USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 262 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 12 ASN :FLIP amide:sc= 1.01 F(o=-0.84!,f=1.9) USER MOD Set 1.2: A 14 SER OG : rot 77:sc= 0.862 USER MOD Single : A 2 THR OG1 : rot -27:sc= 0.409 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 58:sc= 0.385 USER MOD Single : A 13 HIS : no HE2:sc= -3.95 K(o=-4,f=-4.6) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=-0.0062) USER MOD Single : A 25 ASN :FLIP amide:sc= -0.993 F(o=-2,f=-0.99) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN :FLIP amide:sc= -2.45 F(o=-3.8!,f=-2.5) USER MOD Single : A 33 LYS NZ :NH3+ 163:sc= -0.0573 (180deg=-0.445) USER MOD Single : A 40 ASN : amide:sc= -0.0149 K(o=-0.015,f=-4.9!) USER MOD ----------------------------------------------------------------- ATOM 13 N THR A 2 -7.881 6.299 -1.406 1.00 0.00 N ATOM 14 CA THR A 2 -6.538 5.655 -1.548 1.00 0.00 C ATOM 15 C THR A 2 -5.422 6.643 -1.172 1.00 0.00 C ATOM 16 O THR A 2 -5.698 7.772 -0.811 1.00 0.00 O ATOM 17 CB THR A 2 -6.394 5.183 -3.020 1.00 0.00 C ATOM 18 OG1 THR A 2 -6.665 6.344 -3.793 1.00 0.00 O ATOM 19 CG2 THR A 2 -7.525 4.222 -3.428 1.00 0.00 C ATOM 0 HA THR A 2 -6.451 4.803 -0.874 1.00 0.00 H new ATOM 0 HB THR A 2 -5.422 4.709 -3.153 1.00 0.00 H new ATOM 0 HG1 THR A 2 -7.255 6.942 -3.289 1.00 0.00 H new ATOM 0 HG21 THR A 2 -7.386 3.916 -4.465 1.00 0.00 H new ATOM 0 HG22 THR A 2 -7.505 3.343 -2.784 1.00 0.00 H new ATOM 0 HG23 THR A 2 -8.486 4.726 -3.324 1.00 0.00 H new ATOM 27 N CYS A 3 -4.204 6.176 -1.278 1.00 0.00 N ATOM 28 CA CYS A 3 -3.000 7.005 -0.951 1.00 0.00 C ATOM 29 C CYS A 3 -2.143 7.325 -2.193 1.00 0.00 C ATOM 30 O CYS A 3 -2.579 7.167 -3.318 1.00 0.00 O ATOM 31 CB CYS A 3 -2.164 6.242 0.095 1.00 0.00 C ATOM 32 SG CYS A 3 -2.698 6.258 1.821 1.00 0.00 S ATOM 0 H CYS A 3 -3.987 5.228 -1.586 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.336 7.965 -0.558 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.109 5.201 -0.223 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.150 6.640 0.060 1.00 0.00 H new ATOM 37 N ASP A 4 -0.938 7.769 -1.922 1.00 0.00 N ATOM 38 CA ASP A 4 0.056 8.142 -2.972 1.00 0.00 C ATOM 39 C ASP A 4 1.010 6.980 -3.319 1.00 0.00 C ATOM 40 O ASP A 4 0.822 5.859 -2.886 1.00 0.00 O ATOM 41 CB ASP A 4 0.841 9.353 -2.434 1.00 0.00 C ATOM 42 CG ASP A 4 1.642 8.893 -1.209 1.00 0.00 C ATOM 43 OD1 ASP A 4 1.069 8.961 -0.138 1.00 0.00 O ATOM 44 OD2 ASP A 4 2.775 8.484 -1.399 1.00 0.00 O ATOM 0 H ASP A 4 -0.592 7.892 -0.971 1.00 0.00 H new ATOM 0 HA ASP A 4 -0.462 8.385 -3.900 1.00 0.00 H new ATOM 0 HB2 ASP A 4 1.509 9.745 -3.201 1.00 0.00 H new ATOM 0 HB3 ASP A 4 0.159 10.159 -2.163 1.00 0.00 H new ATOM 49 N LEU A 5 1.990 7.372 -4.098 1.00 0.00 N ATOM 50 CA LEU A 5 3.127 6.574 -4.676 1.00 0.00 C ATOM 51 C LEU A 5 2.856 6.846 -6.166 1.00 0.00 C ATOM 52 O LEU A 5 2.626 5.960 -6.967 1.00 0.00 O ATOM 53 CB LEU A 5 3.010 5.035 -4.361 1.00 0.00 C ATOM 54 CG LEU A 5 4.348 4.273 -4.649 1.00 0.00 C ATOM 55 CD1 LEU A 5 4.185 2.811 -4.193 1.00 0.00 C ATOM 56 CD2 LEU A 5 4.733 4.263 -6.143 1.00 0.00 C ATOM 0 H LEU A 5 2.048 8.347 -4.392 1.00 0.00 H new ATOM 0 HA LEU A 5 4.115 6.839 -4.299 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.733 4.899 -3.315 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.210 4.602 -4.961 1.00 0.00 H new ATOM 0 HG LEU A 5 5.137 4.794 -4.107 1.00 0.00 H new ATOM 0 HD11 LEU A 5 5.108 2.265 -4.386 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.964 2.785 -3.126 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.367 2.347 -4.744 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.669 3.720 -6.274 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.946 3.775 -6.718 1.00 0.00 H new ATOM 0 HD23 LEU A 5 4.856 5.288 -6.494 1.00 0.00 H new ATOM 68 N LEU A 6 2.886 8.120 -6.469 1.00 0.00 N ATOM 69 CA LEU A 6 2.644 8.622 -7.855 1.00 0.00 C ATOM 70 C LEU A 6 3.751 9.575 -8.313 1.00 0.00 C ATOM 71 O LEU A 6 4.139 9.554 -9.465 1.00 