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 X(o=0,f=-0.057) 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 136:sc= -2.2 (180deg=-3.5!) USER MOD Single : X 61 TYR OH : rot -119:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 60 N LEU X 6 34.452 -10.418 17.369 1.00 0.00 N ATOM 61 CA LEU X 6 33.609 -9.961 16.268 1.00 0.00 C ATOM 62 C LEU X 6 34.389 -9.982 14.959 1.00 0.00 C ATOM 63 O LEU X 6 35.472 -9.404 14.860 1.00 0.00 O ATOM 64 CB LEU X 6 33.116 -8.541 16.549 1.00 0.00 C ATOM 65 CG LEU X 6 32.329 -8.522 17.861 1.00 0.00 C ATOM 66 CD1 LEU X 6 31.939 -7.080 18.201 1.00 0.00 C ATOM 67 CD2 LEU X 6 31.061 -9.367 17.710 1.00 0.00 C ATOM 0 HA LEU X 6 32.754 -10.632 16.180 1.00 0.00 H new ATOM 0 HB2 LEU X 6 33.962 -7.857 16.611 1.00 0.00 H new ATOM 0 HB3 LEU X 6 32.486 -8.195 15.730 1.00 0.00 H new ATOM 0 HG LEU X 6 32.947 -8.932 18.660 1.00 0.00 H new ATOM 0 HD11 LEU X 6 31.378 -7.065 19.136 1.00 0.00 H new ATOM 0 HD12 LEU X 6 32.839 -6.475 18.309 1.00 0.00 H new ATOM 0 HD13 LEU X 6 31.321 -6.672 17.401 1.00 0.00 H new ATOM 0 HD21 LEU X 6 30.501 -9.353 18.645 1.00 0.00 H new ATOM 0 HD22 LEU X 6 30.443 -8.957 16.911 1.00 0.00 H new ATOM 0 HD23 LEU X 6 31.335 -10.394 17.466 1.00 0.00 H new ATOM 79 N CYS X 7 33.831 -10.652 13.955 1.00 0.00 N ATOM 80 CA CYS X 7 34.484 -10.743 12.654 1.00 0.00 C ATOM 81 C CYS X 7 33.497 -11.206 11.589 1.00 0.00 C ATOM 82 O CYS X 7 32.685 -12.099 11.828 1.00 0.00 O ATOM 83 CB CYS X 7 35.657 -11.721 12.725 1.00 0.00 C ATOM 84 SG CYS X 7 36.570 -11.686 11.164 1.00 0.00 S ATOM 0 H CYS X 7 32.935 -11.136 14.016 1.00 0.00 H new ATOM 0 HA CYS X 7 34.853 -9.753 12.385 1.00 0.00 H new ATOM 0 HB2 CYS X 7 36.317 -11.454 13.550 1.00 0.00 H new ATOM 0 HB3 CYS X 7 35.292 -12.729 12.922 1.00 0.00 H new ATOM 89 N GLY X 8 33.574 -10.597 10.410 1.00 0.00 N ATOM 90 CA GLY X 8 32.681 -10.963 9.316 1.00 0.00 C ATOM 91 C GLY X 8 31.433 -10.090 9.311 1.00 0.00 C ATOM 92 O GLY X 8 31.488 -8.905 9.638 1.00 0.00 O ATOM 0 H GLY X 8 34.238 -9.855 10.189 1.00 0.00 H new ATOM 0 HA2 GLY X 8 33.204 -10.860 8.365 1.00 0.00 H new ATOM 0 HA3 GLY X 8 32.395 -12.011 9.411 1.00 0.00 H new ATOM 96 N ALA X 9 30.306 -10.682 8.932 1.00 0.00 N ATOM 97 CA ALA X 9 29.047 -9.950 8.883 1.00 0.00 C ATOM 98 C ALA X 9 28.683 -9.418 10.266 1.00 0.00 C ATOM 99 O ALA X 9 28.170 -8.307 10.398 1.00 0.00 O ATOM 100 CB ALA X 9 27.930 -10.861 8.374 1.00 0.00 C ATOM 0 H ALA X 9 30.239 -11.662 8.656 1.00 0.00 H new ATOM 0 HA ALA X 9 29.165 -9.108 8.201 1.00 0.00 H new ATOM 0 HB1 ALA X 9 26.993 -10.305 8.341 1.00 0.00 H new ATOM 0 HB2 ALA X 9 28.177 -11.215 7.373 1.00 0.00 H new ATOM 0 HB3 ALA X 9 27.822 -11.714 9.044 1.00 0.00 H new ATOM 106 N GLU X 10 28.947 -10.221 11.293 1.00 0.00 N ATOM 107 CA GLU X 10 28.636 -9.822 12.659 1.00 0.00 C ATOM 108 C GLU X 10 29.384 -8.544 13.021 1.00 0.00 C ATOM 109 O GLU X 10 28.817 -7.632 13.626 1.00 0.00 O ATOM 110 CB GLU X 10 29.024 -10.941 13.629 1.00 0.00 C ATOM 111 CG GLU X 10 28.707 -10.509 15.061 1.00 0.00 C ATOM 112 CD GLU X 10 27.212 -10.260 15.214 1.00 0.00 C ATOM 113 OE1 GLU X 10 26.459 -10.775 14.404 1.00 0.00 O ATOM 114 OE2 GLU X 10 26.841 -9.555 16.138 1.00 0.00 O ATOM 0 H GLU X 10 29.372 -11.144 11.205 1.00 0.00 H new ATOM 0 HA GLU X 10 27.565 -9.636 12.734 1.00 0.00 H new ATOM 0 HB2 GLU X 10 28.480 -11.853 13.384 1.00 0.00 H new ATOM 0 HB3 GLU X 10 30.086 -11.168 13.533 1.00 0.00 H new ATOM 0 HG2 GLU X 10 29.029 -11.280 15.761 1.00 0.00 H new ATOM 0 HG3 GLU X 10 29.261 -9.603 15.307 1.00 0.00 H new ATOM 121 N LEU X 11 30.654 -8.477 12.642 1.00 0.00 N ATOM 122 CA LEU X 11 31.460 -7.300 12.926 1.00 0.00 C ATOM 123 C LEU X 11 30.884 -6.072 12.226 1.00 0.00 C ATOM 124 O LEU X 11 30.797 -4.992 12.814 1.00 0.00 O ATOM 125 CB LEU X 11 32.903 -7.527 12.462 1.00 0.00 C ATOM 126 CG LEU X 11 33.729 -6.262 12.702 1.00 0.00 C ATOM 127 CD1 LEU X 11 33.732 -5.924 14.193 1.00 0.00 C ATOM 128 CD2 LEU X 11 35.164 -6.495 12.231 1.00 0.00 C ATOM 0 H LEU X 11 31.144 -9.218 12.141 1.00 0.00 H new ATOM 0 HA LEU X 11 31.449 -7.128 14.002 1.00 0.00 H new ATOM 0 HB2 LEU X 11 33.341 -8.366 13.002 1.00 0.00 H new ATOM 0 HB3 LEU X 11 32.918 -7.787 11.404 1.00 0.00 H new