USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 292 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 : X 16 GLN : amide:sc= -0.527 X(o=-0.53,f=-0.27) USER MOD Single : X 25 TYR OH : rot 180:sc= 0 USER MOD Single : X 52 SER OG : rot 180:sc= 0 USER MOD Single : X 60 MET CE :methyl 137:sc= -2.2 (180deg=-3.56!) USER MOD Single : X 61 TYR OH : rot -117:sc= 1.3 USER MOD ----------------------------------------------------------------- ATOM 60 N LEU X 6 34.962 -9.981 17.474 1.00 0.00 N ATOM 61 CA LEU X 6 33.985 -9.690 16.430 1.00 0.00 C ATOM 62 C LEU X 6 34.631 -9.785 15.052 1.00 0.00 C ATOM 63 O LEU X 6 35.634 -9.125 14.779 1.00 0.00 O ATOM 64 CB LEU X 6 33.419 -8.282 16.632 1.00 0.00 C ATOM 65 CG LEU X 6 32.764 -8.182 18.011 1.00 0.00 C ATOM 66 CD1 LEU X 6 32.305 -6.744 18.251 1.00 0.00 C ATOM 67 CD2 LEU X 6 31.552 -9.117 18.075 1.00 0.00 C ATOM 0 HA LEU X 6 33.180 -10.422 16.493 1.00 0.00 H new ATOM 0 HB2 LEU X 6 34.215 -7.543 16.543 1.00 0.00 H new ATOM 0 HB3 LEU X 6 32.688 -8.058 15.855 1.00 0.00 H new ATOM 0 HG LEU X 6 33.486 -8.470 18.775 1.00 0.00 H new ATOM 0 HD11 LEU X 6 31.838 -6.670 19.233 1.00 0.00 H new ATOM 0 HD12 LEU X 6 33.165 -6.075 18.207 1.00 0.00 H new ATOM 0 HD13 LEU X 6 31.584 -6.459 17.484 1.00 0.00 H new ATOM 0 HD21 LEU X 6 31.087 -9.044 19.058 1.00 0.00 H new ATOM 0 HD22 LEU X 6 30.830 -8.830 17.310 1.00 0.00 H new ATOM 0 HD23 LEU X 6 31.875 -10.144 17.902 1.00 0.00 H new ATOM 79 N CYS X 7 34.047 -10.605 14.184 1.00 0.00 N ATOM 80 CA CYS X 7 34.576 -10.770 12.836 1.00 0.00 C ATOM 81 C CYS X 7 33.499 -11.328 11.908 1.00 0.00 C ATOM 82 O CYS X 7 32.758 -12.238 12.281 1.00 0.00 O ATOM 83 CB CYS X 7 35.780 -11.713 12.855 1.00 0.00 C ATOM 84 SG CYS X 7 36.610 -11.668 11.247 1.00 0.00 S ATOM 0 H CYS X 7 33.216 -11.160 14.387 1.00 0.00 H new ATOM 0 HA CYS X 7 34.891 -9.795 12.466 1.00 0.00 H new ATOM 0 HB2 CYS X 7 36.474 -11.418 13.642 1.00 0.00 H new ATOM 0 HB3 CYS X 7 35.456 -12.729 13.080 1.00 0.00 H new ATOM 89 N GLY X 8 33.420 -10.781 10.699 1.00 0.00 N ATOM 90 CA GLY X 8 32.427 -11.240 9.732 1.00 0.00 C ATOM 91 C GLY X 8 31.237 -10.288 9.672 1.00 0.00 C ATOM 92 O GLY X 8 31.378 -9.085 9.895 1.00 0.00 O ATOM 0 H GLY X 8 34.023 -10.028 10.367 1.00 0.00 H new ATOM 0 HA2 GLY X 8 32.884 -11.318 8.746 1.00 0.00 H new ATOM 0 HA3 GLY X 8 32.084 -12.238 10.004 1.00 0.00 H new ATOM 96 N ALA X 9 30.067 -10.837 9.367 1.00 0.00 N ATOM 97 CA ALA X 9 28.853 -10.034 9.279 1.00 0.00 C ATOM 98 C ALA X 9 28.557 -9.368 10.614 1.00 0.00 C ATOM 99 O ALA X 9 28.087 -8.234 10.655 1.00 0.00 O ATOM 100 CB ALA X 9 27.662 -10.903 8.873 1.00 0.00 C ATOM 0 H ALA X 9 29.933 -11.830 9.177 1.00 0.00 H new ATOM 0 HA ALA X 9 29.012 -9.267 8.521 1.00 0.00 H new ATOM 0 HB1 ALA X 9 26.765 -10.286 8.813 1.00 0.00 H new ATOM 0 HB2 ALA X 9 27.857 -11.356 7.901 1.00 0.00 H new ATOM 0 HB3 ALA X 9 27.514 -11.687 9.616 1.00 0.00 H new ATOM 106 N GLU X 10 28.816 -10.082 11.700 1.00 0.00 N ATOM 107 CA GLU X 10 28.552 -9.546 13.026 1.00 0.00 C ATOM 108 C GLU X 10 29.364 -8.277 13.256 1.00 0.00 C ATOM 109 O GLU X 10 28.859 -7.299 13.803 1.00 0.00 O ATOM 110 CB GLU X 10 28.928 -10.583 14.086 1.00 0.00 C ATOM 111 CG GLU X 10 27.938 -11.747 14.034 1.00 0.00 C ATOM 112 CD GLU X 10 28.413 -12.876 14.943 1.00 0.00 C ATOM 113 OE1 GLU X 10 29.565 -12.846 15.341 1.00 0.00 O ATOM 114 OE2 GLU X 10 27.617 -13.756 15.228 1.00 0.00 O ATOM 0 H GLU X 10 29.205 -11.025 11.690 1.00 0.00 H new ATOM 0 HA GLU X 10 27.491 -9.310 13.101 1.00 0.00 H new ATOM 0 HB2 GLU X 10 29.941 -10.945 13.912 1.00 0.00 H new ATOM 0 HB3 GLU X 10 28.918 -10.127 15.076 1.00 0.00 H new ATOM 0 HG2 GLU X 10 26.950 -11.409 14.346 1.00 0.00 H new ATOM 0 HG3 GLU X 10 27.843 -12.109 13.010 1.00 0.00 H new ATOM 121 N LEU X 11 30.621 -8.292 12.824 1.00 0.00 N ATOM 122 CA LEU X 11 31.476 -7.125 12.986 1.00 0.00 C ATOM 123 C LEU X 11 30.907 -5.937 12.214 1.00 0.00 C ATOM 124 O LEU X 11 30.807 -4.832 12.744 1.00 0.00 O ATOM 125 CB LEU X 11 32.892 -7.440 12.494 1.00 0.00 C ATOM 126 CG LEU X 11 33.776 -6.193 12.603 1.00 0.00 C ATOM 127 CD1 LEU X 11 33.856 -5.734 14.061 1.00 0.00 C ATOM 128 CD2 LEU X 11 35.181 -6.530 12.102 1.00 0.00 C ATOM 0 H LEU X 11 31.064 -9.088 12.365 