USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 226 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 : A 7 SER OG : rot -44:sc= 0.461 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 GLN : amide:sc= -1.02 K(o=-1,f=-2.4!) USER MOD Single : A 12 ASN : amide:sc= -2.75 K(o=-2.8,f=-12!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.312 K(o=-0.31,f=-2.4!) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.017) USER MOD Single : A 28 MET CE :methyl 180:sc= -6.56! (180deg=-6.56!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 58 N CYS A 5 -8.240 8.746 -2.086 1.00 0.00 N ATOM 59 CA CYS A 5 -8.959 7.554 -1.652 1.00 0.00 C ATOM 60 C CYS A 5 -10.361 7.515 -2.254 1.00 0.00 C ATOM 61 O CYS A 5 -11.360 7.533 -1.534 1.00 0.00 O ATOM 62 CB CYS A 5 -9.043 7.511 -0.125 1.00 0.00 C ATOM 63 SG CYS A 5 -7.430 7.646 0.712 1.00 0.00 S ATOM 0 HA CYS A 5 -8.409 6.680 -2.002 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -9.686 8.322 0.216 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -9.520 6.578 0.176 1.00 0.00 H new ATOM 68 N ILE A 6 -10.428 7.462 -3.581 1.00 0.00 N ATOM 69 CA ILE A 6 -11.707 7.419 -4.279 1.00 0.00 C ATOM 70 C ILE A 6 -12.153 5.982 -4.523 1.00 0.00 C ATOM 71 O ILE A 6 -13.332 5.657 -4.387 1.00 0.00 O ATOM 72 CB ILE A 6 -11.635 8.159 -5.630 1.00 0.00 C ATOM 73 CG1 ILE A 6 -11.013 9.544 -5.446 1.00 0.00 C ATOM 74 CG2 ILE A 6 -13.021 8.271 -6.247 1.00 0.00 C ATOM 75 CD1 ILE A 6 -11.769 10.421 -4.472 1.00 0.00 C ATOM 0 H ILE A 6 -9.612 7.448 -4.193 1.00 0.00 H new ATOM 0 HA ILE A 6 -12.434 7.918 -3.638 1.00 0.00 H new ATOM 0 HB ILE A 6 -11.003 7.586 -6.308 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -9.987 9.429 -5.098 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -10.967 10.044 -6.413 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -12.954 8.796 -7.200 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -13.428 7.273 -6.410 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -13.675 8.824 -5.574 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -11.272 11.387 -4.391 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -12.789 10.566 -4.829 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -11.792 9.942 -3.493 1.00 0.00 H new ATOM 87 N SER A 7 -11.203 5.126 -4.883 1.00 0.00 N ATOM 88 CA SER A 7 -11.498 3.722 -5.144 1.00 0.00 C ATOM 89 C SER A 7 -10.417 2.812 -4.564 1.00 0.00 C ATOM 90 O SER A 7 -10.298 1.651 -4.957 1.00 0.00 O ATOM 91 CB SER A 7 -11.630 3.480 -6.649 1.00 0.00 C ATOM 92 OG SER A 7 -12.195 2.207 -6.914 1.00 0.00 O ATOM 0 H SER A 7 -10.222 5.380 -5.001 1.00 0.00 H new ATOM 0 HA SER A 7 -12.443 3.482 -4.657 1.00 0.00 H new ATOM 0 HB2 SER A 7 -12.253 4.257 -7.092 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.649 3.551 -7.119 1.00 0.00 H new ATOM 0 HG SER A 7 -11.774 1.536 -6.338 1.00 0.00 H new ATOM 98 N ASN A 8 -9.633 3.341 -3.628 1.00 0.00 N ATOM 99 CA ASN A 8 -8.567 2.570 -2.999 1.00 0.00 C ATOM 100 C ASN A 8 -7.589 2.031 -4.043 1.00 0.00 C ATOM 101 O ASN A 8 -7.895 1.068 -4.748 1.00 0.00 O ATOM 102 CB ASN A 8 -9.157 1.410 -2.193 1.00 0.00 C ATOM 103 CG ASN A 8 -9.716 1.860 -0.858 1.00 0.00 C ATOM 104 OD1 ASN A 8 -10.834 2.368 -0.778 1.00 0.00 O ATOM 105 ND2 ASN A 8 -8.936 1.675 0.202 1.00 0.00 N ATOM 0 H ASN A 8 -9.717 4.300 -3.289 1.00 0.00 H new ATOM 0 HA ASN A 8 -8.023 3.234 -2.328 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.947 0.933 -2.773 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.386 0.658 -2.026 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -9.258 1.958 1.128 