USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 327 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 12 CYS SG : rot -138:sc= 1.47 USER MOD Set 1.2: A 15 CYS SG : rot 138:sc= 1.31 USER MOD Set 1.3: A 32 HIS : no HD1:sc= -0.849 K(o=-4.6,f=-7!) USER MOD Set 1.4: A 34 HIS :FLIP no HD1:sc=-0.00342 F(o=-5.8,f=-4.6) USER MOD Set 1.5: A 35 CYS SG : rot -108:sc= -6.5! USER MOD Set 2.1: A 24 CYS SG : rot 131:sc= 2.08 USER MOD Set 2.2: A 26 THR OG1 : rot 69:sc= -0.347 USER MOD Set 2.3: A 27 CYS SG : rot 60:sc= 0.74 USER MOD Set 2.4: A 29 SER OG : rot 126:sc= 0.347 USER MOD Set 2.5: A 50 CYS SG : rot 105:sc= 2.52 USER MOD Set 2.6: A 53 CYS SG : rot 27:sc= -2.21! USER MOD Single : A 8 HIS : no HD1:sc= -5.36! C(o=-5.4!,f=-8.7!) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot 28:sc= 0.337 USER MOD Single : A 30 SER OG : rot 81:sc= 0.767 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.0345 K(o=-0.035,f=-1.4!) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 90 N HIS A 8 -7.183 5.368 6.215 1.00 0.00 N ATOM 91 CA HIS A 8 -6.169 5.787 5.269 1.00 0.00 C ATOM 92 C HIS A 8 -6.330 7.252 4.896 1.00 0.00 C ATOM 93 O HIS A 8 -7.446 7.762 4.785 1.00 0.00 O ATOM 94 CB HIS A 8 -6.200 4.889 4.036 1.00 0.00 C ATOM 95 CG HIS A 8 -5.416 3.631 4.237 1.00 0.00 C ATOM 96 ND1 HIS A 8 -4.115 3.536 3.833 1.00 0.00 N ATOM 97 CD2 HIS A 8 -5.769 2.483 4.860 1.00 0.00 C ATOM 98 CE1 HIS A 8 -3.700 2.346 4.219 1.00 0.00 C ATOM 99 NE2 HIS A 8 -4.668 1.669 4.847 1.00 0.00 N ATOM 0 HA HIS A 8 -5.192 5.686 5.742 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -7.233 4.638 3.797 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -5.799 5.433 3.181 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -6.734 2.253 5.286 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -2.704 1.965 4.050 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -4.599 0.730 5.239 1.00 0.00 H new ATOM 107 N MET A 9 -5.199 7.937 4.826 1.00 0.00 N ATOM 108 CA MET A 9 -5.156 9.375 4.568 1.00 0.00 C ATOM 109 C MET A 9 -5.612 9.707 3.149 1.00 0.00 C ATOM 110 O MET A 9 -5.747 8.818 2.305 1.00 0.00 O ATOM 111 CB MET A 9 -3.730 9.896 4.772 1.00 0.00 C ATOM 112 CG MET A 9 -3.583 10.838 5.952 1.00 0.00 C ATOM 113 SD MET A 9 -1.933 11.553 6.073 1.00 0.00 S ATOM 114 CE MET A 9 -2.244 12.907 7.199 1.00 0.00 C ATOM 0 H MET A 9 -4.279 7.513 4.947 1.00 0.00 H new ATOM 0 HA MET A 9 -5.838 9.857 5.269 1.00 0.00 H new ATOM 0 HB2 MET A 9 -3.060 9.048 4.911 1.00 0.00 H new ATOM 0 HB3 MET A 9 -3.409 10.411 3.866 1.00 0.00 H new ATOM 0 HG2 MET A 9 -4.316 11.640 5.864 1.00 0.00 H new ATOM 0 HG3 MET A 9 -3.809 10.299 6.872 1.00 0.00 H new ATOM 0 HE1 MET A 9 -1.317 13.452 7.378 1.00 0.00 H new ATOM 0 HE2 MET A 9 -2.983 13.580 6.764 1.00 0.00 H new ATOM 0 HE3 MET A 9 -2.622 12.515 8.143 1.00 0.00 H new ATOM 124 N GLU A 10 -5.815 10.994 2.887 1.00 0.00 N ATOM 125 CA GLU A 10 -6.217 11.460 1.563 1.00 0.00 C ATOM 126 C GLU A 10 -5.022 11.480 0.609 1.00 0.00 C ATOM 127 O GLU A 10 -5.181 11.353 -0.605 1.00 0.00 O ATOM 128 CB GLU A 10 -6.851 12.853 1.657 1.00 0.00 C ATOM 129 CG GLU A 10 -5.873 13.953 2.038 1.00 0.00 C ATOM 130 CD GLU A 10 -6.443 14.920 3.053 1.00 0.00 C ATOM 131 OE1 GLU A 10 -7.403 15.647 2.717 1.00 0.00 O ATOM 132 OE2 GLU A 10 -5.939 14.962 4.194 1.00 0.00 O ATOM 0 H GLU A 10 -5.707 11.737 3.578 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.958 10.766 1.166 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.304 13.100 0.697 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.656 12.826 2.392 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.966 13.503 2.442 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.584 14.502 1.142 1.00 0.00 H new ATOM 139 N PHE A 11 -3.822 11.521 1.174 1.00 0.00 N ATOM 140 CA PHE A 11 -2.604 11.415 0.390 1.00 0.00 C ATOM 141 C PHE A 11 -1.731 10.330 0.983 1.00 0.00 C ATOM 142 O PHE A 11 -1.899 9.960 2.144 1.00 0.00 O ATOM 143 CB PHE A 11 -1.835 12.747 0.348 1.00 0.00 C ATOM 144 CG PHE A 11 -1.622 13.390 1.691 1.00 0.00 C ATOM 145 CD1 PHE A 11 -0.536 13.041 2.480 1.00 0.00 C ATOM 146 CD2 PHE A 11 -2.502 14.350 2.161 1.00 0.00 C ATOM 147 CE1 PHE A 11 -0.338 13.633 3.709 1.00 0.00 C ATOM 148 CE2 PHE A 11 -2.308 14.948 3.390 1.00 0.00 C ATOM 149 CZ PHE A 11 -1.227 14.587 4.166 1.00 0.00 C ATOM 0 H PHE A 11 -3.669 11.627 2.177 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.874 11.163 -0.636 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.864 12.576 -0.116 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.376 13.444 -0.292 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.163 12.297 2.127 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.352 14.635 1.558 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.511 13.351 4.314 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -3.001 15.697 3.743 1.00 0.00 H new ATOM 0 HZ PHE A 11 -1.075 15.049 5.130 1.00 0.00 H new ATOM 159 N CYS A 12 -0.785 9.833 0.209 1.00 0.00 N ATOM 160 CA CYS A 12 0.115 8.819 0.712 1.00 0.00 C ATOM 161 C CYS A 12 1.128 9.453 1.659 1.00 0.00 C ATOM 162 O CYS A 12 1.587 10.572 1.437 1.00 0.00 O ATOM 163 CB CYS A 12 