USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 329 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 23 TYR OH : rot 30:sc= -0.997 USER MOD Set 1.2: A 32 TYR OH : rot 130:sc= -1.11 USER MOD Single : A 1 CYS N :NH3+ -142:sc= 0.802 (180deg=0.195) USER MOD Single : A 5 HIS : no HD1:sc= -2 X(o=-2,f=-2.3!) USER MOD Single : A 7 SER OG : rot 47:sc= 0.181 USER MOD Single : A 11 GLN : amide:sc=-0.00225 X(o=-0.0023,f=-0.0036) USER MOD Single : A 12 GLN : amide:sc= -6.44! C(o=-6.4!,f=-12!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -1.39 K(o=-1.4,f=-2.7!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 42:sc= 0.462 USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN :FLIP amide:sc= -0.297 F(o=-1.4,f=-0.3) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -12.483 -3.424 3.766 1.00 0.00 N ATOM 2 CA CYS A 1 -11.019 -3.240 3.585 1.00 0.00 C ATOM 3 C CYS A 1 -10.681 -2.881 2.140 1.00 0.00 C ATOM 4 O CYS A 1 -11.574 -2.695 1.312 1.00 0.00 O ATOM 5 CB CYS A 1 -10.305 -4.532 3.995 1.00 0.00 C ATOM 6 SG CYS A 1 -11.130 -6.057 3.435 1.00 0.00 S ATOM 0 H1 CYS A 1 -12.770 -3.038 4.688 1.00 0.00 H new ATOM 0 H2 CYS A 1 -12.992 -2.925 3.009 1.00 0.00 H new ATOM 0 H3 CYS A 1 -12.713 -4.438 3.728 1.00 0.00 H new ATOM 0 HA CYS A 1 -10.684 -2.415 4.213 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -9.291 -4.515 3.596 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -10.220 -4.557 5.081 1.00 0.00 H new ATOM 11 N VAL A 2 -9.389 -2.776 1.846 1.00 0.00 N ATOM 12 CA VAL A 2 -8.933 -2.430 0.502 1.00 0.00 C ATOM 13 C VAL A 2 -8.583 -3.670 -0.301 1.00 0.00 C ATOM 14 O VAL A 2 -8.449 -4.763 0.246 1.00 0.00 O ATOM 15 CB VAL A 2 -7.706 -1.494 0.541 1.00 0.00 C ATOM 16 CG1 VAL A 2 -7.596 -0.701 -0.752 1.00 0.00 C ATOM 17 CG2 VAL A 2 -7.776 -0.559 1.740 1.00 0.00 C ATOM 0 H VAL A 2 -8.638 -2.925 2.520 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.761 -1.911 0.019 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.812 -2.110 0.643 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.725 -0.047 -0.705 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.489 -1.388 -1.592 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.495 -0.099 -0.887 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -6.901 0.091 1.746 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.679 0.049 1.675 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.799 -1.146 2.658 1.00 0.00 H new ATOM 27 N ARG A 3 -8.440 -3.496 -1.609 1.00 0.00 N ATOM 28 CA ARG A 3 -8.114 -4.607 -2.483 1.00 0.00 C ATOM 29 C ARG A 3 -6.631 -4.948 -2.397 1.00 0.00 C ATOM 30 O ARG A 3 -5.930 -4.471 -1.508 1.00 0.00 O ATOM 31 CB ARG A 3 -8.498 -4.281 -3.928 1.00 0.00 C ATOM 32 CG ARG A 3 -9.876 -3.653 -4.064 1.00 0.00 C ATOM 33 CD ARG A 3 -10.174 -3.266 -5.502 1.00 0.00 C ATOM 34 NE ARG A 3 -11.563 -3.533 -5.865 1.00 0.00 N ATOM 35 CZ ARG A 3 -12.095 -3.224 -7.046 1.00 0.00 C ATOM 36 NH1 ARG A 3 -11.358 -2.634 -7.978 1.00 0.00 N ATOM 37 NH2 ARG A 3 -13.367 -3.503 -7.293 1.00 0.00 N ATOM 0 H ARG A 3 -8.545 -2.599 -2.083 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.686 -5.475 -2.155 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.756 -3.603 -4.348 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.465 -5.196 -4.519 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -10.632 -4.354 -3.711 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -9.938 -2.770 -3.428 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.960 -2.207 -5.644 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -9.512 -3.817 -6.170 1.00 0.00 H new ATOM 0 HE ARG A 3 -12.162 -3.983 -5.173 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -10.379 -2.415 -7.791 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -11.770 -2.399 -8.881 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -13.938 -3.954 -6.579 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -13.775 -3.266 -8.198 1.00 0.00 H new ATOM 51 N LEU A 4 -6.158 -5.778 -3.320 1.00 0.00 N ATOM 52 CA LEU A 4 -4.763 -6.187 -3.337 1.00 0.00 C ATOM 53 C LEU A 4 -3.849 -5.025 -3.703 1.00 0.00 C ATOM 54 O LEU A 4 -2.729 -4.922 -3.201 1.00 0.00 O ATOM 55 CB LEU A 4 -4.568 -7.327 -4.331 1.00 0.00 C ATOM 56 CG LEU A 4 -3.158 -7.906 -4.356 1.00 0.00 C ATOM 57 CD1 LEU A 4 -3.070 -9.140 -3.470 1.00 0.00 C ATOM 58 CD2 LEU A 4 -2.734 -8.232 -5.780 1.00 0.00 C ATOM 0 H LEU A 4 -6.724 -6.180 -4.067 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.499 -6.525 -2.335 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.271 -8.125 -4.093 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.819 -6.969 -5.330 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.473 -7.155 -3.963 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.056 -9.539 -3.501 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.323 -8.870 -2.445 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.768 -9.896 -3.829 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.725 -8.644 -5.774 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.422 -8.963 -6.206 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.751 -7.323 -6.382 1.00 0.00 H new ATOM 70 N HIS A 5 -4.332 -4.153 -4.576 1.00 0.00 N ATOM 71 CA HIS A 5 -3.562 -3.002 -5.006 1.00 0.00 C ATOM 72 C HIS A 5 -4.473 -1.876 -5.478 1.00 0.00 C ATOM 73 O HIS A 5 -4.555 -1.585 -6.672 1.00 0.00 O ATOM 74 CB HIS A 5 -2.583 -3.393 -6.116 1.00 0.00 C ATOM 75 CG HIS A 5 -3.150 -4.364 -7.105 1.00 0.00 C ATOM 76 ND1 HIS A 5 -2.405 -5.367 -7.689 1.00 0.00 N ATOM 77 CD2 HIS A 5 -4.400 -4.484 -7.612 1.00 0.00 C ATOM 78 CE1 HIS A 5 -3.169 -6.060 -8.512 1.00 0.00 C ATOM 79 NE2 HIS A 5 -4.386 -5.546 -8.484 1.00 0.00 N ATOM 0 H HIS A 5 -5.257 -4.224 -5.000 1.00 0.00 H new ATOM 0 HA HIS A 5 -2.994 -2.642 -4.149 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -2.268 -2.493 -6.644 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -1.691 -3.827 -5.665 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -5.250 -3.861 -7.375 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -2.853 -6.904 -9.107 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -5.185 -5.883 -9.022 1.00 0.00 H new ATOM 88 N GLU A 6 -5.155 -1.243 -4.530 1.00 0.00 N ATOM 89 CA GLU A 6 -6.059 -0.144 -4.842 1.00 0.00 C ATOM 90 C GLU A 6 -5.952 0.959 -3.793 1.00 0.00 C ATOM 91 O GLU A 6 -5.406 0.748 -2.708 1.00 0.00 O ATOM 92 CB GLU A 6 -7.502 -0.650 -4.926 1.00 0.00 C ATOM 93 CG GLU A 6 -8.252 -0.148 -6.149 1.00 0.00 C ATOM 94 CD GLU A 6 -8.059 -1.044 -7.357 1.00 0.00 C ATOM 95 OE1 GLU A 6 -7.071 -1.807 -7.378 1.00 0.00 O ATOM 96 OE2 GLU A 6 -8.897 -0.981 -8.281 1.00 0.00 O ATOM 0 H GLU A 6 -5.098 -1.473 -3.538 1.00 0.00 H new ATOM 0 HA GLU A 6 -5.772 0.269 -5.809 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -7.496 -1.740 -4.936 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -8.039 -0.342 -4.029 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -9.315 -0.080 -5.917 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -7.914 0.860 -6.390 1.00 0.00 H new ATOM 103 N SER A 7 -6.478 2.135 -4.123 1.00 0.00 N ATOM 104 CA SER A 7 -6.446 3.271 -3.211 1.00 0.00 C ATOM 105 C SER A 7 -7.586 3.185 -2.203 1.00 0.00 C ATOM 106 O SER A 7 -8.687 2.743 -2.533 1.00 0.00 O ATOM 107 CB SER A 7 -6.536 4.584 -3.991 1.00 0.00 C ATOM 108 OG SER A 7 -6.797 5.675 -3.127 1.00 0.00 O ATOM 0 H SER A 7 -6.932 2.325 -5.017 1.00 0.00 H new ATOM 0 HA SER A 7 -5.500 3.246 -2.670 1.00 0.00 H new ATOM 0 HB2 SER A 7 -5.603 4.756 -4.527 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.325 4.512 -4.739 1.00 0.00 H new ATOM 0 HG SER A 7 -6.200 5.628 -2.351 1.00 0.00 H new ATOM 114 N CYS A 8 -7.314 3.601 -0.970 1.00 0.00 N ATOM 115 CA CYS A 8 -8.322 3.561 0.086 1.00 0.00 C ATOM 116 C CYS A 8 -8.646 4.958 0.602 1.00 0.00 C ATOM 117 O CYS A 8 -9.766 5.217 1.043 1.00 0.00 O ATOM 118 CB CYS A 8 -7.840 2.679 1.238 1.00 0.00 C ATOM 119 SG CYS A 8 -6.448 3.382 2.181 1.00 0.00 S ATOM 0 H CYS A 8 -6.409 3.968 -0.677 1.00 0.00 H new ATOM 0 HA CYS A 8 -9.233 3.139 -0.338 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -8.673 2.501 1.918 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.542 1.709 0.839 1.00 0.00 H new ATOM 124 N LEU A 9 -7.655 5.846 0.546 1.00 0.00 N ATOM 125 CA LEU A 9 -7.799 7.230 1.013 1.00 0.00 C ATOM 126 C LEU A 9 -8.820 7.349 2.145 1.00 0.00 C ATOM 127 O LEU A 9 -9.619 8.286 2.179 1.00 0.00 O ATOM 128 CB LEU A 9 -8.203 8.137 -0.152 1.00 0.00 C ATOM 129 CG LEU A 9 -9.623 7.919 -0.683 1.00 0.00 C ATOM 130 CD1 LEU A 9 -10.512 9.105 -0.338 1.00 0.00 C ATOM 131 CD2 LEU A 9 -9.603 7.688 -2.187 1.00 0.00 C ATOM 0 H LEU A 9 -6.729 5.630 0.177 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.833 7.546 1.406 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.106 9.175 0.166 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.499 7.987 -0.970 1.00 0.00 H new ATOM 0 HG LEU A 9 -10.034 7.030 -0.204 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -11.517 8.931 -0.724 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.555 9.225 0.745 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -10.102 10.010 -0.787 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -10.621 7.535 -2.545 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -9.170 8.557 -2.683 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.003 6.806 -2.412 1.00 0.00 H new ATOM 143 N GLY A 10 -8.786 6.391 3.068 1.00 0.00 N ATOM 144 CA GLY A 10 -9.710 6.403 4.188 1.00 0.00 C ATOM 145 C GLY A 10 -9.010 6.312 5.534 1.00 0.00 C ATOM 146 O GLY A 10 -9.629 6.534 6.576 1.00 0.00 O ATOM 0 H GLY A 10 -8.134 5.606 3.060 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.303 7.317 4.154 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.405 5.569 4.088 1.00 0.00 H new ATOM 150 N GLN A 11 -7.717 5.992 5.520 1.00 0.00 N ATOM 151 CA GLN A 11 -6.933 5.879 6.748 1.00 0.00 C ATOM 152 C GLN A 11 -7.314 4.638 7.557 1.00 0.00 C ATOM 153 O GLN A 11 -6.464 3.798 7.849 1.00 0.00 O ATOM 154 CB GLN A 11 -7.104 7.129 7.610 1.00 0.00 C ATOM 155 CG GLN A 11 -7.069 8.428 6.818 1.00 0.00 C ATOM 156 CD GLN A 11 -5.825 8.555 5.962 1.00 0.00 C ATOM 157 OE1 GLN A 11 -5.866 8.347 4.749 1.00 0.00 O ATOM 158 NE2 GLN A 11 -4.706 8.896 6.591 1.00 0.00 N ATOM 0 