1.00 0.00 H new ATOM 0 HA LEU X 11 31.516 -6.866 14.044 1.00 0.00 H new ATOM 0 HB2 LEU X 11 33.319 -8.251 13.084 1.00 0.00 H new ATOM 0 HB3 LEU X 11 32.858 -7.782 11.460 1.00 0.00 H new ATOM 0 HG LEU X 11 33.347 -5.393 12.000 1.00 0.00 H new ATOM 0 HD11 LEU X 11 34.486 -4.847 14.129 1.00 0.00 H new ATOM 0 HD12 LEU X 11 32.856 -5.497 14.423 1.00 0.00 H new ATOM 0 HD13 LEU X 11 34.283 -6.530 14.670 1.00 0.00 H new ATOM 0 HD21 LEU X 11 35.815 -5.647 12.177 1.00 0.00 H new ATOM 0 HD22 LEU X 11 35.601 -7.331 12.710 1.00 0.00 H new ATOM 0 HD23 LEU X 11 35.129 -6.852 11.062 1.00 0.00 H new ATOM 140 N VAL X 12 30.527 -6.179 10.965 1.00 0.00 N ATOM 141 CA VAL X 12 29.959 -5.122 10.135 1.00 0.00 C ATOM 142 C VAL X 12 28.668 -4.583 10.741 1.00 0.00 C ATOM 143 O VAL X 12 28.465 -3.372 10.825 1.00 0.00 O ATOM 144 CB VAL X 12 29.696 -5.657 8.727 1.00 0.00 C ATOM 145 CG1 VAL X 12 28.773 -4.693 7.974 1.00 0.00 C ATOM 146 CG2 VAL X 12 31.025 -5.743 7.974 1.00 0.00 C ATOM 0 H VAL X 12 30.600 -7.088 10.508 1.00 0.00 H new ATOM 0 HA VAL X 12 30.675 -4.302 10.083 1.00 0.00 H new ATOM 0 HB VAL X 12 29.229 -6.640 8.794 1.00 0.00 H new ATOM 0 HG11 VAL X 12 28.587 -5.076 6.971 1.00 0.00 H new ATOM 0 HG12 VAL X 12 27.828 -4.602 8.509 1.00 0.00 H new ATOM 0 HG13 VAL X 12 29.247 -3.714 7.906 1.00 0.00 H new ATOM 0 HG21 VAL X 12 30.849 -6.124 6.968 1.00 0.00 H new ATOM 0 HG22 VAL X 12 31.474 -4.752 7.914 1.00 0.00 H new ATOM 0 HG23 VAL X 12 31.700 -6.415 8.503 1.00 0.00 H new ATOM 156 N ASP X 13 27.807 -5.496 11.168 1.00 0.00 N ATOM 157 CA ASP X 13 26.539 -5.119 11.777 1.00 0.00 C ATOM 158 C ASP X 13 26.778 -4.326 13.056 1.00 0.00 C ATOM 159 O ASP X 13 26.071 -3.361 13.341 1.00 0.00 O ATOM 160 CB ASP X 13 25.714 -6.375 12.074 1.00 0.00 C ATOM 161 CG ASP X 13 25.160 -6.954 10.777 1.00 0.00 C ATOM 162 OD1 ASP X 13 25.192 -6.254 9.777 1.00 0.00 O ATOM 163 OD2 ASP X 13 24.715 -8.090 10.801 1.00 0.00 O ATOM 0 H ASP X 13 27.963 -6.502 11.104 1.00 0.00 H new ATOM 0 HA ASP X 13 25.986 -4.488 11.081 1.00 0.00 H new ATOM 0 HB2 ASP X 13 26.334 -7.117 12.577 1.00 0.00 H new ATOM 0 HB3 ASP X 13 24.896 -6.131 12.752 1.00 0.00 H new ATOM 168 N ALA X 14 27.785 -4.735 13.822 1.00 0.00 N ATOM 169 CA ALA X 14 28.106 -4.047 15.064 1.00 0.00 C ATOM 170 C ALA X 14 28.482 -2.597 14.780 1.00 0.00 C ATOM 171 O ALA X 14 28.104 -1.692 15.525 1.00 0.00 O ATOM 172 CB ALA X 14 29.266 -4.752 15.769 1.00 0.00 C ATOM 0 H ALA X 14 28.386 -5.531 13.606 1.00 0.00 H new ATOM 0 HA ALA X 14 27.229 -4.067 15.711 1.00 0.00 H new ATOM 0 HB1 ALA X 14 29.499 -4.230 16.697 1.00 0.00 H new ATOM 0 HB2 ALA X 14 28.985 -5.781 15.992 1.00 0.00 H new ATOM 0 HB3 ALA X 14 30.142 -4.748 15.121 1.00 0.00 H new ATOM 178 N LEU X 15 29.228 -2.383 13.699 1.00 0.00 N ATOM 179 CA LEU X 15 29.644 -1.035 13.328 1.00 0.00 C ATOM 180 C LEU X 15 28.431 -0.160 13.037 1.00 0.00 C ATOM 181 O LEU X 15 28.371 0.992 13.468 1.00 0.00 O ATOM 182 CB LEU X 15 30.541 -1.090 12.089 1.00 0.00 C ATOM 183 CG LEU X 15 31.903 -1.682 12.460 1.00 0.00 C ATOM 184 CD1 LEU X 15 32.679 -2.022 11.186 1.00 0.00 C ATOM 185 CD2 LEU X 15 32.694 -0.653 13.272 1.00 0.00 C ATOM 0 H LEU X 15 29.554 -3.118 13.071 1.00 0.00 H new ATOM 0 HA LEU X 15 30.198 -0.604 14.162 1.00 0.00 H new ATOM 0 HB2 LEU X 15 30.070 -1.695 11.315 1.00 0.00 H new ATOM 0 HB3 LEU X 15 30.669 -0.089 11.677 1.00 0.00 H new ATOM 0 HG LEU X 15 31.758 -2.587 13.049 1.00 0.00 H new ATOM 0 HD11 LEU X 15 33.648 -2.443 11.452 1.00 0.00 H new ATOM 0 HD12 LEU X 15 32.116 -2.748 10.600 1.00 0.00 H new ATOM 0 HD13 LEU X 15 32.826 -1.117 10.597 1.00 0.00 H new ATOM 0 HD21 LEU X 15 33.665 -1.069 13.539 1.00 0.00 H new ATOM 0 HD22 LEU X 15 32.837 0.249 12.676 1.00 0.00 H new ATOM 0 HD23 LEU X 15 32.144 -0.405 14.179 1.00 0.00 H new ATOM 197 N GLN X 16 27.461 -0.716 12.318 1.00 0.00 N ATOM 198 CA GLN X 16 26.255 0.024 11.991 1.00 0.00 C ATOM 199 C GLN X 16 25.468 0.332 13.257 1.00 0.00 C ATOM 200 O GLN X 16 24.934 1.421 13.413 1.00 0.00 O ATOM 201 CB GLN X 16 25.393 -0.784 11.026 1.00 0.00 C ATOM 202 CG GLN X 16 24.216 0.069 10.558 1.00 0.00 C ATOM 203 CD GLN X 16 24.720 1.291 9.793 1.00 0.00 C ATOM 204 OE1 GLN X 16 25.476 1.154 8.832 1.00 0.00 O ATOM 205 NE2 GLN X 16 24.337 