USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 336 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 32 CYS SG : rot -72:sc= -1.48! USER MOD Set 1.2: A 41 CYS SG : rot -11:sc= -9.61! USER MOD Set 2.1: A 37 THR OG1 : rot -60:sc= 0.706 USER MOD Set 2.2: A 43 HIS :FLIP no HD1:sc= -11.7! C(o=-12!,f=-11!) USER MOD Set 3.1: A 16 HIS : no HD1:sc= -10.9! C(o=-15!,f=-15!) USER MOD Set 3.2: A 36 TYR OH : rot 130:sc= -4.25! USER MOD Set 4.1: A 14 CYS SG : rot -151:sc= -0.545! USER MOD Set 4.2: A 30 CYS SG : rot -152:sc= 0.567! USER MOD Set 5.1: A 6 CYS SG : rot 147:sc= 0.00813! USER MOD Set 5.2: A 19 CYS SG : rot -79:sc= -1.05! USER MOD Set 6.1: A 1 VAL N :NH3+ 138:sc= -1.83! (180deg=-2.67!) USER MOD Set 6.2: A 2 SER OG : rot 180:sc= -0.121 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.679 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= -0.0823 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 149:sc= 0 (180deg=-0.656) USER MOD Single : A 11 ASN : amide:sc= -0.47 X(o=-0.47,f=-0.087) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN :FLIP amide:sc= -0.207 F(o=-0.97,f=-0.21) USER MOD Single : A 21 TYR OH : rot 30:sc= -0.267 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 56:sc= 0.544 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 ASN :FLIP amide:sc= -1.55! C(o=-2.3!,f=-1.6!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -10.991 12.396 -3.654 1.00 0.00 N ATOM 2 CA VAL A 1 -10.242 11.889 -4.839 1.00 0.00 C ATOM 3 C VAL A 1 -8.830 12.481 -4.864 1.00 0.00 C ATOM 4 O VAL A 1 -8.369 12.970 -5.876 1.00 0.00 O ATOM 5 CB VAL A 1 -11.045 12.365 -6.049 1.00 0.00 C ATOM 6 CG1 VAL A 1 -12.410 11.675 -6.061 1.00 0.00 C ATOM 7 CG2 VAL A 1 -11.243 13.881 -5.963 1.00 0.00 C ATOM 0 H1 VAL A 1 -11.965 12.629 -3.933 1.00 0.00 H new ATOM 0 H2 VAL A 1 -11.008 11.664 -2.915 1.00 0.00 H new ATOM 0 H3 VAL A 1 -10.523 13.248 -3.286 1.00 0.00 H new ATOM 0 HA VAL A 1 -10.132 10.805 -4.825 1.00 0.00 H new ATOM 0 HB VAL A 1 -10.505 12.118 -6.963 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -12.982 12.015 -6.924 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -12.271 10.595 -6.120 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -12.951 11.922 -5.147 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -11.816 14.223 -6.825 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -11.783 14.126 -5.049 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -10.271 14.375 -5.954 1.00 0.00 H new ATOM 19 N SER A 2 -8.141 12.439 -3.756 1.00 0.00 N ATOM 20 CA SER A 2 -6.759 12.999 -3.714 1.00 0.00 C ATOM 21 C SER A 2 -5.865 12.131 -2.824 1.00 0.00 C ATOM 22 O SER A 2 -6.052 12.055 -1.626 1.00 0.00 O ATOM 23 CB SER A 2 -6.914 14.396 -3.117 1.00 0.00 C ATOM 24 OG SER A 2 -8.267 14.814 -3.241 1.00 0.00 O ATOM 0 H SER A 2 -8.475 12.041 -2.878 1.00 0.00 H new ATOM 0 HA SER A 2 -6.295 13.028 -4.700 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.618 14.390 -2.068 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.256 15.098 -3.630 1.00 0.00 H new ATOM 0 HG SER A 2 -8.369 15.710 -2.857 1.00 0.00 H new ATOM 30 N ILE A 3 -4.896 11.475 -3.402 1.00 0.00 N ATOM 31 CA ILE A 3 -3.992 10.612 -2.591 1.00 0.00 C ATOM 32 C ILE A 3 -2.609 11.259 -2.471 1.00 0.00 C ATOM 33 O ILE A 3 -2.354 12.309 -3.026 1.00 0.00 O ATOM 34 CB ILE A 3 -3.904 9.299 -3.367 1.00 0.00 C ATOM 35 CG1 ILE A 3 -3.242 8.234 -2.491 1.00 0.00 C ATOM 36 CG2 ILE A 3 -3.070 9.509 -4.632 1.00 0.00 C ATOM 37 CD1 ILE A 3 -3.961 6.898 -2.684 1.00 0.00 C ATOM 0 H ILE A 3 -4.692 11.500 -4.401 1.00 0.00 H new ATOM 0 HA ILE A 3 -4.361 10.464 -1.576 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.906 8.972 -3.643 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.189 8.134 -2.754 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.282 8.533 -1.444 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.007 8.572 -5.186 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.541 10.269 -5.256 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.067 9.836 -4.357 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.490 6.138 -2.060 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.008 7.004 -2.399 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -3.898 6.599 -3.730 1.00 0.00 H new ATOM 49 N THR A 4 -1.715 10.641 -1.747 1.00 0.00 N ATOM 50 CA THR A 4 -0.351 11.220 -1.590 1.00 0.00 C ATOM 51 C THR A 4 0.664 10.109 -1.308 1.00 0.00 C ATOM 52 O THR A 4 0.305 8.977 -1.055 1.00 0.00 O ATOM 53 CB THR A 4 -0.459 12.167 -0.394 1.00 0.00 C ATOM 54 OG1 THR A 4 -1.772 12.708 -0.339 1.00 0.00 O ATOM 55 CG2 THR A 4 0.557 13.300 -0.544 1.00 0.00 C ATOM 0 H THR A 4 -1.871 9.760 -1.258 1.00 0.00 H new ATOM 0 HA THR A 4 -0.014 11.737 -2.489 1.00 0.00 H new ATOM 0 HB THR A 4 -0.253 11.618 0.525 1.00 0.00 H new ATOM 0 HG1 THR A 4 -1.844 13.314 0.428 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.479 13.974 0.309 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.563 12.883 -0.586 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.354 13.852 -1.462 1.00 0.00 H new ATOM 63 N LYS A 5 1.930 10.423 -1.350 1.00 0.00 N ATOM 64 CA LYS A 5 2.965 9.382 -1.084 1.00 0.00 C ATOM 65 C LYS A 5 3.526 9.544 0.331 1.00 0.00 C ATOM 66 O LYS A 5 3.303 10.542 0.987 1.00 0.00 O ATOM 67 CB LYS A 5 4.056 9.632 -2.126 1.00 0.00 C ATOM 68 CG LYS A 5 4.547 8.294 -2.683 1.00 0.00 C ATOM 69 CD LYS A 5 6.034 8.400 -3.030 1.00 0.00 C ATOM 70 CE LYS A 5 6.203 9.197 -4.325 1.00 0.00 C ATOM 71 NZ LYS A 5 7.341 10.121 -4.059 1.00 0.00 N ATOM 0 H LYS A 5 2.293 11.354 -1.557 1.00 0.00 H new ATOM 0 HA LYS A 5 2.562 8.372 -1.152 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.667 10.253 -2.933 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.886 10.177 -1.676 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.389 7.503 -1.950 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.974 8.025 -3.570 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.573 8.888 -2.218 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.463 7.405 -3.145 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.416 8.540 -5.168 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.295 9.748 -4.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.520 10.703 -4.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.107 10.738 -3.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.192 9.568 -3.834 1.00 0.00 H new ATOM 85 N CYS A 6 4.253 8.570 0.807 1.00 0.00 N ATOM 86 CA CYS A 6 4.827 8.670 2.179 1.00 0.00 C ATOM 87 C CYS A 6 6.311 9.037 2.106 1.00 0.00 C ATOM 88 O CYS A 6 6.749 9.715 1.197 1.00 0.00 O ATOM 89 CB CYS A 6 4.649 7.278 2.785 1.00 0.00 C ATOM 90 SG CYS A 6 2.919 6.767 2.624 1.00 0.00 S ATOM 0 H CYS A 6 4.474 7.710 0.305 1.00 0.00 H new ATOM 0 HA CYS A 6 4.338 9.440 2.776 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.299 6.564 2.280 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.941 7.287 3.835 1.00 0.00 H new ATOM 0 HG CYS A 6 2.861 5.480 2.453 1.00 0.00 H new ATOM 95 N SER A 7 7.089 8.594 3.055 1.00 0.00 N ATOM 96 CA SER A 7 8.544 8.918 3.040 1.00 0.00 C ATOM 97 C SER A 7 9.359 7.695 3.470 1.00 0.00 C ATOM 98 O SER A 7 8.842 6.602 3.584 1.00 0.00 O ATOM 99 CB SER A 7 8.707 10.054 4.049 1.00 0.00 C ATOM 100 OG SER A 7 7.466 10.732 4.197 1.00 0.00 O ATOM 0 H SER A 7 6.780 8.021 3.841 1.00 0.00 H new ATOM 0 HA SER A 7 8.896 9.202 2.048 1.00 0.00 H new ATOM 0 HB2 SER A 7 9.035 9.658 5.010 1.00 0.00 H new ATOM 0 HB3 SER A 7 9.476 10.749 3.711 1.00 0.00 H new ATOM 0 HG SER A 7 7.566 11.460 4.845 1.00 0.00 H new ATOM 106 N SER A 8 10.631 7.870 3.709 1.00 0.00 N ATOM 107 CA SER A 8 11.475 6.716 4.131 1.00 0.00 C ATOM 108 C SER A 8 11.329 6.476 5.636 1.00 0.00 C ATOM 109 O SER A 8 12.058 5.704 6.225 1.00 0.00 O ATOM 110 CB SER A 8 12.906 7.127 3.790 1.00 0.00 C ATOM 111 OG SER A 8 13.319 8.162 4.671 1.00 0.00 O ATOM 0 H SER A 8 11.121 8.761 3.630 1.00 0.00 H new ATOM 0 HA SER A 8 11.187 5.790 3.633 1.00 0.00 H new ATOM 0 HB2 SER A 8 13.574 6.270 3.879 1.00 0.00 H new ATOM 0 HB3 SER A 8 12.962 7.469 2.757 1.00 0.00 H new ATOM 0 HG SER A 8 14.238 8.427 4.456 1.00 0.00 H new ATOM 117 N ASP A 9 10.392 7.134 6.264 1.00 0.00 N ATOM 118 CA ASP A 9 10.202 6.943 7.730 1.00 0.00 C ATOM 119 C ASP A 9 8.766 6.500 8.024 1.00 0.00 C ATOM 120 O ASP A 9 8.279 6.633 9.130 1.00 0.00 O ATOM 121 CB ASP A 9 10.475 8.316 8.347 1.00 0.00 C ATOM 122 CG ASP A 9 11.843 8.821 7.886 1.00 0.00 C ATOM 123 OD1 ASP A 9 12.836 8.247 8.303 1.00 0.00 O ATOM 124 OD2 ASP A 9 11.875 9.774 7.124 1.00 0.00 O ATOM 0 H ASP A 9 9.751 7.795 5.825 1.00 0.00 H new ATOM 0 HA ASP A 9 10.861 6.175 8.135 1.00 0.00 H new ATOM 0 HB2 ASP A 9 9.697 9.020 8.051 1.00 0.00 H new ATOM 0 HB3 ASP A 9 10.448 8.249 9.435 1.00 0.00 H new ATOM 129 N MET A 10 8.084 5.974 7.043 1.00 0.00 N ATOM 130 CA MET A 10 6.680 5.524 7.268 1.00 0.00 C ATOM 131 C MET A 10 6.375 4.289 6.416 1.00 0.00 C ATOM 132 O MET A 10 5.234 3.990 6.125 1.00 0.00 O ATOM 133 CB MET A 10 5.811 6.705 6.832 1.00 0.00 C ATOM 134 CG MET A 10 4.398 6.534 7.392 1.00 0.00 C ATOM 135 SD MET A 10 3.641 8.160 7.628 1.00 0.00 S ATOM 136 CE MET A 10 1.950 7.581 7.918 1.00 0.00 C ATOM 0 H MET A 10 8.438 5.836 6.096 1.00 0.00 H new ATOM 0 HA MET A 10 6.498 5.245 8.306 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.244 7.640 7.188 1.00 0.00 H new ATOM 0 HB3 MET A 10 5.778 6.763 5.744 1.00 0.00 H new ATOM 0 HG2 MET A 10 3.795 5.936 6.709 1.00 0.00 H new ATOM 0 HG3 MET A 10 4.434 5.997 8.340 1.00 0.00 H new ATOM 0 HE1 MET A 10 1.441 8.268 8.593 1.00 0.00 H new ATOM 0 HE2 MET A 10 1.413 7.538 6.971 1.00 0.00 H new ATOM 0 HE3 MET A 10 1.977 6.587 8.365 1.00 0.00 H new ATOM 146 N ASN A 11 7.388 3.569 6.016 1.00 0.00 N ATOM 147 CA ASN A 11 7.153 2.353 5.184 1.00 0.00 C ATOM 148 C ASN A 11 7.654 1.106 5.917 1.00 0.00 C ATOM 149 O ASN A 11 8.818 0.763 5.853 1.00 0.00 O ATOM 150 CB ASN A 11 7.961 2.586 3.907 1.00 0.00 C ATOM 151 CG ASN A 11 7.862 1.352 3.007 1.00 0.00 C ATOM 152 OD1 ASN A 11 8.483 0.342 3.271 1.00 0.00 O ATOM 153 ND2 ASN A 11 7.101 1.392 1.947 1.00 0.00 N ATOM 0 H ASN A 11 8.365 3.769 6.228 1.00 0.00 H new ATOM 0 HA ASN A 11 6.095 2.194 4.974 1.00 0.00 H new ATOM 0 HB2 ASN A 11 7.585 3.464 3.381 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.003 2.785 4.155 1.00 0.00 H new ATOM 0 HD21 ASN A 11 7.028 0.575 1.341 1.00 0.00 H new ATOM 0 HD22 ASN A 11 6.579 2.240 1.725 1.00 0.00 H new ATOM 160 N GLY A 12 6.785 0.426 6.614 1.00 0.00 N ATOM 161 CA GLY A 12 7.214 -0.797 7.351 1.00 0.00 C ATOM 162 C GLY A 12 6.014 -1.724 7.551 1.00 0.00 C ATOM 163 O GLY A 12 5.953 -2.479 8.501 1.00 0.00 O ATOM 0 H GLY A 12 5.797 0.664 6.705 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.996 -1.313 6.795 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.638 -0.522 8.317 1.00 0.00 H new ATOM 167 N TYR A 13 5.059 -1.676 6.663 1.00 0.00 N ATOM 168 CA TYR A 13 3.865 -2.559 6.807 1.00 0.00 C ATOM 169 C TYR A 13 3.695 -3.429 5.558 1.00 0.00 C ATOM 170 O TYR A 13 3.747 -4.641 5.622 1.00 0.00 O ATOM 171 CB TYR A 13 2.679 -1.603 6.966 1.00 0.00 C ATOM 172 CG TYR A 13 1.392 -2.354 6.725 1.00 0.00 C ATOM 173 CD1 TYR A 13 1.085 -3.470 7.508 1.00 0.00 C ATOM 174 CD2 TYR A 13 0.509 -1.933 5.724 1.00 0.00 C ATOM 175 CE1 TYR A 13 -0.104 -4.170 7.290 1.00 0.00 C ATOM 176 CE2 TYR A 13 -0.683 -2.635 5.506 1.00 0.00 C ATOM 177 CZ TYR A 13 -0.989 -3.753 6.290 1.00 0.00 C ATOM 178 OH TYR A 13 -2.163 -4.446 6.075 1.00 0.00 O ATOM 0 H TYR A 13 5.053 -1.066 5.846 1.00 0.00 H new ATOM 0 HA TYR A 13 3.954 -3.239 7.655 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.678 -1.170 7.967 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.768 -0.776 6.261 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.767 -3.791 8.281 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.746 -1.069 5.121 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.340 -5.034 7.894 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.366 -2.314 4.733 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.663 -4.024 5.345 1.00 0.00 H new ATOM 188 N CYS A 14 3.489 -2.820 4.422 1.00 0.00 N ATOM 189 CA CYS A 14 3.312 -3.614 3.173 1.00 0.00 C ATOM 190 C CYS A 14 4.663 -3.833 2.485 1.00 0.00 C ATOM 191 O CYS A 14 5.332 -2.896 2.098 1.00 0.00 O ATOM 192 CB CYS A 14 2.394 -2.766 2.294 1.00 0.00 C ATOM 193 SG CYS A 14 3.182 -1.171 1.960 1.00 0.00 S ATOM 0 H CYS A 14 3.436 -1.808 4.305 1.00 0.00 H new ATOM 0 HA CYS A 14 2.894 -4.602 3.368 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.188 -3.285 1.358 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.436 -2.613 2.791 1.00 0.00 H new ATOM 0 HG CYS A 14 2.268 -0.266 1.771 1.00 0.00 H new ATOM 198 N LEU A 15 5.065 -5.064 2.328 1.00 0.00 N ATOM 199 CA LEU A 15 6.370 -5.344 1.661 1.00 0.00 C ATOM 200 C LEU A 15 6.207 -5.272 0.141 1.00 0.00 C ATOM 201 O LEU A 15 7.038 -4.726 -0.558 1.00 0.00 O ATOM 202 CB LEU A 15 6.741 -6.769 2.081 1.00 0.00 C ATOM 203 CG LEU A 15 6.845 -6.865 3.603 1.00 0.00 C ATOM 204 CD1 LEU A 15 7.597 -8.142 3.980 1.00 0.00 C ATOM 205 CD2 LEU A 15 7.599 -5.650 4.150 1.00 0.00 C ATOM 0 H LEU A 15 4.547 -5.889 2.632 1.00 0.00 H new ATOM 0 HA LEU A 15 7.136 -4.622 1.943 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.990 -7.470 1.716 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.690 -7.054 1.626 1.00 0.00 H new ATOM 0 HG LEU A 15 5.843 -6.888 4.032 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.673 -8.213 5.065 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.058 -9.008 3.596 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.597 -8.116 3.548 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.670 -5.724 5.235 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.601 -5.621 3.722 1.00 0.00 H new ATOM 0 HD23 LEU A 15 7.064 -4.739 3.883 1.00 0.00 H new ATOM 217 N HIS A 16 5.146 -5.829 -0.375 1.00 0.00 N ATOM 218 CA HIS A 16 4.934 -5.805 -1.854 1.00 0.00 C ATOM 219 C HIS A 16 3.647 -5.046 -2.196 1.00 0.00 C ATOM 220 O HIS A 16 2.610 -5.635 -2.432 1.00 0.00 O ATOM 221 CB HIS A 16 4.816 -7.278 -2.268 1.00 0.00 C ATOM 222 CG HIS A 16 5.801 -8.103 -1.485 1.00 0.00 C ATOM 223 ND1 HIS A 16 5.588 -8.426 -0.157 1.00 0.00 N ATOM 224 CD2 HIS A 16 7.014 -8.655 -1.817 1.00 0.00 C ATOM 225 CE1 HIS A 16 6.646 -9.138 0.264 1.00 0.00 C ATOM 226 NE2 HIS A 16 7.547 -9.309 -0.708 1.00 0.00 N ATOM 0 H HIS A 16 4.417 -6.299 0.161 1.00 0.00 H new ATOM 0 HA HIS A 16 5.747 -5.300 -2.376 1.00 0.00 H new ATOM 0 HB2 HIS A 16 3.802 -7.637 -2.089 1.00 0.00 H new ATOM 0 HB3 HIS A 16 5.007 -7.382 -3.336 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.483 -8.592 -2.788 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.755 -9.525 1.266 1.00 0.00 H new ATOM 0 HE2 HIS A 16 8.434 -9.810 -0.651 1.00 0.00 H new ATOM 234 N GLY A 17 3.706 -3.741 -2.223 1.00 0.00 N ATOM 235 CA GLY A 17 2.490 -2.944 -2.550 1.00 0.00 C ATOM 236 C GLY A 17 2.877 -1.477 -2.751 1.00 0.00 C ATOM 237 O GLY A 17 3.962 -1.059 -2.399 1.00 0.00 O ATOM 0 H GLY A 17 4.545 -3.193 -2.032 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.019 -3.333 -3.453 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.759 -3.031 -1.746 1.00 0.00 H new ATOM 241 N GLN A 18 1.999 -0.691 -3.313 1.00 0.00 N ATOM 242 CA GLN A 18 2.322 0.750 -3.533 1.00 0.00 C ATOM 243 C GLN A 18 2.106 1.542 -2.241 1.00 0.00 C ATOM 244 O GLN A 18 1.257 1.217 -1.436 1.00 0.00 O ATOM 245 CB GLN A 18 1.348 1.224 -4.615 1.00 0.00 C ATOM 246 CG GLN A 18 1.630 0.487 -5.927 1.00 0.00 C ATOM 247 CD GLN A 18 0.325 -0.096 -6.471 1.00 0.00 C ATOM 248 OE1 GLN A 18 -0.700 0.692 -6.656 1.00 0.00 O flip ATOM 249 NE2 GLN A 18 0.236 -1.279 -6.729 1.00 0.00 N flip ATOM 0 H GLN A 18 1.074 -0.982 -3.629 1.00 0.00 H new ATOM 0 HA GLN A 18 3.361 0.894 -3.831 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.321 1.041 -4.298 1.00 0.00 H new ATOM 0 HB3 GLN A 18 1.449 2.299 -4.762 1.00 0.00 H new ATOM 0 HG2 GLN A 18 2.067 1.171 -6.655 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.356 -0.309 -5.761 1.00 0.00 H new ATOM 0 HE21 