USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=9 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+ -123:sc= 0.0924 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 MET CE :methyl 152:sc= -2.17 (180deg=-3.49!) USER MOD Single : A 10 GLN :FLIP amide:sc= -0.0617 F(o=-0.74,f=-0.062) USER MOD Single : A 11 LYS NZ :NH3+ -166:sc= 1.25 (180deg=0.76) USER MOD Single : A 16 MET CE :methyl -123:sc= -0.0144 (180deg=-0.538) USER MOD Single : A 18 HIS : no HD1:sc= -0.208 X(o=-0.21,f=-0.42) USER MOD Single : A 23 HIS : no HE2:sc= 0.894 K(o=0.89,f=-6.8!) USER MOD Single : A 28 SER OG : rot 68:sc= 1.21 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.019 -7.254 0.855 1.00 0.00 N ATOM 2 CA GLY A 1 -12.306 -6.113 1.478 1.00 0.00 C ATOM 3 C GLY A 1 -11.553 -5.288 0.458 1.00 0.00 C ATOM 4 O GLY A 1 -11.605 -5.583 -0.739 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.032 -7.195 1.081 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.892 -7.221 -0.177 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.633 -8.147 1.223 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.023 -5.479 1.999 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.608 -6.487 2.227 1.00 0.00 H new ATOM 10 N LEU A 2 -10.848 -4.260 0.941 1.00 0.00 N ATOM 11 CA LEU A 2 -10.082 -3.337 0.091 1.00 0.00 C ATOM 12 C LEU A 2 -11.016 -2.436 -0.720 1.00 0.00 C ATOM 13 O LEU A 2 -12.142 -2.816 -1.035 1.00 0.00 O ATOM 14 CB LEU A 2 -9.113 -4.086 -0.845 1.00 0.00 C ATOM 15 CG LEU A 2 -7.789 -4.552 -0.217 1.00 0.00 C ATOM 16 CD1 LEU A 2 -8.025 -5.538 0.917 1.00 0.00 C ATOM 17 CD2 LEU A 2 -6.891 -5.174 -1.273 1.00 0.00 C ATOM 0 H LEU A 2 -10.791 -4.042 1.936 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.484 -2.713 0.755 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.629 -4.959 -1.245 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.882 -3.437 -1.690 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.295 -3.674 0.199 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -7.067 -5.846 1.337 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -8.626 -5.063 1.693 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -8.551 -6.413 0.535 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.958 -5.499 -0.812 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -7.394 -6.033 -1.718 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.676 -4.438 -2.047 1.00 0.00 H new ATOM 29 N ILE A 3 -10.541 -1.230 -1.044 1.00 0.00 N ATOM 30 CA ILE A 3 -11.323 -0.266 -1.827 1.00 0.00 C ATOM 31 C ILE A 3 -12.553 0.214 -1.044 1.00 0.00 C ATOM 32 O ILE A 3 -13.677 -0.224 -1.294 1.00 0.00 O ATOM 33 CB ILE A 3 -11.773 -0.853 -3.191 1.00 0.00 C ATOM 34 CG1 ILE A 3 -10.571 -1.422 -3.948 1.00 0.00 C ATOM 35 CG2 ILE A 3 -12.465 0.214 -4.034 1.00 0.00 C ATOM 36 CD1 ILE A 3 -10.943 -2.129 -5.233 1.00 0.00 C ATOM 0 H ILE A 3 -9.615 -0.896 -0.775 1.00 0.00 H new ATOM 0 HA ILE A 3 -10.667 0.583 -2.020 1.00 0.00 H new ATOM 0 HB ILE A 3 -12.482 -1.658 -2.999 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -9.879 -0.611 -4.176 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -10.041 -2.120 -3.300 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -12.773 -0.218 -4.986 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -13.342 0.585 -3.503 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -11.775 1.038 -4.215 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -10.041 -2.506 -5.715 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -11.610 -2.961 -5.010 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -11.446 -1.429 -5.901 1.00 0.00 H new ATOM 48 N GLU A 4 -12.327 1.098 -0.079 1.00 0.00 N ATOM 49 CA GLU A 4 -13.415 1.688 0.689 1.00 0.00 C ATOM 50 C GLU A 4 -13.153 3.170 0.928 1.00 0.00 C ATOM 51 O GLU A 4 -13.903 4.030 0.469 1.00 0.00 O ATOM 52 CB GLU A 4 -13.580 0.966 2.029 1.00 0.00 C ATOM 53 CG GLU A 4 -14.754 1.462 2.856 1.00 0.00 C ATOM 54 CD GLU A 4 -16.083 1.266 2.160 1.00 0.00 C ATOM 55 OE1 GLU A 4 -16.597 0.130 2.163 1.00 0.00 O ATOM 56 OE2 GLU A 4 -16.623 2.246 1.607 1.00 0.00 O ATOM 0 H GLU A 4 -11.398 1.422 0.190 1.00 0.00 H new ATOM 0 HA GLU A 4 -14.336 1.579 0.116 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -13.705 -0.101 1.843 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -12.665 1.084 2.609 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -14.768 0.937 3.811 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -14.616 2.521 3.076 1.00 0.00 H new ATOM 63 N SER A 5 -12.074 3.462 1.630 1.00 0.00 N ATOM 64 CA SER A 5 -11.743 4.833 1.981 1.00 0.00 C ATOM 65 C SER A 5 -10.455 5.262 1.284 1.00 0.00 C ATOM 66 O SER A 5 -9.392 4.686 1.525 1.00 0.00 O ATOM 67 CB SER A 5 -11.603 4.958 3.497 1.00 0.00 C ATOM 68 OG SER A 5 -12.787 4.518 4.151 1.00 0.00 O ATOM 0 H SER A 5 -11.409 2.767 1.970 1.00 0.00 H new ATOM 0 HA SER A 5 -12.546 5.491 1.648 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.753 4.368 3.838 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.399 5.995 3.764 1.00 0.00 H new ATOM 0 HG SER A 5 -12.676 4.604 5.121 1.00 0.00 H new ATOM 74 N ILE A 6 -10.545 6.275 0.425 1.00 0.00 N ATOM 75 CA ILE A 6 -9.410 6.672 -0.402 1.00 0.00 C ATOM 76 C ILE A 6 -8.486 7.616 0.368 1.00 0.00 C ATOM 77 O ILE A 6 -8.581 8.843 0.267 1.00 0.00 O ATOM 78 CB ILE A 6 -9.858 7.332 -1.732 1.00 0.00 C ATOM 79 CG1 ILE A 6 -10.832 6.417 -2.489 1.00 0.00 C ATOM 80 CG2 ILE A 6 -8.646 7.638 -2.607 1.00 0.00 C ATOM 81 CD1 ILE A 6 -11.359 7.020 -3.774 1.00 0.00 C ATOM 0 H ILE A 6 -11.387 6.833 0.284 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.865 5.762 -0.653 1.00 0.00 H new ATOM 0 HB ILE A 6 -10.369 8.265 -1.495 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -10.330 5.477 -2.718 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -11.673 6.179 -1.838 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -8.976 8.101 -3.537 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -7.979 8.320 -2.079 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -8.116 6.712 -2.831 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -12.040 6.317 -4.253 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -11.890 7.945 -3.551 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -10.526 7.233 -4.444 1.00 0.00 H new ATOM 93 N ALA A 7 -7.616 7.019 1.160 1.00 0.00 N ATOM 94 CA ALA A 7 -6.631 7.742 1.953 1.00 0.00 C ATOM 95 C ALA A 7 -5.312 7.843 1.193 1.00 0.00 C ATOM 96 O ALA A 7 -5.109 7.137 0.207 1.00 0.00 O ATOM 97 CB ALA A 7 -6.434 7.051 3.290 1.00 0.00 C ATOM 0 H ALA A 7 -7.570 6.007 1.275 1.00 0.00 H new ATOM 0 HA ALA A 7 -6.994 8.753 2.138 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.696 7.598 3.877 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -7.381 7.026 3.830 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.084 6.032 3.125 1.00 0.00 H new ATOM 103 N CYS A 8 -4.438 8.752 1.600 1.00 0.00 N ATOM 104 CA CYS A 8 -3.144 8.874 0.951 1.00 0.00 C ATOM 105 C CYS A 8 -1.999 8.694 1.943 1.00 0.00 C ATOM 106 O CYS A 8 -2.027 9.216 3.060 1.00 0.00 O ATOM 107 CB CYS A 8 -3.020 10.213 0.224 1.00 0.00 C ATOM 108 SG CYS A 8 -1.368 10.547 -0.483 1.00 0.00 