ATOM 0 HG LEU X 11 33.291 -5.434 12.145 1.00 0.00 H new ATOM 0 HD11 LEU X 11 34.321 -5.022 14.361 1.00 0.00 H new ATOM 0 HD12 LEU X 11 32.709 -5.757 14.530 1.00 0.00 H new ATOM 0 HD13 LEU X 11 34.168 -6.752 14.753 1.00 0.00 H new ATOM 0 HD21 LEU X 11 35.754 -5.594 12.401 1.00 0.00 H new ATOM 0 HD22 LEU X 11 35.600 -7.325 12.788 1.00 0.00 H new ATOM 0 HD23 LEU X 11 35.164 -6.733 11.167 1.00 0.00 H new ATOM 140 N VAL X 12 30.495 -6.246 10.970 1.00 0.00 N ATOM 141 CA VAL X 12 29.929 -5.148 10.198 1.00 0.00 C ATOM 142 C VAL X 12 28.658 -4.621 10.859 1.00 0.00 C ATOM 143 O VAL X 12 28.454 -3.409 10.969 1.00 0.00 O ATOM 144 CB VAL X 12 29.612 -5.618 8.778 1.00 0.00 C ATOM 145 CG1 VAL X 12 28.679 -4.608 8.100 1.00 0.00 C ATOM 146 CG2 VAL X 12 30.917 -5.706 7.974 1.00 0.00 C ATOM 0 H VAL X 12 30.560 -7.131 10.467 1.00 0.00 H new ATOM 0 HA VAL X 12 30.662 -4.342 10.159 1.00 0.00 H new ATOM 0 HB VAL X 12 29.130 -6.595 8.818 1.00 0.00 H new ATOM 0 HG11 VAL X 12 28.453 -4.944 7.088 1.00 0.00 H new ATOM 0 HG12 VAL X 12 27.754 -4.528 8.670 1.00 0.00 H new ATOM 0 HG13 VAL X 12 29.166 -3.634 8.059 1.00 0.00 H new ATOM 0 HG21 VAL X 12 30.698 -6.041 6.960 1.00 0.00 H new ATOM 0 HG22 VAL X 12 31.389 -4.724 7.938 1.00 0.00 H new ATOM 0 HG23 VAL X 12 31.592 -6.416 8.452 1.00 0.00 H new ATOM 156 N ASP X 13 27.806 -5.539 11.298 1.00 0.00 N ATOM 157 CA ASP X 13 26.558 -5.162 11.946 1.00 0.00 C ATOM 158 C ASP X 13 26.838 -4.332 13.195 1.00 0.00 C ATOM 159 O ASP X 13 26.140 -3.356 13.471 1.00 0.00 O ATOM 160 CB ASP X 13 25.768 -6.414 12.330 1.00 0.00 C ATOM 161 CG ASP X 13 24.437 -6.017 12.959 1.00 0.00 C ATOM 162 OD1 ASP X 13 23.634 -5.412 12.268 1.00 0.00 O ATOM 163 OD2 ASP X 13 24.239 -6.327 14.122 1.00 0.00 O ATOM 0 H ASP X 13 27.956 -6.545 11.217 1.00 0.00 H new ATOM 0 HA ASP X 13 25.972 -4.565 11.247 1.00 0.00 H new ATOM 0 HB2 ASP X 13 25.594 -7.029 11.447 1.00 0.00 H new ATOM 0 HB3 ASP X 13 26.345 -7.018 13.030 1.00 0.00 H new ATOM 168 N ALA X 14 27.858 -4.729 13.949 1.00 0.00 N ATOM 169 CA ALA X 14 28.213 -4.014 15.168 1.00 0.00 C ATOM 170 C ALA X 14 28.567 -2.565 14.857 1.00 0.00 C ATOM 171 O ALA X 14 28.184 -1.653 15.590 1.00 0.00 O ATOM 172 CB ALA X 14 29.407 -4.694 15.842 1.00 0.00 C ATOM 0 H ALA X 14 28.448 -5.534 13.740 1.00 0.00 H new ATOM 0 HA ALA X 14 27.354 -4.032 15.839 1.00 0.00 H new ATOM 0 HB1 ALA X 14 29.667 -4.154 16.753 1.00 0.00 H new ATOM 0 HB2 ALA X 14 29.147 -5.723 16.092 1.00 0.00 H new ATOM 0 HB3 ALA X 14 30.259 -4.690 15.162 1.00 0.00 H new ATOM 178 N LEU X 15 29.296 -2.358 13.762 1.00 0.00 N ATOM 179 CA LEU X 15 29.689 -1.009 13.369 1.00 0.00 C ATOM 180 C LEU X 15 28.461 -0.148 13.097 1.00 0.00 C ATOM 181 O LEU X 15 28.394 1.000 13.537 1.00 0.00 O ATOM 182 CB LEU X 15 30.557 -1.070 12.110 1.00 0.00 C ATOM 183 CG LEU X 15 31.935 -1.631 12.462 1.00 0.00 C ATOM 184 CD1 LEU X 15 32.697 -1.966 11.176 1.00 0.00 C ATOM 185 CD2 LEU X 15 32.723 -0.580 13.254 1.00 0.00 C ATOM 0 H LEU X 15 29.622 -3.097 13.139 1.00 0.00 H new ATOM 0 HA LEU X 15 30.256 -0.563 14.186 1.00 0.00 H new ATOM 0 HB2 LEU X 15 30.080 -1.697 11.357 1.00 0.00 H new ATOM 0 HB3 LEU X 15 30.658 -0.075 11.678 1.00 0.00 H new ATOM 0 HG LEU X 15 31.816 -2.534 13.061 1.00 0.00 H new ATOM 0 HD11 LEU X 15 33.679 -2.366 11.429 1.00 0.00 H new ATOM 0 HD12 LEU X 15 32.139 -2.708 10.605 1.00 0.00 H new ATOM 0 HD13 LEU X 15 32.816 -1.063 10.578 1.00 0.00 H new ATOM 0 HD21 LEU X 15 33.706 -0.977 13.507 1.00 0.00 H new ATOM 0 HD22 LEU X 15 32.839 0.320 12.649 1.00 0.00 H new ATOM 0 HD23 LEU X 15 32.184 -0.335 14.169 1.00 0.00 H new ATOM 197 N GLN X 16 27.491 -0.708 12.384 1.00 0.00 N ATOM 198 CA GLN X 16 26.267 0.019 12.074 1.00 0.00 C ATOM 199 C GLN X 16 25.499 0.338 13.350 1.00 0.00 C ATOM 200 O GLN X 16 24.981 1.441 13.516 1.00 0.00 O ATOM 201 CB GLN X 16 25.390 -0.813 11.140 1.00 0.00 C ATOM 202 CG GLN X 16 24.152 -0.006 10.751 1.00 0.00 C ATOM 203 CD GLN X 16 23.263 -0.829 9.826 1.00 0.00 C ATOM 204 OE1 GLN X 16 22.893 -1.955 10.159 1.00 0.00 O ATOM 205 NE2 GLN X 16 22.889 -0.330 8.679 1.00 0.00 N ATOM 0 H GLN X 16 27.528 -1.657 12.012 1.00 0.00 H new ATOM 0 HA GLN X 16 26.534 0.954 11.582 1.00 0.00 H new ATOM 0 HB2 GLN