GLN A 18 1.037 -1.894 -6.584 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.639 -1.658 -7.090 1.00 0.00 H new ATOM 258 N CYS A 19 2.870 2.582 -2.040 1.00 0.00 N ATOM 259 CA CYS A 19 2.709 3.398 -0.801 1.00 0.00 C ATOM 260 C CYS A 19 1.966 4.699 -1.116 1.00 0.00 C ATOM 261 O CYS A 19 2.416 5.506 -1.905 1.00 0.00 O ATOM 262 CB CYS A 19 4.136 3.693 -0.337 1.00 0.00 C ATOM 263 SG CYS A 19 4.100 4.341 1.353 1.00 0.00 S ATOM 0 H CYS A 19 3.598 2.902 -2.679 1.00 0.00 H new ATOM 0 HA CYS A 19 2.129 2.881 -0.037 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.738 2.785 -0.377 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.605 4.416 -1.005 1.00 0.00 H new ATOM 0 HG CYS A 19 3.771 5.599 1.329 1.00 0.00 H new ATOM 268 N ILE A 20 0.832 4.911 -0.504 1.00 0.00 N ATOM 269 CA ILE A 20 0.061 6.161 -0.768 1.00 0.00 C ATOM 270 C ILE A 20 -0.588 6.670 0.523 1.00 0.00 C ATOM 271 O ILE A 20 -0.390 6.123 1.590 1.00 0.00 O ATOM 272 CB ILE A 20 -1.016 5.765 -1.781 1.00 0.00 C ATOM 273 CG1 ILE A 20 -1.738 4.506 -1.293 1.00 0.00 C ATOM 274 CG2 ILE A 20 -0.383 5.510 -3.152 1.00 0.00 C ATOM 275 CD1 ILE A 20 -0.927 3.250 -1.641 1.00 0.00 C ATOM 0 H ILE A 20 0.406 4.273 0.168 1.00 0.00 H new ATOM 0 HA ILE A 20 0.700 6.961 -1.142 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.735 6.579 -1.876 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.889 4.561 -0.215 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.726 4.446 -1.750 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.159 5.229 -3.864 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.115 6.416 -3.497 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.346 4.703 -3.072 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.456 2.365 -1.286 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.799 3.187 -2.722 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.051 3.304 -1.163 1.00 0.00 H new ATOM 287 N TYR A 21 -1.369 7.713 0.431 1.00 0.00 N ATOM 288 CA TYR A 21 -2.036 8.261 1.647 1.00 0.00 C ATOM 289 C TYR A 21 -3.440 8.759 1.286 1.00 0.00 C ATOM 290 O TYR A 21 -3.615 9.541 0.374 1.00 0.00 O ATOM 291 CB TYR A 21 -1.146 9.422 2.098 1.00 0.00 C ATOM 292 CG TYR A 21 -1.923 10.332 3.022 1.00 0.00 C ATOM 293 CD1 TYR A 21 -2.738 11.337 2.489 1.00 0.00 C ATOM 294 CD2 TYR A 21 -1.829 10.169 4.410 1.00 0.00 C ATOM 295 CE1 TYR A 21 -3.459 12.179 3.342 1.00 0.00 C ATOM 296 CE2 TYR A 21 -2.551 11.012 5.263 1.00 0.00 C ATOM 297 CZ TYR A 21 -3.367 12.018 4.729 1.00 0.00 C ATOM 298 OH TYR A 21 -4.078 12.849 5.570 1.00 0.00 O ATOM 0 H TYR A 21 -1.574 8.210 -0.436 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.153 7.516 2.434 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.263 9.038 2.608 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -0.795 9.982 1.231 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.810 11.463 1.419 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.200 9.394 4.822 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.088 12.954 2.930 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.479 10.887 6.333 1.00 0.00 H new ATOM 0 HH TYR A 21 -4.902 13.138 5.125 1.00 0.00 H new ATOM 308 N LEU A 22 -4.442 8.305 1.989 1.00 0.00 N ATOM 309 CA LEU A 22 -5.827 8.746 1.676 1.00 0.00 C ATOM 310 C LEU A 22 -6.106 10.130 2.259 1.00 0.00 C ATOM 311 O LEU A 22 -5.832 10.403 3.410 1.00 0.00 O ATOM 312 CB LEU A 22 -6.732 7.695 2.317 1.00 0.00 C ATOM 313 CG LEU A 22 -7.362 6.862 1.213 1.00 0.00 C ATOM 314 CD1 LEU A 22 -6.269 6.351 0.275 1.00 0.00 C ATOM 315 CD2 LEU A 22 -8.118 5.682 1.824 1.00 0.00 C ATOM 0 H LEU A 22 -4.359 7.649 2.765 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.993 8.829 0.602 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.156 7.059 2.990 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.505 8.176 2.917 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.062 7.477 0.648 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -6.720 5.753 -0.517 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.742 7.198 -0.164 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.565 5.737 0.837 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.568 5.087 1.029 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -7.426 5.062 2.393 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -8.900 6.054 2.486 1.00 0.00 H new ATOM 327 N VAL A 23 -6.657 11.006 1.463 1.00 0.00 N ATOM 328 CA VAL A 23 -6.963 12.381 1.957 1.00 0.00 C ATOM 329 C VAL A 23 -8.377 12.431 2.543 1.00 0.00 C ATOM 330 O VAL A 23 -8.654 13.195 3.446 1.00 0.00 O ATOM 331 CB VAL A 23 -6.855 13.284 0.732 1.00 0.00 C ATOM 332 CG1 VAL A 23 -8.024 13.007 -0.212 1.00 0.00 C ATOM 333 CG2 VAL A 23 -6.894 14.746 1.181 1.00 0.00 C ATOM 0 H VAL A 23 -6.909 10.829 0.491 1.00 0.00 H new ATOM 0 HA VAL A 23 -6.281 12.693 2.748 1.00 0.00 H new ATOM 0 HB VAL A 23 -5.918 13.086 0.211 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -7.946 13.653 -1.087 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.998 11.964 -0.527 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.963 13.207 0.304 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.817 15.396 0.310 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -7.833 14.943 1.699 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.060 14.942 1.855 1.00 0.00 H new ATOM 343 N ASP A 24 -9.269 11.612 