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.016 1.250 0.090 1.00 0.00 H new ATOM 112 N PRO A 9 -6.395 2.640 -4.158 1.00 0.00 N ATOM 113 CA PRO A 9 -5.380 2.207 -5.124 1.00 0.00 C ATOM 114 C PRO A 9 -4.764 0.861 -4.754 1.00 0.00 C ATOM 115 O PRO A 9 -4.174 0.186 -5.597 1.00 0.00 O ATOM 116 CB PRO A 9 -4.325 3.311 -5.052 1.00 0.00 C ATOM 117 CG PRO A 9 -4.471 3.879 -3.686 1.00 0.00 C ATOM 118 CD PRO A 9 -5.937 3.794 -3.359 1.00 0.00 C ATOM 0 HA PRO A 9 -5.802 2.065 -6.119 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.323 2.913 -5.211 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.492 4.069 -5.817 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.877 3.319 -2.964 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.123 4.911 -3.653 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.103 3.637 -2.293 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.464 4.708 -3.633 1.00 0.00 H new ATOM 126 N CYS A 10 -4.904 0.475 -3.489 1.00 0.00 N ATOM 127 CA CYS A 10 -4.361 -0.792 -3.011 1.00 0.00 C ATOM 128 C CYS A 10 -4.866 -1.955 -3.861 1.00 0.00 C ATOM 129 O CYS A 10 -5.600 -1.754 -4.830 1.00 0.00 O ATOM 130 CB CYS A 10 -4.736 -1.020 -1.544 1.00 0.00 C ATOM 131 SG CYS A 10 -4.476 0.428 -0.466 1.00 0.00 S ATOM 0 H CYS A 10 -5.389 1.021 -2.777 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.275 -0.743 -3.095 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.784 -1.313 -1.491 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.151 -1.855 -1.158 1.00 0.00 H new ATOM 136 N GLN A 11 -4.469 -3.168 -3.495 1.00 0.00 N ATOM 137 CA GLN A 11 -4.882 -4.360 -4.226 1.00 0.00 C ATOM 138 C GLN A 11 -5.895 -5.167 -3.425 1.00 0.00 C ATOM 139 O GLN A 11 -7.013 -5.412 -3.878 1.00 0.00 O ATOM 140 CB GLN A 11 -3.669 -5.233 -4.545 1.00 0.00 C ATOM 141 CG GLN A 11 -3.653 -5.757 -5.973 1.00 0.00 C ATOM 142 CD GLN A 11 -3.682 -7.272 -6.041 1.00 0.00 C ATOM 143 OE1 GLN A 11 -2.656 -7.914 -6.262 1.00 0.00 O ATOM 144 NE2 GLN A 11 -4.862 -7.850 -5.850 1.00 0.00 N ATOM 0 H GLN A 11 -3.862 -3.352 -2.696 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.350 -4.038 -5.156 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.761 -4.657 -4.368 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.649 -6.078 -3.857 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.512 -5.357 -6.512 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.760 -5.392 -6.480 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -5.687 -7.278 -5.670 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -4.944 -8.866 -5.884 1.00 0.00 H new ATOM 153 N ASN A 12 -5.489 -5.577 -2.232 1.00 0.00 N ATOM 154 CA ASN A 12 -6.349 -6.360 -1.357 1.00 0.00 C ATOM 155 C ASN A 12 -7.173 -5.440 -0.451 1.00 0.00 C ATOM 156 O ASN A 12 -7.580 -4.357 -0.870 1.00 0.00 O ATOM 157 CB ASN A 12 -5.497 -7.335 -0.532 1.00 0.00 C ATOM 158 CG ASN A 12 -4.552 -6.624 0.420 1.00 0.00 C ATOM 159 OD1 ASN A 12 -4.859 -5.548 0.934 1.00 0.00 O ATOM 160 ND2 ASN A 12 -3.393 -7.226 0.660 1.00 0.00 N ATOM 0 H ASN A 12 -4.565 -5.379 -1.847 1.00 0.00 H new ATOM 0 HA ASN A 12 -7.047 -6.938 -1.963 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -6.153 -7.993 0.038 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -4.919 -7.967 -1.206 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -2.717 -6.797 1.292 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.179 -8.117 0.213 1.00 0.00 H new ATOM 167 N ASP A 13 -7.423 -5.869 0.785 1.00 0.00 N ATOM 168 CA ASP A 13 -8.202 -5.070 1.723 1.00 0.00 C ATOM 169 C ASP A 13 -7.298 -4.142 2.529 