X 16 25.951 -1.091 10.248 1.00 0.00 H new ATOM 0 HB3 GLN X 16 25.094 -1.740 11.631 1.00 0.00 H new ATOM 0 HG2 GLN X 16 23.597 0.278 11.645 1.00 0.00 H new ATOM 0 HG3 GLN X 16 24.451 0.918 10.255 1.00 0.00 H new ATOM 0 HE21 GLN X 16 23.196 0.603 8.404 1.00 0.00 H new ATOM 0 HE22 GLN X 16 22.290 -0.873 8.058 1.00 0.00 H new ATOM 214 N PHE X 17 25.438 -0.632 14.259 1.00 0.00 N ATOM 215 CA PHE X 17 24.742 -0.435 15.525 1.00 0.00 C ATOM 216 C PHE X 17 25.376 0.699 16.324 1.00 0.00 C ATOM 217 O PHE X 17 24.686 1.601 16.798 1.00 0.00 O ATOM 218 CB PHE X 17 24.792 -1.725 16.349 1.00 0.00 C ATOM 219 CG PHE X 17 24.342 -1.442 17.763 1.00 0.00 C ATOM 220 CD1 PHE X 17 22.982 -1.472 18.092 1.00 0.00 C ATOM 221 CD2 PHE X 17 25.298 -1.141 18.746 1.00 0.00 C ATOM 222 CE1 PHE X 17 22.573 -1.202 19.405 1.00 0.00 C ATOM 223 CE2 PHE X 17 24.887 -0.871 20.057 1.00 0.00 C ATOM 224 CZ PHE X 17 23.526 -0.904 20.387 1.00 0.00 C ATOM 0 H PHE X 17 25.858 -1.554 14.143 1.00 0.00 H new ATOM 0 HA PHE X 17 23.706 -0.173 15.308 1.00 0.00 H new ATOM 0 HB2 PHE X 17 24.151 -2.482 15.897 1.00 0.00 H new ATOM 0 HB3 PHE X 17 25.805 -2.127 16.353 1.00 0.00 H new ATOM 0 HD1 PHE X 17 22.248 -1.703 17.334 1.00 0.00 H new ATOM 0 HD2 PHE X 17 26.347 -1.118 18.492 1.00 0.00 H new ATOM 0 HE1 PHE X 17 21.524 -1.224 19.659 1.00 0.00 H new ATOM 0 HE2 PHE X 17 25.620 -0.637 20.815 1.00 0.00 H new ATOM 0 HZ PHE X 17 23.211 -0.699 21.400 1.00 0.00 H new ATOM 234 N VAL X 18 26.695 0.638 16.478 1.00 0.00 N ATOM 235 CA VAL X 18 27.417 1.656 17.231 1.00 0.00 C ATOM 236 C VAL X 18 27.292 3.013 16.553 1.00 0.00 C ATOM 237 O VAL X 18 27.107 4.036 17.213 1.00 0.00 O ATOM 238 CB VAL X 18 28.893 1.274 17.351 1.00 0.00 C ATOM 239 CG1 VAL X 18 29.665 2.426 17.993 1.00 0.00 C ATOM 240 CG2 VAL X 18 29.028 0.023 18.219 1.00 0.00 C ATOM 0 H VAL X 18 27.283 -0.102 16.093 1.00 0.00 H new ATOM 0 HA VAL X 18 26.980 1.720 18.227 1.00 0.00 H new ATOM 0 HB VAL X 18 29.298 1.072 16.359 1.00 0.00 H new ATOM 0 HG11 VAL X 18 30.717 2.155 18.079 1.00 0.00 H new ATOM 0 HG12 VAL X 18 29.569 3.318 17.374 1.00 0.00 H new ATOM 0 HG13 VAL X 18 29.260 2.628 18.985 1.00 0.00 H new ATOM 0 HG21 VAL X 18 30.080 -0.249 18.304 1.00 0.00 H new ATOM 0 HG22 VAL X 18 28.623 0.223 19.211 1.00 0.00 H new ATOM 0 HG23 VAL X 18 28.477 -0.799 17.761 1.00 0.00 H new ATOM 250 N CYS X 19 27.393 3.016 15.227 1.00 0.00 N ATOM 251 CA CYS X 19 27.291 4.253 14.467 1.00 0.00 C ATOM 252 C CYS X 19 25.831 4.579 14.160 1.00 0.00 C ATOM 253 O CYS X 19 25.540 5.533 13.438 1.00 0.00 O ATOM 254 CB CYS X 19 28.070 4.126 13.161 1.00 0.00 C ATOM 255 SG CYS X 19 29.812 3.795 13.529 1.00 0.00 S ATOM 0 H CYS X 19 27.544 2.181 14.662 1.00 0.00 H new ATOM 0 HA CYS X 19 27.712 5.060 15.067 1.00 0.00 H new ATOM 0 HB2 CYS X 19 27.656 3.321 12.555 1.00 0.00 H new ATOM 0 HB3 CYS X 19 27.978 5.043 12.579 1.00 0.00 H new ATOM 260 N GLY X 20 24.914 3.789 14.718 1.00 0.00 N ATOM 261 CA GLY X 20 23.495 4.015 14.505 1.00 0.00 C ATOM 262 C GLY X 20 23.178 4.199 13.030 1.00 0.00 C ATOM 263 O GLY X 20 23.597 3.401 12.189 1.00 0.00 O ATOM 0 H GLY X 20 25.132 2.993 15.317 1.00 0.00 H new ATOM 0 HA2 GLY X 20 22.928 3.171 14.898 1.00 0.00 H new ATOM 0 HA3 GLY X 20 23.178 4.898 15.060 1.00 0.00 H new ATOM 267 N ASP X 21 22.447 5.264 12.717 1.00 0.00 N ATOM 268 CA ASP X 21 22.093 5.554 11.335 1.00 0.00 C ATOM 269 C ASP X 21 23.113 6.497 10.694 1.00 0.00 C ATOM 270 O ASP X 21 23.025 6.799 9.502 1.00 0.00 O ATOM 271 CB ASP X 21 20.703 6.193 11.284 1.00 0.00 C ATOM 272 CG ASP X 21 20.704 7.512 12.055 1.00 0.00 C ATOM 273 OD1 ASP X 21 21.733 7.848 12.618 1.00 0.00 O ATOM 274 OD2 ASP X 21 19.674 8.166 12.070 1.00 0.00 O ATOM 0 H ASP X 21 22.091 5.935 13.397 1.00 0.00 H new ATOM 0 HA ASP X 21 22.091 4.617 10.777 1.00 0.00 H new ATOM 0 HB2 ASP X 21 20.412 6.368 10.248 1.00 0.00 H new ATOM 0 HB3 ASP X 21 19.966 5.513 11.711 1.00 0.00 H new ATOM 279 N ARG X 22 24.080 6.955 11.487 1.00 0.00 N ATOM 280 CA ARG X 22 25.104 7.855 10.983 1.00 0.00 C ATOM 281 C ARG X 22 25.972 7.150 9.950 1.00 0.00 C ATOM 282 O ARG X 22 26.364 7.743 8.944 1.00 0.00 O ATOM 283 CB ARG X 22 25.976 8.350 12.138 1.00 0.00 C ATOM 284 CG ARG X 22 25.147 9.256 