0.00 O ATOM 72 CB LEU A 6 1.279 9.343 -7.876 1.00 0.00 C ATOM 73 CG LEU A 6 0.131 8.364 -7.485 1.00 0.00 C ATOM 74 CD1 LEU A 6 -1.173 9.167 -7.300 1.00 0.00 C ATOM 75 CD2 LEU A 6 -0.094 7.325 -8.614 1.00 0.00 C ATOM 0 H LEU A 6 3.075 8.856 -5.789 1.00 0.00 H new ATOM 0 HA LEU A 6 2.643 7.778 -8.544 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.297 10.185 -7.184 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.093 9.751 -8.870 1.00 0.00 H new ATOM 0 HG LEU A 6 0.403 7.850 -6.563 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.982 8.489 -7.026 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.036 9.906 -6.511 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.424 9.673 -8.232 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.898 6.647 -8.329 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.364 7.841 -9.535 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.822 6.756 -8.772 1.00 0.00 H new ATOM 87 N SER A 7 4.222 10.383 -7.395 1.00 0.00 N ATOM 88 CA SER A 7 5.302 11.366 -7.725 1.00 0.00 C ATOM 89 C SER A 7 6.647 10.987 -7.092 1.00 0.00 C ATOM 90 O SER A 7 6.692 10.351 -6.056 1.00 0.00 O ATOM 91 CB SER A 7 4.865 12.744 -7.218 1.00 0.00 C ATOM 92 OG SER A 7 3.601 12.950 -7.832 1.00 0.00 O ATOM 0 H SER A 7 3.903 10.404 -6.426 1.00 0.00 H new ATOM 0 HA SER A 7 5.448 11.371 -8.805 1.00 0.00 H new ATOM 0 HB2 SER A 7 4.789 12.764 -6.131 1.00 0.00 H new ATOM 0 HB3 SER A 7 5.578 13.518 -7.502 1.00 0.00 H new ATOM 0 HG SER A 7 3.242 13.820 -7.558 1.00 0.00 H new ATOM 98 N GLY A 8 7.684 11.414 -7.774 1.00 0.00 N ATOM 99 CA GLY A 8 9.115 11.187 -7.384 1.00 0.00 C ATOM 100 C GLY A 8 9.374 10.825 -5.918 1.00 0.00 C ATOM 101 O GLY A 8 9.888 9.765 -5.619 1.00 0.00 O ATOM 0 H GLY A 8 7.587 11.944 -8.640 1.00 0.00 H new ATOM 0 HA2 GLY A 8 9.517 10.389 -8.009 1.00 0.00 H new ATOM 0 HA3 GLY A 8 9.680 12.090 -7.618 1.00 0.00 H new ATOM 105 N THR A 9 9.000 11.736 -5.056 1.00 0.00 N ATOM 106 CA THR A 9 9.186 11.543 -3.587 1.00 0.00 C ATOM 107 C THR A 9 7.856 11.512 -2.820 1.00 0.00 C ATOM 108 O THR A 9 7.485 12.462 -2.158 1.00 0.00 O ATOM 109 CB THR A 9 10.083 12.688 -3.055 1.00 0.00 C ATOM 110 OG1 THR A 9 9.429 13.875 -3.482 1.00 0.00 O ATOM 111 CG2 THR A 9 11.446 12.724 -3.769 1.00 0.00 C ATOM 0 H THR A 9 8.565 12.622 -5.314 1.00 0.00 H new ATOM 0 HA THR A 9 9.656 10.573 -3.426 1.00 0.00 H new ATOM 0 HB THR A 9 10.232 12.572 -1.981 1.00 0.00 H new ATOM 0 HG1 THR A 9 8.516 13.892 -3.125 1.00 0.00 H new ATOM 0 HG21 THR A 9 12.046 13.541 -3.367 1.00 0.00 H new ATOM 0 HG22 THR A 9 11.966 11.779 -3.609 1.00 0.00 H new ATOM 0 HG23 THR A 9 11.293 12.877 -4.837 1.00 0.00 H new ATOM 119 N GLY A 10 7.167 10.407 -2.931 1.00 0.00 N ATOM 120 CA GLY A 10 5.861 10.272 -2.216 1.00 0.00 C ATOM 121 C GLY A 10 6.214 9.856 -0.783 1.00 0.00 C ATOM 122 O GLY A 10 7.343 10.020 -0.360 1.00 0.00 O ATOM 0 H GLY A 10 7.449 9.596 -3.482 1.00 0.00 H new ATOM 0 HA2 GLY A 10 5.310 11.212 -2.226 1.00 0.00 H new ATOM 0 HA3 GLY A 10 5.227 9.526 -2.696 1.00 0.00 H new ATOM 126 N ILE A 11 5.265 9.326 -0.060 1.00 0.00 N ATOM 127 CA ILE A 11 5.568 8.904 1.346 1.00 0.00 C ATOM 128 C ILE A 11 6.293 7.547 1.281 1.00 0.00 C ATOM 129 O ILE A 11 6.839 7.088 2.265 1.00 0.00 O ATOM 130 CB ILE A 11 4.225 8.807 2.151 1.00 0.00 C ATOM 131 CG1 ILE A 11 3.329 7.618 1.694 1.00 0.00 C ATOM 132 CG2 ILE A 11 3.446 10.133 2.005 1.00 0.00 C ATOM 133 CD1 ILE A 11 3.544 6.409 2.622 1.00 0.00 C ATOM 0 H ILE A 11 4.307 9.167 -0.371 1.00 0.00 H new ATOM 0 HA ILE A 11 6.208 9.625 1.855 1.00 0.00 H new ATOM 0 HB ILE A 11 4.484 8.626 3.194 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.281 7.916 1.708 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.569 7.345 0.666 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.512 10.070 2.563 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.048 10.953 2.396 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.228 10.313 0.952 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.913 5.582 