S ATOM 0 H CYS A 8 -4.599 9.407 2.366 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.074 8.074 0.214 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.757 10.245 -0.578 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.271 11.014 0.920 1.00 0.00 H new ATOM 113 N MET A 9 -1.006 7.933 1.514 1.00 0.00 N ATOM 114 CA MET A 9 0.194 7.679 2.290 1.00 0.00 C ATOM 115 C MET A 9 1.379 7.611 1.345 1.00 0.00 C ATOM 116 O MET A 9 1.203 7.476 0.132 1.00 0.00 O ATOM 117 CB MET A 9 0.069 6.371 3.077 1.00 0.00 C ATOM 118 CG MET A 9 0.083 5.119 2.220 1.00 0.00 C ATOM 119 SD MET A 9 0.249 3.626 3.213 1.00 0.00 S ATOM 120 CE MET A 9 -0.986 3.930 4.471 1.00 0.00 C ATOM 0 H MET A 9 -1.012 7.469 0.606 1.00 0.00 H new ATOM 0 HA MET A 9 0.336 8.487 3.008 1.00 0.00 H new ATOM 0 HB2 MET A 9 0.887 6.314 3.795 1.00 0.00 H new ATOM 0 HB3 MET A 9 -0.858 6.394 3.650 1.00 0.00 H new ATOM 0 HG2 MET A 9 -0.837 5.067 1.638 1.00 0.00 H new ATOM 0 HG3 MET A 9 0.907 5.175 1.509 1.00 0.00 H new ATOM 0 HE1 MET A 9 -1.367 2.979 4.844 1.00 0.00 H new ATOM 0 HE2 MET A 9 -0.538 4.489 5.293 1.00 0.00 H new ATOM 0 HE3 MET A 9 -1.806 4.508 4.044 1.00 0.00 H new ATOM 130 N GLN A 10 2.575 7.704 1.896 1.00 0.00 N ATOM 131 CA GLN A 10 3.778 7.716 1.087 1.00 0.00 C ATOM 132 C GLN A 10 4.438 6.341 1.069 1.00 0.00 C ATOM 133 O GLN A 10 4.030 5.432 1.797 1.00 0.00 O ATOM 134 CB GLN A 10 4.756 8.770 1.611 1.00 0.00 C ATOM 135 CG GLN A 10 4.161 10.173 1.662 1.00 0.00 C ATOM 136 CD GLN A 10 3.686 10.673 0.306 1.00 0.00 C ATOM 137 OE1 GLN A 10 4.373 10.282 -0.757 1.00 0.00 O flip ATOM 138 NE2 GLN A 10 2.717 11.427 0.220 1.00 0.00 N flip ATOM 0 H GLN A 10 2.739 7.772 2.900 1.00 0.00 H new ATOM 0 HA GLN A 10 3.500 7.970 0.064 1.00 0.00 H new ATOM 0 HB2 GLN A 10 5.084 8.486 2.611 1.00 0.00 H new ATOM 0 HB3 GLN A 10 5.642 8.781 0.976 1.00 0.00 H new ATOM 0 HG2 GLN A 10 3.323 10.180 2.358 1.00 0.00 H new ATOM 0 HG3 GLN A 10 4.908 10.863 2.055 1.00 0.00 H new ATOM 0 HE21 GLN A 10 2.212 11.707 1.061 1.00 0.00 H new ATOM 0 HE22 GLN A 10 2.419 11.772 -0.692 1.00 0.00 H new ATOM 147 N LYS A 11 5.460 6.208 0.237 1.00 0.00 N ATOM 148 CA LYS A 11 6.165 4.948 0.053 1.00 0.00 C ATOM 149 C LYS A 11 6.756 4.449 1.366 1.00 0.00 C ATOM 150 O LYS A 11 7.393 5.204 2.101 1.00 0.00 O ATOM 151 CB LYS A 11 7.279 5.130 -0.978 1.00 0.00 C ATOM 152 CG LYS A 11 7.999 3.837 -1.339 1.00 0.00 C ATOM 153 CD LYS A 11 9.208 4.093 -2.235 1.00 0.00 C ATOM 154 CE LYS A 11 8.817 4.766 -3.549 1.00 0.00 C ATOM 155 NZ LYS A 11 7.834 3.959 -4.316 1.00 0.00 N ATOM 0 H LYS A 11 5.825 6.973 -0.331 1.00 0.00 H new ATOM 0 HA LYS A 11 5.450 4.205 -0.301 1.00 0.00 H new ATOM 0 HB2 LYS A 11 6.856 5.564 -1.884 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.006 5.844 -0.591 1.00 0.00 H new ATOM 0 HG2 LYS A 11 8.322 3.334 -0.427 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.307 3.165 -1.846 1.00 0.00 H new ATOM 0 HD2 LYS A 11 9.924 4.721 -1.706 1.00 0.00 H new ATOM 0 HD3 LYS A 11 9.708 3.148 -2.447 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.395 5.749 -3.341 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.709 4.923 -4.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.774 4.319 -5.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.139 2.965 -4.