USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 234 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 GLY N :NH3+ -124:sc= 0.111 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 MET CE :methyl -116:sc= -0.162 (180deg=-2.6!) USER MOD Single : A 10 GLN : amide:sc=-0.000119 K(o=-0.00012,f=-0.94) USER MOD Single : A 11 LYS NZ :NH3+ -171:sc= 1.1 (180deg=0.98) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HE2:sc= 0.455 K(o=0.46,f=-2!) USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 28 SER OG : rot 68:sc= 1.14 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.224 -2.612 4.144 1.00 0.00 N ATOM 2 CA GLY A 1 -11.448 -3.277 2.838 1.00 0.00 C ATOM 3 C GLY A 1 -10.418 -2.853 1.813 1.00 0.00 C ATOM 4 O GLY A 1 -9.488 -2.115 2.136 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.124 -3.332 4.888 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.357 -2.040 4.098 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.033 -1.997 4.364 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.409 -4.358 2.968 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.446 -3.036 2.473 1.00 0.00 H new ATOM 10 N LEU A 2 -10.574 -3.318 0.581 1.00 0.00 N ATOM 11 CA LEU A 2 -9.653 -2.962 -0.490 1.00 0.00 C ATOM 12 C LEU A 2 -10.413 -2.343 -1.659 1.00 0.00 C ATOM 13 O LEU A 2 -11.369 -2.930 -2.168 1.00 0.00 O ATOM 14 CB LEU A 2 -8.851 -4.182 -0.977 1.00 0.00 C ATOM 15 CG LEU A 2 -7.737 -4.680 -0.041 1.00 0.00 C ATOM 16 CD1 LEU A 2 -8.313 -5.430 1.151 1.00 0.00 C ATOM 17 CD2 LEU A 2 -6.763 -5.566 -0.801 1.00 0.00 C ATOM 0 H LEU A 2 -11.329 -3.942 0.298 1.00 0.00 H new ATOM 0 HA LEU A 2 -8.949 -2.233 -0.089 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.547 -5.003 -1.148 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.405 -3.936 -1.940 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.201 -3.809 0.336 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -7.501 -5.770 1.794 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -8.970 -4.768 1.715 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -8.881 -6.291 0.799 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.981 -5.910 -0.125 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -7.295 -6.426 -1.208 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.314 -4.998 -1.616 1.00 0.00 H new ATOM 29 N ILE A 3 -9.982 -1.151 -2.065 1.00 0.00 N ATOM 30 CA ILE A 3 -10.582 -0.415 -3.179 1.00 0.00 C ATOM 31 C ILE A 3 -11.949 0.135 -2.774 1.00 0.00 C ATOM 32 O ILE A 3 -12.971 -0.155 -3.397 1.00 0.00 O ATOM 33 CB ILE A 3 -10.704 -1.269 -4.470 1.00 0.00 C ATOM 34 CG1 ILE A 3 -9.383 -1.984 -4.768 1.00 0.00 C ATOM 35 CG2 ILE A 3 -11.093 -0.390 -5.655 1.00 0.00 C ATOM 36 CD1 ILE A 3 -9.423 -2.850 -6.008 1.00 0.00 C ATOM 0 H ILE A 3 -9.200 -0.663 -1.628 1.00 0.00 H new ATOM 0 HA ILE A 3 -9.910 0.411 -3.411 1.00 0.00 H new ATOM 0 HB ILE A 3 -11.482 -2.016 -4.312 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -8.595 -1.239 -4.882 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -9.115 -2.603 -3.912 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -11.174 -1.004 -6.552 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -12.052 0.088 -5.454 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -10.331 0.375 -5.806 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -8.452 -3.323 -6.153 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -10.187 -3.619 -5.891 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -9.659 -2.233 -6.875 1.00 0.00 H new ATOM 48 N GLU A 4 -11.960 0.906 -1.697 1.00 