USER MOD reduce.3.24.130724 H: found=0, std=0, add=389, rem=0, adj=15 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 -167:sc= -0.477 USER MOD Set 1.2: A 39 CYS SG : rot -125:sc= -1.16 USER MOD Set 1.3: A 57 CYS SG : rot -65:sc= 0.847 USER MOD Set 1.4: A 60 CYS SG : rot -84:sc= -1 USER MOD Set 2.1: A 37 SER OG : rot -150:sc= 0 USER MOD Set 2.2: A 56 TYR OH : rot 15:sc= -0.246 USER MOD Set 3.1: A 8 CYS SG : rot 148:sc= 2 USER MOD Set 3.2: A 11 CYS SG : rot -35:sc= -0.0949 USER MOD Set 3.3: A 30 HIS : no HD1:sc= -3.21! C(o=-1.2!,f=-2.3!) USER MOD Set 3.4: A 33 CYS SG : rot -173:sc= 0.15 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -0.239 X(o=-0.24,f=0) USER MOD Single : A 46 GLN :FLIP amide:sc= -4.54! C(o=-5.4!,f=-4.5!) USER MOD Single : A 47 HIS :FLIP no HD1:sc= -0.241 F(o=-0.91,f=-0.24) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot -46:sc= 1.04 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -12.575 1.981 0.299 1.00 0.00 N ATOM 60 CA GLY A 7 -12.135 2.308 -1.045 1.00 0.00 C ATOM 61 C GLY A 7 -10.674 1.974 -1.274 1.00 0.00 C ATOM 62 O GLY A 7 -9.887 1.919 -0.329 1.00 0.00 O ATOM 0 HA2 GLY A 7 -12.746 1.765 -1.766 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -12.295 3.371 -1.228 1.00 0.00 H new ATOM 66 N CYS A 8 -10.311 1.749 -2.532 1.00 0.00 N ATOM 67 CA CYS A 8 -8.936 1.416 -2.883 1.00 0.00 C ATOM 68 C CYS A 8 -8.168 2.662 -3.315 1.00 0.00 C ATOM 69 O CYS A 8 -8.600 3.393 -4.205 1.00 0.00 O ATOM 70 CB CYS A 8 -8.912 0.375 -4.004 1.00 0.00 C ATOM 71 SG CYS A 8 -7.237 -0.083 -4.558 1.00 0.00 S ATOM 0 H CYS A 8 -10.950 1.791 -3.326 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.452 1.000 -1.999 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -9.428 -0.522 -3.663 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -9.472 0.761 -4.856 1.00 0.00 H new ATOM 0 HG CYS A 8 -7.230 -1.326 -4.937 1.00 0.00 H new ATOM 76 N GLY A 9 -7.025 2.897 -2.678 1.00 0.00 N ATOM 77 CA GLY A 9 -6.215 4.054 -3.009 1.00 0.00 C ATOM 78 C GLY A 9 -5.530 3.916 -4.354 1.00 0.00 C ATOM 79 O GLY A 9 -5.105 4.907 -4.947 1.00 0.00 O ATOM 0 H GLY A 9 -6.646 2.306 -1.938 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.844 4.944 -3.015 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.462 4.200 -2.234 1.00 0.00 H new ATOM 83 N GLY A 10 -5.420 2.682 -4.837 1.00 0.00 N ATOM 84 CA GLY A 10 -4.778 2.440 -6.116 1.00 0.00 C ATOM 85 C GLY A 10 -5.697 2.723 -7.288 1.00 0.00 C ATOM 86 O GLY A 10 -5.424 3.606 -8.102 1.00 0.00 O ATOM 0 H GLY A 10 -5.764 1.846 -4.365 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.888 3.065 -6.197 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.445 1.403 -6.162 1.00 0.00 H new ATOM 90 N CYS A 11 -6.789 1.971 -7.377 1.00 0.00 N ATOM 91 CA CYS A 11 -7.751 2.143 -8.459 1.00 0.00 C ATOM 92 C CYS A 11 -8.865 3.101 -8.049 1.00 0.00 C ATOM 93 O CYS A 11 -9.171 4.057 -8.761 1.00 0.00 O ATOM 94 CB CYS A 11 -8.346 0.792 -8.859 1.00 0.00 C ATOM 95 SG CYS A 11 -8.992 -0.180 -7.461 1.00 0.00 S ATOM 0 H CYS A 11 -7.030 1.236 -6.712 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.227 2.569 -9.314 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -9.151 0.959 -9.574 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.581 0.208 -9.371 1.00 0.00 H new ATOM 0 HG CYS A 11 -8.244 0.014 -6.415 1.00 0.00 H new ATOM 100 N GLY A 12 -9.470 2.838 -6.894 1.00 0.00 N ATOM 101 CA GLY A 12 -10.544 3.685 -6.408 1.00 0.00 C ATOM 102 C GLY A 12 -11.856 2.938 -6.273 1.00 0.00 C ATOM 103 O GLY A 12 -12.928 3.539 -6.328 1.00 0.00 O ATOM 0 H GLY A 12 -9.235 2.053 -6.286 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -10.265 4.101 -5.440 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -10.676 4.525 -7.089 1.00 0.00 H new ATOM 107 N GLU A 13 -11.771 1.623 -6.097 1.00 0.00 N ATOM 108 CA GLU A 13 -12.961 0.793 -5.956 1.00 0.00 C ATOM 109 C GLU A 13 -13.181 0.400 -4.498 1.00 0.00 C ATOM 110 O GLU A 13 -12.268 0.484 -3.677 1.00 0.00 O ATOM 111 CB GLU A 13 -12.840 -0.463 -6.822 1.00 0.00 C ATOM 112 CG GLU A 13 -12.568 -0.168 -8.287 1.00 0.00 C ATOM 113 CD GLU A 13 -13.149 -1.221 -9.212 1.00 0.00 C ATOM 114 OE1 GLU A 13 -14.391 -1.294 -9.320 1.00 0.00 O ATOM 115 OE2 GLU A 13 -12.362 -1.971 -9.826 1.00 0.00 O ATOM 0 H GLU A 13 -10.891 1.110 -6.049 1.00 0.00 H new ATOM 0 HA GLU A 13 -13.820 1.375 -6.291 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -12.037 -1.088 -6.431 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -13.761 -1.040 -6.741 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -12.987 0.805 -8.542 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -11.492 -0.103 -8.447 1.00 0.00 H new ATOM 122 N ASP A 14 -14.399 -0.028 -4.185 1.00 0.00 N ATOM 123 CA ASP A 14 -14.741 -0.435 -2.826 1.00 0.00 C ATOM 124 C ASP A 14 -13.951 -1.674 -2.416 1.00 0.00 C ATOM 125 O ASP A 14 -13.987 -2.699 -3.096 1.00 0.00 O ATOM 126 CB ASP A 14 -16.241 -0.710 -2.715 1.00 0.00 C ATOM 127 CG ASP A 14 -17.077 0.360 -3.388 1.00 0.00 C ATOM 128 OD1 ASP A 14 -17.068 1.511 -2.903 1.00 0.00 O ATOM 129 OD2 ASP A 14 -17.742 0.048 -4.398 1.00 0.00 O ATOM 0 H ASP A 14 -15.166 -0.102 -4.853 1.00 0.00 H new ATOM 0 HA ASP A 14 -14.479 0.380 -2.152 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -16.464 -1.678 -3.164 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -16.519 -0.776 -1.663 1.00 0.00 H new ATOM 134 N VAL A 15 -13.239 -1.572 -1.298 1.00 0.00 N ATOM 135 CA VAL A 15 -12.441 -2.684 -0.796 1.00 0.00 C ATOM 136 C VAL A 15 -13.141 -3.384 0.363 1.00 0.00 C ATOM 137 O VAL A 15 -13.173 -2.873 1.482 1.00 0.00 O ATOM 138 CB VAL A 15 -11.050 -2.213 -0.332 1.00 0.00 C ATOM 139 CG1 VAL A 15 -10.237 -3.385 0.195 1.00 0.00 C ATOM 140 CG2 VAL A 15 -10.318 -1.514 -1.468 1.00 0.00 C ATOM 0 H VAL A 15 -13.199 -0.731 -0.723 1.00 0.00 H new ATOM 0 