0.815 8.090 -0.432 1.00 0.00 C ATOM 164 SG CYS A 12 2.568 7.834 -0.154 1.00 0.00 S ATOM 0 H CYS A 12 -0.622 10.112 -0.759 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.465 8.079 1.263 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.335 7.123 -0.584 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.681 8.660 -1.351 1.00 0.00 H new ATOM 0 HG CYS A 12 3.220 8.064 -1.255 1.00 0.00 H new ATOM 170 N ARG A 13 1.384 8.760 2.753 1.00 0.00 N ATOM 171 CA ARG A 13 2.225 9.252 3.836 1.00 0.00 C ATOM 172 C ARG A 13 3.603 9.727 3.358 1.00 0.00 C ATOM 173 O ARG A 13 4.056 10.801 3.741 1.00 0.00 O ATOM 174 CB ARG A 13 2.387 8.137 4.867 1.00 0.00 C ATOM 175 CG ARG A 13 3.026 8.576 6.167 1.00 0.00 C ATOM 176 CD ARG A 13 3.116 7.419 7.149 1.00 0.00 C ATOM 177 NE ARG A 13 1.802 6.842 7.446 1.00 0.00 N ATOM 178 CZ ARG A 13 1.520 6.175 8.565 1.00 0.00 C ATOM 179 NH1 ARG A 13 2.454 5.997 9.492 1.00 0.00 N ATOM 180 NH2 ARG A 13 0.296 5.699 8.763 1.00 0.00 N ATOM 0 H ARG A 13 1.010 7.826 2.920 1.00 0.00 H new ATOM 0 HA ARG A 13 1.735 10.122 4.272 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.406 7.713 5.083 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.989 7.340 4.431 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.023 8.970 5.971 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.444 9.386 6.607 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.766 6.646 6.739 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.577 7.765 8.074 1.00 0.00 H new ATOM 0 HE ARG A 13 1.060 6.958 6.756 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.392 6.371 9.349 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.233 5.486 10.347 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.428 5.844 8.059 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.080 5.188 9.619 1.00 0.00 H new ATOM 194 N VAL A 14 4.318 8.865 2.648 1.00 0.00 N ATOM 195 CA VAL A 14 5.717 9.134 2.309 1.00 0.00 C ATOM 196 C VAL A 14 5.860 10.101 1.132 1.00 0.00 C ATOM 197 O VAL A 14 6.766 10.934 1.110 1.00 0.00 O ATOM 198 CB VAL A 14 6.470 7.825 1.993 1.00 0.00 C ATOM 199 CG1 VAL A 14 7.964 8.071 1.849 1.00 0.00 C ATOM 200 CG2 VAL A 14 6.202 6.794 3.074 1.00 0.00 C ATOM 0 H VAL A 14 3.959 7.978 2.295 1.00 0.00 H new ATOM 0 HA VAL A 14 6.159 9.607 3.186 1.00 0.00 H new ATOM 0 HB VAL A 14 6.102 7.442 1.041 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.468 7.130 1.627 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.140 8.778 1.038 1.00 0.00 H new ATOM 0 HG13 VAL A 14 8.356 8.482 2.779 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.738 5.874 2.841 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.542 7.178 4.036 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.133 6.588 3.123 1.00 0.00 H new ATOM 210 N CYS A 15 4.961 10.008 0.161 1.00 0.00 N ATOM 211 CA CYS A 15 5.018 10.894 -0.996 1.00 0.00 C ATOM 212 C CYS A 15 4.415 12.252 -0.670 1.00 0.00 C ATOM 213 O CYS A 15 4.649 13.226 -1.389 1.00 0.00 O ATOM 214 CB CYS A 15 4.268 10.290 -2.187 1.00 0.00 C ATOM 215 SG CYS A 15 4.937 8.711 -2.795 1.00 0.00 S ATOM 0 H CYS A 15 4.193 9.337 0.149 1.00 0.00 H new ATOM 0 HA CYS A 15 6.069 11.018 -1.257 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.226 10.141 -1.904 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.276 11.010 -3.005 1.00 0.00 H new ATOM 0 HG CYS A 15 3.957 7.902 -3.071 1.00 0.00 H new ATOM 220 N LYS A 16 3.490 12.258 0.296 1.00 0.00 N ATOM 221 CA LYS A 16 2.684 13.438 0.602 1.00 0.00 C ATOM 222 C LYS A 16 1.795 13.759 -0.592 1.00 0.00 C ATOM 223 O LYS A 16 1.326 14.887 -0.763 1.00 0.00 O ATOM 224 CB LYS A 16 3.565 14.637 0.973 1.00 0.00 C ATOM 225 CG LYS A 16 4.322 14.448 2.279 1.00 0.00 C ATOM 226 CD LYS A 16 5.571 15.311 2.331 1.00 0.00 C ATOM 227 CE LYS A 16 6.584 14.891 1.279 1.00 0.00 C ATOM 228 NZ LYS A 16 7.860 15.644 1.403 1.00 0.00 N ATOM 0 H LYS A 16 3.282 11.450 0.882 1.00 0.00 H new ATOM 0 HA LYS A 16 2.059 13.224 1.469 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.280 14.816 0.170 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.941 15.528 1.049 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.671 14.698 3.117 1.00 0.00 H new ATOM 0 HG3 LYS A 16 4.598 13.400 2.392 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.299 16.356 2.179 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.022 15.240 3.321 1.00 0.00 H new ATOM 0 HE2 LYS A 16 6.782 13.823 1.373 1.00 0.00 H new ATOM 0 HE3 LYS A 16 6.163 15.051 0.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 8.523 15.327 0.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 7.675 16.661 1.