USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 334 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 20 THR OG1 : rot 180:sc= 0.0557 USER MOD Set 1.2: A 35 HIS : no HD1:sc= -0.191 X(o=-0.14,f=0.0074) USER MOD Set 2.1: A 4 HIS : no HD1:sc= -0.173 K(o=-0.2,f=-1.1) USER MOD Set 2.2: A 26 GLN : amide:sc= -0.0294 K(o=-0.2,f=-0.76) USER MOD Single : A 1 VAL N :NH3+ -114:sc= -0.569 (180deg=-0.806) USER MOD Single : A 3 SER OG : rot -56:sc= 0.0448 USER MOD Single : A 6 ASN : amide:sc= 0.243 X(o=0.24,f=-0.21) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.393 X(o=-0.39,f=-0.49) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.441 K(o=-0.44,f=-3.2!) USER MOD Single : A 18 HIS : no HD1:sc= -3.87 K(o=-3.9,f=-7.4!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -2.575 12.899 8.399 1.00 0.00 N ATOM 2 CA VAL A 1 -3.493 13.847 9.006 1.00 0.00 C ATOM 3 C VAL A 1 -3.463 15.157 8.218 1.00 0.00 C ATOM 4 O VAL A 1 -2.460 15.481 7.584 1.00 0.00 O ATOM 5 CB VAL A 1 -3.151 14.031 10.486 1.00 0.00 C ATOM 6 CG1 VAL A 1 -3.341 12.725 11.260 1.00 0.00 C ATOM 7 CG2 VAL A 1 -1.729 14.568 10.657 1.00 0.00 C ATOM 0 H1 VAL A 1 -3.112 12.100 8.004 1.00 0.00 H new ATOM 0 H2 VAL A 1 -2.043 13.369 7.639 1.00 0.00 H new ATOM 0 H3 VAL A 1 -1.912 12.548 9.119 1.00 0.00 H new ATOM 0 HA VAL A 1 -4.514 13.468 8.966 1.00 0.00 H new ATOM 0 HB VAL A 1 -3.840 14.768 10.900 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -3.091 12.884 12.309 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -4.379 12.402 11.179 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -2.689 11.957 10.844 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -1.511 14.690 11.718 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -1.020 13.866 10.219 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -1.641 15.532 10.156 1.00 0.00 H new ATOM 17 N VAL A 2 -4.574 15.876 8.283 1.00 0.00 N ATOM 18 CA VAL A 2 -4.681 17.151 7.595 1.00 0.00 C ATOM 19 C VAL A 2 -4.749 16.909 6.086 1.00 0.00 C ATOM 20 O VAL A 2 -4.712 17.853 5.299 1.00 0.00 O ATOM 21 CB VAL A 2 -3.523 18.064 8.002 1.00 0.00 C ATOM 22 CG1 VAL A 2 -2.562 18.284 6.833 1.00 0.00 C ATOM 23 CG2 VAL A 2 -4.041 19.397 8.545 1.00 0.00 C ATOM 0 H VAL A 2 -5.408 15.600 8.802 1.00 0.00 H new ATOM 0 HA VAL A 2 -5.599 17.664 7.883 1.00 0.00 H new ATOM 0 HB VAL A 2 -2.971 17.569 8.801 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.748 18.936 7.149 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.155 17.325 6.511 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.097 18.747 6.004 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.198 20.027 8.827 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.628 19.899 7.776 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -4.667 19.215 9.419 1.00 0.00 H new ATOM 33 N SER A 3 -4.849 15.637 5.727 1.00 0.00 N ATOM 34 CA SER A 3 -4.893 15.256 4.326 1.00 0.00 C ATOM 35 C SER A 3 -3.608 15.698 3.622 1.00 0.00 C ATOM 36 O SER A 3 -3.659 16.320 2.563 1.00 0.00 O ATOM 37 CB SER A 3 -6.114 15.860 3.629 1.00 0.00 C ATOM 38 OG SER A 3 -6.368 15.246 2.369 1.00 0.00 O ATOM 0 H SER A 3 -4.901 14.857 6.383 1.00 0.00 H new ATOM 0 HA SER A 3 -4.976 14.171 4.270 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.989 15.748 4.269 1.00 0.00 H new ATOM 0 HB3 SER A 3 -5.958 16.929 3.486 1.00 0.00 H new ATOM 0 HG SER A 3 -5.568 15.309 1.807 1.00 0.00 H new ATOM 44 N HIS A 4 -2.486 15.360 4.241 1.00 0.00 N ATOM 45 CA HIS A 4 -1.189 15.703 3.681 1.00 0.00 C ATOM 46 C HIS A 4 -0.857 14.748 2.534 1.00 0.00 C ATOM 47 O HIS A 4 -0.001 15.045 1.702 1.00 0.00 O ATOM 48 CB HIS A 4 -0.115 15.717 4.771 1.00 0.00 C ATOM 49 CG HIS A 4 1.125 16.497 4.399 1.00 0.00 C ATOM 50 ND1 HIS A 4 2.243 16.557 5.212 1.00 0.00 N ATOM 51 CD2 HIS A 4 1.409 17.245 3.295 1.00 0.00 C ATOM 52 CE1 HIS A 4 3.153 17.312 4.615 1.00 0.00 C ATOM 53 NE2 HIS A 4 2.635 17.737 3.427 1.00 0.00 N ATOM 0 H HIS A 4 -2.448 14.852 5.125 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.221 16.712 3.269 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -0.540 16.141 5.681 1.00 0.00 H new ATOM 0 HB3 HIS A 4 0.169 14.690 5.001 1.00 0.00 H new ATOM 0 HD2 HIS A 4 0.749 17.409 2.456 1.00 0.00 H new ATOM 0 HE1 HIS A 4 4.133 17.549 5.001 1.00 0.00 H new ATOM 0 HE2 HIS A 4 3.111 18.334 2.751 1.00 0.00 H new ATOM 61 N PHE A 5 -1.553 13.620 2.524 1.00 0.00 N ATOM 62 CA PHE A 5 -1.345 12.622 1.488 1.00 0.00 C ATOM 63 C PHE A 5 -2.391 12.755 0.380 1.00 0.00 C ATOM 64 O PHE A 5 -3.268 13.614 0.449 1.00 0.00 O ATOM 65 CB PHE A 5 -1.493 11.252 2.153 1.00 0.00 C ATOM 66 CG PHE A 5 -1.092 11.228 3.629 1.00 0.00 C ATOM 67 CD1 PHE A 5 0.068 11.816 4.027 1.00 0.00 C ATOM 68 CD2 PHE A 5 -1.895 10.622 4.543 1.00 0.00 C ATOM 69 CE1 PHE A 5 0.442 11.794 5.397 1.00 0.00 C ATOM 70 CE2 PHE A 5 -1.522 10.600 5.912 1.00 0.00 C ATOM 71 CZ PHE A 5 -0.362 11.187 6.311 1.00 0.00 C ATOM 0 H PHE A 5 -2.261 13.375 3.216 1.00 0.00 H new ATOM 0 HA PHE A 5 -0.361 12.752 1.037 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -2.530 10.927 2.064 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -0.884 10.529 1.610 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.705 12.300 3.301 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.817 10.157 4.227 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.364 12.259 5.713 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.160 10.117 