USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 355 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 25 GLN : amide:sc= 0.2 K(o=0.46,f=-1.2) USER MOD Set 1.2: A 28 LYS NZ :NH3+ 161:sc= 0.257 (180deg=0) USER MOD Set 2.1: A 10 SER OG : rot 98:sc= 1.56 USER MOD Set 2.2: A 12 THR OG1 : rot -10:sc= 0.655 USER MOD Set 2.3: A 26 GLN : amide:sc= -1.19 K(o=1,f=1.8) USER MOD Single : A 4 LYS NZ :NH3+ 163:sc= -0.0622 (180deg=-0.392) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot -41:sc= 1.19 USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=-0.0011) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 HIS : no HE2:sc= 0.0512 X(o=0.051,f=-0.27) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -0.139 X(o=-0.14,f=-0.04) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 174:sc= 1.16 (180deg=1.06) USER MOD Single : A 53 GLN : amide:sc= -0.0359 X(o=-0.036,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 38 N LYS A 4 12.249 -7.700 -5.474 1.00 0.00 N ATOM 39 CA LYS A 4 10.907 -8.208 -5.516 1.00 0.00 C ATOM 40 C LYS A 4 10.155 -7.517 -4.424 1.00 0.00 C ATOM 41 O LYS A 4 10.742 -7.191 -3.387 1.00 0.00 O ATOM 42 CB LYS A 4 10.879 -9.711 -5.266 1.00 0.00 C ATOM 43 CG LYS A 4 11.783 -10.522 -6.165 1.00 0.00 C ATOM 44 CD LYS A 4 11.489 -10.302 -7.633 1.00 0.00 C ATOM 45 CE LYS A 4 12.408 -11.143 -8.490 1.00 0.00 C ATOM 46 NZ LYS A 4 12.240 -12.589 -8.229 1.00 0.00 N ATOM 0 HA LYS A 4 10.468 -8.027 -6.497 1.00 0.00 H new ATOM 0 HB2 LYS A 4 11.159 -9.898 -4.229 1.00 0.00 H new ATOM 0 HB3 LYS A 4 9.856 -10.066 -5.388 1.00 0.00 H new ATOM 0 HG2 LYS A 4 12.821 -10.260 -5.962 1.00 0.00 H new ATOM 0 HG3 LYS A 4 11.670 -11.580 -5.930 1.00 0.00 H new ATOM 0 HD2 LYS A 4 10.451 -10.558 -7.844 1.00 0.00 H new ATOM 0 HD3 LYS A 4 11.615 -9.248 -7.881 1.00 0.00 H new ATOM 0 HE2 LYS A 4 12.210 -10.939 -9.542 1.00 0.00 H new ATOM 0 HE3 LYS A 4 13.443 -10.858 -8.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 12.657 -13.134 -9.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 12.718 -12.839 -7.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 11.227 -12.813 -8.152 1.00 0.00 H new ATOM 60 N LEU A 5 8.898 -7.274 -4.614 1.00 0.00 N ATOM 61 CA LEU A 5 8.159 -6.580 -3.605 1.00 0.00 C ATOM 62 C LEU A 5 7.046 -7.438 -3.068 1.00 0.00 C ATOM 63 O LEU A 5 6.386 -8.182 -3.818 1.00 0.00 O ATOM 64 CB LEU A 5 7.608 -5.248 -4.116 1.00 0.00 C ATOM 65 CG LEU A 5 8.629 -4.277 -4.726 1.00 0.00 C ATOM 66 CD1 LEU A 5 7.934 -3.056 -5.304 1.00 0.00 C ATOM 67 CD2 LEU A 5 9.654 -3.851 -3.688 1.00 0.00 C ATOM 0 H LEU A 5 8.367 -7.540 -5.443 1.00 0.00 H new ATOM 0 HA LEU A 5 8.853 -6.361 -2.793 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.846 -5.459 -4.866 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.109 -4.744 -3.288 1.00 0.00 H new ATOM 0 HG LEU A 5 9.145 -4.797 -5.533 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.677 -2.382 -5.731 1.00 0.00 H new ATOM 0 HD12 LEU A 5 7.238 -3.368 -6.082 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.388 -2.540 -4.514 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.367 -3.163 -4.142 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.148 -3.355 -2.860 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.182 -4.729 -3.317 1.00 0.00 H new ATOM 79 N CYS A 6 6.869 -7.374 -1.796 1.00 0.00 N ATOM 80 CA CYS A 6 5.799 -8.068 -1.132 1.00 0.00 C ATOM 81 C CYS A 6 4.771 -7.046 -0.713 1.00 0.00 C ATOM 82 O CYS A 6 5.124 -5.999 -0.157 1.00 0.00 O ATOM 83 CB CYS A 6 6.320 -8.828 0.085 1.00 0.00 C ATOM 84 SG CYS A 6 7.684 -9.976 -0.283 1.00 0.00 S ATOM 0 H CYS A 6 7.466 -6.834 -1.170 1.00 0.00 H new ATOM 0 HA CYS A 6 5.353 -8.798 -1.808 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.656 -8.109 0.832 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.498 -9.389 0.529 1.00 0.00 H new ATOM 89 N ASP A 7 3.535 -7.319 -1.004 1.00 0.00 N ATOM 90 CA ASP A 7 2.442 -6.414 -0.708 1.00 0.00 C ATOM 91 C ASP A 7 1.933 -6.712 0.692 1.00 0.00 C ATOM 92 O ASP A 7 1.476 -7.832 0.965 1.00 0.00 O ATOM 93 CB ASP A 7 1.298 -6.596 -1.733 1.00 0.00 C ATOM 94 CG ASP A 7 1.717 -6.362 -3.180 1.00 0.00 C ATOM 95 OD1 ASP A 7 2.311 -7.284 -3.809 1.00 0.00 O ATOM 96 OD2 ASP A 7 1.449 -5.281 -3.732 1.00 0.00 O ATOM 0 H ASP A 7 3.243 -8.184 -1.459 1.00 0.00 H new ATOM 0 HA ASP A 7 2.794 -5.384 -0.768 1.00 0.00 H new ATOM 0 HB2 ASP A 7 0.899 -7.606 -1.640 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.489 -5.909 -1.484 1.00 0.00 H new ATOM 101 N VAL A 8 2.067 -5.765 1.591 1.00 0.00 N ATOM 102 CA VAL A 8 1.608 -5.939 2.964 1.00 0.00 C ATOM 103 C VAL A 8 0.509 -4.919 3.286 1.00 0.00 C ATOM 104 O VAL A 8 0.549 -3.800 2.782 1.00 0.00 O ATOM 105 CB VAL A 8 2.778 -5.827 4.004 1.00 0.00 C ATOM 106 CG1 VAL A 8 3.838 -6.882 3.738 1.00 0.00 C ATOM 107 CG2 VAL A 8 3.406 -4.437 4.012 1.00 0.00 C ATOM 0 H VAL A 8 2.492 -4.857 1.402 1.00 0.00 H new ATOM 0 HA VAL A 8 1.203 -6.948 3.045 1.00 0.00 H new ATOM 0 HB VAL A 8 2.347 -5.999 4.990 1.00 0.00 H new ATOM 0 HG11 VAL A 8 4.639 -6.786 4.471 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.392 -7.874 3.816 1.00 0.00 H new ATOM 0 HG13 VAL A 8 4.244 -6.745 2.736 1.00 0.00 H new ATOM 0 HG21 VAL A 8 4.211 -4.406 4.746 1.00 0.00 H new ATOM 0 HG22 VAL A 8 3.808 -4.214 3.024 1.00 0.00 H new ATOM 0 HG23 VAL A 8 2.649 -3.697 4.272 1.00 0.00 H new ATOM 117 N PRO A 9 -0.495 -5.289 4.100 1.00 0.00 N ATOM 118 CA PRO A 9 -1.604 -4.385 4.453 1.00 0.00 C ATOM 119 C PRO A 9 -1.093 -3.100 5.114 