1.00 0.00 C ATOM 170 O ASP A 13 -7.354 -4.115 3.760 1.00 0.00 O ATOM 171 CB ASP A 13 -8.992 -5.982 2.664 1.00 0.00 C ATOM 172 CG ASP A 13 -10.302 -6.444 2.056 1.00 0.00 C ATOM 173 OD1 ASP A 13 -10.369 -6.565 0.815 1.00 0.00 O ATOM 174 OD2 ASP A 13 -11.259 -6.687 2.820 1.00 0.00 O ATOM 0 H ASP A 13 -7.098 -6.762 1.157 1.00 0.00 H new ATOM 0 HA ASP A 13 -8.900 -4.458 1.152 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.385 -6.852 2.917 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.193 -5.452 3.595 1.00 0.00 H new ATOM 179 N ALA A 14 -6.466 -3.379 1.828 1.00 0.00 N ATOM 180 CA ALA A 14 -5.552 -2.448 2.474 1.00 0.00 C ATOM 181 C ALA A 14 -6.126 -1.035 2.487 1.00 0.00 C ATOM 182 O ALA A 14 -6.849 -0.640 1.571 1.00 0.00 O ATOM 183 CB ALA A 14 -4.201 -2.463 1.775 1.00 0.00 C ATOM 0 H ALA A 14 -6.407 -3.388 0.810 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.418 -2.768 3.507 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.528 -1.762 2.269 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.778 -3.467 1.822 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.327 -2.171 0.732 1.00 0.00 H new ATOM 189 N THR A 15 -5.803 -0.277 3.529 1.00 0.00 N ATOM 190 CA THR A 15 -6.288 1.091 3.661 1.00 0.00 C ATOM 191 C THR A 15 -5.317 2.077 3.018 1.00 0.00 C ATOM 192 O THR A 15 -4.135 1.778 2.848 1.00 0.00 O ATOM 193 CB THR A 15 -6.490 1.444 5.135 1.00 0.00 C ATOM 194 OG1 THR A 15 -7.082 0.363 5.833 1.00 0.00 O ATOM 195 CG2 THR A 15 -7.366 2.661 5.344 1.00 0.00 C ATOM 0 H THR A 15 -5.206 -0.588 4.296 1.00 0.00 H new ATOM 0 HA THR A 15 -7.245 1.161 3.144 1.00 0.00 H new ATOM 0 HB THR A 15 -5.494 1.663 5.519 1.00 0.00 H new ATOM 0 HG1 THR A 15 -7.201 0.608 6.774 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.469 2.856 6.411 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.911 3.525 4.859 1.00 0.00 H new ATOM 0 HG23 THR A 15 -8.350 2.479 4.912 1.00 0.00 H new ATOM 203 N CYS A 16 -5.825 3.253 2.664 1.00 0.00 N ATOM 204 CA CYS A 16 -5.003 4.284 2.040 1.00 0.00 C ATOM 205 C CYS A 16 -4.411 5.216 3.092 1.00 0.00 C ATOM 206 O CYS A 16 -4.997 5.423 4.155 1.00 0.00 O ATOM 207 CB CYS A 16 -5.831 5.088 1.036 1.00 0.00 C ATOM 208 SG CYS A 16 -7.283 5.915 1.762 1.00 0.00 S ATOM 0 H CYS A 16 -6.801 3.516 2.798 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.185 3.793 1.513 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -5.192 5.840 0.574 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.166 4.422 0.241 1.00 0.00 H new ATOM 213 N LEU A 17 -3.246 5.779 2.787 1.00 0.00 N ATOM 214 CA LEU A 17 -2.574 6.691 3.706 1.00 0.00 C ATOM 215 C LEU A 17 -1.849 7.796 2.943 1.00 0.00 C ATOM 216 O LEU A 17 -0.667 7.672 2.625 1.00 0.00 O ATOM 217 CB LEU A 17 -1.584 5.922 4.586 1.00 0.00 C ATOM 218 CG LEU A 17 -1.685 6.217 6.083 1.00 0.00 C ATOM 219 CD1 LEU A 17 -1.467 7.697 6.352 1.00 0.00 C ATOM 220 CD2 LEU A 17 -3.035 5.769 6.623 1.00 0.00 C ATOM 0 H LEU A 17 -2.748 5.620 1.911 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.330 7.152 4.341 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.737 4.854 4.430 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.572 6.151 4.253 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.904 5.657 6.598 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.543 7.887 7.423 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.477 7.989 6.001 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.225 8.278 5.826 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.090 5.986 7.690 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.830 