USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 345 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 -75:sc= 1.21 USER MOD Set 1.2: A 35 HIS : no HE2:sc= 0.451 K(o=1.7,f=-6.5!) USER MOD Single : A 1 VAL N :NH3+ 174:sc= -0.431 (180deg=-0.817) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS :FLIP no HD1:sc= -1.51 F(o=-2.4!,f=-1.5) USER MOD Single : A 6 ASN :FLIP amide:sc= 0.382 F(o=-3.4!,f=0.38) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= 0.307 K(o=0.31,f=-4.4!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.144 USER MOD Single : A 14 GLN : amide:sc= -0.0594 K(o=-0.059,f=-0.69) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 26 GLN : amide:sc= -0.0993 K(o=-0.099,f=-1.8!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot -74:sc= 0.814 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HD1:sc= -1.35! C(o=-1.3!,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 18.820 0.451 3.834 1.00 0.00 N ATOM 2 CA VAL A 1 17.748 1.487 3.731 1.00 0.00 C ATOM 3 C VAL A 1 17.928 2.285 2.437 1.00 0.00 C ATOM 4 O VAL A 1 18.862 2.063 1.694 1.00 0.00 O ATOM 5 CB VAL A 1 17.807 2.443 4.920 1.00 0.00 C ATOM 6 CG1 VAL A 1 16.802 1.991 5.982 1.00 0.00 C ATOM 7 CG2 VAL A 1 19.216 2.419 5.517 1.00 0.00 C ATOM 0 H1 VAL A 1 18.758 -0.022 4.758 1.00 0.00 H new ATOM 0 H2 VAL A 1 18.698 -0.252 3.077 1.00 0.00 H new ATOM 0 H3 VAL A 1 19.751 0.904 3.739 1.00 0.00 H new ATOM 0 HA VAL A 1 16.781 0.984 3.728 1.00 0.00 H new ATOM 0 HB VAL A 1 17.564 3.453 4.591 1.00 0.00 H new ATOM 0 HG11 VAL A 1 16.841 2.671 6.833 1.00 0.00 H new ATOM 0 HG12 VAL A 1 15.798 1.997 5.558 1.00 0.00 H new ATOM 0 HG13 VAL A 1 17.050 0.982 6.312 1.00 0.00 H new ATOM 0 HG21 VAL A 1 19.263 3.100 6.367 1.00 0.00 H new ATOM 0 HG22 VAL A 1 19.453 1.408 5.849 1.00 0.00 H new ATOM 0 HG23 VAL A 1 19.937 2.731 4.761 1.00 0.00 H new ATOM 19 N VAL A 2 17.026 3.199 2.200 1.00 0.00 N ATOM 20 CA VAL A 2 17.116 4.029 0.959 1.00 0.00 C ATOM 21 C VAL A 2 17.143 3.132 -0.279 1.00 0.00 C ATOM 22 O VAL A 2 18.094 2.411 -0.509 1.00 0.00 O ATOM 23 CB VAL A 2 18.387 4.876 1.005 1.00 0.00 C ATOM 24 CG1 VAL A 2 18.367 5.875 -0.155 1.00 0.00 C ATOM 25 CG2 VAL A 2 18.435 5.645 2.328 1.00 0.00 C ATOM 0 H VAL A 2 16.234 3.408 2.807 1.00 0.00 H new ATOM 0 HA VAL A 2 16.243 4.679 0.903 1.00 0.00 H new ATOM 0 HB VAL A 2 19.261 4.230 0.923 1.00 0.00 H new ATOM 0 HG11 VAL A 2 19.272 6.483 -0.128 1.00 0.00 H new ATOM 0 HG12 VAL A 2 18.322 5.334 -1.100 1.00 0.00 H new ATOM 0 HG13 VAL A 2 17.493 6.521 -0.064 1.00 0.00 H new ATOM 0 HG21 VAL A 2 19.341 6.250 2.364 1.00 0.00 H new ATOM 0 HG22 VAL A 2 17.562 6.293 2.404 1.00 0.00 H new ATOM 0 HG23 VAL A 2 18.437 4.940 3.159 1.00 0.00 H new ATOM 35 N SER A 3 16.099 3.197 -1.053 1.00 0.00 N ATOM 36 CA SER A 3 16.045 2.354 -2.278 1.00 0.00 C ATOM 37 C SER A 3 16.036 0.871 -1.888 1.00 0.00 C ATOM 38 O SER A 3 17.070 0.259 -1.707 1.00 0.00 O ATOM 39 CB SER A 3 17.262 2.664 -3.153 1.00 0.00 C ATOM 40 OG SER A 3 16.727 2.766 -4.463 1.00 0.00 O ATOM 0 H SER A 3 15.286 3.792 -0.893 1.00 0.00 H new ATOM 0 HA SER A 3 15.134 2.572 -2.836 1.00 0.00 H new ATOM 0 HB2 SER A 3 17.748 3.591 -2.847 1.00 0.00 H new ATOM 0 HB3 SER A 3 18.011 1.875 -3.088 1.00 0.00 H new ATOM 0 HG SER A 3 17.448 2.967 -5.096 1.00 0.00 H new ATOM 46 N HIS A 4 14.858 0.330 -1.755 1.00 0.00 N ATOM 47 CA HIS A 4 14.747 -1.106 -1.374 1.00 0.00 C ATOM 48 C HIS A 4 13.330 -1.609 -1.663 1.00 0.00 C ATOM 49 O HIS A 4 13.065 -2.162 -2.711 1.00 0.00 O ATOM 50 CB HIS A 4 15.045 -1.246 0.118 1.00 0.00 C ATOM 51 CG HIS A 4 16.509 -1.646 0.313 1.00 0.00 C ATOM 52 ND1 HIS A 4 17.605 -0.866 0.632 1.00 0.00 N flip ATOM 53 CD2 HIS A 4 16.953 -2.813 0.214 1.00 0.00 C flip ATOM 54 CE1 HIS A 4 18.706 -1.653 0.714 1.00 0.00 C flip ATOM 55 NE2 HIS A 4 18.204 -2.853 0.438 1.00 0.00 N flip ATOM 0 H HIS A 4 13.972 0.816 -1.892 1.00 0.00 H new ATOM 0 HA HIS A 4 15.459 -1.696 -1.951 1.00 0.00 H new ATOM 0 HB2 HIS A 4 14.843 -0.305 0.629 1.00 0.00 H new ATOM 0 HB3 HIS A 4 14.390 -1.996 0.561 1.00 0.00 H new ATOM 0 HD2 HIS A 4 16.350 -3.675 -0.030 1.00 0.00 H new ATOM 0 HE1 HIS A 4 19.725 -1.377 0.944 1.00 0.00 H new ATOM 0 HE2 HIS A 4 18.759 -3.708 0.409 1.00 0.00 H new ATOM 63 N PHE A 5 12.447 -1.404 -0.722 1.00 0.00 N ATOM 64 CA PHE A 5 11.037 -1.851 -0.921 1.00 0.00 C ATOM 65 C PHE A 5 10.078 -0.834 -0.293 1.00 0.00 C ATOM 66 O PHE A 5 8.879 -1.035 -0.271 1.00 0.00 O ATOM 67 CB PHE A 5 10.842 -3.220 -0.265 1.00 0.00 C ATOM 68 CG PHE A 5 11.085 -3.109 1.243 1.00 0.00 C ATOM 69 CD1 PHE A 5 10.093 -2.632 2.083 1.00 0.00 C ATOM 70 CD2 PHE A 5 12.302 -3.486 1.786 1.00 0.00 C ATOM 71 CE1 PHE A 5 10.315 -2.535 3.442 1.00 0.00 C ATOM 72 CE2 PHE A 5 12.520 -3.385 3.146 1.00 0.00 C ATOM 73 CZ PHE A 5 11.527 -2.910 3.971 1.00 0.00 C ATOM 0 H PHE A 5 12.639 -0.949 0.171 1.00 0.00 H new ATOM 0 HA PHE A 5 10.827 -1.926 -1.988 1.00 0.00 H new ATOM 0 HB2 PHE A 5 9.832 -3.584 -0.455 1.00 0.00 H new ATOM 0 HB3 PHE A 5 11.530 -3.944 -0.702 1.00 0.00 H new ATOM 0 HD1 PHE A 5 9.140 -2.334 1.672 1.00 0.00 H new ATOM 0 HD2 PHE A 5 13.084 -3.861 1.143 1.00 0.00 H new ATOM 0 HE1 PHE A 5 9.535 -2.164 4.091 1.00 0.00 H new ATOM 0 HE2 PHE A 5 13.472 -3.680 3.563 1.00 0.00 H new ATOM 0 HZ PHE A 5 11.700 -2.832 5.034 1.00 0.00 H new ATOM 83 N ASN A 6 10.633 0.243 0.203 1.00 0.00 N ATOM 84 CA ASN A 6 9.779 1.290 0.842 1.00 0.00 C ATOM 85 C ASN A 6 9.541 2.457 -0.126 