HA VAL A 15 -12.322 -3.385 -1.622 1.00 0.00 H new ATOM 0 HB VAL A 15 -11.180 -1.498 0.480 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -9.257 -3.032 0.518 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -10.756 -3.838 1.040 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -10.113 -4.126 -0.594 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -9.337 -1.188 -1.122 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -10.198 -2.205 -2.303 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -10.894 -0.648 -1.794 1.00 0.00 H new ATOM 202 N GLY A 21 -8.748 -6.699 1.620 1.00 0.00 N ATOM 203 CA GLY A 21 -7.920 -5.570 1.238 1.00 0.00 C ATOM 204 C GLY A 21 -6.618 -5.518 2.013 1.00 0.00 C ATOM 205 O GLY A 21 -6.404 -6.305 2.935 1.00 0.00 O ATOM 0 HA2 GLY A 21 -7.702 -5.627 0.171 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.474 -4.645 1.401 1.00 0.00 H new ATOM 209 N VAL A 22 -5.746 -4.588 1.639 1.00 0.00 N ATOM 210 CA VAL A 22 -4.457 -4.436 2.304 1.00 0.00 C ATOM 211 C VAL A 22 -4.273 -3.015 2.826 1.00 0.00 C ATOM 212 O VAL A 22 -4.202 -2.062 2.051 1.00 0.00 O ATOM 213 CB VAL A 22 -3.292 -4.779 1.358 1.00 0.00 C ATOM 214 CG1 VAL A 22 -1.957 -4.569 2.056 1.00 0.00 C ATOM 215 CG2 VAL A 22 -3.420 -6.207 0.852 1.00 0.00 C ATOM 0 H VAL A 22 -5.908 -3.928 0.879 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.450 -5.132 3.143 1.00 0.00 H new ATOM 0 HB VAL A 22 -3.335 -4.109 0.500 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.146 -4.817 1.372 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -1.867 -3.527 2.364 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -1.900 -5.213 2.934 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.588 -6.432 0.185 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.404 -6.895 1.697 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.360 -6.318 0.311 1.00 0.00 H new ATOM 225 N VAL A 23 -4.195 -2.881 4.146 1.00 0.00 N ATOM 226 CA VAL A 23 -4.016 -1.577 4.773 1.00 0.00 C ATOM 227 C VAL A 23 -2.538 -1.232 4.915 1.00 0.00 C ATOM 228 O VAL A 23 -1.775 -1.970 5.537 1.00 0.00 O ATOM 229 CB VAL A 23 -4.679 -1.526 6.162 1.00 0.00 C ATOM 230 CG1 VAL A 23 -4.465 -0.165 6.807 1.00 0.00 C ATOM 231 CG2 VAL A 23 -6.162 -1.848 6.057 1.00 0.00 C ATOM 0 H VAL A 23 -4.253 -3.660 4.802 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.495 -0.846 4.122 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.211 -2.279 6.796 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -4.941 -0.148 7.788 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -3.397 0.021 6.919 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -4.904 0.609 6.178 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.614 -1.807 7.048 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.647 -1.120 5.407 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.289 -2.848 5.641 1.00 0.00 H new ATOM 241 N ALA A 24 -2.140 -0.106 4.333 1.00 0.00 N ATOM 242 CA ALA A 24 -0.753 0.338 4.396 1.00 0.00 C ATOM 243 C ALA A 24 -0.651 1.848 4.209 1.00 0.00 C ATOM 244 O ALA A 24 -1.343 2.429 3.371 1.00 0.00 O ATOM 245 CB ALA A 24 0.080 -0.383 3.347 1.00 0.00 C ATOM 0 H ALA A 24 -2.759 0.516 3.812 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.364 0.093 5.384 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.114 -0.042 3.405 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.042 -1.457 3.527 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.318 -0.167 2.355 1.00 0.00 H new ATOM 251 N LEU A 25 0.214 2.480 4.995 1.00 0.00 N ATOM 252 CA LEU A 25 0.406 3.924 4.916 1.00 0.00 C ATOM 253 C LEU A 25 -0.911 4.661 5.133 1.00 0.00 C ATOM 254 O LEU A 25 -1.216 5.626 4.433 1.00 0.00 O ATOM 255 CB LEU A 25 1.000 4.306 3.559 1.00 0.00 C ATOM 256 CG LEU A 25 2.260 3.547 3.141 1.00 0.00 C ATOM 257 CD1 LEU A 25 2.382 3.510 1.625 1.00 0.00 C ATOM 258 CD2 LEU A 25 3.496 4.182 3.761 1.00 0.00 C ATOM 0 H LEU A 25 0.793 2.015 5.694 1.00 0.00 H new ATOM 0 HA LEU A 25 1.099 4.217 5.704 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.238 4.153 2.795 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.229 5.372 3.572 1.00 0.00 H new ATOM 0 HG LEU A 25 2.181 2.522 3.505 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.284 2.966 1.346 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.511 3.010 1.202 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.438 4.528 1.240 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.383 3.629 3.453 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.580 5.216 3.428 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.412 4.156 4.847 1.00 0.00 H new ATOM 270 N ASP A 26 -1.687 4.201 6.108 1.00 0.00 N ATOM 271 CA ASP A 26 -2.971 4.818 6.420 1.00 0.00 C ATOM 272 C ASP A 26 -3.886 4.815 5.200 1.00 0.00 C ATOM 273 O ASP A 26 -4.685 5.732 5.008 1.00 0.00 O ATOM 274 CB ASP A 26 -2.765 6.251 6.914 1.00 0.00 C ATOM 275 CG ASP A 26 -2.605 6.327 8.420 1.00 0.00 C ATOM 276 OD1 ASP A 26 -2.044 5.377 9.005 1.00 0.00 O ATOM 277 OD2 ASP A 26 -3.042 7.336 9.013 1.00 0.00 O ATOM 0 H ASP A 26 -1.449 3.402 6.696 1.00 0.00 H new ATOM 0 HA ASP A 26 -3.445 4.234 7.209 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -1.881 6.674 6.436 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.615 6.863 6.610 1.00 0.00 H new ATOM 282 N ARG A 27 -3.763 3.778 4.378 1.00 0.00 N ATOM 283 CA ARG A 27 -4.578 3.656 3.175 1.00 0.00 C ATOM 284 C ARG A 27 -5.035 2.215 2.971 1.00 0.00 C ATOM 285 O ARG A 27 -4.643 1.317 3.717 1.00 0.00 O ATOM 286 CB ARG A 27 -3.793 4.131 1.951 1.00 0.00 C ATOM 287 CG ARG A 27 -3.913 5.624 1.692 1.00 0.00 C ATOM 288 CD ARG A 27 -5.057 5.934 0.740 1.00 0.00 C ATOM 289 NE ARG A 27 -5.007 7.311 0.254 1.00 0.00 N ATOM 290 CZ ARG A 27 -5.669 8.314 0.819 1.00 0.00 C ATOM 291 NH1 ARG A 27 -6.428 8.095 1.885 1.00 0.00 N