2.295 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.590 6.104 2.586 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.281 6.683 3.644 1.00 0.00 H new ATOM 145 N ASN A 12 6.253 6.968 0.100 1.00 0.00 N ATOM 146 CA ASN A 12 6.881 5.649 -0.225 1.00 0.00 C ATOM 147 C ASN A 12 6.144 4.507 0.475 1.00 0.00 C ATOM 148 O ASN A 12 5.932 4.557 1.668 1.00 0.00 O ATOM 149 CB ASN A 12 8.372 5.644 0.214 1.00 0.00 C ATOM 150 CG ASN A 12 9.022 4.306 -0.156 1.00 0.00 C ATOM 151 OD1 ASN A 12 8.586 3.640 -1.190 1.00 0.00 O flip ATOM 152 ND2 ASN A 12 9.940 3.850 0.491 1.00 0.00 N flip ATOM 0 H ASN A 12 5.778 7.389 -0.698 1.00 0.00 H new ATOM 0 HA ASN A 12 6.816 5.501 -1.303 1.00 0.00 H new ATOM 0 HB2 ASN A 12 8.905 6.463 -0.269 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.444 5.808 1.289 1.00 0.00 H new ATOM 0 HD21 ASN A 12 10.294 4.357 1.302 1.00 0.00 H new ATOM 0 HD22 ASN A 12 10.359 2.959 0.224 1.00 0.00 H new ATOM 159 N HIS A 13 5.775 3.500 -0.274 1.00 0.00 N ATOM 160 CA HIS A 13 5.045 2.346 0.349 1.00 0.00 C ATOM 161 C HIS A 13 5.798 1.019 0.145 1.00 0.00 C ATOM 162 O HIS A 13 5.255 -0.010 0.484 1.00 0.00 O ATOM 163 CB HIS A 13 3.624 2.238 -0.278 1.00 0.00 C ATOM 164 CG HIS A 13 2.847 3.574 -0.199 1.00 0.00 C ATOM 165 ND1 HIS A 13 1.714 3.742 0.435 1.00 0.00 N ATOM 166 CD2 HIS A 13 3.147 4.822 -0.751 1.00 0.00 C ATOM 167 CE1 HIS A 13 1.301 4.970 0.319 1.00 0.00 C ATOM 168 NE2 HIS A 13 2.171 5.612 -0.398 1.00 0.00 N ATOM 0 H HIS A 13 5.943 3.423 -1.277 1.00 0.00 H new ATOM 0 HA HIS A 13 4.974 2.529 1.421 1.00 0.00 H new ATOM 0 HB2 HIS A 13 3.711 1.931 -1.320 1.00 0.00 H new ATOM 0 HB3 HIS A 13 3.060 1.460 0.237 1.00 0.00 H new ATOM 0 HD1 HIS A 13 1.223 3.011 0.949 1.00 0.00 H new ATOM 0 HD2 HIS A 13 4.010 5.080 -1.347 1.00 0.00 H new ATOM 0 HE1 HIS A 13 0.397 5.381 0.743 1.00 0.00 H new ATOM 177 N SER A 14 6.998 1.067 -0.396 1.00 0.00 N ATOM 178 CA SER A 14 7.838 -0.165 -0.646 1.00 0.00 C ATOM 179 C SER A 14 7.479 -1.393 0.219 1.00 0.00 C ATOM 180 O SER A 14 7.034 -2.399 -0.298 1.00 0.00 O ATOM 181 CB SER A 14 9.332 0.202 -0.427 1.00 0.00 C ATOM 182 OG SER A 14 9.670 1.006 -1.550 1.00 0.00 O ATOM 0 H SER A 14 7.447 1.936 -0.685 1.00 0.00 H new ATOM 0 HA SER A 14 7.633 -0.468 -1.673 1.00 0.00 H new ATOM 0 HB2 SER A 14 9.474 0.745 0.507 1.00 0.00 H new ATOM 0 HB3 SER A 14 9.956 -0.690 -0.375 1.00 0.00 H new ATOM 0 HG SER A 14 9.300 1.906 -1.431 1.00 0.00 H new ATOM 188 N ALA A 15 7.688 -1.259 1.510 1.00 0.00 N ATOM 189 CA ALA A 15 7.391 -2.355 2.490 1.00 0.00 C ATOM 190 C ALA A 15 6.027 -3.008 2.211 1.00 0.00 C ATOM 191 O ALA A 15 5.943 -4.177 1.891 1.00 0.00 O ATOM 192 CB ALA A 15 7.416 -1.755 3.905 1.00 0.00 C ATOM 0 H ALA A 15 8.063 -0.411 1.936 1.00 0.00 H new ATOM 0 HA ALA A 15 8.145 -3.136 2.394 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.202 -2.536 4.635 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.401 -1.332 4.104 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.663 -0.971 3.981 1.00 0.00 H new ATOM 198 N CYS A 16 4.995 -2.213 2.341 1.00 0.00 N ATOM 199 CA CYS A 16 3.601 -2.698 2.103 1.00 0.00 C ATOM 200 C CYS A 16 3.505 -3.271 0.679 1.00 0.00 C ATOM 201 O CYS A 16 2.982 -4.350 0.470 1.00 0.00 O ATOM 202 CB CYS A 16 2.649 -1.497 2.307 1.00 0.00 C ATOM 203 SG CYS A 16 2.639 -0.762 3.962 1.00 0.00 S ATOM 0 H CYS A 16 5.061 -1.230 2.607 1.00 0.00 H new ATOM 0 HA CYS A 16 3.324 -3.493 2.795 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.916 -0.722 1.589 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.635 -1.818 2.068 1.00 0.00 H new ATOM 208 N ALA A 17 4.046 -2.506 -0.238 1.00 0.00 N ATOM 209 CA ALA A 17 4.071 -2.855 -1.695 1.00 0.00 C ATOM 210 C ALA A 17 4.896 -4.114 -2.025 1.00 0.00 C ATOM 211 O ALA A 17 5.092 -4.435 -3.179 1.00 0.00 O ATOM 212 CB ALA A 17 4.630 -1.645 -2.461 1.00 0.00 C ATOM 0 H ALA A 17 4.491 -1.613 -0.025 1.00 0.00 H new ATOM 0 HA ALA A 17 3.050 -3.090 -1.996 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.660 -1.871 -3.527 