2.054 1.00 0.00 N ATOM 344 CA ASP A 24 -10.653 11.611 2.609 1.00 0.00 C ATOM 345 C ASP A 24 -10.652 10.840 3.930 1.00 0.00 C ATOM 346 O ASP A 24 -11.559 10.942 4.732 1.00 0.00 O ATOM 347 CB ASP A 24 -11.504 10.892 1.561 1.00 0.00 C ATOM 348 CG ASP A 24 -10.943 9.490 1.321 1.00 0.00 C ATOM 349 OD1 ASP A 24 -11.234 8.612 2.116 1.00 0.00 O ATOM 350 OD2 ASP A 24 -10.230 9.317 0.346 1.00 0.00 O ATOM 0 H ASP A 24 -9.101 10.947 1.299 1.00 0.00 H new ATOM 0 HA ASP A 24 -11.036 12.612 2.808 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -12.538 10.828 1.899 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -11.507 11.458 0.629 1.00 0.00 H new ATOM 355 N MET A 25 -9.611 10.089 4.161 1.00 0.00 N ATOM 356 CA MET A 25 -9.485 9.317 5.424 1.00 0.00 C ATOM 357 C MET A 25 -8.019 9.342 5.849 1.00 0.00 C ATOM 358 O MET A 25 -7.351 8.329 5.861 1.00 0.00 O ATOM 359 CB MET A 25 -9.926 7.894 5.075 1.00 0.00 C ATOM 360 CG MET A 25 -11.432 7.755 5.310 1.00 0.00 C ATOM 361 SD MET A 25 -11.722 6.776 6.804 1.00 0.00 S ATOM 362 CE MET A 25 -13.274 6.010 6.275 1.00 0.00 C ATOM 0 H MET A 25 -8.830 9.977 3.515 1.00 0.00 H new ATOM 0 HA MET A 25 -10.085 9.719 6.241 1.00 0.00 H new ATOM 0 HB2 MET A 25 -9.687 7.673 4.035 1.00 0.00 H new ATOM 0 HB3 MET A 25 -9.383 7.173 5.687 1.00 0.00 H new ATOM 0 HG2 MET A 25 -11.887 8.740 5.414 1.00 0.00 H new ATOM 0 HG3 MET A 25 -11.902 7.276 4.451 1.00 0.00 H new ATOM 0 HE1 MET A 25 -13.641 5.351 7.062 1.00 0.00 H new ATOM 0 HE2 MET A 25 -14.014 6.786 6.077 1.00 0.00 H new ATOM 0 HE3 MET A 25 -13.103 5.432 5.367 1.00 0.00 H new ATOM 372 N SER A 26 -7.518 10.515 6.163 1.00 0.00 N ATOM 373 CA SER A 26 -6.084 10.670 6.563 1.00 0.00 C ATOM 374 C SER A 26 -5.549 9.403 7.230 1.00 0.00 C ATOM 375 O SER A 26 -5.617 9.236 8.432 1.00 0.00 O ATOM 376 CB SER A 26 -6.074 11.842 7.541 1.00 0.00 C ATOM 377 OG SER A 26 -7.006 11.592 8.585 1.00 0.00 O ATOM 0 H SER A 26 -8.052 11.384 6.158 1.00 0.00 H new ATOM 0 HA SER A 26 -5.443 10.846 5.699 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.075 11.976 7.955 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.331 12.765 7.022 1.00 0.00 H new ATOM 0 HG SER A 26 -6.798 10.734 9.011 1.00 0.00 H new ATOM 383 N GLN A 27 -5.018 8.511 6.444 1.00 0.00 N ATOM 384 CA GLN A 27 -4.467 7.244 6.995 1.00 0.00 C ATOM 385 C GLN A 27 -3.493 6.630 5.987 1.00 0.00 C ATOM 386 O GLN A 27 -3.669 6.752 4.788 1.00 0.00 O ATOM 387 CB GLN A 27 -5.684 6.338 7.193 1.00 0.00 C ATOM 388 CG GLN A 27 -5.223 4.887 7.330 1.00 0.00 C ATOM 389 CD GLN A 27 -5.823 4.276 8.599 1.00 0.00 C ATOM 390 OE1 GLN A 27 -6.669 3.408 8.527 1.00 0.00 O ATOM 391 NE2 GLN A 27 -5.418 4.698 9.764 1.00 0.00 N ATOM 0 H GLN A 27 -4.941 8.607 5.431 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.919 7.390 7.926 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.235 6.641 8.083 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.365 6.436 6.348 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.532 4.313 6.457 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.135 4.843 7.372 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.707 5.427 9.823 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.812 4.299 10.616 1.00 0.00 H new ATOM 400 N ASN A 28 -2.469 5.975 6.457 1.00 0.00 N ATOM 401 CA ASN A 28 -1.489 5.358 5.518 1.00 0.00 C ATOM 402 C ASN A 28 -2.170 4.273 4.682 1.00 0.00 C ATOM 403 O ASN A 28 -2.528 3.224 5.179 1.00 0.00 O ATOM 404 CB ASN A 28 -0.407 4.752 6.412 1.00 0.00 C ATOM 405 CG ASN A 28 -1.060 3.892 7.495 1.00 0.00 C ATOM 406 OD1 ASN A 28 -1.153 4.356 8.712 1.00 0.00 O flip ATOM 407 ND2 ASN A 28 -1.491 2.786 7.233 1.00 0.00 N flip ATOM 0 H ASN A 28 -2.268 5.840 7.448 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.075 6.083 4.818 1.00 0.00 H new ATOM 0 HB2 ASN A 28 0.276 4.147 5.815 1.00 0.00 H new ATOM 0 HB3 ASN A 28 0.186 5.544 6.870 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -1.419 2.423 6.283 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -1.925 2.221 7.963 1.00 0.00 H new ATOM 414 N TYR A 29 -2.348 4.519 3.413 1.00 0.00 N ATOM 415 CA TYR A 29 -3.003 3.504 2.540 1.00 0.00 C ATOM 416 C TYR A 29 -1.939 2.726 1.765 1.00 0.00 C ATOM 417 O TYR A 29 -1.013 3.298 1.225 1.00 0.00 O ATOM 418 CB TYR A 29 -3.879 4.318 1.587 1.00 0.00 C ATOM 419 CG TYR A 29 -4.679 3.387 0.707 1.00 0.00 C ATOM 420 CD1 TYR A 29 -4.031 2.582 -0.236 1.00 0.00 C ATOM 421 CD2 TYR A 29 -6.072 3.333 0.836 1.00 0.00 C ATOM 422 CE1 TYR A 29 -4.775 1.723 -1.053 1.00 0.00 C ATOM 423 CE2 TYR A 29 -6.817 2.473 0.018 1.00 0.00 C ATOM 424 CZ TYR A 29 -6.168 1.669 -0.926 1.00 0.00 C ATOM 425 OH TYR A 29 -6.902 0.822 -1.731 1.00 0.00 O ATOM 0 H TYR A 29 -2.068 5.380 2.943 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.585 2.775 3.103 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.550 4.962 2.156 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.257 4.969 0.973 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.956 2.623 -0.334 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -6.572 3.953 1.565 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.275 1.102 -1.781 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -7.892 2.431 0.116 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.854 0.907 -1.513 1.00 0.00 H new ATOM 435 N CYS A 30 -2.054 1.428 1.708 1.00 0.00 N ATOM 436 