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.900 4.027 -3.863 1.00 0.00 H new ATOM 169 N GLY A 12 6.529 3.178 1.663 1.00 0.00 N ATOM 170 CA GLY A 12 7.118 2.575 2.843 1.00 0.00 C ATOM 171 C GLY A 12 6.180 2.556 4.032 1.00 0.00 C ATOM 172 O GLY A 12 6.514 2.014 5.087 1.00 0.00 O ATOM 0 H GLY A 12 5.946 2.552 1.107 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.420 1.554 2.610 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.022 3.122 3.110 1.00 0.00 H new ATOM 176 N LEU A 13 5.011 3.155 3.874 1.00 0.00 N ATOM 177 CA LEU A 13 4.011 3.146 4.924 1.00 0.00 C ATOM 178 C LEU A 13 3.093 1.947 4.741 1.00 0.00 C ATOM 179 O LEU A 13 2.895 1.487 3.622 1.00 0.00 O ATOM 180 CB LEU A 13 3.204 4.449 4.912 1.00 0.00 C ATOM 181 CG LEU A 13 3.825 5.627 5.670 1.00 0.00 C ATOM 182 CD1 LEU A 13 5.198 5.988 5.122 1.00 0.00 C ATOM 183 CD2 LEU A 13 2.902 6.826 5.609 1.00 0.00 C ATOM 0 H LEU A 13 4.733 3.653 3.028 1.00 0.00 H new ATOM 0 HA LEU A 13 4.510 3.069 5.890 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.050 4.749 3.875 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.220 4.248 5.335 1.00 0.00 H new ATOM 0 HG LEU A 13 3.956 5.325 6.709 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.605 6.828 5.685 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.864 5.130 5.216 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.109 6.265 4.072 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.351 7.659 6.150 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.745 7.112 4.569 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.945 6.572 6.064 1.00 0.00 H new ATOM 195 N PRO A 14 2.538 1.410 5.835 1.00 0.00 N ATOM 196 CA PRO A 14 1.676 0.233 5.786 1.00 0.00 C ATOM 197 C PRO A 14 0.267 0.586 5.337 1.00 0.00 C ATOM 198 O PRO A 14 -0.432 1.340 6.012 1.00 0.00 O ATOM 199 CB PRO A 14 1.657 -0.271 7.239 1.00 0.00 C ATOM 200 CG PRO A 14 2.541 0.653 8.015 1.00 0.00 C ATOM 201 CD PRO A 14 2.686 1.904 7.197 1.00 0.00 C ATOM 0 HA PRO A 14 2.039 -0.508 5.074 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.643 -0.266 7.639 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.019 -1.297 7.299 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.106 0.876 8.989 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.513 0.195 8.197 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.923 2.642 7.446 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.654 2.381 7.353 1.00 0.00 H new ATOM 209 N CYS A 15 -0.159 0.016 4.222 1.00 0.00 N ATOM 210 CA CYS A 15 -1.478 0.297 3.688 1.00 0.00 C ATOM 211 C CYS A 15 -2.344 -0.941 3.838 1.00 0.00 C ATOM 212 O CYS A 15 -1.865 -2.057 3.660 1.00 0.00 O ATOM 213 CB CYS A 15 -1.380 0.739 2.224 1.00 0.00 C ATOM 214 SG CYS A 15 -1.026 -0.596 1.040 1.00 0.00 S ATOM 0 H CYS A 15 0.390 -0.643 3.671 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.936 1.116 4.243 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.318 1.216 1.941 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.600 1.495 2.140 1.00 0.00 H new ATOM 219 N MET A 16 -3.606 -0.759 4.196 1.00 0.00 N ATOM 220 CA MET A 16 -4.452 -1.904 4.526 1.00 0.00 C ATOM 221 C MET A 16 -5.521 -2.146 3.473 1.00 0.00 C ATOM 222 O MET A 16 -6.137 -3.210 3.436 1.00 0.00 O ATOM 223 CB MET A 16 -5.094 -1.724 5.908 1.00 0.00 C ATOM 224 CG MET A 16 -4.069 -1.509 7.008 1.00 0.00 C ATOM 225 SD MET A 16 -2.907 -2.882 7.138 1.00 0.00 S ATOM 226 CE MET A 16 -1.549 -2.090 7.993 1.00 0.00 C ATOM 0 H MET A 16 -4.063 0.150 4.266 1.00 0.00 H new ATOM 0 HA MET A 16 -3.808 -2.783 4.547 1.00 0.00 H new ATOM 0 HB2 MET A 16 -5.774 -0.873 5.880 1.00 0.00 H new ATOM 0 HB3 MET A 16 -5.694 -2.604 6.143 1.00 0.00 H new ATOM 0 HG2 MET A 16 -3.519 -0.588 6.815 1.00 0.00 H new ATOM 0 HG3 MET A 16 -4.583 -1.379 7.960 1.00 0.00 H new ATOM 0 HE1 MET A 16 -0.639 -2.188 7.400 1.00 0.00 H new ATOM 0 HE2 MET A 16 -1.776 -1.034 8.137 1.00 0.00 H new ATOM 0 HE3 MET A 16 -1.403 -2.566 8.963 1.00 0.00 H new ATOM 236 N GLU A 17 -5.732 -1.171 2.612 1.00 0.00 N ATOM 237 CA GLU A 17 -6.711 -1.313 1.550 1.00 0.00 C ATOM 238 C GLU A 17 -6.184 -0.700 0.263 1.00 0.00 C ATOM 239 O GLU A 17 -5.389 0.225 0.312 1.00 0.00 O ATOM 240 CB GLU A 17 -8.054 -0.687 1.949 1.00 0.00 C ATOM 241 CG GLU A 17 -8.014 0.814 2.160 1.00 0.00 C ATOM 242 CD GLU A 17 -9.321 1.357 2.686 1.00 0.00 C ATOM 243 OE1 GLU A 17 -10.318 1.341 1.936 1.00 0.00 O ATOM 244 OE2 GLU A 17 -9.361 1.777 3.862 1.00 0.00 O ATOM 0 H GLU A 17 -5.243 -0.276 2.625 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.882 -2.376 1.381 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.789 -0.912 1.176 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -8.402 -1.160 2.867 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.215 1.059 2.859 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.773 1.304 1.217 1.00 0.00 H new ATOM 251 N HIS A 18 -6.620 -1.231 -0.872 1.00 0.00 N ATOM 252 CA HIS A 18 -6.107 -0.827 -2.188 1.00 0.00 C ATOM 253 C HIS A 18 -6.010 0.698 -2.330 1.00 0.00 C ATOM 254 O HIS A 18 -5.003 1.229 -2.800 1.00 0.00 O ATOM 255 CB HIS A 18 -7.027 -1.402 -3.268 1.00 0.00 C ATOM 256 CG HIS A 18 -6.514 -1.271 -4.668 1.00 0.00 C ATOM 257 ND1 HIS A 18 -5.451 -1.996 -5.156 1.00 0.00 N ATOM 258 CD2 HIS A 18 -6.950 -0.510 -5.693 1.00 0.00 C ATOM 259 CE1 HIS A 18 -5.253 -1.683 -6.421 1.00 0.00 C ATOM 260 NE2 HIS A 18 -6.152 -0.784 -6.773 1.00 0.00 N ATOM 0 H HIS A 18 -7.339 -1.954 -0.913 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.096 -1.218 -2.299 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.197 -2.458 -3.056 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -7.995 -0.904 -3.203 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -7.775 0.186 -5.667 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -4.485 -2.093 -7.061 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -6.239 -0.362 -7.698 1.00 0.00 H new ATOM 269 N VAL A 19 -7.054 1.384 -1.898 1.00 0.00 N ATOM 270 CA VAL A 19 -7.156 2.831 -2.048 1.00 0.00 C ATOM 271 C VAL A 19 -6.514 3.599 -0.887 1.00 0.00 C ATOM 272 O VAL A 19 -6.561 4.825 -0.854 1.00 0.00 O ATOM 273 CB VAL A 19 -8.620 3.264 -2.210 1.00 0.00 C ATOM 274 CG1 VAL A 19 -9.208 2.676 -3.483 1.00 0.00 C ATOM 275 CG2 VAL A 19 -9.436 2.858 -0.998 1.00 0.00 C ATOM 0 H VAL A 19 -7.856 0.957 -1.434 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.600 3.081 -2.951 1.00 0.00 H new ATOM 0 HB VAL A 19 -8.653 4.351 -2.288 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -10.246 2.992 -3.584 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -8.637 3.026 -4.343 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -9.163 1.588 -3.436 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -10.470 3.174 -1.133 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -9.400 1.775 -0.881 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -9.025 3.333 -0.107 1.00 0.00 H new ATOM 285 N ASP A 20 -5.942 2.872 0.073 1.00 0.00 N ATOM 286 CA ASP A 20 -5.290 3.491 1.239 1.00 0.00 C ATOM 287 C ASP A 20 -4.059 4.271 0.788 1.00 0.00 C ATOM 288 O ASP A 20 -3.556 5.151 1.490 1.00 0.00 O ATOM 289 CB ASP A 20 -4.886 2.418 2.255 1.00 0.00 C ATOM 290 CG ASP A 20 -4.717 2.941 3.669 1.00 0.00 C ATOM 291 OD1 ASP A 20 -5.254 4.022 3.988 1.00 0.00 O ATOM 292 OD2 ASP A 20 -4.073 2.246 4.487 1.00 0.00 O ATOM 0 H ASP A 20 -5.914 1.852 0.071 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.994 4.174 1.715 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.641 