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.989 -0.779 -2.291 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.638 -1.425 -2.109 1.00 0.00 H new ATOM 218 N ALA A 18 5.359 -4.786 -1.005 1.00 0.00 N ATOM 219 CA ALA A 18 6.164 -6.032 -1.169 1.00 0.00 C ATOM 220 C ALA A 18 5.349 -7.072 -0.394 1.00 0.00 C ATOM 221 O ALA A 18 4.930 -8.080 -0.926 1.00 0.00 O ATOM 222 CB ALA A 18 7.557 -5.838 -0.543 1.00 0.00 C ATOM 0 H ALA A 18 5.207 -4.513 -0.034 1.00 0.00 H new ATOM 0 HA ALA A 18 6.333 -6.318 -2.207 1.00 0.00 H new ATOM 0 HB1 ALA A 18 8.141 -6.750 -0.665 1.00 0.00 H new ATOM 0 HB2 ALA A 18 8.067 -5.012 -1.039 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.451 -5.615 0.519 1.00 0.00 H new ATOM 228 N HIS A 19 5.156 -6.765 0.863 1.00 0.00 N ATOM 229 CA HIS A 19 4.384 -7.634 1.800 1.00 0.00 C ATOM 230 C HIS A 19 3.121 -8.219 1.140 1.00 0.00 C ATOM 231 O HIS A 19 2.922 -9.418 1.127 1.00 0.00 O ATOM 232 CB HIS A 19 4.017 -6.781 3.029 1.00 0.00 C ATOM 233 CG HIS A 19 3.226 -7.620 4.037 1.00 0.00 C ATOM 234 ND1 HIS A 19 3.654 -8.737 4.563 1.00 0.00 N ATOM 235 CD2 HIS A 19 1.966 -7.397 4.583 1.00 0.00 C ATOM 236 CE1 HIS A 19 2.770 -9.222 5.383 1.00 0.00 C ATOM 237 NE2 HIS A 19 1.757 -8.407 5.388 1.00 0.00 N ATOM 0 H HIS A 19 5.517 -5.914 1.293 1.00 0.00 H new ATOM 0 HA HIS A 19 4.995 -8.488 2.092 1.00 0.00 H new ATOM 0 HB2 HIS A 19 4.923 -6.395 3.497 1.00 0.00 H new ATOM 0 HB3 HIS A 19 3.426 -5.919 2.719 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.303 -6.568 4.385 1.00 0.00 H new ATOM 0 HE1 HIS A 19 2.860 -10.134 5.955 1.00 0.00 H new ATOM 0 HE2 HIS A 19 0.912 -8.538 5.945 1.00 0.00 H new ATOM 246 N CYS A 20 2.306 -7.346 0.597 1.00 0.00 N ATOM 247 CA CYS A 20 1.044 -7.793 -0.070 1.00 0.00 C ATOM 248 C CYS A 20 1.321 -8.530 -1.384 1.00 0.00 C ATOM 249 O CYS A 20 0.632 -9.483 -1.698 1.00 0.00 O ATOM 250 CB CYS A 20 0.160 -6.567 -0.329 1.00 0.00 C ATOM 251 SG CYS A 20 -0.511 -5.699 1.110 1.00 0.00 S ATOM 0 H CYS A 20 2.463 -6.338 0.588 1.00 0.00 H new ATOM 0 HA CYS A 20 0.535 -8.495 0.590 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.740 -5.852 -0.912 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.677 -6.882 -0.952 1.00 0.00 H new ATOM 256 N LEU A 21 2.302 -8.070 -2.123 1.00 0.00 N ATOM 257 CA LEU A 21 2.650 -8.734 -3.422 1.00 0.00 C ATOM 258 C LEU A 21 2.860 -10.222 -3.137 1.00 0.00 C ATOM 259 O LEU A 21 2.264 -11.061 -3.786 1.00 0.00 O ATOM 260 CB LEU A 21 3.937 -8.081 -3.991 1.00 0.00 C ATOM 261 CG LEU A 21 3.642 -6.724 -4.717 1.00 0.00 C ATOM 262 CD1 LEU A 21 3.098 -7.012 -6.133 1.00 0.00 C ATOM 263 CD2 LEU A 21 2.597 -5.854 -3.959 1.00 0.00 C ATOM 0 H LEU A 21 2.878 -7.263 -1.884 1.00 0.00 H new ATOM 0 HA LEU A 21 1.858 -8.616 -4.161 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.645 -7.911 -3.180 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.413 -8.769 -4.690 1.00 0.00 H new ATOM 0 HG LEU A 21 4.580 -6.170 -4.754 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.891 -6.070 -6.642 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.839 -7.576 -6.700 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.179 -7.593 -6.058 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.431 -4.926 -4.506 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.658 -6.401 -3.879 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.970 -5.625 -2.961 1.00 0.00 H new ATOM 275 N LEU A 22 3.701 -10.487 -2.166 1.00 0.00 N ATOM 276 CA LEU A 22 4.007 -11.897 -1.760 1.00 0.00 C ATOM 277 C LEU A 22 2.687 -12.660 -1.569 1.00 0.00 C ATOM 278 O LEU A 22 2.468 -13.675 -2.200 1.00 0.00 O ATOM 279 CB LEU A 22 4.808 -11.900 -0.434 1.00 0.00 C ATOM 280 CG LEU A 22 6.170 -11.163 -0.585 1.00 0.00 C ATOM 281 CD1 LEU A 22 6.856 -11.105 0.795 1.00 0.00 C ATOM 282 CD2 LEU A 22 7.098 -11.914 -1.568 1.00 0.00 C ATOM 0 H LEU A 22 4.196 -9.775 -1.629 1.00 0.00 H new ATOM 0 HA LEU A 22 4.603 -12.380 -2.534 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.219 -11.421 0.348 