H GLN A 11 -7.189 5.806 4.668 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.888 5.781 6.454 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -8.052 7.065 8.144 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.316 7.151 8.362 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -7.951 8.485 6.181 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -7.119 9.271 7.507 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.716 9.059 7.598 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.836 8.995 6.067 1.00 0.00 H new ATOM 167 N GLN A 12 -8.585 4.534 7.933 1.00 0.00 N ATOM 168 CA GLN A 12 -9.057 3.403 8.720 1.00 0.00 C ATOM 169 C GLN A 12 -9.500 2.235 7.839 1.00 0.00 C ATOM 170 O GLN A 12 -10.156 1.308 8.316 1.00 0.00 O ATOM 171 CB GLN A 12 -10.211 3.835 9.629 1.00 0.00 C ATOM 172 CG GLN A 12 -11.196 4.794 8.976 1.00 0.00 C ATOM 173 CD GLN A 12 -11.728 4.274 7.655 1.00 0.00 C ATOM 174 OE1 GLN A 12 -11.277 4.685 6.587 1.00 0.00 O ATOM 175 NE2 GLN A 12 -12.697 3.368 7.724 1.00 0.00 N ATOM 0 H GLN A 12 -9.305 5.219 7.705 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.220 3.060 9.328 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -10.750 2.947 9.959 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -9.799 4.307 10.521 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -12.030 4.970 9.655 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -10.708 5.755 8.814 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -13.040 3.056 8.633 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -13.098 2.984 6.868 1.00 0.00 H new ATOM 184 N VAL A 13 -9.140 2.273 6.559 1.00 0.00 N ATOM 185 CA VAL A 13 -9.505 1.203 5.636 1.00 0.00 C ATOM 186 C VAL A 13 -8.302 0.319 5.312 1.00 0.00 C ATOM 187 O VAL A 13 -7.609 0.543 4.321 1.00 0.00 O ATOM 188 CB VAL A 13 -10.088 1.763 4.323 1.00 0.00 C ATOM 189 CG1 VAL A 13 -10.584 0.635 3.430 1.00 0.00 C ATOM 190 CG2 VAL A 13 -11.209 2.749 4.615 1.00 0.00 C ATOM 0 H VAL A 13 -8.599 3.029 6.139 1.00 0.00 H new ATOM 0 HA VAL A 13 -10.267 0.605 6.135 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.295 2.291 3.794 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -10.991 1.052 2.509 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -9.755 -0.031 3.191 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -11.361 0.075 3.949 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -11.608 3.134 3.677 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -12.002 2.245 5.167 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -10.821 3.575 5.210 1.00 0.00 H new ATOM 200 N PRO A 14 -8.041 -0.702 6.147 1.00 0.00 N ATOM 201 CA PRO A 14 -6.915 -1.617 5.940 1.00 0.00 C ATOM 202 C PRO A 14 -7.114 -2.523 4.732 1.00 0.00 C ATOM 203 O PRO A 14 -8.240 -2.751 4.292 1.00 0.00 O ATOM 204 CB PRO A 14 -6.883 -2.448 7.222 1.00 0.00 C ATOM 205 CG PRO A 14 -8.271 -2.383 7.757 1.00 0.00 C ATOM 206 CD PRO A 14 -8.816 -1.040 7.354 1.00 0.00 C ATOM 0 HA PRO A 14 -5.990 -1.075 5.743 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.586 -3.477 7.018 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.165 -2.045 7.936 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.882 -3.189 7.351 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.276 -2.495 8.841 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -9.885 -1.087 7.145 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -8.678 -0.298 8.141 1.00 0.00 H new ATOM 214 N CYS A 15 -6.009 -3.031 4.200 1.00 0.00 N ATOM 215 CA CYS A 15 -6.050 -3.914 3.040 1.00 0.00 C ATOM 216 C CYS A 15 -6.748 -5.233 3.369 1.00 0.00 C ATOM 217 O CYS A 15 -6.638 -5.746 4.483 1.00 0.00 O ATOM 218 CB CYS A 15 -4.634 -4.187 2.533 1.00 0.00 C ATOM 219 SG CYS A 15 -4.574 -5.030 0.921 1.00 0.00 S ATOM 0 H CYS A 15 -5.071 -2.846 4.554 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.622 -3.412 2.259 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.098 -3.241 2.457 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.107 -4.794 3.269 1.00 0.00 H new ATOM 224 N CYS A 16 -7.464 -5.777 2.388 1.00 0.00 N ATOM 225 CA CYS A 16 -8.181 -7.037 2.560 1.00 0.00 C ATOM 226 C CYS A 16 -7.225 -8.232 2.613 1.00 0.00 C ATOM 227 O CYS A 16 -7.653 -9.361 2.850 1.00 0.00 O ATOM 228 CB CYS A 16 -9.176 -7.238 1.412 1.00 0.00 C ATOM 229 SG CYS A 16 -10.646 -6.155 1.468 1.00 0.00 S ATOM 0 H CYS A 16 -7.563 -5.362 1.461 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.713 -6.982 3.510 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.657 -7.073 0.468 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.508 -8.276 1.416 1.00 0.00 H new ATOM 234 N ASP A 17 -5.938 -7.990 2.371 1.00 0.00 N ATOM 235 CA ASP A 17 -4.948 -9.064 2.374 1.00 0.00 C ATOM 236 C ASP A 17 -4.182 -9.134 3.697 1.00 0.00 C ATOM 237 O ASP A 17 -3.847 -8.108 4.294 1.00 0.00 O ATOM 238 CB ASP A 17 -3.966 -8.875 1.215 1.00 0.00 C ATOM 239 CG ASP A 17 -3.838 -10.120 0.358 1.00 0.00 C ATOM 240 OD1 ASP A 17 -4.875 -10.604 -0.143 1.00 0.00 O ATOM 241 OD2 ASP A 17 -2.703 -10.610 0.188 1.00 0.00 O ATOM 0 H ASP A 17 -5.558 -7.065 2.171 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.485 -10.005 2.252 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.296 -8.042 0.594 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.987 -8.608 1.612 1.00 0.00 H new ATOM 246 N PRO A 18 -3.878 -10.360 4.166 1.00 0.00 N ATOM 247 CA PRO A 18 -3.137 -10.565 5.413 1.00 0.00 C ATOM 248 C PRO A 18 -1.790 -9.853 5.388 1.00 0.00 C ATOM 249 O PRO A 18 -1.075 -9.896 4.387 1.00 0.00 O ATOM 250 CB PRO A 18 -2.943 -12.086 5.486 1.00 0.00 C ATOM 251 CG PRO A 18 -3.212 -12.583 4.106 1.00 0.00 C ATOM 252 CD PRO A 18 -4.215 -11.636 3.516 1.00 0.00 C ATOM 0 HA PRO A 18 -3.668 -10.162 6.275 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.932 -12.339 5.805 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.626 -12.536 6.206 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.298 -12.603 3.513 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.601 -13.601 4.126 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -4.124 -11.574 2.432 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.238 -11.943 3.733 1.00 0.00 H new ATOM 260 N CYS A 19 -1.457 -9.188 6.488 1.00 0.00 N ATOM 261 CA CYS A 19 -0.202 -8.454 6.585 1.00 0.00 C ATOM 262 C CYS A 19 -0.164 -7.292 5.588 1.00 0.00 C ATOM 263 O CYS A 19 0.879 -6.673 5.386 1.00 0.00 O ATOM 264 CB CYS A 19 0.986 -9.392 6.344 1.00 0.00 C ATOM 265 SG CYS A 19 2.617 -8.604 6.558 1.00 0.00 S ATOM 0 H CYS A 19 -2.039 -9.142 7.325 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.131 -8.043 7.592 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.911 -10.238 7.028 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.919 -9.793 5.333 1.00 0.00 H new ATOM 270 N ALA A 20 -1.309 -6.988 4.974 1.00 0.00 N ATOM 271 CA ALA A 20 -1.383 -5.894 4.017 1.00 0.00 C ATOM 272 C ALA A 20 -2.066 -4.682 4.638 1.00 0.00 C ATOM 273 O ALA A 20 -3.134 -4.800 5.240 1.00 0.00 O ATOM 274 CB ALA A 20 -2.118 -6.338 2.759 1.00 0.00 C ATOM 0 H ALA A 20 -2.189 -7.482 5.124 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.368 -5.608 3.741 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.165 -5.509 2.053 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.587 -7.173 2.303 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.129 -6.650 3.020 1.00 0.00 H new ATOM 280 N THR A 21 -1.443 -3.519 4.493 1.00 0.00 N ATOM 281 CA THR A 21 -1.992 -2.287 5.046 1.00 0.00 C ATOM 282 C THR A 21 -1.906 -1.152 4.034 1.00 0.00 C ATOM 283 O THR A 21 -0.994 -1.109 3.209 1.00 0.00 O ATOM 284 CB THR A 21 -1.247 -1.903 6.328 1.00 0.00 C ATOM 285 OG1 THR A 21 -1.848 -0.775 6.938 1.00 0.00 O ATOM 286 CG2 THR A 21 0.212 -1.577 6.097 1.00 0.00 C ATOM 0 H THR A 21 -0.559 -3.403 3.998 1.00 0.00 H new ATOM 0 HA THR A 21 -3.042 -2.459 5.282 1.00 0.00 H new ATOM 0 HB THR A 21 -1.309 -2.780 6.972 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.359 -0.546 7.756 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.680 -1.313 7.045 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.716 -2.445 5.672 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.292 -0.737 5.407 1.00 0.00 H new ATOM 294 N CYS A 22 -2.863 -0.235 4.103 1.00 0.00 N ATOM 295 CA CYS A 22 -2.899 0.904 3.195 1.00 0.00 C ATOM 296 C CYS A 22 -1.798 1.905 3.531 1.00 0.00 C ATOM 297 O CYS A 22 -1.755 2.443 4.637 1.00 0.00 O ATOM 298 CB CYS A 22 -4.264 1.589 3.266 1.00 0.00 C ATOM 299 SG CYS A 22 -4.873 2.210 1.668 1.00 0.00 S ATOM 0 H CYS A 22 -3.626 -0.258 4.780 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.732 0.537 2.182 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.991 0.884 3.670 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.204 2.421 3.967 1.00 0.00 H new ATOM 304 N TYR A 23 -0.913 2.151 2.571 1.00 0.00 N ATOM 305 CA TYR A 23 0.184 3.091 2.771 1.00 0.00 C ATOM 306 C TYR A 23 0.143 4.206 1.727 1.00 0.00 C ATOM 307 O TYR A 23 -0.366 4.015 0.620 1.00 0.00 O ATOM 308 CB TYR A 23 1.532 2.352 2.737 1.00 0.00 C ATOM 309 CG TYR A 23 2.313 2.514 1.448 1.00 0.00 C ATOM 310 CD1 TYR A 23 1.856 1.957 0.261 1.00 0.00 C ATOM 311 CD2 TYR A 23 3.508 3.221 1.424 1.00 0.00 C ATOM 312 CE1 TYR A 23 2.569 2.102 -0.914 1.00 0.00 C ATOM 313 CE2 TYR A 23 4.227 3.369 0.253 1.00 0.00 C ATOM 314 CZ TYR A 23 3.753 2.807 -0.912 1.00 0.00 C ATOM 315 OH TYR A 23 4.466 2.952 -2.081 1.00 0.00 O ATOM 0 H TYR A 23 -0.933 1.714 1.649 1.00 0.00 H new ATOM 0 HA TYR A 23 0.070 3.552 3.752 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.146 2.707 3.565 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.353 1.290 2.906 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.929 1.402 0.256 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.882 3.663 2.336 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.200 1.665 -1.830 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.155 3.922 0.251 1.00 0.00 H new ATOM 0 HH TYR A 23 3.849 2.951 -2.843 1.00 0.00 H new ATOM 325 N CYS A 24 0.676 5.368 2.093 1.00 0.00 N ATOM 326 CA CYS A 24 0.698 6.518 1.195 1.00 0.00 C ATOM 327 C CYS A 24 2.117 6.826 0.727 1.00 0.00 C ATOM 328 O CYS A 24 3.041 6.914 1.537 1.00 0.00 O ATOM 329 CB CYS A 24 0.108 7.745 1.892 1.00 0.00 C ATOM 330 