0.00 N ATOM 49 CA GLU A 4 -13.164 1.605 -1.269 1.00 0.00 C ATOM 50 C GLU A 4 -12.942 3.112 -1.267 1.00 0.00 C ATOM 51 O GLU A 4 -13.128 3.772 -2.293 1.00 0.00 O ATOM 52 CB GLU A 4 -13.629 1.131 0.112 1.00 0.00 C ATOM 53 CG GLU A 4 -14.234 -0.261 0.111 1.00 0.00 C ATOM 54 CD GLU A 4 -15.524 -0.324 -0.682 1.00 0.00 C ATOM 55 OE1 GLU A 4 -16.578 0.065 -0.136 1.00 0.00 O ATOM 56 OE2 GLU A 4 -15.490 -0.753 -1.853 1.00 0.00 O ATOM 0 H GLU A 4 -11.147 1.064 -1.102 1.00 0.00 H new ATOM 0 HA GLU A 4 -13.951 1.370 -1.985 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -12.781 1.148 0.796 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -14.364 1.836 0.499 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -13.517 -0.967 -0.308 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -14.425 -0.573 1.138 1.00 0.00 H new ATOM 63 N SER A 5 -12.512 3.648 -0.129 1.00 0.00 N ATOM 64 CA SER A 5 -12.270 5.080 0.004 1.00 0.00 C ATOM 65 C SER A 5 -11.685 5.394 1.378 1.00 0.00 C ATOM 66 O SER A 5 -12.131 4.836 2.381 1.00 0.00 O ATOM 67 CB SER A 5 -13.575 5.860 -0.201 1.00 0.00 C ATOM 68 OG SER A 5 -13.334 7.256 -0.307 1.00 0.00 O ATOM 0 H SER A 5 -12.324 3.110 0.717 1.00 0.00 H new ATOM 0 HA SER A 5 -11.554 5.383 -0.760 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.074 5.506 -1.103 1.00 0.00 H new ATOM 0 HB3 SER A 5 -14.250 5.668 0.633 1.00 0.00 H new ATOM 0 HG SER A 5 -14.184 7.726 -0.439 1.00 0.00 H new ATOM 74 N ILE A 6 -10.692 6.287 1.419 1.00 0.00 N ATOM 75 CA ILE A 6 -10.040 6.674 2.667 1.00 0.00 C ATOM 76 C ILE A 6 -8.858 7.608 2.373 1.00 0.00 C ATOM 77 O ILE A 6 -8.488 7.790 1.212 1.00 0.00 O ATOM 78 CB ILE A 6 -9.556 5.426 3.452 1.00 0.00 C ATOM 79 CG1 ILE A 6 -9.258 5.788 4.908 1.00 0.00 C ATOM 80 CG2 ILE A 6 -8.336 4.802 2.788 1.00 0.00 C ATOM 81 CD1 ILE A 6 -8.965 4.591 5.783 1.00 0.00 C ATOM 0 H ILE A 6 -10.322 6.757 0.593 1.00 0.00 H new ATOM 0 HA ILE A 6 -10.767 7.201 3.285 1.00 0.00 H new ATOM 0 HB ILE A 6 -10.357 4.687 3.440 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -8.405 6.466 4.937 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -10.110 6.329 5.320 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -8.018 3.929 3.358 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.590 4.499 1.772 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -7.526 5.531 2.757 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -8.763 4.925 6.801 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -9.826 3.922 5.785 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -8.095 4.061 5.396 1.00 0.00 H new ATOM 93 N ALA A 7 -8.296 8.219 3.415 1.00 0.00 N ATOM 94 CA ALA A 7 -7.118 9.070 3.270 1.00 0.00 C ATOM 95 C ALA A 7 -5.906 8.222 2.891 1.00 0.00 C ATOM 96 O ALA A 7 -5.858 7.036 3.216 1.00 0.00 O ATOM 97 CB ALA A 7 -6.856 9.831 4.561 1.00 0.00 C ATOM 0 H ALA A 7 -8.640 8.139 4.372 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.299 9.794 2.476 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.975 10.462 4.439 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -7.718 10.454 4.797 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.686 9.123 5.372 1.00 0.00 H new ATOM 103 N CYS A 8 -4.925 8.812 2.222 1.00 0.00 N ATOM 104 CA CYS A 8 -3.830 8.028 1.685 1.00 0.00 C ATOM 105 C CYS A 8 -2.505 8.308 2.400 1.00 0.00 C ATOM 106 O CYS A 8 -2.250 9.412 2.888 1.00 0.00 O ATOM 107 CB CYS A 8 -3.704 8.261 0.179 1.00 0.00 C ATOM 108 SG CYS A 8 -3.090 9.905 -0.306 1.00 0.00 S ATOM 0 H CYS A 8 -4.867 9.814 2.042 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.061 