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.983 -12.928 -0.117 1.00 0.00 H new ATOM 0 HG LEU A 22 5.986 -10.161 -0.972 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.813 -10.591 0.704 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.219 -10.565 1.496 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.022 -12.118 1.162 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.044 -11.379 -1.656 1.00 0.00 H new ATOM 0 HD22 LEU A 22 7.284 -12.921 -1.195 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.621 -11.972 -2.546 1.00 0.00 H new ATOM 294 N ARG A 23 1.857 -12.141 -0.693 1.00 0.00 N ATOM 295 CA ARG A 23 0.524 -12.772 -0.406 1.00 0.00 C ATOM 296 C ARG A 23 -0.213 -13.144 -1.706 1.00 0.00 C ATOM 297 O ARG A 23 -0.701 -14.248 -1.857 1.00 0.00 O ATOM 298 CB ARG A 23 -0.343 -11.791 0.407 1.00 0.00 C ATOM 299 CG ARG A 23 0.340 -11.484 1.760 1.00 0.00 C ATOM 300 CD ARG A 23 -0.535 -10.527 2.588 1.00 0.00 C ATOM 301 NE ARG A 23 -1.877 -11.160 2.756 1.00 0.00 N ATOM 302 CZ ARG A 23 -2.283 -11.529 3.934 1.00 0.00 C ATOM 303 NH1 ARG A 23 -1.728 -12.576 4.476 1.00 0.00 N ATOM 304 NH2 ARG A 23 -3.222 -10.837 4.514 1.00 0.00 N ATOM 0 H ARG A 23 2.049 -11.295 -0.157 1.00 0.00 H new ATOM 0 HA ARG A 23 0.697 -13.686 0.163 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -0.488 -10.868 -0.155 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.331 -12.219 0.577 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.503 -12.410 2.312 1.00 0.00 H new ATOM 0 HG3 ARG A 23 1.320 -11.038 1.589 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.079 -10.337 3.559 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.628 -9.564 2.086 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.477 -11.303 1.944 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.996 -13.081 3.977 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.025 -12.890 5.400 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.622 -10.025 4.043 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.557 -11.107 5.439 1.00 0.00 H new ATOM 318 N GLY A 24 -0.264 -12.186 -2.595 1.00 0.00 N ATOM 319 CA GLY A 24 -0.936 -12.366 -3.922 1.00 0.00 C ATOM 320 C GLY A 24 -1.846 -11.179 -4.246 1.00 0.00 C ATOM 321 O GLY A 24 -3.005 -11.337 -4.578 1.00 0.00 O ATOM 0 H GLY A 24 0.142 -11.261 -2.454 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -0.183 -12.474 -4.702 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.522 -13.285 -3.915 1.00 0.00 H new ATOM 325 N ASN A 25 -1.266 -10.013 -4.128 1.00 0.00 N ATOM 326 CA ASN A 25 -1.981 -8.726 -4.402 1.00 0.00 C ATOM 327 C ASN A 25 -1.034 -7.877 -5.252 1.00 0.00 C ATOM 328 O ASN A 25 0.041 -8.332 -5.590 1.00 0.00 O ATOM 329 CB ASN A 25 -2.280 -8.039 -3.072 1.00 0.00 C ATOM 330 CG ASN A 25 -3.108 -8.994 -2.207 1.00 0.00 C ATOM 331 OD1 ASN A 25 -2.475 -9.934 -1.566 1.00 0.00 O flip ATOM 332 ND2 ASN A 25 -4.315 -8.905 -2.110 1.00 0.00 N flip ATOM 0 H ASN A 25 -0.294 -9.895 -3.844 1.00 0.00 H new ATOM 0 HA ASN A 25 -2.925 -8.879 -4.925 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -1.352 -7.776 -2.564 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.826 -7.110 -3.240 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -4.814 -8.170 -2.611 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -4.830 -9.565 -1.528 1.00 0.00 H new ATOM 339 N ARG A 26 -1.442 -6.679 -5.582 1.00 0.00 N ATOM 340 CA ARG A 26 -0.571 -5.786 -6.412 1.00 0.00 C ATOM 341 C ARG A 26 -0.530 -4.354 -5.883 1.00 0.00 C ATOM 342 O ARG A 26 0.424 -3.635 -6.114 1.00 0.00 O ATOM 343 CB ARG A 26 -1.063 -5.778 -7.892 1.00 0.00 C ATOM 344 CG ARG A 26 -2.585 -5.545 -8.090 1.00 0.00 C ATOM 345 CD ARG A 26 -3.386 -6.825 -7.745 1.00 0.00 C ATOM 346 NE ARG A 26 -4.672 -6.783 -8.508 1.00 0.00 N ATOM 347 CZ ARG A 26 -4.937 -7.720 -9.374 1.00 0.00 C ATOM 348 NH1 ARG A 26 -5.323 -8.886 -8.939 1.00 0.00 N ATOM 349 NH2 ARG A 26 -4.800 -7.439 -10.638 1.00 0.00 N ATOM 0 H ARG A 26 -2.341 -6.278 -5.314 1.00 0.00 H new ATOM 0 HA ARG A 26 0.440 -6.189 -6.356 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.521 -5.002 -8.432 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.797 -6.730 -8.350 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.917 -4.721 -7.458 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -2.782 -5.254 -9.122 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -2.815 -7.715 -8.009 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -3.580 -6.877 -6.674 1.00 0.00 H new ATOM 0 HE ARG A 26 -5.337 -6.026 -8.351 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -5.413 -9.052 -7.937 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -5.535 -9.633 -9.601 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -4.494 -6.509 -10.923 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -4.999 -8.149 -11.343 1.00 0.00 H new ATOM 363 N GLY A 27 -1.569 -3.985 -5.185 1.00 0.00 N ATOM 364 CA GLY A 27 -1.659 -2.617 -4.612 1.00 0.00 C ATOM 365 C GLY A 27 -1.406 -2.657 -3.109 1.00 0.00 C ATOM 366 O GLY A 27 -2.330 -2.717 -2.325 1.00 0.00 O ATOM 0 H GLY A 27 -2.370 -4.584 -4.986 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -0.930 -1.965 -5.093 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.644 -2.196 -4.811 1.00 0.00 H new ATOM 370 N GLY A 28 -0.144 -2.624 -2.766 1.00 0.00 N ATOM 371 CA GLY A 28 0.271 -2.657 -1.333 1.00 0.00 C ATOM 372 C GLY A 28 0.589 -1.224 -0.903 1.00 0.00 C ATOM 373 O GLY A 28 1.708 -0.892 -0.561 1.00 0.00 O ATOM 0 H GLY A 28 0.628 -2.575 -3.430 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.524 -3.073 -0.715 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.144 -3.297 -1.203 1.00 0.00 H new ATOM 377 N TYR A 29 -0.445 -0.422 -0.951 1.00 0.00 N ATOM 378 CA TYR A 29 -0.361 1.025 -0.572 1.00 0.00 C ATOM 379 C TYR A 29 -1.335 1.265 0.588 1.00 0.00 C ATOM 380 O TYR A 29 -1.809 0.306 1.168 1.00 0.00 O ATOM 381 CB TYR A 29 -0.730 1.912 -1.800 1.00 0.00 C ATOM 382 CG TYR A 29 -2.127 1.594 -2.374 1.00 0.00 C ATOM 383 CD1 TYR A 29 -2.311 0.541 -3.246 1.00 0.00 C ATOM 384 CD2 TYR A 29 -3.222 2.358 -2.026 1.00 0.00 C ATOM 385 CE1 TYR A 29 -3.561 0.263 -3.759 1.00 0.00 C ATOM 386 CE2 TYR A 29 -4.475 2.079 -2.539 1.00 0.00 C ATOM 387 CZ TYR A 29 -4.652 1.025 -3.413 1.00 0.00 C ATOM 388 OH TYR A 29 -5.887 0.724 -3.952 1.00 0.00 O ATOM 0 H TYR A 29 -1.375 -0.720 -1.247 1.00 0.00 H new ATOM 0 HA TYR A 29 0.651 1.287 -0.262 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.693 2.961 -1.508 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.018 1.772 -2.580 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -1.468 -0.072 -3.530 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -3.098 3.186 -1.343 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.684 -0.565 -4.442 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -5.320 2.689 -2.255 1.00 0.00 H new ATOM 0 HH TYR A 29 -6.556 1.353 -3.609 1.00 0.00 H new ATOM 398 N CYS A 30 -1.620 2.505 0.908 1.00 0.00 N ATOM 399 CA CYS A 30 -2.566 2.768 2.037 1.00 0.00 C ATOM 400 C CYS A 30 -3.883 3.433 1.647 1.00 0.00 C ATOM 401 O CYS A 30 -4.080 3.920 0.551 1.00 0.00 O ATOM 402 CB CYS A 30 -1.847 3.647 3.101 1.00 0.00 C ATOM 403 SG CYS A 30 -1.161 5.264 2.672 1.00 0.00 S ATOM 0 H CYS A 30 -1.246 3.333 0.445 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.841 1.787 2.425 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.556 3.808 3.913 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.029 3.051 3.506 1.00 0.00 H new ATOM 408 N ASN A 31 -4.756 3.406 2.616 1.00 0.00 N ATOM 409 CA ASN A 31 -6.117 4.002 2.464 1.00 0.00 C ATOM 410 C ASN A 31 -6.348 5.065 3.536 1.00 0.00 C ATOM 411 O ASN A 31 -5.762 5.004 4.601 1.00 0.00 O ATOM 412 CB ASN A 31 -7.188 2.884 2.578 1.00 0.00 C ATOM 413 CG ASN A 31 -7.178 2.114 3.913 1.00 0.00 C ATOM 414 OD1 ASN A 31 -6.247 2.300 4.807 1.00 0.00 O flip ATOM 415 ND2 ASN A 31 -8.048 1.304 4.158 1.00 0.00 N flip ATOM 0 H ASN A 31 -4.580 2.986 3.529 1.00 0.00 H new ATOM 0 HA ASN A 31 -6.195 4.474 1.485 