USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 352 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 35 CYS SG : rot 144:sc= 0.734 USER MOD Set 1.2: A 38 CYS SG : rot -47:sc= -4.06! USER MOD Set 1.3: A 51 HIS : no HE2:sc= 0.143 K(o=-3.2,f=-4) USER MOD Set 1.4: A 55 HIS : no HD1:sc= -0.0416 X(o=-3.2,f=-3.2) USER MOD Set 2.1: A 44 SER OG : rot 180:sc= 0.29 USER MOD Set 2.2: A 47 THR OG1 : rot -89:sc= -1.07 USER MOD Set 3.1: A 6 CYS SG : rot -139:sc= 0.391 USER MOD Set 3.2: A 9 CYS SG : rot 136:sc= 0.444 USER MOD Set 3.3: A 22 HIS : no HE2:sc= 0.181 K(o=0.73,f=-0.35) USER MOD Set 3.4: A 26 HIS : no HD1:sc= -0.29 K(o=0.73,f=-0.044) USER MOD Single : A 5 LYS NZ :NH3+ -111:sc= -0.26 (180deg=-1.99!) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 10 SER OG : rot -52:sc= 1.24 USER MOD Single : A 12 THR OG1 : rot -72:sc= 0.0895 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 K(o=0,f=-1.9) USER MOD Single : A 24 GLN : amide:sc= -0.0704 X(o=-0.07,f=-0.096) USER MOD Single : A 25 THR OG1 : rot -51:sc= 1.3 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 MET CE :methyl 177:sc= 0 (180deg=-0.0109) USER MOD Single : A 49 THR OG1 : rot 113:sc= 0.253 USER MOD Single : A 52 LYS NZ :NH3+ -144:sc= -1.67! (180deg=-3.99!) USER MOD Single : A 54 THR OG1 : rot -78:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 56 N LYS A 5 -2.617 15.825 6.019 1.00 0.00 N ATOM 57 CA LYS A 5 -1.402 15.463 6.770 1.00 0.00 C ATOM 58 C LYS A 5 -1.093 13.963 6.630 1.00 0.00 C ATOM 59 O LYS A 5 -2.004 13.140 6.484 1.00 0.00 O ATOM 60 CB LYS A 5 -1.638 15.815 8.266 1.00 0.00 C ATOM 61 CG LYS A 5 -0.460 15.497 9.217 1.00 0.00 C ATOM 62 CD LYS A 5 -0.780 15.676 10.728 1.00 0.00 C ATOM 63 CE LYS A 5 -1.049 17.138 11.152 1.00 0.00 C ATOM 64 NZ LYS A 5 -2.388 17.635 10.748 1.00 0.00 N1+ ATOM 0 HA LYS A 5 -0.550 16.016 6.373 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.865 16.878 8.340 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.519 15.276 8.614 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -0.140 14.469 9.046 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.382 16.140 8.959 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -1.652 15.071 10.977 1.00 0.00 H new ATOM 0 HD3 LYS A 5 0.054 15.288 11.313 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -0.952 17.218 12.235 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -0.285 17.781 10.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -2.281 18.357 10.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.956 16.844 10.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -2.866 18.053 11.572 1.00 0.00 H new ATOM 78 N CYS A 6 0.199 13.613 6.659 1.00 0.00 N ATOM 79 CA CYS A 6 0.659 12.221 6.713 1.00 0.00 C ATOM 80 C CYS A 6 0.620 11.752 8.175 1.00 0.00 C ATOM 81 O CYS A 6 1.428 12.216 8.969 1.00 0.00 O ATOM 82 CB CYS A 6 2.101 12.125 6.170 1.00 0.00 C ATOM 83 SG CYS A 6 2.772 10.440 6.065 1.00 0.00 S ATOM 0 H CYS A 6 0.959 14.293 6.646 1.00 0.00 H new ATOM 0 HA CYS A 6 0.013 11.590 6.102 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.130 12.574 5.177 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.754 12.721 6.808 1.00 0.00 H new ATOM 0 HG CYS A 6 4.016 10.444 6.444 1.00 0.00 H new ATOM 88 N ASN A 7 -0.345 10.888 8.526 1.00 0.00 N ATOM 89 CA ASN A 7 -0.488 10.327 9.895 1.00 0.00 C ATOM 90 C ASN A 7 0.798 9.597 10.361 1.00 0.00 C ATOM 91 O ASN A 7 1.196 9.707 11.532 1.00 0.00 O ATOM 