USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 249 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 1 GLU N :NH3+ 155:sc= 0.0142 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= -0.241 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 162:sc= -0.0188 (180deg=-0.473) USER MOD Single : A 15 ASN : amide:sc= -15.9! C(o=-16!,f=-20!) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.052 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc=-0.00955 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= -0.218 K(o=-0.22,f=-1.2!) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 17.612 10.593 7.366 1.00 0.00 N ATOM 2 CA GLU A 1 18.697 9.613 7.663 1.00 0.00 C ATOM 3 C GLU A 1 18.833 8.610 6.516 1.00 0.00 C ATOM 4 O GLU A 1 18.011 8.558 5.622 1.00 0.00 O ATOM 5 CB GLU A 1 18.251 8.906 8.943 1.00 0.00 C ATOM 6 CG GLU A 1 19.085 9.409 10.122 1.00 0.00 C ATOM 7 CD GLU A 1 19.057 8.374 11.247 1.00 0.00 C ATOM 8 OE1 GLU A 1 18.433 7.342 11.061 1.00 0.00 O ATOM 9 OE2 GLU A 1 19.659 8.629 12.277 1.00 0.00 O ATOM 0 H1 GLU A 1 17.239 10.978 8.257 1.00 0.00 H new ATOM 0 H2 GLU A 1 17.993 11.368 6.787 1.00 0.00 H new ATOM 0 H3 GLU A 1 16.847 10.117 6.847 1.00 0.00 H new ATOM 0 HA GLU A 1 19.668 10.095 7.780 1.00 0.00 H new ATOM 0 HB2 GLU A 1 17.193 9.095 9.126 1.00 0.00 H new ATOM 0 HB3 GLU A 1 18.368 7.828 8.835 1.00 0.00 H new ATOM 0 HG2 GLU A 1 20.112 9.588 9.804 1.00 0.00 H new ATOM 0 HG3 GLU A 1 18.691 10.361 10.479 1.00 0.00 H new ATOM 18 N ILE A 2 19.867 7.813 6.532 1.00 0.00 N ATOM 19 CA ILE A 2 20.056 6.814 5.441 1.00 0.00 C ATOM 20 C ILE A 2 18.740 6.116 5.125 1.00 0.00 C ATOM 21 O ILE A 2 17.761 6.243 5.832 1.00 0.00 O ATOM 22 CB ILE A 2 21.052 5.792 5.999 1.00 0.00 C ATOM 23 CG1 ILE A 2 22.476 6.364 5.920 1.00 0.00 C ATOM 24 CG2 ILE A 2 20.968 4.481 5.204 1.00 0.00 C ATOM 25 CD1 ILE A 2 23.505 5.227 5.951 1.00 0.00 C ATOM 0 H ILE A 2 20.589 7.810 7.253 1.00 0.00 H new ATOM 0 HA ILE A 2 20.408 7.285 4.523 1.00 0.00 H new ATOM 0 HB ILE A 2 20.804 5.585 7.040 1.00 0.00 H new ATOM 0 HG12 ILE A 2 22.592 6.945 5.005 1.00 0.00 H new ATOM 0 HG13 ILE A 2 22.649 7.044 6.754 1.00 0.00 H new ATOM 0 HG21 ILE A 2 21.680 3.763 5.610 1.00 0.00 H new ATOM 0 HG22 ILE A 2 19.960 4.074 5.279 1.00 0.00 H new ATOM 0 HG23 ILE A 2 21.204 4.674 4.158 1.00 0.00 H new ATOM 0 HD11 ILE A 2 24.510 5.644 5.894 1.00 0.00 H new ATOM 0 HD12 ILE A 2 23.397 4.664 6.878 1.00 0.00 H new ATOM 0 HD13 ILE A 2 23.340 4.563 5.102 1.00 0.00 H new ATOM 37 N SER A 3 18.739 5.352 4.076 1.00 0.00 N ATOM 38 CA SER A 3 17.528 4.586 3.697 1.00 0.00 C ATOM 39 C SER A 3 17.826 3.734 2.460 1.00 0.00 C ATOM 40 O SER A 3 18.565 4.137 1.584 1.00 0.00 O ATOM 41 CB SER A 3 16.452 5.631 3.404 1.00 0.00 C ATOM 42 OG SER A 3 17.073 6.836 2.975 1.00 0.00 O ATOM 0 H SER A 3 19.538 5.224 3.456 1.00 0.00 H new ATOM 0 HA SER A 3 17.203 3.905 4.483 1.00 0.00 H new ATOM 0 HB2 SER A 3 15.772 5.264 2.635 1.00 0.00 H new ATOM 0 HB3 SER A 3 15.854 5.814 4.297 1.00 0.00 H new ATOM 0 HG SER A 3 16.386 7.508 2.785 1.00 0.00 H new ATOM 48 N CYS A 4 17.265 2.560 2.378 1.00 0.00 N ATOM 49 CA CYS A 4 17.530 1.693 1.191 1.00 0.00 C ATOM 50 C CYS A 4 16.812 0.355 1.330 1.00 0.00 C ATOM 51 O CYS A 4 16.254 0.041 2.362 1.00 0.00 O ATOM 52 CB CYS A 4 19.046 1.471 1.170 1.00 0.00 C ATOM 53 SG CYS A 4 19.659 1.195 2.856 1.00 0.00 S ATOM 0 H CYS A 4 16.637 2.163 3.077 1.00 0.00 H new ATOM 0 HA CYS A 4 17.171 2.158 0.273 1.00 0.00 H new ATOM 0 HB2 CYS A 4 19.287 0.613 0.542 1.00 0.00 H new ATOM 0 HB3 CYS A 4 19.542 2.337 