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 8.275 15.471 2.341 1.00 0.00 H new ATOM 242 N ASP A 17 1.604 12.743 -1.427 1.00 0.00 N ATOM 243 CA ASP A 17 0.822 12.861 -2.643 1.00 0.00 C ATOM 244 C ASP A 17 -0.203 11.740 -2.716 1.00 0.00 C ATOM 245 O ASP A 17 0.076 10.606 -2.315 1.00 0.00 O ATOM 246 CB ASP A 17 1.739 12.829 -3.873 1.00 0.00 C ATOM 247 CG ASP A 17 1.001 12.482 -5.152 1.00 0.00 C ATOM 248 OD1 ASP A 17 0.428 13.395 -5.779 1.00 0.00 O ATOM 249 OD2 ASP A 17 0.997 11.296 -5.540 1.00 0.00 O ATOM 0 H ASP A 17 1.991 11.812 -1.274 1.00 0.00 H new ATOM 0 HA ASP A 17 0.296 13.816 -2.630 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.218 13.802 -3.988 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.533 12.101 -3.709 1.00 0.00 H new ATOM 254 N GLY A 18 -1.408 12.081 -3.136 1.00 0.00 N ATOM 255 CA GLY A 18 -2.483 11.114 -3.188 1.00 0.00 C ATOM 256 C GLY A 18 -2.967 10.857 -4.600 1.00 0.00 C ATOM 257 O GLY A 18 -4.167 10.677 -4.826 1.00 0.00 O ATOM 0 H GLY A 18 -1.664 13.019 -3.445 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.145 10.176 -2.747 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.316 11.469 -2.581 1.00 0.00 H new ATOM 261 N GLY A 19 -2.030 10.776 -5.542 1.00 0.00 N ATOM 262 CA GLY A 19 -2.382 10.477 -6.923 1.00 0.00 C ATOM 263 C GLY A 19 -2.972 9.088 -7.055 1.00 0.00 C ATOM 264 O GLY A 19 -3.840 8.834 -7.893 1.00 0.00 O ATOM 0 H GLY A 19 -1.033 10.912 -5.375 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.099 11.214 -7.285 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.495 10.559 -7.552 1.00 0.00 H new ATOM 268 N GLU A 20 -2.588 8.247 -6.120 1.00 0.00 N ATOM 269 CA GLU A 20 -3.124 6.911 -5.969 1.00 0.00 C ATOM 270 C GLU A 20 -2.847 6.499 -4.536 1.00 0.00 C ATOM 271 O GLU A 20 -2.116 7.204 -3.840 1.00 0.00 O ATOM 272 CB GLU A 20 -2.458 5.935 -6.947 1.00 0.00 C ATOM 273 CG GLU A 20 -3.443 5.079 -7.721 1.00 0.00 C ATOM 274 CD GLU A 20 -3.044 4.896 -9.171 1.00 0.00 C ATOM 275 OE1 GLU A 20 -1.880 5.196 -9.520 1.00 0.00 O ATOM 276 OE2 GLU A 20 -3.897 4.459 -9.972 1.00 0.00 O ATOM 0 H GLU A 20 -1.877 8.478 -5.426 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.192 6.895 -6.188 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.849 6.500 -7.652 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -1.782 5.284 -6.393 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -3.522 4.102 -7.244 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.431 5.537 -7.675 1.00 0.00 H new ATOM 283 N LEU A 21 -3.437 5.414 -4.067 1.00 0.00 N ATOM 284 CA LEU A 21 -3.196 4.993 -2.696 1.00 0.00 C ATOM 285 C LEU A 21 -3.454 3.519 -2.472 1.00 0.00 C ATOM 286 O LEU A 21 -4.589 3.044 -2.549 1.00 0.00 O ATOM 287 CB LEU A 21 -4.005 5.841 -1.715 1.00 0.00 C ATOM 288 CG LEU A 21 -3.236 7.053 -1.209 1.00 0.00 C ATOM 289 CD1 LEU A 21 -4.147 8.073 -0.561 1.00 0.00 C ATOM 290 CD2 LEU A 21 -2.154 6.613 -0.246 1.00 0.00 C ATOM 0 H LEU A 21 -4.072 4.820 -4.599 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.134 5.152 -2.509 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.922 6.175 -2.201 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -4.301 5.224 -0.867 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.775 7.538 -2.069 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.556 8.921 -0.215 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.883 8.417 -1.287 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.659 7.617 0.287 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.608 7.486 0.112 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.608 6.097 0.600 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.466 5.939 -0.755 1.00 0.00 H new ATOM 302 N LEU A 22 -2.413 2.848 -2.014 1.00 0.00 N ATOM 303 CA LEU A 22 -2.526 1.470 -1.565 1.00 0.00 C ATOM 304 C LEU A 22 -2.976 1.461 -0.111 1.00 0.00 C ATOM 305 O LEU A 22 -2.458 2.225 0.705 1.00 0.00 O ATOM 306 CB LEU A 22 -1.184 0.751 -1.715 1.00 0.00 C ATOM 307 CG LEU A 22 -1.261 -0.648 -2.327 1.00 0.00 C ATOM 308 CD1 LEU A 22 -2.119 -0.646 -3.583 1.00 0.00 C ATOM 309 CD2 LEU A 22 0.133 -1.167 -2.638 1.00 0.00 C ATOM 0 H LEU A 22 -1.473 3.237 -1.943 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.260 0.944 -2.176 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.528 1.365 -2.332 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.718 0.675 -0.732 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.727 -1.312 -1.599 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.158 -1.653 -3.999 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.128 -0.317 -3.334 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.687 0.034 -4.318 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.061 -2.164 -3.073 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.621 -0.497 -3.345 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.717 -1.213 -1.719 1.00 0.00 H new ATOM 321 N CYS A 23 -4.039 0.727 0.174 1.00 0.00 N ATOM 322 CA CYS A 23 -4.646 0.767 1.495 1.00 0.00 C ATOM 323 C CYS A 23 -4.648 -0.603 2.164 1.00 0.00 C ATOM 324 O CYS A 23 -5.341 -1.522 1.722 1.00 0.00 O ATOM 325 CB CYS A 23 -6.077 1.307 1.396 1.00 0.00 C ATOM 326 SG CYS A 23 -6.322 2.504 0.063 1.00 0.00 S ATOM 0 H CYS A 23 -4.498 0.100 -0.487 1.00 0.00 H new ATOM 0 HA CYS A 23 -4.045 1.433 2.115 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -6.760 0.471 1.249 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -6.344 1.775 2.344 1.00 0.00 H new ATOM 0 HG CYS A 23 -5.470 2.272 -0.891 1.00 0.00 H new ATOM 332 N CYS A 24 -3.937 -0.701 3.286 1.00 0.00 N ATOM 333 CA CYS A 24 -3.933 -1.903 4.098 1.00 0.00 C ATOM 334 C CYS A 24 -5.328 -2.178 