1.00 0.00 C ATOM 120 O PRO A 9 -0.354 -3.151 6.109 1.00 0.00 O ATOM 121 CB PRO A 9 -2.432 -5.203 5.453 1.00 0.00 C ATOM 122 CG PRO A 9 -2.070 -6.616 5.179 1.00 0.00 C ATOM 123 CD PRO A 9 -0.635 -6.601 4.758 1.00 0.00 C ATOM 0 HA PRO A 9 -2.171 -4.065 3.578 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.197 -4.927 6.481 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.500 -5.034 5.314 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.210 -7.233 6.066 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.702 -7.036 4.396 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.037 -6.698 5.611 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -0.406 -7.420 4.077 1.00 0.00 H new ATOM 131 N SER A 10 -1.447 -1.967 4.548 1.00 0.00 N ATOM 132 CA SER A 10 -1.005 -0.704 5.064 1.00 0.00 C ATOM 133 C SER A 10 -1.868 -0.298 6.240 1.00 0.00 C ATOM 134 O SER A 10 -3.105 -0.364 6.167 1.00 0.00 O ATOM 135 CB SER A 10 -1.068 0.373 3.973 1.00 0.00 C ATOM 136 OG SER A 10 -0.511 1.611 4.420 1.00 0.00 O ATOM 0 H SER A 10 -2.045 -1.902 3.724 1.00 0.00 H new ATOM 0 HA SER A 10 0.029 -0.805 5.395 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.529 0.029 3.090 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.105 0.527 3.673 1.00 0.00 H new ATOM 0 HG SER A 10 0.415 1.685 4.107 1.00 0.00 H new ATOM 142 N GLY A 11 -1.232 0.102 7.317 1.00 0.00 N ATOM 143 CA GLY A 11 -1.967 0.572 8.455 1.00 0.00 C ATOM 144 C GLY A 11 -2.305 2.035 8.302 1.00 0.00 C ATOM 145 O GLY A 11 -3.308 2.505 8.822 1.00 0.00 O ATOM 0 H GLY A 11 -0.218 0.110 7.423 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.883 -0.008 8.568 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.380 0.422 9.361 1.00 0.00 H new ATOM 149 N THR A 12 -1.471 2.749 7.548 1.00 0.00 N ATOM 150 CA THR A 12 -1.667 4.172 7.327 1.00 0.00 C ATOM 151 C THR A 12 -2.893 4.456 6.466 1.00 0.00 C ATOM 152 O THR A 12 -3.525 5.505 6.586 1.00 0.00 O ATOM 153 CB THR A 12 -0.426 4.836 6.665 1.00 0.00 C ATOM 154 OG1 THR A 12 -0.007 4.118 5.476 1.00 0.00 O ATOM 155 CG2 THR A 12 0.739 4.954 7.624 1.00 0.00 C ATOM 0 H THR A 12 -0.652 2.360 7.081 1.00 0.00 H new ATOM 0 HA THR A 12 -1.819 4.604 8.316 1.00 0.00 H new ATOM 0 HB THR A 12 -0.736 5.841 6.380 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.491 3.268 5.420 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.582 5.423 7.117 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.446 5.562 8.480 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.030 3.961 7.967 1.00 0.00 H new ATOM 163 N TRP A 13 -3.228 3.538 5.598 1.00 0.00 N ATOM 164 CA TRP A 13 -4.302 3.770 4.688 1.00 0.00 C ATOM 165 C TRP A 13 -5.474 2.891 5.027 1.00 0.00 C ATOM 166 O TRP A 13 -5.373 1.666 4.974 1.00 0.00 O ATOM 167 CB TRP A 13 -3.855 3.508 3.263 1.00 0.00 C ATOM 168 CG TRP A 13 -4.795 4.059 2.239 1.00 0.00 C ATOM 169 CD1 TRP A 13 -5.962 3.506 1.793 1.00 0.00 C ATOM 170 CD2 TRP A 13 -4.630 5.279 1.524 1.00 0.00 C ATOM 171 NE1 TRP A 13 -6.532 4.328 0.860 1.00 0.00 N ATOM 172 CE2 TRP A 13 -5.726 5.414 0.669 1.00 0.00 C ATOM 173 CE3 TRP A 13 -3.655 6.275 1.531 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -5.875 6.499 -0.174 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -3.797 7.354 0.694 1.00 0.00 C ATOM 176 CH2 TRP A 13 -4.896 7.460 -0.149 1.00 0.00 C ATOM 0 H TRP A 13 -2.772 2.630 5.507 1.00 0.00 H new ATOM 0 HA TRP A 13 -4.606 4.813 4.775 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.868 3.945 3.113 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -3.754 2.433 3.113 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -6.372 2.564 2.126 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -7.417 4.157 0.383 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -2.800 6.199 2.186 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -6.730 6.587 -0.828 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.045 8.130 0.691 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -4.982 8.318 -0.799 1.00 0.00 H new ATOM 187 N SER A 14 -6.558 3.504 5.376 1.00 0.00 N ATOM 188 CA SER A 14 -7.774 2.812 5.659 1.00 0.00 C ATOM 189 C SER A 14 -8.811 3.210 4.601 1.00 0.00 C ATOM 190 O SER A 14 -8.729 4.307 4.030 1.00 0.00 O ATOM 191 CB SER A 14 -8.251 3.197 7.058 1.00 0.00 C ATOM 192 OG SER A 14 -7.209 3.013 8.025 1.00 0.00 O ATOM 0 H SER A 14 -6.625 4.517 5.474 1.00 0.00 H new ATOM 0 HA SER A 14 -7.626 1.732 5.629 1.00 0.00 H new ATOM 0 HB2 SER A 14 -8.576 4.237 7.062 1.00 0.00 H new ATOM 0 HB3 SER A 14 -9.116 2.592 7.330 1.00 0.00 H new ATOM 0 HG SER A 14 -7.538 3.268 8.912 1.00 0.00 H new ATOM 198 N GLY A 15 -9.735 2.327 4.315 1.00 0.00 N ATOM 199 CA GLY A 15 -10.760 2.617 3.344 1.00 0.00 C ATOM 200 C GLY A 15 -10.316 2.333 1.923 1.00 0.00 C ATOM 201 O GLY A 15 -9.410 1.524 1.694 1.00 0.00 O ATOM 0 H GLY A 15 -9.799 1.402 4.740 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -11.646 2.024 3.569 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -11.048 3.665 3.428 1.00 0.00 H new ATOM 205 N HIS A 16 -10.931 3.005 0.987 1.00 0.00 N ATOM 206 CA HIS A 16 -10.659 2.814 -0.423 1.00 0.00 C ATOM 207 C HIS A 16 -9.343 3.484 -0.825 1.00 0.00 C ATOM 208 O HIS A 16 -9.062 4.621 -0.443 1.00 0.00 O ATOM 209 CB HIS A 16 -11.845 3.357 -1.267 1.00 0.00 C ATOM 210 CG HIS A 16 -11.648 3.323 -2.769 1.00 0.00 C ATOM 211 ND1 HIS A 16 -12.030 2.283 -3.581 1.00 0.00 N ATOM 212 CD2 HIS A 16 -11.108 4.251 -3.594 1.00 0.00 C ATOM 213 CE1 HIS A 16 -11.718 2.598 -4.843 1.00 0.00 C