0.731 1.00 0.00 H new ATOM 58 N GLU A 5 16.834 -0.441 0.298 1.00 0.00 N ATOM 59 CA GLU A 5 16.160 -1.769 0.368 1.00 0.00 C ATOM 60 C GLU A 5 16.549 -2.473 1.668 1.00 0.00 C ATOM 61 O GLU A 5 17.633 -3.007 1.785 1.00 0.00 O ATOM 62 CB GLU A 5 16.680 -2.546 -0.842 1.00 0.00 C ATOM 63 CG GLU A 5 15.677 -2.432 -1.992 1.00 0.00 C ATOM 64 CD GLU A 5 16.375 -1.848 -3.223 1.00 0.00 C ATOM 65 OE1 GLU A 5 17.312 -2.468 -3.698 1.00 0.00 O ATOM 66 OE2 GLU A 5 15.960 -0.792 -3.669 1.00 0.00 O ATOM 0 H GLU A 5 17.289 -0.231 -0.590 1.00 0.00 H new ATOM 0 HA GLU A 5 15.073 -1.688 0.355 1.00 0.00 H new ATOM 0 HB2 GLU A 5 17.649 -2.154 -1.150 1.00 0.00 H new ATOM 0 HB3 GLU A 5 16.829 -3.593 -0.578 1.00 0.00 H new ATOM 0 HG2 GLU A 5 15.264 -3.413 -2.226 1.00 0.00 H new ATOM 0 HG3 GLU A 5 14.842 -1.796 -1.698 1.00 0.00 H new ATOM 73 N PRO A 6 15.648 -2.436 2.610 1.00 0.00 N ATOM 74 CA PRO A 6 15.898 -3.063 3.933 1.00 0.00 C ATOM 75 C PRO A 6 16.085 -4.578 3.810 1.00 0.00 C ATOM 76 O PRO A 6 15.188 -5.295 3.413 1.00 0.00 O ATOM 77 CB PRO A 6 14.647 -2.709 4.735 1.00 0.00 C ATOM 78 CG PRO A 6 13.597 -2.446 3.710 1.00 0.00 C ATOM 79 CD PRO A 6 14.311 -1.836 2.534 1.00 0.00 C ATOM 0 HA PRO A 6 16.814 -2.708 4.405 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.358 -3.525 5.397 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.814 -1.834 5.363 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.091 -3.368 3.424 1.00 0.00 H new ATOM 0 HG3 PRO A 6 12.834 -1.770 4.097 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.815 -2.074 1.593 1.00 0.00 H new ATOM 0 HD3 PRO A 6 14.352 -0.749 2.606 1.00 0.00 H new ATOM 87 N GLY A 7 17.241 -5.071 4.164 1.00 0.00 N ATOM 88 CA GLY A 7 17.483 -6.538 4.087 1.00 0.00 C ATOM 89 C GLY A 7 18.325 -6.873 2.855 1.00 0.00 C ATOM 90 O GLY A 7 18.913 -7.932 2.766 1.00 0.00 O ATOM 0 H GLY A 7 18.029 -4.519 4.504 1.00 0.00 H new ATOM 0 HA2 GLY A 7 17.994 -6.877 4.988 1.00 0.00 H new ATOM 0 HA3 GLY A 7 16.532 -7.068 4.041 1.00 0.00 H new ATOM 94 N LYS A 8 18.381 -5.990 1.895 1.00 0.00 N ATOM 95 CA LYS A 8 19.182 -6.285 0.672 1.00 0.00 C ATOM 96 C LYS A 8 20.489 -5.487 0.656 1.00 0.00 C ATOM 97 O LYS A 8 20.744 -4.647 1.503 1.00 0.00 O ATOM 98 CB LYS A 8 18.294 -5.866 -0.499 1.00 0.00 C ATOM 99 CG LYS A 8 16.879 -6.411 -0.292 1.00 0.00 C ATOM 100 CD LYS A 8 16.540 -7.391 -1.416 1.00 0.00 C ATOM 101 CE LYS A 8 15.754 -6.666 -2.509 1.00 0.00 C ATOM 102 NZ LYS A 8 16.159 -7.331 -3.779 1.00 0.00 N ATOM 0 H LYS A 8 17.911 -5.085 1.903 1.00 0.00 H new ATOM 0 HA LYS A 8 19.462 -7.337 0.626 1.00 0.00 H new ATOM 0 HB2 LYS A 8 18.268 -4.779 -0.578 1.00 0.00 H new ATOM 0 HB3 LYS A 8 18.707 -6.244 -1.435 1.00 0.00 H new ATOM 0 HG2 LYS A 8 16.808 -6.911 0.674 1.00 0.00 H new ATOM 0 HG3 LYS A 8 16.160 -5.592 -0.281 1.00 0.00 H new ATOM 0 HD2 LYS A 8 17.455 -7.814 -1.832 1.00 0.00 H new ATOM 0 HD3 LYS A 8 15.954 -8.222 -1.023 1.00 0.00 H new ATOM 0 HE2 LYS A 8 14.680 -6.750 -2.345 1.00 0.00 H new ATOM 0 HE3 LYS A 8 15.992 -5.602 -2.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 15.661 -6.888 -4.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 17.185 -7.229 -3.