1.631 2.257 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.950 1.961 1.933 1.00 0.00 H new ATOM 297 N CYS A 21 -3.565 3.906 -0.384 1.00 0.00 N ATOM 298 CA CYS A 21 -2.520 4.658 -1.055 1.00 0.00 C ATOM 299 C CYS A 21 -3.131 5.543 -2.133 1.00 0.00 C ATOM 300 O CYS A 21 -3.970 5.096 -2.911 1.00 0.00 O ATOM 301 CB CYS A 21 -1.495 3.713 -1.684 1.00 0.00 C ATOM 302 SG CYS A 21 -0.397 2.901 -0.490 1.00 0.00 S ATOM 0 H CYS A 21 -3.878 3.081 -0.896 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.014 5.281 -0.317 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.024 2.948 -2.252 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.888 4.275 -2.394 1.00 0.00 H new ATOM 307 N CYS A 22 -2.686 6.795 -2.187 1.00 0.00 N ATOM 308 CA CYS A 22 -3.158 7.749 -3.185 1.00 0.00 C ATOM 309 C CYS A 22 -2.782 7.290 -4.589 1.00 0.00 C ATOM 310 O CYS A 22 -3.443 7.625 -5.568 1.00 0.00 O ATOM 311 CB CYS A 22 -2.548 9.119 -2.904 1.00 0.00 C ATOM 312 SG CYS A 22 -1.078 9.049 -1.826 1.00 0.00 S ATOM 0 H CYS A 22 -1.992 7.175 -1.544 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.245 7.813 -3.126 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.274 9.588 -3.849 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.301 9.755 -2.439 1.00 0.00 H new ATOM 317 N HIS A 23 -1.701 6.525 -4.672 1.00 0.00 N ATOM 318 CA HIS A 23 -1.241 5.977 -5.940 1.00 0.00 C ATOM 319 C HIS A 23 -1.989 4.683 -6.272 1.00 0.00 C ATOM 320 O HIS A 23 -1.781 4.088 -7.325 1.00 0.00 O ATOM 321 CB HIS A 23 0.275 5.748 -5.905 1.00 0.00 C ATOM 322 CG HIS A 23 1.056 6.975 -5.517 1.00 0.00 C ATOM 323 ND1 HIS A 23 2.160 6.941 -4.693 1.00 0.00 N ATOM 324 CD2 HIS A 23 0.876 8.282 -5.835 1.00 0.00 C ATOM 325 CE1 HIS A 23 2.623 8.164 -4.522 1.00 0.00 C ATOM 326 NE2 HIS A 23 1.861 8.994 -5.203 1.00 0.00 N ATOM 0 H HIS A 23 -1.124 6.269 -3.871 1.00 0.00 H new ATOM 0 HA HIS A 23 -1.456 6.698 -6.729 1.00 0.00 H new ATOM 0 HB2 HIS A 23 0.498 4.947 -5.200 1.00 0.00 H new ATOM 0 HB3 HIS A 23 0.607 5.411 -6.887 1.00 0.00 H new ATOM 0 HD1 HIS A 23 2.558 6.098 -4.279 1.00 0.00 H new ATOM 0 HD2 HIS A 23 0.100 8.686 -6.469 1.00 0.00 H new ATOM 0 HE1 HIS A 23 3.481 8.438 -3.925 1.00 0.00 H new ATOM 335 N GLY A 24 -2.852 4.255 -5.351 1.00 0.00 N ATOM 336 CA GLY A 24 -3.805 3.191 -5.624 1.00 0.00 C ATOM 337 C GLY A 24 -3.215 1.797 -5.767 1.00 0.00 C ATOM 338 O GLY A 24 -3.848 0.935 -6.364 1.00 0.00 O ATOM 0 H GLY A 24 -2.907 4.634 -4.406 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.541 3.173 -4.821 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.340 3.435 -6.542 1.00 0.00 H new ATOM 342 N VAL A 25 -2.021 1.549 -5.248 1.00 0.00 N ATOM 343 CA VAL A 25 -1.449 0.209 -5.335 1.00 0.00 C ATOM 344 C VAL A 25 -1.003 -0.316 -3.972 1.00 0.00 C ATOM 345 O VAL A 25 -0.029 0.178 -3.398 1.00 0.00 O ATOM 346 CB VAL A 25 -0.254 0.164 -6.298 1.00 0.00 C ATOM 347 CG1 VAL A 25 0.233 -1.263 -6.457 1.00 0.00 C ATOM 348 CG2 VAL A 25 -0.625 0.760 -7.644 1.00 0.00 C ATOM 0 H VAL A 25 -1.439 2.239 -4.772 1.00 0.00 H new ATOM 0 HA VAL A 25 -2.245 -0.431 -5.716 1.00 0.00 H new ATOM 0 HB VAL A 25 0.554 0.762 -5.878 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.081 -1.284 -7.142 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.541 -1.653 -5.487 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.572 -1.880 -6.857 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.236 0.718 -8.310 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.448 0.193 -8.079 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.930 1.798 -7.511 1.00 0.00 H new ATOM 358 N CYS A 26 -1.724 -1.302 -3.455 1.00 0.00 N ATOM 359 CA CYS A 26 -1.319 -1.990 -2.234 1.00 0.00 C ATOM 360 C CYS A 26 -0.831 -3.403 -2.524 1.00 0.00 C ATOM 361 O CYS A 26 -1.555 -4.212 -3.104 1.00 0.00 O ATOM 362 CB CYS A 26 -2.456 -2.014 -1.218 1.00 0.00 C ATOM 363 SG CYS A 26 -2.588 -0.481 -0.255 1.00 0.00 S ATOM 0 H CYS A 26 -2.594 -1.645 -3.862 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.487 -1.431 -1.806 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.397 -2.190 -1.740 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.308 -2.852 -0.537 1.00 0.00 H new ATOM 368 N ASP A 27 0.393 -3.698 -2.114 1.00 0.00 N ATOM 369 CA ASP A 27 0.973 -5.024 -2.308 1.00 0.00 C ATOM 370 C ASP A 27 1.930 -5.324 -1.168 1.00 0.00 C ATOM 371 O ASP A 27 2.791 -4.489 -0.872 1.00 0.00 O ATOM 372 CB ASP A 27 1.735 -5.075 -3.633 1.00 0.00 C ATOM 373 CG ASP A 27 2.156 -6.481 -4.018 1.00 0.00 C ATOM 374 OD1 ASP A 27 3.086 -7.029 -3.388 1.00 0.00 O ATOM 375 OD2 ASP A 27 1.562 -7.044 -4.960 1.00 0.00 O ATOM 0 H ASP A 27 1.009 -3.036 -1.642 1.00 0.00 H new ATOM 0 HA ASP A 27 0.173 -5.764 -2.327 1.00 0.00 H new ATOM 0 HB2 ASP A 27 1.109 -4.660 -4.423 1.00 0.00 H new ATOM 0 HB3 ASP A 27 2.620 -4.443 -3.562 1.00 0.00 H new ATOM 380 N SER A 28 1.784 -6.491 -0.523 1.00 0.00 N ATOM 381 CA SER A 28 2.671 -6.851 0.579 1.00 0.00 C ATOM 382 C SER A 28 2.569 -5.775 1.648 1.00 0.00 C ATOM 383 O SER A 28 3.550 -5.077 1.921 1.00 0.00 O ATOM 384 CB SER A 28 4.107 -7.002 0.077 1.00 0.00 C ATOM 385 OG SER A 28 4.157 -7.850 -1.060 1.00 0.00 O ATOM 0 H SER A 28 1.072 -7.187 -0.744 1.00 0.00 H new ATOM 0 HA SER A 28 2.375 -7.810 1.005 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.513 -6.023 -0.176 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.733 -7.412 0.870 1.00 0.00 H new ATOM 0 HG SER A 28 3.711 -7.412 -1.815 1.00 0.00 H new ATOM 391 N LEU A 29 1.397 -5.703 2.294 1.00 0.00 N ATOM 392 CA LEU A 29 0.781 -4.436 2.693 1.00 0.00 C ATOM 393 C LEU A 29 1.770 -3.422 3.242 1.00 0.00 C ATOM 394 O LEU A 29 2.019 -3.306 4.443 1.00 0.00 O ATOM 395 CB LEU A 29 -0.303 -4.694 3.744 1.00 0.00 C ATOM 396 CG LEU A 29 -1.522 -5.482 3.260 1.00 0.00 C ATOM 397 CD1 LEU A 29 -2.553 -5.597 4.367 1.00 0.00 C ATOM 398 CD2 LEU A 29 -2.135 -4.828 2.035 1.00 0.00 C ATOM 0 H LEU A 29 0.851 -6.524 2.554 1.00 0.00 H new ATOM 0 HA LEU A 29 0.355 -4.007 1.786 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.147 -5.232 4.578 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.644 -3.734 4.131 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.192 -6.484 2.985 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.413 -6.160 4.006 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.114 -6.113 5.221 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -2.873 -4.600 4.671 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.000 -5.405 1.709 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.448 -3.814 2.282 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.398 -4.795 1.233 1.00 0.00 H new ATOM 410 N PHE A 30 2.296 -2.689 2.273 1.00 0.00 N ATOM 411 CA PHE A 30 3.009 -1.446 2.424 1.00 0.00 C ATOM 412 C PHE A 30 2.767 -0.703 1.125 1.00 0.00 C ATOM 413 O PHE A 30 2.547 -1.348 0.097 1.00 0.00 O ATOM 414 CB PHE A 30 4.511 -1.660 2.647 1.00 0.00 C ATOM 415 CG PHE A 30 4.876 -2.055 4.047 1.00 0.00 C ATOM 416 CD1 PHE A 30 4.943 -1.103 5.052 1.00 0.00 C ATOM 417 CD2 PHE A 30 5.159 -3.373 4.357 1.00 0.00 C ATOM 418 CE1 PHE A 30 5.286 -1.459 6.339 1.00 0.00 C ATOM 419 CE2 PHE A 30 5.501 -3.737 