1.00 0.00 C ATOM 86 O ASN A 6 9.789 2.347 -1.310 1.00 0.00 O ATOM 87 CB ASN A 6 10.488 1.814 2.091 1.00 0.00 C ATOM 88 CG ASN A 6 9.480 1.935 3.233 1.00 0.00 C ATOM 89 OD1 ASN A 6 8.756 3.016 3.323 1.00 0.00 O flip ATOM 90 ND2 ASN A 6 9.344 1.050 4.054 1.00 0.00 N flip ATOM 0 H ASN A 6 11.633 0.442 0.194 1.00 0.00 H new ATOM 0 HA ASN A 6 8.817 0.850 1.106 1.00 0.00 H new ATOM 0 HB2 ASN A 6 11.296 1.139 2.374 1.00 0.00 H new ATOM 0 HB3 ASN A 6 10.940 2.784 1.886 1.00 0.00 H new ATOM 0 HD21 ASN A 6 9.908 0.202 3.988 1.00 0.00 H new ATOM 0 HD22 ASN A 6 8.666 1.154 4.809 1.00 0.00 H new ATOM 97 N ASP A 7 9.062 3.550 0.408 1.00 0.00 N ATOM 98 CA ASP A 7 8.799 4.747 -0.452 1.00 0.00 C ATOM 99 C ASP A 7 7.737 4.429 -1.512 1.00 0.00 C ATOM 100 O ASP A 7 7.622 3.307 -1.963 1.00 0.00 O ATOM 101 CB ASP A 7 10.095 5.166 -1.145 1.00 0.00 C ATOM 102 CG ASP A 7 11.267 5.011 -0.176 1.00 0.00 C ATOM 103 OD1 ASP A 7 11.028 5.223 1.001 1.00 0.00 O ATOM 104 OD2 ASP A 7 12.336 4.690 -0.667 1.00 0.00 O ATOM 0 H ASP A 7 8.842 3.668 1.397 1.00 0.00 H new ATOM 0 HA ASP A 7 8.433 5.557 0.178 1.00 0.00 H new ATOM 0 HB2 ASP A 7 10.260 4.554 -2.032 1.00 0.00 H new ATOM 0 HB3 ASP A 7 10.022 6.200 -1.481 1.00 0.00 H new ATOM 109 N CYS A 8 6.985 5.438 -1.881 1.00 0.00 N ATOM 110 CA CYS A 8 5.919 5.245 -2.919 1.00 0.00 C ATOM 111 C CYS A 8 6.114 6.293 -4.053 1.00 0.00 C ATOM 112 O CYS A 8 6.578 7.388 -3.797 1.00 0.00 O ATOM 113 CB CYS A 8 4.555 5.455 -2.247 1.00 0.00 C ATOM 114 SG CYS A 8 4.264 4.597 -0.680 1.00 0.00 S ATOM 0 H CYS A 8 7.062 6.385 -1.510 1.00 0.00 H new ATOM 0 HA CYS A 8 5.975 4.244 -3.347 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.423 6.524 -2.077 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.781 5.147 -2.950 1.00 0.00 H new ATOM 119 N PRO A 9 5.758 5.943 -5.292 1.00 0.00 N ATOM 120 CA PRO A 9 5.911 6.876 -6.420 1.00 0.00 C ATOM 121 C PRO A 9 5.205 8.209 -6.142 1.00 0.00 C ATOM 122 O PRO A 9 4.580 8.384 -5.114 1.00 0.00 O ATOM 123 CB PRO A 9 5.269 6.175 -7.621 1.00 0.00 C ATOM 124 CG PRO A 9 4.766 4.784 -7.136 1.00 0.00 C ATOM 125 CD PRO A 9 5.181 4.634 -5.661 1.00 0.00 C ATOM 0 HA PRO A 9 6.960 7.113 -6.594 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.442 6.767 -8.013 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.991 6.061 -8.430 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.684 4.710 -7.240 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.200 3.987 -7.740 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.325 4.389 -5.033 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.909 3.832 -5.535 1.00 0.00 H new ATOM 133 N ASP A 10 5.321 9.116 -7.075 1.00 0.00 N ATOM 134 CA ASP A 10 4.675 10.450 -6.894 1.00 0.00 C ATOM 135 C ASP A 10 3.227 10.419 -7.393 1.00 0.00 C ATOM 136 O ASP A 10 2.705 9.375 -7.736 1.00 0.00 O ATOM 137 CB ASP A 10 5.465 11.493 -7.686 1.00 0.00 C ATOM 138 CG ASP A 10 6.191 12.422 -6.715 1.00 0.00 C ATOM 139 OD1 ASP A 10 5.494 13.007 -5.906 1.00 0.00 O ATOM 140 OD2 ASP A 10 7.403 12.492 -6.839 1.00 0.00 O ATOM 0 H ASP A 10 5.832 8.993 -7.949 1.00 0.00 H new ATOM 0 HA ASP A 10 4.671 10.705 -5.834 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.183 11.001 -8.342 1.00 0.00 H new ATOM 0 HB3 ASP A 10 4.793 12.068 -8.323 1.00 0.00 H new ATOM 145 N SER A 11 2.609 11.572 -7.428 1.00 0.00 N ATOM 146 CA SER A 11 1.196 11.637 -7.903 1.00 0.00 C ATOM 147 C SER A 11 0.299 10.783 -6.998 1.00 0.00 C ATOM 148 O SER A 11 -0.405 11.302 -6.157 1.00 0.00 O ATOM 149 CB SER A 11 1.124 11.131 -9.346 1.00 0.00 C ATOM 150 OG SER A 11 0.670 12.257 -10.080 1.00 0.00 O ATOM 0 H SER A 11 3.018 12.464 -7.150 1.00 0.00 H new ATOM 0 HA SER A 11 0.847 12.669 -7.865 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.097 10.790 -9.699 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.438 10.289 -9.441 1.00 0.00 H new ATOM 0 HG SER A 11 0.595 12.021 -11.028 1.00 0.00 H new ATOM 156 N HIS A 12 0.343 9.493 -7.190 1.00 0.00 N ATOM 157 CA HIS A 12 -0.494 8.601 -6.332 1.00 0.00 C ATOM 158 C HIS A 12 0.336 8.133 -5.133 1.00 0.00 C ATOM 159 O HIS A 12 0.755 6.993 -5.069 1.00 0.00 O ATOM 160 CB HIS A 12 -0.952 7.394 -7.151 1.00 0.00 C ATOM 161 CG HIS A 12 0.201 6.908 -8.027 1.00 0.00 C ATOM 162 ND1 HIS A 12 0.587 7.464 -9.083 1.00 0.00 N ATOM 163 CD2 HIS A 12 1.026 5.815 -7.865 1.00 0.00 C ATOM 164 CE1 HIS A 12 1.563 6.839 -9.602 1.00 0.00 C ATOM 165 NE2 HIS A 12 1.913 5.769 -8.890 1.00 0.00 N ATOM 0 H HIS A 12 0.913 9.021 -7.892 1.00 0.00 H new ATOM 0 HA HIS A 12 -1.369 9.144 -5.975 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.281 6.594 -6.488 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -1.806 7.665 -7.772 1.00 0.00 H new ATOM 0 HD2 HIS A 12 0.974 5.107 -7.051 1.00 0.00 H new ATOM 0 HE1 HIS A 12 2.053 7.140 -10.516 1.00 0.00 H new ATOM 0 HE2 HIS A 12 2.655 5.092 -9.069 1.00 0.00 H new ATOM 173 N THR A 13 0.552 9.029 -4.208 1.00 0.00 N ATOM 174 CA THR A 13 1.373 8.675 -3.011 1.00 0.00 C ATOM 175 C THR A 13 0.536 7.914 -1.977 1.00 0.00 C ATOM 176 O THR A 13 0.925 7.805 -0.830 1.00 0.00 O ATOM 177 CB THR A 13 1.908 9.965 -2.383 1.00 0.00 C ATOM 178 OG1 THR A 13 0.968 10.969 -2.760 1.00 0.00 O ATOM 179 CG2 THR A 13 3.227 10.394 -3.019 1.00 0.00 C ATOM 0 H THR A 13 0.199 9.986 -4.227 1.00 0.00 H new ATOM 0 HA THR A 13 2.196 8.032 -3.324 1.00 0.00 H new ATOM 0 HB THR A 13 2.050 9.825 -1.311 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.245 