6.978 1.862 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.036 7.505 -0.234 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.681 8.107 -0.279 1.00 0.00 H new ATOM 113 N MET A 9 -1.691 7.264 2.472 1.00 0.00 N ATOM 114 CA MET A 9 -0.398 7.283 3.134 1.00 0.00 C ATOM 115 C MET A 9 0.708 7.509 2.112 1.00 0.00 C ATOM 116 O MET A 9 0.503 7.330 0.910 1.00 0.00 O ATOM 117 CB MET A 9 -0.172 5.942 3.846 1.00 0.00 C ATOM 118 CG MET A 9 -1.273 5.577 4.834 1.00 0.00 C ATOM 119 SD MET A 9 -1.350 6.692 6.249 1.00 0.00 S ATOM 120 CE MET A 9 0.116 6.193 7.147 1.00 0.00 C ATOM 0 H MET A 9 -1.919 6.359 2.061 1.00 0.00 H new ATOM 0 HA MET A 9 -0.380 8.094 3.862 1.00 0.00 H new ATOM 0 HB2 MET A 9 -0.092 5.153 3.098 1.00 0.00 H new ATOM 0 HB3 MET A 9 0.780 5.978 4.375 1.00 0.00 H new ATOM 0 HG2 MET A 9 -2.233 5.586 4.319 1.00 0.00 H new ATOM 0 HG3 MET A 9 -1.112 4.559 5.189 1.00 0.00 H new ATOM 0 HE1 MET A 9 -0.173 5.775 8.111 1.00 0.00 H new ATOM 0 HE2 MET A 9 0.656 5.441 6.572 1.00 0.00 H new ATOM 0 HE3 MET A 9 0.758 7.059 7.305 1.00 0.00 H new ATOM 130 N GLN A 10 1.879 7.891 2.603 1.00 0.00 N ATOM 131 CA GLN A 10 3.023 8.170 1.747 1.00 0.00 C ATOM 132 C GLN A 10 3.710 6.886 1.287 1.00 0.00 C ATOM 133 O GLN A 10 3.351 5.783 1.706 1.00 0.00 O ATOM 134 CB GLN A 10 4.035 9.051 2.482 1.00 0.00 C ATOM 135 CG GLN A 10 3.473 10.387 2.939 1.00 0.00 C ATOM 136 CD GLN A 10 4.531 11.271 3.568 1.00 0.00 C ATOM 137 OE1 GLN A 10 5.712 11.186 3.227 1.00 0.00 O ATOM 138 NE2 GLN A 10 4.117 12.131 4.484 1.00 0.00 N ATOM 0 H GLN A 10 2.062 8.015 3.599 1.00 0.00 H new ATOM 0 HA GLN A 10 2.650 8.694 0.867 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.410 8.510 3.351 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.887 9.232 1.827 1.00 0.00 H new ATOM 0 HG2 GLN A 10 3.031 10.903 2.087 1.00 0.00 H new ATOM 0 HG3 GLN A 10 2.672 10.215 3.658 1.00 0.00 H new ATOM 0 HE21 GLN A 10 3.130 12.170 4.738 1.00 0.00 H new ATOM 0 HE22 GLN A 10 4.785 12.755 4.936 1.00 0.00 H new ATOM 147 N LYS A 11 4.707 7.054 0.430 1.00 0.00 N ATOM 148 CA LYS A 11 5.476 5.948 -0.117 1.00 0.00 C ATOM 149 C LYS A 11 6.120 5.112 0.989 1.00 0.00 C ATOM 150 O LYS A 11 6.768 5.642 1.895 1.00 0.00 O ATOM 151 CB LYS A 11 6.549 6.503 -1.053 1.00 0.00 C ATOM 152 CG LYS A 11 7.408 5.437 -1.721 1.00 0.00 C ATOM 153 CD LYS A 11 8.511 6.060 -2.573 1.00 0.00 C ATOM 154 CE LYS A 11 7.946 6.909 -3.711 1.00 0.00 C ATOM 155 NZ LYS A 11 7.180 6.094 -4.691 1.00 0.00 N ATOM 0 H LYS A 11 5.006 7.969 0.093 1.00 0.00 H new ATOM 0 HA LYS A 11 4.802 5.294 -0.670 1.00 0.00 H new ATOM 0 HB2 LYS A 11 6.067 7.102 -1.826 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.196 7.174 -0.488 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.853 4.797 -0.959 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.780 4.801 -2.345 1.00 0.00 H new ATOM 0 HD2 LYS A 11 9.150 6.678 -1.943 1.00 0.00 H new ATOM 0 HD3 LYS A 11 9.139 5.271 -2.987 1.00 0.00 H new ATOM 0 HE2 LYS A 11 7.298 7.682 -3.298 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.763 7.418 -4.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.946 6.677 -5.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.755 5.281 -4.