ATOM 292 NH2 ARG A 27 -5.573 9.539 0.319 1.00 0.00 N ATOM 0 H ARG A 27 -3.107 3.010 4.523 1.00 0.00 H new ATOM 0 HA ARG A 27 -5.460 4.284 3.299 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.741 3.877 2.084 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -4.143 3.589 1.073 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -4.072 6.146 2.635 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.979 5.998 1.274 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -5.019 5.249 -0.107 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -6.007 5.763 1.247 1.00 0.00 H new ATOM 0 HE ARG A 27 -4.432 7.513 -0.564 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -6.504 7.155 2.272 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.935 8.867 2.317 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.990 9.711 -0.500 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.082 10.309 0.754 1.00 0.00 H new ATOM 306 N VAL A 28 -5.867 2.000 1.956 1.00 0.00 N ATOM 307 CA VAL A 28 -6.377 0.668 1.654 1.00 0.00 C ATOM 308 C VAL A 28 -6.186 0.328 0.180 1.00 0.00 C ATOM 309 O VAL A 28 -6.708 1.015 -0.699 1.00 0.00 O ATOM 310 CB VAL A 28 -7.871 0.546 2.009 1.00 0.00 C ATOM 311 CG1 VAL A 28 -8.395 -0.835 1.644 1.00 0.00 C ATOM 312 CG2 VAL A 28 -8.093 0.836 3.485 1.00 0.00 C ATOM 0 H VAL A 28 -6.202 2.732 1.329 1.00 0.00 H new ATOM 0 HA VAL A 28 -5.808 -0.035 2.262 1.00 0.00 H new ATOM 0 HB VAL A 28 -8.426 1.284 1.430 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -9.452 -0.903 1.902 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -8.271 -1.000 0.574 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -7.838 -1.593 2.195 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -9.154 0.745 3.718 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -7.527 0.123 4.085 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -7.757 1.848 3.712 1.00 0.00 H new ATOM 322 N PHE A 29 -5.435 -0.736 -0.083 1.00 0.00 N ATOM 323 CA PHE A 29 -5.175 -1.168 -1.451 1.00 0.00 C ATOM 324 C PHE A 29 -5.501 -2.648 -1.626 1.00 0.00 C ATOM 325 O PHE A 29 -5.303 -3.451 -0.713 1.00 0.00 O ATOM 326 CB PHE A 29 -3.712 -0.910 -1.821 1.00 0.00 C ATOM 327 CG PHE A 29 -3.245 0.477 -1.481 1.00 0.00 C ATOM 328 CD1 PHE A 29 -2.798 0.779 -0.205 1.00 0.00 C ATOM 329 CD2 PHE A 29 -3.251 1.478 -2.439 1.00 0.00 C ATOM 330 CE1 PHE A 29 -2.367 2.054 0.110 1.00 0.00 C ATOM 331 CE2 PHE A 29 -2.822 2.755 -2.130 1.00 0.00 C ATOM 332 CZ PHE A 29 -2.378 3.043 -0.854 1.00 0.00 C ATOM 0 H PHE A 29 -4.996 -1.315 0.633 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.818 -0.591 -2.115 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.082 -1.634 -1.305 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -3.581 -1.078 -2.890 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -2.786 0.009 0.552 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.595 1.258 -3.439 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.022 2.277 1.109 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.834 3.527 -2.885 1.00 0.00 H new ATOM 0 HZ PHE A 29 -2.040 4.040 -0.611 1.00 0.00 H new ATOM 342 N HIS A 30 -6.003 -3.003 -2.805 1.00 0.00 N ATOM 343 CA HIS A 30 -6.357 -4.386 -3.100 1.00 0.00 C ATOM 344 C HIS A 30 -5.109 -5.260 -3.188 1.00 0.00 C ATOM 345 O HIS A 30 -4.062 -4.819 -3.663 1.00 0.00 O ATOM 346 CB HIS A 30 -7.142 -4.465 -4.410 1.00 0.00 C ATOM 347 CG HIS A 30 -8.582 -4.079 -4.269 1.00 0.00 C ATOM 348 ND1 HIS A 30 -9.137 -2.993 -4.913 1.00 0.00 N ATOM 349 CD2 HIS A 30 -9.584 -4.642 -3.553 1.00 0.00 C ATOM 350 CE1 HIS A 30 -10.417 -2.903 -4.598 1.00 0.00 C ATOM 351 NE2 HIS A 30 -10.714 -3.893 -3.775 1.00 0.00 N ATOM 0 H HIS A 30 -6.174 -2.352 -3.571 1.00 0.00 H new ATOM 0 HA HIS A 30 -6.982 -4.756 -2.287 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -6.670 -3.814 -5.146 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -7.083 -5.482 -4.799 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -9.509 -5.517 -2.924 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -11.104 -2.149 -4.953 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -11.633 -4.072 -3.370 1.00 0.00 H new ATOM 359 N VAL A 31 -5.227 -6.501 -2.727 1.00 0.00 N ATOM 360 CA VAL A 31 -4.109 -7.436 -2.753 1.00 0.00 C ATOM 361 C VAL A 31 -3.323 -7.316 -4.054 1.00 0.00 C ATOM 362 O VAL A 31 -2.139 -7.646 -4.109 1.00 0.00 O ATOM 363 CB VAL A 31 -4.590 -8.890 -2.589 1.00 0.00 C ATOM 364 CG1 VAL A 31 -5.139 -9.116 -1.189 1.00 0.00 C ATOM 365 CG2 VAL A 31 -5.636 -9.227 -3.641 1.00 0.00 C ATOM 0 H VAL A 31 -6.086 -6.882 -2.331 1.00 0.00 H new ATOM 0 HA VAL A 31 -3.461 -7.179 -1.915 1.00 0.00 H new ATOM 0 HB VAL A 31 -3.738 -9.554 -2.731 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -5.474 -10.149 -1.092 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.358 -8.917 -0.455 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -5.979 -8.444 -1.015 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -5.965 -10.258 -3.510 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -6.489 -8.558 -3.533 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -5.204 -9.107 -4.635 1.00 0.00 H new ATOM 375 N GLY A 32 -3.991 -6.840 -5.101 1.00 0.00 N ATOM 376 CA GLY A 32 -3.339 -6.685 -6.388 1.00 0.00 C ATOM 377 C GLY A 32 -2.832 -5.274 -6.614 1.00 0.00 C ATOM 378 O GLY A 32 -1.679 -5.075 -6.998 1.00 0.00 O ATOM 0 H GLY A 32 -4.971 -6.559 -5.080 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.505 -7.383 -6.456 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -4.039 -6.948 -7.181 1.00 0.00 H new ATOM 382 N CYS A 33 -3.694 -4.292 -6.377 1.00 0.00 N ATOM 383 CA CYS A 33 -3.329 -2.892 -6.559 1.00 0.00 C ATOM 384 C CYS A 33 -2.053 -2.559 -5.791 1.00 0.00 C ATOM 385 O CYS A 33 -1.200 -1.815 -6.275 1.00 0.00 O ATOM 386 CB CYS A 33 -4.468 -1.982 -6.097 1.00 0.00 C ATOM 387 SG CYS A 33 -5.959 -2.068 -7.140 1.00 0.00 S ATOM 0 H CYS A 33 -4.652 -4.440 -6.058 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.148 -2.724 -7.621 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.737 -2.246 -5.074 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.111 -0.952 -6.077 1.00 0.00 H new ATOM 0 HG CYS A 33 -6.805 -1.156 -6.764 1.00 0.00 H new ATOM 392 N PHE A 34 -1.929 -3.116 -4.591 1.00 0.00 N ATOM 393 CA PHE A 34 -0.758 -2.878 -3.755 1.00 0.00 C ATOM 394 C PHE A 34 0.481 -3.536 -4.355 1.00 0.00 C ATOM 395 O PHE A 34 0.630 -4.757 -4.316 1.00 0.00 O ATOM 396 CB PHE A 34 -0.998 -3.411 -2.341 1.00 0.00 C ATOM 397 CG PHE A 34 -0.030 -2.874 -1.326 1.00 0.00 C ATOM 398 CD1 PHE A 34 -0.032 -1.530 -0.989 1.00 0.00 C ATOM 399 CD2 PHE A 34 0.884 -3.714 -0.709 1.00 0.00 C ATOM 400 CE1 PHE A 34 0.858 -1.033 -0.055 1.00 0.00 C ATOM 401 CE2 PHE A 34 1.775 -3.223 0.226 1.00 0.00 C ATOM 402 CZ PHE A 34 1.763 -1.881 0.552 1.00 0.00 C ATOM 0 H PHE A 34 -2.625 -3.735 -4.176 1.00 0.00 H new ATOM 0 HA PHE A 34 -0.589 -1.802 -3.707 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -2.013 -3.158 -2.033 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -0.931 -4.499 -2.355 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -0.737 -0.863 -1.462 1.00 0.00 H new ATOM 0 HD2 PHE A 34 0.900 -4.764 -0.962 1.00 0.00 H new ATOM 0 HE1 PHE A 34 0.845 0.017 0.199 1.00 0.00 H new ATOM 0 HE2 PHE A 34 2.480 -3.888 0.702 1.00 0.00 H new ATOM 0 HZ PHE A 34 2.461 -1.495 1.281 1.00 0.00 H new ATOM 412 N VAL A 35 1.369 -2.716 -4.910 1.00 0.00 N ATOM 413 CA VAL A 35 2.596 -3.217 -5.517 1.00 0.00 C ATOM 414 C VAL A 35 3.687 -2.153 -5.508 1.00 0.00 C ATOM 415 O VAL A 35 3.433 -0.989 -5.198 1.00 0.00 O ATOM 416 CB VAL A 35 2.356 -3.679 -6.967 1.00 0.00 C ATOM 417 CG1 VAL A 35 1.148 -4.600 -7.042 1.00 0.00 C ATOM 418 CG2 VAL A 35 2.179 -2.479 -7.885 1.00 0.00 C ATOM 0 H VAL A 35 1.261 -1.703 -4.951 1.00 0.00 H new ATOM 0 HA VAL A 35 2.920 -4.070 -4.921 1.00 0.00 H new ATOM 0 HB VAL A 35 3.230 -4.238 -7.301 1.00 0.00 H new ATOM 0 HG11 VAL A 35 0.995 -4.916 -8.074 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.319 -5.476 -6.416 1.00 0.00 H new ATOM 0 HG13 VAL A 35 0.263 -4.069 -6.690 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.010 -2.823 -8.905 1.00 0.00 H new ATOM 0 HG22 VAL A 35 1.323 -1.891 -7.554 1.00 0.00 H new ATOM 0 HG23 VAL A 35 3.077 -1.862 -7.854 1.00 0.00 H new ATOM 428 N CYS A 36 4.905 -2.560 -5.851 1.00 0.00 N ATOM 429 CA CYS A 36 6.038 -1.642 -5.883 1.00 0.00 C ATOM 430 C CYS A 36 5.772 -0.484 -6.840 1.00 0.00 C ATOM 431 O CYS A 36 4.838 -0.528 -7.640 1.00 0.00 O ATOM 432 CB CYS A 36 7.309 -2.383 -6.301 1.00 0.00 C ATOM 433 SG CYS A 36 8.838 -1.414 -6.089 1.00 0.00 S ATOM 0 H CYS A 36 5.133 -3.520 -6.111 1.00 0.00 H new ATOM 0 HA CYS A 36 6.175 -1.237 -4.880 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.390 -3.301 -5.719 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.219 -2.676 -7.347 1.00 0.00 H new ATOM 0 HG CYS A 36 9.817 -2.008 -6.704 1.00 0.00 H new ATOM 438 N SER A 37 6.602 0.551 -6.752 1.00 0.00 N ATOM 439 CA SER A 37 6.456 1.723 -7.608 1.00 0.00 C ATOM 440 C SER A 37 7.364 1.620 -8.829 1.00 0.00 C ATOM 441 O SER A 37 7.104 2.233 -9.866 1.00 0.00 O ATOM 442 CB SER A 37 6.778 2.996 -6.824 1.00 0.00 C ATOM 443 OG SER A 37 7.065 4.074 -7.698 1.00 0.00 O ATOM 0 H SER A 37 7.382 0.602 -6.097 1.00 0.00 H new ATOM 0 HA SER A 37 5.422 1.767 -7.949 1.00 0.00 H new ATOM 0 HB2 SER A 37 5.934 3.257 -6.185 1.00 0.00 H new ATOM 0 HB3 SER A 37 7.631 2.818 -6.169 1.00 0.00 H new ATOM 0 HG SER A 37 7.695 4.687 -7.265 1.00 0.00 H new ATOM 449 N THR A 38 8.434 0.841 -8.700 1.00 0.00 N ATOM 450 CA THR A 38 9.383 0.659 -9.791 1.00 0.00 C ATOM 451 C THR A 38 9.103 -0.632 -10.553 1.00 0.00 C ATOM 452 O THR A 38 8.670 -0.603 -11.706 1.00 0.00 O ATOM 453 CB THR A 38 10.834 0.632 -9.275 1.00 0.00 C ATOM 454 OG1 THR A 38 11.154 1.879 -8.649 1.00 0.00 O ATOM 455 CG2 THR A 38 11.808 0.364 -10.412 1.00 0.00 C ATOM 0 H THR A 38 8.665 0.326 -7.850 1.00 0.00 H new ATOM 0 HA THR A 38 9.260 1.509 -10.462 1.00 0.00 H new ATOM 0 HB THR A 38 10.922 -0.173 -8.546 1.00 0.00 H new ATOM 0 HG1 THR A 38 12.077 1.853 -8.322 1.00 0.00 H new ATOM 0 HG21 THR A 38 12.826 0.350 -10.023 1.00 0.00 H new ATOM 0 HG22 THR A 38 11.580 -0.600 -10.867 1.00 0.00 H new ATOM 0 HG23 THR A 38 11.717 1.150 -11.162 1.00 0.00 H new ATOM 463 N CYS A 39 9.351 -1.763 -9.902 1.00 0.00 N ATOM 464 CA CYS A 39 9.125 -3.065 -10.518 1.00 0.00 C ATOM 465 C CYS A 39 7.643 -3.428 -10.495 1.00 0.00 C ATOM 466 O CYS A 39 7.203 -4.329 -11.210 1.00 0.00 O ATOM 467 CB CYS A 39 9.937 -4.142 -9.796 1.00 0.00 C ATOM 468 SG CYS A 39 9.190 -4.715 -8.236 1.00 0.00 S ATOM 0 H CYS A 39 9.709 -1.804 -8.948 1.00 0.00 H new ATOM 0 HA CYS A 39 9.451 -3.009 -11.557 1.00 0.00 H new ATOM 0 HB2 CYS A 39 10.061 -4.996 -10.462 1.00 0.00 H new ATOM 0 HB3 CYS A 39 10.933 -3.752 -9.588 1.00 0.00 H new ATOM 0 HG CYS A 39 10.051 -4.588 -7.270 1.00 0.00 H new ATOM 473 N ARG A 40 6.879 -2.721 -9.669 1.00 0.00 N ATOM 474 CA ARG A 40 5.447 -2.969 -9.552 1.00 0.00 C ATOM 475 C ARG A 40 5.174 -4.437 -9.239 1.00 0.00 C ATOM 476 O ARG A 40 4.326 -5.069 -9.868 1.00 0.00 O ATOM 477 CB ARG A 40 4.732 -2.570 -10.844 1.00 0.00 C ATOM 478 CG ARG A 40 4.479 -1.076 -10.964 1.00 0.00 C ATOM 479 CD ARG A 40 5.755 -0.321 -11.303 1.00 0.00 C ATOM 480 NE ARG A 40 6.042 -0.347 -12.735 1.00 0.00 N ATOM 481 CZ ARG A 40 5.557 0.539 -13.598 1.00 0.00 C ATOM 482 NH1 ARG A 40 4.765 1.515 -13.176 1.00 0.00 N ATOM 483 NH2 ARG A 40 5.863 0.450 -14.886 1.00 0.00 N ATOM 0 H ARG A 40 7.228 -1.972 -9.071 1.00 0.00 H new ATOM 0 HA ARG A 40 5.064 -2.363 -8.731 1.00 0.00 H new ATOM 0 HB2 ARG A 40 5.328 -2.898 -11.695 1.00 0.00 H new