ATOM 214 NE2 HIS A 16 -11.152 3.790 -4.909 1.00 0.00 N ATOM 0 H HIS A 16 -11.644 3.709 1.178 1.00 0.00 H new ATOM 0 HA HIS A 16 -10.553 1.747 -0.617 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -12.736 2.780 -1.022 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -12.040 4.387 -0.967 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -10.705 5.203 -3.281 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -11.904 1.962 -5.696 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -10.818 4.271 -5.744 1.00 0.00 H new ATOM 222 N CYS A 17 -8.534 2.761 -1.548 1.00 0.00 N ATOM 223 CA CYS A 17 -7.308 3.283 -2.088 1.00 0.00 C ATOM 224 C CYS A 17 -7.578 3.796 -3.479 1.00 0.00 C ATOM 225 O CYS A 17 -7.752 3.013 -4.421 1.00 0.00 O ATOM 226 CB CYS A 17 -6.222 2.200 -2.115 1.00 0.00 C ATOM 227 SG CYS A 17 -4.565 2.749 -2.686 1.00 0.00 S ATOM 0 H CYS A 17 -8.708 1.783 -1.782 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.947 4.096 -1.458 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.122 1.787 -1.111 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.559 1.390 -2.761 1.00 0.00 H new ATOM 232 N GLY A 18 -7.713 5.090 -3.598 1.00 0.00 N ATOM 233 CA GLY A 18 -7.936 5.673 -4.885 1.00 0.00 C ATOM 234 C GLY A 18 -6.703 6.352 -5.377 1.00 0.00 C ATOM 235 O GLY A 18 -6.246 6.115 -6.498 1.00 0.00 O ATOM 0 H GLY A 18 -7.672 5.752 -2.823 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -8.239 4.901 -5.592 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -8.754 6.391 -4.828 1.00 0.00 H new ATOM 239 N SER A 19 -6.144 7.179 -4.541 1.00 0.00 N ATOM 240 CA SER A 19 -4.960 7.888 -4.866 1.00 0.00 C ATOM 241 C SER A 19 -3.724 7.021 -4.560 1.00 0.00 C ATOM 242 O SER A 19 -3.211 7.005 -3.431 1.00 0.00 O ATOM 243 CB SER A 19 -4.950 9.198 -4.103 1.00 0.00 C ATOM 244 OG SER A 19 -6.159 9.920 -4.357 1.00 0.00 O ATOM 0 H SER A 19 -6.508 7.375 -3.609 1.00 0.00 H new ATOM 0 HA SER A 19 -4.930 8.115 -5.932 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.849 9.006 -3.035 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.089 9.796 -4.402 1.00 0.00 H new ATOM 0 HG SER A 19 -6.146 10.764 -3.860 1.00 0.00 H new ATOM 250 N SER A 20 -3.296 6.283 -5.568 1.00 0.00 N ATOM 251 CA SER A 20 -2.202 5.348 -5.469 1.00 0.00 C ATOM 252 C SER A 20 -0.900 6.047 -5.085 1.00 0.00 C ATOM 253 O SER A 20 -0.250 5.661 -4.108 1.00 0.00 O ATOM 254 CB SER A 20 -2.041 4.593 -6.803 1.00 0.00 C ATOM 255 OG SER A 20 -1.013 3.608 -6.739 1.00 0.00 O ATOM 0 H SER A 20 -3.713 6.322 -6.498 1.00 0.00 H new ATOM 0 HA SER A 20 -2.432 4.634 -4.678 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.985 4.115 -7.065 1.00 0.00 H new ATOM 0 HB3 SER A 20 -1.813 5.304 -7.597 1.00 0.00 H new ATOM 0 HG SER A 20 -0.944 3.151 -7.603 1.00 0.00 H new ATOM 261 N SER A 21 -0.556 7.109 -5.809 1.00 0.00 N ATOM 262 CA SER A 21 0.700 7.805 -5.594 1.00 0.00 C ATOM 263 C SER A 21 0.703 8.481 -4.229 1.00 0.00 C ATOM 264 O SER A 21 1.748 8.580 -3.571 1.00 0.00 O ATOM 265 CB SER A 21 0.966 8.817 -6.721 1.00 0.00 C ATOM 266 OG SER A 21 2.264 9.385 -6.613 1.00 0.00 O ATOM 0 H SER A 21 -1.134 7.504 -6.551 1.00 0.00 H new ATOM 0 HA SER A 21 1.509 7.075 -5.612 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.863 8.323 -7.687 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.217 9.608 -6.686 1.00 0.00 H new ATOM 0 HG SER A 21 2.404 10.023 -7.344 1.00 0.00 H new ATOM 272 N LYS A 22 -0.466 8.908 -3.790 1.00 0.00 N ATOM 273 CA LYS A 22 -0.590 9.510 -2.492 1.00 0.00 C ATOM 274 C LYS A 22 -0.401 8.479 -1.402 1.00 0.00 C ATOM 275 O LYS A 22 0.240 8.763 -0.396 1.00 0.00 O ATOM 276 CB LYS A 22 -1.899 10.274 -2.329 1.00 0.00 C ATOM 277 CG LYS A 22 -1.991 11.506 -3.223 1.00 0.00 C ATOM 278 CD LYS A 22 -3.264 12.307 -2.993 1.00 0.00 C ATOM 279 CE LYS A 22 -3.381 12.772 -1.549 1.00 0.00 C ATOM 280 NZ LYS A 22 -4.525 13.673 -1.349 1.00 0.00 N ATOM 0 H LYS A 22 -1.337 8.846 -4.318 1.00 0.00 H new ATOM 0 HA LYS A 22 0.207 10.248 -2.398 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.732 9.607 -2.553 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.007 10.579 -1.288 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -1.127 12.146 -3.043 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -1.946 11.196 -4.267 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.275 13.172 -3.656 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.130 11.697 -3.251 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.485 11.905 -0.897 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.463 13.282 -1.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.567 13.965 -0.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.415 14.513 -1.