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.303 5.753 -4.249 1.00 0.00 H new ATOM 169 N GLY A 12 5.921 3.803 0.910 1.00 0.00 N ATOM 170 CA GLY A 12 6.541 2.890 1.852 1.00 0.00 C ATOM 171 C GLY A 12 5.792 2.759 3.164 1.00 0.00 C ATOM 172 O GLY A 12 6.286 2.129 4.096 1.00 0.00 O ATOM 0 H GLY A 12 5.337 3.354 0.205 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.620 1.906 1.390 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.557 3.229 2.057 1.00 0.00 H new ATOM 176 N LEU A 13 4.606 3.341 3.255 1.00 0.00 N ATOM 177 CA LEU A 13 3.847 3.287 4.494 1.00 0.00 C ATOM 178 C LEU A 13 2.874 2.111 4.475 1.00 0.00 C ATOM 179 O LEU A 13 2.488 1.636 3.407 1.00 0.00 O ATOM 180 CB LEU A 13 3.105 4.606 4.730 1.00 0.00 C ATOM 181 CG LEU A 13 3.998 5.841 4.916 1.00 0.00 C ATOM 182 CD1 LEU A 13 3.210 6.971 5.545 1.00 0.00 C ATOM 183 CD2 LEU A 13 5.217 5.527 5.766 1.00 0.00 C ATOM 0 H LEU A 13 4.153 3.850 2.496 1.00 0.00 H new ATOM 0 HA LEU A 13 4.544 3.138 5.319 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.439 4.784 3.886 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.477 4.497 5.614 1.00 0.00 H new ATOM 0 HG LEU A 13 4.344 6.147 3.929 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.856 7.840 5.671 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.371 7.233 4.900 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.834 6.655 6.518 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.825 6.425 5.876 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.896 5.184 6.749 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.806 4.747 5.284 1.00 0.00 H new ATOM 195 N PRO A 14 2.496 1.608 5.665 1.00 0.00 N ATOM 196 CA PRO A 14 1.595 0.454 5.802 1.00 0.00 C ATOM 197 C PRO A 14 0.197 0.745 5.273 1.00 0.00 C ATOM 198 O PRO A 14 -0.406 1.762 5.624 1.00 0.00 O ATOM 199 CB PRO A 14 1.541 0.202 7.317 1.00 0.00 C ATOM 200 CG PRO A 14 2.688 0.961 7.890 1.00 0.00 C ATOM 201 CD PRO A 14 2.919 2.128 6.974 1.00 0.00 C ATOM 0 HA PRO A 14 1.953 -0.401 5.228 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.595 0.544 7.738 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.624 -0.862 7.541 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.464 1.299 8.902 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.577 0.334 7.953 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.333 2.997 7.272 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.965 2.436 6.968 1.00 0.00 H new ATOM 209 N CYS A 15 -0.322 -0.148 4.440 1.00 0.00 N ATOM 210 CA CYS A 15 -1.646 0.036 3.875 1.00 0.00 C ATOM 211 C CYS A 15 -2.431 -1.267 3.925 1.00 0.00 C ATOM 212 O CYS A 15 -1.866 -2.344 3.751 1.00 0.00 O ATOM 213 CB CYS A 15 -1.545 0.519 2.430 1.00 0.00 C ATOM 214 SG CYS A 15 -1.092 -0.783 1.232 1.00 0.00 S ATOM 0 H CYS A 15 0.153 -1.001 4.144 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.168 0.788 4.466 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.502 0.950 2.136 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.806 1.318 2.377 1.00 0.00 H new ATOM 219 N MET A 16 -3.723 -1.166 4.190 1.00 0.00 N ATOM 220 CA MET A 16 -4.603 -2.332 4.166 1.00 0.00 C ATOM 221 C MET A 16 -5.755 -2.076 3.209 1.00 0.00 C ATOM 222 O MET A 16 -6.738 -2.815 3.166 1.00 0.00 O ATOM 223 CB MET A 16 -5.139 -2.672 5.567 1.00 0.00 C ATOM 224 CG MET A 16 -4.099 -3.298 6.489 1.00 0.00 C ATOM 225 SD MET A 16 -2.809 -2.145 7.003 1.00 0.00 S ATOM 226 CE MET A 16 -1.526 -3.289 7.511 1.00 0.00 C ATOM 0 H MET A 16 -4.190 -0.290 4.425 1.00 0.00 H new ATOM 0 HA MET A 16 -4.023 -3.189 3.824 1.00 0.00 H new ATOM 0 HB2 MET A 16 -5.521 -1.762 6.030 1.00 0.00 H new ATOM 0 HB3 MET A 16 -5.981 -3.357 5.467 1.00 0.00 H new ATOM 0 HG2 MET A 16 -4.599 -3.691 7.375 1.00 0.00 H new ATOM 0 HG3 MET A 16 -3.638 -4.145 5.982 1.00 0.00 H new ATOM 0 HE1 MET A 16 -0.656 -2.730 7.857 1.00 0.00 H new ATOM 0 HE2 MET A 16 -1.899 -3.918 8.320 1.00 0.00 H