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 15.914 -8.341 -3.736 1.00 0.00 H new ATOM 116 N THR A 9 21.315 -5.744 -0.318 1.00 0.00 N ATOM 117 CA THR A 9 22.606 -5.012 -0.419 1.00 0.00 C ATOM 118 C THR A 9 22.505 -3.948 -1.512 1.00 0.00 C ATOM 119 O THR A 9 21.547 -3.904 -2.257 1.00 0.00 O ATOM 120 CB THR A 9 23.639 -6.076 -0.795 1.00 0.00 C ATOM 121 OG1 THR A 9 23.380 -7.264 -0.061 1.00 0.00 O ATOM 122 CG2 THR A 9 25.043 -5.567 -0.467 1.00 0.00 C ATOM 0 H THR A 9 21.150 -6.433 -1.052 1.00 0.00 H new ATOM 0 HA THR A 9 22.874 -4.502 0.506 1.00 0.00 H new ATOM 0 HB THR A 9 23.573 -6.286 -1.863 1.00 0.00 H new ATOM 0 HG1 THR A 9 24.040 -7.948 -0.302 1.00 0.00 H new ATOM 0 HG21 THR A 9 25.777 -6.326 -0.736 1.00 0.00 H new ATOM 0 HG22 THR A 9 25.241 -4.656 -1.031 1.00 0.00 H new ATOM 0 HG23 THR A 9 25.113 -5.356 0.600 1.00 0.00 H new ATOM 130 N PHE A 10 23.478 -3.086 -1.616 1.00 0.00 N ATOM 131 CA PHE A 10 23.415 -2.039 -2.656 1.00 0.00 C ATOM 132 C PHE A 10 24.761 -1.337 -2.772 1.00 0.00 C ATOM 133 O PHE A 10 25.758 -1.810 -2.271 1.00 0.00 O ATOM 134 CB PHE A 10 22.284 -1.080 -2.234 1.00 0.00 C ATOM 135 CG PHE A 10 22.498 -0.452 -0.856 1.00 0.00 C ATOM 136 CD1 PHE A 10 22.996 -1.188 0.239 1.00 0.00 C ATOM 137 CD2 PHE A 10 22.153 0.894 -0.673 1.00 0.00 C ATOM 138 CE1 PHE A 10 23.153 -0.574 1.483 1.00 0.00 C ATOM 139 CE2 PHE A 10 22.311 1.501 0.577 1.00 0.00 C ATOM 140 CZ PHE A 10 22.814 0.770 1.654 1.00 0.00 C ATOM 0 H PHE A 10 24.309 -3.066 -1.025 1.00 0.00 H new ATOM 0 HA PHE A 10 23.203 -2.449 -3.644 1.00 0.00 H new ATOM 0 HB2 PHE A 10 22.196 -0.287 -2.976 1.00 0.00 H new ATOM 0 HB3 PHE A 10 21.339 -1.623 -2.234 1.00 0.00 H new ATOM 0 HD1 PHE A 10 23.256 -2.229 0.115 1.00 0.00 H new ATOM 0 HD2 PHE A 10 21.763 1.466 -1.502 1.00 0.00 H new ATOM 0 HE1 PHE A 10 23.539 -1.141 2.317 1.00 0.00 H new ATOM 0 HE2 PHE A 10 22.043 2.539 0.709 1.00 0.00 H new ATOM 0 HZ PHE A 10 22.941 1.242 2.617 1.00 0.00 H new ATOM 150 N LYS A 11 24.806 -0.231 -3.449 1.00 0.00 N ATOM 151 CA LYS A 11 26.105 0.482 -3.615 1.00 0.00 C ATOM 152 C LYS A 11 26.152 1.714 -2.707 1.00 0.00 C ATOM 153 O LYS A 11 27.010 1.839 -1.857 1.00 0.00 O ATOM 154 CB LYS A 11 26.140 0.900 -5.086 1.00 0.00 C ATOM 155 CG LYS A 11 27.590 0.946 -5.572 1.00 0.00 C ATOM 156 CD LYS A 11 27.676 1.797 -6.840 1.00 0.00 C ATOM 157 CE LYS A 11 28.200 0.942 -7.996 1.00 0.00 C ATOM 158 NZ LYS A 11 28.985 1.882 -8.844 1.00 0.00 N ATOM 0 H LYS A 11 24.004 0.214 -3.896 1.00 0.00 H new ATOM 0 HA LYS A 11 26.957 -0.143 -3.347 1.00 0.00 H new ATOM 0 HB2 LYS A 11 25.566 0.196 -5.688 1.00 0.00 H new ATOM 0 HB3 LYS A 11 25.674 1.878 -5.208 1.00 0.00 H new ATOM 0 HG2 LYS A 11 28.232 1.364 -4.796 1.00 0.00 H new ATOM 0 HG3 LYS A 11 27.949 -0.063 -5.773 1.00 0.00 H new ATOM 0 HD2 LYS A 11 26.694 2.199 -7.088 1.00 0.00 H new ATOM 0 HD3 LYS A 11 28.337 2.648 -6.675 1.00 0.00 H new ATOM 0 HE2 LYS A 11 28.823 0.125 -7.632 1.00 0.00 H new ATOM 0 HE3 LYS A 11 27.381 0.493 -8.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 29.377 1.369 -9.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 28.365 2.646 -9.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 29.762 2.289 -8.284 1.00 0.00 H new ATOM 172 N ASP A 12 25.233 2.625 -2.885 1.00 0.00 N ATOM 173 CA ASP A 12 25.220 3.849 -2.035 1.00 0.00 C ATOM 174 C ASP A 12 26.550 4.605 -2.167 1.00 0.00 C ATOM 175 O ASP A 12 26.755 5.346 -3.108 1.00 0.00 O ATOM 176 CB ASP A 12 25.013 3.334 -0.609 1.00 0.00 C ATOM 177 CG ASP A 12 24.965 4.516 0.361 1.00 0.00 C ATOM 178 OD1 ASP A 12 25.764 5.422 0.200 1.00 0.00 O ATOM 179 OD2 ASP A 12 24.128 4.494 1.249 1.00 0.00 O ATOM 0 H ASP A 12 24.491 2.574 -3.583 1.00 0.00 H new ATOM 0 HA ASP A 12 24.439 4.552 -2.326 1.00 0.00 H new ATOM 0 HB2 ASP A 12 24.086 2.763 -0.549 1.00 0.00 H new ATOM 0 HB3 ASP A 12 25.823 2.658 -0.335 1.00 0.00 H new ATOM 184 N LYS A 13 27.453 4.429 -1.239 1.00 0.00 N ATOM 185 CA LYS A 13 28.758 5.144 -1.323 