ATOM 0 HB3 ARG A 40 3.779 -3.097 -10.900 1.00 0.00 H new ATOM 0 HG2 ARG A 40 3.731 -0.893 -11.735 1.00 0.00 H new ATOM 0 HG3 ARG A 40 4.070 -0.699 -10.027 1.00 0.00 H new ATOM 0 HD2 ARG A 40 5.664 0.713 -10.970 1.00 0.00 H new ATOM 0 HD3 ARG A 40 6.591 -0.759 -10.758 1.00 0.00 H new ATOM 0 HE ARG A 40 6.648 -1.086 -13.092 1.00 0.00 H new ATOM 0 HH11 ARG A 40 4.527 1.587 -12.187 1.00 0.00 H new ATOM 0 HH12 ARG A 40 4.394 2.194 -13.841 1.00 0.00 H new ATOM 0 HH21 ARG A 40 6.472 -0.300 -15.215 1.00 0.00 H new ATOM 0 HH22 ARG A 40 5.490 1.131 -15.547 1.00 0.00 H new ATOM 497 N ALA A 41 5.898 -4.973 -8.261 1.00 0.00 N ATOM 498 CA ALA A 41 5.732 -6.366 -7.864 1.00 0.00 C ATOM 499 C ALA A 41 4.707 -6.498 -6.742 1.00 0.00 C ATOM 500 O ALA A 41 4.495 -5.563 -5.971 1.00 0.00 O ATOM 501 CB ALA A 41 7.068 -6.954 -7.432 1.00 0.00 C ATOM 0 H ALA A 41 6.604 -4.464 -7.730 1.00 0.00 H new ATOM 0 HA ALA A 41 5.363 -6.923 -8.726 1.00 0.00 H new ATOM 0 HB1 ALA A 41 6.930 -7.994 -7.138 1.00 0.00 H new ATOM 0 HB2 ALA A 41 7.774 -6.902 -8.261 1.00 0.00 H new ATOM 0 HB3 ALA A 41 7.459 -6.387 -6.587 1.00 0.00 H new ATOM 507 N GLN A 42 4.074 -7.664 -6.660 1.00 0.00 N ATOM 508 CA GLN A 42 3.070 -7.916 -5.633 1.00 0.00 C ATOM 509 C GLN A 42 3.689 -7.861 -4.241 1.00 0.00 C ATOM 510 O GLN A 42 4.493 -8.719 -3.872 1.00 0.00 O ATOM 511 CB GLN A 42 2.412 -9.279 -5.858 1.00 0.00 C ATOM 512 CG GLN A 42 1.205 -9.227 -6.780 1.00 0.00 C ATOM 513 CD GLN A 42 0.209 -10.336 -6.501 1.00 0.00 C ATOM 514 OE1 GLN A 42 0.576 -11.508 -6.411 1.00 0.00 O ATOM 515 NE2 GLN A 42 -1.060 -9.970 -6.361 1.00 0.00 N ATOM 0 H GLN A 42 4.238 -8.448 -7.291 1.00 0.00 H new ATOM 0 HA GLN A 42 2.311 -7.137 -5.704 1.00 0.00 H new ATOM 0 HB2 GLN A 42 3.149 -9.964 -6.276 1.00 0.00 H new ATOM 0 HB3 GLN A 42 2.106 -9.689 -4.895 1.00 0.00 H new ATOM 0 HG2 GLN A 42 0.709 -8.262 -6.669 1.00 0.00 H new ATOM 0 HG3 GLN A 42 1.540 -9.297 -7.815 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -1.319 -8.987 -6.444 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -1.775 -10.672 -6.171 1.00 0.00 H new ATOM 524 N LEU A 43 3.312 -6.846 -3.471 1.00 0.00 N ATOM 525 CA LEU A 43 3.830 -6.678 -2.118 1.00 0.00 C ATOM 526 C LEU A 43 2.834 -7.196 -1.085 1.00 0.00 C ATOM 527 O LEU A 43 2.924 -6.866 0.098 1.00 0.00 O ATOM 528 CB LEU A 43 4.142 -5.205 -1.849 1.00 0.00 C ATOM 529 CG LEU A 43 5.130 -4.542 -2.809 1.00 0.00 C ATOM 530 CD1 LEU A 43 5.235 -3.052 -2.523 1.00 0.00 C ATOM 531 CD2 LEU A 43 6.497 -5.204 -2.709 1.00 0.00 C ATOM 0 H LEU A 43 2.649 -6.127 -3.761 1.00 0.00 H new ATOM 0 HA LEU A 43 4.748 -7.259 -2.033 1.00 0.00 H new ATOM 0 HB2 LEU A 43 3.207 -4.645 -1.878 1.00 0.00 H new ATOM 0 HB3 LEU A 43 4.535 -5.117 -0.836 1.00 0.00 H new ATOM 0 HG LEU A 43 4.760 -4.670 -3.826 1.00 0.00 H new ATOM 0 HD11 LEU A 43 5.943 -2.597 -3.216 1.00 0.00 H new ATOM 0 HD12 LEU A 43 4.257 -2.588 -2.647 1.00 0.00 H new ATOM 0 HD13 LEU A 43 5.581 -2.901 -1.500 1.00 0.00 H new ATOM 0 HD21 LEU A 43 7.187 -4.719 -3.399 1.00 0.00 H new ATOM 0 HD22 LEU A 43 6.874 -5.108 -1.691 1.00 0.00 H new ATOM 0 HD23 LEU A 43 6.410 -6.260 -2.965 1.00 0.00 H new ATOM 543 N ARG A 44 1.887 -8.009 -1.539 1.00 0.00 N ATOM 544 CA ARG A 44 0.875 -8.573 -0.655 1.00 0.00 C ATOM 545 C ARG A 44 1.452 -9.719 0.171 1.00 0.00 C ATOM 546 O ARG A 44 1.936 -10.710 -0.376 1.00 0.00 O ATOM 547 CB ARG A 44 -0.324 -9.068 -1.466 1.00 0.00 C ATOM 548 CG ARG A 44 -1.615 -9.134 -0.667 1.00 0.00 C ATOM 549 CD ARG A 44 -1.796 -10.495 -0.011 1.00 0.00 C ATOM 550 NE ARG A 44 -2.659 -10.425 1.164 1.00 0.00 N ATOM 551 CZ ARG A 44 -3.127 -11.496 1.797 1.00 0.00 C ATOM 552 NH1 ARG A 44 -2.816 -12.711 1.369 1.00 0.00 N ATOM 553 NH2 ARG A 44 -3.908 -11.351 2.860 1.00 0.00 N ATOM 0 H ARG A 44 1.799 -8.292 -2.515 1.00 0.00 H new ATOM 0 HA ARG A 44 0.545 -7.788 0.025 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -0.470 -8.409 -2.322 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -0.100 -10.059 -1.861 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.611 -8.358 0.098 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -2.461 -8.930 -1.323 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -2.222 -11.192 -0.733 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -0.822 -10.891 0.277 1.00 0.00 H new ATOM 0 HE ARG A 44 -2.917 -9.504 1.519 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -2.216 -12.826 0.552 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -3.176 -13.531 1.857 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -4.150 -10.417 3.192 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -4.267 -12.173 3.345 1.00 0.00 H new ATOM 567 N GLY A 45 1.398 -9.576 1.492 1.00 0.00 N ATOM 568 CA GLY A 45 1.919 -10.606 2.372 1.00 0.00 C ATOM 569 C GLY A 45 3.433 -10.678 2.347 1.00 0.00 C ATOM 570 O GLY A 45 4.007 -11.760 2.226 1.00 0.00 O ATOM 0 H GLY A 45 1.003 -8.765 1.968 1.00 0.00 H new ATOM 0 HA2 GLY A 45 1.584 -10.412 3.391 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.507 -11.572 2.079 1.00 0.00 H new ATOM 574 N GLN A 46 4.080 -9.523 2.461 1.00 0.00 N ATOM 575 CA GLN A 46 5.537 -9.460 2.448 1.00 0.00 C ATOM 576 C GLN A 46 6.027 -8.103 2.944 1.00 0.00 C ATOM 577 O GLN A 46 5.243 -7.167 3.099 1.00 0.00 O ATOM 578 CB GLN A 46 6.068 -9.723 1.038 1.00 0.00 C ATOM 579 CG GLN A 46 5.526 -8.761 -0.006 1.00 0.00 C ATOM 580 CD GLN A 46 5.490 -9.367 -1.395 1.00 0.00 C ATOM 581 OE1 GLN A 46 6.407 -8.936 -2.253 1.00 0.00 O flip ATOM 582 NE2 GLN A 46 4.646 -10.212 -1.694 1.00 0.00 N flip ATOM 0 H GLN A 46 3.619 -8.619 2.563 1.00 0.00 H new ATOM 0 HA GLN A 46 5.915 -10.231 3.120 1.00 0.00 H new ATOM 0 HB2 GLN A 46 7.156 -9.657 1.050 1.00 0.00 H new ATOM 0 HB3 GLN A 46 5.814 -10.742 0.747 1.00 0.00 H new ATOM 0 HG2 GLN A 46 4.520 -8.452 0.278 1.00 0.00 H new ATOM 0 HG3 GLN A 46 6.143 -7.862 -0.022 1.00 0.00 H new ATOM 0 HE21 GLN A 46 3.960 -10.514 -1.003 1.00 0.00 H new ATOM 0 HE22 GLN A 46 4.633 -10.610 -2.633 1.00 0.00 H new ATOM 591 N HIS A 47 7.330 -8.004 3.190 1.00 0.00 N ATOM 592 CA HIS A 47 7.925 -6.761 3.668 1.00 0.00 C ATOM 593 C HIS A 47 8.127 -5.779 2.519 1.00 0.00 C ATOM 594 O HIS A 47 8.203 -6.175 1.356 1.00 0.00 O ATOM 595 CB HIS A 47 9.261 -7.042 4.356 1.00 0.00 C ATOM 596 CG HIS A 47 9.156 -8.003 5.500 1.00 0.00 C ATOM 597 ND1 HIS A 47 8.477 -9.168 5.617 1.00 0.00 N flip ATOM 598 CD2 HIS A 47 9.797 -7.811 6.705 1.00 0.00 C flip ATOM 599 CE1 HIS A 47 8.719 -9.655 6.879 1.00 0.00 C flip ATOM 600 NE2 HIS A 47 9.518 -8.817 7.515 1.00 0.00 N flip ATOM 0 H HIS A 47 7.993 -8.769 3.066 1.00 0.00 H new ATOM 0 HA HIS A 47 7.241 -6.313 4.389 1.00 0.00 H new ATOM 0 HB2 HIS A 47 9.962 -7.439 3.622 1.00 0.00 H new ATOM 0 HB3 HIS A 47 9.678 -6.103 4.719 1.00 0.00 H new ATOM 0 HD2 HIS A 47 10.429 -6.970 6.949 1.00 0.00 H new ATOM 0 HE1 HIS A 47 8.321 -10.573 7.285 1.00 0.00 H new ATOM 0 HE2 HIS A 47 9.861 -8.928 8.469 1.00 0.00 H new ATOM 609 N PHE A 48 8.214 -4.495 2.852 1.00 0.00 N ATOM 610 CA PHE A 48 8.406 -3.456 1.847 1.00 0.00 C ATOM 611 C PHE A 48 8.993 -2.194 2.475 1.00 0.00 C ATOM 612 O PHE A 48 9.114 -2.094 3.696 1.00 0.00 O ATOM 613 CB PHE A 48 7.078 -3.127 1.162 1.00 0.00 C ATOM 614 CG PHE A 48 5.909 -3.096 2.105 1.00 0.00 C ATOM 615 CD1 PHE A 48 5.319 -4.273 2.537 1.00 0.00 C ATOM 616 CD2 PHE A 48 5.399 -1.890 2.557 1.00 0.00 C ATOM 617 CE1 PHE A 48 4.243 -4.247 3.405 1.00 0.00 C ATOM 618 CE2 PHE A 48 4.324 -1.858 3.425 1.00 0.00 C ATOM 619 CZ PHE A 48 3.745 -3.038 3.849 1.00 0.00 C ATOM 0 H PHE A 48 8.155 -4.149 3.810 1.00 0.00 H new ATOM 0 HA PHE A 48 9.108 -3.831 1.102 1.00 0.00 H new ATOM 0 HB2 PHE A 48 7.163 -2.159 0.669 1.00 0.00 H new ATOM 0 HB3 PHE A 48 6.887 -3.866 0.383 1.00 0.00 H new ATOM 0 HD1 PHE A 48 5.704 -5.221 2.192 1.00 0.00 H new ATOM 0 HD2 PHE A 48 5.847 -0.964 2.227 1.00 0.00 H new ATOM 0 HE1 PHE A 48 3.793 -5.171 3.735 1.00 0.00 H new ATOM 0 HE2 PHE A 48 3.937 -0.911 3.771 1.00 0.00 H new ATOM 0 HZ PHE A 48 2.904 -3.015 4.527 1.00 0.00 H new ATOM 629 N TYR A 49 9.356 -1.235 1.631 1.00 0.00 N ATOM 630 CA TYR A 49 9.933 0.018 2.101 1.00 0.00 C ATOM 631 C TYR A 49 9.019 1.195 1.775 1.00 0.00 C ATOM 632 O TYR A 49 8.428 1.257 0.698 1.00 0.00 O ATOM 633 CB TYR A 49 11.310 0.238 1.471 1.00 0.00 C ATOM 634 CG TYR A 49 12.412 -0.558 2.132 1.00 0.00 C ATOM 635 CD1 TYR A 49 12.629 -1.890 1.799 1.00 0.00 C ATOM 636 CD2 TYR A 49 13.236 0.019 3.090 1.00 0.00 C ATOM 637 CE1 TYR A 49 13.634 -2.622 2.400 1.00 0.00 C ATOM 638 CE2 TYR A 49 14.245 -0.705 3.695 1.00 0.00 C ATOM 639 CZ TYR A 49 14.440 -2.025 3.347 1.00 0.00 C ATOM 640 OH TYR A 49 15.443 -2.750 3.949 1.00 0.00 O ATOM 0 H TYR A 49 9.261 -1.302 0.618 1.00 0.00 H new ATOM 0 HA TYR A 49 10.042 -0.045 3.184 1.00 0.00 H new ATOM 0 HB2 TYR A 49 11.264 -0.028 0.415 1.00 0.00 H new ATOM 0 HB3 TYR A 49 11.558 1.298 1.522 1.00 0.00 H new ATOM 0 HD1 TYR A 49 12.001 -2.361 1.057 1.00 0.00 H new ATOM 0 HD2 TYR A 49 13.085 1.052 3.367 1.00 0.00 H new ATOM 0 HE1 TYR A 49 13.788 -3.656 2.130 1.00 0.00 H new ATOM 0 HE2 TYR A 49 14.878 -0.240 4.436 1.00 0.00 H new ATOM 0 HH TYR A 49 15.918 -2.181 4.591 1.00 0.00 H new ATOM 650 N ALA A 50 8.908 2.128 2.715 1.00 0.00 N ATOM 651 CA ALA A 50 8.069 3.305 2.529 1.00 0.00 C ATOM 652 C ALA A 50 8.915 4.555 2.314 1.00 0.00 C ATOM 653 O ALA A 50 9.593 5.023 3.229 1.00 0.00 O ATOM 654 CB ALA A 50 7.145 3.489 3.724 1.00 0.00 C ATOM 0 H ALA A 50 9.389 2.091 3.614 1.00 0.00 H new ATOM 0 HA ALA A 50 7.463 3.151 1.636 1.00 0.00 H new ATOM 0 HB1 ALA A 50 6.524 4.372 3.571 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.508 2.611 3.830 1.00 0.00 H new ATOM 0 HB3 ALA A 50 7.740 3.616 4.628 1.00 0.00 H new ATOM 660 N VAL A 51 8.872 5.092 1.099 1.00 0.00 N ATOM 661 CA VAL A 51 9.636 6.288 0.764 1.00 0.00 C ATOM 662 C VAL A 51 8.779 7.289 -0.003 1.00 0.00 C ATOM 663 O VAL A 51 8.400 7.047 -1.148 1.00 0.00 O ATOM 664 CB VAL A 51 10.880 5.943 -0.076 1.00 0.00 C ATOM 665 CG1 VAL A 51 11.619 7.210 -0.480 1.00 0.00 C ATOM 666 CG2 VAL A 51 11.797 5.003 0.691 1.00 0.00 C ATOM 0 H VAL A 51 8.316 4.718 0.330 1.00 0.00 H new ATOM 0 HA VAL A 51 9.956 6.734 1.706 1.00 0.00 H new ATOM 0 HB VAL A 51 10.555 5.435 -0.984 1.00 0.00 H new ATOM 0 HG11 VAL A 51 12.495 6.947 -1.073 1.00 0.00 H new ATOM 0 HG12 VAL A 51 10.958 7.844 -1.071 1.00 0.00 H new ATOM 0 HG13 VAL A 51 11.934 7.748 0.414 1.00 0.00 H new ATOM 0 HG21 VAL A 51 12.671 4.770 0.082 1.00 0.00 H new ATOM 0 HG22 VAL A 51 12.117 5.482 1.617 1.00 0.00 H new ATOM 0 HG23 VAL A 51 11.262 4.083 0.925 1.00 0.00 H new ATOM 676 N GLU A 52 8.479 8.415 0.637 1.00 0.00 N ATOM 677 CA GLU A 52 7.667 9.454 0.014 1.00 0.00 C ATOM 678 C GLU A 52 6.248 8.954 -0.242 1.00 0.00 C ATOM 679 O GLU A 52 5.676 9.195 -1.305 1.00 0.00 O ATOM 680 CB GLU A 52 8.303 9.910 -1.301 1.00 0.00 C ATOM 681 CG GLU A 52 9.643 10.604 -1.120 1.00 0.00 C ATOM 682 CD GLU A 52 10.107 11.314 -2.377 1.00 0.00 C ATOM 683 OE1 GLU A 52 9.684 10.905 -3.479 1.00 0.00 O ATOM 684 OE2 GLU A 52 10.892 12.277 -2.260 1.00 0.00 O ATOM 0 H GLU A 52 8.786 8.631 1.586 1.00 0.00 H new ATOM 0 HA GLU A 52 7.618 10.301 0.699 1.00 0.00 H new ATOM 0 HB2 GLU A 52 8.436 9.044 -1.950 1.00 0.00 H new ATOM 0 HB3 GLU A 52 7.618 10.588 -1.810 1.00 0.00 H new ATOM 0 HG2 GLU A 52 9.567 11.326 -0.307 1.00 0.00 H new ATOM 0 HG3 GLU A 52 10.392 9.869 -0.825 1.00 0.00 H new ATOM 691 N ARG A 53 5.686 8.257 0.740 1.00 0.00 N ATOM 692 CA ARG A 53 4.335 7.722 0.622 1.00 0.00 C ATOM 693 C ARG A 53 4.249 6.713 -0.520 1.00 0.00 C ATOM 694 O ARG A 53 3.268 6.686 -1.264 1.00 0.00 O ATOM 695 CB ARG A 53 3.333 8.854 0.393 1.00 0.00 C ATOM 696 CG ARG A 53 3.055 9.681 1.637 1.00 0.00 C ATOM 