new ATOM 0 HE3 MET A 16 -1.242 -3.916 6.666 1.00 0.00 H new ATOM 236 N GLU A 17 -5.613 -1.006 2.452 1.00 0.00 N ATOM 237 CA GLU A 17 -6.594 -0.590 1.472 1.00 0.00 C ATOM 238 C GLU A 17 -5.863 0.042 0.291 1.00 0.00 C ATOM 239 O GLU A 17 -4.950 0.827 0.495 1.00 0.00 O ATOM 240 CB GLU A 17 -7.576 0.386 2.146 1.00 0.00 C ATOM 241 CG GLU A 17 -8.153 1.463 1.246 1.00 0.00 C ATOM 242 CD GLU A 17 -9.099 0.930 0.200 1.00 0.00 C ATOM 243 OE1 GLU A 17 -10.288 0.735 0.507 1.00 0.00 O ATOM 244 OE2 GLU A 17 -8.652 0.721 -0.941 1.00 0.00 O ATOM 0 H GLU A 17 -4.800 -0.392 2.502 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.170 -1.434 1.094 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.400 -0.190 2.568 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.065 0.869 2.979 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -8.678 2.195 1.860 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.336 1.988 0.752 1.00 0.00 H new ATOM 251 N HIS A 18 -6.221 -0.325 -0.931 1.00 0.00 N ATOM 252 CA HIS A 18 -5.496 0.155 -2.108 1.00 0.00 C ATOM 253 C HIS A 18 -5.400 1.674 -2.131 1.00 0.00 C ATOM 254 O HIS A 18 -4.314 2.233 -2.296 1.00 0.00 O ATOM 255 CB HIS A 18 -6.165 -0.325 -3.389 1.00 0.00 C ATOM 256 CG HIS A 18 -5.633 -1.628 -3.883 1.00 0.00 C ATOM 257 ND1 HIS A 18 -4.848 -1.743 -5.007 1.00 0.00 N ATOM 258 CD2 HIS A 18 -5.770 -2.875 -3.396 1.00 0.00 C ATOM 259 CE1 HIS A 18 -4.524 -3.006 -5.188 1.00 0.00 C ATOM 260 NE2 HIS A 18 -5.072 -3.718 -4.222 1.00 0.00 N ATOM 0 H HIS A 18 -7.002 -0.948 -1.137 1.00 0.00 H new ATOM 0 HA HIS A 18 -4.488 -0.255 -2.048 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.237 -0.421 -3.216 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -6.033 0.430 -4.164 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -4.561 -0.970 -5.607 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -6.328 -3.160 -2.516 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -3.914 -3.393 -5.990 1.00 0.00 H new ATOM 269 N VAL A 19 -6.527 2.336 -1.907 1.00 0.00 N ATOM 270 CA VAL A 19 -6.575 3.788 -1.961 1.00 0.00 C ATOM 271 C VAL A 19 -6.051 4.403 -0.669 1.00 0.00 C ATOM 272 O VAL A 19 -5.988 5.625 -0.525 1.00 0.00 O ATOM 273 CB VAL A 19 -7.994 4.305 -2.261 1.00 0.00 C ATOM 274 CG1 VAL A 19 -8.504 3.716 -3.566 1.00 0.00 C ATOM 275 CG2 VAL A 19 -8.942 3.995 -1.122 1.00 0.00 C ATOM 0 H VAL A 19 -7.418 1.890 -1.687 1.00 0.00 H new ATOM 0 HA VAL A 19 -5.927 4.096 -2.782 1.00 0.00 H new ATOM 0 HB VAL A 19 -7.947 5.389 -2.364 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -9.508 4.090 -3.766 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -7.840 4.006 -4.380 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -8.530 2.629 -3.489 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -9.936 4.372 -1.363 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -8.990 2.916 -0.972 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -8.584 4.473 -0.210 1.00 0.00 H new ATOM 285 N ASP A 20 -5.668 3.540 0.267 1.00 0.00 N ATOM 286 CA ASP A 20 -5.018 3.975 1.499 1.00 0.00 C ATOM 287 C ASP A 20 -3.629 4.475 1.151 1.00 0.00 C ATOM 288 O ASP A 20 -2.998 5.176 1.916 1.00 0.00 O ATOM 289 CB ASP A 20 -4.921 2.821 2.507 1.00 0.00 C ATOM 290 CG ASP A 20 -4.708 3.282 3.932 1.00 0.00 C ATOM 291 OD1 ASP A 20 -5.689 3.709 4.573 1.00 0.00 O ATOM 292 OD2 ASP A 20 -3.574 3.175 4.440 1.00 0.00 O ATOM 0 H ASP A 20 -5.797 2.531 0.195 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.606 4.769 1.959 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.834 2.228 2.458 