SG CYS A 24 -1.536 7.466 2.626 1.00 0.00 S ATOM 0 H CYS A 24 1.099 5.538 3.006 1.00 0.00 H new ATOM 0 HA CYS A 24 0.094 6.271 0.322 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.793 8.069 2.675 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.039 8.560 1.172 1.00 0.00 H new ATOM 335 N ARG A 25 2.282 6.997 -0.581 1.00 0.00 N ATOM 336 CA ARG A 25 3.591 7.304 -1.147 1.00 0.00 C ATOM 337 C ARG A 25 3.995 8.746 -0.860 1.00 0.00 C ATOM 338 O ARG A 25 5.149 9.129 -1.051 1.00 0.00 O ATOM 339 CB ARG A 25 3.598 7.046 -2.651 1.00 0.00 C ATOM 340 CG ARG A 25 4.654 6.045 -3.090 1.00 0.00 C ATOM 341 CD ARG A 25 4.489 5.669 -4.554 1.00 0.00 C ATOM 342 NE ARG A 25 4.745 6.799 -5.443 1.00 0.00 N ATOM 343 CZ ARG A 25 4.990 6.677 -6.746 1.00 0.00 C ATOM 344 NH1 ARG A 25 5.016 5.478 -7.314 1.00 0.00 N ATOM 345 NH2 ARG A 25 5.212 7.757 -7.483 1.00 0.00 N ATOM 0 H ARG A 25 1.529 6.929 -1.266 1.00 0.00 H new ATOM 0 HA ARG A 25 4.319 6.647 -0.672 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.616 6.682 -2.954 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.763 7.989 -3.172 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.646 6.468 -2.931 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.587 5.149 -2.473 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.171 4.855 -4.798 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.478 5.299 -4.721 1.00 0.00 H new ATOM 0 HE ARG A 25 4.736 7.737 -5.042 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.848 4.644 -6.752 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.204 5.391 -8.313 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.195 8.681 -7.052 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.400 7.663 -8.481 1.00 0.00 H new ATOM 359 N PHE A 26 3.038 9.536 -0.393 1.00 0.00 N ATOM 360 CA PHE A 26 3.275 10.932 -0.069 1.00 0.00 C ATOM 361 C PHE A 26 2.435 11.323 1.144 1.00 0.00 C ATOM 362 O PHE A 26 2.013 10.461 1.914 1.00 0.00 O ATOM 363 CB PHE A 26 2.931 11.814 -1.275 1.00 0.00 C ATOM 364 CG PHE A 26 4.067 12.683 -1.748 1.00 0.00 C ATOM 365 CD1 PHE A 26 5.380 12.237 -1.690 1.00 0.00 C ATOM 366 CD2 PHE A 26 3.819 13.948 -2.257 1.00 0.00 C ATOM 367 CE1 PHE A 26 6.418 13.035 -2.129 1.00 0.00 C ATOM 368 CE2 PHE A 26 4.854 14.750 -2.697 1.00 0.00 C ATOM 369 CZ PHE A 26 6.156 14.293 -2.632 1.00 0.00 C ATOM 0 H PHE A 26 2.080 9.227 -0.229 1.00 0.00 H new ATOM 0 HA PHE A 26 4.328 11.078 0.172 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.610 11.176 -2.098 1.00 0.00 H new ATOM 0 HB3 PHE A 26 2.085 12.450 -1.016 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.593 11.254 -1.297 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.803 14.311 -2.310 1.00 0.00 H new ATOM 0 HE1 PHE A 26 7.435 12.675 -2.079 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.645 15.734 -3.092 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.967 14.919 -2.974 1.00 0.00 H new ATOM 379 N PHE A 27 2.188 12.615 1.313 1.00 0.00 N ATOM 380 CA PHE A 27 1.398 13.096 2.423 1.00 0.00 C ATOM 381 C PHE A 27 0.022 12.436 2.425 1.00 0.00 C ATOM 382 O PHE A 27 -0.308 11.660 3.320 1.00 0.00 O ATOM 383 CB PHE A 27 1.254 14.619 2.359 1.00 0.00 C ATOM 384 CG PHE A 27 1.974 15.287 1.219 1.00 0.00 C ATOM 385 CD1 PHE A 27 3.326 15.581 1.312 1.00 0.00 C ATOM 386 CD2 PHE A 27 1.296 15.630 0.061 1.00 0.00 C ATOM 387 CE1 PHE A 27 3.986 16.202 0.271 1.00 0.00 C ATOM 388 CE2 PHE A 27 1.952 16.250 -0.985 1.00 0.00 C ATOM 389 CZ PHE A 27 3.300 16.538 -0.880 1.00 0.00 C ATOM 0 H PHE A 27 2.528 13.347 0.689 1.00 0.00 H new ATOM 0 HA PHE A 27 1.911 12.834 3.348 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.194 14.864 2.291 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.620 15.041 3.295 1.00 0.00 H new ATOM 0 HD1 PHE A 27 3.869 15.321 2.209 1.00 0.00 H new ATOM 0 HD2 PHE A 27 0.242 15.410 -0.025 1.00 0.00 H new ATOM 0 HE1 PHE A 27 5.039 16.425 0.356 1.00 0.00 H new ATOM 0 HE2 PHE A 27 1.412 16.509 -1.884 1.00 0.00 H new ATOM 0 HZ PHE A 27 3.815 17.024 -1.695 1.00 0.00 H new ATOM 399 N ASN A 28 -0.774 12.747 1.406 1.00 0.00 N ATOM 400 CA ASN A 28 -2.113 12.183 1.280 1.00 0.00 C ATOM 401 C ASN A 28 -2.558 12.169 -0.179 1.00 0.00 C ATOM 402 O ASN A 28 -3.328 13.028 -0.611 1.00 0.00 O ATOM 403 CB ASN A 28 -3.108 12.982 2.122 1.00 0.00 C ATOM 404 CG ASN A 28 -3.004 14.475 1.881 1.00 0.00 C ATOM 405 OD1 ASN A 28 -2.087 15.133 2.372 1.00 0.00 O ATOM 406 ND2 ASN A 28 -3.947 15.018 1.119 1.00 0.00 N ATOM 0 H ASN A 28 -0.514 13.387 0.655 1.00 0.00 H new ATOM 0 HA ASN A 28 -2.085 11.156 1.644 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -4.121 12.650 1.894 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -2.935 12.775 3.178 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -3.929 16.018 0.920 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -4.689 14.435 0.732 1.00 0.00 H new ATOM 413 N ALA A 29 -2.070 11.191 -0.939 1.00 0.00 N ATOM 414 CA ALA A 29 -2.425 11.079 -2.350 1.00 0.00 C ATOM 415 C ALA A 29 -2.342 9.634 -2.829 1.00 0.00 C ATOM 416 O ALA A 29 -3.356 9.022 -3.166 1.00 0.00 O ATOM 417 CB ALA A 29 -1.521 11.967 -3.190 1.00 0.00 C