015 1.00 0.00 H new ATOM 0 HD12 LEU A 65 19.761 -0.159 -0.160 1.00 0.00 H new ATOM 0 HD13 LEU A 65 20.588 0.979 0.930 1.00 0.00 H new ATOM 0 HD21 LEU A 65 18.478 3.210 0.677 1.00 0.00 H new ATOM 0 HD22 LEU A 65 20.232 3.494 0.579 1.00 0.00 H new ATOM 0 HD23 LEU A 65 19.169 4.027 -0.745 1.00 0.00 H new ATOM 892 N GLU A 66 22.012 1.701 -4.477 1.00 0.00 N ATOM 893 CA GLU A 66 23.197 1.549 -5.313 1.00 0.00 C ATOM 894 C GLU A 66 23.169 2.530 -6.481 1.00 0.00 C ATOM 895 O GLU A 66 24.111 3.295 -6.687 1.00 0.00 O ATOM 896 CB GLU A 66 23.297 0.116 -5.839 1.00 0.00 C ATOM 897 CG GLU A 66 23.749 -0.887 -4.790 1.00 0.00 C ATOM 898 CD GLU A 66 25.254 -0.901 -4.607 1.00 0.00 C ATOM 899 OE1 GLU A 66 25.951 -1.488 -5.461 1.00 0.00 O ATOM 900 OE2 GLU A 66 25.734 -0.326 -3.608 1.00 0.00 O ATOM 0 H GLU A 66 21.349 0.928 -4.540 1.00 0.00 H new ATOM 0 HA GLU A 66 24.072 1.766 -4.700 1.00 0.00 H new ATOM 0 HB2 GLU A 66 22.325 -0.189 -6.226 1.00 0.00 H new ATOM 0 HB3 GLU A 66 23.995 0.093 -6.676 1.00 0.00 H new ATOM 0 HG2 GLU A 66 23.273 -0.651 -3.838 1.00 0.00 H new ATOM 0 HG3 GLU A 66 23.412 -1.883 -5.076 1.00 0.00 H new