11.833 -2.389 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.576 11.313 -2.548 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.971 9.609 -2.879 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.078 10.567 -4.085 1.00 0.00 H new ATOM 187 N GLN A 14 -0.592 7.407 -2.404 1.00 0.00 N ATOM 188 CA GLN A 14 -1.466 6.643 -1.453 1.00 0.00 C ATOM 189 C GLN A 14 -1.858 5.295 -2.056 1.00 0.00 C ATOM 190 O GLN A 14 -1.767 4.273 -1.405 1.00 0.00 O ATOM 191 CB GLN A 14 -2.730 7.452 -1.162 1.00 0.00 C ATOM 192 CG GLN A 14 -2.384 8.940 -1.149 1.00 0.00 C ATOM 193 CD GLN A 14 -3.503 9.713 -0.446 1.00 0.00 C ATOM 194 OE1 GLN A 14 -3.989 9.317 0.594 1.00 0.00 O ATOM 195 NE2 GLN A 14 -3.939 10.819 -0.981 1.00 0.00 N ATOM 0 H GLN A 14 -0.946 7.485 -3.357 1.00 0.00 H new ATOM 0 HA GLN A 14 -0.914 6.471 -0.529 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.488 7.249 -1.919 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.152 7.156 -0.201 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.437 9.100 -0.634 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.259 9.305 -2.168 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.535 11.157 -1.854 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -4.684 11.346 -0.526 1.00 0.00 H new ATOM 204 N PHE A 15 -2.297 5.318 -3.284 1.00 0.00 N ATOM 205 CA PHE A 15 -2.703 4.038 -3.933 1.00 0.00 C ATOM 206 C PHE A 15 -3.799 3.356 -3.106 1.00 0.00 C ATOM 207 O PHE A 15 -4.253 2.280 -3.439 1.00 0.00 O ATOM 208 CB PHE A 15 -1.480 3.122 -4.024 1.00 0.00 C ATOM 209 CG PHE A 15 -1.689 2.089 -5.139 1.00 0.00 C ATOM 210 CD1 PHE A 15 -1.815 2.492 -6.461 1.00 0.00 C ATOM 211 CD2 PHE A 15 -1.754 0.736 -4.843 1.00 0.00 C ATOM 212 CE1 PHE A 15 -2.003 1.559 -7.460 1.00 0.00 C ATOM 213 CE2 PHE A 15 -1.944 -0.191 -5.846 1.00 0.00 C ATOM 214 CZ PHE A 15 -2.068 0.220 -7.152 1.00 0.00 C ATOM 0 H PHE A 15 -2.392 6.154 -3.860 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.092 4.240 -4.931 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -0.586 3.712 -4.225 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.321 2.616 -3.072 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -1.766 3.542 -6.709 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.655 0.406 -3.819 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -2.099 1.881 -8.486 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -1.996 -1.243 -5.605 1.00 0.00 H new ATOM 0 HZ PHE A 15 -2.216 -0.508 -7.936 1.00 0.00 H new ATOM 224 N CYS A 16 -4.208 4.010 -2.050 1.00 0.00 N ATOM 225 CA CYS A 16 -5.264 3.421 -1.179 1.00 0.00 C ATOM 226 C CYS A 16 -5.796 4.486 -0.213 1.00 0.00 C ATOM 227 O CYS A 16 -5.036 5.238 0.367 1.00 0.00 O ATOM 228 CB CYS A 16 -4.660 2.267 -0.378 1.00 0.00 C ATOM 229 SG CYS A 16 -4.341 0.717 -1.255 1.00 0.00 S ATOM 0 H CYS A 16 -3.858 4.922 -1.755 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.085 3.057 -1.797 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.718 2.611 0.050 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.328 2.050 0.455 1.00 0.00 H new ATOM 234 N PHE A 17 -7.088 4.531 -0.059 1.00 0.00 N ATOM 235 CA PHE A 17 -7.683 5.543 0.865 1.00 0.00 C ATOM 236 C PHE A 17 -6.978 5.504 2.228 1.00 0.00 C ATOM 237 O PHE A 17 -6.358 6.469 2.626 1.00 0.00 O ATOM 238 CB PHE A 17 -9.163 5.241 1.034 1.00 0.00 C ATOM 239 CG PHE A 17 -9.973 6.213 0.171 1.00 0.00 C ATOM 240 CD1 PHE A 17 -10.241 5.920 -1.155 1.00 0.00 C ATOM 241 CD2 PHE A 17 -10.447 7.395 0.706 1.00 0.00 C ATOM 242 CE1 PHE A 17 -10.972 6.796 -1.930 1.00 0.00 C ATOM 243 CE2 PHE A 17 -11.180 8.270 -0.070 1.00 0.00 C ATOM 244 CZ PHE A 17 -11.441 7.970 -1.388 1.00 0.00 C ATOM 0 H PHE A 17 -7.756 3.918 -0.527 1.00 0.00 H new ATOM 0 HA PHE A 17 -7.554 6.540 0.444 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -9.373 4.212 0.741 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -9.450 5.339 2.081 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -9.875 4.999 -1.586 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -10.243 7.636 1.739 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -11.176 6.560 -2.964 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -11.549 9.191 0.357 1.00 0.00 H new ATOM 0 HZ PHE A 17 -12.013 8.655 -1.996 1.00 0.00 H new ATOM 254 N HIS A 18 -7.089 4.389 2.913 1.00 0.00 N ATOM 255 CA HIS A 18 -6.425 4.273 4.255 1.00 0.00 C ATOM 256 C HIS A 18 -5.531 3.025 4.305 1.00 0.00 C ATOM 257 O HIS A 18 -5.813 2.080 5.015 1.00 0.00 O ATOM 258 CB HIS A 18 -7.497 4.179 5.342 1.00 0.00 C ATOM 259 CG HIS A 18 -7.925 5.588 5.757 1.00 0.00 C ATOM 260 ND1 HIS A 18 -7.552 6.173 6.801 1.00 0.00 N ATOM 261 CD2 HIS A 18 -8.770 6.477 5.121 1.00 0.00 C ATOM 262 CE1 HIS A 18 -8.069 7.330 6.891 1.00 0.00 C ATOM 263 NE2 HIS A 18 -8.865 7.610 5.861 1.00 0.00 N ATOM 0 H HIS A 18 -7.604 3.563 2.607 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.805 5.154 4.421 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -8.357 3.620 4.973 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -7.110 3.636 6.204 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -9.275 6.298 4.183 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -7.884 8.009 7.710 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -9.405 8.455 5.677 1.00 0.00 H new ATOM 271 N GLY A 19 -4.469 3.056 3.543 1.00 0.00 N ATOM 272 CA GLY A 19 -3.529 1.894 3.524 1.00 0.00 C ATOM 273 