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.099 2.165 2.219 1.00 0.00 H new ATOM 297 N CYS A 21 -3.156 4.058 -0.013 1.00 0.00 N ATOM 298 CA CYS A 21 -1.932 4.580 -0.597 1.00 0.00 C ATOM 299 C CYS A 21 -2.266 5.595 -1.679 1.00 0.00 C ATOM 300 O CYS A 21 -3.179 5.381 -2.475 1.00 0.00 O ATOM 301 CB CYS A 21 -1.098 3.441 -1.166 1.00 0.00 C ATOM 302 SG CYS A 21 -0.479 2.326 0.117 1.00 0.00 S ATOM 0 H CYS A 21 -3.613 3.345 -0.581 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.349 5.079 0.178 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.700 2.874 -1.876 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.256 3.854 -1.721 1.00 0.00 H new ATOM 307 N CYS A 22 -1.533 6.703 -1.701 1.00 0.00 N ATOM 308 CA CYS A 22 -1.813 7.792 -2.640 1.00 0.00 C ATOM 309 C CYS A 22 -1.594 7.367 -4.096 1.00 0.00 C ATOM 310 O CYS A 22 -2.029 8.055 -5.015 1.00 0.00 O ATOM 311 CB CYS A 22 -0.954 9.016 -2.313 1.00 0.00 C ATOM 312 SG CYS A 22 -1.100 9.609 -0.591 1.00 0.00 S ATOM 0 H CYS A 22 -0.741 6.874 -1.082 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.866 8.052 -2.528 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.090 8.775 -2.513 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.229 9.827 -2.987 1.00 0.00 H new ATOM 317 N HIS A 23 -0.906 6.248 -4.307 1.00 0.00 N ATOM 318 CA HIS A 23 -0.745 5.700 -5.657 1.00 0.00 C ATOM 319 C HIS A 23 -1.757 4.589 -5.937 1.00 0.00 C ATOM 320 O HIS A 23 -1.832 4.081 -7.055 1.00 0.00 O ATOM 321 CB HIS A 23 0.673 5.173 -5.889 1.00 0.00 C ATOM 322 CG HIS A 23 1.685 6.242 -6.174 1.00 0.00 C ATOM 323 ND1 HIS A 23 2.460 6.254 -7.312 1.00 0.00 N ATOM 324 CD2 HIS A 23 2.056 7.330 -5.462 1.00 0.00 C ATOM 325 CE1 HIS A 23 3.262 7.298 -7.286 1.00 0.00 C ATOM 326 NE2 HIS A 23 3.039 7.971 -6.175 1.00 0.00 N ATOM 0 H HIS A 23 -0.454 5.705 -3.571 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.927 6.523 -6.349 1.00 0.00 H new ATOM 0 HB2 HIS A 23 0.990 4.614 -5.009 1.00 0.00 H new ATOM 0 HB3 HIS A 23 0.656 4.472 -6.723 1.00 0.00 H new ATOM 0 HD2 HIS A 23 1.653 7.638 -4.508 1.00 0.00 H new ATOM 0 HE1 HIS A 23 3.982 7.559 -8.048 1.00 0.00 H new ATOM 0 HE2 HIS A 23 3.517 8.826 -5.892 1.00 0.00 H new ATOM 335 N GLY A 24 -2.520 4.205 -4.920 1.00 0.00 N ATOM 336 CA GLY A 24 -3.600 3.253 -5.111 1.00 0.00 C ATOM 337 C GLY A 24 -3.162 1.798 -5.197 1.00 0.00 C ATOM 338 O GLY A 24 -3.989 0.923 -5.448 1.00 0.00 O ATOM 0 H GLY A 24 -2.410 4.537 -3.962 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.307 3.357 -4.288 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.135 3.511 -6.025 1.00 0.00 H new ATOM 342 N VAL A 25 -1.883 1.513 -4.976 1.00 0.00 N ATOM 343 CA VAL A 25 -1.393 0.148 -5.132 1.00 0.00 C ATOM 344 C VAL A 25 -0.902 -0.441 -3.815 1.00 0.00 C ATOM 345 O VAL A 25 0.120 -0.016 -3.272 1.00 0.00 O ATOM 346 CB VAL A 25 -0.256 0.062 -6.159 1.00 0.00 C ATOM 347 CG1 VAL A 25 0.126 -1.391 -6.396 1.00 0.00 C ATOM 348 CG2 VAL A 25 -0.658 0.737 -7.460 1.00 0.00 C ATOM 0 H VAL A 25 -1.178 2.194 -4.694 1.00 0.00 H new ATOM 0 HA VAL A 25 -2.246 -0.431 -5.486 1.00 0.00 H new ATOM 0 HB VAL A 25 0.614 0.587 -5.764 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.934 -1.440 -7.126 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.457 -1.838 -5.458 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.738 -1.938 -6.773 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.161 0.665 -8.175 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.540 0.244 -7.868 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.884 1.786 -7.271 1.00 0.00 H new