2.484 10.160 1.00 0.00 N ATOM 0 H GLN X 16 27.489 -1.669 11.955 1.00 0.00 H new ATOM 0 HA GLN X 16 26.537 0.963 11.515 1.00 0.00 H new ATOM 0 HB2 GLN X 16 25.988 -1.103 10.170 1.00 0.00 H new ATOM 0 HB3 GLN X 16 25.029 -1.687 11.516 1.00 0.00 H new ATOM 0 HG2 GLN X 16 23.560 -0.523 9.920 1.00 0.00 H new ATOM 0 HG3 GLN X 16 23.624 0.387 11.416 1.00 0.00 H new ATOM 0 HE21 GLN X 16 23.710 2.596 10.957 1.00 0.00 H new ATOM 0 HE22 GLN X 16 24.665 3.304 9.650 1.00 0.00 H new ATOM 214 N PHE X 17 25.404 -0.639 14.160 1.00 0.00 N ATOM 215 CA PHE X 17 24.685 -0.457 15.417 1.00 0.00 C ATOM 216 C PHE X 17 25.278 0.677 16.247 1.00 0.00 C ATOM 217 O PHE X 17 24.556 1.551 16.726 1.00 0.00 O ATOM 218 CB PHE X 17 24.751 -1.746 16.234 1.00 0.00 C ATOM 219 CG PHE X 17 24.256 -1.478 17.638 1.00 0.00 C ATOM 220 CD1 PHE X 17 22.884 -1.505 17.924 1.00 0.00 C ATOM 221 CD2 PHE X 17 25.180 -1.195 18.654 1.00 0.00 C ATOM 222 CE1 PHE X 17 22.438 -1.253 19.228 1.00 0.00 C ATOM 223 CE2 PHE X 17 24.732 -0.942 19.955 1.00 0.00 C ATOM 224 CZ PHE X 17 23.362 -0.972 20.244 1.00 0.00 C ATOM 0 H PHE X 17 25.838 -1.555 14.048 1.00 0.00 H new ATOM 0 HA PHE X 17 23.653 -0.206 15.174 1.00 0.00 H new ATOM 0 HB2 PHE X 17 24.143 -2.519 15.764 1.00 0.00 H new ATOM 0 HB3 PHE X 17 25.775 -2.119 16.263 1.00 0.00 H new ATOM 0 HD1 PHE X 17 22.172 -1.720 17.141 1.00 0.00 H new ATOM 0 HD2 PHE X 17 26.237 -1.172 18.432 1.00 0.00 H new ATOM 0 HE1 PHE X 17 21.381 -1.275 19.451 1.00 0.00 H new ATOM 0 HE2 PHE X 17 25.444 -0.723 20.737 1.00 0.00 H new ATOM 0 HZ PHE X 17 23.018 -0.779 21.249 1.00 0.00 H new ATOM 234 N VAL X 18 26.592 0.642 16.435 1.00 0.00 N ATOM 235 CA VAL X 18 27.265 1.658 17.235 1.00 0.00 C ATOM 236 C VAL X 18 27.142 3.035 16.588 1.00 0.00 C ATOM 237 O VAL X 18 26.818 4.020 17.252 1.00 0.00 O ATOM 238 CB VAL X 18 28.743 1.297 17.385 1.00 0.00 C ATOM 239 CG1 VAL X 18 29.476 2.440 18.082 1.00 0.00 C ATOM 240 CG2 VAL X 18 28.879 0.021 18.218 1.00 0.00 C ATOM 0 H VAL X 18 27.208 -0.073 16.048 1.00 0.00 H new ATOM 0 HA VAL X 18 26.789 1.693 18.215 1.00 0.00 H new ATOM 0 HB VAL X 18 29.177 1.132 16.399 1.00 0.00 H new ATOM 0 HG11 VAL X 18 30.530 2.184 18.190 1.00 0.00 H new ATOM 0 HG12 VAL X 18 29.382 3.349 17.487 1.00 0.00 H new ATOM 0 HG13 VAL X 18 29.040 2.605 19.067 1.00 0.00 H new ATOM 0 HG21 VAL X 18 29.933 -0.234 18.323 1.00 0.00 H new ATOM 0 HG22 VAL X 18 28.444 0.182 19.204 1.00 0.00 H new ATOM 0 HG23 VAL X 18 28.356 -0.796 17.720 1.00 0.00 H new ATOM 250 N CYS X 19 27.416 3.093 15.291 1.00 0.00 N ATOM 251 CA CYS X 19 27.346 4.349 14.554 1.00 0.00 C ATOM 252 C CYS X 19 25.905 4.840 14.475 1.00 0.00 C ATOM 253 O CYS X 19 25.639 6.040 14.553 1.00 0.00 O ATOM 254 CB CYS X 19 27.907 4.160 13.140 1.00 0.00 C ATOM 255 SG CYS X 19 29.685 3.801 13.213 1.00 0.00 S ATOM 0 H CYS X 19 27.688 2.287 14.728 1.00 0.00 H new ATOM 0 HA CYS X 19 27.943 5.094 15.081 1.00 0.00 H new ATOM 0 HB2 CYS X 19 27.384 3.345 12.640 1.00 0.00 H new ATOM 0 HB3 CYS X 19 27.734 5.060 12.549 1.00 0.00 H new ATOM 260 N GLY X 20 24.978 3.907 14.312 1.00 0.00 N ATOM 261 CA GLY X 20 23.569 4.254 14.215 1.00 0.00 C ATOM 262 C GLY X 20 23.319 5.160 13.017 1.00 0.00 C ATOM 263 O GLY X 20 23.731 4.856 11.896 1.00 0.00 O ATOM 0 H GLY X 20 25.175 2.909 14.244 1.00 0.00 H new ATOM 0 HA2 GLY X 20 22.972 3.347 14.122 1.00 0.00 H new ATOM 0 HA3 GLY X 20 23.249 4.755 15.129 1.00 0.00 H new ATOM 267 N ASP X 21 22.643 6.275 13.263 1.00 0.00 N ATOM 268 CA ASP X 21 22.333 7.224 12.202 1.00 0.00 C ATOM 269 C ASP X 21 23.609 7.717 11.536 1.00 0.00 C ATOM 270 O ASP X 21 23.632 7.969 10.329 1.00 0.00 O ATOM 271 CB ASP X 21 21.559 8.414 12.775 1.00 0.00 C ATOM 272 CG ASP X 21 20.148 7.983 13.156 1.00 0.00 C ATOM 273 OD1 ASP X 21 19.731 6.927 12.712 1.00 0.00 O ATOM 274 OD2 ASP X 21 19.505 8.715 13.893 1.00 0.00 O ATOM 0 H ASP X 21 22.300 6.544 14.185 1.00 0.00 H new ATOM 0 HA ASP X 21 21.720 6.719 11.456 1.00 0.00 H new ATOM 0 HB2 ASP X 21 22.077 8.808 13.650 1.00 0.00 H new ATOM 0 HB3 ASP X 21 21.517 9.218 12.041 1.00 0.00 H new ATOM 279 N ARG X 22 24.667 7.860 12.321 1.00 0.00 N ATOM 280 CA ARG X 22 25.935 8.331 11.786 1.00 0.00 C ATOM 281 C ARG X 22 26.457 7.367 10.721 1.00 0.00 C ATOM 282 O