C GLY A 19 -2.110 2.379 3.206 1.00 0.00 C ATOM 274 O GLY A 19 -1.923 3.244 2.375 1.00 0.00 O ATOM 0 H GLY A 19 -4.212 3.833 2.934 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.542 1.388 4.489 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.850 1.167 2.778 1.00 0.00 H new ATOM 278 N THR A 20 -1.138 1.811 3.871 1.00 0.00 N ATOM 279 CA THR A 20 0.270 2.247 3.613 1.00 0.00 C ATOM 280 C THR A 20 0.759 1.711 2.264 1.00 0.00 C ATOM 281 O THR A 20 0.945 0.521 2.095 1.00 0.00 O ATOM 282 CB THR A 20 1.178 1.721 4.728 1.00 0.00 C ATOM 283 OG1 THR A 20 0.345 0.864 5.501 1.00 0.00 O ATOM 284 CG2 THR A 20 1.601 2.837 5.679 1.00 0.00 C ATOM 0 H THR A 20 -1.252 1.077 4.570 1.00 0.00 H new ATOM 0 HA THR A 20 0.302 3.336 3.591 1.00 0.00 H new ATOM 0 HB THR A 20 2.065 1.256 4.297 1.00 0.00 H new ATOM 0 HG1 THR A 20 -0.257 1.405 6.054 1.00 0.00 H new ATOM 0 HG21 THR A 20 2.244 2.427 6.458 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.145 3.601 5.124 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.716 3.281 6.136 1.00 0.00 H new ATOM 292 N CYS A 21 0.953 2.607 1.330 1.00 0.00 N ATOM 293 CA CYS A 21 1.434 2.173 -0.014 1.00 0.00 C ATOM 294 C CYS A 21 2.825 1.544 0.098 1.00 0.00 C ATOM 295 O CYS A 21 3.629 1.948 0.915 1.00 0.00 O ATOM 296 CB CYS A 21 1.498 3.387 -0.942 1.00 0.00 C ATOM 297 SG CYS A 21 2.298 4.884 -0.308 1.00 0.00 S ATOM 0 H CYS A 21 0.801 3.610 1.439 1.00 0.00 H new ATOM 0 HA CYS A 21 0.744 1.432 -0.418 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.018 3.088 -1.852 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.479 3.646 -1.228 1.00 0.00 H new ATOM 302 N ARG A 22 3.077 0.568 -0.729 1.00 0.00 N ATOM 303 CA ARG A 22 4.407 -0.103 -0.688 1.00 0.00 C ATOM 304 C ARG A 22 4.845 -0.481 -2.106 1.00 0.00 C ATOM 305 O ARG A 22 4.067 -0.995 -2.883 1.00 0.00 O ATOM 306 CB ARG A 22 4.303 -1.360 0.172 1.00 0.00 C ATOM 307 CG ARG A 22 5.703 -1.783 0.620 1.00 0.00 C ATOM 308 CD ARG A 22 6.035 -1.094 1.948 1.00 0.00 C ATOM 309 NE ARG A 22 5.170 -1.662 3.019 1.00 0.00 N ATOM 310 CZ ARG A 22 5.681 -2.504 3.875 1.00 0.00 C ATOM 311 NH1 ARG A 22 5.801 -3.759 3.531 1.00 0.00 N ATOM 312 NH2 ARG A 22 6.061 -2.062 5.044 1.00 0.00 N ATOM 0 H ARG A 22 2.426 0.208 -1.426 1.00 0.00 H new ATOM 0 HA ARG A 22 5.145 0.576 -0.261 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.673 -1.169 1.041 1.00 0.00 H new ATOM 0 HB3 ARG A 22 3.831 -2.164 -0.394 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.749 -2.866 0.736 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.438 -1.512 -0.138 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.086 -1.241 2.196 1.00 0.00 H new ATOM 0 HD3 ARG A 22 5.874 -0.019 1.865 1.00 0.00 H new ATOM 0 HE ARG A 22 4.188 -1.395 3.083 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.498 -4.066 2.607 1.00 0.00 H new ATOM 0 HH12 ARG A 22 6.198 -4.432 4.187 1.00 0.00 H new ATOM 0 HH21 ARG A 22 5.956 -1.074 5.274 1.00 0.00 H new ATOM 0 HH22 ARG A 22 6.463 -2.705 5.726 1.00 0.00 H new ATOM 326 N PHE A 23 6.086 -0.215 -2.410 1.00 0.00 N ATOM 327 CA PHE A 23 6.590 -0.541 -3.776 1.00 0.00 C ATOM 328 C PHE A 23 7.183 -1.954 -3.813 1.00 0.00 C ATOM 329 O PHE A 23 7.692 -2.446 -2.824 1.00 0.00 O ATOM 330 CB PHE A 23 7.665 0.469 -4.165 1.00 0.00 C ATOM 331 CG PHE A 23 7.878 0.411 -5.677 1.00 0.00 C ATOM 332 CD1 PHE A 23 6.889 0.847 -6.540 1.00 0.00 C ATOM 333 CD2 PHE A 23 9.059 -0.082 -6.202 1.00 0.00 C ATOM 334 CE1 PHE A 23 7.078 0.789 -7.906 1.00 0.00 C ATOM 335 CE2 PHE A 23 9.248 -0.135 -7.568 1.00 0.00 C ATOM 336 CZ PHE A 23 8.256 0.300 -8.419 1.00 0.00 C ATOM 0 H PHE A 23 6.767 0.209 -1.780 1.00 0.00 H new ATOM 0 HA PHE A 23 5.758 -0.495 -4.479 1.00 0.00 H new ATOM 0 HB2 PHE A 23 7.364 1.473 -3.865 1.00 0.00 H new ATOM 0 HB3 PHE A 23 8.597 0.247 -3.645 1.00 0.00 H new ATOM 0 HD1 PHE A 23 5.963 1.235 -6.142 1.00 0.00 H new ATOM 0 HD2 PHE A 23 9.838 -0.428 -5.539 1.00 0.00 H new ATOM 0 HE1 PHE A 23 6.299 1.128 -8.573 1.00 0.00 H new ATOM 0 HE2 PHE A 23 10.174 -0.518 -7.970 1.00 0.00 H new ATOM 0 HZ PHE A 23 8.403 0.257 -9.488 1.00 0.00 H new ATOM 346 N LEU A 24 7.097 -2.571 -4.964 1.00 0.00 N ATOM 347 CA LEU A 24 7.652 -3.953 -5.123 1.00 0.00 C ATOM 348 C LEU A 24 8.701 -3.957 -6.241 1.00 0.00 C ATOM 349 O LEU A 24 8.556 -3.260 -7.222 1.00 0.00 O ATOM 350 CB LEU A 24 6.508 -4.894 -5.497 1.00 0.00 C ATOM 351 CG LEU A 24 6.734 -6.277 -4.854 1.00 0.00 C ATOM 352 CD1 LEU A 24 6.463 -6.219 -3.340 1.00 0.00 C ATOM 353 CD2 LEU A 24 5.771 -7.279 -5.496 1.00 0.00 C ATOM 0 H LEU A 24 6.667 -2.179 -5.802 1.00 0.00 H new ATOM 0 HA LEU A 24 8.118 -4.279 -4.193 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.558 -4.478 -5.161 1.00 0.00 H new ATOM 0 HB3 LEU A 24 6.447 -4.993 -6.581 1.00 0.00 H new ATOM 0 HG LEU A 24 7.768 -6.581 -5.014 1.00 0.00 H new ATOM 0 HD11 LEU A 24 6.627 -7.204 -2.903 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.138 -5.499 -2.877 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.431 -5.913 -3.166 1.00 0.00 H new ATOM 0 HD21 LEU A 24 5.919 -8.263 -5.051 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.744 -6.956 -5.327 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.963 -7.333 -6.568 1.00 0.00 H new ATOM 365 N VAL A 25 9.734 -4.739 -6.068 1.00 0.00 N ATOM 366 CA VAL A 25 10.807 -4.788 -7.113 1.00 0.00 C ATOM 367 C VAL A 25 10.667 -6.040 -7.986 1.00 0.00 C ATOM 368 O VAL A 25 10.595 -5.951 -9.196 