4.638 1.00 0.00 C ATOM 335 O CYS A 24 -6.095 -1.252 4.918 1.00 0.00 O ATOM 336 CB CYS A 24 -2.955 -1.758 5.266 1.00 0.00 C ATOM 337 SG CYS A 24 -2.772 -3.253 6.303 1.00 0.00 S ATOM 0 H CYS A 24 -3.352 0.050 3.651 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.618 -2.737 3.471 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.977 -1.485 4.871 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.285 -0.933 5.897 1.00 0.00 H new ATOM 0 HG CYS A 24 -1.509 -3.517 6.465 1.00 0.00 H new ATOM 342 N ASP A 25 -5.622 -3.445 4.846 1.00 0.00 N ATOM 343 CA ASP A 25 -6.894 -3.850 5.421 1.00 0.00 C ATOM 344 C ASP A 25 -6.807 -3.851 6.943 1.00 0.00 C ATOM 345 O ASP A 25 -7.814 -3.994 7.638 1.00 0.00 O ATOM 346 CB ASP A 25 -7.281 -5.244 4.921 1.00 0.00 C ATOM 347 CG ASP A 25 -8.761 -5.534 5.075 1.00 0.00 C ATOM 348 OD1 ASP A 25 -9.576 -4.882 4.390 1.00 0.00 O ATOM 349 OD2 ASP A 25 -9.116 -6.436 5.864 1.00 0.00 O ATOM 0 H ASP A 25 -4.995 -4.218 4.625 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.659 -3.138 5.110 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -7.004 -5.338 3.871 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -6.710 -5.993 5.469 1.00 0.00 H new ATOM 354 N THR A 26 -5.597 -3.691 7.457 1.00 0.00 N ATOM 355 CA THR A 26 -5.375 -3.718 8.891 1.00 0.00 C ATOM 356 C THR A 26 -4.915 -2.364 9.422 1.00 0.00 C ATOM 357 O THR A 26 -5.568 -1.771 10.285 1.00 0.00 O ATOM 358 CB THR A 26 -4.334 -4.790 9.264 1.00 0.00 C ATOM 359 OG1 THR A 26 -4.023 -5.592 8.113 1.00 0.00 O ATOM 360 CG2 THR A 26 -4.854 -5.675 10.385 1.00 0.00 C ATOM 0 H THR A 26 -4.755 -3.541 6.901 1.00 0.00 H new ATOM 0 HA THR A 26 -6.332 -3.962 9.353 1.00 0.00 H new ATOM 0 HB THR A 26 -3.430 -4.289 9.609 1.00 0.00 H new ATOM 0 HG1 THR A 26 -3.531 -5.051 7.460 1.00 0.00 H new ATOM 0 HG21 THR A 26 -4.104 -6.426 10.634 1.00 0.00 H new ATOM 0 HG22 THR A 26 -5.062 -5.065 11.264 1.00 0.00 H new ATOM 0 HG23 THR A 26 -5.770 -6.170 10.062 1.00 0.00 H new ATOM 368 N CYS A 27 -3.773 -1.899 8.939 1.00 0.00 N ATOM 369 CA CYS A 27 -3.191 -0.657 9.420 1.00 0.00 C ATOM 370 C CYS A 27 -3.571 0.524 8.524 1.00 0.00 C ATOM 371 O CYS A 27 -4.013 0.339 7.389 1.00 0.00 O ATOM 372 CB CYS A 27 -1.668 -0.800 9.505 1.00 0.00 C ATOM 373 SG CYS A 27 -1.067 -2.526 9.490 1.00 0.00 S ATOM 0 H CYS A 27 -3.230 -2.365 8.212 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.590 -0.454 10.414 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.218 -0.265 8.669 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.321 -0.316 10.418 1.00 0.00 H new ATOM 0 HG CYS A 27 -1.439 -3.105 8.387 1.00 0.00 H new ATOM 378 N PRO A 28 -3.456 1.756 9.047 1.00 0.00 N ATOM 379 CA PRO A 28 -3.803 2.971 8.327 1.00 0.00 C ATOM 380 C PRO A 28 -2.587 3.610 7.653 1.00 0.00 C ATOM 381 O PRO A 28 -2.392 4.825 7.711 1.00 0.00 O ATOM 382 CB PRO A 28 -4.339 3.881 9.442 1.00 0.00 C ATOM 383 CG PRO A 28 -3.858 3.293 10.740 1.00 0.00 C ATOM 384 CD PRO A 28 -3.033 2.075 10.412 1.00 0.00 C ATOM 0 HA PRO A 28 -4.512 2.790 7.519 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -3.975 4.901 9.319 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -5.428 3.926 9.416 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -3.263 4.020 11.293 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -4.702 3.024 11.374 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -1.964 2.283 10.466 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -3.233 1.254 11.100 1.00 0.00 H new ATOM 392 N SER A 29 -1.732 2.776 7.081 1.00 0.00 N ATOM 393 CA SER A 29 -0.500 3.247 6.469 1.00 0.00 C ATOM 394 C SER A 29 -0.695 3.520 4.980 1.00 0.00 C ATOM 395 O SER A 29 -0.409 2.668 4.139 1.00 0.00 O ATOM 396 CB SER A 29 0.602 2.210 6.680 1.00 0.00 C ATOM 397 OG SER A 29 0.142 1.149 7.503 1.00 0.00 O ATOM 0 H SER A 29 -1.870 1.767 7.028 1.00 0.00 H new ATOM 0 HA SER A 29 -0.211 4.185 6.943 1.00 0.00 H new ATOM 0 HB2 SER A 29 0.926 1.816 5.717 1.00 0.00 H new ATOM 0 HB3 SER A 29 1.470 2.683 7.139 1.00 0.00 H new ATOM 0 HG SER A 29 0.283 0.294 7.044 1.00 0.00 H new ATOM 403 N SER A 30 -1.239 4.690 4.670 1.00 0.00 N ATOM 404 CA SER A 30 -1.522 5.066 3.292 1.00 0.00 C ATOM 405 C SER A 30 -0.229 5.251 2.502 1.00 0.00 C ATOM 406 O SER A 30 0.507 6.215 2.719 1.00 0.00 O ATOM 407 CB SER A 30 -2.348 6.353 3.275 1.00 0.00 C ATOM 408 OG SER A 30 -2.696 6.746 4.595 1.00 0.00 O ATOM 0 H SER A 30 -1.494 5.398 5.359 1.00 0.00 H new ATOM 0 HA SER A 30 -2.091 4.266 2.818 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.781 7.148 2.792 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.252 6.203 2.685 1.00 0.00 H new ATOM 0 HG SER A 30 -1.939 7.213 5.008 1.00 0.00 H new ATOM 414 N TYR A 31 0.067 4.299 1.625 1.00 0.00 N ATOM 415 CA TYR A 31 1.299 4.327 0.843 1.00 0.00 C ATOM 416 C TYR A 31 1.003 4.122 -0.646 1.00 0.00 C ATOM 417 O TYR A 31 -0.152 4.045 -1.052 1.00 0.00 O ATOM 418 CB TYR A 31 2.249 3.216 1.304 1.00 0.00 C ATOM 419 CG TYR A 31 2.793 3.376 2.706 1.00 0.00 C ATOM 420 CD1 TYR A 31 3.229 4.605 3.177 1.00 0.00 C ATOM 421 CD2 TYR A 31 2.890 2.278 3.549 1.00 0.00 C ATOM 422 CE1 TYR A 31 3.746 4.736 4.453 1.00 0.00 C ATOM 