92 CB ASN A 7 -1.708 9.360 9.942 1.00 0.00 C ATOM 93 CG ASN A 7 -1.980 8.741 11.330 1.00 0.00 C ATOM 94 OD1 ASN A 7 -1.690 9.340 12.363 1.00 0.00 O ATOM 95 ND2 ASN A 7 -2.559 7.544 11.363 1.00 0.00 N ATOM 0 H ASN A 7 -1.054 10.553 7.873 1.00 0.00 H new ATOM 0 HA ASN A 7 -0.653 11.157 10.581 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -2.597 9.901 9.619 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -1.546 8.556 9.225 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -2.771 7.105 12.259 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -2.791 7.065 10.493 1.00 0.00 H new ATOM 102 N VAL A 8 1.441 8.877 9.424 1.00 0.00 N ATOM 103 CA VAL A 8 2.672 8.111 9.692 1.00 0.00 C ATOM 104 C VAL A 8 3.810 9.032 10.192 1.00 0.00 C ATOM 105 O VAL A 8 4.358 8.832 11.277 1.00 0.00 O ATOM 106 CB VAL A 8 3.143 7.328 8.409 1.00 0.00 C ATOM 107 CG1 VAL A 8 4.401 6.487 8.699 1.00 0.00 C ATOM 108 CG2 VAL A 8 2.016 6.443 7.833 1.00 0.00 C ATOM 0 H VAL A 8 1.121 8.810 8.458 1.00 0.00 H new ATOM 0 HA VAL A 8 2.439 7.391 10.477 1.00 0.00 H new ATOM 0 HB VAL A 8 3.397 8.073 7.655 1.00 0.00 H new ATOM 0 HG11 VAL A 8 4.702 5.958 7.794 1.00 0.00 H new ATOM 0 HG12 VAL A 8 5.210 7.142 9.022 1.00 0.00 H new ATOM 0 HG13 VAL A 8 4.182 5.765 9.486 1.00 0.00 H new ATOM 0 HG21 VAL A 8 2.380 5.919 6.949 1.00 0.00 H new ATOM 0 HG22 VAL A 8 1.705 5.716 8.583 1.00 0.00 H new ATOM 0 HG23 VAL A 8 1.166 7.068 7.560 1.00 0.00 H new ATOM 118 N CYS A 9 4.139 10.042 9.387 1.00 0.00 N ATOM 119 CA CYS A 9 5.167 11.056 9.741 1.00 0.00 C ATOM 120 C CYS A 9 4.705 12.013 10.859 1.00 0.00 C ATOM 121 O CYS A 9 5.533 12.582 11.556 1.00 0.00 O ATOM 122 CB CYS A 9 5.524 11.895 8.502 1.00 0.00 C ATOM 123 SG CYS A 9 6.374 10.972 7.194 1.00 0.00 S ATOM 0 H CYS A 9 3.711 10.192 8.473 1.00 0.00 H new ATOM 0 HA CYS A 9 6.033 10.504 10.105 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.609 12.323 8.092 1.00 0.00 H new ATOM 0 HB3 CYS A 9 6.155 12.728 8.812 1.00 0.00 H new ATOM 0 HG CYS A 9 5.860 11.281 6.041 1.00 0.00 H new ATOM 128 N SER A 10 3.383 12.216 10.911 1.00 0.00 N ATOM 129 CA SER A 10 2.661 13.244 11.724 1.00 0.00 C ATOM 130 C SER A 10 2.897 14.683 11.180 1.00 0.00 C ATOM 131 O SER A 10 2.411 15.661 11.750 1.00 0.00 O ATOM 132 CB SER A 10 2.924 13.145 13.260 1.00 0.00 C ATOM 133 OG SER A 10 4.244 13.523 13.631 1.00 0.00 O ATOM 0 H SER A 10 2.739 11.645 10.363 1.00 0.00 H new ATOM 0 HA SER A 10 1.602 13.014 11.604 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.211 13.780 13.785 1.00 0.00 H new ATOM 0 HB3 SER A 10 2.741 12.122 13.588 1.00 0.00 H new ATOM 0 HG SER A 10 4.891 13.026 13.088 1.00 0.00 H new ATOM 139 N ARG A 11 3.644 14.781 10.060 1.00 0.00 N ATOM 140 CA ARG A 11 3.902 16.043 9.340 1.00 0.00 C ATOM 141 C ARG A 11 2.996 16.136 8.110 1.00 0.00 C ATOM 142 O ARG A 11 2.435 15.130 7.671 1.00 0.00 O ATOM 143 CB ARG A 11 5.402 16.115 8.928 1.00 0.00 C ATOM 144 CG ARG A 11 6.395 15.909 10.097 1.00 0.00 C ATOM 145 CD ARG A 11 6.258 16.964 11.210 1.00 0.00 C ATOM 146 NE ARG A 11 6.678 18.303 10.771 1.00 0.00 N ATOM 147 CZ ARG A 11 6.541 19.429 11.485 1.00 0.00 C ATOM 148 NH1 ARG A 11 5.864 19.451 12.625 1.00 0.00 N1+ ATOM 149 NH2 ARG A 11 7.057 20.552 11.033 1.00 0.00 N ATOM 0 H ARG A 11 4.090 13.973 9.626 1.00 0.00 H new ATOM 0 HA ARG A 11 3.681 16.886 9.994 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.594 15.359 8.166 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.595 