1.00 0.00 O ATOM 369 CB VAL A 25 12.169 -4.821 -6.415 1.00 0.00 C ATOM 370 CG1 VAL A 25 13.295 -4.700 -7.455 1.00 0.00 C ATOM 371 CG2 VAL A 25 12.252 -3.648 -5.440 1.00 0.00 C ATOM 0 H VAL A 25 9.884 -5.341 -5.258 1.00 0.00 H new ATOM 0 HA VAL A 25 10.717 -3.908 -7.750 1.00 0.00 H new ATOM 0 HB VAL A 25 12.281 -5.763 -5.879 1.00 0.00 H new ATOM 0 HG11 VAL A 25 14.261 -4.724 -6.950 1.00 0.00 H new ATOM 0 HG12 VAL A 25 13.232 -5.531 -8.158 1.00 0.00 H new ATOM 0 HG13 VAL A 25 13.192 -3.759 -7.995 1.00 0.00 H new ATOM 0 HG21 VAL A 25 13.219 -3.661 -4.936 1.00 0.00 H new ATOM 0 HG22 VAL A 25 12.140 -2.712 -5.987 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.456 -3.733 -4.700 1.00 0.00 H new ATOM 381 N GLN A 26 10.647 -7.174 -7.347 1.00 0.00 N ATOM 382 CA GLN A 26 10.550 -8.459 -8.103 1.00 0.00 C ATOM 383 C GLN A 26 9.572 -8.353 -9.280 1.00 0.00 C ATOM 384 O GLN A 26 9.648 -9.130 -10.212 1.00 0.00 O ATOM 385 CB GLN A 26 10.081 -9.559 -7.152 1.00 0.00 C ATOM 386 CG GLN A 26 9.685 -10.788 -7.969 1.00 0.00 C ATOM 387 CD GLN A 26 9.790 -12.034 -7.090 1.00 0.00 C ATOM 388 OE1 GLN A 26 10.068 -11.955 -5.907 1.00 0.00 O ATOM 389 NE2 GLN A 26 9.575 -13.205 -7.623 1.00 0.00 N ATOM 0 H GLN A 26 10.694 -7.270 -6.333 1.00 0.00 H new ATOM 0 HA GLN A 26 11.535 -8.693 -8.507 1.00 0.00 H new ATOM 0 HB2 GLN A 26 10.875 -9.814 -6.450 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.234 -9.210 -6.562 1.00 0.00 H new ATOM 0 HG2 GLN A 26 8.667 -10.678 -8.343 1.00 0.00 H new ATOM 0 HG3 GLN A 26 10.335 -10.886 -8.838 1.00 0.00 H new ATOM 0 HE21 GLN A 26 9.342 -13.280 -8.613 1.00 0.00 H new ATOM 0 HE22 GLN A 26 9.640 -14.046 -7.050 1.00 0.00 H new ATOM 398 N GLU A 27 8.679 -7.403 -9.217 1.00 0.00 N ATOM 399 CA GLU A 27 7.692 -7.251 -10.334 1.00 0.00 C ATOM 400 C GLU A 27 7.498 -5.775 -10.682 1.00 0.00 C ATOM 401 O GLU A 27 6.695 -5.440 -11.531 1.00 0.00 O ATOM 402 CB GLU A 27 6.351 -7.842 -9.900 1.00 0.00 C ATOM 403 CG GLU A 27 6.260 -9.295 -10.374 1.00 0.00 C ATOM 404 CD GLU A 27 4.989 -9.933 -9.807 1.00 0.00 C ATOM 405 OE1 GLU A 27 3.948 -9.673 -10.389 1.00 0.00 O ATOM 406 OE2 GLU A 27 5.132 -10.642 -8.826 1.00 0.00 O ATOM 0 H GLU A 27 8.587 -6.732 -8.454 1.00 0.00 H new ATOM 0 HA GLU A 27 8.071 -7.774 -11.212 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.254 -7.795 -8.815 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.531 -7.259 -10.319 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.246 -9.334 -11.463 1.00 0.00 H new ATOM 0 HG3 GLU A 27 7.138 -9.852 -10.047 1.00 0.00 H new ATOM 413 N ASP A 28 8.240 -4.922 -10.028 1.00 0.00 N ATOM 414 CA ASP A 28 8.087 -3.466 -10.310 1.00 0.00 C ATOM 415 C ASP A 28 6.591 -3.123 -10.354 1.00 0.00 C ATOM 416 O ASP A 28 6.024 -2.888 -11.402 1.00 0.00 O ATOM 417 CB ASP A 28 8.767 -3.138 -11.650 1.00 0.00 C ATOM 418 CG ASP A 28 10.012 -2.288 -11.384 1.00 0.00 C ATOM 419 OD1 ASP A 28 10.949 -2.854 -10.845 1.00 0.00 O ATOM 420 OD2 ASP A 28 9.956 -1.121 -11.734 1.00 0.00 O ATOM 0 H ASP A 28 8.935 -5.165 -9.322 1.00 0.00 H new ATOM 0 HA ASP A 28 8.560 -2.872 -9.528 1.00 0.00 H new ATOM 0 HB2 ASP A 28 9.042 -4.057 -12.167 1.00 0.00 H new ATOM 0 HB3 ASP A 28 8.077 -2.601 -12.301 1.00 0.00 H new ATOM 425 N LYS A 29 5.974 -3.124 -9.202 1.00 0.00 N ATOM 426 CA LYS A 29 4.520 -2.817 -9.162 1.00 0.00 C ATOM 427 C LYS A 29 4.133 -2.219 -7.778 1.00 0.00 C ATOM 428 O LYS A 29 4.515 -2.761 -6.758 1.00 0.00 O ATOM 429 CB LYS A 29 3.742 -4.123 -9.367 1.00 0.00 C ATOM 430 CG LYS A 29 3.122 -4.134 -10.770 1.00 0.00 C ATOM 431 CD LYS A 29 2.273 -5.396 -10.937 1.00 0.00 C ATOM 432 CE LYS A 29 0.815 -5.059 -10.610 1.00 0.00 C ATOM 433 NZ LYS A 29 -0.001 -6.301 -10.497 1.00 0.00 N ATOM 0 H LYS A 29 6.409 -3.321 -8.301 1.00 0.00 H new ATOM 0 HA LYS A 29 4.282 -2.095 -9.943 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.407 -4.978 -9.245 1.00 0.00 H new ATOM 0 HB3 LYS A 29 2.961 -4.216 -8.612 1.00 0.00 H new ATOM 0 HG2 LYS A 29 2.507 -3.246 -10.915 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.906 -4.106 -11.527 1.00 0.00 H new ATOM 0 HD2 LYS A 29 2.353 -5.772 -11.957 1.00 0.00 H new ATOM 0 HD3 LYS A 29 2.635 -6.184 -10.277 1.00 0.00 H new ATOM 0 HE2 LYS A 29 0.767 -4.500 -9.675 1.00 0.00 H new ATOM 0 HE3 LYS A 29 0.402 -4.416 -11.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -0.986 -6.050 -10.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 0.030 -6.820 -11.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 0.383 -6.901 -9.739 1.00 0.00 H new ATOM 447 N PRO A 30 3.387 -1.104 -7.755 1.00 0.00 N ATOM 448 CA PRO A 30 2.962 -0.513 -6.479 1.00 0.00 C ATOM 449 C PRO A 30 1.947 -1.434 -5.789 1.00 0.00 C ATOM 450 O PRO A 30 1.172 -2.101 -6.446 1.00 0.00 O ATOM 451 CB PRO A 30 2.293 0.816 -6.848 1.00 0.00 C ATOM 452 CG PRO A 30 2.149 0.843 -8.397 1.00 0.00 C ATOM 453 CD PRO A 30 2.953 -0.346 -8.951 1.00 0.00 C ATOM 0 HA PRO A 30 3.800 -0.373 -5.796 1.00 0.00 H new ATOM 0 HB2 PRO A 30 1.318 0.902 -6.369 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.893 1.658 -6.502 1.00 0.00 H new ATOM 0 HG2 PRO A 30 1.101 0.767 -8.687 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.524 1.783 -8.802 1.00 0.00 H new ATOM 0 HD2 PRO A 30 2.342 -0.963 -9.610 1.00 0.00 H new ATOM 0 HD3 PRO A 30 3.808 -0.006 -9.535 1.00 0.00 H new ATOM 461 N ALA A 31 1.974 -1.451 -4.485 1.00 0.00 N ATOM 462 CA ALA A 31 1.007 -2.316 -3.739 1.00 0.00 C