423 CE2 TYR A 31 3.403 2.400 4.824 1.00 0.00 C ATOM 424 CZ TYR A 31 3.828 3.629 5.271 1.00 0.00 C ATOM 425 OH TYR A 31 4.345 3.751 6.541 1.00 0.00 O ATOM 0 H TYR A 31 -0.531 3.495 1.437 1.00 0.00 H new ATOM 0 HA TYR A 31 1.763 5.302 0.993 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.725 2.262 1.241 1.00 0.00 H new ATOM 0 HB3 TYR A 31 3.088 3.165 0.609 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.164 5.473 2.538 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.558 1.311 3.201 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.083 5.699 4.806 1.00 0.00 H new ATOM 0 HE2 TYR A 31 3.470 1.535 5.467 1.00 0.00 H new ATOM 0 HH TYR A 31 4.331 2.878 6.985 1.00 0.00 H new ATOM 435 N HIS A 32 2.056 3.852 -1.410 1.00 0.00 N ATOM 436 CA HIS A 32 1.924 3.399 -2.794 1.00 0.00 C ATOM 437 C HIS A 32 2.594 2.036 -2.912 1.00 0.00 C ATOM 438 O HIS A 32 2.359 1.156 -2.088 1.00 0.00 O ATOM 439 CB HIS A 32 2.581 4.373 -3.785 1.00 0.00 C ATOM 440 CG HIS A 32 1.789 5.605 -4.072 1.00 0.00 C ATOM 441 ND1 HIS A 32 2.051 6.791 -3.441 1.00 0.00 N ATOM 442 CD2 HIS A 32 0.761 5.784 -4.931 1.00 0.00 C ATOM 443 CE1 HIS A 32 1.181 7.661 -3.919 1.00 0.00 C ATOM 444 NE2 HIS A 32 0.380 7.097 -4.835 1.00 0.00 N ATOM 0 H HIS A 32 3.021 3.940 -1.092 1.00 0.00 H new ATOM 0 HA HIS A 32 0.864 3.345 -3.042 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.554 4.667 -3.392 1.00 0.00 H new ATOM 0 HB3 HIS A 32 2.762 3.848 -4.723 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.322 5.034 -5.572 1.00 0.00 H new ATOM 0 HE1 HIS A 32 1.122 8.695 -3.612 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -0.366 7.555 -5.358 1.00 0.00 H new ATOM 452 N ILE A 33 3.496 1.890 -3.875 1.00 0.00 N ATOM 453 CA ILE A 33 4.226 0.643 -4.048 1.00 0.00 C ATOM 454 C ILE A 33 5.729 0.828 -3.835 1.00 0.00 C ATOM 455 O ILE A 33 6.499 -0.120 -3.964 1.00 0.00 O ATOM 456 CB ILE A 33 3.981 0.038 -5.446 1.00 0.00 C ATOM 457 CG1 ILE A 33 4.128 1.113 -6.531 1.00 0.00 C ATOM 458 CG2 ILE A 33 2.602 -0.600 -5.506 1.00 0.00 C ATOM 459 CD1 ILE A 33 3.748 0.638 -7.918 1.00 0.00 C ATOM 0 H ILE A 33 3.738 2.619 -4.546 1.00 0.00 H new ATOM 0 HA ILE A 33 3.849 -0.043 -3.289 1.00 0.00 H new ATOM 0 HB ILE A 33 4.729 -0.734 -5.629 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.507 1.969 -6.268 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.161 1.461 -6.547 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.440 -1.024 -6.497 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.534 -1.390 -4.758 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.842 0.156 -5.306 1.00 0.00 H new ATOM 0 HD11 ILE A 33 3.878 1.453 -8.630 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.386 -0.199 -8.204 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.706 0.317 -7.920 1.00 0.00 H new ATOM 470 N HIS A 34 6.150 2.046 -3.516 1.00 0.00 N ATOM 471 CA HIS A 34 7.573 2.322 -3.310 1.00 0.00 C ATOM 472 C HIS A 34 7.795 3.201 -2.080 1.00 0.00 C ATOM 473 O HIS A 34 8.907 3.664 -1.823 1.00 0.00 O ATOM 474 CB HIS A 34 8.188 2.968 -4.564 1.00 0.00 C ATOM 475 CG HIS A 34 7.676 4.345 -4.891 1.00 0.00 C ATOM 476 ND1 HIS A 34 6.464 4.902 -4.649 1.00 0.00 N flip ATOM 477 CD2 HIS A 34 8.460 5.264 -5.549 1.00 0.00 C flip ATOM 478 CE1 HIS A 34 6.495 6.172 -5.162 1.00 0.00 C flip ATOM 479 NE2 HIS A 34 7.713 6.345 -5.692 1.00 0.00 N flip ATOM 0 H HIS A 34 5.537 2.852 -3.395 1.00 0.00 H new ATOM 0 HA HIS A 34 8.076 1.372 -3.132 1.00 0.00 H new ATOM 0 HB2 HIS A 34 9.269 3.021 -4.433 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.002 2.316 -5.418 1.00 0.00 H new ATOM 0 HD2 HIS A 34 9.479 5.130 -5.881 1.00 0.00 H new ATOM 0 HE1 HIS A 34 5.692 6.894 -5.143 1.00 0.00 H new ATOM 0 HE2 HIS A 34 8.025 7.202 -6.148 1.00 0.00 H new ATOM 487 N CYS A 35 6.718 3.464 -1.356 1.00 0.00 N ATOM 488 CA CYS A 35 6.760 4.333 -0.190 1.00 0.00 C ATOM 489 C CYS A 35 7.031 3.496 1.058 1.00 0.00 C ATOM 490 O CYS A 35 7.300 4.017 2.139 1.00 0.00 O ATOM 491 CB CYS A 35 5.417 5.047 -0.112 1.00 0.00 C ATOM 492 SG CYS A 35 4.657 5.128 -1.759 1.00 0.00 S ATOM 0 H CYS A 35 5.794 3.083 -1.559 1.00 0.00 H new ATOM 0 HA CYS A 35 7.559 5.071 -0.263 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.756 4.521 0.577 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.554 6.053 0.284 1.00 0.00 H new ATOM 0 HG CYS A 35 4.709 6.349 -2.201 1.00 0.00 H new ATOM 497 N LEU A 36 7.044 2.186 0.857 1.00 0.00 N ATOM 498 CA LEU A 36 7.367 1.234 1.907 1.00 0.00 C ATOM 499 C LEU A 36 8.840 0.846 1.808 1.00 0.00 C ATOM 500 O LEU A 36 9.617 1.533 1.145 1.00 0.00 O ATOM 501 CB LEU A 36 6.479 -0.010 1.779 1.00 0.00 C ATOM 502 CG LEU A 36 5.434 0.048 0.661 1.00 0.00 C ATOM 503 CD1 LEU A 36 5.620 -1.105 -0.311 1.00 0.00 C ATOM 504 CD2 LEU A 36 4.030 0.029 1.240 1.00 0.00 C ATOM 0 H LEU A 36 6.830 1.754 -0.042 1.00 0.00 H new ATOM 0 HA LEU A 36 7.184 1.692 2.879 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.118 -0.877 1.613 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.965 -0.169 2.727 1.00 0.00 H new ATOM 0 HG LEU A 36 5.572 0.982 0.117 1.00 0.00 H new ATOM 0 HD11 LEU A 36 4.867 -1.044 -1.097 