6.637 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.079 11.171 7.353 1.00 0.00 H new ATOM 81 N ASN A 6 -2.264 11.890 -0.616 1.00 0.00 N ATOM 82 CA ASN A 6 -3.172 11.916 -1.750 1.00 0.00 C ATOM 83 C ASN A 6 -2.834 10.761 -2.695 1.00 0.00 C ATOM 84 O ASN A 6 -1.878 10.023 -2.463 1.00 0.00 O ATOM 85 CB ASN A 6 -3.038 13.223 -2.533 1.00 0.00 C ATOM 86 CG ASN A 6 -4.412 13.808 -2.865 1.00 0.00 C ATOM 87 OD1 ASN A 6 -4.947 13.626 -3.947 1.00 0.00 O ATOM 88 ND2 ASN A 6 -4.952 14.516 -1.878 1.00 0.00 N ATOM 0 H ASN A 6 -1.546 11.167 -0.661 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.190 11.827 -1.369 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -2.464 13.943 -1.950 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -2.483 13.044 -3.454 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -5.869 14.946 -2.001 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -4.450 14.629 -0.997 1.00 0.00 H new ATOM 95 N ASP A 7 -3.638 10.641 -3.742 1.00 0.00 N ATOM 96 CA ASP A 7 -3.469 9.557 -4.694 1.00 0.00 C ATOM 97 C ASP A 7 -3.571 8.218 -3.959 1.00 0.00 C ATOM 98 O ASP A 7 -4.131 8.147 -2.866 1.00 0.00 O ATOM 99 CB ASP A 7 -2.097 9.623 -5.368 1.00 0.00 C ATOM 100 CG ASP A 7 -1.579 11.037 -5.642 1.00 0.00 C ATOM 101 OD1 ASP A 7 -2.358 11.954 -5.940 1.00 0.00 O ATOM 102 OD2 ASP A 7 -0.302 11.179 -5.538 1.00 0.00 O ATOM 0 H ASP A 7 -4.408 11.277 -3.951 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.247 9.650 -5.452 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -1.374 9.103 -4.739 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -2.146 9.081 -6.312 1.00 0.00 H new ATOM 107 N CYS A 8 -3.022 7.190 -4.589 1.00 0.00 N ATOM 108 CA CYS A 8 -3.123 5.844 -4.055 1.00 0.00 C ATOM 109 C CYS A 8 -2.584 4.868 -5.103 1.00 0.00 C ATOM 110 O CYS A 8 -1.688 4.075 -4.816 1.00 0.00 O ATOM 111 CB CYS A 8 -4.558 5.504 -3.646 1.00 0.00 C ATOM 112 SG CYS A 8 -5.204 3.937 -4.336 1.00 0.00 S ATOM 0 H CYS A 8 -2.505 7.263 -5.465 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.526 5.766 -3.146 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.608 5.453 -2.558 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.212 6.318 -3.958 1.00 0.00 H new ATOM 117 N PRO A 9 -3.116 4.907 -6.332 1.00 0.00 N ATOM 118 CA PRO A 9 -2.677 3.976 -7.374 1.00 0.00 C ATOM 119 C PRO A 9 -1.254 4.249 -7.830 1.00 0.00 C ATOM 120 O PRO A 9 -0.968 5.311 -8.383 1.00 0.00 O ATOM 121 CB PRO A 9 -3.687 4.194 -8.503 1.00 0.00 C ATOM 122 CG PRO A 9 -4.135 5.615 -8.311 1.00 0.00 C ATOM 123 CD PRO A 9 -4.161 5.825 -6.825 1.00 0.00 C ATOM 0 HA PRO A 9 -2.652 2.945 -7.022 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.231 4.047 -9.482 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.523 3.498 -8.433 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.451 6.312 -8.795 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.120 5.780 -8.749 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.944 6.860 -6.562 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.137 5.587 -6.402 1.00 0.00 H new ATOM 131 N ASP A 10 -0.391 3.274 -7.586 1.00 0.00 N ATOM 132 CA ASP A 10 1.015 3.416 -7.926 1.00 0.00 C ATOM 133 C ASP A 10 1.288 2.709 -9.254 1.00 0.00 C ATOM 134 O ASP A 10 2.297 2.973 -9.906 1.00 0.00 O ATOM 135 CB ASP A 10 1.907 2.778 -6.858 1.00 0.00 C ATOM 136 CG ASP A 10 1.488 3.059 -5.414 1.00 0.00 C ATOM 137 OD1 ASP A 10 1.148 4.197 -5.055 1.00 0.00 O ATOM 138 OD2 ASP A 10 1.519 2.036 -4.629 1.00 0.00 O ATOM 0 H ASP A 10 -0.638 2.382 -7.157 1.00 0.00 H new ATOM 0 HA ASP A 10 1.240 4.480 -7.995 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.919 1.699 -7.013 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.928 3.132 -7.000 1.00 0.00 H new ATOM 143 N SER A 11 0.371 1.824 -9.616 1.00 0.00 N ATOM 144 CA SER A 11 0.535 1.025 -10.818 1.00 0.00 C ATOM 145 C SER A 11 1.913 0.358 -10.820 1.00 0.00 C ATOM 146 O SER A 11 2.826 0.815 -11.506 1.00 0.00 O ATOM 147 CB SER A 11 0.358 1.878 -12.075 1.00 0.00 C ATOM 148 OG SER A 11 -0.909 2.532 -12.102 1.00 0.00 O ATOM 0 H SER A 11 -0.488 1.643 -9.098 1.00 0.00 H new ATOM 0 HA SER A 11 -0.235 0.254 -10.823 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.152 2.623 -12.122 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.460 1.248 -12.958 1.00 0.00 H new ATOM 0 HG SER A 11 -0.983 3.068 -12.919 1.00 0.00 H new ATOM 154 N HIS A 12 2.019 -0.711 -10.044 1.00 0.00 N ATOM 155 CA HIS A 12 3.292 -1.390 -9.875 1.00 0.00 C ATOM 156 C HIS A 12 4.152 -0.624 -8.867 1.00 0.00 C ATOM 157 O HIS A 12 3.689 0.338 -8.255 1.00 0.00 O ATOM 158 CB HIS A 12 3.989 -1.580 -11.223 1.00 0.00 C ATOM 159 CG HIS A 12 4.806 -2.846 -11.319 1.00 0.00 C ATOM 160 ND1 HIS A 12 4.257 -4.107 -11.158 1.00 0.00 N ATOM 161 CD2 HIS A 12 6.136 -3.034 -11.560 1.00 0.00 C ATOM 162 CE1 HIS A 12 5.221 -5.004 -11.298 1.00 0.00 C ATOM 163 NE2 HIS A 12 6.385 -4.338 -11.547 1.00 0.00 N ATOM 0 H HIS A 12 1.244 -1.123 -9.525 1.00 0.00 H new ATOM 0 HA HIS A 12 3.125 -2.389 -9.473 1.00 0.00 H new ATOM 0 HB2 HIS A 12 3.237 -1.585 -12.012 1.00 0.00 H new ATOM 0 HB3 HIS A 12 4.639 -0.725 -11.408 1.00 0.00 H new ATOM 0 HD2 HIS A 12 6.863 -2.254 -11.732 1.00 0.00 H new ATOM 0 HE1 HIS A 12 5.106 -6.076 -11.227 1.00 0.00 H new ATOM 0 HE2 HIS A 12 7.296 -4.770 -11.698 1.00 0.00 H new ATOM 171 N THR A 13 5.387 -1.080 -8.724 1.00 0.00 N ATOM 172 CA THR A 13 6.328 -0.426 -7.829 1.00 0.00 C