ARG X 22 27.008 7.792 9.704 1.00 0.00 O ATOM 283 CB ARG X 22 26.962 8.444 12.912 1.00 0.00 C ATOM 284 CG ARG X 22 26.539 9.558 13.871 1.00 0.00 C ATOM 285 CD ARG X 22 27.443 9.538 15.104 1.00 0.00 C ATOM 286 NE ARG X 22 27.246 8.304 15.861 1.00 0.00 N ATOM 287 CZ ARG X 22 28.003 8.004 16.921 1.00 0.00 C ATOM 288 NH1 ARG X 22 28.953 8.814 17.318 1.00 0.00 N ATOM 289 NH2 ARG X 22 27.794 6.892 17.568 1.00 0.00 N ATOM 0 H ARG X 22 24.673 7.659 13.321 1.00 0.00 H new ATOM 0 HA ARG X 22 25.777 9.310 11.333 1.00 0.00 H new ATOM 0 HB2 ARG X 22 27.038 7.497 13.447 1.00 0.00 H new ATOM 0 HB3 ARG X 22 27.948 8.658 12.500 1.00 0.00 H new ATOM 0 HG2 ARG X 22 26.605 10.526 13.374 1.00 0.00 H new ATOM 0 HG3 ARG X 22 25.499 9.422 14.167 1.00 0.00 H new ATOM 0 HD2 ARG X 22 28.486 9.622 14.799 1.00 0.00 H new ATOM 0 HD3 ARG X 22 27.225 10.399 15.736 1.00 0.00 H new ATOM 0 HE ARG X 22 26.513 7.656 15.574 1.00 0.00 H new ATOM 0 HH11 ARG X 22 29.122 9.686 16.817 1.00 0.00 H new ATOM 0 HH12 ARG X 22 29.523 8.573 18.129 1.00 0.00 H new ATOM 0 HH21 ARG X 22 27.056 6.256 17.265 1.00 0.00 H new ATOM 0 HH22 ARG X 22 28.368 6.657 18.378 1.00 0.00 H new ATOM 303 N GLY X 23 26.284 6.072 10.960 1.00 0.00 N ATOM 304 CA GLY X 23 26.745 5.062 10.011 1.00 0.00 C ATOM 305 C GLY X 23 28.269 5.057 9.920 1.00 0.00 C ATOM 306 O GLY X 23 28.949 5.748 10.680 1.00 0.00 O ATOM 0 H GLY X 23 25.832 5.698 11.794 1.00 0.00 H new ATOM 0 HA2 GLY X 23 26.392 4.078 10.320 1.00 0.00 H new ATOM 0 HA3 GLY X 23 26.318 5.259 9.028 1.00 0.00 H new ATOM 310 N PHE X 24 28.801 4.287 8.975 1.00 0.00 N ATOM 311 CA PHE X 24 30.247 4.211 8.785 1.00 0.00 C ATOM 312 C PHE X 24 30.574 3.869 7.334 1.00 0.00 C ATOM 313 O PHE X 24 29.715 3.402 6.587 1.00 0.00 O ATOM 314 CB PHE X 24 30.850 3.160 9.720 1.00 0.00 C ATOM 315 CG PHE X 24 30.372 1.790 9.317 1.00 0.00 C ATOM 316 CD1 PHE X 24 31.188 0.969 8.530 1.00 0.00 C ATOM 317 CD2 PHE X 24 29.108 1.345 9.719 1.00 0.00 C ATOM 318 CE1 PHE X 24 30.740 -0.298 8.147 1.00 0.00 C ATOM 319 CE2 PHE X 24 28.659 0.076 9.335 1.00 0.00 C ATOM 320 CZ PHE X 24 29.475 -0.744 8.550 1.00 0.00 C ATOM 0 H PHE X 24 28.257 3.710 8.333 1.00 0.00 H new ATOM 0 HA PHE X 24 30.679 5.183 9.022 1.00 0.00 H new ATOM 0 HB2 PHE X 24 31.938 3.203 9.678 1.00 0.00 H new ATOM 0 HB3 PHE X 24 30.562 3.368 10.751 1.00 0.00 H new ATOM 0 HD1 PHE X 24 32.163 1.314 8.219 1.00 0.00 H new ATOM 0 HD2 PHE X 24 28.479 1.980 10.325 1.00 0.00 H new ATOM 0 HE1 PHE X 24 31.369 -0.933 7.541 1.00 0.00 H new ATOM 0 HE2 PHE X 24 27.684 -0.269 9.645 1.00 0.00 H new ATOM 0 HZ PHE X 24 29.129 -1.723 8.254 1.00 0.00 H new ATOM 330 N TYR X 25 31.820 4.112 6.939 1.00 0.00 N ATOM 331 CA TYR X 25 32.243 3.831 5.571 1.00 0.00 C ATOM 332 C TYR X 25 33.705 3.397 5.546 1.00 0.00 C ATOM 333 O TYR X 25 34.419 3.527 6.540 1.00 0.00 O ATOM 334 CB TYR X 25 32.075 5.078 4.699 1.00 0.00 C ATOM 335 CG TYR X 25 33.104 6.108 5.093 1.00 0.00 C ATOM 336 CD1 TYR X 25 34.337 6.149 4.428 1.00 0.00 C ATOM 337 CD2 TYR X 25 32.835 7.018 6.121 1.00 0.00 C ATOM 338 CE1 TYR X 25 35.298 7.095 4.789 1.00 0.00 C ATOM 339 CE2 TYR X 25 33.798 7.968 6.483 1.00 0.00 C ATOM 340 CZ TYR X 25 35.029 8.007 5.818 1.00 0.00 C ATOM 341 OH TYR X 25 35.978 8.944 6.172 1.00 0.00 O ATOM 0 H TYR X 25 32.548 4.499 7.540 1.00 0.00 H new ATOM 0 HA TYR X 25 31.621 3.026 5.180 1.00 0.00 H new ATOM 0 HB2 TYR X 25 32.190 4.817 3.647 1.00 0.00 H new ATOM 0 HB3 TYR X 25 31.071 5.486 4.819 1.00 0.00 H new ATOM 0 HD1 TYR X 25 34.544 5.447 3.634 1.00 0.00 H new ATOM 0 HD2 TYR X 25 31.886 6.988 6.635 1.00 0.00 H new ATOM 0 HE1 TYR X 25 36.248 7.124 4.276 1.00 0.00 H new ATOM 0 HE2 TYR X 25 33.591 8.671 7.276 1.00 0.00 H new ATOM 0 HH TYR X 25 35.633 9.500 6.901 1.00 0.00 H new ATOM 613 N ILE X 44 39.686 -1.465 9.515 1.00 0.00 N ATOM 614 CA ILE X 44 39.004 -1.603 10.794 1.00 0.00 C ATOM 615 C ILE X 44 38.535 -3.039 11.001 1.00 0.00 C ATOM 616 O ILE X 44 38.498 -3.531 12.129 1.00 0.00 O ATOM 617 CB ILE X 44 37.803 -0.654 10.847 1.00 0.00 C ATOM 618 CG1 ILE X 44 36.769 -1.052 9.785 1.00 0.00 C ATOM 619 CG2 ILE X 44 38.269 0.777 10.581 1.00 0.00 C ATOM 620 CD1 ILE X 44 35.553 -0.126 9.878 1.00 0.00 C ATOM 0 HA ILE X 44 39.704 -1.348 11.589 1.00 0.00 