CA CYS A 30 -1.037 0.627 0.970 1.00 0.00 C ATOM 437 C CYS A 30 -1.717 -0.346 0.003 1.00 0.00 C ATOM 438 O CYS A 30 -2.400 -1.264 0.411 1.00 0.00 O ATOM 439 CB CYS A 30 -0.278 -0.140 2.053 1.00 0.00 C ATOM 440 SG CYS A 30 1.109 0.863 2.641 1.00 0.00 S ATOM 0 H CYS A 30 -2.805 0.889 2.139 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.377 1.255 0.371 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.946 -0.378 2.881 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.087 -1.087 1.655 1.00 0.00 H new ATOM 0 HG CYS A 30 2.057 0.084 3.070 1.00 0.00 H new ATOM 445 N ARG A 31 -1.529 -0.160 -1.276 1.00 0.00 N ATOM 446 CA ARG A 31 -2.161 -1.087 -2.260 1.00 0.00 C ATOM 447 C ARG A 31 -1.334 -2.370 -2.358 1.00 0.00 C ATOM 448 O ARG A 31 -0.129 -2.333 -2.506 1.00 0.00 O ATOM 449 CB ARG A 31 -2.157 -0.335 -3.597 1.00 0.00 C ATOM 450 CG ARG A 31 -2.326 -1.328 -4.752 1.00 0.00 C ATOM 451 CD ARG A 31 -3.594 -2.159 -4.538 1.00 0.00 C ATOM 452 NE ARG A 31 -4.714 -1.255 -4.918 1.00 0.00 N ATOM 453 CZ ARG A 31 -5.768 -1.738 -5.519 1.00 0.00 C ATOM 454 NH1 ARG A 31 -5.722 -2.015 -6.794 1.00 0.00 N ATOM 455 NH2 ARG A 31 -6.866 -1.943 -4.846 1.00 0.00 N ATOM 0 H ARG A 31 -0.968 0.590 -1.681 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.173 -1.372 -1.971 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.963 0.398 -3.615 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.223 0.215 -3.712 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.387 -0.792 -5.699 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.457 -1.983 -4.811 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.586 -3.058 -5.154 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.683 -2.484 -3.501 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.658 -0.258 -4.709 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.863 -1.854 -7.320 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.545 -2.392 -7.264 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -6.902 -1.726 -3.850 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -7.689 -2.320 -5.316 1.00 0.00 H new ATOM 469 N CYS A 32 -1.969 -3.504 -2.270 1.00 0.00 N ATOM 470 CA CYS A 32 -1.212 -4.784 -2.352 1.00 0.00 C ATOM 471 C CYS A 32 -0.900 -5.118 -3.811 1.00 0.00 C ATOM 472 O CYS A 32 -1.541 -4.630 -4.720 1.00 0.00 O ATOM 473 CB CYS A 32 -2.144 -5.840 -1.750 1.00 0.00 C ATOM 474 SG CYS A 32 -2.866 -5.215 -0.211 1.00 0.00 S ATOM 0 H CYS A 32 -2.977 -3.601 -2.145 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.260 -4.733 -1.824 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.934 -6.088 -2.459 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.590 -6.759 -1.556 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.954 -5.185 0.715 1.00 0.00 H new ATOM 479 N GLU A 33 0.077 -5.951 -4.043 1.00 0.00 N ATOM 480 CA GLU A 33 0.416 -6.314 -5.446 1.00 0.00 C ATOM 481 C GLU A 33 -0.574 -7.359 -5.955 1.00 0.00 C ATOM 482 O GLU A 33 -0.545 -8.507 -5.560 1.00 0.00 O ATOM 483 CB GLU A 33 1.828 -6.890 -5.379 1.00 0.00 C ATOM 484 CG GLU A 33 2.118 -7.687 -6.653 1.00 0.00 C ATOM 485 CD GLU A 33 3.628 -7.874 -6.807 1.00 0.00 C ATOM 486 OE1 GLU A 33 4.279 -6.945 -7.255 1.00 0.00 O ATOM 487 OE2 GLU A 33 4.110 -8.945 -6.474 1.00 0.00 O ATOM 0 H GLU A 33 0.652 -6.393 -3.326 1.00 0.00 H new ATOM 0 HA GLU A 33 0.365 -5.463 -6.125 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.555 -6.085 -5.268 1.00 0.00 H new ATOM 0 HB3 GLU A 33 1.928 -7.533 -4.505 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.624 -8.657 -6.608 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.715 -7.164 -7.521 1.00 0.00 H new ATOM 494 N VAL A 34 -1.454 -6.959 -6.823 1.00 0.00 N ATOM 495 CA VAL A 34 -2.462 -7.917 -7.361 1.00 0.00 C ATOM 496 C VAL A 34 -1.793 -9.255 -7.684 1.00 0.00 C ATOM 497 O VAL A 34 -1.203 -9.430 -8.732 1.00 0.00 O ATOM 498 CB VAL A 34 -3.005 -7.260 -8.631 1.00 0.00 C ATOM 499 CG1 VAL A 34 -4.151 -8.104 -9.187 1.00 0.00 C ATOM 500 CG2 VAL A 34 -3.530 -5.858 -8.304 1.00 0.00 C ATOM 0 H VAL A 34 -1.522 -6.008 -7.186 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.258 -8.125 -6.646 1.00 0.00 H new ATOM 0 HB VAL A 34 -2.205 -7.187 -9.368 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.540 -7.638 -10.092 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.786 -9.104 -9.422 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -4.946 -8.173 -8.444 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.916 -5.393 -9.211 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.329 -5.932 -7.566 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.719 -5.251 -7.902 1.00 0.00 H new ATOM 510 N GLY A 35 -1.881 -10.202 -6.788 1.00 0.00 N ATOM 511 CA GLY A 35 -1.250 -11.529 -7.041 1.00 0.00 C ATOM 512 C GLY A 35 -0.885 -12.193 -5.710 1.00 0.00 C ATOM 513 O GLY A 35 -0.630 -13.380 -5.649 1.00 0.00 O ATOM 0 H GLY A 35 -2.362 -10.114 -5.893 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -1.935 -12.167 -7.600 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.357 -11.406 -7.654 1.00 0.00 H new ATOM 517 N TYR A 36 -0.856 -11.442 -4.643 1.00 0.00 N ATOM 518 CA TYR A 36 -0.507 -12.038 -3.319 1.00 0.00 C ATOM 519 C TYR A 36 -1.721 -12.758 -2.730 1.00 0.00 C ATOM 520 O TYR A 36 -2.824 -12.634 -3.222 1.00 0.00 O ATOM 521 CB TYR A 36 -0.109 -10.851 -2.442 1.00 0.00 C ATOM 522 CG