6.302 6.102 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.153 4.697 6.464 1.00 0.00 H new ATOM 232 N ASP A 18 -2.567 8.876 2.651 1.00 0.00 N ATOM 233 CA ASP A 18 -1.993 10.003 1.924 1.00 0.00 C ATOM 234 C ASP A 18 -2.228 11.310 2.674 1.00 0.00 C ATOM 235 O ASP A 18 -3.219 11.459 3.388 1.00 0.00 O ATOM 236 CB ASP A 18 -2.595 10.091 0.520 1.00 0.00 C ATOM 237 CG ASP A 18 -1.706 10.857 -0.442 1.00 0.00 C ATOM 238 OD1 ASP A 18 -0.838 11.619 0.031 1.00 0.00 O ATOM 239 OD2 ASP A 18 -1.881 10.695 -1.668 1.00 0.00 O ATOM 0 H ASP A 18 -3.547 8.995 2.907 1.00 0.00 H new ATOM 0 HA ASP A 18 -0.918 9.841 1.841 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.761 9.085 0.135 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.570 10.576 0.575 1.00 0.00 H new ATOM 244 N GLN A 19 -1.310 12.257 2.505 1.00 0.00 N ATOM 245 CA GLN A 19 -1.419 13.552 3.166 1.00 0.00 C ATOM 246 C GLN A 19 -1.161 14.690 2.182 1.00 0.00 C ATOM 247 O GLN A 19 -1.982 15.596 2.038 1.00 0.00 O ATOM 248 CB GLN A 19 -0.431 13.638 4.331 1.00 0.00 C ATOM 249 CG GLN A 19 -1.020 13.191 5.660 1.00 0.00 C ATOM 250 CD GLN A 19 -0.522 11.824 6.089 1.00 0.00 C ATOM 251 OE1 GLN A 19 0.194 11.151 5.347 1.00 0.00 O ATOM 252 NE2 GLN A 19 -0.900 11.407 7.291 1.00 0.00 N ATOM 0 H GLN A 19 -0.484 12.152 1.917 1.00 0.00 H new ATOM 0 HA GLN A 19 -2.434 13.651 3.550 1.00 0.00 H new ATOM 0 HB2 GLN A 19 0.441 13.024 4.104 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -0.081 14.666 4.425 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -0.770 13.922 6.428 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -2.107 13.170 5.583 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -1.494 11.998 7.872 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -0.596 10.495 7.633 1.00 0.00 H new ATOM 261 N ILE A 20 -0.017 14.636 1.507 1.00 0.00 N ATOM 262 CA ILE A 20 0.346 15.662 0.537 1.00 0.00 C ATOM 263 C ILE A 20 1.206 15.087 -0.583 1.00 0.00 C ATOM 264 O ILE A 20 0.969 15.354 -1.761 1.00 0.00 O ATOM 265 CB ILE A 20 1.101 16.827 1.204 1.00 0.00 C ATOM 266 CG1 ILE A 20 2.256 16.298 2.058 1.00 0.00 C ATOM 267 CG2 ILE A 20 0.149 17.661 2.049 1.00 0.00 C ATOM 268 CD1 ILE A 20 3.596 16.340 1.355 1.00 0.00 C ATOM 0 H ILE A 20 0.674 13.893 1.614 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.586 16.038 0.116 1.00 0.00 H new ATOM 0 HB ILE A 20 1.516 17.464 0.423 1.00 0.00 H new ATOM 0 HG12 ILE A 20 2.317 16.884 2.975 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.040 15.270 2.350 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.698 18.480 2.514 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.640 18.066 1.415 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.293 17.035 2.824 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.368 15.950 2.019 1.00 0.00 H new ATOM 0 HD12 ILE A 20 3.553 15.731 0.452 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.834 17.369 1.087 1.00 0.00 H new ATOM 280 N GLY A 21 2.207 14.295 -0.210 1.00 0.00 N ATOM 281 CA GLY A 21 3.086 13.698 -1.197 1.00 0.00 C ATOM 282 C GLY A 21 3.655 12.369 -0.740 1.00 0.00 C ATOM 283 O GLY A 21 4.798 12.035 -1.056 1.00 0.00 O ATOM 0 H GLY A 21 2.424 14.057 0.758 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.537 13.554 -2.128 1.00 0.00 H new ATOM 0 HA3 GLY A 21 3.904 14.385 -1.413 1.00 0.00 H new ATOM 287 N GLU A 22 2.858 11.610 0.004 1.00 0.00 N ATOM 288 CA GLU A 22 3.290 10.310 0.505 1.00 0.00 C ATOM 289 C GLU A 22 2.104 9.363 0.654 1.00 0.00 C ATOM 290 O GLU A 22 1.269 9.535 1.542 1.00 0.00 O ATOM 291 CB GLU A 22 4.002 10.470 