H new ATOM 0 HB ILE X 44 37.347 -0.717 11.835 1.00 0.00 H new ATOM 0 HG12 ILE X 44 37.211 -0.989 8.791 1.00 0.00 H new ATOM 0 HG13 ILE X 44 36.462 -2.087 9.932 1.00 0.00 H new ATOM 0 HG21 ILE X 44 37.413 1.451 10.619 1.00 0.00 H new ATOM 0 HG22 ILE X 44 38.996 1.070 11.339 1.00 0.00 H new ATOM 0 HG23 ILE X 44 38.731 0.832 9.595 1.00 0.00 H new ATOM 0 HD11 ILE X 44 34.820 -0.411 9.123 1.00 0.00 H new ATOM 0 HD12 ILE X 44 35.106 -0.211 10.868 1.00 0.00 H new ATOM 0 HD13 ILE X 44 35.866 0.904 9.709 1.00 0.00 H new ATOM 632 N VAL X 45 38.183 -3.703 9.903 1.00 0.00 N ATOM 633 CA VAL X 45 37.719 -5.081 9.973 1.00 0.00 C ATOM 634 C VAL X 45 38.813 -5.995 10.495 1.00 0.00 C ATOM 635 O VAL X 45 38.580 -6.818 11.376 1.00 0.00 O ATOM 636 CB VAL X 45 37.275 -5.557 8.592 1.00 0.00 C ATOM 637 CG1 VAL X 45 37.021 -7.067 8.627 1.00 0.00 C ATOM 638 CG2 VAL X 45 35.989 -4.830 8.198 1.00 0.00 C ATOM 0 H VAL X 45 38.211 -3.311 8.962 1.00 0.00 H new ATOM 0 HA VAL X 45 36.874 -5.118 10.660 1.00 0.00 H new ATOM 0 HB VAL X 45 38.055 -5.341 7.862 1.00 0.00 H new ATOM 0 HG11 VAL X 45 36.704 -7.406 7.641 1.00 0.00 H new ATOM 0 HG12 VAL X 45 37.938 -7.584 8.911 1.00 0.00 H new ATOM 0 HG13 VAL X 45 36.240 -7.288 9.355 1.00 0.00 H new ATOM 0 HG21 VAL X 45 35.668 -5.167 7.212 1.00 0.00 H new ATOM 0 HG22 VAL X 45 35.209 -5.048 8.928 1.00 0.00 H new ATOM 0 HG23 VAL X 45 36.172 -3.756 8.173 1.00 0.00 H new ATOM 648 N ASP X 46 40.007 -5.845 9.938 1.00 0.00 N ATOM 649 CA ASP X 46 41.135 -6.662 10.351 1.00 0.00 C ATOM 650 C ASP X 46 41.504 -6.391 11.800 1.00 0.00 C ATOM 651 O ASP X 46 41.857 -7.307 12.533 1.00 0.00 O ATOM 652 CB ASP X 46 42.347 -6.381 9.464 1.00 0.00 C ATOM 653 CG ASP X 46 42.114 -6.943 8.067 1.00 0.00 C ATOM 654 OD1 ASP X 46 41.181 -7.713 7.908 1.00 0.00 O ATOM 655 OD2 ASP X 46 42.871 -6.594 7.177 1.00 0.00 O ATOM 0 H ASP X 46 40.217 -5.169 9.204 1.00 0.00 H new ATOM 0 HA ASP X 46 40.842 -7.707 10.251 1.00 0.00 H new ATOM 0 HB2 ASP X 46 42.525 -5.307 9.408 1.00 0.00 H new ATOM 0 HB3 ASP X 46 43.239 -6.830 9.901 1.00 0.00 H new ATOM 660 N GLU X 47 41.448 -5.126 12.208 1.00 0.00 N ATOM 661 CA GLU X 47 41.817 -4.780 13.574 1.00 0.00 C ATOM 662 C GLU X 47 40.912 -5.473 14.589 1.00 0.00 C ATOM 663 O GLU X 47 41.395 -6.102 15.526 1.00 0.00 O ATOM 664 CB GLU X 47 41.688 -3.268 13.757 1.00 0.00 C ATOM 665 CG GLU X 47 42.786 -2.557 12.967 1.00 0.00 C ATOM 666 CD GLU X 47 42.532 -1.052 12.965 1.00 0.00 C ATOM 667 OE1 GLU X 47 41.439 -0.655 13.339 1.00 0.00 O ATOM 668 OE2 GLU X 47 43.432 -0.319 12.588 1.00 0.00 O ATOM 0 H GLU X 47 41.157 -4.340 11.626 1.00 0.00 H new ATOM 0 HA GLU X 47 42.843 -5.108 13.743 1.00 0.00 H new ATOM 0 HB2 GLU X 47 40.708 -2.933 13.417 1.00 0.00 H new ATOM 0 HB3 GLU X 47 41.764 -3.012 14.814 1.00 0.00 H new ATOM 0 HG2 GLU X 47 43.760 -2.770 13.408 1.00 0.00 H new ATOM 0 HG3 GLU X 47 42.811 -2.932 11.944 1.00 0.00 H new ATOM 675 N CYS X 48 39.599 -5.355 14.403 1.00 0.00 N ATOM 676 CA CYS X 48 38.656 -5.982 15.323 1.00 0.00 C ATOM 677 C CYS X 48 38.632 -7.498 15.148 1.00 0.00 C ATOM 678 O CYS X 48 38.549 -8.245 16.123 1.00 0.00 O ATOM 679 CB CYS X 48 37.248 -5.439 15.089 1.00 0.00 C ATOM 680 SG CYS X 48 37.207 -3.696 15.561 1.00 0.00 S ATOM 0 H CYS X 48 39.170 -4.839 13.635 1.00 0.00 H new ATOM 0 HA CYS X 48 38.984 -5.748 16.336 1.00 0.00 H new ATOM 0 HB2 CYS X 48 36.970 -5.552 14.041 1.00 0.00 H new ATOM 0 HB3 CYS X 48 36.524 -6.005 15.674 1.00 0.00 H new ATOM 685 N CYS X 49 38.685 -7.938 13.891 1.00 0.00 N ATOM 686 CA CYS X 49 38.650 -9.362 13.579 1.00 0.00 C ATOM 687 C CYS X 49 39.837 -10.087 14.200 1.00 0.00 C ATOM 688 O CYS X 49 39.678 -11.138 14.819 1.00 0.00 O ATOM 689 CB CYS X 49 38.652 -9.579 12.060 1.00 0.00 C ATOM 690 SG CYS X 49 38.556 -11.351 11.700 1.00 0.00 S ATOM 0 H CYS X 49 38.752 -7.329 13.076 1.00 0.00 H new ATOM 0 HA CYS X 49 37.732 -9.772 13.999 1.00 0.00 H new ATOM 0 HB2 CYS X 49 37.808 -9.059 11.607 1.00 0.00 H new ATOM 0 HB3 CYS X 49 39.557 -9.157 11.623 1.00 0.00 H new ATOM 695 N PHE X 50 41.027 -9.522 14.032 1.00 0.00 N ATOM 696 CA PHE X 50 42.227 -10.133 14.584 1.00 0.00 C ATOM 697 C PHE X 50 42.447 -9.660 16.019 1.00 0.00 C ATOM 698 O PHE X 50 42.329 -10.436 16.966 1.00 0.00 O