ATOM 0 H ALA A 29 -1.432 10.470 -0.603 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.457 11.411 -2.466 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.795 11.875 -4.241 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.635 13.004 -2.875 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.484 11.659 -3.058 1.00 0.00 H new ATOM 423 N PHE A 30 -1.129 9.092 -2.858 1.00 0.00 N ATOM 424 CA PHE A 30 -0.916 7.719 -3.298 1.00 0.00 C ATOM 425 C PHE A 30 -1.139 6.741 -2.146 1.00 0.00 C ATOM 426 O PHE A 30 -0.239 5.989 -1.775 1.00 0.00 O ATOM 427 CB PHE A 30 0.499 7.558 -3.857 1.00 0.00 C ATOM 428 CG PHE A 30 0.615 7.921 -5.311 1.00 0.00 C ATOM 429 CD1 PHE A 30 0.255 9.184 -5.753 1.00 0.00 C ATOM 430 CD2 PHE A 30 1.083 6.998 -6.233 1.00 0.00 C ATOM 431 CE1 PHE A 30 0.361 9.520 -7.090 1.00 0.00 C ATOM 432 CE2 PHE A 30 1.191 7.330 -7.571 1.00 0.00 C ATOM 433 CZ PHE A 30 0.830 8.592 -7.999 1.00 0.00 C ATOM 0 H PHE A 30 -0.279 9.583 -2.582 1.00 0.00 H new ATOM 0 HA PHE A 30 -1.637 7.495 -4.085 1.00 0.00 H new ATOM 0 HB2 PHE A 30 1.182 8.181 -3.280 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.819 6.525 -3.722 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -0.112 9.913 -5.046 1.00 0.00 H new ATOM 0 HD2 PHE A 30 1.366 6.009 -5.903 1.00 0.00 H new ATOM 0 HE1 PHE A 30 0.077 10.507 -7.423 1.00 0.00 H new ATOM 0 HE2 PHE A 30 1.557 6.603 -8.280 1.00 0.00 H new ATOM 0 HZ PHE A 30 0.914 8.853 -9.044 1.00 0.00 H new ATOM 443 N CYS A 31 -2.346 6.763 -1.585 1.00 0.00 N ATOM 444 CA CYS A 31 -2.687 5.886 -0.471 1.00 0.00 C ATOM 445 C CYS A 31 -3.413 4.634 -0.955 1.00 0.00 C ATOM 446 O CYS A 31 -4.612 4.669 -1.233 1.00 0.00 O ATOM 447 CB CYS A 31 -3.566 6.629 0.538 1.00 0.00 C ATOM 448 SG CYS A 31 -2.815 8.147 1.207 1.00 0.00 S ATOM 0 H CYS A 31 -3.102 7.378 -1.884 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.757 5.582 0.010 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.511 6.885 0.060 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.798 5.957 1.364 1.00 0.00 H new ATOM 453 N TYR A 32 -2.682 3.525 -1.040 1.00 0.00 N ATOM 454 CA TYR A 32 -3.270 2.262 -1.480 1.00 0.00 C ATOM 455 C TYR A 32 -2.736 1.096 -0.655 1.00 0.00 C ATOM 456 O TYR A 32 -1.816 1.259 0.147 1.00 0.00 O ATOM 457 CB TYR A 32 -3.003 2.023 -2.969 1.00 0.00 C ATOM 458 CG TYR A 32 -1.617 2.419 -3.422 1.00 0.00 C ATOM 459 CD1 TYR A 32 -0.558 1.522 -3.348 1.00 0.00 C ATOM 460 CD2 TYR A 32 -1.369 3.685 -3.935 1.00 0.00 C ATOM 461 CE1 TYR A 32 0.709 1.877 -3.769 1.00 0.00 C ATOM 462 CE2 TYR A 32 -0.105 4.048 -4.359 1.00 0.00 C ATOM 463 CZ TYR A 32 0.929 3.140 -4.274 1.00 0.00 C ATOM 464 OH TYR A 32 2.189 3.498 -4.695 1.00 0.00 O ATOM 0 H TYR A 32 -1.689 3.475 -0.812 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.347 2.327 -1.329 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.157 0.967 -3.189 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.736 2.580 -3.552 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -0.728 0.531 -2.955 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.177 4.398 -4.004 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.522 1.169 -3.703 1.00 0.00 H new ATOM 0 HE2 TYR A 32 0.072 5.037 -4.755 1.00 0.00 H new ATOM 0 HH TYR A 32 2.136 3.887 -5.593 1.00 0.00 H new ATOM 474 N CYS A 33 -3.326 -0.080 -0.850 1.00 0.00 N ATOM 475 CA CYS A 33 -2.915 -1.274 -0.116 1.00 0.00 C ATOM 476 C CYS A 33 -1.432 -1.577 -0.324 1.00 0.00 C ATOM 477 O CYS A 33 -0.884 -1.361 -1.405 1.00 0.00 O ATOM 478 CB CYS A 33 -3.762 -2.482 -0.540 1.00 0.00 C ATOM 479 SG CYS A 33 -3.062 -4.101 -0.065 1.00 0.00 S ATOM 0 H CYS A 33 -4.089 -0.232 -1.509 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.074 -1.080 0.945 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.755 -2.386 -0.100 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.889 -2.459 -1.622 1.00 0.00 H new ATOM 484 N ARG A 34 -0.797 -2.090 0.725 1.00 0.00 N ATOM 485 CA ARG A 34 0.617 -2.444 0.686 1.00 0.00 C ATOM 486 C ARG A 34 0.840 -3.797 1.358 1.00 0.00 C ATOM 487 O ARG A 34 0.635 -3.940 2.564 1.00 0.00 O ATOM 488 CB ARG A 34 1.448 -1.364 1.381 1.00 0.00 C ATOM 489 CG ARG A 34 2.946 -1.628 1.355 1.00 0.00 C ATOM 490 CD ARG A 34 3.507 -1.797 2.758 1.00 0.00 C ATOM 491 NE ARG A 34 4.121 -0.569 3.255 1.00 0.00 N ATOM 492 CZ ARG A 34 5.360 -0.183 2.954 1.00 0.00 C ATOM 493 NH1 ARG A 34 6.117 -0.922 2.154 1.00 0.00 N ATOM 494 NH2 ARG A 34 5.842 0.945 3.456 1.00 0.00 N ATOM 0 H ARG A 34 -1.246 -2.271 1.623 1.00 0.00 H new ATOM 0 HA ARG A 34 0.934 -2.515 -0.355 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.250 -0.404 0.905 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.122 -1.279 2.418 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.148 -2.526 0.771 1.00 0.00 H new ATOM 0 HG3 ARG A 34 3.453 -0.802 0.856 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.708 -2.101 3.434 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.247 -2.598 2.758 1.00 0.00 H new ATOM 0 HE ARG A 34 3.568 0.029 3.869 1.00 0.00 H new ATOM 0 HH11 ARG A 34 5.751 -1.791 1.765 1.00 0.00 H new ATOM 0 HH12 ARG A 34 7.065 -0.621 1.927 