13.050 1.00 0.00 C ATOM 285 CD ARG X 22 25.963 9.614 14.287 1.00 0.00 C ATOM 286 NE ARG X 22 26.188 8.434 15.113 1.00 0.00 N ATOM 287 CZ ARG X 22 26.951 8.489 16.203 1.00 0.00 C ATOM 288 NH1 ARG X 22 27.519 9.614 16.557 1.00 0.00 N ATOM 289 NH2 ARG X 22 27.132 7.416 16.923 1.00 0.00 N ATOM 0 H ARG X 22 24.172 6.717 12.475 1.00 0.00 H new ATOM 0 HA ARG X 22 24.615 8.706 10.508 1.00 0.00 H new ATOM 0 HB2 ARG X 22 26.364 7.503 12.704 1.00 0.00 H new ATOM 0 HB3 ARG X 22 26.837 8.895 11.750 1.00 0.00 H new ATOM 0 HG2 ARG X 22 24.859 10.162 12.516 1.00 0.00 H new ATOM 0 HG3 ARG X 22 24.226 8.752 13.342 1.00 0.00 H new ATOM 0 HD2 ARG X 22 26.919 10.042 13.987 1.00 0.00 H new ATOM 0 HD3 ARG X 22 25.441 10.376 14.866 1.00 0.00 H new ATOM 0 HE ARG X 22 25.753 7.550 14.851 1.00 0.00 H new ATOM 0 HH11 ARG X 22 27.378 10.455 15.997 1.00 0.00 H new ATOM 0 HH12 ARG X 22 28.102 9.650 17.393 1.00 0.00 H new ATOM 0 HH21 ARG X 22 26.690 6.538 16.650 1.00 0.00 H new ATOM 0 HH22 ARG X 22 27.716 7.455 17.758 1.00 0.00 H new ATOM 303 N GLY X 23 26.279 5.883 10.213 1.00 0.00 N ATOM 304 CA GLY X 23 27.114 5.107 9.299 1.00 0.00 C ATOM 305 C GLY X 23 28.586 5.190 9.699 1.00 0.00 C ATOM 306 O GLY X 23 28.936 5.820 10.693 1.00 0.00 O ATOM 0 H GLY X 23 25.967 5.376 11.041 1.00 0.00 H new ATOM 0 HA2 GLY X 23 26.791 4.066 9.301 1.00 0.00 H new ATOM 0 HA3 GLY X 23 26.988 5.478 8.282 1.00 0.00 H new ATOM 310 N PHE X 24 29.439 4.539 8.923 1.00 0.00 N ATOM 311 CA PHE X 24 30.872 4.530 9.205 1.00 0.00 C ATOM 312 C PHE X 24 31.679 4.460 7.919 1.00 0.00 C ATOM 313 O PHE X 24 31.138 4.192 6.847 1.00 0.00 O ATOM 314 CB PHE X 24 31.214 3.337 10.101 1.00 0.00 C ATOM 315 CG PHE X 24 30.655 2.075 9.491 1.00 0.00 C ATOM 316 CD1 PHE X 24 31.429 1.319 8.606 1.00 0.00 C ATOM 317 CD2 PHE X 24 29.356 1.664 9.815 1.00 0.00 C ATOM 318 CE1 PHE X 24 30.902 0.153 8.042 1.00 0.00 C ATOM 319 CE2 PHE X 24 28.830 0.497 9.252 1.00 0.00 C ATOM 320 CZ PHE X 24 29.605 -0.259 8.366 1.00 0.00 C ATOM 0 H PHE X 24 29.168 4.010 8.094 1.00 0.00 H new ATOM 0 HA PHE X 24 31.128 5.457 9.718 1.00 0.00 H new ATOM 0 HB2 PHE X 24 32.295 3.251 10.214 1.00 0.00 H new ATOM 0 HB3 PHE X 24 30.800 3.486 11.098 1.00 0.00 H new ATOM 0 HD1 PHE X 24 32.432 1.635 8.358 1.00 0.00 H new ATOM 0 HD2 PHE X 24 28.760 2.249 10.500 1.00 0.00 H new ATOM 0 HE1 PHE X 24 31.497 -0.430 7.355 1.00 0.00 H new ATOM 0 HE2 PHE X 24 27.828 0.180 9.501 1.00 0.00 H new ATOM 0 HZ PHE X 24 29.202 -1.162 7.932 1.00 0.00 H new ATOM 330 N TYR X 25 32.979 4.722 8.030 1.00 0.00 N ATOM 331 CA TYR X 25 33.849 4.701 6.862 1.00 0.00 C ATOM 332 C TYR X 25 35.104 3.882 7.142 1.00 0.00 C ATOM 333 O TYR X 25 35.397 3.550 8.290 1.00 0.00 O ATOM 334 CB TYR X 25 34.253 6.132 6.481 1.00 0.00 C ATOM 335 CG TYR X 25 35.106 6.725 7.579 1.00 0.00 C ATOM 336 CD1 TYR X 25 36.491 6.539 7.566 1.00 0.00 C ATOM 337 CD2 TYR X 25 34.508 7.459 8.608 1.00 0.00 C ATOM 338 CE1 TYR X 25 37.283 7.085 8.578 1.00 0.00 C ATOM 339 CE2 TYR X 25 35.300 8.010 9.626 1.00 0.00 C ATOM 340 CZ TYR X 25 36.687 7.822 9.611 1.00 0.00 C ATOM 341 OH TYR X 25 37.467 8.363 10.613 1.00 0.00 O ATOM 0 H TYR X 25 33.447 4.949 8.907 1.00 0.00 H new ATOM 0 HA TYR X 25 33.302 4.243 6.038 1.00 0.00 H new ATOM 0 HB2 TYR X 25 34.804 6.127 5.540 1.00 0.00 H new ATOM 0 HB3 TYR X 25 33.364 6.743 6.327 1.00 0.00 H new ATOM 0 HD1 TYR X 25 36.950 5.971 6.770 1.00 0.00 H new ATOM 0 HD2 TYR X 25 33.437 7.601 8.619 1.00 0.00 H new ATOM 0 HE1 TYR X 25 38.353 6.940 8.565 1.00 0.00 H new ATOM 0 HE2 TYR X 25 34.840 8.579 10.421 1.00 0.00 H new ATOM 0 HH TYR X 25 36.896 8.844 11.248 1.00 0.00 H new ATOM 613 N ILE X 44 39.656 -1.507 9.610 1.00 0.00 N ATOM 614 CA ILE X 44 39.029 -1.673 10.918 1.00 0.00 C ATOM 615 C ILE X 44 38.531 -3.102 11.093 1.00 0.00 C ATOM 616 O ILE X 44 38.484 -3.620 12.210 1.00 0.00 O ATOM 617 CB ILE X 44 37.857 -0.700 11.059 1.00 0.00 C ATOM 618 CG1 ILE X 44 36.782 -1.030 10.022 1.00 0.00 C ATOM 619 CG2 ILE X 44 38.350 0.731 10.837 1.00 0.00 C ATOM 620 CD1 ILE X 44 35.592 -0.091 10.202 1.00 0.00 C ATOM 0 HA ILE X 44 39.771 -1.462 11.688 1.00 0.00 H new ATOM 0 HB ILE X 44 37.435 -0.792 12.060 1.00 0.00 H new ATOM 0 HG12 ILE X 44 37.189 -0.929 