ATOM 699 CB PHE X 50 43.431 -9.762 13.718 1.00 0.00 C ATOM 700 CG PHE X 50 43.383 -10.556 12.436 1.00 0.00 C ATOM 701 CD1 PHE X 50 42.587 -10.106 11.375 1.00 0.00 C ATOM 702 CD2 PHE X 50 44.135 -11.728 12.298 1.00 0.00 C ATOM 703 CE1 PHE X 50 42.539 -10.828 10.177 1.00 0.00 C ATOM 704 CE2 PHE X 50 44.088 -12.453 11.100 1.00 0.00 C ATOM 705 CZ PHE X 50 43.290 -12.003 10.039 1.00 0.00 C ATOM 0 H PHE X 50 41.185 -8.652 13.524 1.00 0.00 H new ATOM 0 HA PHE X 50 42.108 -11.216 14.591 1.00 0.00 H new ATOM 0 HB2 PHE X 50 43.422 -8.694 13.499 1.00 0.00 H new ATOM 0 HB3 PHE X 50 44.357 -9.969 14.254 1.00 0.00 H new ATOM 0 HD1 PHE X 50 42.009 -9.200 11.482 1.00 0.00 H new ATOM 0 HD2 PHE X 50 44.751 -12.074 13.115 1.00 0.00 H new ATOM 0 HE1 PHE X 50 41.924 -10.480 9.360 1.00 0.00 H new ATOM 0 HE2 PHE X 50 44.667 -13.359 10.994 1.00 0.00 H new ATOM 0 HZ PHE X 50 43.254 -12.562 9.115 1.00 0.00 H new ATOM 715 N ARG X 51 42.765 -8.377 16.163 1.00 0.00 N ATOM 716 CA ARG X 51 43.002 -7.795 17.479 1.00 0.00 C ATOM 717 C ARG X 51 41.682 -7.462 18.164 1.00 0.00 C ATOM 718 O ARG X 51 40.635 -7.401 17.520 1.00 0.00 O ATOM 719 CB ARG X 51 43.846 -6.525 17.350 1.00 0.00 C ATOM 720 CG ARG X 51 45.248 -6.890 16.863 1.00 0.00 C ATOM 721 CD ARG X 51 46.091 -5.619 16.760 1.00 0.00 C ATOM 722 NE ARG X 51 47.436 -5.932 16.289 1.00 0.00 N ATOM 723 CZ ARG X 51 48.359 -4.983 16.123 1.00 0.00 C ATOM 724 NH1 ARG X 51 48.085 -3.727 16.379 1.00 0.00 N ATOM 725 NH2 ARG X 51 49.550 -5.307 15.703 1.00 0.00 N ATOM 0 H ARG X 51 42.864 -7.723 15.387 1.00 0.00 H new ATOM 0 HA ARG X 51 43.539 -8.526 18.084 1.00 0.00 H new ATOM 0 HB2 ARG X 51 43.376 -5.833 16.651 1.00 0.00 H new ATOM 0 HB3 ARG X 51 43.905 -6.016 18.312 1.00 0.00 H new ATOM 0 HG2 ARG X 51 45.713 -7.595 17.552 1.00 0.00 H new ATOM 0 HG3 ARG X 51 45.192 -7.383 15.893 1.00 0.00 H new ATOM 0 HD2 ARG X 51 45.615 -4.915 16.077 1.00 0.00 H new ATOM 0 HD3 ARG X 51 46.145 -5.132 17.734 1.00 0.00 H new ATOM 0 HE ARG X 51 47.677 -6.901 16.081 1.00 0.00 H new ATOM 0 HH11 ARG X 51 47.156 -3.465 16.710 1.00 0.00 H new ATOM 0 HH12 ARG X 51 48.800 -3.012 16.248 1.00 0.00 H new ATOM 0 HH21 ARG X 51 49.772 -6.282 15.503 1.00 0.00 H new ATOM 0 HH22 ARG X 51 50.259 -4.585 15.574 1.00 0.00 H new ATOM 739 N SER X 52 41.732 -7.245 19.471 1.00 0.00 N ATOM 740 CA SER X 52 40.524 -6.917 20.215 1.00 0.00 C ATOM 741 C SER X 52 40.352 -5.405 20.301 1.00 0.00 C ATOM 742 O SER X 52 40.974 -4.745 21.133 1.00 0.00 O ATOM 743 CB SER X 52 40.606 -7.505 21.623 1.00 0.00 C ATOM 744 OG SER X 52 39.452 -7.123 22.360 1.00 0.00 O ATOM 0 H SER X 52 42.583 -7.289 20.032 1.00 0.00 H new ATOM 0 HA SER X 52 39.666 -7.342 19.695 1.00 0.00 H new ATOM 0 HB2 SER X 52 40.676 -8.592 21.572 1.00 0.00 H new ATOM 0 HB3 SER X 52 41.506 -7.151 22.125 1.00 0.00 H new ATOM 0 HG SER X 52 39.501 -7.500 23.263 1.00 0.00 H new ATOM 750 N CYS X 53 39.500 -4.863 19.435 1.00 0.00 N ATOM 751 CA CYS X 53 39.254 -3.426 19.423 1.00 0.00 C ATOM 752 C CYS X 53 38.172 -3.060 20.438 1.00 0.00 C ATOM 753 O CYS X 53 37.130 -3.713 20.511 1.00 0.00 O ATOM 754 CB CYS X 53 38.832 -2.988 18.016 1.00 0.00 C ATOM 755 SG CYS X 53 37.250 -3.751 17.583 1.00 0.00 S ATOM 0 H CYS X 53 38.974 -5.392 18.739 1.00 0.00 H new ATOM 0 HA CYS X 53 40.172 -2.907 19.700 1.00 0.00 H new ATOM 0 HB2 CYS X 53 38.746 -1.902 17.974 1.00 0.00 H new ATOM 0 HB3 CYS X 53 39.595 -3.275 17.292 1.00 0.00 H new ATOM 760 N ASP X 54 38.432 -2.017 21.222 1.00 0.00 N ATOM 761 CA ASP X 54 37.480 -1.571 22.236 1.00 0.00 C ATOM 762 C ASP X 54 36.267 -0.914 21.588 1.00 0.00 C ATOM 763 O ASP X 54 36.358 -0.358 20.494 1.00 0.00 O ATOM 764 CB ASP X 54 38.150 -0.576 23.183 1.00 0.00 C ATOM 765 CG ASP X 54 39.163 -1.299 24.066 1.00 0.00 C ATOM 766 OD1 ASP X 54 39.124 -2.517 24.101 1.00 0.00 O ATOM 767 OD2 ASP X 54 39.962 -0.622 24.692 1.00 0.00 O ATOM 0 H ASP X 54 39.290 -1.467 21.175 1.00 0.00 H new ATOM 0 HA ASP X 54 37.149 -2.444 22.798 1.00 0.00 H new ATOM 0 HB2 ASP X 54 38.648 0.206 22.610 1.00 0.00 H new ATOM 0 HB3 ASP X 54 37.398 -0.088 23.803 1.00 0.00 H new ATOM 772 N LEU X 55 35.129 -0.977 22.273 1.00 0.00 N ATOM 773 CA LEU X 55 33.905 -0.379 21.755 1.00 0.00 C ATOM 774 C LEU X 55 34.060 1.132 21.614 