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.264 1.517 4.072 1.00 0.00 H new ATOM 0 HH22 ARG A 34 6.791 1.241 3.226 1.00 0.00 H new ATOM 508 N LYS A 35 1.242 -4.793 0.571 1.00 0.00 N ATOM 509 CA LYS A 35 1.469 -6.140 1.095 1.00 0.00 C ATOM 510 C LYS A 35 2.844 -6.279 1.750 1.00 0.00 C ATOM 511 O LYS A 35 3.241 -7.377 2.138 1.00 0.00 O ATOM 512 CB LYS A 35 1.327 -7.181 -0.019 1.00 0.00 C ATOM 513 CG LYS A 35 0.329 -6.794 -1.101 1.00 0.00 C ATOM 514 CD LYS A 35 1.032 -6.334 -2.370 1.00 0.00 C ATOM 515 CE LYS A 35 0.039 -5.852 -3.413 1.00 0.00 C ATOM 516 NZ LYS A 35 0.414 -6.292 -4.785 1.00 0.00 N ATOM 0 H LYS A 35 1.417 -4.694 -0.429 1.00 0.00 H new ATOM 0 HA LYS A 35 0.712 -6.314 1.859 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.302 -7.342 -0.479 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.021 -8.130 0.421 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.312 -7.646 -1.327 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.318 -5.997 -0.733 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.728 -5.530 -2.130 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.621 -7.155 -2.779 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.954 -6.230 -3.170 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.018 -4.764 -3.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.290 -5.942 -5.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 1.351 -5.911 -5.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.443 -7.331 -4.821 1.00 0.00 H new ATOM 530 N LEU A 36 3.567 -5.170 1.879 1.00 0.00 N ATOM 531 CA LEU A 36 4.885 -5.192 2.492 1.00 0.00 C ATOM 532 C LEU A 36 5.840 -6.078 1.711 1.00 0.00 C ATOM 533 O LEU A 36 5.699 -7.301 1.682 1.00 0.00 O ATOM 534 CB LEU A 36 4.789 -5.663 3.940 1.00 0.00 C ATOM 535 CG LEU A 36 4.476 -4.549 4.936 1.00 0.00 C ATOM 536 CD1 LEU A 36 3.064 -4.696 5.481 1.00 0.00 C ATOM 537 CD2 LEU A 36 5.490 -4.537 6.070 1.00 0.00 C ATOM 0 H LEU A 36 3.261 -4.249 1.567 1.00 0.00 H new ATOM 0 HA LEU A 36 5.280 -4.176 2.477 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.016 -6.428 4.012 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.731 -6.134 4.221 1.00 0.00 H new ATOM 0 HG LEU A 36 4.542 -3.596 4.411 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.862 -3.892 6.189 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.350 -4.644 4.659 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.967 -5.657 5.986 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.247 -3.735 6.767 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.463 -5.493 6.593 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.488 -4.374 5.664 1.00 0.00 H new ATOM 549 N GLY A 37 6.812 -5.442 1.080 1.00 0.00 N ATOM 550 CA GLY A 37 7.795 -6.167 0.297 1.00 0.00 C ATOM 551 C GLY A 37 9.031 -6.521 1.100 1.00 0.00 C ATOM 552 O GLY A 37 10.154 -6.247 0.676 1.00 0.00 O ATOM 0 H GLY A 37 6.941 -4.430 1.095 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.344 -7.080 -0.091 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.085 -5.564 -0.564 1.00 0.00 H new ATOM 556 N THR A 38 8.826 -7.136 2.260 1.00 0.00 N ATOM 557 CA THR A 38 9.934 -7.533 3.120 1.00 0.00 C ATOM 558 C THR A 38 10.372 -8.957 2.803 1.00 0.00 C ATOM 559 O THR A 38 10.036 -9.896 3.524 1.00 0.00 O ATOM 560 CB THR A 38 9.535 -7.419 4.592 1.00 0.00 C ATOM 561 OG1 THR A 38 8.496 -8.330 4.901 1.00 0.00 O ATOM 562 CG2 THR A 38 9.061 -6.034 4.980 1.00 0.00 C ATOM 0 H THR A 38 7.903 -7.370 2.626 1.00 0.00 H new ATOM 0 HA THR A 38 10.772 -6.861 2.932 1.00 0.00 H new ATOM 0 HB THR A 38 10.441 -7.646 5.154 1.00 0.00 H new ATOM 0 HG1 THR A 38 8.675 -9.190 4.467 1.00 0.00 H new ATOM 0 HG21 THR A 38 8.794 -6.024 6.037 1.00 0.00 H new ATOM 0 HG22 THR A 38 9.858 -5.313 4.800 1.00 0.00 H new ATOM 0 HG23 THR A 38 8.189 -5.767 4.383 1.00 0.00 H new ATOM 570 N ALA A 39 11.118 -9.107 1.716 1.00 0.00 N ATOM 571 CA ALA A 39 11.601 -10.417 1.293 1.00 0.00 C ATOM 572 C ALA A 39 12.486 -11.059 2.357 1.00 0.00 C ATOM 573 O ALA A 39 12.718 -12.268 2.338 1.00 0.00 O ATOM 574 CB ALA A 39 12.356 -10.302 -0.023 1.00 0.00 C ATOM 0 H ALA A 39 11.402 -8.337 1.110 1.00 0.00 H new ATOM 0 HA ALA A 39 10.733 -11.061 1.150 1.00 0.00 H new ATOM 0 HB1 ALA A 39 12.711 -11.287 -0.326 1.00 0.00 H new ATOM 0 HB2 ALA A 39 11.692 -9.903 -0.790 1.00 0.00 H new ATOM 0 HB3 ALA A 39 13.207 -9.633 0.103 1.00 0.00 H new ATOM 580 N MET A 40 12.972 -10.247 3.289 1.00 0.00 N ATOM 581 CA MET A 40 13.826 -10.739 4.362 1.00 0.00 C ATOM 582 C MET A 40 12.984 -11.295 5.508 1.00 0.00 C ATOM 583 O MET A 40 13.401 -12.218 6.209 1.00 0.00 O ATOM 584 CB MET A 40 14.736 -9.620 4.874 1.00 0.00 C ATOM 585 CG MET A 40 16.167 -10.067 5.124 1.00 0.00 C ATOM 586 SD MET A 40 17.201 -8.746 5.785 1.00 0.00 S ATOM 587 CE MET A 40 18.370 -8.525 4.446 1.00 0.00 C ATOM 0 H MET A 40 12.789 -9.244 3.323 1.00 0.00 H new ATOM 0 HA MET A 40 14.445 -11.543 3.964 1.00 0.00 H new ATOM 0 HB2 MET A 40 14.740 -8.806 4.149 1.00 0.00 H new ATOM 0 HB3 MET A 40 14.322 -9.221 5.800 1.00 0.00 H new ATOM 0 HG2 MET A 40 16.165 -10.905 5.821 1.00 0.00 H new ATOM 0 HG3 MET A 40 16.599 -10.429 