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.404 13.179 -1.602 1.00 0.00 H new ATOM 294 N CYS A 23 -0.918 7.263 -1.608 1.00 0.00 N ATOM 295 CA CYS A 23 -0.699 6.216 -0.628 1.00 0.00 C ATOM 296 C CYS A 23 0.773 5.838 -0.608 1.00 0.00 C ATOM 297 O CYS A 23 1.346 5.561 0.456 1.00 0.00 O ATOM 298 CB CYS A 23 -1.546 4.958 -0.865 1.00 0.00 C ATOM 299 SG CYS A 23 -1.335 3.731 0.488 1.00 0.00 S ATOM 0 H CYS A 23 -1.473 6.993 -2.420 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.012 6.624 0.333 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.597 5.236 -0.943 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.265 4.504 -1.815 1.00 0.00 H new ATOM 304 N SER A 24 1.398 5.854 -1.794 1.00 0.00 N ATOM 305 CA SER A 24 2.803 5.572 -1.915 1.00 0.00 C ATOM 306 C SER A 24 3.606 6.568 -1.089 1.00 0.00 C ATOM 307 O SER A 24 4.395 6.168 -0.241 1.00 0.00 O ATOM 308 CB SER A 24 3.241 5.609 -3.376 1.00 0.00 C ATOM 309 OG SER A 24 2.418 4.779 -4.183 1.00 0.00 O ATOM 0 H SER A 24 0.934 6.063 -2.678 1.00 0.00 H new ATOM 0 HA SER A 24 2.990 4.568 -1.535 1.00 0.00 H new ATOM 0 HB2 SER A 24 3.200 6.634 -3.744 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.278 5.283 -3.455 1.00 0.00 H new ATOM 0 HG SER A 24 2.224 3.946 -3.704 1.00 0.00 H new ATOM 315 N GLN A 25 3.338 7.850 -1.296 1.00 0.00 N ATOM 316 CA GLN A 25 4.016 8.911 -0.583 1.00 0.00 C ATOM 317 C GLN A 25 3.775 8.779 0.924 1.00 0.00 C ATOM 318 O GLN A 25 4.717 8.781 1.704 1.00 0.00 O ATOM 319 CB GLN A 25 3.535 10.280 -1.091 1.00 0.00 C ATOM 320 CG GLN A 25 4.220 11.465 -0.427 1.00 0.00 C ATOM 321 CD GLN A 25 5.713 11.513 -0.686 1.00 0.00 C ATOM 322 OE1 GLN A 25 6.200 11.085 -1.739 1.00 0.00 O ATOM 323 NE2 GLN A 25 6.450 11.998 0.267 1.00 0.00 N ATOM 0 H GLN A 25 2.642 8.179 -1.965 1.00 0.00 H new ATOM 0 HA GLN A 25 5.087 8.830 -0.766 1.00 0.00 H new ATOM 0 HB2 GLN A 25 3.700 10.335 -2.167 1.00 0.00 H new ATOM 0 HB3 GLN A 25 2.460 10.358 -0.929 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.765 12.388 -0.787 1.00 0.00 H new ATOM 0 HG3 GLN A 25 4.045 11.422 0.648 1.00 0.00 H new ATOM 0 HE21 GLN A 25 6.015 12.343 1.123 1.00 0.00 H new ATOM 0 HE22 GLN A 25 7.464 12.034 0.160 1.00 0.00 H new ATOM 332 N GLN A 26 2.511 8.617 1.296 1.00 0.00 N ATOM 333 CA GLN A 26 2.088 8.474 2.690 1.00 0.00 C ATOM 334 C GLN A 26 2.828 7.329 3.395 1.00 0.00 C ATOM 335 O GLN A 26 3.408 7.516 4.472 1.00 0.00 O ATOM 336 CB GLN A 26 0.588 8.204 2.740 1.00 0.00 C ATOM 337 CG GLN A 26 0.027 8.022 4.134 1.00 0.00 C ATOM 338 CD GLN A 26 -1.417 7.603 4.106 1.00 0.00 C ATOM 339 OE1 GLN A 26 -2.317 8.431 4.102 1.00 0.00 O ATOM 340 NE2 GLN A 26 -1.655 6.320 4.100 1.00 0.00 N ATOM 0 H GLN A 26 1.738 8.580 0.631 1.00 0.00 H new ATOM 0 HA GLN A 26 2.327 9.403 3.208 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.067 9.031 2.258 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.374 7.309 2.156 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.612 7.272 4.666 1.00 0.00 H new ATOM 0 HG3 GLN A 26 0.124 8.955 4.689 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -0.880 5.657 4.104 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.617 5.980 4.092 1.00 0.00 H new ATOM 349 N CYS A 27 2.812 6.161 2.783 1.00 0.00 N ATOM 350 CA CYS A 27 3.427 4.985 3.371 1.00 0.00 C ATOM 351 C CYS A 27 4.955 5.120 3.390 1.00 0.00 C ATOM 352 O CYS A 27 5.604 4.720 4.337 1.00 0.00 O ATOM 353 CB CYS A 27 2.974 3.703 2.640 1.00 0.00 C ATOM 354 SG CYS A 27 3.619 2.151 3.358 1.00 0.00 S ATOM 0 H CYS A 27 2.378 6.000 1.874 1.00 0.00 H new ATOM 0 HA CYS A 27 3.094 4.904 4.406 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.885 3.664 2.643 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.288 3.764 1.598 1.00 0.00 H new ATOM 359 N LYS A 28 5.510 5.752 2.376 1.00 0.00 N ATOM 360 CA LYS A 28 6.953 5.958 2.288 1.00 0.00 C ATOM 361 C LYS A 28 7.410 6.975 3.347 1.00 0.00 C ATOM 362 O LYS A 28 8.545 6.934 3.842 1.00 0.00 O ATOM 363 CB LYS A 28 7.295 6.471 0.889 1.00 0.00 C ATOM 364 CG LYS A 28 8.772 6.708 0.628 1.00 0.00 C ATOM 365 CD LYS A 28 9.007 7.290 -0.767 1.00 0.00 C ATOM 366 CE LYS A 28 8.329 8.643 -0.949 1.00 0.00 C ATOM 367 NZ LYS A 28 8.516 9.182 -2.311 1.00 0.00 N ATOM 0 H LYS A 28 4.984 6.137 1.592 1.00 0.00 H new ATOM 0 HA LYS A 28 7.468 5.015 2.471 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.924 5.754 0.156 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.759 7.405 0.721 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.171 7.389 1.380 1.00 0.00 H new ATOM 0 HG3 LYS A 28 9.316 5.769 0.728 1.00 0.00 H new ATOM 0 HD2 LYS A 28 10.078 7.396 -0.938 1.00 0.00 H new ATOM 0 HD3 LYS A 28 8.632 6.594 -1.517 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.263 8.544 -0.742 1.00 0.00 H new ATOM 0 HE3 LYS A 28 8.730 9.349 -0.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.800 9.913 -2.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 9.465 9.599 -2.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.415 8.414 -3.005 1.00 0.00 H new ATOM 381 N ASP A 29 6.520 7.874 3.673 1.00 0.00 N ATOM 382 CA ASP A 29 6.773 8.935 4.635 1.00 0.00 C ATOM 383 C ASP A 29 6.611 8.460 6.075 1.00 0.00 C ATOM 384 O ASP A 29 7.502 8.641 6.899 1.00 0.00 O ATOM 385 CB ASP A 29 5.827 10.104 4.353 1.00 0.00 C ATOM 386 CG ASP A 29 5.901 11.220 5.364 1.00 0.00 C ATOM 387 OD1 ASP A 29 6.813 12.068 5.277 1.00 0.00 O ATOM 388 OD2 ASP A 29 5.010 11.321 6.212 1.00 0.00 O ATOM 0 H ASP A 29 5.581 7.898 3.276 1.00 0.00 H new ATOM 0 HA ASP A 29 7.809 9.254 4.521 1.00 0.00 H new ATOM 0 HB2 ASP A 29 6.052 10.508 3.366 1.00 0.00 H new ATOM 0 HB3 ASP A 29 4.804 9.728 4.318 1.00 0.00 H new ATOM 393 N ARG A 30 5.494 7.829 6.365 1.00 0.00 N ATOM 394 CA ARG A 30 5.176 7.424 7.734 1.00 0.00 C ATOM 395 C ARG A 30 5.750 6.054 8.095 1.00 0.00 C ATOM 396 O ARG A 30 6.177 5.828 9.226 1.00 0.00 O ATOM 397 CB ARG A 30 3.662 7.424 7.944 1.00 0.00 C ATOM 398 CG ARG A 30 3.010 8.769 7.686 1.00 0.00 C ATOM 399 CD ARG A 30 1.505 8.726 7.895 1.00 0.00 C ATOM 400 NE ARG A 30 0.890 10.016 7.585 1.00 0.00 N ATOM 401 CZ ARG A 30 -0.169 10.550 8.222 1.00 0.00 C ATOM 402 NH1 ARG A 30 -0.822 9.852 9.153 1.00 0.00 N ATOM 403 NH2 ARG A 30 -0.579 11.776 7.909 1.00 0.00 N ATOM 0 H ARG A 30 4.784 7.581 5.676 1.00 0.00 H new ATOM 0 HA ARG A 30 