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.614 -1.049 -0.756 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.513 -2.050 0.221 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.302 0.071 0.430 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.885 -0.888 1.812 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.895 0.890 1.894 1.00 0.00 H new ATOM 516 N ASN A 37 9.220 -0.268 2.418 1.00 0.00 N ATOM 517 CA ASN A 37 10.605 -0.726 2.341 1.00 0.00 C ATOM 518 C ASN A 37 10.884 -1.432 1.008 1.00 0.00 C ATOM 519 O ASN A 37 11.729 -0.974 0.239 1.00 0.00 O ATOM 520 CB ASN A 37 10.968 -1.629 3.528 1.00 0.00 C ATOM 521 CG ASN A 37 12.468 -1.773 3.699 1.00 0.00 C ATOM 522 OD1 ASN A 37 13.232 -0.860 3.382 1.00 0.00 O ATOM 523 ND2 ASN A 37 12.902 -2.911 4.217 1.00 0.00 N ATOM 0 H ASN A 37 8.601 -0.866 2.965 1.00 0.00 H new ATOM 0 HA ASN A 37 11.242 0.157 2.393 1.00 0.00 H new ATOM 0 HB2 ASN A 37 10.538 -1.217 4.441 1.00 0.00 H new ATOM 0 HB3 ASN A 37 10.524 -2.614 3.382 1.00 0.00 H new ATOM 0 HD21 ASN A 37 13.901 -3.055 4.366 1.00 0.00 H new ATOM 0 HD22 ASN A 37 12.238 -3.644 4.467 1.00 0.00 H new ATOM 530 N PRO A 38 10.154 -2.517 0.672 1.00 0.00 N ATOM 531 CA PRO A 38 10.333 -3.207 -0.605 1.00 0.00 C ATOM 532 C PRO A 38 9.494 -2.584 -1.727 1.00 0.00 C ATOM 533 O PRO A 38 8.287 -2.397 -1.580 1.00 0.00 O ATOM 534 CB PRO A 38 9.848 -4.617 -0.287 1.00 0.00 C ATOM 535 CG PRO A 38 8.776 -4.429 0.735 1.00 0.00 C ATOM 536 CD PRO A 38 9.093 -3.153 1.479 1.00 0.00 C ATOM 0 HA PRO A 38 11.359 -3.158 -0.969 1.00 0.00 H new ATOM 0 HB2 PRO A 38 9.463 -5.113 -1.178 1.00 0.00 H new ATOM 0 HB3 PRO A 38 10.658 -5.237 0.098 1.00 0.00 H new ATOM 0 HG2 PRO A 38 7.797 -4.365 0.260 1.00 0.00 H new ATOM 0 HG3 PRO A 38 8.743 -5.276 1.420 1.00 0.00 H new ATOM 0 HD2 PRO A 38 8.216 -2.511 1.560 1.00 0.00 H new ATOM 0 HD3 PRO A 38 9.433 -3.358 2.494 1.00 0.00 H new ATOM 544 N PRO A 39 10.130 -2.210 -2.846 1.00 0.00 N ATOM 545 CA PRO A 39 9.438 -1.577 -3.966 1.00 0.00 C ATOM 546 C PRO A 39 8.714 -2.589 -4.857 1.00 0.00 C ATOM 547 O PRO A 39 9.324 -3.519 -5.390 1.00 0.00 O ATOM 548 CB PRO A 39 10.568 -0.889 -4.729 1.00 0.00 C ATOM 549 CG PRO A 39 11.782 -1.711 -4.447 1.00 0.00 C ATOM 550 CD PRO A 39 11.578 -2.338 -3.090 1.00 0.00 C ATOM 0 HA PRO A 39 8.655 -0.896 -3.633 1.00 0.00 H new ATOM 0 HB2 PRO A 39 10.357 -0.851 -5.798 1.00 0.00 H new ATOM 0 HB3 PRO A 39 10.701 0.140 -4.394 1.00 0.00 H new ATOM 0 HG2 PRO A 39 11.916 -2.477 -5.211 1.00 0.00 H new ATOM 0 HG3 PRO A 39 12.679 -1.092 -4.456 1.00 0.00 H new ATOM 0 HD2 PRO A 39 11.892 -3.382 -3.082 1.00 0.00 H new ATOM 0 HD3 PRO A 39 12.158 -1.825 -2.323 1.00 0.00 H new ATOM 558 N LEU A 40 7.416 -2.397 -5.021 1.00 0.00 N ATOM 559 CA LEU A 40 6.610 -3.261 -5.867 1.00 0.00 C ATOM 560 C LEU A 40 6.373 -2.592 -7.219 1.00 0.00 C ATOM 561 O LEU A 40 6.262 -1.369 -7.300 1.00 0.00 O ATOM 562 CB LEU A 40 5.269 -3.581 -5.189 1.00 0.00 C ATOM 563 CG LEU A 40 5.263 -3.473 -3.661 1.00 0.00 C ATOM 564 CD1 LEU A 40 3.871 -3.119 -3.156 1.00 0.00 C ATOM 565 CD2 LEU A 40 5.743 -4.772 -3.028 1.00 0.00 C ATOM 0 H LEU A 40 6.894 -1.643 -4.575 1.00 0.00 H new ATOM 0 HA LEU A 40 7.147 -4.196 -6.024 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.510 -2.907 -5.587 1.00 0.00 H new ATOM 0 HB3 LEU A 40 4.974 -4.593 -5.466 1.00 0.00 H new ATOM 0 HG LEU A 40 5.949 -2.676 -3.373 1.00 0.00 H new ATOM 0 HD11 LEU A 40 3.886 -3.047 -2.069 1.00 0.00 H new ATOM 0 HD12 LEU A 40 3.563 -2.163 -3.579 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.166 -3.894 -3.458 1.00 0.00 H new ATOM 0 HD21 LEU A 40 5.731 -4.674 -1.942 1.00 0.00 H new ATOM 0 HD22 LEU A 40 5.084 -5.587 -3.326 1.00 0.00 H new ATOM 0 HD23 LEU A 40 6.758 -4.986 -3.362 1.00 0.00 H new ATOM 577 N PRO A 41 6.412 -3.365 -8.312 1.00 0.00 N ATOM 578 CA PRO A 41 6.279 -2.818 -9.668 1.00 0.00 C ATOM 579 C PRO A 41 4.831 -2.497 -10.041 1.00 0.00 C ATOM 580 O PRO A 41 4.574 -1.675 -10.920 1.00 0.00 O ATOM 581 CB PRO A 41 6.825 -3.937 -10.555 1.00 0.00 C ATOM 582 CG PRO A 41 6.598 -5.185 -9.775 1.00 0.00 C ATOM 583 CD PRO A 41 6.724 -4.805 -8.326 1.00 0.00 C ATOM 0 HA PRO A 41 6.808 -1.871 -9.773 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.308 -3.970 -11.514 1.00 0.00 H new ATOM 0 HB3 PRO A 41 7.884 -3.791 -10.769 1.00 0.00 H new ATOM 0 HG2 PRO A 41 5.612 -5.600 -9.984 1.00 0.00 H new ATOM 0 HG3 PRO A 41 7.329 -5.949 -10.042 1.00 0.00 H new ATOM 0 HD2 PRO A 41 6.031 -5.370 -7.702 1.00 0.00 H new ATOM 0 HD3 PRO A 41 7.727 -5.001 -7.947 1.00 0.00 H new ATOM 591 N GLU A 42 3.889 -3.141 -9.365 1.00 0.00 N ATOM 592 CA GLU A 42 2.474 -2.930 -9.641 1.00 0.00 C ATOM 593 C GLU A 42 1.671 -2.942 -8.349 1.00 0.00 C ATOM 594 O GLU A 42 2.146 -3.423 -7.319 1.00 0.00 O ATOM 595 CB GLU A 42 1.954 -4.006 -10.591 1.00 0.00 C ATOM 596 CG GLU A 42 1.786 -3.515 -12.019 1.00 0.00 C ATOM 597 CD GLU A 42 0.361 -3.115 -12.338 1.00 0.00 C ATOM 598 OE1 GLU A 42 -0.313 -2.534 -11.458 1.00 0.00 O ATOM 599 OE2 GLU A 42 -0.094 -3.380 -13.469 1.00 0.00 O ATOM 0 H GLU A 42 4.079 -3.814 -8.622 1.00 0.00 H new ATOM 0 HA GLU A 42 2.357 -1.955 -10.114 