1.00 0.00 C ATOM 186 C LYS A 13 29.454 4.830 -2.649 1.00 0.00 C ATOM 187 O LYS A 13 28.831 4.421 -3.609 1.00 0.00 O ATOM 188 CB LYS A 13 29.583 4.613 -0.151 1.00 0.00 C ATOM 189 CG LYS A 13 28.752 4.673 1.133 1.00 0.00 C ATOM 190 CD LYS A 13 29.647 5.095 2.299 1.00 0.00 C ATOM 191 CE LYS A 13 28.780 5.429 3.515 1.00 0.00 C ATOM 192 NZ LYS A 13 28.175 4.133 3.925 1.00 0.00 N ATOM 0 H LYS A 13 27.343 3.821 -0.427 1.00 0.00 H new ATOM 0 HA LYS A 13 28.633 6.226 -1.277 1.00 0.00 H new ATOM 0 HB2 LYS A 13 29.893 3.587 -0.347 1.00 0.00 H new ATOM 0 HB3 LYS A 13 30.492 5.204 -0.036 1.00 0.00 H new ATOM 0 HG2 LYS A 13 27.932 5.381 1.015 1.00 0.00 H new ATOM 0 HG3 LYS A 13 28.306 3.699 1.336 1.00 0.00 H new ATOM 0 HD2 LYS A 13 30.343 4.293 2.545 1.00 0.00 H new ATOM 0 HD3 LYS A 13 30.245 5.961 2.017 1.00 0.00 H new ATOM 0 HE2 LYS A 13 29.377 5.858 4.320 1.00 0.00 H new ATOM 0 HE3 LYS A 13 28.012 6.161 3.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 27.825 4.207 4.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 27.384 3.903 3.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 28.893 3.382 3.871 1.00 0.00 H new ATOM 206 N CYS A 14 30.746 5.012 -2.708 1.00 0.00 N ATOM 207 CA CYS A 14 31.480 4.716 -3.971 1.00 0.00 C ATOM 208 C CYS A 14 31.938 3.257 -3.983 1.00 0.00 C ATOM 209 O CYS A 14 32.502 2.783 -4.949 1.00 0.00 O ATOM 210 CB CYS A 14 32.688 5.655 -3.968 1.00 0.00 C ATOM 211 SG CYS A 14 33.835 5.159 -2.658 1.00 0.00 S ATOM 0 H CYS A 14 31.323 5.352 -1.939 1.00 0.00 H new ATOM 0 HA CYS A 14 30.855 4.864 -4.852 1.00 0.00 H new ATOM 0 HB2 CYS A 14 33.189 5.624 -4.936 1.00 0.00 H new ATOM 0 HB3 CYS A 14 32.362 6.683 -3.811 1.00 0.00 H new ATOM 216 N ASN A 15 31.699 2.538 -2.920 1.00 0.00 N ATOM 217 CA ASN A 15 32.120 1.116 -2.883 1.00 0.00 C ATOM 218 C ASN A 15 30.886 0.217 -2.811 1.00 0.00 C ATOM 219 O ASN A 15 30.085 0.202 -3.725 1.00 0.00 O ATOM 220 CB ASN A 15 33.000 1.004 -1.640 1.00 0.00 C ATOM 221 CG ASN A 15 34.418 1.429 -2.025 1.00 0.00 C ATOM 222 OD1 ASN A 15 35.025 0.829 -2.888 1.00 0.00 O ATOM 223 ND2 ASN A 15 34.965 2.457 -1.438 1.00 0.00 N ATOM 0 H ASN A 15 31.231 2.876 -2.079 1.00 0.00 H new ATOM 0 HA ASN A 15 32.667 0.800 -3.771 1.00 0.00 H new ATOM 0 HB2 ASN A 15 32.615 1.639 -0.842 1.00 0.00 H new ATOM 0 HB3 ASN A 15 32.998 -0.019 -1.262 1.00 0.00 H new ATOM 0 HD21 ASN A 15 35.903 2.757 -1.704 1.00 0.00 H new ATOM 0 HD22 ASN A 15 34.455 2.961 -0.713 1.00 0.00 H new ATOM 230 N THR A 16 30.699 -0.531 -1.759 1.00 0.00 N ATOM 231 CA THR A 16 29.478 -1.395 -1.723 1.00 0.00 C ATOM 232 C THR A 16 28.893 -1.493 -0.323 1.00 0.00 C ATOM 233 O THR A 16 29.578 -1.804 0.631 1.00 0.00 O ATOM 234 CB THR A 16 29.911 -2.765 -2.217 1.00 0.00 C ATOM 235 OG1 THR A 16 31.300 -2.751 -2.522 1.00 0.00 O ATOM 236 CG2 THR A 16 29.105 -3.113 -3.469 1.00 0.00 C ATOM 0 H THR A 16 31.313 -0.585 -0.947 1.00 0.00 H new ATOM 0 HA THR A 16 28.694 -0.969 -2.349 1.00 0.00 H new ATOM 0 HB THR A 16 29.731 -3.512 -1.444 1.00 0.00 H new ATOM 0 HG1 THR A 16 31.574 -3.637 -2.838 1.00 0.00 H new ATOM 0 HG21 THR A 16 29.406 -4.095 -3.834 1.00 0.00 H new ATOM 0 HG22 THR A 16 28.043 -3.127 -3.226 1.00 0.00 H new ATOM 0 HG23 THR A 16 29.291 -2.366 -4.241 1.00 0.00 H new ATOM 244 N CYS A 17 27.625 -1.233 -0.194 1.00 0.00 N ATOM 245 CA CYS A 17 26.979 -1.301 1.145 1.00 0.00 C ATOM 246 C CYS A 17 26.043 -2.502 1.272 1.00 0.00 C ATOM 247 O CYS A 17 25.845 -3.268 0.351 1.00 0.00 O ATOM 248 CB CYS A 17 26.171 -0.022 1.284 1.00 0.00 C ATOM 249 SG CYS A 17 27.265 1.432 1.287 1.00 0.00 S