5.644 8.153 8.396 1.00 0.00 H new ATOM 0 HB2 ARG A 30 3.213 6.680 7.286 1.00 0.00 H new ATOM 0 HB3 ARG A 30 3.446 7.116 8.967 1.00 0.00 H new ATOM 0 HG2 ARG A 30 3.446 9.516 8.349 1.00 0.00 H new ATOM 0 HG3 ARG A 30 3.225 9.085 6.665 1.00 0.00 H new ATOM 0 HD2 ARG A 30 1.070 7.952 7.263 1.00 0.00 H new ATOM 0 HD3 ARG A 30 1.286 8.455 8.928 1.00 0.00 H new ATOM 0 HE ARG A 30 1.298 10.557 6.822 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.520 8.906 9.387 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -1.623 10.264 9.631 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -0.091 12.308 7.188 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.381 12.184 8.390 1.00 0.00 H new ATOM 417 N GLU A 31 5.766 5.159 7.147 1.00 0.00 N ATOM 418 CA GLU A 31 6.210 3.799 7.381 1.00 0.00 C ATOM 419 C GLU A 31 7.632 3.615 6.864 1.00 0.00 C ATOM 420 O GLU A 31 8.289 4.580 6.456 1.00 0.00 O ATOM 421 CB GLU A 31 5.271 2.835 6.668 1.00 0.00 C ATOM 422 CG GLU A 31 3.855 2.799 7.202 1.00 0.00 C ATOM 423 CD GLU A 31 3.760 2.115 8.538 1.00 0.00 C ATOM 424 OE1 GLU A 31 3.978 0.888 8.591 1.00 0.00 O ATOM 425 OE2 GLU A 31 3.404 2.764 9.541 1.00 0.00 O ATOM 0 H GLU A 31 5.473 5.344 6.188 1.00 0.00 H new ATOM 0 HA GLU A 31 6.199 3.595 8.452 1.00 0.00 H new ATOM 0 HB2 GLU A 31 5.237 3.101 5.612 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.691 1.831 6.730 1.00 0.00 H new ATOM 0 HG2 GLU A 31 3.478 3.818 7.292 1.00 0.00 H new ATOM 0 HG3 GLU A 31 3.214 2.283 6.487 1.00 0.00 H new ATOM 432 N HIS A 32 8.102 2.389 6.886 1.00 0.00 N ATOM 433 CA HIS A 32 9.433 2.059 6.416 1.00 0.00 C ATOM 434 C HIS A 32 9.355 1.280 5.123 1.00 0.00 C ATOM 435 O HIS A 32 9.859 0.153 5.017 1.00 0.00 O ATOM 436 CB HIS A 32 10.227 1.274 7.473 1.00 0.00 C ATOM 437 CG HIS A 32 10.613 2.078 8.672 1.00 0.00 C ATOM 438 ND1 HIS A 32 11.900 2.476 8.944 1.00 0.00 N ATOM 439 CD2 HIS A 32 9.854 2.549 9.690 1.00 0.00 C ATOM 440 CE1 HIS A 32 11.891 3.157 10.088 1.00 0.00 C ATOM 441 NE2 HIS A 32 10.665 3.233 10.587 1.00 0.00 N ATOM 0 H HIS A 32 7.573 1.588 7.231 1.00 0.00 H new ATOM 0 HA HIS A 32 9.964 2.993 6.233 1.00 0.00 H new ATOM 0 HB2 HIS A 32 9.632 0.421 7.798 1.00 0.00 H new ATOM 0 HB3 HIS A 32 11.130 0.875 7.011 1.00 0.00 H new ATOM 0 HD2 HIS A 32 8.787 2.414 9.789 1.00 0.00 H new ATOM 0 HE1 HIS A 32 12.767 3.590 10.549 1.00 0.00 H new ATOM 0 HE2 HIS A 32 10.377 3.697 11.449 1.00 0.00 H new ATOM 449 N PHE A 33 8.705 1.863 4.153 1.00 0.00 N ATOM 450 CA PHE A 33 8.559 1.246 2.867 1.00 0.00 C ATOM 451 C PHE A 33 8.912 2.262 1.807 1.00 0.00 C ATOM 452 O PHE A 33 8.130 3.163 1.520 1.00 0.00 O ATOM 453 CB PHE A 33 7.126 0.704 2.658 1.00 0.00 C ATOM 454 CG PHE A 33 6.682 -0.294 3.708 1.00 0.00 C ATOM 455 CD1 PHE A 33 7.167 -1.583 3.713 1.00 0.00 C ATOM 456 CD2 PHE A 33 5.790 0.075 4.694 1.00 0.00 C ATOM 457 CE1 PHE A 33 6.765 -2.487 4.682 1.00 0.00 C ATOM 458 CE2 PHE A 33 5.384 -0.819 5.663 1.00 0.00 C ATOM 459 CZ PHE A 33 5.871 -2.101 5.656 1.00 0.00 C ATOM 0 H PHE A 33 8.263 2.779 4.234 1.00 0.00 H new ATOM 0 HA PHE A 33 9.231 0.390 2.799 1.00 0.00 H new ATOM 0 HB2 PHE A 33 6.429 1.542 2.652 1.00 0.00 H new ATOM 0 HB3 PHE A 33 7.067 0.233 1.677 1.00 0.00 H new ATOM 0 HD1 PHE A 33 7.869 -1.892 2.953 1.00 0.00 H new ATOM 0 HD2 PHE A 33 5.402 1.083 4.707 1.00 0.00 H new ATOM 0 HE1 PHE A 33 7.153 -3.495 4.674 1.00 0.00 H new ATOM 0 HE2 PHE A 33 4.684 -0.510 6.425 1.00 0.00 H new ATOM 0 HZ PHE A 33 5.555 -2.805 6.411 1.00 0.00 H new ATOM 469 N ALA A 34 10.098 2.123 1.251 1.00 0.00 N ATOM 470 CA ALA A 34 10.637 3.054 0.262 1.00 0.00 C ATOM 471 C ALA A 34 9.762 3.162 -0.988 1.00 0.00 C ATOM 472 O ALA A 34 9.716 4.202 -1.628 1.00 0.00 O ATOM 473 CB ALA A 34 12.057 2.657 -0.120 1.00 0.00 C ATOM 0 H ALA A 34 10.729 1.352 1.472 1.00 0.00 H new ATOM 0 HA ALA A 34 10.647 4.039 0.728 1.00 0.00 H new ATOM 0 HB1 ALA A 34 12.445 3.360 -0.857 1.00 0.00 H new ATOM 0 HB2 ALA A 34 12.691 2.674 0.767 1.00 0.00 H new ATOM 0 HB3 ALA A 34 12.053 1.652 -0.543 1.00 0.00 H new ATOM 479 N TYR A 35 9.069 2.103 -1.327 1.00 0.00 N ATOM 480 CA TYR A 35 8.210 2.121 -2.510 1.00 0.00 C ATOM 481 C TYR A 35 6.807 2.561 -2.165 1.00 0.00 C ATOM 482 O TYR A 35 5.959 2.762 -3.056 1.00 0.00 O ATOM 483 CB TYR A 35 8.193 0.757 -3.213 1.00 0.00 C ATOM 484 CG TYR A 35 9.535 0.384 -3.781 1.00 0.00 C ATOM 485 CD1 TYR A 35 9.913 0.811 -5.040 1.00 0.00 C ATOM 486 CD2 TYR A 35 10.432 -0.362 -3.049 1.00 0.00 C ATOM 487 CE1 TYR A 35 11.151 0.509 -5.549 1.00 0.00 C ATOM 488 CE2 TYR A 35 11.667 -0.679 -3.549 1.00 0.00 C ATOM 489 CZ TYR A 35 12.024 -0.238 -4.797 1.00 0.00 C ATOM 490 OH TYR A 35 13.265 -0.524 -5.290 1.00 0.00 O ATOM 0 H TYR A 35 9.074 1.221 -0.814 1.00 0.00 H new ATOM 0 HA TYR A 35 8.631 2.850 -3.202 1.00 0.00 H new ATOM 0 HB2 TYR A 35 7.876 -0.009 -2.505 1.00 0.00 H new ATOM 0 HB3 TYR A 35 7.455 0.775 -4.015 1.00 0.00 H new ATOM 0 HD1 TYR A 35 9.222 1.392 -5.633 1.00 0.00 H new ATOM 0 HD2 TYR A 35 10.156 -0.703 -2.062 1.00 0.00 H new ATOM 0 HE1 TYR A 35 11.436 0.855 -6.531 1.00 0.00 H new ATOM 0 HE2 TYR A 35 12.355 -1.272 -2.964 1.00 0.00 H new ATOM 0 HH TYR A 35 13.761 -1.060 -4.636 1.00 0.00 H new ATOM 500 N GLY A 36 6.571 2.761 -0.893 1.00 0.00 N ATOM 501 CA GLY A 36 5.274 3.123 -0.435 1.00 0.00 C ATOM 502 C GLY A 36 4.319 1.971 -0.563 1.00 0.00 C ATOM 503 O GLY A 36 4.588 0.885 -0.063 1.00 0.00 O ATOM 0 H GLY A 36 7.274 2.676 -0.159 1.00 0.00 H new ATOM 0 HA2 GLY A 36 5.328 3.442 0.606 1.00 0.00 H new ATOM 0 HA3 GLY A 36 