TYR A 36 1.393 -10.819 -2.305 1.00 0.00 C ATOM 523 CD1 TYR A 36 2.011 -11.517 -1.262 1.00 0.00 C ATOM 524 CD2 TYR A 36 2.167 -10.100 -3.224 1.00 0.00 C ATOM 525 CE1 TYR A 36 3.403 -11.496 -1.137 1.00 0.00 C ATOM 526 CE2 TYR A 36 3.560 -10.079 -3.098 1.00 0.00 C ATOM 527 CZ TYR A 36 4.179 -10.778 -2.055 1.00 0.00 C ATOM 528 OH TYR A 36 5.553 -10.761 -1.932 1.00 0.00 O ATOM 0 H TYR A 36 -1.058 -10.442 -4.629 1.00 0.00 H new ATOM 0 HA TYR A 36 0.294 -12.774 -3.394 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.466 -9.921 -2.884 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.574 -10.937 -1.460 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.413 -12.072 -0.554 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.689 -9.562 -4.029 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.880 -12.034 -0.332 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.158 -9.524 -3.805 1.00 0.00 H new ATOM 0 HH TYR A 36 5.961 -10.984 -2.795 1.00 0.00 H new ATOM 538 N THR A 37 -1.533 -13.515 -1.681 1.00 0.00 N ATOM 539 CA THR A 37 -2.698 -14.237 -1.084 1.00 0.00 C ATOM 540 C THR A 37 -3.013 -13.695 0.312 1.00 0.00 C ATOM 541 O THR A 37 -3.477 -14.413 1.176 1.00 0.00 O ATOM 542 CB THR A 37 -2.281 -15.709 -1.010 1.00 0.00 C ATOM 543 OG1 THR A 37 -3.104 -16.383 -0.068 1.00 0.00 O ATOM 544 CG2 THR A 37 -0.818 -15.819 -0.580 1.00 0.00 C ATOM 0 H THR A 37 -0.637 -13.664 -1.216 1.00 0.00 H new ATOM 0 HA THR A 37 -3.600 -14.105 -1.682 1.00 0.00 H new ATOM 0 HB THR A 37 -2.397 -16.164 -1.994 1.00 0.00 H new ATOM 0 HG1 THR A 37 -3.003 -15.965 0.813 1.00 0.00 H new ATOM 0 HG21 THR A 37 -0.531 -16.869 -0.530 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.186 -15.304 -1.304 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.692 -15.362 0.401 1.00 0.00 H new ATOM 552 N GLY A 38 -2.776 -12.432 0.540 1.00 0.00 N ATOM 553 CA GLY A 38 -3.071 -11.851 1.879 1.00 0.00 C ATOM 554 C GLY A 38 -3.376 -10.359 1.737 1.00 0.00 C ATOM 555 O GLY A 38 -2.976 -9.721 0.783 1.00 0.00 O ATOM 0 H GLY A 38 -2.391 -11.779 -0.142 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -3.920 -12.364 2.330 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -2.220 -11.997 2.545 1.00 0.00 H new ATOM 559 N VAL A 39 -4.080 -9.796 2.682 1.00 0.00 N ATOM 560 CA VAL A 39 -4.407 -8.343 2.603 1.00 0.00 C ATOM 561 C VAL A 39 -3.286 -7.519 3.244 1.00 0.00 C ATOM 562 O VAL A 39 -3.478 -6.382 3.629 1.00 0.00 O ATOM 563 CB VAL A 39 -5.708 -8.186 3.390 1.00 0.00 C ATOM 564 CG1 VAL A 39 -5.429 -8.368 4.882 1.00 0.00 C ATOM 565 CG2 VAL A 39 -6.285 -6.789 3.147 1.00 0.00 C ATOM 0 H VAL A 39 -4.442 -10.279 3.504 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.511 -7.995 1.575 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.424 -8.939 3.060 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.357 -8.256 5.442 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -5.018 -9.362 5.057 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.713 -7.616 5.213 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.213 -6.676 3.708 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -5.568 -6.037 3.476 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -6.486 -6.658 2.084 1.00 0.00 H new ATOM 575 N ARG A 40 -2.118 -8.087 3.359 1.00 0.00 N ATOM 576 CA ARG A 40 -0.977 -7.343 3.971 1.00 0.00 C ATOM 577 C ARG A 40 0.209 -7.306 3.004 1.00 0.00 C ATOM 578 O ARG A 40 1.082 -6.470 3.111 1.00 0.00 O ATOM 579 CB ARG A 40 -0.625 -8.126 5.240 1.00 0.00 C ATOM 580 CG ARG A 40 0.506 -7.410 5.996 1.00 0.00 C ATOM 581 CD ARG A 40 1.882 -7.900 5.513 1.00 0.00 C ATOM 582 NE ARG A 40 1.732 -9.364 5.293 1.00 0.00 N ATOM 583 CZ ARG A 40 2.072 -10.202 6.233 1.00 0.00 C ATOM 584 NH1 ARG A 40 3.280 -10.175 6.726 1.00 0.00 N ATOM 585 NH2 ARG A 40 1.204 -11.067 6.681 1.00 0.00 N ATOM 0 H ARG A 40 -1.902 -9.037 3.055 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.230 -6.307 4.195 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.503 -8.214 5.879 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.317 -9.139 4.980 1.00 0.00 H new ATOM 0 HG2 ARG A 40 0.425 -6.333 5.846 1.00 0.00 H new ATOM 0 HG3 ARG A 40 0.406 -7.591 7.066 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.178 -7.394 4.594 1.00 0.00 H new ATOM 0 HD3 ARG A 40 2.654 -7.692 6.254 1.00 0.00 H new ATOM 0 HE ARG A 40 1.364 -9.712 4.408 1.00 0.00 H new ATOM 0 HH11 ARG A 40 3.959 -9.498 6.376 1.00 0.00 H new ATOM 0 HH12 ARG A 40 3.546 -10.830 7.461 1.00 0.00 H new ATOM 0 HH21 ARG A 40 0.260 -11.088 6.296 1.00 0.00 H new ATOM 0 HH22 ARG A 40 1.470 -11.722 7.416 1.00 0.00 H new ATOM 599 N CYS A 41 0.240 -8.204 2.053 1.00 0.00 N ATOM 600 CA CYS A 41 1.362 -8.230 1.066 1.00 0.00 C ATOM 601 C CYS A 41 2.634 -8.750 1.736 1.00 0.00 C ATOM 602 O CYS A 41 3.483 -7.993 2.164 1.00 0.00 O ATOM 603 CB CYS A 41 1.557 -6.784 0.599 1.00 0.00 C ATOM 604 SG CYS A 41 -0.050 -5.984 0.361 1.00 0.00 S ATOM 0 H CYS A 41 -0.468 -8.925 1.917 1.00 0.00 H new ATOM 0 HA CYS A 41 1.141 -8.888 0.225 1.00 0.00 H new ATOM 0 HB2 CYS A 41 2.141 -6.232 1.335 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.122 -6.768 -0.333 1.00 0.00 H new ATOM 0 HG CYS A 41 -0.992 -6.878 0.417 1.00 0.00 H new ATOM 609 N GLU A 42 2.766 -10.042 1.830 1.00 0.00 N ATOM 610 CA GLU A 42 3.979 -10.629 2.474 1.00 0.00 C ATOM 611 C GLU A 42 4.237 -12.055 1.967 