ATOM 463 C ALA A 31 0.461 -1.556 -2.529 1.00 0.00 C ATOM 464 O ALA A 31 0.525 -0.344 -2.479 1.00 0.00 O ATOM 465 CB ALA A 31 1.716 -3.589 -3.278 1.00 0.00 C ATOM 0 H ALA A 31 2.616 -0.910 -3.905 1.00 0.00 H new ATOM 0 HA ALA A 31 0.177 -2.582 -4.394 1.00 0.00 H new ATOM 0 HB1 ALA A 31 1.013 -4.220 -2.734 1.00 0.00 H new ATOM 0 HB2 ALA A 31 2.093 -4.130 -4.146 1.00 0.00 H new ATOM 0 HB3 ALA A 31 2.548 -3.326 -2.625 1.00 0.00 H new ATOM 471 N CYS A 32 -0.063 -2.276 -1.575 1.00 0.00 N ATOM 472 CA CYS A 32 -0.619 -1.588 -0.374 1.00 0.00 C ATOM 473 C CYS A 32 -0.616 -2.514 0.839 1.00 0.00 C ATOM 474 O CYS A 32 -0.452 -3.712 0.718 1.00 0.00 O ATOM 475 CB CYS A 32 -2.056 -1.160 -0.659 1.00 0.00 C ATOM 476 SG CYS A 32 -2.329 0.536 -1.222 1.00 0.00 S ATOM 0 H CYS A 32 -0.130 -3.294 -1.573 1.00 0.00 H new ATOM 0 HA CYS A 32 0.005 -0.721 -0.157 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.464 -1.834 -1.413 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.638 -1.310 0.251 1.00 0.00 H new ATOM 481 N VAL A 33 -0.804 -1.926 1.985 1.00 0.00 N ATOM 482 CA VAL A 33 -0.831 -2.730 3.234 1.00 0.00 C ATOM 483 C VAL A 33 -1.882 -2.152 4.185 1.00 0.00 C ATOM 484 O VAL A 33 -1.588 -1.295 4.997 1.00 0.00 O ATOM 485 CB VAL A 33 0.546 -2.676 3.895 1.00 0.00 C ATOM 486 CG1 VAL A 33 0.596 -3.706 5.024 1.00 0.00 C ATOM 487 CG2 VAL A 33 1.620 -3.010 2.856 1.00 0.00 C ATOM 0 H VAL A 33 -0.940 -0.923 2.110 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.083 -3.765 3.003 1.00 0.00 H new ATOM 0 HB VAL A 33 0.726 -1.678 4.296 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.575 -3.675 5.502 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -0.174 -3.477 5.760 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.423 -4.702 4.616 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.604 -2.972 3.324 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.445 -4.010 2.460 1.00 0.00 H new ATOM 0 HG23 VAL A 33 1.577 -2.285 2.043 1.00 0.00 H new ATOM 497 N CYS A 34 -3.089 -2.628 4.058 1.00 0.00 N ATOM 498 CA CYS A 34 -4.176 -2.109 4.940 1.00 0.00 C ATOM 499 C CYS A 34 -3.747 -2.184 6.410 1.00 0.00 C ATOM 500 O CYS A 34 -3.056 -3.098 6.811 1.00 0.00 O ATOM 501 CB CYS A 34 -5.433 -2.955 4.739 1.00 0.00 C ATOM 502 SG CYS A 34 -6.239 -2.899 3.116 1.00 0.00 S ATOM 0 H CYS A 34 -3.370 -3.346 3.390 1.00 0.00 H new ATOM 0 HA CYS A 34 -4.379 -1.070 4.681 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.175 -3.993 4.949 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -6.165 -2.650 5.487 1.00 0.00 H new ATOM 507 N HIS A 35 -4.167 -1.219 7.182 1.00 0.00 N ATOM 508 CA HIS A 35 -3.799 -1.226 8.630 1.00 0.00 C ATOM 509 C HIS A 35 -4.846 -2.004 9.434 1.00 0.00 C ATOM 510 O HIS A 35 -6.002 -2.062 9.065 1.00 0.00 O ATOM 511 CB HIS A 35 -3.739 0.210 9.147 1.00 0.00 C ATOM 512 CG HIS A 35 -2.503 0.924 8.596 1.00 0.00 C ATOM 513 ND1 HIS A 35 -1.366 0.894 9.121 1.00 0.00 N ATOM 514 CD2 HIS A 35 -2.368 1.726 7.479 1.00 0.00 C ATOM 515 CE1 HIS A 35 -0.533 1.587 8.459 1.00 0.00 C ATOM 516 NE2 HIS A 35 -1.086 2.157 7.391 1.00 0.00 N ATOM 0 H HIS A 35 -4.743 -0.433 6.879 1.00 0.00 H new ATOM 0 HA HIS A 35 -2.826 -1.704 8.746 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -4.640 0.748 8.851 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.711 0.210 10.237 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -1.138 0.379 9.971 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -3.159 1.971 6.786 1.00 0.00 H new ATOM 0 HE1 HIS A 35 0.506 1.701 8.732 1.00 0.00 H new ATOM 524 N SER A 36 -4.412 -2.585 10.519 1.00 0.00 N ATOM 525 CA SER A 36 -5.363 -3.363 11.366 1.00 0.00 C ATOM 526 C SER A 36 -6.568 -2.495 11.743 1.00 0.00 C ATOM 527 O SER A 36 -6.478 -1.651 12.612 1.00 0.00 O ATOM 528 CB SER A 36 -4.647 -3.816 12.637 1.00 0.00 C ATOM 529 OG SER A 36 -5.647 -3.737 13.640 1.00 0.00 O ATOM 0 H SER A 36 -3.449 -2.556 10.854 1.00 0.00 H new ATOM 0 HA SER A 36 -5.713 -4.230 10.806 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.260 -4.830 12.538 1.00 0.00 H new ATOM 0 HB3 SER A 36 -3.798 -3.173 12.868 1.00 0.00 H new ATOM 0 HG SER A 36 -5.808 -2.798 13.868 1.00 0.00 H new ATOM 535 N GLY A 37 -7.671 -2.727 11.081 1.00 0.00 N ATOM 536 CA GLY A 37 -8.894 -1.927 11.383 1.00 0.00 C ATOM 537 C GLY A 37 -9.630 -1.574 10.091 1.00 0.00 C ATOM 538 O GLY A 37 -10.841 -1.497 10.064 1.00 0.00 O ATOM 0 H GLY A 37 -7.778 -3.430 10.350 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -9.553 -2.492 12.042 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -8.619 -1.015 11.913 1.00 0.00 H new ATOM 542 N TYR A 38 -8.879 -1.365 9.044 1.00 0.00 N ATOM 543 CA TYR A 38 -9.518 -1.016 7.741 1.00 0.00 C ATOM 544 C TYR A 38 -9.692 -2.277 6.888 1.00 0.00 C ATOM 545 O TYR A 38 -8.807 -3.107 6.824 1.00 0.00 O ATOM 546 CB TYR A 38 -8.635 -0.012 7.001 1.00 0.00 C ATOM 547 CG TYR A 38 -8.562 1.292 7.805 1.00 0.00 C ATOM 548 CD1 TYR A 38 -7.655 1.431 8.838 1.00 0.00 C ATOM 549 CD2 TYR A 38 -9.402 2.350 7.507 1.00 0.00 C ATOM 550 CE1 TYR A 38 -7.590 2.608 9.561 1.00 0.00 C ATOM 551 CE2 TYR A 38 -9.335 3.524 8.230 1.00 0.00 C ATOM 552 CZ TYR A 38 -8.430 3.662 9.262 1.00 0.00 C ATOM 553 OH TYR A 38 -8.358 4.840 9.982 1.00 0.00 O ATOM 0 H TYR A 38 -7.861 -1.420 9.032 1.00 0.00 H new ATOM 0 HA TYR A 38 -10.498 -0.577 7.926 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -7.635 -0.423 6.863 