ATOM 173 C THR A 13 6.120 -0.909 -6.392 1.00 0.00 C ATOM 174 O THR A 13 7.078 -1.266 -5.709 1.00 0.00 O ATOM 175 CB THR A 13 6.162 1.085 -7.992 1.00 0.00 C ATOM 176 OG1 THR A 13 7.498 1.573 -8.082 1.00 0.00 O ATOM 177 CG2 THR A 13 5.606 1.754 -6.733 1.00 0.00 C ATOM 0 H THR A 13 5.759 -1.895 -9.213 1.00 0.00 H new ATOM 0 HA THR A 13 7.357 -0.683 -8.079 1.00 0.00 H new ATOM 0 HB THR A 13 5.499 1.288 -8.833 1.00 0.00 H new ATOM 0 HG1 THR A 13 7.484 2.547 -8.191 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.508 2.826 -6.904 1.00 0.00 H new ATOM 0 HG22 THR A 13 4.628 1.333 -6.499 1.00 0.00 H new ATOM 0 HG23 THR A 13 6.285 1.580 -5.898 1.00 0.00 H new ATOM 185 N GLN A 14 4.862 -0.904 -5.976 1.00 0.00 N ATOM 186 CA GLN A 14 4.508 -1.396 -4.655 1.00 0.00 C ATOM 187 C GLN A 14 3.026 -1.771 -4.608 1.00 0.00 C ATOM 188 O GLN A 14 2.654 -2.891 -4.956 1.00 0.00 O ATOM 189 CB GLN A 14 4.848 -0.365 -3.578 1.00 0.00 C ATOM 190 CG GLN A 14 6.310 -0.483 -3.146 1.00 0.00 C ATOM 191 CD GLN A 14 6.501 0.010 -1.710 1.00 0.00 C ATOM 192 OE1 GLN A 14 5.690 -0.234 -0.830 1.00 0.00 O ATOM 193 NE2 GLN A 14 7.613 0.714 -1.522 1.00 0.00 N ATOM 0 H GLN A 14 4.075 -0.567 -6.530 1.00 0.00 H new ATOM 0 HA GLN A 14 5.095 -2.292 -4.452 1.00 0.00 H new ATOM 0 HB2 GLN A 14 4.658 0.639 -3.958 1.00 0.00 H new ATOM 0 HB3 GLN A 14 4.198 -0.508 -2.715 1.00 0.00 H new ATOM 0 HG2 GLN A 14 6.633 -1.521 -3.223 1.00 0.00 H new ATOM 0 HG3 GLN A 14 6.940 0.098 -3.820 1.00 0.00 H new ATOM 0 HE21 GLN A 14 8.249 0.881 -2.302 1.00 0.00 H new ATOM 0 HE22 GLN A 14 7.830 1.087 -0.598 1.00 0.00 H new ATOM 202 N PHE A 15 2.219 -0.814 -4.174 1.00 0.00 N ATOM 203 CA PHE A 15 0.783 -1.019 -4.103 1.00 0.00 C ATOM 204 C PHE A 15 0.451 -2.330 -3.386 1.00 0.00 C ATOM 205 O PHE A 15 1.267 -2.849 -2.625 1.00 0.00 O ATOM 206 CB PHE A 15 0.271 -1.098 -5.543 1.00 0.00 C ATOM 207 CG PHE A 15 -1.165 -0.602 -5.721 1.00 0.00 C ATOM 208 CD1 PHE A 15 -1.551 0.579 -5.167 1.00 0.00 C ATOM 209 CD2 PHE A 15 -2.057 -1.341 -6.433 1.00 0.00 C ATOM 210 CE1 PHE A 15 -2.884 1.039 -5.331 1.00 0.00 C ATOM 211 CE2 PHE A 15 -3.390 -0.881 -6.597 1.00 0.00 C ATOM 212 CZ PHE A 15 -3.775 0.300 -6.043 1.00 0.00 C ATOM 0 H PHE A 15 2.533 0.107 -3.868 1.00 0.00 H new ATOM 0 HA PHE A 15 0.318 -0.204 -3.549 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.929 -0.512 -6.184 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.332 -2.132 -5.883 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.843 1.167 -4.602 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.751 -2.278 -6.874 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -3.190 1.976 -4.890 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.098 -1.469 -7.162 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.789 0.650 -6.169 1.00 0.00 H new ATOM 222 N CYS A 16 -0.748 -2.826 -3.653 1.00 0.00 N ATOM 223 CA CYS A 16 -1.197 -4.067 -3.042 1.00 0.00 C ATOM 224 C CYS A 16 -2.271 -4.683 -3.941 1.00 0.00 C ATOM 225 O CYS A 16 -2.753 -4.037 -4.870 1.00 0.00 O ATOM 226 CB CYS A 16 -1.705 -3.843 -1.617 1.00 0.00 C ATOM 227 SG CYS A 16 -2.274 -2.141 -1.262 1.00 0.00 S ATOM 0 H CYS A 16 -1.422 -2.392 -4.283 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.358 -4.758 -2.954 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.527 -4.533 -1.427 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.908 -4.097 -0.918 1.00 0.00 H new ATOM 232 N PHE A 17 -2.613 -5.925 -3.632 1.00 0.00 N ATOM 233 CA PHE A 17 -3.618 -6.637 -4.403 1.00 0.00 C ATOM 234 C PHE A 17 -5.007 -6.467 -3.785 1.00 0.00 C ATOM 235 O PHE A 17 -5.993 -6.300 -4.501 1.00 0.00 O ATOM 236 CB PHE A 17 -3.238 -8.120 -4.372 1.00 0.00 C ATOM 237 CG PHE A 17 -3.635 -8.890 -5.632 1.00 0.00 C ATOM 238 CD1 PHE A 17 -3.105 -8.544 -6.836 1.00 0.00 C ATOM 239 CD2 PHE A 17 -4.518 -9.920 -5.549 1.00 0.00 C ATOM 240 CE1 PHE A 17 -3.473 -9.260 -8.006 1.00 0.00 C ATOM 241 CE2 PHE A 17 -4.886 -10.637 -6.720 1.00 0.00 C ATOM 242 CZ PHE A 17 -4.355 -10.291 -7.923 1.00 0.00 C ATOM 0 H PHE A 17 -2.212 -6.456 -2.859 1.00 0.00 H new ATOM 0 HA PHE A 17 -3.652 -6.246 -5.420 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -2.161 -8.206 -4.231 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -3.711 -8.588 -3.509 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.404 -7.725 -6.902 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -4.940 -10.194 -4.593 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -3.052 -8.985 -8.962 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -5.587 -11.456 -6.654 1.00 0.00 H new ATOM 0 HZ PHE A 17 -4.634 -10.836 -8.813 1.00 0.00 H new ATOM 252 N HIS A 18 -5.041 -6.512 -2.461 1.00 0.00 N ATOM 253 CA HIS A 18 -6.289 -6.345 -1.737 1.00 0.00 C ATOM 254 C HIS A 18 -6.008 -5.731 -0.364 1.00 0.00 C ATOM 255 O HIS A 18 -6.308 -6.337 0.663 1.00 0.00 O ATOM 256 CB HIS A 18 -7.050 -7.669 -1.651 1.00 0.00 C ATOM 257 CG HIS A 18 -6.172 -8.863 -1.362 1.00 0.00 C ATOM 258 ND1 HIS A 18 -6.116 -9.970 -2.190 1.00 0.00 N ATOM 259 CD2 HIS A 18 -5.318 -9.111 -0.328 1.00 0.00 C ATOM 260 CE1 HIS A 18 -5.263 -10.840 -1.668 1.00 0.00 C ATOM 261 NE2 HIS A 18 -4.769 -10.306 -0.515 1.00 0.00 N ATOM 0 H HIS A 18 -4.223 -6.662 -1.871 1.00 0.00 H new ATOM 0 HA HIS A 18 -6.938 -5.656 -2.278 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.808 -7.591 -0.872 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -7.576 -7.836 -2.591 