1.00 0.00 C ATOM 775 O LEU X 55 33.587 1.725 20.646 1.00 0.00 O ATOM 776 CB LEU X 55 32.738 -0.686 22.698 1.00 0.00 C ATOM 777 CG LEU X 55 32.386 -2.173 22.619 1.00 0.00 C ATOM 778 CD1 LEU X 55 31.416 -2.526 23.748 1.00 0.00 C ATOM 779 CD2 LEU X 55 31.724 -2.474 21.269 1.00 0.00 C ATOM 0 H LEU X 55 35.030 -1.432 23.180 1.00 0.00 H new ATOM 0 HA LEU X 55 33.704 -0.804 20.772 1.00 0.00 H new ATOM 0 HB2 LEU X 55 33.005 -0.420 23.721 1.00 0.00 H new ATOM 0 HB3 LEU X 55 31.871 -0.083 22.428 1.00 0.00 H new ATOM 0 HG LEU X 55 33.295 -2.766 22.718 1.00 0.00 H new ATOM 0 HD11 LEU X 55 31.164 -3.585 23.693 1.00 0.00 H new ATOM 0 HD12 LEU X 55 31.884 -2.313 24.709 1.00 0.00 H new ATOM 0 HD13 LEU X 55 30.508 -1.931 23.647 1.00 0.00 H new ATOM 0 HD21 LEU X 55 31.474 -3.534 21.215 1.00 0.00 H new ATOM 0 HD22 LEU X 55 30.815 -1.881 21.169 1.00 0.00 H new ATOM 0 HD23 LEU X 55 32.412 -2.222 20.462 1.00 0.00 H new ATOM 791 N ARG X 56 34.722 1.750 22.585 1.00 0.00 N ATOM 792 CA ARG X 56 34.920 3.194 22.551 1.00 0.00 C ATOM 793 C ARG X 56 35.701 3.599 21.303 1.00 0.00 C ATOM 794 O ARG X 56 35.310 4.525 20.594 1.00 0.00 O ATOM 795 CB ARG X 56 35.667 3.645 23.808 1.00 0.00 C ATOM 796 CG ARG X 56 35.838 5.163 23.785 1.00 0.00 C ATOM 797 CD ARG X 56 36.502 5.621 25.082 1.00 0.00 C ATOM 798 NE ARG X 56 37.843 5.054 25.187 1.00 0.00 N ATOM 799 CZ ARG X 56 38.883 5.583 24.540 1.00 0.00 C ATOM 800 NH1 ARG X 56 38.736 6.634 23.772 1.00 0.00 N ATOM 801 NH2 ARG X 56 40.063 5.044 24.671 1.00 0.00 N ATOM 0 H ARG X 56 35.126 1.281 23.396 1.00 0.00 H new ATOM 0 HA ARG X 56 33.945 3.680 22.520 1.00 0.00 H new ATOM 0 HB2 ARG X 56 35.115 3.344 24.699 1.00 0.00 H new ATOM 0 HB3 ARG X 56 36.642 3.160 23.858 1.00 0.00 H new ATOM 0 HG2 ARG X 56 36.445 5.458 22.929 1.00 0.00 H new ATOM 0 HG3 ARG X 56 34.868 5.647 23.670 1.00 0.00 H new ATOM 0 HD2 ARG X 56 36.556 6.709 25.107 1.00 0.00 H new ATOM 0 HD3 ARG X 56 35.900 5.312 25.937 1.00 0.00 H new ATOM 0 HE ARG X 56 37.989 4.231 25.771 1.00 0.00 H new ATOM 0 HH11 ARG X 56 37.816 7.060 23.662 1.00 0.00 H new ATOM 0 HH12 ARG X 56 39.542 7.026 23.284 1.00 0.00 H new ATOM 0 HH21 ARG X 56 40.186 4.224 25.265 1.00 0.00 H new ATOM 0 HH22 ARG X 56 40.863 5.443 24.180 1.00 0.00 H new ATOM 815 N ARG X 57 36.791 2.891 21.024 1.00 0.00 N ATOM 816 CA ARG X 57 37.589 3.177 19.855 1.00 0.00 C ATOM 817 C ARG X 57 36.782 2.923 18.587 1.00 0.00 C ATOM 818 O ARG X 57 36.872 3.677 17.618 1.00 0.00 O ATOM 819 CB ARG X 57 38.831 2.298 19.872 1.00 0.00 C ATOM 820 CG ARG X 57 39.647 2.562 18.618 1.00 0.00 C ATOM 821 CD ARG X 57 40.895 1.694 18.644 1.00 0.00 C ATOM 822 NE ARG X 57 41.845 2.198 19.630 1.00 0.00 N ATOM 823 CZ ARG X 57 42.644 3.236 19.371 1.00 0.00 C ATOM 824 NH1 ARG X 57 42.592 3.853 18.217 1.00 0.00 N ATOM 825 NH2 ARG X 57 43.485 3.643 20.280 1.00 0.00 N ATOM 0 H ARG X 57 37.135 2.119 21.595 1.00 0.00 H new ATOM 0 HA ARG X 57 37.885 4.226 19.867 1.00 0.00 H new ATOM 0 HB2 ARG X 57 39.428 2.508 20.760 1.00 0.00 H new ATOM 0 HB3 ARG X 57 38.547 1.247 19.921 1.00 0.00 H new ATOM 0 HG2 ARG X 57 39.054 2.341 17.730 1.00 0.00 H new ATOM 0 HG3 ARG X 57 39.923 3.615 18.564 1.00 0.00 H new ATOM 0 HD2 ARG X 57 40.625 0.665 18.882 1.00 0.00 H new ATOM 0 HD3 ARG X 57 41.358 1.682 17.657 1.00 0.00 H new ATOM 0 HE ARG X 57 41.900 1.745 20.542 1.00 0.00 H new ATOM 0 HH11 ARG X 57 41.935 3.542 17.502 1.00 0.00 H new ATOM 0 HH12 ARG X 57 43.209 4.645 18.034 1.00 0.00 H new ATOM 0 HH21 ARG X 57 43.530 3.169 21.182 1.00 0.00 H new ATOM 0 HH22 ARG X 57 44.098 4.435 20.089 1.00 0.00 H new ATOM 839 N LEU X 58 36.005 1.846 18.599 1.00 0.00 N ATOM 840 CA LEU X 58 35.195 1.485 17.445 1.00 0.00 C ATOM 841 C LEU X 58 34.272 2.640 17.069 1.00 0.00 C ATOM 842 O LEU X 58 33.955 2.838 15.909 1.00 0.00 O ATOM 843 CB LEU X 58 34.358 0.244 17.757 1.00 0.00 C ATOM 844 CG LEU X 58 33.977 -0.457 16.449 1.00 0.00 C ATOM 845 CD1 LEU X 58 35.165 -1.281 15.937 1.00 0.00 C ATOM 846 CD2 LEU X 58 32.782 -1.382 16.693 1.00 0.00 C ATOM 0 H LEU X 58 35.920 1.211 19.392 1.00 0.00 H new ATOM 0 HA LEU X 58 35.859 1.269 16.608 1.00 0.00 H new ATOM 0 HB2 LEU X 58 34.921 -0.436 18.396 1.00 0.00 H new ATOM 0 HB3 LEU X 58 33.460 0.527 18.306 1.00 0.00 H