4.905 3.972 -1.010 1.00 0.00 H new ATOM 507 N GLY A 37 3.257 2.172 -1.291 1.00 0.00 N ATOM 508 CA GLY A 37 2.266 1.172 -1.437 1.00 0.00 C ATOM 509 C GLY A 37 1.451 1.405 -2.657 1.00 0.00 C ATOM 510 O GLY A 37 1.597 2.448 -3.302 1.00 0.00 O ATOM 0 H GLY A 37 3.064 3.037 -1.795 1.00 0.00 H new ATOM 0 HA2 GLY A 37 2.739 0.192 -1.493 1.00 0.00 H new ATOM 0 HA3 GLY A 37 1.620 1.164 -0.559 1.00 0.00 H new ATOM 514 N ALA A 38 0.631 0.462 -2.989 1.00 0.00 N ATOM 515 CA ALA A 38 -0.222 0.544 -4.145 1.00 0.00 C ATOM 516 C ALA A 38 -1.582 -0.010 -3.785 1.00 0.00 C ATOM 517 O ALA A 38 -1.733 -0.650 -2.739 1.00 0.00 O ATOM 518 CB ALA A 38 0.388 -0.220 -5.309 1.00 0.00 C ATOM 0 H ALA A 38 0.528 -0.404 -2.460 1.00 0.00 H new ATOM 0 HA ALA A 38 -0.328 1.584 -4.455 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -0.269 -0.148 -6.176 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.360 0.207 -5.555 1.00 0.00 H new ATOM 0 HB3 ALA A 38 0.511 -1.267 -5.032 1.00 0.00 H new ATOM 524 N CYS A 39 -2.548 0.207 -4.627 1.00 0.00 N ATOM 525 CA CYS A 39 -3.896 -0.214 -4.346 1.00 0.00 C ATOM 526 C CYS A 39 -4.100 -1.641 -4.844 1.00 0.00 C ATOM 527 O CYS A 39 -3.761 -1.962 -5.983 1.00 0.00 O ATOM 528 CB CYS A 39 -4.881 0.733 -5.024 1.00 0.00 C ATOM 529 SG CYS A 39 -4.567 2.519 -4.714 1.00 0.00 S ATOM 0 H CYS A 39 -2.429 0.678 -5.524 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.070 -0.189 -3.270 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.854 0.555 -6.099 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.888 0.491 -4.686 1.00 0.00 H new ATOM 534 N HIS A 40 -4.634 -2.478 -3.996 1.00 0.00 N ATOM 535 CA HIS A 40 -4.867 -3.870 -4.295 1.00 0.00 C ATOM 536 C HIS A 40 -6.167 -4.290 -3.620 1.00 0.00 C ATOM 537 O HIS A 40 -6.423 -3.923 -2.464 1.00 0.00 O ATOM 538 CB HIS A 40 -3.666 -4.709 -3.791 1.00 0.00 C ATOM 539 CG HIS A 40 -3.791 -6.199 -3.951 1.00 0.00 C ATOM 540 ND1 HIS A 40 -4.069 -7.055 -2.909 1.00 0.00 N ATOM 541 CD2 HIS A 40 -3.638 -6.981 -5.041 1.00 0.00 C ATOM 542 CE1 HIS A 40 -4.077 -8.300 -3.380 1.00 0.00 C ATOM 543 NE2 HIS A 40 -3.818 -8.316 -4.674 1.00 0.00 N ATOM 0 H HIS A 40 -4.926 -2.208 -3.057 1.00 0.00 H new ATOM 0 HA HIS A 40 -4.959 -4.033 -5.369 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.771 -4.380 -4.319 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -3.512 -4.488 -2.735 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -4.240 -6.782 -1.941 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -3.413 -6.630 -6.037 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -4.270 -9.179 -2.783 1.00 0.00 H new ATOM 551 N TYR A 41 -6.996 -5.005 -4.329 1.00 0.00 N ATOM 552 CA TYR A 41 -8.262 -5.419 -3.784 1.00 0.00 C ATOM 553 C TYR A 41 -8.093 -6.580 -2.827 1.00 0.00 C ATOM 554 O TYR A 41 -7.394 -7.560 -3.119 1.00 0.00 O ATOM 555 CB TYR A 41 -9.284 -5.778 -4.884 1.00 0.00 C ATOM 556 CG TYR A 41 -10.662 -6.122 -4.328 1.00 0.00 C ATOM 557 CD1 TYR A 41 -11.593 -5.128 -4.088 1.00 0.00 C ATOM 558 CD2 TYR A 41 -11.011 -7.433 -4.015 1.00 0.00 C ATOM 559 CE1 TYR A 41 -12.827 -5.421 -3.551 1.00 0.00 C ATOM 560 CE2 TYR A 41 -12.246 -7.734 -3.484 1.00 0.00 C ATOM 561 CZ TYR A 41 -13.150 -6.726 -3.252 1.00 0.00 C ATOM 562 OH TYR A 41 -14.373 -7.019 -2.706 1.00 0.00 O ATOM 0 H TYR A 41 -6.819 -5.314 -5.285 1.00 0.00 H new ATOM 0 HA TYR A 41 -8.657 -4.565 -3.233 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -9.376 -4.940 -5.574 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -8.909 -6.625 -5.459 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -11.348 -4.103 -4.326 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -10.301 -8.228 -4.192 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -13.539 -4.630 -3.365 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -12.502 -8.757 -3.251 1.00 0.00 H new ATOM 0 HH TYR A 41 -14.442 -7.985 -2.557 1.00 0.00 H new ATOM 572 N GLN A 42 -8.713 -6.449 -1.702 1.00 0.00 N ATOM 573 CA GLN A 42 -8.809 -7.476 -0.719 1.00 0.00 C ATOM 574 C GLN A 42 -10.176 -7.336 -0.153 1.00 0.00 C ATOM 575 O GLN A 42 -10.613 -6.215 0.022 1.00 0.00 O ATOM 576 CB GLN A 42 -7.770 -7.301 0.382 1.00 0.00 C ATOM 577 CG GLN A 42 -7.874 -8.363 1.462 1.00 0.00 C ATOM 578 CD GLN A 42 -6.868 -8.203 2.571 1.00 0.00 C ATOM 579 OE1 GLN A 42 -7.136 -7.546 3.564 1.00 0.00 O ATOM 580 NE2 GLN A 42 -5.712 -8.771 2.418 1.00 0.00 N ATOM 0 H GLN A 42 -9.187 -5.587 -1.431 1.00 0.00 H new ATOM 0 HA GLN A 42 -8.629 -8.458 -1.156 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -6.773 -7.332 -0.057 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -7.889 -6.316 0.834 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -8.877 -8.338 1.888 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -7.746 -9.345 1.006 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -5.518 -9.314 1.577 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -4.997 -8.675 3.139 1.00 0.00 H new ATOM 589 N PHE A 43 -10.858 -8.421 0.111 1.00 0.00 N ATOM 590 CA PHE A 43 -12.212 -8.339 0.612 1.00 0.00 C ATOM 591 C PHE A 43 -12.270 -7.459 1.883 1.00 0.00 C ATOM 592 O PHE A 43 -11.483 -7.668 2.816 1.00 0.00 O ATOM 593 CB PHE A 43 -12.805 -9.739 0.864 1.00 0.00 C ATOM 594 CG PHE A 43 -14.235 -9.710 1.335 1.00 0.00 C ATOM 595 CD1 PHE A 43 -15.262 -9.463 0.441 1.00 0.00 C ATOM 596 CD2 PHE A 43 -14.548 -9.901 2.672 1.00 0.00 C ATOM 597 CE1 PHE A 43 -16.571 -9.410 0.868 1.00 0.00 C ATOM 598 CE2 PHE A 43 -15.857 -9.846 3.103 1.00 0.00 C ATOM 599 CZ PHE A 