1.00 0.00 C ATOM 612 O GLU A 42 5.368 -12.494 1.894 1.00 0.00 O ATOM 613 CB GLU A 42 3.669 -10.644 3.970 1.00 0.00 C ATOM 614 CG GLU A 42 4.720 -11.479 4.702 1.00 0.00 C ATOM 615 CD GLU A 42 4.040 -12.653 5.410 1.00 0.00 C ATOM 616 OE1 GLU A 42 2.973 -13.048 4.968 1.00 0.00 O ATOM 617 OE2 GLU A 42 4.597 -13.136 6.382 1.00 0.00 O ATOM 0 H GLU A 42 2.086 -10.721 1.489 1.00 0.00 H new ATOM 0 HA GLU A 42 4.875 -10.052 2.244 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.662 -9.626 4.361 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.676 -11.059 4.142 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.463 -11.848 3.995 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.250 -10.861 5.427 1.00 0.00 H new ATOM 624 N HIS A 43 3.212 -12.787 1.611 1.00 0.00 N ATOM 625 CA HIS A 43 3.439 -14.173 1.111 1.00 0.00 C ATOM 626 C HIS A 43 2.861 -14.347 -0.301 1.00 0.00 C ATOM 627 O HIS A 43 1.678 -14.156 -0.545 1.00 0.00 O ATOM 628 CB HIS A 43 2.751 -15.106 2.117 1.00 0.00 C ATOM 629 CG HIS A 43 1.316 -14.700 2.329 1.00 0.00 C ATOM 630 ND1 HIS A 43 0.748 -13.582 2.887 1.00 0.00 N flip ATOM 631 CD2 HIS A 43 0.261 -15.522 1.971 1.00 0.00 C flip ATOM 632 CE1 HIS A 43 -0.638 -13.706 2.879 1.00 0.00 C flip ATOM 633 NE2 HIS A 43 -0.877 -14.894 2.316 1.00 0.00 N flip ATOM 0 H HIS A 43 2.238 -12.487 1.645 1.00 0.00 H new ATOM 0 HA HIS A 43 4.502 -14.400 1.033 1.00 0.00 H new ATOM 0 HB2 HIS A 43 2.793 -16.133 1.755 1.00 0.00 H new ATOM 0 HB3 HIS A 43 3.285 -15.081 3.067 1.00 0.00 H new ATOM 0 HD2 HIS A 43 0.338 -16.491 1.500 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -1.363 -12.996 3.248 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -1.810 -15.278 2.166 1.00 0.00 H new ATOM 641 N PHE A 44 3.707 -14.711 -1.229 1.00 0.00 N ATOM 642 CA PHE A 44 3.266 -14.910 -2.640 1.00 0.00 C ATOM 643 C PHE A 44 2.681 -16.316 -2.810 1.00 0.00 C ATOM 644 O PHE A 44 3.392 -17.302 -2.786 1.00 0.00 O ATOM 645 CB PHE A 44 4.550 -14.751 -3.458 1.00 0.00 C ATOM 646 CG PHE A 44 4.241 -14.719 -4.938 1.00 0.00 C ATOM 647 CD1 PHE A 44 3.362 -13.758 -5.456 1.00 0.00 C ATOM 648 CD2 PHE A 44 4.845 -15.647 -5.795 1.00 0.00 C ATOM 649 CE1 PHE A 44 3.092 -13.725 -6.829 1.00 0.00 C ATOM 650 CE2 PHE A 44 4.572 -15.614 -7.168 1.00 0.00 C ATOM 651 CZ PHE A 44 3.697 -14.653 -7.686 1.00 0.00 C ATOM 0 H PHE A 44 4.699 -14.881 -1.065 1.00 0.00 H new ATOM 0 HA PHE A 44 2.491 -14.209 -2.950 1.00 0.00 H new ATOM 0 HB2 PHE A 44 5.060 -13.832 -3.168 1.00 0.00 H new ATOM 0 HB3 PHE A 44 5.230 -15.575 -3.241 1.00 0.00 H new ATOM 0 HD1 PHE A 44 2.893 -13.043 -4.796 1.00 0.00 H new ATOM 0 HD2 PHE A 44 5.522 -16.389 -5.397 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.416 -12.983 -7.228 1.00 0.00 H new ATOM 0 HE2 PHE A 44 5.037 -16.331 -7.828 1.00 0.00 H new ATOM 0 HZ PHE A 44 3.488 -14.627 -8.745 1.00 0.00 H new ATOM 661 N PHE A 45 1.393 -16.414 -2.977 1.00 0.00 N ATOM 662 CA PHE A 45 0.758 -17.754 -3.142 1.00 0.00 C ATOM 663 C PHE A 45 1.150 -18.356 -4.498 1.00 0.00 C ATOM 664 O PHE A 45 1.005 -19.540 -4.727 1.00 0.00 O ATOM 665 CB PHE A 45 -0.751 -17.472 -3.036 1.00 0.00 C ATOM 666 CG PHE A 45 -1.516 -18.110 -4.175 1.00 0.00 C ATOM 667 CD1 PHE A 45 -1.532 -19.501 -4.324 1.00 0.00 C ATOM 668 CD2 PHE A 45 -2.209 -17.301 -5.079 1.00 0.00 C ATOM 669 CE1 PHE A 45 -2.243 -20.084 -5.380 1.00 0.00 C ATOM 670 CE2 PHE A 45 -2.921 -17.881 -6.135 1.00 0.00 C ATOM 671 CZ PHE A 45 -2.938 -19.273 -6.286 1.00 0.00 C ATOM 0 H PHE A 45 0.749 -15.623 -3.007 1.00 0.00 H new ATOM 0 HA PHE A 45 1.075 -18.483 -2.397 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -1.127 -17.852 -2.086 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -0.922 -16.396 -3.039 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -0.996 -20.125 -3.624 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -2.195 -16.227 -4.963 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -2.255 -21.158 -5.496 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -3.457 -17.255 -6.833 1.00 0.00 H new ATOM 0 HZ PHE A 45 -3.487 -19.721 -7.101 1.00 0.00 H new ATOM 681 N LEU A 46 1.640 -17.551 -5.397 1.00 0.00 N ATOM 682 CA LEU A 46 2.035 -18.079 -6.734 1.00 0.00 C ATOM 683 C LEU A 46 3.558 -18.207 -6.826 1.00 0.00 C ATOM 684 O LEU A 46 4.192 -18.261 -5.785 1.00 0.00 O ATOM 685 CB LEU A 46 1.519 -17.041 -7.730 1.00 0.00 C ATOM 686 CG LEU A 46 -0.009 -17.056 -7.734 1.00 0.00 C ATOM 687 CD1 LEU A 46 -0.533 -15.620 -7.728 1.00 0.00 C ATOM 688 CD2 LEU A 46 -0.506 -17.777 -8.989 1.00 0.00 C ATOM 689 OXT LEU A 46 4.063 -18.245 -7.936 1.00 0.00 O ATOM 0 H LEU A 46 1.785 -16.550 -5.265 1.00 0.00 H new ATOM 0 HA LEU A 46 1.626 -19.071 -6.927 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.883 -16.050 -7.460 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.898 -17.259 -8.728 1.00 0.00 H new ATOM 0 HG LEU A 46 -0.371 -17.577 -6.848 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.623 -15.630 -7.731 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.177 -15.107 -6.835 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.173 -15.098 -8.614 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -1.596 -17.789 -8.994 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.145 -17.256 -9.875 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.132 -18.801 -8.993 1.00 0.00 H new TER 701 LEU A 46