9.016 1.00 0.00 H new ATOM 0 HG13 ILE X 44 36.461 -2.066 10.133 1.00 0.00 H new ATOM 0 HG21 ILE X 44 37.514 1.423 10.938 1.00 0.00 H new ATOM 0 HG22 ILE X 44 39.112 0.972 11.578 1.00 0.00 H new ATOM 0 HG23 ILE X 44 38.775 0.818 9.837 1.00 0.00 H new ATOM 0 HD11 ILE X 44 34.827 -0.327 9.462 1.00 0.00 H new ATOM 0 HD12 ILE X 44 35.179 -0.214 11.203 1.00 0.00 H new ATOM 0 HD13 ILE X 44 35.919 0.940 10.069 1.00 0.00 H new ATOM 632 N VAL X 45 38.153 -3.730 9.982 1.00 0.00 N ATOM 633 CA VAL X 45 37.654 -5.098 10.026 1.00 0.00 C ATOM 634 C VAL X 45 38.720 -6.050 10.546 1.00 0.00 C ATOM 635 O VAL X 45 38.459 -6.863 11.428 1.00 0.00 O ATOM 636 CB VAL X 45 37.222 -5.542 8.625 1.00 0.00 C ATOM 637 CG1 VAL X 45 36.947 -7.049 8.627 1.00 0.00 C ATOM 638 CG2 VAL X 45 35.946 -4.792 8.226 1.00 0.00 C ATOM 0 H VAL X 45 38.183 -3.317 9.050 1.00 0.00 H new ATOM 0 HA VAL X 45 36.800 -5.124 10.702 1.00 0.00 H new ATOM 0 HB VAL X 45 38.016 -5.319 7.912 1.00 0.00 H new ATOM 0 HG11 VAL X 45 36.640 -7.364 7.630 1.00 0.00 H new ATOM 0 HG12 VAL X 45 37.853 -7.584 8.914 1.00 0.00 H new ATOM 0 HG13 VAL X 45 36.153 -7.273 9.339 1.00 0.00 H new ATOM 0 HG21 VAL X 45 35.636 -5.106 7.229 1.00 0.00 H new ATOM 0 HG22 VAL X 45 35.154 -5.017 8.940 1.00 0.00 H new ATOM 0 HG23 VAL X 45 36.140 -3.719 8.225 1.00 0.00 H new ATOM 648 N ASP X 46 39.919 -5.941 9.989 1.00 0.00 N ATOM 649 CA ASP X 46 41.019 -6.797 10.403 1.00 0.00 C ATOM 650 C ASP X 46 41.401 -6.525 11.852 1.00 0.00 C ATOM 651 O ASP X 46 41.771 -7.435 12.585 1.00 0.00 O ATOM 652 CB ASP X 46 42.237 -6.563 9.501 1.00 0.00 C ATOM 653 CG ASP X 46 41.979 -7.146 8.116 1.00 0.00 C ATOM 654 OD1 ASP X 46 41.025 -7.893 7.977 1.00 0.00 O ATOM 655 OD2 ASP X 46 42.742 -6.838 7.216 1.00 0.00 O ATOM 0 H ASP X 46 40.152 -5.273 9.255 1.00 0.00 H new ATOM 0 HA ASP X 46 40.694 -7.834 10.315 1.00 0.00 H new ATOM 0 HB2 ASP X 46 42.442 -5.495 9.423 1.00 0.00 H new ATOM 0 HB3 ASP X 46 43.120 -7.026 9.941 1.00 0.00 H new ATOM 660 N GLU X 47 41.351 -5.257 12.249 1.00 0.00 N ATOM 661 CA GLU X 47 41.745 -4.897 13.604 1.00 0.00 C ATOM 662 C GLU X 47 40.855 -5.581 14.631 1.00 0.00 C ATOM 663 O GLU X 47 41.353 -6.222 15.556 1.00 0.00 O ATOM 664 CB GLU X 47 41.621 -3.376 13.774 1.00 0.00 C ATOM 665 CG GLU X 47 42.712 -2.680 12.959 1.00 0.00 C ATOM 666 CD GLU X 47 42.478 -1.172 12.950 1.00 0.00 C ATOM 667 OE1 GLU X 47 41.397 -0.756 13.334 1.00 0.00 O ATOM 668 OE2 GLU X 47 43.385 -0.454 12.555 1.00 0.00 O ATOM 0 H GLU X 47 41.048 -4.477 11.665 1.00 0.00 H new ATOM 0 HA GLU X 47 42.774 -5.220 13.763 1.00 0.00 H new ATOM 0 HB2 GLU X 47 40.637 -3.042 13.444 1.00 0.00 H new ATOM 0 HB3 GLU X 47 41.712 -3.109 14.827 1.00 0.00 H new ATOM 0 HG2 GLU X 47 43.691 -2.901 13.384 1.00 0.00 H new ATOM 0 HG3 GLU X 47 42.714 -3.062 11.938 1.00 0.00 H new ATOM 675 N CYS X 48 39.541 -5.454 14.457 1.00 0.00 N ATOM 676 CA CYS X 48 38.596 -6.074 15.379 1.00 0.00 C ATOM 677 C CYS X 48 38.567 -7.587 15.190 1.00 0.00 C ATOM 678 O CYS X 48 38.494 -8.345 16.155 1.00 0.00 O ATOM 679 CB CYS X 48 37.195 -5.505 15.148 1.00 0.00 C ATOM 680 SG CYS X 48 37.159 -3.772 15.654 1.00 0.00 S ATOM 0 H CYS X 48 39.111 -4.932 13.693 1.00 0.00 H new ATOM 0 HA CYS X 48 38.918 -5.855 16.397 1.00 0.00 H new ATOM 0 HB2 CYS X 48 36.924 -5.594 14.096 1.00 0.00 H new ATOM 0 HB3 CYS X 48 36.461 -6.076 15.716 1.00 0.00 H new ATOM 685 N CYS X 49 38.604 -8.018 13.929 1.00 0.00 N ATOM 686 CA CYS X 49 38.555 -9.441 13.619 1.00 0.00 C ATOM 687 C CYS X 49 39.724 -10.174 14.260 1.00 0.00 C ATOM 688 O CYS X 49 39.540 -11.204 14.909 1.00 0.00 O ATOM 689 CB CYS X 49 38.591 -9.643 12.100 1.00 0.00 C ATOM 690 SG CYS X 49 38.491 -11.409 11.722 1.00 0.00 S ATOM 0 H CYS X 49 38.667 -7.407 13.115 1.00 0.00 H new ATOM 0 HA CYS X 49 37.627 -9.849 14.020 1.00 0.00 H new ATOM 0 HB2 CYS X 49 37.761 -9.113 11.632 1.00 0.00 H new ATOM 0 HB3 CYS X 49 39.509 -9.224 11.689 1.00 0.00 H new ATOM 695 N PHE X 50 40.927 -9.643 14.071 1.00 0.00 N ATOM 696 CA PHE X 50 42.118 -10.262 14.632 1.00 0.00 C ATOM 697 C PHE X 50 42.310 -9.827 16.084 1.00 0.00 C ATOM 698 O PHE X 50 42.123 -10.615 17.013 1.00 0.00 O ATOM 699 CB PHE X 50 43.346 -9.867 13.806 1.00 0.00 C ATOM 700 CG PHE X 50 