1.849 1.00 0.00 C ATOM 292 CG GLU A 22 3.153 11.152 2.909 1.00 0.00 C ATOM 293 CD GLU A 22 3.970 11.621 4.097 1.00 0.00 C ATOM 294 OE1 GLU A 22 5.134 12.024 3.895 1.00 0.00 O ATOM 295 OE2 GLU A 22 3.445 11.583 5.231 1.00 0.00 O ATOM 0 H GLU A 22 1.910 11.872 0.273 1.00 0.00 H new ATOM 0 HA GLU A 22 3.985 9.882 -0.218 1.00 0.00 H new ATOM 0 HB2 GLU A 22 4.301 9.487 2.212 1.00 0.00 H new ATOM 0 HB3 GLU A 22 4.915 11.046 1.701 1.00 0.00 H new ATOM 0 HG2 GLU A 22 2.641 12.006 2.465 1.00 0.00 H new ATOM 0 HG3 GLU A 22 2.383 10.461 3.252 1.00 0.00 H new ATOM 302 N PHE A 23 2.036 8.362 -0.218 1.00 0.00 N ATOM 303 CA PHE A 23 0.951 7.388 -0.180 1.00 0.00 C ATOM 304 C PHE A 23 1.478 5.999 0.166 1.00 0.00 C ATOM 305 O PHE A 23 2.496 5.559 -0.368 1.00 0.00 O ATOM 306 CB PHE A 23 0.223 7.348 -1.525 1.00 0.00 C ATOM 307 CG PHE A 23 -1.128 6.693 -1.454 1.00 0.00 C ATOM 308 CD1 PHE A 23 -1.242 5.343 -1.165 1.00 0.00 C ATOM 309 CD2 PHE A 23 -2.282 7.429 -1.673 1.00 0.00 C ATOM 310 CE1 PHE A 23 -2.483 4.738 -1.097 1.00 0.00 C ATOM 311 CE2 PHE A 23 -3.525 6.829 -1.606 1.00 0.00 C ATOM 312 CZ PHE A 23 -3.625 5.482 -1.318 1.00 0.00 C ATOM 0 H PHE A 23 2.719 8.204 -0.959 1.00 0.00 H new ATOM 0 HA PHE A 23 0.250 7.695 0.596 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.106 8.366 -1.897 1.00 0.00 H new ATOM 0 HB3 PHE A 23 0.840 6.814 -2.248 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -0.352 4.757 -0.991 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.209 8.483 -1.898 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.559 3.685 -0.871 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -4.417 7.413 -1.779 1.00 0.00 H new ATOM 0 HZ PHE A 23 -4.595 5.011 -1.266 1.00 0.00 H new ATOM 322 N GLN A 24 0.776 5.314 1.063 1.00 0.00 N ATOM 323 CA GLN A 24 1.170 3.974 1.482 1.00 0.00 C ATOM 324 C GLN A 24 -0.050 3.147 1.875 1.00 0.00 C ATOM 325 O GLN A 24 -0.893 3.597 2.651 1.00 0.00 O ATOM 326 CB GLN A 24 2.149 4.050 2.654 1.00 0.00 C ATOM 327 CG GLN A 24 3.065 2.842 2.761 1.00 0.00 C ATOM 328 CD GLN A 24 3.845 2.814 4.061 1.00 0.00 C ATOM 329 OE1 GLN A 24 3.264 2.792 5.146 1.00 0.00 O ATOM 330 NE2 GLN A 24 5.169 2.817 3.958 1.00 0.00 N ATOM 0 H GLN A 24 -0.069 5.665 1.514 1.00 0.00 H new ATOM 0 HA GLN A 24 1.661 3.487 0.640 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.757 4.949 2.551 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.585 4.151 3.581 1.00 0.00 H new ATOM 0 HG2 GLN A 24 2.471 1.932 2.679 1.00 0.00 H new ATOM 0 HG3 GLN A 24 3.762 2.844 1.923 1.00 0.00 H new ATOM 0 HE21 GLN A 24 5.609 2.836 3.038 1.00 0.00 H new ATOM 0 HE22 GLN A 24 5.746 2.801 4.799 1.00 0.00 H new ATOM 339 N CYS A 25 -0.141 1.937 1.332 1.00 0.00 N ATOM 340 CA CYS A 25 -1.259 1.049 1.625 1.00 0.00 C ATOM 341 C CYS A 25 -0.952 0.160 2.827 1.00 0.00 C ATOM 342 O CYS A 25 0.100 -0.478 2.886 1.00 0.00 O ATOM 343 CB CYS A 25 -1.578 0.177 0.408 1.00 0.00 C ATOM 344 SG CYS A 25 -2.573 1.010 -0.871 1.00 0.00 S ATOM 0 H CYS A 25 0.547 1.549 0.686 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.125 1.667 1.863 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.642 -0.160 -0.038 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.110 -0.713 0.743 1.00 0.00 H new ATOM 349 N ILE A 26 -1.880 0.116 3.777 1.00 0.00 N ATOM 350 CA ILE A 26 -1.711 -0.705 4.971 1.00 0.00 C ATOM 351 C ILE A 26 -2.275 -2.101 4.741 1.00 0.00 C ATOM 352 O ILE A 26 -3.443 -2.257 4.390 1.00 0.00 O ATOM 353 CB ILE A 26 -2.405 -0.075 6.194 1.00 0.00 C ATOM 354 CG1 ILE A 26 -2.028 1.402 6.317 1.00 0.00 C ATOM 355 CG2 ILE A 26 -2.034 -0.832 7.460 1.00 0.00 C ATOM 356 CD1 ILE A 26 -0.551 1.631 6.550 1.00 0.00 C ATOM 0 H ILE A 26 -2.756 0.638 3.744 1.00 0.00 H new ATOM 0 HA ILE A 26 -0.641 -0.768 5.172 1.00 0.00 H new ATOM 0 HB ILE A 26 -3.484 -0.143 6.057 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -2.329 1.922 5.408 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -2.590 1.845 7.139 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.532 -0.376 8.316 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.350 -1.871 7.368 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -0.954 -0.792 7.604 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -0.356 2.701 6.627 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.248 1.139 7.474 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.017 1.218 5.716 1.00 0.00 H new ATOM 368 N CYS A 27 -1.436 -3.114 4.926 1.00 0.00 N ATOM 369 CA CYS A 27 -1.857 -4.495 4.718 1.00 0.00 C ATOM 370 C CYS A 27 -1.507 -5.376 5.914 1.00 0.00 C ATOM 371 O CYS A 27 -1.114 -4.883 6.972 1.00 0.00 O ATOM 372 CB CYS A 27 -1.203 -5.048 3.453 1.00 0.00 C ATOM 373 SG CYS A 27 0.611 -5.197 3.560 1.00 0.00 S ATOM 0 H CYS A 27 -0.465 -3.006 5.218 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.941 -4.504 4.605 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.626 -6.029 3.237 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.455 -4.400 2.613 1.00 0.00 H new ATOM 378 N MET A 28 -1.658 -6.685 5.732 1.00 0.00 N ATOM 379 CA MET A 28 -1.367 -7.651 6.785 1.00 0.00 C ATOM 380 C MET A 28 0.090 -8.105 6.724 1.00 0.00 C ATOM 381 O MET A 28 0.566 -8.512 5.665 1.00 0.00 O ATOM 382 CB MET A 28 -2.282 -8.871 6.642 1.00 0.00 C ATOM 383 CG MET A 28 -3.504 -8.834 7.542 1.00 0.00 C ATOM 384 SD MET A 28 -3.089 -8.830 9.299 1.00 0.00 S ATOM 385 CE MET A 28 -1.700 -9.964 9.341 1.00 0.00 C ATOM 0 H MET A 28 -1.982 -7.102 4.859 1.00 0.00 H new ATOM 0 HA MET A 28 -1.543 -7.167 7.745 1.00 0.00 H new ATOM 0 HB2 MET A 28 -2.609 -8.948 5.605 1.00 0.00 H new ATOM 0 HB3 MET A 28 -1.708 -9.771 6.862 1.00 0.00 H new ATOM 0 HG2 MET A 28 -4.091 -7.945 7.311 1.00 0.00 H new ATOM 0 HG3 MET A 28 -4.134 -9.697 7.325 1.00 0.00 H new ATOM 0 HE1 MET A 28 -1.339 -10.060 10.365 1.00 0.00 H new ATOM 0 HE2 MET A 28 -2.017 -10.941 8.975 1.00 0.00 H new ATOM 0 HE3 MET A 28 -0.899 -9.582 8.708 1.00 0.00 H new ATOM 395 N PRO A 29 0.817 -8.057 7.859 1.00 0.00 N ATOM 396 CA PRO A 29 2.216 -8.480 7.933 1.00 0.00 C ATOM 397 C PRO A 29 2.489 -9.737 7.109 1.00 0.00 C ATOM 398 O PRO A 29 2.354 -10.856 7.602 1.00 0.00 O ATOM 399 CB PRO A 29 2.428 -8.766 9.432 1.00 0.00 C ATOM 400 CG PRO A 29 1.119 -8.483 10.103 1.00 0.00 C ATOM 401 CD PRO A 29 0.347 -7.600 9.169 1.00 0.00 C ATOM 0 HA PRO A 29 2.889 -7.723 7.530 1.00 0.00 H new ATOM 0 HB2 PRO A 29 2.731 -9.801 9.591 1.00 0.00 H new ATOM 0 HB3 PRO A 29 3.218 -8.136 9.840 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.576 -9.407 10.301 1.00 0.00 H new ATOM 0 HG3 PRO A 29 1.273 -7.992 11.064 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -0.729 -7.727 9.283 1.00 0.00 H new ATOM 0 HD3 PRO A 29 0.562 -6.544 9.334 1.00 0.00 H new ATOM 409 N GLY A 30 2.865 -9.540 5.851 1.00 0.00 N ATOM 410 CA GLY A 30 3.144 -10.661 4.972 1.00 0.00 C ATOM 411 C GLY A 30 2.913 -10.318 3.513 1.00 0.00 C ATOM 412 O GLY A 30 3.515 -10.922 2.624 1.00 0.00 O ATOM 0 H GLY A 30 2.982 -8.622 5.423 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.177 -10.979 5.109 1.00 0.00 H new ATOM 0 HA3 GLY A 30 2.511 -11.504 5.250 1.00 0.00 H new ATOM 416 N TYR A 31 2.042 -9.344 3.266 1.00 0.00 