ATOM 0 H CYS A 17 27.004 -0.975 -0.961 1.00 0.00 H new ATOM 0 HA CYS A 17 27.738 -1.410 1.920 1.00 0.00 H new ATOM 0 HB2 CYS A 17 25.458 0.055 0.463 1.00 0.00 H new ATOM 0 HB3 CYS A 17 25.592 -0.050 2.207 1.00 0.00 H new ATOM 254 N ARG A 18 25.457 -2.637 2.427 1.00 0.00 N ATOM 255 CA ARG A 18 24.502 -3.744 2.695 1.00 0.00 C ATOM 256 C ARG A 18 23.366 -3.174 3.545 1.00 0.00 C ATOM 257 O ARG A 18 23.475 -3.082 4.755 1.00 0.00 O ATOM 258 CB ARG A 18 25.302 -4.787 3.477 1.00 0.00 C ATOM 259 CG ARG A 18 24.346 -5.804 4.101 1.00 0.00 C ATOM 260 CD ARG A 18 25.152 -6.938 4.739 1.00 0.00 C ATOM 261 NE ARG A 18 24.573 -8.187 4.173 1.00 0.00 N ATOM 262 CZ ARG A 18 24.118 -9.114 4.972 1.00 0.00 C ATOM 263 NH1 ARG A 18 22.892 -9.051 5.412 1.00 0.00 N ATOM 264 NH2 ARG A 18 24.891 -10.104 5.330 1.00 0.00 N ATOM 0 H ARG A 18 25.605 -2.009 3.217 1.00 0.00 H new ATOM 0 HA ARG A 18 24.073 -4.186 1.795 1.00 0.00 H new ATOM 0 HB2 ARG A 18 26.005 -5.292 2.815 1.00 0.00 H new ATOM 0 HB3 ARG A 18 25.890 -4.301 4.255 1.00 0.00 H new ATOM 0 HG2 ARG A 18 23.722 -5.319 4.852 1.00 0.00 H new ATOM 0 HG3 ARG A 18 23.676 -6.203 3.340 1.00 0.00 H new ATOM 0 HD2 ARG A 18 26.212 -6.851 4.501 1.00 0.00 H new ATOM 0 HD3 ARG A 18 25.067 -6.920 5.826 1.00 0.00 H new ATOM 0 HE ARG A 18 24.532 -8.319 3.162 1.00 0.00 H new ATOM 0 HH11 ARG A 18 22.289 -8.278 5.132 1.00 0.00 H new ATOM 0 HH12 ARG A 18 22.536 -9.775 6.036 1.00 0.00 H new ATOM 0 HH21 ARG A 18 25.850 -10.153 4.985 1.00 0.00 H new ATOM 0 HH22 ARG A 18 24.536 -10.828 5.954 1.00 0.00 H new ATOM 278 N CYS A 19 22.299 -2.746 2.923 1.00 0.00 N ATOM 279 CA CYS A 19 21.185 -2.137 3.701 1.00 0.00 C ATOM 280 C CYS A 19 20.675 -3.126 4.751 1.00 0.00 C ATOM 281 O CYS A 19 20.412 -4.277 4.467 1.00 0.00 O ATOM 282 CB CYS A 19 20.135 -1.780 2.654 1.00 0.00 C ATOM 283 SG CYS A 19 18.938 -0.624 3.362 1.00 0.00 S ATOM 0 H CYS A 19 22.153 -2.792 1.915 1.00 0.00 H new ATOM 0 HA CYS A 19 21.480 -1.252 4.264 1.00 0.00 H new ATOM 0 HB2 CYS A 19 20.614 -1.334 1.782 1.00 0.00 H new ATOM 0 HB3 CYS A 19 19.626 -2.682 2.313 1.00 0.00 H new ATOM 288 N GLY A 20 20.575 -2.681 5.976 1.00 0.00 N ATOM 289 CA GLY A 20 20.132 -3.588 7.078 1.00 0.00 C ATOM 290 C GLY A 20 18.634 -3.882 6.983 1.00 0.00 C ATOM 291 O GLY A 20 17.914 -3.279 6.211 1.00 0.00 O ATOM 0 H GLY A 20 20.782 -1.724 6.263 1.00 0.00 H new ATOM 0 HA2 GLY A 20 20.692 -4.522 7.032 1.00 0.00 H new ATOM 0 HA3 GLY A 20 20.355 -3.130 8.042 1.00 0.00 H new ATOM 295 N ALA A 21 18.165 -4.808 7.780 1.00 0.00 N ATOM 296 CA ALA A 21 16.715 -5.159 7.765 1.00 0.00 C ATOM 297 C ALA A 21 15.867 -3.888 7.777 1.00 0.00 C ATOM 298 O ALA A 21 14.732 -3.881 7.352 1.00 0.00 O ATOM 299 CB ALA A 21 16.490 -5.966 9.043 1.00 0.00 C ATOM 0 H ALA A 21 18.729 -5.339 8.444 1.00 0.00 H new ATOM 0 HA ALA A 21 16.434 -5.721 6.874 1.00 0.00 H new ATOM 0 HB1 ALA A 21 15.443 -6.263 9.106 1.00 0.00 H new ATOM 0 HB2 ALA A 21 17.119 -6.856 9.027 1.00 0.00 H new ATOM 0 HB3 ALA A 21 16.747 -5.356 9.909 1.00 0.00 H new ATOM 305 N ASP A 22 16.416 -2.809 8.260 1.00 0.00 N ATOM 306 CA ASP A 22 15.647 -1.535 8.290 1.00 0.00 C ATOM 307 C ASP A 22 16.043 -0.678 7.085 1.00 0.00 C ATOM 308 O ASP A 22 17.184 -0.670 6.670 1.00 0.00 O ATOM 309 CB ASP A 22 16.057 -0.852 9.595 1.00 0.00 C ATOM 310 CG ASP A 22 15.902 -1.835 10.756 1.00 0.00 C ATOM 311 OD1 ASP A 22 14.794 -2.298 10.971 1.00 0.00 O ATOM 312 OD2 ASP A 22 16.895 -2.109 11.411 1.00 0.00 O ATOM 0 H ASP A 22 17.363 -2.754 8.635 1.00 0.00 H new ATOM 0 HA ASP A 22 14.569 -1.691 8.242 1.00 0.00 H new ATOM 