5.645 1.00 0.00 C ATOM 420 CZ PHE A 30 5.564 -2.778 6.638 1.00 0.00 C ATOM 0 H PHE A 30 2.227 -2.973 1.296 1.00 0.00 H new ATOM 0 HA PHE A 30 2.661 -0.897 3.299 1.00 0.00 H new ATOM 0 HB2 PHE A 30 4.862 -2.431 1.961 1.00 0.00 H new ATOM 0 HB3 PHE A 30 5.039 -0.741 2.392 1.00 0.00 H new ATOM 0 HD1 PHE A 30 4.724 -0.070 4.824 1.00 0.00 H new ATOM 0 HD2 PHE A 30 5.112 -4.126 3.584 1.00 0.00 H new ATOM 0 HE1 PHE A 30 5.337 -0.707 7.112 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.719 -4.769 5.876 1.00 0.00 H new ATOM 0 HZ PHE A 30 5.830 -3.060 7.646 1.00 0.00 H new ATOM 430 N CYS A 31 2.763 0.614 1.157 1.00 0.00 N ATOM 431 CA CYS A 31 2.480 1.390 -0.039 1.00 0.00 C ATOM 432 C CYS A 31 3.482 1.043 -1.137 1.00 0.00 C ATOM 433 O CYS A 31 4.664 1.380 -1.048 1.00 0.00 O ATOM 434 CB CYS A 31 2.512 2.885 0.266 1.00 0.00 C ATOM 435 SG CYS A 31 1.377 3.850 -0.772 1.00 0.00 S ATOM 0 H CYS A 31 2.951 1.169 1.992 1.00 0.00 H new ATOM 0 HA CYS A 31 1.478 1.139 -0.388 1.00 0.00 H new ATOM 0 HB2 CYS A 31 2.257 3.041 1.314 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.527 3.256 0.126 1.00 0.00 H new ATOM 440 N LEU A 32 2.988 0.345 -2.159 1.00 0.00 N ATOM 441 CA LEU A 32 3.831 -0.227 -3.200 1.00 0.00 C ATOM 442 C LEU A 32 4.500 0.872 -4.023 1.00 0.00 C ATOM 443 O LEU A 32 5.670 0.762 -4.394 1.00 0.00 O ATOM 444 CB LEU A 32 2.973 -1.151 -4.080 1.00 0.00 C ATOM 445 CG LEU A 32 3.718 -2.081 -5.046 1.00 0.00 C ATOM 446 CD1 LEU A 32 4.118 -1.342 -6.303 1.00 0.00 C ATOM 447 CD2 LEU A 32 4.940 -2.694 -4.377 1.00 0.00 C ATOM 0 H LEU A 32 1.993 0.162 -2.286 1.00 0.00 H new ATOM 0 HA LEU A 32 4.631 -0.812 -2.746 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.357 -1.767 -3.425 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.295 -0.529 -4.664 1.00 0.00 H new ATOM 0 HG LEU A 32 3.040 -2.888 -5.323 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.645 -2.022 -6.973 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.226 -0.961 -6.801 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.772 -0.510 -6.043 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.451 -3.349 -5.083 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.618 -1.901 -4.062 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.627 -3.271 -3.507 1.00 0.00 H new ATOM 459 N TYR A 33 3.754 1.926 -4.299 1.00 0.00 N ATOM 460 CA TYR A 33 4.295 3.080 -4.994 1.00 0.00 C ATOM 461 C TYR A 33 4.314 4.277 -4.063 1.00 0.00 C ATOM 462 O TYR A 33 5.408 4.650 -3.597 1.00 0.00 O ATOM 463 CB TYR A 33 3.487 3.408 -6.252 1.00 0.00 C ATOM 464 CG TYR A 33 3.754 2.472 -7.402 1.00 0.00 C ATOM 465 CD1 TYR A 33 4.938 2.551 -8.119 1.00 0.00 C ATOM 466 CD2 TYR A 33 2.826 1.514 -7.770 1.00 0.00 C ATOM 467 CE1 TYR A 33 5.188 1.698 -9.172 1.00 0.00 C ATOM 468 CE2 TYR A 33 3.065 0.656 -8.823 1.00 0.00 C ATOM 469 CZ TYR A 33 4.249 0.751 -9.521 1.00 0.00 C ATOM 470 OH TYR A 33 4.502 -0.108 -10.567 1.00 0.00 O ATOM 471 OXT TYR A 33 3.231 4.825 -3.789 1.00 0.00 O ATOM 0 H TYR A 33 2.768 2.007 -4.051 1.00 0.00 H new ATOM 0 HA TYR A 33 5.312 2.841 -5.304 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.425 3.378 -6.009 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.714 4.427 -6.564 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.675 3.292 -7.848 1.00 0.00 H new ATOM 0 HD2 TYR A 33 1.898 1.437 -7.223 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.115 1.771 -9.721 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.329 -0.085 -9.098 1.00 0.00 H new ATOM 0 HH TYR A 33 3.741 -0.715 -10.683 1.00 0.00 H new TER 481 TYR A 33