N ATOM 417 CA TYR A 31 1.737 -8.918 1.905 1.00 0.00 C ATOM 418 C TYR A 31 2.686 -7.804 1.469 1.00 0.00 C ATOM 419 O TYR A 31 2.632 -6.692 1.994 1.00 0.00 O ATOM 420 CB TYR A 31 0.286 -8.433 1.807 1.00 0.00 C ATOM 421 CG TYR A 31 -0.734 -9.406 2.360 1.00 0.00 C ATOM 422 CD1 TYR A 31 -0.479 -10.772 2.396 1.00 0.00 C ATOM 423 CD2 TYR A 31 -1.959 -8.958 2.842 1.00 0.00 C ATOM 424 CE1 TYR A 31 -1.411 -11.661 2.894 1.00 0.00 C ATOM 425 CE2 TYR A 31 -2.897 -9.842 3.342 1.00 0.00 C ATOM 426 CZ TYR A 31 -2.619 -11.191 3.366 1.00 0.00 C ATOM 427 OH TYR A 31 -3.550 -12.073 3.863 1.00 0.00 O ATOM 0 H TYR A 31 1.535 -8.835 3.991 1.00 0.00 H new ATOM 0 HA TYR A 31 1.868 -9.773 1.242 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.195 -7.487 2.340 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.051 -8.234 0.761 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.465 -11.145 2.028 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -2.181 -7.901 2.825 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.195 -12.719 2.914 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -3.844 -9.477 3.712 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.345 -11.580 4.155 1.00 0.00 H new ATOM 437 N GLU A 32 3.555 -8.111 0.511 1.00 0.00 N ATOM 438 CA GLU A 32 4.516 -7.132 0.013 1.00 0.00 C ATOM 439 C GLU A 32 4.183 -6.711 -1.415 1.00 0.00 C ATOM 440 O GLU A 32 3.168 -7.126 -1.975 1.00 0.00 O ATOM 441 CB GLU A 32 5.935 -7.702 0.072 1.00 0.00 C ATOM 442 CG GLU A 32 6.130 -8.946 -0.779 1.00 0.00 C ATOM 443 CD GLU A 32 7.407 -9.689 -0.441 1.00 0.00 C ATOM 444 OE1 GLU A 32 8.490 -9.071 -0.509 1.00 0.00 O ATOM 445 OE2 GLU A 32 7.324 -10.890 -0.110 1.00 0.00 O ATOM 0 H GLU A 32 3.614 -9.026 0.065 1.00 0.00 H new ATOM 0 HA GLU A 32 4.458 -6.251 0.652 1.00 0.00 H new ATOM 0 HB2 GLU A 32 6.639 -6.936 -0.254 1.00 0.00 H new ATOM 0 HB3 GLU A 32 6.179 -7.939 1.108 1.00 0.00 H new ATOM 0 HG2 GLU A 32 5.279 -9.613 -0.642 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.146 -8.663 -1.831 1.00 0.00 H new ATOM 452 N GLY A 33 5.045 -5.882 -1.997 1.00 0.00 N ATOM 453 CA GLY A 33 4.826 -5.414 -3.353 1.00 0.00 C ATOM 454 C GLY A 33 4.733 -3.904 -3.433 1.00 0.00 C ATOM 455 O GLY A 33 5.325 -3.196 -2.618 1.00 0.00 O ATOM 0 H GLY A 33 5.892 -5.526 -1.553 1.00 0.00 H new ATOM 0 HA2 GLY A 33 5.640 -5.760 -3.990 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.908 -5.853 -3.743 1.00 0.00 H new ATOM 459 N VAL A 34 3.990 -3.410 -4.416 1.00 0.00 N ATOM 460 CA VAL A 34 3.823 -1.975 -4.596 1.00 0.00 C ATOM 461 C VAL A 34 2.619 -1.464 -3.811 1.00 0.00 C ATOM 462 O VAL A 34 2.611 -0.331 -3.333 1.00 0.00 O ATOM 463 CB VAL A 34 3.648 -1.614 -6.083 1.00 0.00 C ATOM 464 CG1 VAL A 34 4.906 -1.956 -6.866 1.00 0.00 C ATOM 465 CG2 VAL A 34 2.437 -2.325 -6.668 1.00 0.00 C ATOM 0 H VAL A 34 3.494 -3.982 -5.100 1.00 0.00 H new ATOM 0 HA VAL A 34 4.728 -1.497 -4.220 1.00 0.00 H new ATOM 0 HB VAL A 34 3.480 -0.540 -6.160 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.764 -1.694 -7.915 1.00 0.00 H new ATOM 0 HG12 VAL A 34 5.749 -1.395 -6.463 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.107 -3.024 -6.783 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.330 -2.057 -7.719 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.571 -3.403 -6.580 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.541 -2.025 -6.124 1.00 0.00 H new ATOM 475 N TYR A 35 1.607 -2.314 -3.678 1.00 0.00 N ATOM 476 CA TYR A 35 0.398 -1.958 -2.945 1.00 0.00 C ATOM 477 C TYR A 35 -0.008 -3.080 -1.997 1.00 0.00 C ATOM 478 O TYR A 35 -1.189 -3.256 -1.696 1.00 0.00 O ATOM 479 CB TYR A 35 -0.747 -1.658 -3.915 1.00 0.00 C ATOM 480 CG TYR A 35 -0.800 -0.215 -4.365 1.00 0.00 C ATOM 481 CD1 TYR A 35 -0.620 0.824 -3.459 1.00 0.00 C ATOM 482 CD2 TYR A 35 -1.034 0.110 -5.696 1.00 0.00 C ATOM 483 CE1 TYR A 35 -0.669 2.144 -3.867 1.00 0.00 C ATOM 484 CE2 TYR A 35 -1.083 1.427 -6.111 1.00 0.00 C ATOM 485 CZ TYR A 35 -0.901 2.439 -5.193 1.00 0.00 C ATOM 486 OH TYR A 35 -0.950 3.752 -5.603 1.00 0.00 O ATOM 0 H TYR A 35 1.600 -3.256 -4.069 1.00 0.00 H new ATOM 0 HA TYR A 35 0.609 -1.064 -2.358 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.647 -2.299 -4.791 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.693 -1.916 -3.438 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.439 0.596 -2.419 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -1.180 -0.680 -6.418 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -0.526 2.939 -3.151 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -1.263 1.662 -7.150 1.00 0.00 H new ATOM 0 HH TYR A 35 -1.121 3.787 -6.567 1.00 0.00 H new ATOM 496 N CYS A 36 0.978 -3.842 -1.531 1.00 0.00 N ATOM 497 CA CYS A 36 0.720 -4.950 -0.622 1.00 0.00 C ATOM 498 C CYS A 36 -0.192 -5.981 -1.277 1.00 0.00 C ATOM 499 O CYS A 36 -1.416 -5.867 -1.217 1.00 0.00 O ATOM 500 CB CYS A 36 0.085 -4.440 0.672 1.00 0.00 C ATOM 501 SG CYS A 36 1.283 -4.088 2.000 1.00 0.00 S ATOM 0 H CYS A 36 1.961 -3.711 -1.769 1.00 0.00 H new ATOM 0 HA CYS A 36 1.672 -5.426 -0.386 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.478 -3.532 0.455 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.630 -5.181 1.030 1.00 0.00 H new ATOM 506 N GLU A 37 0.410 -6.982 -1.908 1.00 0.00 N ATOM 507 CA GLU A 37 -0.352 -8.027 -2.578 1.00 0.00 C ATOM 508 C GLU A 37 0.559 -9.164 -3.029 1.00 0.00 C ATOM 509 O GLU A 37 0.399 -9.707 -4.121 1.00 0.00 O ATOM 510 CB GLU A 37 -1.099 -7.444 -3.781 1.00 0.00 C ATOM 511 CG GLU A 37 -0.263 -6.483 -4.612 1.00 0.00 C ATOM 512 CD GLU A 37 0.691 -7.199 -5.548 1.00 0.00 C ATOM 513 OE1 GLU A 37 0.229 -8.077 -6.307 1.00 0.00 O ATOM 514 OE2 GLU A 37 1.898 -6.881 -5.523 1.00 0.00 O ATOM 0 H GLU A 37 1.422 -7.092 -1.969 1.00 0.00 H new ATOM 0 HA GLU A 37 -1.075 -8.430 -1.868 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.438 -8.261 -4.418 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.990 -6.925 -3.428 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -0.925 -5.842 -5.194 1.00 0.00 H new ATOM 0 HG3 GLU A 37 0.306 -5.833 -3.947 1.00 0.00 H new ATOM 521 N ILE A 38 1.516 -9.519 -2.177 1.00 0.00 N ATOM 522 CA ILE A 38 2.454 -10.592 -2.484 1.00 0.00 C ATOM 523 C ILE A 38 2.795 -11.396 -1.233 1.00 0.00 C ATOM 524 O ILE A 38 2.031 -11.413 -0.268 1.00 0.00 O ATOM 525 CB ILE A 38 3.756 -10.041 -3.098 1.00 0.00 C ATOM 526 CG1 ILE A 38 3.439 -9.120 -4.278 1.00 0.00 C ATOM 527 CG2 ILE A 38 4.665 -11.182 -3.535 1.00 0.00 C ATOM 528 CD1 ILE A 38 2.798 -9.834 -5.449 1.00 0.00 C ATOM 0 H ILE A 38 1.662 -9.079 -1.269 1.00 0.00 H new ATOM 0 HA ILE A 38 1.966 -11.243 -3.210 1.00 0.00 H new ATOM 0 HB ILE A 38 4.280 -9.460 -2.339 1.00 0.00 H new ATOM 0 HG12 ILE A 38 2.774 -8.325 -3.940 1.00 0.00 H new ATOM 0 HG13 ILE A 38 4.360 -8.643 -4.614 1.00 0.00 H new ATOM 0 HG21 ILE A 38 5.579 -10.774 -3.966 1.00 0.00 H new ATOM 0 HG22 ILE A 38 4.915 -11.799 -2.672 1.00 0.00 H new ATOM 0 HG23 ILE A 38 4.153 -11.790 -4.280 1.00 0.00 H new ATOM 0 HD11 ILE A 38 2.602 -9.119 -6.248 1.00 0.00 H new ATOM 0 HD12 ILE A 38 3.470 -10.610 -5.814 1.00 0.00 H new ATOM 0 HD13 ILE A 38 1.860 -10.287 -5.129 1.00 0.00 H new