43 -16.869 -9.600 2.200 1.00 0.00 C ATOM 0 H PHE A 43 -10.503 -9.369 -0.011 1.00 0.00 H new ATOM 0 HA PHE A 43 -12.827 -7.865 -0.152 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -12.746 -10.321 -0.056 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -12.196 -10.254 1.607 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -15.035 -9.310 -0.604 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -13.759 -10.095 3.383 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -17.363 -9.220 0.159 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -16.089 -9.996 4.147 1.00 0.00 H new ATOM 0 HZ PHE A 43 -17.894 -9.556 2.536 1.00 0.00 H new ATOM 609 N PRO A 44 -13.185 -6.463 1.939 1.00 0.00 N ATOM 610 CA PRO A 44 -14.178 -6.187 0.899 1.00 0.00 C ATOM 611 C PRO A 44 -13.926 -4.897 0.072 1.00 0.00 C ATOM 612 O PRO A 44 -14.866 -4.374 -0.540 1.00 0.00 O ATOM 613 CB PRO A 44 -15.405 -5.959 1.779 1.00 0.00 C ATOM 614 CG PRO A 44 -14.866 -5.261 3.011 1.00 0.00 C ATOM 615 CD PRO A 44 -13.373 -5.550 3.065 1.00 0.00 C ATOM 0 HA PRO A 44 -14.215 -6.976 0.148 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -16.150 -5.347 1.270 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -15.889 -6.901 2.037 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -15.050 -4.188 2.958 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -15.363 -5.626 3.910 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -12.780 -4.642 2.954 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -13.082 -6.007 4.011 1.00 0.00 H new ATOM 623 N SER A 45 -12.698 -4.412 0.004 1.00 0.00 N ATOM 624 CA SER A 45 -12.454 -3.125 -0.644 1.00 0.00 C ATOM 625 C SER A 45 -11.053 -3.015 -1.268 1.00 0.00 C ATOM 626 O SER A 45 -10.149 -3.796 -0.951 1.00 0.00 O ATOM 627 CB SER A 45 -12.676 -2.011 0.389 1.00 0.00 C ATOM 628 OG SER A 45 -11.963 -2.298 1.593 1.00 0.00 O ATOM 0 H SER A 45 -11.869 -4.873 0.378 1.00 0.00 H new ATOM 0 HA SER A 45 -13.154 -3.027 -1.474 1.00 0.00 H new ATOM 0 HB2 SER A 45 -12.344 -1.057 -0.019 1.00 0.00 H new ATOM 0 HB3 SER A 45 -13.740 -1.912 0.604 1.00 0.00 H new ATOM 0 HG SER A 45 -12.113 -1.578 2.241 1.00 0.00 H new ATOM 634 N VAL A 46 -10.886 -2.063 -2.170 1.00 0.00 N ATOM 635 CA VAL A 46 -9.589 -1.782 -2.744 1.00 0.00 C ATOM 636 C VAL A 46 -8.753 -1.109 -1.676 1.00 0.00 C ATOM 637 O VAL A 46 -8.962 0.059 -1.360 1.00 0.00 O ATOM 638 CB VAL A 46 -9.683 -0.868 -3.990 1.00 0.00 C ATOM 639 CG1 VAL A 46 -8.296 -0.572 -4.539 1.00 0.00 C ATOM 640 CG2 VAL A 46 -10.542 -1.517 -5.062 1.00 0.00 C ATOM 0 H VAL A 46 -11.639 -1.471 -2.520 1.00 0.00 H new ATOM 0 HA VAL A 46 -9.138 -2.717 -3.075 1.00 0.00 H new ATOM 0 HB VAL A 46 -10.148 0.071 -3.691 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -8.381 0.072 -5.415 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -7.702 -0.070 -3.776 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -7.809 -1.506 -4.821 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -10.597 -0.861 -5.931 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -10.101 -2.470 -5.354 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -11.545 -1.687 -4.671 1.00 0.00 H new ATOM 650 N LYS A 47 -7.847 -1.842 -1.113 1.00 0.00 N ATOM 651 CA LYS A 47 -7.083 -1.370 0.000 1.00 0.00 C ATOM 652 C LYS A 47 -5.682 -1.050 -0.475 1.00 0.00 C ATOM 653 O LYS A 47 -5.310 -1.426 -1.578 1.00 0.00 O ATOM 654 CB LYS A 47 -7.081 -2.465 1.089 1.00 0.00 C ATOM 655 CG LYS A 47 -6.573 -2.046 2.474 1.00 0.00 C ATOM 656 CD LYS A 47 -7.388 -0.887 3.061 1.00 0.00 C ATOM 657 CE LYS A 47 -8.895 -1.177 3.087 1.00 0.00 C ATOM 658 NZ LYS A 47 -9.243 -2.365 3.885 1.00 0.00 N ATOM 0 H LYS A 47 -7.614 -2.789 -1.412 1.00 0.00 H new ATOM 0 HA LYS A 47 -7.513 -0.463 0.424 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -8.098 -2.841 1.197 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -6.469 -3.296 0.737 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -6.619 -2.900 3.150 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -5.526 -1.752 2.402 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -7.044 -0.683 4.075 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -7.205 0.014 2.475 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -9.418 -0.310 3.490 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -9.249 -1.317 2.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -10.273 -2.508 3.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -8.769 -3.201 3.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -8.933 -2.226 4.868 1.00 0.00 H new ATOM 672 N CYS A 48 -4.929 -0.343 0.304 1.00 0.00 N ATOM 673 CA CYS A 48 -3.588 -0.038 -0.083 1.00 0.00 C ATOM 674 C CYS A 48 -2.650 -0.985 0.617 1.00 0.00 C ATOM 675 O CYS A 48 -2.768 -1.225 1.836 1.00 0.00 O ATOM 676 CB CYS A 48 -3.231 1.410 0.222 1.00 0.00 C ATOM 677 SG CYS A 48 -1.588 1.926 -0.375 1.00 0.00 S ATOM 0 H CYS A 48 -5.216 0.033 1.208 1.00 0.00 H new ATOM 0 HA CYS A 48 -3.495 -0.163 -1.162 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.985 2.058 -0.223 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.276 1.563 1.300 1.00 0.00 H new ATOM 682 N PHE A 49 -1.776 -1.554 -0.141 1.00 0.00 N ATOM 683 CA PHE A 49 -0.801 -2.468 0.349 1.00 0.00 C ATOM 684 C PHE A 49 0.564 -1.893 0.106 1.00 0.00 C ATOM 685 O PHE A 49 0.897 -1.530 -1.024 1.00 0.00 O ATOM 686 CB PHE A 49 -0.933 -3.838 -0.337 1.00 0.00 C ATOM 687 CG PHE A 49 -2.139 -4.645 0.084 1.00 0.00 C ATOM 688 CD1 PHE A 49 -3.414 -4.314 -0.343 1.00 0.00 C