new ATOM 0 HG LEU X 58 33.711 0.293 15.704 1.00 0.00 H new ATOM 0 HD11 LEU X 58 34.889 -1.778 15.007 1.00 0.00 H new ATOM 0 HD12 LEU X 58 36.015 -0.622 15.759 1.00 0.00 H new ATOM 0 HD13 LEU X 58 35.436 -2.030 16.681 1.00 0.00 H new ATOM 0 HD21 LEU X 58 32.512 -1.880 15.762 1.00 0.00 H new ATOM 0 HD22 LEU X 58 33.047 -2.129 17.441 1.00 0.00 H new ATOM 0 HD23 LEU X 58 31.935 -0.796 17.050 1.00 0.00 H new ATOM 858 N ASP X 59 33.843 3.401 18.060 1.00 0.00 N ATOM 859 CA ASP X 59 32.954 4.530 17.807 1.00 0.00 C ATOM 860 C ASP X 59 33.615 5.526 16.854 1.00 0.00 C ATOM 861 O ASP X 59 32.942 6.174 16.054 1.00 0.00 O ATOM 862 CB ASP X 59 32.607 5.224 19.124 1.00 0.00 C ATOM 863 CG ASP X 59 31.463 6.208 18.906 1.00 0.00 C ATOM 864 OD1 ASP X 59 31.115 6.438 17.761 1.00 0.00 O ATOM 865 OD2 ASP X 59 30.948 6.713 19.891 1.00 0.00 O ATOM 0 H ASP X 59 34.091 3.263 19.040 1.00 0.00 H new ATOM 0 HA ASP X 59 32.040 4.158 17.345 1.00 0.00 H new ATOM 0 HB2 ASP X 59 32.324 4.483 19.872 1.00 0.00 H new ATOM 0 HB3 ASP X 59 33.481 5.749 19.510 1.00 0.00 H new ATOM 870 N MET X 60 34.934 5.647 16.950 1.00 0.00 N ATOM 871 CA MET X 60 35.673 6.569 16.095 1.00 0.00 C ATOM 872 C MET X 60 35.664 6.107 14.635 1.00 0.00 C ATOM 873 O MET X 60 36.062 6.857 13.744 1.00 0.00 O ATOM 874 CB MET X 60 37.121 6.686 16.579 1.00 0.00 C ATOM 875 CG MET X 60 37.151 7.427 17.919 1.00 0.00 C ATOM 876 SD MET X 60 38.862 7.810 18.374 1.00 0.00 S ATOM 877 CE MET X 60 39.366 6.144 18.877 1.00 0.00 C ATOM 0 H MET X 60 35.511 5.122 17.607 1.00 0.00 H new ATOM 0 HA MET X 60 35.182 7.541 16.153 1.00 0.00 H new ATOM 0 HB2 MET X 60 37.560 5.695 16.689 1.00 0.00 H new ATOM 0 HB3 MET X 60 37.720 7.220 15.842 1.00 0.00 H new ATOM 0 HG2 MET X 60 36.570 8.346 17.849 1.00 0.00 H new ATOM 0 HG3 MET X 60 36.688 6.815 18.693 1.00 0.00 H new ATOM 0 HE1 MET X 60 40.360 5.930 18.483 1.00 0.00 H new ATOM 0 HE2 MET X 60 39.386 6.083 19.965 1.00 0.00 H new ATOM 0 HE3 MET X 60 38.656 5.415 18.486 1.00 0.00 H new ATOM 887 N TYR X 61 35.220 4.875 14.391 1.00 0.00 N ATOM 888 CA TYR X 61 35.184 4.348 13.030 1.00 0.00 C ATOM 889 C TYR X 61 34.008 4.932 12.253 1.00 0.00 C ATOM 890 O TYR X 61 33.973 4.880 11.024 1.00 0.00 O ATOM 891 CB TYR X 61 35.086 2.817 13.079 1.00 0.00 C ATOM 892 CG TYR X 61 36.379 2.208 13.604 1.00 0.00 C ATOM 893 CD1 TYR X 61 37.479 3.013 13.962 1.00 0.00 C ATOM 894 CD2 TYR X 61 36.471 0.819 13.750 1.00 0.00 C ATOM 895 CE1 TYR X 61 38.651 2.429 14.452 1.00 0.00 C ATOM 896 CE2 TYR X 61 37.646 0.237 14.242 1.00 0.00 C ATOM 897 CZ TYR X 61 38.734 1.041 14.593 1.00 0.00 C ATOM 898 OH TYR X 61 39.893 0.466 15.074 1.00 0.00 O ATOM 0 H TYR X 61 34.885 4.231 15.108 1.00 0.00 H new ATOM 0 HA TYR X 61 36.101 4.635 12.515 1.00 0.00 H new ATOM 0 HB2 TYR X 61 34.254 2.522 13.718 1.00 0.00 H new ATOM 0 HB3 TYR X 61 34.875 2.430 12.082 1.00 0.00 H new ATOM 0 HD1 TYR X 61 37.416 4.086 13.857 1.00 0.00 H new ATOM 0 HD2 TYR X 61 35.632 0.193 13.482 1.00 0.00 H new ATOM 0 HE1 TYR X 61 39.492 3.050 14.722 1.00 0.00 H new ATOM 0 HE2 TYR X 61 37.712 -0.836 14.350 1.00 0.00 H new ATOM 0 HH TYR X 61 40.282 -0.112 14.385 1.00 0.00 H new ATOM 908 N CYS X 62 33.046 5.490 12.980 1.00 0.00 N ATOM 909 CA CYS X 62 31.880 6.082 12.355 1.00 0.00 C ATOM 910 C CYS X 62 32.297 7.256 11.478 1.00 0.00 C ATOM 911 O CYS X 62 33.359 7.845 11.677 1.00 0.00 O ATOM 912 CB CYS X 62 30.915 6.565 13.435 1.00 0.00 C ATOM 913 SG CYS X 62 30.454 5.167 14.485 1.00 0.00 S ATOM 0 H CYS X 62 33.055 5.542 13.999 1.00 0.00 H new ATOM 0 HA CYS X 62 31.388 5.334 11.734 1.00 0.00 H new ATOM 0 HB2 CYS X 62 31.382 7.347 14.034 1.00 0.00 H new ATOM 0 HB3 CYS X 62 30.027 7.001 12.978 1.00 0.00 H new ATOM 918 N ALA X 63 31.463 7.584 10.501 1.00 0.00 N ATOM 919 CA ALA X 63 31.753 8.674 9.596 1.00 0.00 C ATOM 920 C ALA X 63 31.651 10.013 10.326 1.00 0.00 C ATOM 921 O ALA X 63 31.087 10.097 11.416 1.00 0.00 O ATOM 922 CB ALA X 63 30.774 8.640 8.417 1.00 0.00 C ATOM 0 H ALA X 63 30.580 7.107 10.319 1.00 0.00 H new ATOM 0 HA ALA X 63 32.770 8.562 9.221 1.00 0.00 H new ATOM 0 HB1 ALA X 63 30.995 9.463 7.737 1.00 0.00 H new ATOM 0 HB2 ALA X 63 30.876 7.693 7.887 1.00 0.00 H new ATOM 0 HB3 ALA X 63 29.754 8.740 8.788 1.00 0.00 H new