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -5.121 -8.448 0.502 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -5.005 -11.803 -2.083 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -4.090 -10.751 0.102 1.00 0.00 H new ATOM 269 N GLY A 19 -5.435 -4.537 -0.391 1.00 0.00 N ATOM 270 CA GLY A 19 -5.206 -3.790 0.834 1.00 0.00 C ATOM 271 C GLY A 19 -5.413 -2.290 0.609 1.00 0.00 C ATOM 272 O GLY A 19 -5.287 -1.805 -0.514 1.00 0.00 O ATOM 0 H GLY A 19 -5.123 -4.068 -1.241 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.885 -4.142 1.611 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.192 -3.971 1.191 1.00 0.00 H new ATOM 276 N THR A 20 -5.729 -1.600 1.694 1.00 0.00 N ATOM 277 CA THR A 20 -5.957 -0.166 1.629 1.00 0.00 C ATOM 278 C THR A 20 -4.764 0.534 0.976 1.00 0.00 C ATOM 279 O THR A 20 -3.614 0.181 1.237 1.00 0.00 O ATOM 280 CB THR A 20 -6.253 0.331 3.046 1.00 0.00 C ATOM 281 OG1 THR A 20 -6.251 -0.855 3.836 1.00 0.00 O ATOM 282 CG2 THR A 20 -7.675 0.874 3.191 1.00 0.00 C ATOM 0 H THR A 20 -5.833 -2.007 2.624 1.00 0.00 H new ATOM 0 HA THR A 20 -6.816 0.070 1.001 1.00 0.00 H new ATOM 0 HB THR A 20 -5.539 1.110 3.315 1.00 0.00 H new ATOM 0 HG1 THR A 20 -6.434 -0.626 4.771 1.00 0.00 H new ATOM 0 HG21 THR A 20 -7.832 1.213 4.215 1.00 0.00 H new ATOM 0 HG22 THR A 20 -7.817 1.710 2.506 1.00 0.00 H new ATOM 0 HG23 THR A 20 -8.391 0.087 2.956 1.00 0.00 H new ATOM 290 N CYS A 21 -5.077 1.513 0.141 1.00 0.00 N ATOM 291 CA CYS A 21 -4.051 2.208 -0.618 1.00 0.00 C ATOM 292 C CYS A 21 -4.023 3.668 -0.164 1.00 0.00 C ATOM 293 O CYS A 21 -5.032 4.367 -0.247 1.00 0.00 O ATOM 294 CB CYS A 21 -4.279 2.082 -2.125 1.00 0.00 C ATOM 295 SG CYS A 21 -5.812 2.873 -2.737 1.00 0.00 S ATOM 0 H CYS A 21 -6.028 1.842 -0.027 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.080 1.751 -0.425 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.428 2.521 -2.645 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.302 1.024 -2.388 1.00 0.00 H new ATOM 300 N ARG A 22 -2.857 4.086 0.306 1.00 0.00 N ATOM 301 CA ARG A 22 -2.656 5.475 0.681 1.00 0.00 C ATOM 302 C ARG A 22 -1.237 5.923 0.322 1.00 0.00 C ATOM 303 O ARG A 22 -0.274 5.527 0.978 1.00 0.00 O ATOM 304 CB ARG A 22 -2.884 5.681 2.179 1.00 0.00 C ATOM 305 CG ARG A 22 -4.011 4.780 2.690 1.00 0.00 C ATOM 306 CD ARG A 22 -4.232 4.975 4.192 1.00 0.00 C ATOM 307 NE ARG A 22 -5.366 4.144 4.650 1.00 0.00 N ATOM 308 CZ ARG A 22 -6.660 4.523 4.577 1.00 0.00 C ATOM 309 NH1 ARG A 22 -6.961 5.658 3.975 1.00 0.00 N ATOM 310 NH2 ARG A 22 -7.630 3.753 5.113 1.00 0.00 N ATOM 0 H ARG A 22 -2.042 3.487 0.436 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.381 6.074 0.129 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.965 5.465 2.724 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.131 6.725 2.373 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.932 5.003 2.151 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -3.768 3.737 2.487 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -3.329 4.705 4.739 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -4.431 6.025 4.405 1.00 0.00 H new ATOM 0 HE ARG A 22 -5.158 3.227 5.046 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -6.221 6.234 3.574 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -7.933 5.959 3.911 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -7.388 2.878 5.577 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -8.605 4.046 5.054 1.00 0.00 H new ATOM 320 N PHE A 23 -1.153 6.741 -0.716 1.00 0.00 N ATOM 321 CA PHE A 23 0.136 7.195 -1.208 1.00 0.00 C ATOM 322 C PHE A 23 0.533 8.523 -0.561 1.00 0.00 C ATOM 323 O PHE A 23 -0.231 9.486 -0.592 1.00 0.00 O ATOM 324 CB PHE A 23 -0.008 7.400 -2.718 1.00 0.00 C ATOM 325 CG PHE A 23 1.247 7.957 -3.393 1.00 0.00 C ATOM 326 CD1 PHE A 23 2.248 7.117 -3.765 1.00 0.00 C ATOM 327 CD2 PHE A 23 1.360 9.293 -3.620 1.00 0.00 C ATOM 328 CE1 PHE A 23 3.413 7.634 -4.392 1.00 0.00 C ATOM 329 CE2 PHE A 23 2.525 9.810 -4.247 1.00 0.00 C ATOM 330 CZ PHE A 23 3.527 8.969 -4.620 1.00 0.00 C ATOM 0 H PHE A 23 -1.957 7.101 -1.230 1.00 0.00 H new ATOM 0 HA PHE A 23 0.905 6.461 -0.969 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -0.264 6.447 -3.181 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.840 8.079 -2.904 1.00 0.00 H new ATOM 0 HD1 PHE A 23 2.158 6.056 -3.584 1.00 0.00 H new ATOM 0 HD2 PHE A 23 0.564 9.961 -3.324 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.208 6.966 -4.688 1.00 0.00 H new ATOM 0 HE2 PHE A 23 2.615 10.871 -4.428 1.00 0.00 H new ATOM 0 HZ PHE A 23 4.413 9.362 -5.097 1.00 0.00 H new ATOM 340 N LEU A 24 1.729 8.531 0.011 1.00 0.00 N ATOM 341 CA LEU A 24 2.258 9.741 0.620 1.00 0.00 C ATOM 342 C LEU A 24 2.841 10.642 -0.470 1.00 0.00 C ATOM 343 O LEU A 24 3.707 10.219 -1.234 1.00 0.00 O ATOM 344 CB LEU A 24 3.255 9.390 1.727 1.00 0.00 C ATOM 345 CG LEU A 24 2.863 9.818 3.142 1.00 0.00 C ATOM 346 CD1 LEU A 24 1.751 8.925 3.697 1.00 0.00 C ATOM 347 CD2 LEU A 24 4.084 9.851 4.063 1.00 0.00 C ATOM 0 H LEU A 24 2.346 7.720 0.066 1.00 0.00 H new ATOM 0 HA LEU A 24 1.461 10.304 1.106 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.406 8.311 1.724 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.214 9.847 1.483 1.00 0.00 H new ATOM 0 HG LEU A 24 2.468 10.833 3.094 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.491 9.251 4.704 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.873 