ATOM 689 CD2 PHE A 49 -1.984 -5.751 0.897 1.00 0.00 C ATOM 690 CE1 PHE A 49 -4.505 -5.066 0.038 1.00 0.00 C ATOM 691 CE2 PHE A 49 -3.067 -6.504 1.284 1.00 0.00 C ATOM 692 CZ PHE A 49 -4.329 -6.161 0.854 1.00 0.00 C ATOM 0 H PHE A 49 -1.718 -1.392 -1.146 1.00 0.00 H new ATOM 0 HA PHE A 49 -0.957 -2.619 1.417 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -0.974 -3.686 -1.416 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -0.034 -4.420 -0.131 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -3.556 -3.456 -0.983 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -0.996 -6.029 1.234 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -5.494 -4.797 -0.302 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -2.928 -7.363 1.924 1.00 0.00 H new ATOM 0 HZ PHE A 49 -5.181 -6.751 1.157 1.00 0.00 H new ATOM 702 N CYS A 50 1.337 -1.787 1.147 1.00 0.00 N ATOM 703 CA CYS A 50 2.660 -1.259 1.052 1.00 0.00 C ATOM 704 C CYS A 50 3.578 -2.316 0.487 1.00 0.00 C ATOM 705 O CYS A 50 3.523 -3.480 0.888 1.00 0.00 O ATOM 706 CB CYS A 50 3.144 -0.715 2.400 1.00 0.00 C ATOM 707 SG CYS A 50 2.194 0.746 2.989 1.00 0.00 S ATOM 0 H CYS A 50 1.063 -2.067 2.089 1.00 0.00 H new ATOM 0 HA CYS A 50 2.663 -0.408 0.371 1.00 0.00 H new ATOM 0 HB2 CYS A 50 3.077 -1.506 3.147 1.00 0.00 H new ATOM 0 HB3 CYS A 50 4.196 -0.444 2.316 1.00 0.00 H new ATOM 712 N LYS A 51 4.381 -1.931 -0.455 1.00 0.00 N ATOM 713 CA LYS A 51 5.200 -2.863 -1.169 1.00 0.00 C ATOM 714 C LYS A 51 6.597 -2.841 -0.590 1.00 0.00 C ATOM 715 O LYS A 51 7.345 -1.876 -0.771 1.00 0.00 O ATOM 716 CB LYS A 51 5.206 -2.501 -2.662 1.00 0.00 C ATOM 717 CG LYS A 51 3.797 -2.300 -3.247 1.00 0.00 C ATOM 718 CD LYS A 51 3.829 -1.987 -4.737 1.00 0.00 C ATOM 719 CE LYS A 51 4.016 -3.237 -5.589 1.00 0.00 C ATOM 720 NZ LYS A 51 2.787 -4.070 -5.635 1.00 0.00 N ATOM 0 H LYS A 51 4.488 -0.961 -0.752 1.00 0.00 H new ATOM 0 HA LYS A 51 4.802 -3.873 -1.068 1.00 0.00 H new ATOM 0 HB2 LYS A 51 5.784 -1.588 -2.805 1.00 0.00 H new ATOM 0 HB3 LYS A 51 5.713 -3.290 -3.218 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.205 -3.200 -3.080 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.299 -1.488 -2.718 1.00 0.00 H new ATOM 0 HD2 LYS A 51 2.900 -1.492 -5.022 1.00 0.00 H new ATOM 0 HD3 LYS A 51 4.639 -1.287 -4.941 1.00 0.00 H new ATOM 0 HE2 LYS A 51 4.295 -2.947 -6.602 1.00 0.00 H new ATOM 0 HE3 LYS A 51 4.840 -3.828 -5.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 2.924 -4.854 -6.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 2.592 -4.453 -4.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 1.984 -3.487 -5.945 1.00 0.00 H new ATOM 734 N ARG A 52 6.933 -3.868 0.147 1.00 0.00 N ATOM 735 CA ARG A 52 8.225 -3.929 0.788 1.00 0.00 C ATOM 736 C ARG A 52 9.222 -4.682 -0.045 1.00 0.00 C ATOM 737 O ARG A 52 8.854 -5.551 -0.837 1.00 0.00 O ATOM 738 CB ARG A 52 8.168 -4.567 2.171 1.00 0.00 C ATOM 739 CG ARG A 52 7.708 -6.012 2.181 1.00 0.00 C ATOM 740 CD ARG A 52 8.183 -6.715 3.433 1.00 0.00 C ATOM 741 NE ARG A 52 9.656 -6.781 3.463 1.00 0.00 N ATOM 742 CZ ARG A 52 10.397 -7.315 4.436 1.00 0.00 C ATOM 743 NH1 ARG A 52 9.821 -7.805 5.529 1.00 0.00 N ATOM 744 NH2 ARG A 52 11.722 -7.335 4.317 1.00 0.00 N ATOM 0 H ARG A 52 6.332 -4.674 0.319 1.00 0.00 H new ATOM 0 HA ARG A 52 8.542 -2.892 0.896 1.00 0.00 H new ATOM 0 HB2 ARG A 52 9.158 -4.511 2.623 1.00 0.00 H new ATOM 0 HB3 ARG A 52 7.497 -3.981 2.800 1.00 0.00 H new ATOM 0 HG2 ARG A 52 6.620 -6.053 2.125 1.00 0.00 H new ATOM 0 HG3 ARG A 52 8.092 -6.527 1.301 1.00 0.00 H new ATOM 0 HD2 ARG A 52 7.819 -6.186 4.314 1.00 0.00 H new ATOM 0 HD3 ARG A 52 7.767 -7.722 3.471 1.00 0.00 H new ATOM 0 HE ARG A 52 10.154 -6.382 2.667 1.00 0.00 H new ATOM 0 HH11 ARG A 52 8.806 -7.774 5.628 1.00 0.00 H new ATOM 0 HH12 ARG A 52 10.394 -8.212 6.269 1.00 0.00 H new ATOM 0 HH21 ARG A 52 12.165 -6.944 3.486 1.00 0.00 H new ATOM 0 HH22 ARG A 52 12.294 -7.742 5.057 1.00 0.00 H new ATOM 758 N GLN A 53 10.471 -4.358 0.163 1.00 0.00 N ATOM 759 CA GLN A 53 11.576 -5.000 -0.487 1.00 0.00 C ATOM 760 C GLN A 53 11.736 -6.417 0.046 1.00 0.00 C ATOM 761 O GLN A 53 11.790 -6.629 1.270 1.00 0.00 O ATOM 762 CB GLN A 53 12.846 -4.196 -0.214 1.00 0.00 C ATOM 763 CG GLN A 53 12.783 -2.774 -0.733 1.00 0.00 C ATOM 764 CD GLN A 53 13.995 -1.937 -0.371 1.00 0.00 C ATOM 765 OE1 GLN A 53 15.118 -2.434 -0.242 1.00 0.00 O ATOM 766 NE2 GLN A 53 13.776 -0.667 -0.182 1.00 0.00 N ATOM 0 H GLN A 53 10.752 -3.619 0.808 1.00 0.00 H new ATOM 0 HA GLN A 53 11.395 -5.047 -1.561 1.00 0.00 H new ATOM 0 HB2 GLN A 53 13.029 -4.175 0.860 1.00 0.00 H new ATOM 0 HB3 GLN A 53 13.694 -4.705 -0.672 1.00 0.00 H new ATOM 0 HG2 GLN A 53 12.680 -2.797 -1.818 1.00 0.00 H new ATOM 0 HG3 GLN A 53 11.889 -2.292 -0.338 1.00 0.00 H new ATOM 0 HE21 GLN A 53 12.836 -0.289 -0.297 1.00 0.00 H new ATOM 0 HE22 GLN A 53 14.545 -0.050 0.081 1.00 0.00 H new ATOM 775 N CYS A 54 11.742 -7.367 -0.841 1.00 0.00 N ATOM 776 CA CYS A 54 11.962 -8.745 -0.487 1.00 0.00 C ATOM 777 C CYS A 54 13.120 -9.321 -1.309 1.00 0.00 C ATOM 778 O CYS A 54 12.896 -9.922 -2.377 1.00 0.00 O ATOM 779 CB CYS A 54 10.678 -9.559 -0.659 1.00 0.00 C ATOM 780 SG CYS A 54 9.306 -8.990 0.411 1.00 0.00 S ATOM 781 OXT CYS A 54 14.290 -9.141 -0.900 1.00 0.00 O ATOM 0 H CYS A 54 11.594 -7.211 -1.838 1.00 0.00 H new ATOM 0 HA CYS A 54 12.240 -8.803 0.565 1.00 0.00 H new ATOM 0 HB2 CYS A 54 10.361 -9.508 -1.701 1.00 0.00 H new ATOM 0 HB3 CYS A 54 10.889 -10.606 -0.441 1.00 0.00 H new