ATOM 358 N CYS A 26 -1.642 -1.416 -3.310 1.00 0.00 N ATOM 359 CA CYS A 26 -1.233 -2.162 -2.129 1.00 0.00 C ATOM 360 C CYS A 26 -0.768 -3.566 -2.497 1.00 0.00 C ATOM 361 O CYS A 26 -1.504 -4.329 -3.125 1.00 0.00 O ATOM 362 CB CYS A 26 -2.371 -2.227 -1.112 1.00 0.00 C ATOM 363 SG CYS A 26 -2.573 -0.696 -0.156 1.00 0.00 S ATOM 0 H CYS A 26 -2.536 -1.711 -3.703 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.392 -1.636 -1.677 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.303 -2.446 -1.634 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.188 -3.054 -0.426 1.00 0.00 H new ATOM 368 N ASP A 27 0.461 -3.888 -2.119 1.00 0.00 N ATOM 369 CA ASP A 27 1.020 -5.223 -2.319 1.00 0.00 C ATOM 370 C ASP A 27 2.012 -5.501 -1.204 1.00 0.00 C ATOM 371 O ASP A 27 2.862 -4.649 -0.934 1.00 0.00 O ATOM 372 CB ASP A 27 1.740 -5.310 -3.667 1.00 0.00 C ATOM 373 CG ASP A 27 2.200 -6.721 -3.994 1.00 0.00 C ATOM 374 OD1 ASP A 27 3.148 -7.216 -3.345 1.00 0.00 O ATOM 375 OD2 ASP A 27 1.618 -7.342 -4.909 1.00 0.00 O ATOM 0 H ASP A 27 1.100 -3.235 -1.666 1.00 0.00 H new ATOM 0 HA ASP A 27 0.213 -5.956 -2.309 1.00 0.00 H new ATOM 0 HB2 ASP A 27 1.073 -4.958 -4.454 1.00 0.00 H new ATOM 0 HB3 ASP A 27 2.603 -4.644 -3.658 1.00 0.00 H new ATOM 380 N SER A 28 1.910 -6.666 -0.545 1.00 0.00 N ATOM 381 CA SER A 28 2.791 -6.957 0.583 1.00 0.00 C ATOM 382 C SER A 28 2.582 -5.864 1.617 1.00 0.00 C ATOM 383 O SER A 28 3.498 -5.091 1.897 1.00 0.00 O ATOM 384 CB SER A 28 4.251 -7.026 0.128 1.00 0.00 C ATOM 385 OG SER A 28 4.401 -7.908 -0.977 1.00 0.00 O ATOM 0 H SER A 28 1.241 -7.402 -0.771 1.00 0.00 H new ATOM 0 HA SER A 28 2.554 -7.929 1.016 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.597 -6.030 -0.148 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.877 -7.363 0.954 1.00 0.00 H new ATOM 0 HG SER A 28 3.952 -7.529 -1.761 1.00 0.00 H new ATOM 391 N LEU A 29 1.393 -5.858 2.225 1.00 0.00 N ATOM 392 CA LEU A 29 0.667 -4.631 2.554 1.00 0.00 C ATOM 393 C LEU A 29 1.557 -3.511 3.072 1.00 0.00 C ATOM 394 O LEU A 29 1.766 -3.316 4.272 1.00 0.00 O ATOM 395 CB LEU A 29 -0.406 -4.950 3.598 1.00 0.00 C ATOM 396 CG LEU A 29 -1.510 -5.902 3.134 1.00 0.00 C ATOM 397 CD1 LEU A 29 -2.519 -6.135 4.242 1.00 0.00 C ATOM 398 CD2 LEU A 29 -2.199 -5.355 1.898 1.00 0.00 C ATOM 0 H LEU A 29 0.905 -6.709 2.504 1.00 0.00 H new ATOM 0 HA LEU A 29 0.225 -4.269 1.626 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.079 -5.383 4.473 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.866 -4.015 3.918 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.051 -6.858 2.881 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.295 -6.815 3.890 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.017 -6.573 5.105 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -2.971 -5.185 4.528 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -2.981 -6.045 1.582 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.641 -4.385 2.127 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.470 -5.241 1.096 1.00 0.00 H new ATOM 410 N PHE A 30 2.038 -2.775 2.080 1.00 0.00 N ATOM 411 CA PHE A 30 2.684 -1.488 2.202 1.00 0.00 C ATOM 412 C PHE A 30 2.414 -0.768 0.894 1.00 0.00 C ATOM 413 O PHE A 30 2.097 -1.423 -0.105 1.00 0.00 O ATOM 414 CB PHE A 30 4.201 -1.622 2.405 1.00 0.00 C ATOM 415 CG PHE A 30 4.624 -1.946 3.806 1.00 0.00 C ATOM 416 CD1 PHE A 30 4.765 -0.941 4.748 1.00 0.00 C ATOM 417 CD2 PHE A 30 4.900 -3.249 4.175 1.00 0.00 C ATOM 418 CE1 PHE A 30 5.172 -1.231 6.032 1.00 0.00 C ATOM 419 CE2 PHE A 30 5.305 -3.546 