4.191 1.00 0.00 H new ATOM 0 HE1 MET A 40 19.077 -7.738 4.707 1.00 0.00 H new ATOM 0 HE2 MET A 40 18.910 -9.457 4.277 1.00 0.00 H new ATOM 0 HE3 MET A 40 17.835 -8.246 3.538 1.00 0.00 H new ATOM 597 N ASN A 41 11.796 -10.727 5.691 1.00 0.00 N ATOM 598 CA ASN A 41 10.892 -11.164 6.749 1.00 0.00 C ATOM 599 C ASN A 41 9.435 -10.942 6.345 1.00 0.00 C ATOM 600 O ASN A 41 8.708 -10.190 6.996 1.00 0.00 O ATOM 601 CB ASN A 41 11.198 -10.417 8.050 1.00 0.00 C ATOM 602 CG ASN A 41 12.154 -11.182 8.945 1.00 0.00 C ATOM 603 OD1 ASN A 41 13.437 -11.142 8.609 1.00 0.00 O flip ATOM 604 ND2 ASN A 41 11.744 -11.802 9.925 1.00 0.00 N flip ATOM 0 H ASN A 41 11.437 -9.962 5.120 1.00 0.00 H new ATOM 0 HA ASN A 41 11.045 -12.231 6.909 1.00 0.00 H new ATOM 0 HB2 ASN A 41 11.626 -9.443 7.814 1.00 0.00 H new ATOM 0 HB3 ASN A 41 10.268 -10.235 8.588 1.00 0.00 H new ATOM 0 HD21 ASN A 41 10.748 -11.806 10.146 1.00 0.00 H new ATOM 0 HD22 ASN A 41 12.400 -12.313 10.516 1.00 0.00 H new ATOM 611 N PRO A 42 8.989 -11.597 5.259 1.00 0.00 N ATOM 612 CA PRO A 42 7.615 -11.469 4.768 1.00 0.00 C ATOM 613 C PRO A 42 6.628 -12.303 5.582 1.00 0.00 C ATOM 614 O PRO A 42 7.003 -13.303 6.194 1.00 0.00 O ATOM 615 CB PRO A 42 7.711 -12.002 3.340 1.00 0.00 C ATOM 616 CG PRO A 42 8.811 -13.006 3.388 1.00 0.00 C ATOM 617 CD PRO A 42 9.790 -12.516 4.425 1.00 0.00 C ATOM 0 HA PRO A 42 7.246 -10.446 4.838 1.00 0.00 H new ATOM 0 HB2 PRO A 42 6.773 -12.457 3.022 1.00 0.00 H new ATOM 0 HB3 PRO A 42 7.934 -11.203 2.633 1.00 0.00 H new ATOM 0 HG2 PRO A 42 8.426 -13.991 3.652 1.00 0.00 H new ATOM 0 HG3 PRO A 42 9.292 -13.102 2.415 1.00 0.00 H new ATOM 0 HD2 PRO A 42 10.195 -13.339 5.013 1.00 0.00 H new ATOM 0 HD3 PRO A 42 10.636 -12.005 3.966 1.00 0.00 H new ATOM 625 N CYS A 43 5.367 -11.884 5.586 1.00 0.00 N ATOM 626 CA CYS A 43 4.330 -12.572 6.308 1.00 0.00 C ATOM 627 C CYS A 43 3.812 -13.760 5.515 1.00 0.00 C ATOM 628 O CYS A 43 4.543 -14.714 5.247 1.00 0.00 O ATOM 629 CB CYS A 43 3.210 -11.583 6.597 1.00 0.00 C ATOM 630 SG CYS A 43 3.758 -10.049 7.414 1.00 0.00 S ATOM 0 H CYS A 43 5.046 -11.056 5.085 1.00 0.00 H new ATOM 0 HA CYS A 43 4.730 -12.961 7.244 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.717 -11.326 5.659 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.464 -12.070 7.226 1.00 0.00 H new ATOM 635 N SER A 44 2.549 -13.692 5.151 1.00 0.00 N ATOM 636 CA SER A 44 1.908 -14.750 4.394 1.00 0.00 C ATOM 637 C SER A 44 2.243 -14.640 2.910 1.00 0.00 C ATOM 638 O SER A 44 2.288 -13.543 2.352 1.00 0.00 O ATOM 639 CB SER A 44 0.393 -14.707 4.596 1.00 0.00 C ATOM 640 OG SER A 44 -0.007 -15.566 5.650 1.00 0.00 O ATOM 0 H SER A 44 1.938 -12.905 5.370 1.00 0.00 H new ATOM 0 HA SER A 44 2.287 -15.704 4.761 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.082 -13.686 4.817 1.00 0.00 H new ATOM 0 HB3 SER A 44 -0.108 -15.001 3.674 1.00 0.00 H new ATOM 0 HG SER A 44 -0.980 -15.518 5.759 1.00 0.00 H new ATOM 646 N ARG A 45 2.476 -15.786 2.277 1.00 0.00 N ATOM 647 CA ARG A 45 2.808 -15.823 0.857 1.00 0.00 C ATOM 648 C ARG A 45 2.420 -17.166 0.246 1.00 0.00 C ATOM 649 O ARG A 45 3.283 -17.954 -0.146 1.00 0.00 O ATOM 650 CB ARG A 45 4.303 -15.564 0.657 1.00 0.00 C ATOM 651 CG ARG A 45 4.738 -15.585 -0.799 1.00 0.00 C ATOM 652 CD ARG A 45 4.697 -14.197 -1.414 1.00 0.00 C ATOM 653 NE ARG A 45 4.129 -14.214 -2.759 1.00 0.00 N ATOM 654 CZ ARG A 45 3.650 -13.137 -3.375 1.00 0.00 C ATOM 655 NH1 ARG A 45 3.675 -11.954 -2.776 1.00 0.00 N ATOM 656 NH2 ARG A 45 3.147 -13.245 -4.596 1.00 0.00 N ATOM 0 H ARG A 45 2.441 -16.701 2.725 1.00 0.00 H new ATOM 0 HA ARG A 45 2.243 -15.040 0.352 1.00 0.00 H new ATOM 0 HB2 ARG A 45 4.556 -14.595 1.088 1.00 0.00 H new ATOM 0 HB3 ARG A 45 4.870 -16.315 1.207 1.00 0.00 H new ATOM 0 HG2 ARG A 45 5.749 -15.986 -0.872 1.00 0.00 H new ATOM 0 HG3 ARG A 45 4.088 -16.253 -1.364 1.00 0.00 H new ATOM 0 HD2 ARG A 45 4.107 -13.536 -0.779 1.00 0.00 H new ATOM 0 HD3 ARG A 45 5.706 -13.786 -1.451 1.00 0.00 H new ATOM 0 HE ARG A 45 4.098 -15.104 -3.255 1.00 0.00 H new ATOM 0 HH11 ARG A 45 4.063 -11.866 -1.837 1.00 0.00 H new ATOM 0 HH12 ARG A 45 3.306 -11.132 -3.254 1.00 0.00 H new ATOM 0 HH21 ARG A 45 3.128 -14.153 -5.061 1.00 0.00 H new ATOM 0 HH22 ARG A 45 2.779 -12.421 -5.071 1.00 0.00 H new ATOM 670 N THR A 46 1.119 -17.422 0.167 1.00 0.00 N ATOM 671 CA THR A 46 0.617 -18.668 -0.396 1.00 0.00 C ATOM 672 C THR A 46 0.001 -18.437 -1.773 1.00 0.00 C ATOM 673 O THR A 46 -0.447 -17.300 -2.035 1.00 0.00 O ATOM 674 CB THR A 46 -0.419 -19.295 0.539 1.00 0.00 C ATOM 675 OG1 THR A 46 -0.039 -19.125 1.894 1.00 0.00 O ATOM 676 CG2 THR A 46 -0.625 -20.775 0.301 1.00 0.00 C ATOM 677 OXT THR A 46 -0.029 -19.392 -2.575 1.00 0.00 O ATOM 0 H THR A 46 0.392 -16.781 0.487 1.00 0.00 H new ATOM 0 HA THR A 46 1.459 -19.351 -0.505 1.00 0.00 H new ATOM 0 HB THR A 46 -1.353 -18.777 0.322 1.00 0.00 H new ATOM 0 HG1 THR A 46 -0.714 -19.531 2.477 1.00 0.00 H new ATOM 0 HG21 THR A 46 -1.372 -21.155 0.998 1.00 0.00 H new ATOM 0 HG22 THR A 46 -0.968 -20.935 -0.721 1.00 0.00 H new ATOM 0 HG23 THR A 46 0.316 -21.303 0.455 1.00 0.00 H new TER 685 THR A 46