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.642 -4.851 -10.583 1.00 0.00 H new ATOM 0 HB3 GLU A 42 0.995 -4.372 -10.225 1.00 0.00 H new ATOM 0 HG2 GLU A 42 2.444 -2.662 -12.185 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.101 -4.299 -12.707 1.00 0.00 H new ATOM 606 N ILE A 43 0.453 -2.414 -8.408 1.00 0.00 N ATOM 607 CA ILE A 43 -0.410 -2.349 -7.237 1.00 0.00 C ATOM 608 C ILE A 43 -1.277 -3.600 -7.122 1.00 0.00 C ATOM 609 O ILE A 43 -1.982 -3.964 -8.064 1.00 0.00 O ATOM 610 CB ILE A 43 -1.323 -1.098 -7.265 1.00 0.00 C ATOM 611 CG1 ILE A 43 -2.070 -0.991 -8.597 1.00 0.00 C ATOM 612 CG2 ILE A 43 -0.508 0.164 -7.017 1.00 0.00 C ATOM 613 CD1 ILE A 43 -3.506 -0.539 -8.449 1.00 0.00 C ATOM 0 H ILE A 43 0.042 -2.025 -9.256 1.00 0.00 H new ATOM 0 HA ILE A 43 0.246 -2.283 -6.369 1.00 0.00 H new ATOM 0 HB ILE A 43 -2.059 -1.203 -6.468 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -1.542 -0.291 -9.245 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -2.052 -1.961 -9.093 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -1.166 1.033 -7.040 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -0.026 0.100 -6.041 1.00 0.00 H new ATOM 0 HG23 ILE A 43 0.252 0.264 -7.791 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -3.974 -0.486 -9.432 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -4.049 -1.250 -7.827 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -3.531 0.445 -7.981 1.00 0.00 H new ATOM 624 N PRO A 44 -1.230 -4.284 -5.969 1.00 0.00 N ATOM 625 CA PRO A 44 -2.034 -5.484 -5.729 1.00 0.00 C ATOM 626 C PRO A 44 -3.512 -5.143 -5.589 1.00 0.00 C ATOM 627 O PRO A 44 -3.960 -4.722 -4.520 1.00 0.00 O ATOM 628 CB PRO A 44 -1.496 -6.035 -4.403 1.00 0.00 C ATOM 629 CG PRO A 44 -0.236 -5.280 -4.134 1.00 0.00 C ATOM 630 CD PRO A 44 -0.395 -3.954 -4.812 1.00 0.00 C ATOM 0 HA PRO A 44 -1.961 -6.194 -6.552 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -2.217 -5.893 -3.598 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -1.304 -7.106 -4.473 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -0.078 -5.154 -3.063 1.00 0.00 H new ATOM 0 HG3 PRO A 44 0.630 -5.815 -4.523 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -0.874 -3.222 -4.162 1.00 0.00 H new ATOM 0 HD3 PRO A 44 0.565 -3.534 -5.112 1.00 0.00 H new ATOM 638 N ASN A 45 -4.246 -5.263 -6.683 1.00 0.00 N ATOM 639 CA ASN A 45 -5.659 -4.919 -6.702 1.00 0.00 C ATOM 640 C ASN A 45 -6.461 -5.865 -5.813 1.00 0.00 C ATOM 641 O ASN A 45 -6.285 -7.086 -5.860 1.00 0.00 O ATOM 642 CB ASN A 45 -6.195 -4.950 -8.138 1.00 0.00 C ATOM 643 CG ASN A 45 -7.710 -4.880 -8.197 1.00 0.00 C ATOM 644 OD1 ASN A 45 -8.377 -5.869 -8.496 1.00 0.00 O ATOM 645 ND2 ASN A 45 -8.262 -3.709 -7.928 1.00 0.00 N ATOM 0 H ASN A 45 -3.884 -5.598 -7.576 1.00 0.00 H new ATOM 0 HA ASN A 45 -5.770 -3.908 -6.309 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -5.774 -4.114 -8.697 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -5.858 -5.863 -8.628 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.276 -3.603 -7.965 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -7.674 -2.912 -7.684 1.00 0.00 H new ATOM 652 N GLY A 46 -7.277 -5.283 -4.947 1.00 0.00 N ATOM 653 CA GLY A 46 -8.066 -6.059 -4.018 1.00 0.00 C ATOM 654 C GLY A 46 -7.743 -5.718 -2.581 1.00 0.00 C ATOM 655 O GLY A 46 -7.847 -4.562 -2.169 1.00 0.00 O ATOM 0 H GLY A 46 -7.406 -4.274 -4.873 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -9.125 -5.881 -4.204 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -7.887 -7.121 -4.188 1.00 0.00 H new ATOM 659 N GLU A 47 -7.286 -6.710 -1.838 1.00 0.00 N ATOM 660 CA GLU A 47 -6.876 -6.514 -0.463 1.00 0.00 C ATOM 661 C GLU A 47 -5.369 -6.693 -0.348 1.00 0.00 C ATOM 662 O GLU A 47 -4.808 -7.652 -0.888 1.00 0.00 O ATOM 663 CB GLU A 47 -7.606 -7.505 0.449 1.00 0.00 C ATOM 664 CG GLU A 47 -6.993 -7.647 1.834 1.00 0.00 C ATOM 665 CD GLU A 47 -7.025 -9.075 2.339 1.00 0.00 C ATOM 666 OE1 GLU A 47 -6.183 -9.888 1.904 1.00 0.00 O ATOM 667 OE2 GLU A 47 -7.899 -9.389 3.174 1.00 0.00 O ATOM 0 H GLU A 47 -7.190 -7.669 -2.171 1.00 0.00 H new ATOM 0 HA GLU A 47 -7.135 -5.503 -0.150 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -8.644 -7.188 0.554 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -7.619 -8.483 -0.032 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -5.961 -7.297 1.809 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -7.530 -7.006 2.533 1.00 0.00 H new ATOM 674 N TRP A 48 -4.721 -5.759 0.322 1.00 0.00 N ATOM 675 CA TRP A 48 -3.285 -5.804 0.505 1.00 0.00 C ATOM 676 C TRP A 48 -2.940 -5.213 1.868 1.00 0.00 C ATOM 677 O TRP A 48 -3.618 -4.305 2.342 1.00 0.00 O ATOM 678 CB TRP A 48 -2.591 -5.031 -0.635 1.00 0.00 C ATOM 679 CG TRP A 48 -1.186 -4.598 -0.329 1.00 0.00 C ATOM 680 CD1 TRP A 48 -0.033 -5.274 -0.613 1.00 0.00 C ATOM 681 CD2 TRP A 48 -0.791 -3.388 0.321 1.00 0.00 C ATOM 682 NE1 TRP A 48 1.052 -4.560 -0.168 1.00 0.00 N ATOM 683 CE2 TRP A 48 0.613 -3.399 0.411 1.00 0.00 C ATOM 684 CE3 TRP A 48 -1.492 -2.299 0.842 1.00 0.00 C ATOM 685 CZ2 TRP A 48 1.327 -2.363 1.005 1.00 0.00 C ATOM 686 CZ3 TRP A 48 -0.787 -1.273 1.426 1.00 0.00 C ATOM 687 CH2 