0 HB2 ASP A 22 17.090 -0.510 9.530 1.00 0.00 H new ATOM 0 HB3 ASP A 22 15.439 0.030 9.766 1.00 0.00 H new ATOM 317 N GLY A 23 15.112 0.033 6.512 1.00 0.00 N ATOM 318 CA GLY A 23 15.447 0.876 5.330 1.00 0.00 C ATOM 319 C GLY A 23 15.992 2.228 5.798 1.00 0.00 C ATOM 320 O GLY A 23 15.471 3.269 5.449 1.00 0.00 O ATOM 0 H GLY A 23 14.137 0.067 6.810 1.00 0.00 H new ATOM 0 HA2 GLY A 23 16.186 0.371 4.709 1.00 0.00 H new ATOM 0 HA3 GLY A 23 14.560 1.024 4.714 1.00 0.00 H new ATOM 324 N LYS A 24 17.037 2.225 6.583 1.00 0.00 N ATOM 325 CA LYS A 24 17.603 3.519 7.062 1.00 0.00 C ATOM 326 C LYS A 24 19.060 3.364 7.478 1.00 0.00 C ATOM 327 O LYS A 24 19.621 4.238 8.109 1.00 0.00 O ATOM 328 CB LYS A 24 16.737 3.915 8.260 1.00 0.00 C ATOM 329 CG LYS A 24 15.539 4.734 7.777 1.00 0.00 C ATOM 330 CD LYS A 24 15.418 6.006 8.618 1.00 0.00 C ATOM 331 CE LYS A 24 14.366 5.798 9.711 1.00 0.00 C ATOM 332 NZ LYS A 24 14.817 6.652 10.845 1.00 0.00 N ATOM 0 H LYS A 24 17.520 1.389 6.911 1.00 0.00 H new ATOM 0 HA LYS A 24 17.591 4.277 6.279 1.00 0.00 H new ATOM 0 HB2 LYS A 24 16.393 3.023 8.784 1.00 0.00 H new ATOM 0 HB3 LYS A 24 17.325 4.496 8.971 1.00 0.00 H new ATOM 0 HG2 LYS A 24 15.661 4.991 6.725 1.00 0.00 H new ATOM 0 HG3 LYS A 24 14.626 4.144 7.857 1.00 0.00 H new ATOM 0 HD2 LYS A 24 16.381 6.251 9.067 1.00 0.00 H new ATOM 0 HD3 LYS A 24 15.138 6.848 7.985 1.00 0.00 H new ATOM 0 HE2 LYS A 24 13.374 6.091 9.366 1.00 0.00 H new ATOM 0 HE3 LYS A 24 14.304 4.750 10.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 14.146 6.563 11.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 15.761 6.345 11.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 14.860 7.644 10.537 1.00 0.00 H new ATOM 346 N SER A 25 19.699 2.288 7.120 1.00 0.00 N ATOM 347 CA SER A 25 21.121 2.151 7.496 1.00 0.00 C ATOM 348 C SER A 25 21.739 0.980 6.745 1.00 0.00 C ATOM 349 O SER A 25 21.050 0.237 6.082 1.00 0.00 O ATOM 350 CB SER A 25 21.125 1.898 9.002 1.00 0.00 C ATOM 351 OG SER A 25 19.929 1.224 9.369 1.00 0.00 O ATOM 0 H SER A 25 19.302 1.511 6.592 1.00 0.00 H new ATOM 0 HA SER A 25 21.704 3.037 7.245 1.00 0.00 H new ATOM 0 HB2 SER A 25 21.993 1.300 9.279 1.00 0.00 H new ATOM 0 HB3 SER A 25 21.204 2.842 9.541 1.00 0.00 H new ATOM 0 HG SER A 25 19.930 1.059 10.335 1.00 0.00 H new ATOM 357 N ALA A 26 23.028 0.811 6.828 1.00 0.00 N ATOM 358 CA ALA A 26 23.657 -0.325 6.102 1.00 0.00 C ATOM 359 C ALA A 26 25.157 -0.392 6.371 1.00 0.00 C ATOM 360 O ALA A 26 25.826 0.619 6.455 1.00 0.00 O ATOM 361 CB ALA A 26 23.415 -0.027 4.627 1.00 0.00 C ATOM 0 H ALA A 26 23.666 1.402 7.360 1.00 0.00 H new ATOM 0 HA ALA A 26 23.238 -1.280 6.419 1.00 0.00 H new ATOM 0 HB1 ALA A 26 23.850 -0.821 4.019 1.00 0.00 H new ATOM 0 HB2 ALA A 26 22.343 0.029 4.438 1.00 0.00 H new ATOM 0 HB3 ALA A 26 23.879 0.924 4.367 1.00 0.00 H new ATOM 367 N ALA A 27 25.705 -1.571 6.447 1.00 0.00 N ATOM 368 CA ALA A 27 27.177 -1.674 6.638 1.00 0.00 C ATOM 369 C ALA A 27 27.804 -1.649 5.257 1.00 0.00 C ATOM 370 O ALA A 27 27.272 -2.215 4.326 1.00 0.00 O ATOM 371 CB ALA A 27 27.439 -3.007 7.320 1.00 0.00 C ATOM 0 H ALA A 27 25.205 -2.458 6.386 1.00 0.00 H new ATOM 0 HA ALA A 27 27.590 -0.865 7.241 1.00 0.00 H new ATOM 0 HB1 ALA A 27 28.510 -3.129 7.482 1.00 0.00 H new ATOM 0 HB2 ALA A 27 26.922 -3.033 8.279 1.00 0.00 H new ATOM 0 HB3 ALA A 27 27.073 -3.817 6.689 1.00 0.00 H new ATOM 377 N CYS A 28 28.893 -0.980 5.082 1.00 0.00 N ATOM 378 CA CYS A 28 29.462 -0.921 3.716 1.00 0.00 C ATOM 379 C CYS A 28 30.901 -1.410 3.660 1.00 0.00 C ATOM 380 