43.330 -10.619 12.497 1.00 0.00 C ATOM 701 CD1 PHE X 50 42.521 -10.168 11.442 1.00 0.00 C ATOM 702 CD2 PHE X 50 44.122 -11.759 12.333 1.00 0.00 C ATOM 703 CE1 PHE X 50 42.506 -10.855 10.224 1.00 0.00 C ATOM 704 CE2 PHE X 50 44.108 -12.449 11.114 1.00 0.00 C ATOM 705 CZ PHE X 50 43.300 -11.999 10.059 1.00 0.00 C ATOM 0 H PHE X 50 41.101 -8.791 13.537 1.00 0.00 H new ATOM 0 HA PHE X 50 41.996 -11.345 14.604 1.00 0.00 H new ATOM 0 HB2 PHE X 50 43.344 -8.793 13.621 1.00 0.00 H new ATOM 0 HB3 PHE X 50 44.258 -10.094 14.358 1.00 0.00 H new ATOM 0 HD1 PHE X 50 41.908 -9.288 11.571 1.00 0.00 H new ATOM 0 HD2 PHE X 50 44.744 -12.107 13.145 1.00 0.00 H new ATOM 0 HE1 PHE X 50 41.885 -10.505 9.413 1.00 0.00 H new ATOM 0 HE2 PHE X 50 44.721 -13.329 10.986 1.00 0.00 H new ATOM 0 HZ PHE X 50 43.290 -12.533 9.120 1.00 0.00 H new ATOM 715 N ARG X 51 42.688 -8.565 16.271 1.00 0.00 N ATOM 716 CA ARG X 51 42.903 -8.031 17.609 1.00 0.00 C ATOM 717 C ARG X 51 41.575 -7.638 18.248 1.00 0.00 C ATOM 718 O ARG X 51 40.569 -7.467 17.560 1.00 0.00 O ATOM 719 CB ARG X 51 43.826 -6.815 17.547 1.00 0.00 C ATOM 720 CG ARG X 51 45.241 -7.268 17.180 1.00 0.00 C ATOM 721 CD ARG X 51 46.120 -6.044 16.944 1.00 0.00 C ATOM 722 NE ARG X 51 45.737 -5.369 15.709 1.00 0.00 N ATOM 723 CZ ARG X 51 46.302 -4.221 15.346 1.00 0.00 C ATOM 724 NH1 ARG X 51 47.218 -3.665 16.099 1.00 0.00 N ATOM 725 NH2 ARG X 51 45.941 -3.643 14.231 1.00 0.00 N ATOM 0 H ARG X 51 42.850 -7.898 15.517 1.00 0.00 H new ATOM 0 HA ARG X 51 43.370 -8.805 18.218 1.00 0.00 H new ATOM 0 HB2 ARG X 51 43.458 -6.103 16.809 1.00 0.00 H new ATOM 0 HB3 ARG X 51 43.835 -6.302 18.509 1.00 0.00 H new ATOM 0 HG2 ARG X 51 45.658 -7.880 17.980 1.00 0.00 H new ATOM 0 HG3 ARG X 51 45.215 -7.889 16.284 1.00 0.00 H new ATOM 0 HD2 ARG X 51 46.029 -5.356 17.785 1.00 0.00 H new ATOM 0 HD3 ARG X 51 47.166 -6.345 16.891 1.00 0.00 H new ATOM 0 HE ARG X 51 45.022 -5.785 15.112 1.00 0.00 H new ATOM 0 HH11 ARG X 51 47.503 -4.113 16.970 1.00 0.00 H new ATOM 0 HH12 ARG X 51 47.647 -2.784 15.814 1.00 0.00 H new ATOM 0 HH21 ARG X 51 45.228 -4.072 13.642 1.00 0.00 H new ATOM 0 HH22 ARG X 51 46.373 -2.763 13.950 1.00 0.00 H new ATOM 739 N SER X 52 41.573 -7.500 19.567 1.00 0.00 N ATOM 740 CA SER X 52 40.358 -7.125 20.278 1.00 0.00 C ATOM 741 C SER X 52 40.244 -5.607 20.377 1.00 0.00 C ATOM 742 O SER X 52 40.821 -4.987 21.271 1.00 0.00 O ATOM 743 CB SER X 52 40.373 -7.729 21.682 1.00 0.00 C ATOM 744 OG SER X 52 39.215 -7.304 22.390 1.00 0.00 O ATOM 0 H SER X 52 42.390 -7.640 20.161 1.00 0.00 H new ATOM 0 HA SER X 52 39.500 -7.507 19.725 1.00 0.00 H new ATOM 0 HB2 SER X 52 40.397 -8.817 21.622 1.00 0.00 H new ATOM 0 HB3 SER X 52 41.272 -7.419 22.214 1.00 0.00 H new ATOM 0 HG SER X 52 39.221 -7.691 23.290 1.00 0.00 H new ATOM 750 N CYS X 53 39.491 -5.013 19.455 1.00 0.00 N ATOM 751 CA CYS X 53 39.305 -3.567 19.451 1.00 0.00 C ATOM 752 C CYS X 53 38.279 -3.156 20.503 1.00 0.00 C ATOM 753 O CYS X 53 37.304 -3.867 20.743 1.00 0.00 O ATOM 754 CB CYS X 53 38.844 -3.109 18.068 1.00 0.00 C ATOM 755 SG CYS X 53 37.249 -3.861 17.676 1.00 0.00 S ATOM 0 H CYS X 53 39.004 -5.507 18.707 1.00 0.00 H new ATOM 0 HA CYS X 53 40.256 -3.092 19.690 1.00 0.00 H new ATOM 0 HB2 CYS X 53 38.760 -2.023 18.044 1.00 0.00 H new ATOM 0 HB3 CYS X 53 39.583 -3.389 17.317 1.00 0.00 H new ATOM 760 N ASP X 54 38.507 -2.005 21.124 1.00 0.00 N ATOM 761 CA ASP X 54 37.597 -1.506 22.147 1.00 0.00 C ATOM 762 C ASP X 54 36.380 -0.843 21.511 1.00 0.00 C ATOM 763 O ASP X 54 36.458 -0.300 20.409 1.00 0.00 O ATOM 764 CB ASP X 54 38.319 -0.500 23.044 1.00 0.00 C ATOM 765 CG ASP X 54 37.536 -0.300 24.340 1.00 0.00 C ATOM 766 OD1 ASP X 54 36.744 -1.166 24.670 1.00 0.00 O ATOM 767 OD2 ASP X 54 37.743 0.716 24.982 1.00 0.00 O ATOM 0 H ASP X 54 39.309 -1.403 20.939 1.00 0.00 H new ATOM 0 HA ASP X 54 37.261 -2.352 22.747 1.00 0.00 H new ATOM 0 HB2 ASP X 54 39.324 -0.856 23.268 1.00 0.00 H new ATOM 0 HB3 ASP X 54 38.427 0.452 22.524 1.00 0.00 H new ATOM 772 N LEU X 55 35.253 -0.887 22.213 1.00 0.00 N ATOM 773 CA LEU X 55 34.026 -0.282 21.708 1.00 0.00 C ATOM 774 C LEU X 55 34.187 1.228 21.578 1.00 0.00 C ATOM 775 O LEU X 55 33.693 1.835 