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -8.173 3.329 2.438 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -7.040 2.174 1.764 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -8.792 1.134 3.481 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -8.036 0.794 5.041 1.00 0.00 H new ATOM 422 N GLY A 32 -7.217 5.979 3.172 1.00 0.00 N ATOM 423 CA GLY A 32 -7.646 7.155 4.009 1.00 0.00 C ATOM 424 C GLY A 32 -6.953 7.294 5.368 1.00 0.00 C ATOM 425 O GLY A 32 -6.003 8.041 5.489 1.00 0.00 O ATOM 0 H GLY A 32 -7.679 5.955 2.263 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.471 8.067 3.438 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -8.721 7.085 4.176 1.00 0.00 H new ATOM 429 N LYS A 33 -7.469 6.568 6.330 1.00 0.00 N ATOM 430 CA LYS A 33 -6.939 6.551 7.738 1.00 0.00 C ATOM 431 C LYS A 33 -5.434 6.847 7.860 1.00 0.00 C ATOM 432 O LYS A 33 -5.004 7.617 8.696 1.00 0.00 O ATOM 433 CB LYS A 33 -7.199 5.166 8.392 1.00 0.00 C ATOM 434 CG LYS A 33 -8.697 4.760 8.318 1.00 0.00 C ATOM 435 CD LYS A 33 -8.988 3.795 7.129 1.00 0.00 C ATOM 436 CE LYS A 33 -8.259 2.441 7.317 1.00 0.00 C ATOM 437 NZ LYS A 33 -8.628 1.819 8.621 1.00 0.00 N ATOM 0 H LYS A 33 -8.274 5.957 6.192 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.474 7.353 8.246 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.593 4.410 7.893 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -6.881 5.192 9.434 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.988 4.280 9.252 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -9.310 5.656 8.215 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -10.062 3.625 7.049 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -8.668 4.257 6.195 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -8.518 1.767 6.501 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -7.181 2.594 7.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -8.373 0.811 8.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -8.117 2.297 9.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -9.652 1.915 8.774 1.00 0.00 H new ATOM 451 N GLY A 34 -4.699 6.200 6.995 1.00 0.00 N ATOM 452 CA GLY A 34 -3.216 6.326 6.934 1.00 0.00 C ATOM 453 C GLY A 34 -2.646 4.961 7.333 1.00 0.00 C ATOM 454 O GLY A 34 -1.661 4.886 8.041 1.00 0.00 O ATOM 0 H GLY A 34 -5.086 5.562 6.299 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.891 6.604 5.931 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.865 7.106 7.610 1.00 0.00 H new ATOM 458 N VAL A 35 -3.295 3.923 6.860 1.00 0.00 N ATOM 459 CA VAL A 35 -2.856 2.520 7.168 1.00 0.00 C ATOM 460 C VAL A 35 -2.760 1.748 5.845 1.00 0.00 C ATOM 461 O VAL A 35 -3.466 2.079 4.912 1.00 0.00 O ATOM 462 CB VAL A 35 -3.900 1.868 8.118 1.00 0.00 C ATOM 463 CG1 VAL A 35 -3.407 0.474 8.580 1.00 0.00 C ATOM 464 CG2 VAL A 35 -4.117 2.763 9.362 1.00 0.00 C ATOM 0 H VAL A 35 -4.121 3.988 6.266 1.00 0.00 H new ATOM 0 HA VAL A 35 -1.884 2.507 7.660 1.00 0.00 H new ATOM 0 HB VAL A 35 -4.839 1.760 7.575 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -4.147 0.028 9.245 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -3.266 -0.169 7.711 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -2.460 0.580 9.110 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -4.850 2.298 10.021 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -3.173 2.881 9.894 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -4.481 3.741 9.047 1.00 0.00 H new ATOM 474 N CYS A 36 -1.920 0.742 5.810 1.00 0.00 N ATOM 475 CA CYS A 36 -1.753 -0.063 4.557 1.00 0.00 C ATOM 476 C CYS A 36 -2.752 -1.210 4.415 1.00 0.00 C ATOM 477 O CYS A 36 -3.165 -1.825 5.379 1.00 0.00 O ATOM 478 CB CYS A 36 -0.324 -0.645 4.516 1.00 0.00 C ATOM 479 SG CYS A 36 1.028 0.456 4.034 1.00 0.00 S ATOM 0 H CYS A 36 -1.342 0.443 6.595 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.939 0.620 3.728 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.096 -1.040 5.506 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.327 -1.491 