O CYS A 28 31.451 -1.909 4.622 1.00 0.00 O ATOM 381 CB CYS A 28 29.367 0.553 3.335 1.00 0.00 C ATOM 382 SG CYS A 28 29.148 0.729 1.544 1.00 0.00 S ATOM 0 H CYS A 28 29.409 -0.479 5.806 1.00 0.00 H new ATOM 0 HA CYS A 28 28.923 -1.574 3.030 1.00 0.00 H new ATOM 0 HB2 CYS A 28 28.531 1.017 3.858 1.00 0.00 H new ATOM 0 HB3 CYS A 28 30.270 1.076 3.651 1.00 0.00 H new ATOM 387 N THR A 29 31.508 -1.263 2.518 1.00 0.00 N ATOM 388 CA THR A 29 32.910 -1.702 2.342 1.00 0.00 C ATOM 389 C THR A 29 33.613 -0.718 1.421 1.00 0.00 C ATOM 390 O THR A 29 32.978 0.084 0.753 1.00 0.00 O ATOM 391 CB THR A 29 32.829 -3.112 1.732 1.00 0.00 C ATOM 392 OG1 THR A 29 33.877 -3.911 2.260 1.00 0.00 O ATOM 393 CG2 THR A 29 32.959 -3.048 0.207 1.00 0.00 C ATOM 0 H THR A 29 31.082 -0.850 1.688 1.00 0.00 H new ATOM 0 HA THR A 29 33.477 -1.731 3.273 1.00 0.00 H new ATOM 0 HB THR A 29 31.862 -3.549 1.983 1.00 0.00 H new ATOM 0 HG1 THR A 29 33.828 -4.811 1.875 1.00 0.00 H new ATOM 0 HG21 THR A 29 32.899 -4.055 -0.206 1.00 0.00 H new ATOM 0 HG22 THR A 29 32.152 -2.440 -0.202 1.00 0.00 H new ATOM 0 HG23 THR A 29 33.918 -2.604 -0.058 1.00 0.00 H new ATOM 401 N LEU A 30 34.909 -0.764 1.397 1.00 0.00 N ATOM 402 CA LEU A 30 35.673 0.189 0.558 1.00 0.00 C ATOM 403 C LEU A 30 36.361 -0.516 -0.612 1.00 0.00 C ATOM 404 O LEU A 30 36.406 -1.726 -0.696 1.00 0.00 O ATOM 405 CB LEU A 30 36.703 0.793 1.513 1.00 0.00 C ATOM 406 CG LEU A 30 35.985 1.541 2.643 1.00 0.00 C ATOM 407 CD1 LEU A 30 34.873 2.416 2.057 1.00 0.00 C ATOM 408 CD2 LEU A 30 35.375 0.540 3.629 1.00 0.00 C ATOM 0 H LEU A 30 35.477 -1.426 1.926 1.00 0.00 H new ATOM 0 HA LEU A 30 35.027 0.942 0.106 1.00 0.00 H new ATOM 0 HB2 LEU A 30 37.333 0.007 1.928 1.00 0.00 H new ATOM 0 HB3 LEU A 30 37.359 1.475 0.972 1.00 0.00 H new ATOM 0 HG LEU A 30 36.707 2.168 3.166 1.00 0.00 H new ATOM 0 HD11 LEU A 30 34.365 2.946 2.862 1.00 0.00 H new ATOM 0 HD12 LEU A 30 35.305 3.138 1.364 1.00 0.00 H new ATOM 0 HD13 LEU A 30 34.157 1.788 1.527 1.00 0.00 H new ATOM 0 HD21 LEU A 30 34.867 1.080 4.428 1.00 0.00 H new ATOM 0 HD22 LEU A 30 34.658 -0.094 3.107 1.00 0.00 H new ATOM 0 HD23 LEU A 30 36.165 -0.079 4.054 1.00 0.00 H new ATOM 420 N LYS A 31 36.880 0.264 -1.516 1.00 0.00 N ATOM 421 CA LYS A 31 37.568 -0.269 -2.725 1.00 0.00 C ATOM 422 C LYS A 31 37.600 0.841 -3.775 1.00 0.00 C ATOM 423 O LYS A 31 37.232 1.968 -3.497 1.00 0.00 O ATOM 424 CB LYS A 31 36.711 -1.442 -3.215 1.00 0.00 C ATOM 425 CG LYS A 31 37.426 -2.761 -2.908 1.00 0.00 C ATOM 426 CD LYS A 31 36.396 -3.821 -2.517 1.00 0.00 C ATOM 427 CE LYS A 31 36.085 -4.706 -3.727 1.00 0.00 C ATOM 428 NZ LYS A 31 36.925 -5.922 -3.540 1.00 0.00 N ATOM 0 H LYS A 31 36.855 1.282 -1.465 1.00 0.00 H new ATOM 0 HA LYS A 31 38.589 -0.595 -2.526 1.00 0.00 H new ATOM 0 HB2 LYS A 31 35.736 -1.423 -2.727 1.00 0.00 H new ATOM 0 HB3 LYS A 31 36.533 -1.353 -4.287 1.00 0.00 H new ATOM 0 HG2 LYS A 31 37.991 -3.092 -3.779 1.00 0.00 H new ATOM 0 HG3 LYS A 31 38.142 -2.619 -2.099 1.00 0.00 H new ATOM 0 HD2 LYS A 31 36.779 -4.429 -1.697 1.00 0.00 H new ATOM 0 HD3 LYS A 31 35.484 -3.342 -2.160 1.00 0.00 H new ATOM 0 HE2 LYS A 31 35.026 -4.960 -3.768 1.00 0.00 H new ATOM 0 HE3 LYS A 31 36.328 -4.198 -4.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 36.767 -6.578 -4.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 37.928 -5.650 -3.