8.996 3.055 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.096 7.891 3.728 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.777 10.158 5.063 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.531 8.858 4.110 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.814 10.560 3.674 1.00 0.00 H new ATOM 359 N VAL A 25 2.343 11.869 -0.507 1.00 0.00 N ATOM 360 CA VAL A 25 2.791 12.829 -1.502 1.00 0.00 C ATOM 361 C VAL A 25 3.974 13.622 -0.941 1.00 0.00 C ATOM 362 O VAL A 25 4.830 14.082 -1.695 1.00 0.00 O ATOM 363 CB VAL A 25 1.624 13.720 -1.931 1.00 0.00 C ATOM 364 CG1 VAL A 25 2.100 14.833 -2.868 1.00 0.00 C ATOM 365 CG2 VAL A 25 0.513 12.893 -2.582 1.00 0.00 C ATOM 0 H VAL A 25 1.634 12.221 0.136 1.00 0.00 H new ATOM 0 HA VAL A 25 3.138 12.317 -2.399 1.00 0.00 H new ATOM 0 HB VAL A 25 1.213 14.188 -1.036 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.251 15.452 -3.158 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.840 15.448 -2.356 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.549 14.392 -3.758 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.304 13.551 -2.878 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.906 12.384 -3.462 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.145 12.154 -1.870 1.00 0.00 H new ATOM 375 N GLN A 26 3.983 13.759 0.377 1.00 0.00 N ATOM 376 CA GLN A 26 5.007 14.548 1.041 1.00 0.00 C ATOM 377 C GLN A 26 6.349 13.813 1.003 1.00 0.00 C ATOM 378 O GLN A 26 7.405 14.440 1.071 1.00 0.00 O ATOM 379 CB GLN A 26 4.601 14.875 2.479 1.00 0.00 C ATOM 380 CG GLN A 26 4.267 13.601 3.257 1.00 0.00 C ATOM 381 CD GLN A 26 4.366 13.840 4.765 1.00 0.00 C ATOM 382 OE1 GLN A 26 3.381 13.854 5.484 1.00 0.00 O ATOM 383 NE2 GLN A 26 5.609 14.023 5.204 1.00 0.00 N ATOM 0 H GLN A 26 3.297 13.337 1.003 1.00 0.00 H new ATOM 0 HA GLN A 26 5.116 15.492 0.506 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.411 15.408 2.977 1.00 0.00 H new ATOM 0 HB3 GLN A 26 3.737 15.540 2.475 1.00 0.00 H new ATOM 0 HG2 GLN A 26 3.261 13.268 3.003 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.950 12.803 2.966 1.00 0.00 H new ATOM 0 HE21 GLN A 26 6.390 13.999 4.548 1.00 0.00 H new ATOM 0 HE22 GLN A 26 5.781 14.187 6.196 1.00 0.00 H new ATOM 392 N GLU A 27 6.263 12.496 0.896 1.00 0.00 N ATOM 393 CA GLU A 27 7.458 11.673 0.805 1.00 0.00 C ATOM 394 C GLU A 27 7.478 10.910 -0.520 1.00 0.00 C ATOM 395 O GLU A 27 8.416 10.165 -0.798 1.00 0.00 O ATOM 396 CB GLU A 27 7.553 10.713 1.992 1.00 0.00 C ATOM 397 CG GLU A 27 7.839 11.471 3.290 1.00 0.00 C ATOM 398 CD GLU A 27 9.249 12.063 3.280 1.00 0.00 C ATOM 399 OE1 GLU A 27 10.236 11.315 3.213 1.00 0.00 O ATOM 400 OE2 GLU A 27 9.301 13.351 3.344 1.00 0.00 O ATOM 0 H GLU A 27 5.385 11.978 0.870 1.00 0.00 H new ATOM 0 HA GLU A 27 8.329 12.327 0.838 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.621 10.157 2.090 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.342 9.983 1.812 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.107 12.268 3.418 1.00 0.00 H new ATOM 0 HG3 GLU A 27 7.729 10.798 4.140 1.00 0.00 H new ATOM 407 N ASP A 28 6.431 11.122 -1.305 1.00 0.00 N ATOM 408 CA ASP A 28 6.292 10.428 -2.573 1.00 0.00 C ATOM 409 C ASP A 28 6.590 8.940 -2.369 1.00 0.00 C ATOM 410 O ASP A 28 7.336 8.341 -3.143 1.00 0.00 O ATOM 411 CB ASP A 28 7.279 10.969 -3.609 1.00 0.00 C ATOM 412 CG ASP A 28 7.184 12.474 -3.868 1.00 0.00 C ATOM 413 OD1 ASP A 28 7.804 13.215 -3.013 1.00 0.00 O ATOM 414 OD2 ASP A 28 6.548 12.916 -4.836 1.00 0.00 O ATOM 0 H ASP A 28 5.671 11.766 -1.086 1.00 0.00 H new ATOM 0 HA ASP A 28 5.274 10.581 -2.931 1.00 0.00 H new ATOM 0 HB2 ASP A 28 8.292 10.735 -3.281 1.00 0.00 H new ATOM 0 HB3 ASP A 28 7.120 10.443 -4.550 1.00 0.00 H new ATOM 419 N LYS A 29 5.992 8.387 -1.325 1.00 0.00 N ATOM 420 CA LYS A 29 6.234 6.999 -0.971 1.00 0.00 C ATOM 421 C LYS A 29 4.897 6.269 -0.838 1.00 0.00 C ATOM 422 O LYS A 29 4.024 6.698 -0.084 1.00 0.00 O ATOM 423 CB LYS A 29 7.111 6.911 0.280 1.00 0.00 C ATOM 424 CG LYS A 29 8.565 7.260 -0.044 1.00 0.00 C ATOM 425 CD LYS A 29 9.424 5.997 -0.137 1.00 0.00 C ATOM 426 CE LYS A 29 9.825 5.502 1.254 1.00 0.00 C ATOM 427 NZ LYS A 29 10.621 4.259 1.152 1.00 0.00 N ATOM 0 H LYS A 29 5.339 8.876 -0.712 1.00 0.00 H new ATOM 0 HA LYS A 29 6.793 6.497 -1.760 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.732 7.591 1.043 1.00 0.00 H new ATOM 0 HB3 LYS A 29 7.059 5.904 0.695 1.00 0.00 H new ATOM 0 HG2 LYS A 29 8.611 7.805 -0.987 1.00 0.00 H new ATOM 0 HG3 LYS A 29 8.965 7.920 0.726 1.00 0.00 H new ATOM 0 HD2 LYS A 29 8.872 5.216 -0.660 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.318 6.204 -0.725 1.00 0.00 H new ATOM 0 HE2 LYS A 29 10.404 6.270 1.767 1.00 0.00 H new ATOM 0 HE3 LYS A 29 8.933 5.321 1.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 10.885 3.937 2.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 10.057 3.523 0.