3.828 1.00 0.00 H new ATOM 484 N VAL A 37 -3.095 -1.437 3.172 1.00 0.00 N ATOM 485 CA VAL A 37 -4.058 -2.510 2.791 1.00 0.00 C ATOM 486 C VAL A 37 -3.488 -3.224 1.557 1.00 0.00 C ATOM 487 O VAL A 37 -2.591 -2.724 0.902 1.00 0.00 O ATOM 488 CB VAL A 37 -5.438 -1.858 2.464 1.00 0.00 C ATOM 489 CG1 VAL A 37 -6.514 -2.912 2.092 1.00 0.00 C ATOM 490 CG2 VAL A 37 -5.949 -1.059 3.677 1.00 0.00 C ATOM 0 H VAL A 37 -2.734 -0.903 2.381 1.00 0.00 H new ATOM 0 HA VAL A 37 -4.200 -3.227 3.599 1.00 0.00 H new ATOM 0 HB VAL A 37 -5.278 -1.204 1.607 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -7.456 -2.409 1.873 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -6.188 -3.470 1.214 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -6.655 -3.598 2.927 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -6.912 -0.609 3.437 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -6.064 -1.727 4.531 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -5.233 -0.275 3.924 1.00 0.00 H new ATOM 500 N CYS A 38 -4.046 -4.373 1.287 1.00 0.00 N ATOM 501 CA CYS A 38 -3.622 -5.194 0.122 1.00 0.00 C ATOM 502 C CYS A 38 -4.825 -5.099 -0.823 1.00 0.00 C ATOM 503 O CYS A 38 -5.809 -5.801 -0.689 1.00 0.00 O ATOM 504 CB CYS A 38 -3.361 -6.635 0.589 1.00 0.00 C ATOM 505 SG CYS A 38 -2.008 -6.891 1.766 1.00 0.00 S ATOM 0 H CYS A 38 -4.797 -4.785 1.841 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.702 -4.863 -0.359 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.278 -7.015 1.040 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.162 -7.245 -0.292 1.00 0.00 H new ATOM 510 N ARG A 39 -4.671 -4.192 -1.751 1.00 0.00 N ATOM 511 CA ARG A 39 -5.697 -3.888 -2.793 1.00 0.00 C ATOM 512 C ARG A 39 -5.381 -4.498 -4.170 1.00 0.00 C ATOM 513 O ARG A 39 -4.326 -5.062 -4.410 1.00 0.00 O ATOM 514 CB ARG A 39 -5.794 -2.342 -2.896 1.00 0.00 C ATOM 515 CG ARG A 39 -6.553 -1.733 -1.692 1.00 0.00 C ATOM 516 CD ARG A 39 -8.077 -1.908 -1.895 1.00 0.00 C ATOM 517 NE ARG A 39 -8.507 -1.064 -3.060 1.00 0.00 N ATOM 518 CZ ARG A 39 -8.874 -1.624 -4.182 1.00 0.00 C ATOM 519 NH1 ARG A 39 -9.966 -2.329 -4.226 1.00 0.00 N ATOM 520 NH2 ARG A 39 -8.116 -1.450 -5.224 1.00 0.00 N ATOM 0 H ARG A 39 -3.830 -3.620 -1.832 1.00 0.00 H new ATOM 0 HA ARG A 39 -6.643 -4.339 -2.493 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -4.791 -1.917 -2.946 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -6.302 -2.070 -3.821 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -6.241 -2.221 -0.768 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -6.308 -0.675 -1.593 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -8.316 -2.956 -2.079 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -8.615 -1.611 -0.994 1.00 0.00 H new ATOM 0 HE ARG A 39 -8.513 -0.048 -2.975 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -10.533 -2.443 -3.386 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -10.255 -2.767 -5.100 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -7.266 -0.891 -5.149 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -8.371 -1.872 -6.117 1.00 0.00 H new ATOM 534 N ASN A 40 -6.351 -4.334 -5.037 1.00 0.00 N ATOM 535 CA ASN A 40 -6.263 -4.847 -6.438 1.00 0.00 C ATOM 536 C ASN A 40 -6.124 -3.703 -7.459 1.00 0.00 C ATOM 537 O ASN A 40 -6.292 -2.561 -7.055 1.00 0.00 O ATOM 538 CB ASN A 40 -7.538 -5.675 -6.757 1.00 0.00 C ATOM 539 CG ASN A 40 -8.826 -4.869 -6.464 1.00 0.00 C ATOM 540 OD1 ASN A 40 -8.990 -3.727 -6.848 1.00 0.00 O ATOM 541 ND2 ASN A 40 -9.777 -5.439 -5.776 1.00 0.00 N ATOM 542 OXT ASN A 40 -5.859 -4.056 -8.598 1.00 0.00 O ATOM 0 H ASN A 40 -7.224 -3.852 -4.824 1.00 0.00 H new ATOM 0 HA ASN A 40 -5.373 -5.471 -6.516 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -7.526 -5.975 -7.805 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -7.537 -6.589 -6.164 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -10.635 -4.927 -5.571 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -9.662 -6.396 -5.443 1.00 0.00 H new