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 36.667 -6.388 -2.647 1.00 0.00 H new ATOM 442 N ALA A 32 38.023 0.545 -4.972 1.00 0.00 N ATOM 443 CA ALA A 32 38.058 1.605 -6.020 1.00 0.00 C ATOM 444 C ALA A 32 36.764 2.423 -5.978 1.00 0.00 C ATOM 445 O ALA A 32 35.720 1.933 -5.594 1.00 0.00 O ATOM 446 CB ALA A 32 38.176 0.857 -7.347 1.00 0.00 C ATOM 0 H ALA A 32 38.344 -0.376 -5.269 1.00 0.00 H new ATOM 0 HA ALA A 32 38.884 2.301 -5.876 1.00 0.00 H new ATOM 0 HB1 ALA A 32 38.207 1.574 -8.167 1.00 0.00 H new ATOM 0 HB2 ALA A 32 39.090 0.263 -7.350 1.00 0.00 H new ATOM 0 HB3 ALA A 32 37.315 0.200 -7.472 1.00 0.00 H new ATOM 452 N CYS A 33 36.824 3.666 -6.365 1.00 0.00 N ATOM 453 CA CYS A 33 35.597 4.515 -6.345 1.00 0.00 C ATOM 454 C CYS A 33 35.588 5.457 -7.550 1.00 0.00 C ATOM 455 O CYS A 33 36.219 6.496 -7.532 1.00 0.00 O ATOM 456 CB CYS A 33 35.694 5.311 -5.043 1.00 0.00 C ATOM 457 SG CYS A 33 35.330 4.224 -3.642 1.00 0.00 S ATOM 0 H CYS A 33 37.669 4.133 -6.695 1.00 0.00 H new ATOM 0 HA CYS A 33 34.682 3.925 -6.397 1.00 0.00 H new ATOM 0 HB2 CYS A 33 36.692 5.736 -4.938 1.00 0.00 H new ATOM 0 HB3 CYS A 33 34.993 6.145 -5.061 1.00 0.00 H new ATOM 462 N PRO A 34 34.867 5.060 -8.564 1.00 0.00 N ATOM 463 CA PRO A 34 34.765 5.876 -9.800 1.00 0.00 C ATOM 464 C PRO A 34 34.109 7.225 -9.499 1.00 0.00 C ATOM 465 O PRO A 34 33.492 7.411 -8.469 1.00 0.00 O ATOM 466 CB PRO A 34 33.905 5.015 -10.727 1.00 0.00 C ATOM 467 CG PRO A 34 33.139 4.126 -9.805 1.00 0.00 C ATOM 468 CD PRO A 34 34.063 3.837 -8.652 1.00 0.00 C ATOM 0 HA PRO A 34 35.731 6.118 -10.243 1.00 0.00 H new ATOM 0 HB2 PRO A 34 33.238 5.628 -11.333 1.00 0.00 H new ATOM 0 HB3 PRO A 34 34.520 4.437 -11.416 1.00 0.00 H new ATOM 0 HG2 PRO A 34 32.226 4.612 -9.462 1.00 0.00 H new ATOM 0 HG3 PRO A 34 32.841 3.206 -10.307 1.00 0.00 H new ATOM 0 HD2 PRO A 34 33.513 3.648 -7.730 1.00 0.00 H new ATOM 0 HD3 PRO A 34 34.681 2.959 -8.840 1.00 0.00 H new ATOM 476 N ASN A 35 34.239 8.172 -10.389 1.00 0.00 N ATOM 477 CA ASN A 35 33.623 9.507 -10.147 1.00 0.00 C ATOM 478 C ASN A 35 34.267 10.168 -8.925 1.00 0.00 C ATOM 479 O ASN A 35 35.338 9.789 -8.496 1.00 0.00 O ATOM 480 CB ASN A 35 32.144 9.220 -9.885 1.00 0.00 C ATOM 481 CG ASN A 35 31.285 10.054 -10.836 1.00 0.00 C ATOM 482 OD1 ASN A 35 31.677 10.317 -11.955 1.00 0.00 O ATOM 483 ND2 ASN A 35 30.120 10.486 -10.436 1.00 0.00 N ATOM 0 H ASN A 35 34.744 8.079 -11.270 1.00 0.00 H new ATOM 0 HA ASN A 35 33.762 10.186 -10.988 1.00 0.00 H new ATOM 0 HB2 ASN A 35 31.938 8.159 -10.028 1.00 0.00 H new ATOM 0 HB3 ASN A 35 31.895 9.457 -8.851 1.00 0.00 H new ATOM 0 HD21 ASN A 35 29.540 11.044 -11.063 1.00 0.00 H new ATOM 0 HD22 ASN A 35 29.790 10.266 -9.496 1.00 0.00 H new ATOM 490 N GLN A 36 33.623 11.153 -8.362 1.00 0.00 N ATOM 491 CA GLN A 36 34.201 11.833 -7.167 1.00 0.00 C ATOM 492 C GLN A 36 34.211 10.880 -5.969 1.00 0.00 C ATOM 493 O GLN A 36 34.652 11.295 -4.910 1.00 0.00 O ATOM 494 CB GLN A 36 33.277 13.022 -6.900 1.00 0.00 C ATOM 495 CG GLN A 36 33.213 13.909 -8.145 1.00 0.00 C ATOM 496 CD GLN A 36 31.892 14.680 -8.154 1.00 0.00 C ATOM 497 OE1 GLN A 36 31.570 15.368 -7.206 1.00 0.00 O ATOM 498 NE2 GLN A 36 31.108 14.594 -9.195 1.00 0.00 N ATOM 499 OXT GLN A 36 33.777 9.751 -6.132 1.00 0.00 O ATOM 0 H GLN A 36 32.723 11.516 -8.676 1.00 0.00 H new ATOM 0 HA GLN A 36 35.232 12.148 -7.330 1.00 0.00 H new ATOM 0 HB2 GLN A 36 32.279 12.669 -6.640 1.00 0.00 H new ATOM 0 HB3 GLN A 36 33.643 13.597 -6.049 1.00 0.00 H new ATOM 0 HG2 GLN A 36 34.052 14.604 -8.153 1.00 0.00 H new ATOM 0 HG3 GLN A 36 33.296 13.299 -9.044 1.00 0.00 H new ATOM 0 HE21 GLN A 36 31.379 14.016 -9.991 1.00 0.00 H new ATOM 0 HE22 GLN A 36 30.225 15.105 -9.212 1.00 0.00 H new TER 508 GLN A 36