697 CD ARG A 53 1.645 10.252 1.623 1.00 0.00 C ATOM 698 NE ARG A 53 1.437 11.226 2.692 1.00 0.00 N ATOM 699 CZ ARG A 53 1.711 12.520 2.570 1.00 0.00 C ATOM 700 NH1 ARG A 53 2.201 12.993 1.433 1.00 0.00 N ATOM 701 NH2 ARG A 53 1.495 13.343 3.588 1.00 0.00 N ATOM 0 H ARG A 53 6.146 8.050 1.627 1.00 0.00 H new ATOM 0 HA ARG A 53 4.090 7.213 1.554 1.00 0.00 H new ATOM 0 HB2 ARG A 53 3.711 9.509 -0.392 1.00 0.00 H new ATOM 0 HB3 ARG A 53 2.396 8.431 0.031 1.00 0.00 H new ATOM 0 HG2 ARG A 53 3.189 9.062 2.524 1.00 0.00 H new ATOM 0 HG3 ARG A 53 3.778 10.494 1.703 1.00 0.00 H new ATOM 0 HD2 ARG A 53 1.455 10.725 0.660 1.00 0.00 H new ATOM 0 HD3 ARG A 53 0.925 9.441 1.727 1.00 0.00 H new ATOM 0 HE ARG A 53 1.061 10.894 3.580 1.00 0.00 H new ATOM 0 HH11 ARG A 53 2.369 12.363 0.649 1.00 0.00 H new ATOM 0 HH12 ARG A 53 2.410 13.987 1.342 1.00 0.00 H new ATOM 0 HH21 ARG A 53 1.118 12.982 4.465 1.00 0.00 H new ATOM 0 HH22 ARG A 53 1.706 14.337 3.494 1.00 0.00 H new ATOM 715 N ARG A 54 5.281 5.886 -0.652 1.00 0.00 N ATOM 716 CA ARG A 54 5.322 4.877 -1.703 1.00 0.00 C ATOM 717 C ARG A 54 5.708 3.515 -1.135 1.00 0.00 C ATOM 718 O ARG A 54 5.980 3.383 0.058 1.00 0.00 O ATOM 719 CB ARG A 54 6.314 5.286 -2.794 1.00 0.00 C ATOM 720 CG ARG A 54 5.759 6.312 -3.768 1.00 0.00 C ATOM 721 CD ARG A 54 6.350 6.137 -5.158 1.00 0.00 C ATOM 722 NE ARG A 54 5.469 6.662 -6.198 1.00 0.00 N ATOM 723 CZ ARG A 54 4.276 6.149 -6.478 1.00 0.00 C ATOM 724 NH1 ARG A 54 3.824 5.104 -5.799 1.00 0.00 N ATOM 725 NH2 ARG A 54 3.532 6.683 -7.438 1.00 0.00 N ATOM 0 H ARG A 54 6.100 5.895 -0.044 1.00 0.00 H new ATOM 0 HA ARG A 54 4.325 4.801 -2.137 1.00 0.00 H new ATOM 0 HB2 ARG A 54 7.211 5.691 -2.325 1.00 0.00 H new ATOM 0 HB3 ARG A 54 6.618 4.398 -3.349 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.674 6.218 -3.818 1.00 0.00 H new ATOM 0 HG3 ARG A 54 5.975 7.316 -3.403 1.00 0.00 H new ATOM 0 HD2 ARG A 54 7.313 6.645 -5.209 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.537 5.079 -5.342 1.00 0.00 H new ATOM 0 HE ARG A 54 5.787 7.466 -6.739 1.00 0.00 H new ATOM 0 HH11 ARG A 54 4.393 4.692 -5.059 1.00 0.00 H new ATOM 0 HH12 ARG A 54 2.908 4.712 -6.016 1.00 0.00 H new ATOM 0 HH21 ARG A 54 3.876 7.488 -7.962 1.00 0.00 H new ATOM 0 HH22 ARG A 54 2.616 6.289 -7.652 1.00 0.00 H new ATOM 739 N ALA A 55 5.728 2.504 -1.997 1.00 0.00 N ATOM 740 CA ALA A 55 6.082 1.152 -1.582 1.00 0.00 C ATOM 741 C ALA A 55 7.178 0.574 -2.470 1.00 0.00 C ATOM 742 O ALA A 55 6.976 0.368 -3.667 1.00 0.00 O ATOM 743 CB ALA A 55 4.853 0.255 -1.604 1.00 0.00 C ATOM 0 H ALA A 55 5.503 2.596 -2.988 1.00 0.00 H new ATOM 0 HA ALA A 55 6.465 1.200 -0.563 1.00 0.00 H new ATOM 0 HB1 ALA A 55 5.132 -0.752 -1.292 1.00 0.00 H new ATOM 0 HB2 ALA A 55 4.101 0.651 -0.922 1.00 0.00 H new ATOM 0 HB3 ALA A 55 4.445 0.222 -2.614 1.00 0.00 H new ATOM 749 N TYR A 56 8.338 0.314 -1.877 1.00 0.00 N ATOM 750 CA TYR A 56 9.467 -0.238 -2.616 1.00 0.00 C ATOM 751 C TYR A 56 9.925 -1.558 -2.005 1.00 0.00 C ATOM 752 O TYR A 56 10.297 -1.618 -0.832 1.00 0.00 O ATOM 753 CB TYR A 56 10.628 0.759 -2.634 1.00 0.00 C ATOM 754 CG TYR A 56 10.315 2.040 -3.373 1.00 0.00 C ATOM 755 CD1 TYR A 56 10.532 2.147 -4.741 1.00 0.00 C ATOM 756 CD2 TYR A 56 9.801 3.144 -2.704 1.00 0.00 C ATOM 757 CE1 TYR A 56 10.248 3.315 -5.421 1.00 0.00 C ATOM 758 CE2 TYR A 56 9.513 4.316 -3.375 1.00 0.00 C ATOM 759 CZ TYR A 56 9.738 4.397 -4.733 1.00 0.00 C ATOM 760 OH TYR A 56 9.453 5.563 -5.406 1.00 0.00 O ATOM 0 H TYR A 56 8.521 0.477 -0.887 1.00 0.00 H new ATOM 0 HA TYR A 56 9.142 -0.426 -3.639 1.00 0.00 H new ATOM 0 HB2 TYR A 56 10.905 1.000 -1.608 1.00 0.00 H new ATOM 0 HB3 TYR A 56 11.495 0.286 -3.095 1.00 0.00 H new ATOM 0 HD1 TYR A 56 10.930 1.302 -5.282 1.00 0.00 H new ATOM 0 HD2 TYR A 56 9.624 3.084 -1.640 1.00 0.00 H new ATOM 0 HE1 TYR A 56 10.424 3.381 -6.485 1.00 0.00 H new ATOM 0 HE2 TYR A 56 9.114 5.164 -2.839 1.00 0.00 H new ATOM 0 HH TYR A 56 9.438 5.389 -6.370 1.00 0.00 H new ATOM 770 N CYS A 57 9.896 -2.616 -2.808 1.00 0.00 N ATOM 771 CA CYS A 57 10.308 -3.937 -2.349 1.00 0.00 C ATOM 772 C CYS A 57 11.816 -3.987 -2.118 1.00 0.00 C ATOM 773 O CYS A 57 12.581 -3.308 -2.802 1.00 0.00 O ATOM 774 CB CYS A 57 9.902 -5.004 -3.368 1.00 0.00 C ATOM 775 SG CYS A 57 10.618 -4.760 -5.026 1.00 0.00 S ATOM 0 H CYS A 57 9.591 -2.584 -3.781 1.00 0.00 H new ATOM 0 HA CYS A 57 9.806 -4.138 -1.403 1.00 0.00 H new ATOM 0 HB2 CYS A 57 10.204 -5.982 -2.994 1.00 0.00 H new ATOM 0 HB3 CYS A 57 8.815 -5.017 -3.452 1.00 0.00 H new ATOM 0 HG CYS A 57 10.151 -3.663 -5.543 1.00 0.00 H new ATOM 780 N GLU A 58 12.234 -4.796 -1.149 1.00 0.00 N ATOM 781 CA GLU A 58 13.649 -4.934 -0.828 1.00 0.00 C ATOM 782 C GLU A 58 14.506 -4.822 -2.085 1.00 0.00 C ATOM 783 O GLU A 58 15.336 -3.922 -2.205 1.00 0.00 O ATOM 784 CB GLU A 58 13.910 -6.275 -0.138 1.00 0.00 C ATOM 785 CG GLU A 58 15.277 -6.365 0.520 1.00 0.00 C ATOM 786 CD GLU A 58 15.343 -7.446 1.581 1.00 0.00 C ATOM 787 OE1 GLU A 58 14.933 -8.589 1.291 1.00 0.00 O ATOM 788 OE2 GLU A 58 15.805 -7.148 2.702 1.00 0.00 O ATOM 0 H GLU A 58 11.613 -5.365 -0.574 1.00 0.00 H new ATOM 0 HA GLU A 58 13.921 -4.125 -0.150 1.00 0.00 H new ATOM 0 HB2 GLU A 58 13.141 -6.442 0.617 1.00 0.00 H new ATOM 0 HB3 GLU A 58 13.816 -7.076 -0.871 1.00 0.00 H new ATOM 0 HG2 GLU A 58 16.031 -6.563 -0.242 1.00 0.00 H new ATOM 0 HG3 GLU A 58 15.523 -5.403 0.970 1.00 0.00 H new ATOM 795 N GLY A 59 14.298 -5.743 -3.021 1.00 0.00 N ATOM 796 CA GLY A 59 15.059 -5.731 -4.257 1.00 0.00 C ATOM 797 C GLY A 59 15.264 -4.329 -4.797 1.00 0.00 C ATOM 798 O GLY A 59 16.398 -3.871 -4.940 1.00 0.00 O ATOM 0 H GLY A 59 13.616 -6.498 -2.945 1.00 0.00 H new ATOM 0 HA2 GLY A 59 16.029 -6.197 -4.087 1.00 0.00 H new ATOM 0 HA3 GLY A 59 14.542 -6.333 -5.004 1.00 0.00 H new ATOM 802 N CYS A 60 14.165 -3.647 -5.101 1.00 0.00 N ATOM 803 CA CYS A 60 14.228 -2.291 -5.631 1.00 0.00 C ATOM 804 C CYS A 60 14.929 -1.355 -4.649 1.00 0.00 C ATOM 805 O CYS A 60 15.938 -0.733 -4.981 1.00 0.00 O ATOM 806 CB CYS A 60 12.820 -1.772 -5.930 1.00 0.00 C ATOM 807 SG CYS A 60 12.163 -2.296 -7.547 1.00 0.00 S ATOM 0 H CYS A 60 13.219 -4.012 -4.989 1.00 0.00 H new ATOM 0 HA CYS A 60 14.803 -2.316 -6.556 1.00 0.00 H new ATOM 0 HB2 CYS A 60 12.144 -2.115 -5.147 1.00 0.00 H new ATOM 0 HB3 CYS A 60 12.829 -0.683 -5.889 1.00 0.00 H new ATOM 0 HG CYS A 60 12.590 -1.488 -8.471 1.00 0.00 H new ATOM 812 N TYR A 61 14.386 -1.262 -3.440 1.00 0.00 N ATOM 813 CA TYR A 61 14.957 -0.402 -2.411 1.00 0.00 C ATOM 814 C TYR A 61 16.481 -0.482 -2.417 1.00 0.00 C ATOM 815 O TYR A 61 17.168 0.531 -2.285 1.00 0.00 O ATOM 816 CB TYR A 61 14.420 -0.793 -1.033 1.00 0.00 C ATOM 817 CG TYR A 61 14.949 0.069 0.091 1.00 0.00 C ATOM 818 CD1 TYR A 61 14.301 1.243 0.456 1.00 0.00 C ATOM 819 CD2 TYR A 61 16.097 -0.290 0.787 1.00 0.00 C ATOM 820 CE1 TYR A 61 14.781 2.034 1.481 1.00 0.00 C ATOM 821 CE2 TYR A 61 16.583 0.495 1.815 1.00 0.00 C ATOM 822 CZ TYR A 61 15.922 1.656 2.158 1.00 0.00 C ATOM 823 OH TYR A 61 16.404 2.440 3.181 1.00 0.00 O ATOM 0 H TYR A 61 13.552 -1.771 -3.149 1.00 0.00 H new ATOM 0 HA TYR A 61 14.664 0.625 -2.629 1.00 0.00 H new ATOM 0 HB2 TYR A 61 13.332 -0.731 -1.046 1.00 0.00 H new ATOM 0 HB3 TYR A 61 14.678 -1.833 -0.834 1.00 0.00 H new ATOM 0 HD1 TYR A 61 13.407 1.542 -0.071 1.00 0.00 H new ATOM 0 HD2 TYR A 61 16.618 -1.198 0.520 1.00 0.00 H new ATOM 0 HE1 TYR A 61 14.266 2.944 1.751 1.00 0.00 H new ATOM 0 HE2 TYR A 61 17.476 0.201 2.347 1.00 0.00 H new ATOM 0 HH TYR A 61 17.213 2.031 3.553 1.00 0.00 H new ATOM 833 N VAL A 62 17.002 -1.695 -2.571 1.00 0.00 N ATOM 834 CA VAL A 62 18.444 -1.910 -2.596 1.00 0.00 C ATOM 835 C VAL A 62 19.042 -1.467 -3.927 1.00 0.00 C ATOM 836 O VAL A 62 20.136 -0.905 -3.970 1.00 0.00 O ATOM 837 CB VAL A 62 18.795 -3.390 -2.355 1.00 0.00 C ATOM 838 CG1 VAL A 62 20.296 -3.609 -2.469 1.00 0.00 C ATOM 839 CG2 VAL A 62 18.283 -3.844 -0.996 1.00 0.00 C ATOM 0 H VAL A 62 16.447 -2.544 -2.680 1.00 0.00 H new ATOM 0 HA VAL A 62 18.868 -1.309 -1.792 1.00 0.00 H new ATOM 0 HB VAL A 62 18.306 -3.991 -3.122 1.00 0.00 H new ATOM 0 HG11 VAL A 62 20.524 -4.661 -2.296 1.00 0.00 H new ATOM 0 HG12 VAL A 62 20.630 -3.325 -3.467 1.00 0.00 H new ATOM 0 HG13 VAL A 62 20.810 -2.999 -1.726 1.00 0.00 H new ATOM 0 HG21 VAL A 62 18.540 -4.892 -0.842 1.00 0.00 H new ATOM 0 HG22 VAL A 62 18.742 -3.239 -0.214 1.00 0.00 H new ATOM 0 HG23 VAL A 62 17.200 -3.726 -0.957 1.00 0.00 H new ATOM 849 N ALA A 63 18.317 -1.724 -5.010 1.00 0.00 N ATOM 850 CA ALA A 63 18.775 -1.350 -6.342 1.00 0.00 C ATOM 851 C ALA A 63 18.972 0.158 -6.451 1.00 0.00 C ATOM 852 O ALA A 63 19.914 0.628 -7.091 1.00 0.00 O ATOM 853 CB ALA A 63 17.788 -1.833 -7.395 1.00 0.00 C ATOM 0 H ALA A 63 17.410 -2.190 -4.991 1.00 0.00 H new ATOM 0 HA ALA A 63 19.738 -1.830 -6.516 1.00 0.00 H new ATOM 0 HB1 ALA A 63 18.143 -1.547 -8.385 1.00 0.00 H new ATOM 0 HB2 ALA A 63 17.700 -2.918 -7.341 1.00 0.00 H new ATOM 0 HB3 ALA A 63 16.813 -1.381 -7.214 1.00 0.00 H new ATOM 859 N THR A 64 18.076 0.915 -5.824 1.00 0.00 N ATOM 860 CA THR A 64 18.151 2.370 -5.852 1.00 0.00 C ATOM 861 C THR A 64 19.429 2.868 -5.187 1.00 0.00 C ATOM 862 O THR A 64 20.096 3.768 -5.698 1.00 0.00 O ATOM 863 CB THR A 64 16.938 3.008 -5.150 1.00 0.00 C ATOM 864 OG1 THR A 64 16.919 2.633 -3.768 1.00 0.00 O ATOM 865 CG2 THR A 64 15.639 2.578 -5.815 1.00 0.00 C ATOM 0 H THR A 64 17.290 0.544 -5.291 1.00 0.00 H new ATOM 0 HA THR A 64 18.152 2.666 -6.901 1.00 0.00 H new ATOM 0 HB THR A 64 17.028 4.091 -5.231 1.00 0.00 H new ATOM 0 HG1 THR A 64 17.082 1.670 -3.688 1.00 0.00 H new ATOM 0 HG21 THR A 64 14.797 3.041 -5.302 1.00 0.00 H new ATOM 0 HG22 THR A 64 15.644 2.891 -6.859 1.00 0.00 H new ATOM 0 HG23 THR A 64 15.544 1.493 -5.761 1.00 0.00 H new ATOM 873 N LEU A 65 19.765 2.277 -4.046 1.00 0.00 N ATOM 874 CA LEU A 65 20.965 2.661 -3.311 1.00 0.00 C ATOM 875 C LEU A 65 22.213 2.473 -4.168 1.00 0.00 C ATOM 876 O LEU A 65 23.034 3.381 -4.293 1.00 0.00 O ATOM 877 CB LEU A 65 21.086 1.837 -2.028 1.00 0.00 C ATOM 878 CG LEU A 65 19.897 1.909 -1.069 1.00 0.00 C ATOM 879 CD1 LEU A 65 20.049 0.888 0.048 1.00 0.00 C ATOM 880 CD2 LEU A 65 19.759 3.312 -0.496 1.00 0.00 C ATOM 0 H LEU A 65 19.224 1.530 -3.610 1.00 0.00 H new ATOM 0 HA LEU A 65 20.880 3.716 -3.052 1.00 0.00 H new ATOM 0 HB2 LEU A 65 21.242 0.794 -2.303 1.00 0.00 H new ATOM 0 HB3 LEU A 65 21.978 2.163 -1.494 1.00 0.00 H new ATOM 0 HG LEU A 65 18.990 1.674 -1.627 1.00 0.00 H new ATOM 0 HD11 LEU A 65 19.194 0.954 0.720 1.00 0.00 H new ATOM 0 HD12 LEU A 65 20.098 -0.114 -0.379 1.00 0.00 H new ATOM 0 HD13 LEU A 65 20.964 1.091 0.604 1.00 0.00 H new ATOM 0 HD21 LEU A 65 18.908 3.345 0.184 1.00 0.00 H new ATOM 0 HD22 LEU A 65 20.667 3.575 0.046 1.00 0.00 H new ATOM 0 HD23 LEU A 65 19.603 4.023 -1.308 1.00 0.00 H new ATOM 892 N GLU A 66 22.346 1.290 -4.759 1.00 0.00 N ATOM 893 CA GLU A 66 23.493 0.985 -5.607 1.00 0.00 C ATOM 894 C GLU A 66 23.478 1.838 -6.871 1.00 0.00 C ATOM 895 O GLU A 66 24.511 2.353 -7.298 1.00 0.00 O ATOM 896 CB GLU A 66 23.499 -0.499 -5.980 1.00 0.00 C ATOM 897 CG GLU A 66 22.237 -0.952 -6.695 1.00 0.00 C ATOM 898 CD GLU A 66 22.279 -2.419 -7.079 1.00 0.00 C ATOM 899 OE1 GLU A 66 22.964 -3.195 -6.381 1.00 0.00 O ATOM 900 OE2 GLU A 66 21.628 -2.790 -8.078 1.00 0.00 O ATOM 0 H GLU A 66 21.675 0.528 -4.667 1.00 0.00 H new ATOM 0 HA GLU A 66 24.398 1.215 -5.046 1.00 0.00 H new ATOM 0 HB2 GLU A 66 24.360 -0.701 -6.617 1.00 0.00 H new ATOM 0 HB3 GLU A 66 23.626 -1.092 -5.074 1.00 0.00 H new ATOM 0 HG2 GLU A 66 21.375 -0.773 -6.052 1.00 0.00 H new ATOM 0 HG3 GLU A 66 22.096 -0.349 -7.592 1.00 0.00 H new