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 11.482 4.442 0.598 1.00 0.00 H new ATOM 440 N PRO A 30 4.712 5.158 -1.562 1.00 0.00 N ATOM 441 CA PRO A 30 3.488 4.363 -1.425 1.00 0.00 C ATOM 442 C PRO A 30 3.402 3.666 -0.076 1.00 0.00 C ATOM 443 O PRO A 30 4.348 3.003 0.345 1.00 0.00 O ATOM 444 CB PRO A 30 3.577 3.359 -2.577 1.00 0.00 C ATOM 445 CG PRO A 30 5.054 3.212 -2.808 1.00 0.00 C ATOM 446 CD PRO A 30 5.633 4.574 -2.555 1.00 0.00 C ATOM 0 HA PRO A 30 2.589 4.978 -1.469 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.116 2.407 -2.315 1.00 0.00 H new ATOM 0 HB3 PRO A 30 3.067 3.725 -3.468 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.485 2.470 -2.136 1.00 0.00 H new ATOM 0 HG3 PRO A 30 5.262 2.879 -3.825 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.651 4.513 -2.171 1.00 0.00 H new ATOM 0 HD3 PRO A 30 5.671 5.170 -3.467 1.00 0.00 H new ATOM 454 N ALA A 31 2.258 3.837 0.570 1.00 0.00 N ATOM 455 CA ALA A 31 2.023 3.206 1.857 1.00 0.00 C ATOM 456 C ALA A 31 0.668 2.498 1.835 1.00 0.00 C ATOM 457 O ALA A 31 -0.377 3.148 1.822 1.00 0.00 O ATOM 458 CB ALA A 31 2.114 4.258 2.965 1.00 0.00 C ATOM 0 H ALA A 31 1.483 4.404 0.226 1.00 0.00 H new ATOM 0 HA ALA A 31 2.784 2.452 2.059 1.00 0.00 H new ATOM 0 HB1 ALA A 31 1.938 3.785 3.931 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.106 4.709 2.958 1.00 0.00 H new ATOM 0 HB3 ALA A 31 1.363 5.030 2.796 1.00 0.00 H new ATOM 464 N CYS A 32 0.727 1.175 1.831 1.00 0.00 N ATOM 465 CA CYS A 32 -0.480 0.371 1.762 1.00 0.00 C ATOM 466 C CYS A 32 -0.713 -0.267 3.133 1.00 0.00 C ATOM 467 O CYS A 32 0.236 -0.685 3.795 1.00 0.00 O ATOM 468 CB CYS A 32 -0.400 -0.678 0.650 1.00 0.00 C ATOM 469 SG CYS A 32 -1.724 -1.941 0.689 1.00 0.00 S ATOM 0 H CYS A 32 1.594 0.639 1.875 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.328 1.007 1.510 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.431 -0.169 -0.313 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.565 -1.181 0.713 1.00 0.00 H new ATOM 474 N VAL A 33 -1.979 -0.323 3.517 1.00 0.00 N ATOM 475 CA VAL A 33 -2.361 -1.016 4.736 1.00 0.00 C ATOM 476 C VAL A 33 -3.027 -2.346 4.374 1.00 0.00 C ATOM 477 O VAL A 33 -3.985 -2.375 3.603 1.00 0.00 O ATOM 478 CB VAL A 33 -3.253 -0.116 5.593 1.00 0.00 C ATOM 479 CG1 VAL A 33 -3.539 -0.760 6.951 1.00 0.00 C ATOM 480 CG2 VAL A 33 -2.629 1.270 5.764 1.00 0.00 C ATOM 0 H VAL A 33 -2.754 0.100 3.006 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.481 -1.245 5.336 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.204 0.006 5.074 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -4.175 -0.099 7.540 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.046 -1.714 6.802 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -2.600 -0.926 7.480 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -3.283 1.890 6.377 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.658 1.174 6.251 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -2.501 1.734 4.786 1.00 0.00 H new ATOM 490 N CYS A 34 -2.492 -3.414 4.947 1.00 0.00 N ATOM 491 CA CYS A 34 -2.933 -4.753 4.593 1.00 0.00 C ATOM 492 C CYS A 34 -4.306 -4.989 5.226 1.00 0.00 C ATOM 493 O CYS A 34 -4.689 -4.292 6.164 1.00 0.00 O ATOM 494 CB CYS A 34 -1.917 -5.814 5.020 1.00 0.00 C ATOM 495 SG CYS A 34 -1.867 -7.301 3.955 1.00 0.00 S ATOM 0 H CYS A 34 -1.757 -3.380 5.654 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.014 -4.838 3.509 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.925 -5.362 5.035 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.142 -6.123 6.041 1.00 0.00 H new ATOM 500 N HIS A 35 -5.007 -5.977 4.688 1.00 0.00 N ATOM 501 CA HIS A 35 -6.344 -6.289 5.163 1.00 0.00 C ATOM 502 C HIS A 35 -6.286 -7.488 6.111 1.00 0.00 C ATOM 503 O HIS A 35 -7.320 -8.005 6.529 1.00 0.00 O ATOM 504 CB HIS A 35 -7.300 -6.508 3.989 1.00 0.00 C ATOM 505 CG HIS A 35 -7.957 -5.244 3.486 1.00 0.00 C ATOM 506 ND1 HIS A 35 -7.472 -3.981 3.778 1.00 0.00 N ATOM 507 CD2 HIS A 35 -9.063 -5.063 2.708 1.00 0.00 C ATOM 508 CE1 HIS A 35 -8.260 -3.088 3.197 1.00 0.00 C ATOM 509 NE2 HIS A 35 -9.245 -3.760 2.536 1.00 0.00 N ATOM 0 H HIS A 35 -4.674 -6.571 3.929 1.00 0.00 H new ATOM 0 HA HIS A 35 -6.740 -5.444 5.726 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -6.751 -6.971 3.169 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -8.075 -7.212 4.292 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -9.685 -5.847 2.301 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.142 -2.015 3.240 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -9.998 -3.332 1.998 1.00 0.00 H new ATOM 517 N SER A 36 -5.064 -7.894 6.425 1.00 0.00 N ATOM 518 CA SER A 36 -4.856 -9.000 7.343 1.00 0.00 C ATOM 519 C SER A 36 -5.294 -10.313 6.690 1.00 0.00 C ATOM 520 O SER A 36 -6.102 -10.309 5.762 1.00 0.00 O ATOM 521 CB SER A 36 -5.616 -8.779 8.652 1.00 0.00 C ATOM 522 OG SER A 36 -5.064 -9.539 9.725 1.00 0.00 O ATOM 0 H SER A 36 -4.208 -7.476 6.060 1.00 0.00 H new ATOM 0 HA SER A 36 -3.793 -9.055 7.576 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.595 -7.720 8.909 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.662 -9.053 8.515 1.00 0.00 H new ATOM 0 HG SER A 36 -5.576 -9.369 10.543 1.00 0.00 H new ATOM 528 N GLY A 37 -4.740 -11.403 7.199 1.00 0.00 N ATOM 529 CA GLY A 37 -5.066 -12.721 6.678 1.00 0.00 C ATOM 530 C GLY A 37 -4.251 -13.029 5.421 1.00 0.00 C ATOM 531 O GLY A 37 -4.707 -13.767 4.548 1.00 0.00 O ATOM 0 H GLY A 37 -4.068 -11.402 7.966 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.868 -13.476 7.439 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.130 -12.772 6.448 1.00 0.00 H new ATOM 535 N TYR A 38 -3.061 -12.449 5.368 1.00 0.00 N ATOM 536 CA TYR A 38 -2.180 -12.651 4.231 1.00 0.00 C ATOM 537 C TYR A 38 -0.714 -12.668 4.669 1.00 0.00 C ATOM 538 O TYR A 38 -0.409 -12.433 5.837 1.00 0.00 O ATOM 539 CB TYR A 38 -2.409 -11.457 3.302 1.00 0.00 C ATOM 540 CG TYR A 38 -3.857 -11.303 2.832 1.00 0.00 C ATOM 541 CD1 TYR A 38 -4.420 -12.254 2.006 1.00 0.00 C ATOM 542 CD2 TYR A 38 -4.600 -10.212 3.235 1.00 0.00 C ATOM 543 CE1 TYR A 38 -5.783 -12.109 1.564 1.00 0.00 C ATOM 544 CE2 TYR A 38 -5.963 -10.066 2.792 1.00 0.00 C ATOM 545 CZ TYR A 38 -6.487 -11.022 1.980 1.00 0.00 C ATOM 546 OH TYR A 38 -7.774 -10.885 1.563 1.00 0.00 O ATOM 0 H TYR A 38 -2.686 -11.839 6.095 1.00 0.00 H new ATOM 0 HA TYR A 38 -2.392 -13.604 3.746 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -2.106 -10.545 3.817 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -1.764 -11.559 2.430 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -3.838 -13.108 1.691 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -4.160 -9.468 3.882 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -6.236 -12.846 0.917 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -6.555 -9.216 3.098 1.00 0.00 H new ATOM 0 HH TYR A 38 -8.154 -10.063 1.938 1.00 0.00 H new ATOM 556 N VAL A 39 0.154 -12.947 3.708 1.00 0.00 N ATOM 557 CA VAL A 39 1.577 -13.037 3.989 1.00 0.00 C ATOM 558 C VAL A 39 2.065 -11.704 4.559 1.00 0.00 C ATOM 559 O VAL A 39 2.723 -11.673 5.598 1.00 0.00 O ATOM 560 CB VAL A 39 2.333 -13.460 2.728 1.00 0.00 C ATOM 561 CG1 VAL A 39 3.846 -13.361 2.936 1.00 0.00 C ATOM 562 CG2 VAL A 39 1.932 -14.872 2.296 1.00 0.00 C ATOM 0 H VAL A 39 -0.100 -13.114 2.734 1.00 0.00 H new ATOM 0 HA VAL A 39 1.770 -13.802 4.741 1.00 0.00 H new ATOM 0 HB VAL A 39 2.059 -12.773 1.927 1.00 0.00 H new ATOM 0 HG11 VAL A 39 4.359 -13.667 2.025 1.00 0.00 H new ATOM 0 HG12 VAL A 39 4.114 -12.332 3.175 1.00 0.00 H new ATOM 0 HG13 VAL A 39 4.144 -14.013 3.757 1.00 0.00 H new ATOM 0 HG21 VAL A 39 2.484 -15.148 1.397 1.00 0.00 H new ATOM 0 HG22 VAL A 39 2.164 -15.576 3.095 1.00 0.00 H new ATOM 0 HG23 VAL A 39 0.862 -14.899 2.087 1.00 0.00 H new ATOM 572 N GLY A 40 1.725 -10.635 3.855 1.00 0.00 N ATOM 573 CA GLY A 40 2.085 -9.300 4.300 1.00 0.00 C ATOM 574 C GLY A 40 3.092 -8.657 3.345 1.00 0.00 C ATOM 575 O GLY A 40 3.379 -7.465 3.450 1.00 0.00 O ATOM 0 H GLY A 40 1.204 -10.666 2.979 1.00 0.00 H new ATOM 0 HA2 GLY A 40 1.191 -8.680 4.362 1.00 0.00 H new ATOM 0 HA3 GLY A 40 2.509 -9.349 5.303 1.00 0.00 H new ATOM 579 N ALA A 41 3.602 -9.475 2.436 1.00 0.00 N ATOM 580 CA ALA A 41 4.564 -8.997 1.457 1.00 0.00 C ATOM 581 C ALA A 41 3.965 -7.814 0.695 1.00 0.00 C ATOM 582 O ALA A 41 4.414 -6.679 0.853 1.00 0.00 O ATOM 583 CB ALA A 41 4.959 -10.147 0.528 1.00 0.00 C ATOM 0 H ALA A 41 3.368 -10.465 2.357 1.00 0.00 H new ATOM 0 HA ALA A 41 5.471 -8.647 1.949 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.681 -9.790 -0.207 1.00 0.00 H new ATOM 0 HB2 ALA A 41 5.405 -10.951 1.114 1.00 0.00 H new ATOM 0 HB3 ALA A 41 4.073 -10.521 0.015 1.00 0.00 H new ATOM 589 N ARG A 42 2.961 -8.117 -0.114 1.00 0.00 N ATOM 590 CA ARG A 42 2.219 -7.079 -0.808 1.00 0.00 C ATOM 591 C ARG A 42 0.714 -7.313 -0.661 1.00 0.00 C ATOM 592 O ARG A 42 -0.084 -6.702 -1.369 1.00 0.00 O ATOM 593 CB ARG A 42 2.580 -7.045 -2.294 1.00 0.00 C ATOM 594 CG ARG A 42 2.658 -5.606 -2.807 1.00 0.00 C ATOM 595 CD ARG A 42 4.101 -5.097 -2.792 1.00 0.00 C ATOM 596 NE ARG A 42 4.584 -4.981 -1.398 1.00 0.00 N ATOM 597 CZ ARG A 42 4.486 -3.859 -0.654 1.00 0.00 C ATOM 598 NH1 ARG A 42 3.997 -2.765 -1.208 1.00 0.00 N ATOM 599 NH2 ARG A 42 4.881 -3.856 0.636 1.00 0.00 N ATOM 0 H ARG A 42 2.644 -9.068 -0.304 1.00 0.00 H new ATOM 0 HA ARG A 42 2.487 -6.123 -0.358 1.00 0.00 H new ATOM 0 HB2 ARG A 42 3.537 -7.543 -2.451 1.00 0.00 H new ATOM 0 HB3 ARG A 42 1.835 -7.599 -2.866 1.00 0.00 H new ATOM 0 HG2 ARG A 42 2.261 -5.555 -3.821 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.034 -4.961 -2.188 1.00 0.00 H new ATOM 0 HD2 ARG A 42 4.741 -5.779 -3.352 1.00 0.00 H new ATOM 0 HD3 ARG A 42 4.158 -4.128 -3.287 1.00 0.00 H new ATOM 0 HE ARG A 42 5.018 -5.800 -0.973 1.00 0.00 H new ATOM 0 HH11 ARG A 42 3.700 -2.776 -2.184 1.00 0.00 H new ATOM 0 HH12 ARG A 42 3.916 -1.908 -0.660 1.00 0.00 H new ATOM 0 HH21 ARG A 42 5.257 -4.706 1.056 1.00 0.00 H new ATOM 0 HH22 ARG A 42 4.804 -3.004 1.191 1.00 0.00 H new ATOM 609 N CYS A 43 0.373 -8.199 0.263 1.00 0.00 N ATOM 610 CA CYS A 43 -1.019 -8.546 0.489 1.00 0.00 C ATOM 611 C CYS A 43 -1.584 -9.133 -0.806 1.00 0.00 C ATOM 612 O CYS A 43 -2.696 -8.797 -1.210 1.00 0.00 O ATOM 613 CB CYS A 43 -1.831 -7.344 0.973 1.00 0.00 C ATOM 614 SG CYS A 43 -1.034 -6.360 2.293 1.00 0.00 S ATOM 0 H CYS A 43 1.037 -8.687 0.864 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.086 -9.289 1.283 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -2.030 -6.692 0.123 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.796 -7.698 1.336 1.00 0.00 H new ATOM 619 N GLU A 44 -0.791 -9.999 -1.421 1.00 0.00 N ATOM 620 CA GLU A 44 -1.213 -10.660 -2.644 1.00 0.00 C ATOM 621 C GLU A 44 -1.428 -12.154 -2.394 1.00 0.00 C ATOM 622 O GLU A 44 -2.367 -12.746 -2.923 1.00 0.00 O ATOM 623 CB GLU A 44 -0.197 -10.433 -3.767 1.00 0.00 C ATOM 624 CG GLU A 44 -0.665 -11.086 -5.068 1.00 0.00 C ATOM 625 CD GLU A 44 0.202 -10.639 -6.248 1.00 0.00 C ATOM 626 OE1 GLU A 44 1.257 -11.353 -6.451 1.00 0.00 O ATOM 627 OE2 GLU A 44 -0.132 -9.656 -6.925 1.00 0.00 O ATOM 0 H GLU A 44 0.140 -10.258 -1.095 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.161 -10.225 -2.961 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.055 -9.364 -3.923 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.770 -10.844 -3.477 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -0.622 -12.171 -4.971 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -1.706 -10.824 -5.257 1.00 0.00 H new ATOM 634 N HIS A 45 -0.543 -12.720 -1.586 1.00 0.00 N ATOM 635 CA HIS A 45 -0.610 -14.137 -1.278 1.00 0.00 C ATOM 636 C HIS A 45 -1.277 -14.335 0.085 1.00 0.00 C ATOM 637 O HIS A 45 -1.345 -13.404 0.887 1.00 0.00 O ATOM 638 CB HIS A 45 0.777 -14.778 -1.358 1.00 0.00 C ATOM 639 CG HIS A 45 0.841 -15.995 -2.250 1.00 0.00 C ATOM 640 ND1 HIS A 45 0.937 -15.910 -3.627 1.00 0.00 N ATOM 641 CD2 HIS A 45 0.822 -17.325 -1.945 1.00 0.00 C ATOM 642 CE1 HIS A 45 0.973 -17.140 -4.120 1.00 0.00 C ATOM 643 NE2 HIS A 45 0.901 -18.015 -3.075 1.00 0.00 N ATOM 0 H HIS A 45 0.224 -12.222 -1.135 1.00 0.00 H new ATOM 0 HA HIS A 45 -1.224 -14.645 -2.022 1.00 0.00 H new ATOM 0 HB2 HIS A 45 1.488 -14.036 -1.721 1.00 0.00 H new ATOM 0 HB3 HIS A 45 1.094 -15.059 -0.354 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.754 -17.744 -0.952 1.00 0.00 H new ATOM 0 HE1 HIS A 45 1.046 -17.403 -5.165 1.00 0.00 H new ATOM 0 HE2 HIS A 45 0.907 -19.032 -3.151 1.00 0.00 H new ATOM 651 N ALA A 46 -1.750 -15.552 0.306 1.00 0.00 N ATOM 652 CA ALA A 46 -2.469 -15.866 1.530 1.00 0.00 C ATOM 653 C ALA A 46 -1.719 -16.962 2.289 1.00 0.00 C ATOM 654 O ALA A 46 -1.664 -18.106 1.841 1.00 0.00 O ATOM 655 CB ALA A 46 -3.904 -16.269 1.189 1.00 0.00 C ATOM 0 H ALA A 46 -1.650 -16.333 -0.342 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.522 -14.993 2.180 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -4.444 -16.505 2.106 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -4.401 -15.445 0.677 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.892 -17.145 0.540 1.00 0.00 H new ATOM 661 N ASP A 47 -1.163 -16.573 3.427 1.00 0.00 N ATOM 662 CA ASP A 47 -0.417 -17.509 4.253 1.00 0.00 C ATOM 663 C ASP A 47 -1.376 -18.560 4.816 1.00 0.00 C ATOM 664 O ASP A 47 -1.246 -19.746 4.518 1.00 0.00 O ATOM 665 CB ASP A 47 0.246 -16.794 5.432 1.00 0.00 C ATOM 666 CG ASP A 47 1.042 -17.702 6.372 1.00 0.00 C ATOM 667 OD1 ASP A 47 2.121 -18.198 5.866 1.00 0.00 O ATOM 668 OD2 ASP A 47 0.653 -17.923 7.528 1.00 0.00 O ATOM 0 H ASP A 47 -1.214 -15.624 3.797 1.00 0.00 H new ATOM 0 HA ASP A 47 0.351 -17.970 3.632 1.00 0.00 H new ATOM 0 HB2 ASP A 47 0.913 -16.025 5.043 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -0.526 -16.285 6.010 1.00 0.00 H new ATOM 673 N LEU A 48 -2.317 -18.087 5.620 1.00 0.00 N ATOM 674 CA LEU A 48 -3.309 -18.969 6.212 1.00 0.00 C ATOM 675 C LEU A 48 -2.607 -20.192 6.805 1.00 0.00 C ATOM 676 O LEU A 48 -3.044 -21.323 6.601 1.00 0.00 O ATOM 677 CB LEU A 48 -4.393 -19.318 5.191 1.00 0.00 C ATOM 678 CG LEU A 48 -5.589 -18.366 5.130 1.00 0.00 C ATOM 679 CD1 LEU A 48 -5.126 -16.912 5.013 1.00 0.00 C ATOM 680 CD2 LEU A 48 -6.544 -18.755 3.999 1.00 0.00 C ATOM 0 H LEU A 48 -2.414 -17.104 5.875 1.00 0.00 H new ATOM 0 HA LEU A 48 -3.825 -18.468 7.031 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -3.934 -19.357 4.203 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -4.762 -20.320 5.411 1.00 0.00 H new ATOM 0 HG LEU A 48 -6.144 -18.455 6.064 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.995 -16.256 4.971 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -4.517 -16.653 5.879 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -4.536 -16.790 4.105 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -7.385 -18.062 3.978 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -6.016 -18.713 3.046 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -6.912 -19.767 4.166 1.00 0.00 H new ATOM 692 N LEU A 49 -1.531 -19.924 7.531 1.00 0.00 N ATOM 693 CA LEU A 49 -0.775 -20.987 8.169 1.00 0.00 C ATOM 694 C LEU A 49 -0.304 -20.516 9.546 1.00 0.00 C ATOM 695 O LEU A 49 -0.939 -20.811 10.557 1.00 0.00 O ATOM 696 CB LEU A 49 0.362 -21.457 7.259 1.00 0.00 C ATOM 697 CG LEU A 49 1.330 -22.474 7.865 1.00 0.00 C ATOM 698 CD1 LEU A 49 0.600 -23.759 8.260 1.00 0.00 C ATOM 699 CD2 LEU A 49 2.502 -22.747 6.921 1.00 0.00 C ATOM 0 H LEU A 49 -1.165 -18.985 7.691 1.00 0.00 H new ATOM 0 HA LEU A 49 -1.407 -21.861 8.329 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.075 -21.892 6.360 1.00 0.00 H new ATOM 0 HB3 LEU A 49 0.934 -20.584 6.945 1.00 0.00 H new ATOM 0 HG LEU A 49 1.746 -22.047 8.778 1.00 0.00 H new ATOM 0 HD11 LEU A 49 1.312 -24.465 8.688 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -0.170 -23.528 8.996 1.00 0.00 H new ATOM 0 HD13 LEU A 49 0.137 -24.201 7.377 1.00 0.00 H new ATOM 0 HD21 LEU A 49 3.175 -23.474 7.377 1.00 0.00 H new ATOM 0 HD22 LEU A 49 2.125 -23.143 5.978 1.00 0.00 H new ATOM 0 HD23 LEU A 49 3.043 -21.819 6.734 1.00 0.00 H new ATOM 711 N ALA A 50 0.805 -19.792 9.542 1.00 0.00 N ATOM 712 CA ALA A 50 1.365 -19.273 10.779 1.00 0.00 C ATOM 713 C ALA A 50 1.550 -20.422 11.771 1.00 0.00 C ATOM 714 O ALA A 50 2.113 -21.461 11.426 1.00 0.00 O ATOM 715 CB ALA A 50 0.457 -18.170 11.327 1.00 0.00 C ATOM 0 H ALA A 50 1.331 -19.552 8.702 1.00 0.00 H new ATOM 0 HA ALA A 50 2.345 -18.830 10.601 1.00 0.00 H new ATOM 0 HB1 ALA A 50 0.877 -17.781 12.255 1.00 0.00 H new ATOM 0 HB2 ALA A 50 0.382 -17.364 10.597 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -0.535 -18.578 11.521 1.00 0.00 H new TER 721 ALA A 50