5.461 1.00 0.00 C ATOM 420 CZ PHE A 30 5.441 -2.535 6.391 1.00 0.00 C ATOM 0 H PHE A 30 1.981 -3.086 1.110 1.00 0.00 H new ATOM 0 HA PHE A 30 2.298 -0.952 3.069 1.00 0.00 H new ATOM 0 HB2 PHE A 30 4.575 -2.400 1.739 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.677 -0.689 2.104 1.00 0.00 H new ATOM 0 HD1 PHE A 30 4.554 0.082 4.473 1.00 0.00 H new ATOM 0 HD2 PHE A 30 4.798 -4.043 3.450 1.00 0.00 H new ATOM 0 HE1 PHE A 30 5.280 -0.438 6.757 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.515 -4.568 5.739 1.00 0.00 H new ATOM 0 HZ PHE A 30 5.757 -2.765 7.398 1.00 0.00 H new ATOM 430 N CYS A 31 2.503 0.546 0.884 1.00 0.00 N ATOM 431 CA CYS A 31 2.392 1.289 -0.360 1.00 0.00 C ATOM 432 C CYS A 31 3.484 0.861 -1.331 1.00 0.00 C ATOM 433 O CYS A 31 4.656 1.207 -1.164 1.00 0.00 O ATOM 434 CB CYS A 31 2.458 2.788 -0.086 1.00 0.00 C ATOM 435 SG CYS A 31 1.064 3.370 0.916 1.00 0.00 S ATOM 0 H CYS A 31 2.651 1.120 1.714 1.00 0.00 H new ATOM 0 HA CYS A 31 1.428 1.070 -0.819 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.392 3.020 0.426 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.471 3.327 -1.033 1.00 0.00 H new ATOM 440 N LEU A 32 3.076 0.082 -2.334 1.00 0.00 N ATOM 441 CA LEU A 32 3.991 -0.498 -3.305 1.00 0.00 C ATOM 442 C LEU A 32 4.677 0.609 -4.098 1.00 0.00 C ATOM 443 O LEU A 32 5.893 0.596 -4.284 1.00 0.00 O ATOM 444 CB LEU A 32 3.206 -1.451 -4.226 1.00 0.00 C ATOM 445 CG LEU A 32 4.026 -2.396 -5.117 1.00 0.00 C ATOM 446 CD1 LEU A 32 4.577 -1.664 -6.324 1.00 0.00 C ATOM 447 CD2 LEU A 32 5.153 -3.043 -4.325 1.00 0.00 C ATOM 0 H LEU A 32 2.098 -0.162 -2.492 1.00 0.00 H new ATOM 0 HA LEU A 32 4.768 -1.069 -2.797 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.549 -2.058 -3.603 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.567 -0.848 -4.871 1.00 0.00 H new ATOM 0 HG LEU A 32 3.360 -3.182 -5.472 1.00 0.00 H new ATOM 0 HD11 LEU A 32 5.153 -2.356 -6.938 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.753 -1.258 -6.911 1.00 0.00 H new ATOM 0 HD13 LEU A 32 5.222 -0.850 -5.993 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.720 -3.708 -4.976 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.813 -2.269 -3.933 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.734 -3.616 -3.498 1.00 0.00 H new ATOM 459 N TYR A 33 3.891 1.571 -4.546 1.00 0.00 N ATOM 460 CA TYR A 33 4.425 2.720 -5.253 1.00 0.00 C ATOM 461 C TYR A 33 4.426 3.934 -4.339 1.00 0.00 C ATOM 462 O TYR A 33 3.344 4.515 -4.118 1.00 0.00 O ATOM 463 CB TYR A 33 3.619 3.008 -6.519 1.00 0.00 C ATOM 464 CG TYR A 33 3.765 1.955 -7.584 1.00 0.00 C ATOM 465 CD1 TYR A 33 4.914 1.877 -8.352 1.00 0.00 C ATOM 466 CD2 TYR A 33 2.757 1.037 -7.818 1.00 0.00 C ATOM 467 CE1 TYR A 33 5.053 0.913 -9.328 1.00 0.00 C ATOM 468 CE2 TYR A 33 2.883 0.068 -8.789 1.00 0.00 C ATOM 469 CZ TYR A 33 4.033 0.009 -9.543 1.00 0.00 C ATOM 470 OH TYR A 33 4.166 -0.961 -10.513 1.00 0.00 O ATOM 471 OXT TYR A 33 5.508 4.292 -3.838 1.00 0.00 O ATOM 0 H TYR A 33 2.877 1.579 -4.432 1.00 0.00 H new ATOM 0 HA TYR A 33 5.449 2.496 -5.551 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.566 3.101 -6.255 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.931 3.970 -6.927 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.714 2.582 -8.184 1.00 0.00 H new ATOM 0 HD2 TYR A 33 1.854 1.081 -7.228 1.00 0.00 H new ATOM 0 HE1 TYR A 33 5.955 0.866 -9.921 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.085 -0.640 -8.957 1.00 0.00 H new ATOM 0 HH TYR A 33 3.358 -1.516 -10.534 1.00 0.00 H new TER 481 TYR A 33