20.626 1.00 0.00 O ATOM 776 CB LEU X 55 32.864 -0.597 22.653 1.00 0.00 C ATOM 777 CG LEU X 55 32.529 -2.087 22.576 1.00 0.00 C ATOM 778 CD1 LEU X 55 31.554 -2.450 23.698 1.00 0.00 C ATOM 779 CD2 LEU X 55 31.883 -2.399 21.222 1.00 0.00 C ATOM 0 H LEU X 55 35.163 -1.332 23.127 1.00 0.00 H new ATOM 0 HA LEU X 55 33.815 -0.697 20.722 1.00 0.00 H new ATOM 0 HB2 LEU X 55 33.129 -0.326 23.675 1.00 0.00 H new ATOM 0 HB3 LEU X 55 31.991 -0.003 22.382 1.00 0.00 H new ATOM 0 HG LEU X 55 33.444 -2.669 22.685 1.00 0.00 H new ATOM 0 HD11 LEU X 55 31.315 -3.512 23.643 1.00 0.00 H new ATOM 0 HD12 LEU X 55 32.011 -2.230 24.663 1.00 0.00 H new ATOM 0 HD13 LEU X 55 30.640 -1.866 23.589 1.00 0.00 H new ATOM 0 HD21 LEU X 55 31.645 -3.461 21.169 1.00 0.00 H new ATOM 0 HD22 LEU X 55 30.968 -1.816 21.112 1.00 0.00 H new ATOM 0 HD23 LEU X 55 32.576 -2.142 20.421 1.00 0.00 H new ATOM 791 N ARG X 56 34.873 1.832 22.544 1.00 0.00 N ATOM 792 CA ARG X 56 35.084 3.274 22.527 1.00 0.00 C ATOM 793 C ARG X 56 35.813 3.697 21.252 1.00 0.00 C ATOM 794 O ARG X 56 35.396 4.643 20.582 1.00 0.00 O ATOM 795 CB ARG X 56 35.906 3.694 23.746 1.00 0.00 C ATOM 796 CG ARG X 56 36.111 5.209 23.726 1.00 0.00 C ATOM 797 CD ARG X 56 36.785 5.648 25.022 1.00 0.00 C ATOM 798 NE ARG X 56 35.884 5.466 26.153 1.00 0.00 N ATOM 799 CZ ARG X 56 36.281 5.709 27.400 1.00 0.00 C ATOM 800 NH1 ARG X 56 37.503 6.117 27.637 1.00 0.00 N ATOM 801 NH2 ARG X 56 35.450 5.538 28.392 1.00 0.00 N ATOM 0 H ARG X 56 35.288 1.350 23.341 1.00 0.00 H new ATOM 0 HA ARG X 56 34.111 3.764 22.555 1.00 0.00 H new ATOM 0 HB2 ARG X 56 35.395 3.398 24.662 1.00 0.00 H new ATOM 0 HB3 ARG X 56 36.870 3.186 23.740 1.00 0.00 H new ATOM 0 HG2 ARG X 56 36.724 5.492 22.871 1.00 0.00 H new ATOM 0 HG3 ARG X 56 35.152 5.715 23.613 1.00 0.00 H new ATOM 0 HD2 ARG X 56 37.696 5.071 25.179 1.00 0.00 H new ATOM 0 HD3 ARG X 56 37.080 6.695 24.949 1.00 0.00 H new ATOM 0 HE ARG X 56 34.930 5.146 25.986 1.00 0.00 H new ATOM 0 HH11 ARG X 56 38.155 6.250 26.864 1.00 0.00 H new ATOM 0 HH12 ARG X 56 37.802 6.302 28.594 1.00 0.00 H new ATOM 0 HH21 ARG X 56 34.498 5.219 28.211 1.00 0.00 H new ATOM 0 HH22 ARG X 56 35.752 5.724 29.348 1.00 0.00 H new ATOM 815 N ARG X 57 36.888 2.982 20.904 1.00 0.00 N ATOM 816 CA ARG X 57 37.636 3.281 19.707 1.00 0.00 C ATOM 817 C ARG X 57 36.779 3.045 18.470 1.00 0.00 C ATOM 818 O ARG X 57 36.850 3.801 17.503 1.00 0.00 O ATOM 819 CB ARG X 57 38.888 2.410 19.657 1.00 0.00 C ATOM 820 CG ARG X 57 39.643 2.696 18.367 1.00 0.00 C ATOM 821 CD ARG X 57 40.971 1.952 18.382 1.00 0.00 C ATOM 822 NE ARG X 57 41.897 2.565 19.325 1.00 0.00 N ATOM 823 CZ ARG X 57 43.117 2.067 19.524 1.00 0.00 C ATOM 824 NH1 ARG X 57 43.514 1.003 18.871 1.00 0.00 N ATOM 825 NH2 ARG X 57 43.923 2.644 20.373 1.00 0.00 N ATOM 0 H ARG X 57 37.249 2.195 21.443 1.00 0.00 H new ATOM 0 HA ARG X 57 37.929 4.331 19.724 1.00 0.00 H new ATOM 0 HB2 ARG X 57 39.524 2.616 20.518 1.00 0.00 H new ATOM 0 HB3 ARG X 57 38.615 1.356 19.707 1.00 0.00 H new ATOM 0 HG2 ARG X 57 39.049 2.384 17.508 1.00 0.00 H new ATOM 0 HG3 ARG X 57 39.815 3.767 18.263 1.00 0.00 H new ATOM 0 HD2 ARG X 57 40.806 0.909 18.653 1.00 0.00 H new ATOM 0 HD3 ARG X 57 41.407 1.956 17.383 1.00 0.00 H new ATOM 0 HE ARG X 57 41.605 3.393 19.844 1.00 0.00 H new ATOM 0 HH11 ARG X 57 42.888 0.550 18.205 1.00 0.00 H new ATOM 0 HH12 ARG X 57 44.449 0.627 19.028 1.00 0.00 H new ATOM 0 HH21 ARG X 57 43.619 3.474 20.882 1.00 0.00 H new ATOM 0 HH22 ARG X 57 44.857 2.265 20.527 1.00 0.00 H new ATOM 839 N LEU X 58 35.981 1.982 18.504 1.00 0.00 N ATOM 840 CA LEU X 58 35.123 1.646 17.373 1.00 0.00 C ATOM 841 C LEU X 58 34.170 2.799 17.076 1.00 0.00 C ATOM 842 O LEU X 58 33.753 2.996 15.945 1.00 0.00 O ATOM 843 CB LEU X 58 34.320 0.382 17.682 1.00 0.00 C ATOM 844 CG LEU X 58 34.084 -0.404 16.392 1.00 0.00 C ATOM 845 CD1 LEU X 58 35.369 -1.140 16.003 1.00 0.00 C ATOM 846 CD2 LEU X 58 32.967 -1.423 16.611 1.00 0.00 C ATOM 0 H LEU X 58 35.911 1.343 19.296 1.00 0.00 H new ATOM 0 HA LEU X 58 35.750 1.468 16.500 1.00 0.00 H new ATOM 0 HB2 LEU X 58 34.857 -0.235 18.403 1.00 0.00 H new ATOM 0 HB3 LEU X 58 33.366 0.647 18.138 1.00 0.00 H new ATOM 0 HG LEU X 58 