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -9.040 0.182 6.008 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -6.992 0.614 9.083 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -10.116 2.257 6.702 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -6.876 2.703 10.366 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -9.997 4.342 7.986 1.00 0.00 H new ATOM 0 HH TYR A 38 -9.020 5.475 9.637 1.00 0.00 H new ATOM 563 N VAL A 39 -10.834 -2.389 6.254 1.00 0.00 N ATOM 564 CA VAL A 39 -11.100 -3.590 5.393 1.00 0.00 C ATOM 565 C VAL A 39 -11.424 -3.159 3.961 1.00 0.00 C ATOM 566 O VAL A 39 -11.764 -2.016 3.714 1.00 0.00 O ATOM 567 CB VAL A 39 -12.281 -4.385 5.965 1.00 0.00 C ATOM 568 CG1 VAL A 39 -11.887 -4.956 7.327 1.00 0.00 C ATOM 569 CG2 VAL A 39 -13.506 -3.467 6.133 1.00 0.00 C ATOM 0 H VAL A 39 -11.591 -1.706 6.293 1.00 0.00 H new ATOM 0 HA VAL A 39 -10.207 -4.215 5.381 1.00 0.00 H new ATOM 0 HB VAL A 39 -12.534 -5.194 5.280 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -12.722 -5.522 7.739 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -11.025 -5.613 7.211 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -11.632 -4.140 8.004 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -14.338 -4.042 6.540 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -13.260 -2.653 6.815 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -13.788 -3.056 5.164 1.00 0.00 H new ATOM 579 N GLY A 40 -11.305 -4.092 3.049 1.00 0.00 N ATOM 580 CA GLY A 40 -11.596 -3.781 1.619 1.00 0.00 C ATOM 581 C GLY A 40 -10.319 -3.882 0.781 1.00 0.00 C ATOM 582 O GLY A 40 -9.227 -3.952 1.310 1.00 0.00 O ATOM 0 H GLY A 40 -11.019 -5.053 3.234 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -12.346 -4.472 1.235 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -12.015 -2.778 1.536 1.00 0.00 H new ATOM 586 N ALA A 41 -10.486 -3.886 -0.513 1.00 0.00 N ATOM 587 CA ALA A 41 -9.297 -3.978 -1.407 1.00 0.00 C ATOM 588 C ALA A 41 -8.502 -2.667 -1.367 1.00 0.00 C ATOM 589 O ALA A 41 -7.291 -2.670 -1.469 1.00 0.00 O ATOM 590 CB ALA A 41 -9.772 -4.243 -2.834 1.00 0.00 C ATOM 0 H ALA A 41 -11.387 -3.830 -0.987 1.00 0.00 H new ATOM 0 HA ALA A 41 -8.652 -4.790 -1.070 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.910 -4.312 -3.497 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -10.329 -5.179 -2.864 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -10.416 -3.427 -3.160 1.00 0.00 H new ATOM 596 N ARG A 42 -9.204 -1.575 -1.212 1.00 0.00 N ATOM 597 CA ARG A 42 -8.512 -0.249 -1.166 1.00 0.00 C ATOM 598 C ARG A 42 -8.436 0.249 0.276 1.00 0.00 C ATOM 599 O ARG A 42 -8.262 1.429 0.517 1.00 0.00 O ATOM 600 CB ARG A 42 -9.301 0.765 -1.998 1.00 0.00 C ATOM 601 CG ARG A 42 -9.468 0.247 -3.429 1.00 0.00 C ATOM 602 CD ARG A 42 -10.645 0.972 -4.083 1.00 0.00 C ATOM 603 NE ARG A 42 -10.702 0.599 -5.522 1.00 0.00 N ATOM 604 CZ ARG A 42 -11.569 1.184 -6.302 1.00 0.00 C ATOM 605 NH1 ARG A 42 -11.955 2.398 -6.015 1.00 0.00 N ATOM 606 NH2 ARG A 42 -12.025 0.534 -7.339 1.00 0.00 N ATOM 0 H ARG A 42 -10.219 -1.541 -1.116 1.00 0.00 H new ATOM 0 HA ARG A 42 -7.505 -0.360 -1.567 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -10.279 0.936 -1.547 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -8.782 1.723 -2.007 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -8.556 0.417 -4.001 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -9.644 -0.829 -3.423 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -11.577 0.702 -3.586 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -10.529 2.051 -3.978 1.00 0.00 H new ATOM 0 HE ARG A 42 -10.069 -0.108 -5.896 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -11.579 2.872 -5.193 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -12.632 2.873 -6.612 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -11.703 -0.415 -7.528 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -12.703 0.976 -7.960 1.00 0.00 H new ATOM 620 N CYS A 43 -8.562 -0.661 1.207 1.00 0.00 N ATOM 621 CA CYS A 43 -8.522 -0.251 2.641 1.00 0.00 C ATOM 622 C CYS A 43 -9.350 1.024 2.831 1.00 0.00 C ATOM 623 O CYS A 43 -9.080 1.818 3.706 1.00 0.00 O ATOM 624 CB CYS A 43 -7.070 0.017 3.054 1.00 0.00 C ATOM 625 SG CYS A 43 -5.787 -1.072 2.384 1.00 0.00 S ATOM 0 H CYS A 43 -8.689 -1.659 1.039 1.00 0.00 H new ATOM 0 HA CYS A 43 -8.935 -1.048 3.259 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -6.824 1.040 2.769 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -7.017 -0.032 4.142 1.00 0.00 H new ATOM 630 N GLU A 44 -10.347 1.188 1.998 1.00 0.00 N ATOM 631 CA GLU A 44 -11.192 2.416 2.097 1.00 0.00 C ATOM 632 C GLU A 44 -12.344 2.205 3.079 1.00 0.00 C ATOM 633 O GLU A 44 -12.904 3.155 3.590 1.00 0.00 O ATOM 634 CB GLU A 44 -11.763 2.740 0.707 1.00 0.00 C ATOM 635 CG GLU A 44 -12.426 4.131 0.717 1.00 0.00 C ATOM 636 CD GLU A 44 -13.921 3.980 1.004 1.00 0.00 C ATOM 637 OE1 GLU A 44 -14.548 3.260 0.245 1.00 0.00 O ATOM 638 OE2 GLU A 44 -14.353 4.595 1.965 1.00 0.00 O ATOM 0 H GLU A 44 -10.610 0.533 1.262 1.00 0.00 H new ATOM 0 HA GLU A 44 -10.577 3.240 2.458 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -10.967 2.714 -0.037 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -12.493 1.983 0.420 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -11.961 4.762 1.474 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -12.277 4.624 -0.244 1.00 0.00 H new ATOM 645 N HIS