TRP A 48 0.612 -1.308 1.508 1.00 0.00 C ATOM 0 H TRP A 48 -5.173 -4.952 0.752 1.00 0.00 H new ATOM 0 HA TRP A 48 -2.932 -6.835 0.473 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -2.578 -5.658 -1.527 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -3.186 -4.149 -0.874 1.00 0.00 H new ATOM 0 HD1 TRP A 48 0.017 -6.229 -1.114 1.00 0.00 H new ATOM 0 HE1 TRP A 48 2.027 -4.848 -0.255 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -2.570 -2.263 0.787 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 2.405 -2.389 1.067 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -1.321 -0.425 1.829 1.00 0.00 H new ATOM 0 HH2 TRP A 48 1.136 -0.488 1.976 1.00 0.00 H new ATOM 698 N LEU A 49 -1.892 -5.732 2.483 1.00 0.00 N ATOM 699 CA LEU A 49 -1.417 -5.218 3.758 1.00 0.00 C ATOM 700 C LEU A 49 0.011 -4.714 3.605 1.00 0.00 C ATOM 701 O LEU A 49 0.763 -5.242 2.779 1.00 0.00 O ATOM 702 CB LEU A 49 -1.462 -6.300 4.841 1.00 0.00 C ATOM 703 CG LEU A 49 -2.539 -7.365 4.679 1.00 0.00 C ATOM 704 CD1 LEU A 49 -2.176 -8.598 5.488 1.00 0.00 C ATOM 705 CD2 LEU A 49 -3.891 -6.825 5.112 1.00 0.00 C ATOM 0 H LEU A 49 -1.350 -6.515 2.118 1.00 0.00 H new ATOM 0 HA LEU A 49 -2.071 -4.400 4.061 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.491 -6.795 4.872 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -1.603 -5.814 5.806 1.00 0.00 H new ATOM 0 HG LEU A 49 -2.603 -7.642 3.627 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -2.951 -9.354 5.366 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -1.223 -8.995 5.138 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -2.092 -8.330 6.541 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -4.648 -7.599 4.989 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -3.845 -6.525 6.159 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -4.152 -5.962 4.499 1.00 0.00 H new ATOM 717 N CYS A 50 0.403 -3.770 4.462 1.00 0.00 N ATOM 718 CA CYS A 50 1.768 -3.260 4.478 1.00 0.00 C ATOM 719 C CYS A 50 2.767 -4.414 4.606 1.00 0.00 C ATOM 720 O CYS A 50 2.428 -5.490 5.096 1.00 0.00 O ATOM 721 CB CYS A 50 1.970 -2.268 5.643 1.00 0.00 C ATOM 722 SG CYS A 50 0.449 -1.468 6.274 1.00 0.00 S ATOM 0 H CYS A 50 -0.211 -3.344 5.156 1.00 0.00 H new ATOM 0 HA CYS A 50 1.943 -2.737 3.538 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.450 -2.796 6.467 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.660 -1.490 5.318 1.00 0.00 H new ATOM 0 HG CYS A 50 0.113 -2.008 7.408 1.00 0.00 H new ATOM 727 N PRO A 51 4.013 -4.226 4.152 1.00 0.00 N ATOM 728 CA PRO A 51 5.042 -5.273 4.205 1.00 0.00 C ATOM 729 C PRO A 51 5.516 -5.564 5.633 1.00 0.00 C ATOM 730 O PRO A 51 6.680 -5.910 5.857 1.00 0.00 O ATOM 731 CB PRO A 51 6.193 -4.699 3.367 1.00 0.00 C ATOM 732 CG PRO A 51 5.598 -3.564 2.608 1.00 0.00 C ATOM 733 CD PRO A 51 4.503 -3.019 3.477 1.00 0.00 C ATOM 0 HA PRO A 51 4.661 -6.225 3.834 1.00 0.00 H new ATOM 0 HB2 PRO A 51 7.012 -4.361 4.002 1.00 0.00 H new ATOM 0 HB3 PRO A 51 6.602 -5.452 2.693 1.00 0.00 H new ATOM 0 HG2 PRO A 51 6.346 -2.800 2.397 1.00 0.00 H new ATOM 0 HG3 PRO A 51 5.205 -3.899 1.648 1.00 0.00 H new ATOM 0 HD2 PRO A 51 4.876 -2.279 4.185 1.00 0.00 H new ATOM 0 HD3 PRO A 51 3.722 -2.534 2.892 1.00 0.00 H new ATOM 741 N ARG A 52 4.604 -5.446 6.592 1.00 0.00 N ATOM 742 CA ARG A 52 4.908 -5.722 7.993 1.00 0.00 C ATOM 743 C ARG A 52 3.776 -6.510 8.651 1.00 0.00 C ATOM 744 O ARG A 52 4.015 -7.360 9.504 1.00 0.00 O ATOM 745 CB ARG A 52 5.148 -4.426 8.782 1.00 0.00 C ATOM 746 CG ARG A 52 5.668 -3.266 7.949 1.00 0.00 C ATOM 747 CD ARG A 52 5.275 -1.929 8.554 1.00 0.00 C ATOM 748 NE ARG A 52 3.875 -1.597 8.290 1.00 0.00 N ATOM 749 CZ ARG A 52 2.989 -1.280 9.235 1.00 0.00 C ATOM 750 NH1 ARG A 52 3.341 -1.281 10.517 1.00 0.00 N ATOM 751 NH2 ARG A 52 1.741 -0.986 8.893 1.00 0.00 N ATOM 0 H ARG A 52 3.640 -5.159 6.423 1.00 0.00 H new ATOM 0 HA ARG A 52 5.821 -6.317 8.011 1.00 0.00 H new ATOM 0 HB2 ARG A 52 4.213 -4.126 9.256 1.00 0.00 H new ATOM 0 HB3 ARG A 52 5.860 -4.630 9.582 1.00 0.00 H new ATOM 0 HG2 ARG A 52 6.754 -3.328 7.874 1.00 0.00 H new ATOM 0 HG3 ARG A 52 5.274 -3.338 6.935 1.00 0.00 H new ATOM 0 HD2 ARG A 52 5.444 -1.955 9.630 1.00 0.00 H new ATOM 0 HD3 ARG A 52 5.916 -1.146 8.149 1.00 0.00 H new ATOM 0 HE ARG A 52 3.556 -1.609 7.321 1.00 0.00 H new ATOM 0 HH11 ARG A 52 4.295 -1.525 10.784 1.00 0.00 H new ATOM 0 HH12 ARG A 52 2.657 -1.037 11.234 1.00 0.00 H new ATOM 0 HH21 ARG A 52 1.464 -1.003 7.912 1.00 0.00 H new ATOM 0 HH22 ARG A 52 1.059 -0.743 9.612 1.00 0.00 H new ATOM 765 N CYS A 53 2.539 -6.210 8.268 1.00 0.00 N ATOM 766 CA CYS A 53 1.372 -6.874 8.836 1.00 0.00 C ATOM 767 C CYS A 53 1.155 -8.227 8.165 1.00 0.00 C ATOM 768 O CYS A 53 0.237 -8.972 8.512 1.00 0.00 O ATOM 769 CB CYS A 53 0.170 -5.977 8.621 1.00 0.00 C ATOM 770 SG CYS A 53 0.382 -4.972 7.137 1.00 0.00 S ATOM 0 H CYS A 53 2.319 -5.507 7.562 1.00 0.00 H new ATOM 0 HA CYS A 53 1.520 -7.050 9.901 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -0.731 -6.584 8.530 1.00 0.00 H new ATOM 0 HB3 CYS A 53 0.033 -5.330 9.488 1.00 0.00 H new ATOM 0 HG CYS A 53 1.165 -5.590 6.303 1.00 0.00 H new