33.799 0.284 15.596 1.00 0.00 H new ATOM 0 HD11 LEU X 58 35.203 -1.701 15.083 1.00 0.00 H new ATOM 0 HD12 LEU X 58 36.170 -0.417 15.847 1.00 0.00 H new ATOM 0 HD13 LEU X 58 35.651 -1.827 16.801 1.00 0.00 H new ATOM 0 HD21 LEU X 58 32.800 -1.983 15.691 1.00 0.00 H new ATOM 0 HD22 LEU X 58 33.253 -2.111 17.407 1.00 0.00 H new ATOM 0 HD23 LEU X 58 32.051 -0.904 16.892 1.00 0.00 H new ATOM 858 N ASP X 59 33.833 3.562 18.101 1.00 0.00 N ATOM 859 CA ASP X 59 32.934 4.700 17.934 1.00 0.00 C ATOM 860 C ASP X 59 33.539 5.724 16.975 1.00 0.00 C ATOM 861 O ASP X 59 32.823 6.399 16.235 1.00 0.00 O ATOM 862 CB ASP X 59 32.670 5.364 19.285 1.00 0.00 C ATOM 863 CG ASP X 59 31.552 6.392 19.153 1.00 0.00 C ATOM 864 OD1 ASP X 59 31.096 6.605 18.042 1.00 0.00 O ATOM 865 OD2 ASP X 59 31.170 6.955 20.167 1.00 0.00 O ATOM 0 H ASP X 59 34.164 3.419 19.055 1.00 0.00 H new ATOM 0 HA ASP X 59 31.994 4.336 17.519 1.00 0.00 H new ATOM 0 HB2 ASP X 59 32.396 4.610 20.023 1.00 0.00 H new ATOM 0 HB3 ASP X 59 33.578 5.847 19.645 1.00 0.00 H new ATOM 870 N MET X 60 34.863 5.846 17.006 1.00 0.00 N ATOM 871 CA MET X 60 35.551 6.802 16.147 1.00 0.00 C ATOM 872 C MET X 60 35.481 6.371 14.682 1.00 0.00 C ATOM 873 O MET X 60 35.770 7.160 13.782 1.00 0.00 O ATOM 874 CB MET X 60 37.014 6.929 16.576 1.00 0.00 C ATOM 875 CG MET X 60 37.085 7.617 17.942 1.00 0.00 C ATOM 876 SD MET X 60 38.808 8.001 18.338 1.00 0.00 S ATOM 877 CE MET X 60 39.333 6.318 18.758 1.00 0.00 C ATOM 0 H MET X 60 35.476 5.300 17.611 1.00 0.00 H new ATOM 0 HA MET X 60 35.056 7.768 16.247 1.00 0.00 H new ATOM 0 HB2 MET X 60 37.476 5.943 16.628 1.00 0.00 H new ATOM 0 HB3 MET X 60 37.573 7.504 15.837 1.00 0.00 H new ATOM 0 HG2 MET X 60 36.491 8.531 17.932 1.00 0.00 H new ATOM 0 HG3 MET X 60 36.660 6.970 18.709 1.00 0.00 H new ATOM 0 HE1 MET X 60 40.302 6.115 18.302 1.00 0.00 H new ATOM 0 HE2 MET X 60 39.414 6.222 19.841 1.00 0.00 H new ATOM 0 HE3 MET X 60 38.599 5.604 18.384 1.00 0.00 H new ATOM 887 N TYR X 61 35.092 5.121 14.448 1.00 0.00 N ATOM 888 CA TYR X 61 34.988 4.603 13.085 1.00 0.00 C ATOM 889 C TYR X 61 33.741 5.135 12.403 1.00 0.00 C ATOM 890 O TYR X 61 33.587 4.997 11.189 1.00 0.00 O ATOM 891 CB TYR X 61 34.961 3.067 13.121 1.00 0.00 C ATOM 892 CG TYR X 61 36.307 2.535 13.578 1.00 0.00 C ATOM 893 CD1 TYR X 61 37.382 3.407 13.840 1.00 0.00 C ATOM 894 CD2 TYR X 61 36.483 1.157 13.749 1.00 0.00 C ATOM 895 CE1 TYR X 61 38.602 2.913 14.263 1.00 0.00 C ATOM 896 CE2 TYR X 61 37.718 0.660 14.181 1.00 0.00 C ATOM 897 CZ TYR X 61 38.780 1.540 14.431 1.00 0.00 C ATOM 898 OH TYR X 61 40.001 1.055 14.845 1.00 0.00 O ATOM 0 H TYR X 61 34.845 4.452 15.177 1.00 0.00 H new ATOM 0 HA TYR X 61 35.855 4.935 12.514 1.00 0.00 H new ATOM 0 HB2 TYR X 61 34.177 2.725 13.796 1.00 0.00 H new ATOM 0 HB3 TYR X 61 34.723 2.676 12.132 1.00 0.00 H new ATOM 0 HD1 TYR X 61 37.252 4.471 13.709 1.00 0.00 H new ATOM 0 HD2 TYR X 61 35.667 0.478 13.548 1.00 0.00 H new ATOM 0 HE1 TYR X 61 39.418 3.591 14.464 1.00 0.00 H new ATOM 0 HE2 TYR X 61 37.853 -0.402 14.322 1.00 0.00 H new ATOM 0 HH TYR X 61 40.367 0.460 14.158 1.00 0.00 H new ATOM 908 N CYS X 62 32.853 5.741 13.186 1.00 0.00 N ATOM 909 CA CYS X 62 31.625 6.286 12.643 1.00 0.00 C ATOM 910 C CYS X 62 31.924 7.505 11.773 1.00 0.00 C ATOM 911 O CYS X 62 32.917 8.198 11.982 1.00 0.00 O ATOM 912 CB CYS X 62 30.692 6.689 13.784 1.00 0.00 C ATOM 913 SG CYS X 62 30.341 5.249 14.825 1.00 0.00 S ATOM 0 H CYS X 62 32.965 5.864 14.192 1.00 0.00 H new ATOM 0 HA CYS X 62 31.144 5.524 12.030 1.00 0.00 H new ATOM 0 HB2 CYS X 62 31.151 7.477 14.380 1.00 0.00 H new ATOM 0 HB3 CYS X 62 29.763 7.094 13.381 1.00 0.00 H new ATOM 918 N ALA X 63 31.060 7.755 10.792 1.00 0.00 N ATOM 919 CA ALA X 63 31.236 8.879 9.896 1.00 0.00 C ATOM 920 C ALA X 63 30.966 10.194 10.624 1.00 0.00 C ATOM 921 O ALA X 63 30.266 10.220 11.638 1.00 0.00 O ATOM 922 CB ALA X 63 30.289 8.751 8.701 1.00 0.00 C ATOM 0 H ALA X 63 30.232 7.190 10.603 1.00 0.00 H new ATOM 0 HA ALA X 63 32.267 8.878 9.543 1.00 0.00 H new ATOM 0 HB1 ALA X 63 30.429 9.601 8.033 1.00 0.00 H new ATOM 0 HB2 ALA X 63 30.504 7.828 8.163 1.00 0.00 H new ATOM 0 HB3 ALA X 63 29.258 8.733 9.054 1.00 0.00 H new