A 45 -12.677 0.971 3.325 1.00 0.00 N ATOM 646 CA HIS A 45 -13.796 0.703 4.266 1.00 0.00 C ATOM 647 C HIS A 45 -13.264 0.547 5.694 1.00 0.00 C ATOM 648 O HIS A 45 -12.070 0.559 5.922 1.00 0.00 O ATOM 649 CB HIS A 45 -14.520 -0.574 3.844 1.00 0.00 C ATOM 650 CG HIS A 45 -14.550 -0.666 2.316 1.00 0.00 C ATOM 651 ND1 HIS A 45 -14.448 0.309 1.533 1.00 0.00 N ATOM 652 CD2 HIS A 45 -14.696 -1.774 1.500 1.00 0.00 C ATOM 653 CE1 HIS A 45 -14.515 -0.064 0.318 1.00 0.00 C ATOM 654 NE2 HIS A 45 -14.672 -1.380 0.201 1.00 0.00 N ATOM 0 H HIS A 45 -12.230 0.147 2.922 1.00 0.00 H new ATOM 0 HA HIS A 45 -14.490 1.543 4.241 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -14.015 -1.445 4.261 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -15.536 -0.575 4.239 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -14.811 -2.792 1.843 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -14.452 0.611 -0.523 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -14.753 -1.945 -0.644 1.00 0.00 H new ATOM 662 N ALA A 46 -14.166 0.398 6.622 1.00 0.00 N ATOM 663 CA ALA A 46 -13.753 0.246 8.033 1.00 0.00 C ATOM 664 C ALA A 46 -14.698 -0.714 8.738 1.00 0.00 C ATOM 665 O ALA A 46 -15.901 -0.550 8.690 1.00 0.00 O ATOM 666 CB ALA A 46 -13.822 1.599 8.715 1.00 0.00 C ATOM 0 H ALA A 46 -15.173 0.376 6.458 1.00 0.00 H new ATOM 0 HA ALA A 46 -12.736 -0.144 8.077 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -13.519 1.497 9.757 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -13.154 2.296 8.209 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -14.843 1.978 8.669 1.00 0.00 H new ATOM 672 N ASP A 47 -14.147 -1.694 9.375 1.00 0.00 N ATOM 673 CA ASP A 47 -15.019 -2.669 10.078 1.00 0.00 C ATOM 674 C ASP A 47 -15.580 -2.057 11.368 1.00 0.00 C ATOM 675 O ASP A 47 -15.815 -2.754 12.335 1.00 0.00 O ATOM 676 CB ASP A 47 -14.222 -3.927 10.418 1.00 0.00 C ATOM 677 CG ASP A 47 -15.160 -5.137 10.387 1.00 0.00 C ATOM 678 OD1 ASP A 47 -15.439 -5.576 9.282 1.00 0.00 O ATOM 679 OD2 ASP A 47 -15.546 -5.552 11.467 1.00 0.00 O ATOM 0 H ASP A 47 -13.144 -1.866 9.443 1.00 0.00 H new ATOM 0 HA ASP A 47 -15.848 -2.928 9.420 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -13.410 -4.062 9.704 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -13.767 -3.829 11.404 1.00 0.00 H new ATOM 684 N LEU A 48 -15.783 -0.767 11.358 1.00 0.00 N ATOM 685 CA LEU A 48 -16.335 -0.106 12.581 1.00 0.00 C ATOM 686 C LEU A 48 -17.804 -0.489 12.769 1.00 0.00 C ATOM 687 O LEU A 48 -18.197 -0.968 13.814 1.00 0.00 O ATOM 688 CB LEU A 48 -16.235 1.414 12.429 1.00 0.00 C ATOM 689 CG LEU A 48 -15.662 2.027 13.713 1.00 0.00 C ATOM 690 CD1 LEU A 48 -14.145 1.830 13.727 1.00 0.00 C ATOM 691 CD2 LEU A 48 -15.980 3.523 13.737 1.00 0.00 C ATOM 0 H LEU A 48 -15.595 -0.148 10.570 1.00 0.00 H new ATOM 0 HA LEU A 48 -15.761 -0.434 13.448 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -15.598 1.663 11.580 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -17.219 1.834 12.222 1.00 0.00 H new ATOM 0 HG LEU A 48 -16.102 1.544 14.585 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -13.730 2.263 14.637 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -13.916 0.765 13.695 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -13.706 2.321 12.859 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -15.576 3.966 14.647 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -15.531 4.004 12.868 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -17.060 3.666 13.713 1.00 0.00 H new ATOM 703 N LEU A 49 -18.582 -0.268 11.747 1.00 0.00 N ATOM 704 CA LEU A 49 -20.034 -0.602 11.836 1.00 0.00 C ATOM 705 C LEU A 49 -20.318 -1.935 11.137 1.00 0.00 C ATOM 706 O LEU A 49 -21.023 -1.984 10.150 1.00 0.00 O ATOM 707 CB LEU A 49 -20.842 0.506 11.164 1.00 0.00 C ATOM 708 CG LEU A 49 -20.538 1.839 11.855 1.00 0.00 C ATOM 709 CD1 LEU A 49 -20.086 2.856 10.808 1.00 0.00 C ATOM 710 CD2 LEU A 49 -21.806 2.360 12.542 1.00 0.00 C ATOM 0 H LEU A 49 -18.279 0.128 10.857 1.00 0.00 H new ATOM 0 HA LEU A 49 -20.317 -0.689 12.885 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -20.590 0.566 10.105 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -21.907 0.285 11.226 1.00 0.00 H new ATOM 0 HG LEU A 49 -19.752 1.693 12.596 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -19.868 3.807 11.295 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -19.189 2.490 10.309 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -20.878 2.998 10.073 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -21.590 3.308 13.034 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -22.589 2.507 11.798 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -22.142 1.635 13.284 1.00 0.00 H new ATOM 722 N ALA A 50 -19.756 -2.988 11.660 1.00 0.00 N ATOM 723 CA ALA A 50 -19.991 -4.325 11.040 1.00 0.00 C ATOM 724 C ALA A 50 -21.493 -4.557 10.843 1.00 0.00 C ATOM 725 O ALA A 50 -22.121 -4.898 11.832 1.00 0.00 O ATOM 726 CB ALA A 50 -19.425 -5.407 11.956 1.00 0.00 C ATOM 727 OXT ALA A 50 -21.926 -4.382 9.716 1.00 0.00 O ATOM 0 H ALA A 50 -19.150 -2.984 12.481 1.00 0.00 H new ATOM 0 HA ALA A 50 -19.497 -4.364 10.069 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -19.593 -6.387 11.509 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -18.355 -5.248 12.089 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -19.922 -5.360 12.925 1.00 0.00 H new TER 733 ALA A 50