17.085 8.470 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.240 14.918 10.525 1.00 0.00 H new ATOM 0 HG3 ARG A 11 7.413 15.933 9.708 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.221 17.003 11.544 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.858 16.662 12.069 1.00 0.00 H new ATOM 0 HE ARG A 11 7.108 18.381 9.849 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.432 18.597 12.978 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.775 20.322 13.149 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.558 20.562 10.144 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.956 21.413 11.571 1.00 0.00 H new ATOM 163 N THR A 12 2.897 17.339 7.544 1.00 0.00 N ATOM 164 CA THR A 12 2.001 17.643 6.412 1.00 0.00 C ATOM 165 C THR A 12 2.824 18.128 5.208 1.00 0.00 C ATOM 166 O THR A 12 3.935 18.652 5.373 1.00 0.00 O ATOM 167 CB THR A 12 0.923 18.720 6.815 1.00 0.00 C ATOM 168 OG1 THR A 12 -0.079 18.846 5.787 1.00 0.00 O ATOM 169 CG2 THR A 12 1.543 20.106 7.087 1.00 0.00 C ATOM 0 H THR A 12 3.440 18.144 7.857 1.00 0.00 H new ATOM 0 HA THR A 12 1.473 16.730 6.136 1.00 0.00 H new ATOM 0 HB THR A 12 0.467 18.367 7.740 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.307 19.298 5.008 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.756 20.809 7.360 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.261 20.029 7.904 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.050 20.460 6.190 1.00 0.00 H new ATOM 177 N PHE A 13 2.283 17.927 4.004 1.00 0.00 N ATOM 178 CA PHE A 13 2.847 18.493 2.763 1.00 0.00 C ATOM 179 C PHE A 13 2.248 19.906 2.575 1.00 0.00 C ATOM 180 O PHE A 13 1.220 20.230 3.196 1.00 0.00 O ATOM 181 CB PHE A 13 2.511 17.564 1.552 1.00 0.00 C ATOM 182 CG PHE A 13 3.389 17.758 0.304 1.00 0.00 C ATOM 183 CD1 PHE A 13 4.614 17.096 0.183 1.00 0.00 C ATOM 184 CD2 PHE A 13 2.992 18.585 -0.748 1.00 0.00 C ATOM 185 CE1 PHE A 13 5.407 17.262 -0.940 1.00 0.00 C ATOM 186 CE2 PHE A 13 3.785 18.749 -1.867 1.00 0.00 C ATOM 187 CZ PHE A 13 4.990 18.087 -1.965 1.00 0.00 C ATOM 0 H PHE A 13 1.442 17.369 3.855 1.00 0.00 H new ATOM 0 HA PHE A 13 3.933 18.564 2.824 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.597 16.527 1.877 1.00 0.00 H new ATOM 0 HB3 PHE A 13 1.470 17.725 1.271 1.00 0.00 H new ATOM 0 HD1 PHE A 13 4.947 16.445 0.978 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.048 19.106 -0.686 1.00 0.00 H new ATOM 0 HE1 PHE A 13 6.353 16.745 -1.014 1.00 0.00 H new ATOM 0 HE2 PHE A 13 3.460 19.398 -2.667 1.00 0.00 H new ATOM 0 HZ PHE A 13 5.607 18.214 -2.842 1.00 0.00 H new ATOM 197 N PHE A 14 2.878 20.744 1.733 1.00 0.00 N ATOM 198 CA PHE A 14 2.397 22.116 1.454 1.00 0.00 C ATOM 199 C PHE A 14 1.014 22.079 0.757 1.00 0.00 C ATOM 200 O PHE A 14 0.185 22.970 0.943 1.00 0.00 O ATOM 201 CB PHE A 14 3.441 22.866 0.583 1.00 0.00 C ATOM 202 CG PHE A 14 3.116 24.337 0.318 1.00 0.00 C ATOM 203 CD1 PHE A 14 3.284 25.293 1.320 1.00 0.00 C ATOM 204 CD2 PHE A 14 2.632 24.761 -0.922 1.00 0.00 C ATOM 205 CE1 PHE A 14 2.979 26.622 1.091 1.00 0.00 C ATOM 206 CE2 PHE A 14 2.330 26.091 -1.149 1.00 0.00 C ATOM 207 CZ PHE A 14 2.503 27.020 -0.140 1.00 0.00 C ATOM 0 H PHE A 14 3.729 20.496 1.228 1.00 0.00 H new ATOM 0 HA PHE A 14 2.277 22.652 2.396 1.00 0.00 H new ATOM 0 HB2 PHE A 14 4.413 22.806 1.073 1.00 0.00 H new ATOM 0 HB3 PHE A 14 3.533 22.351 -0.373 1.00 0.00 H new ATOM 0 HD1 PHE A 14 3.657 24.991 2.287 1.00 0.00 H new ATOM 0 HD2 PHE A 14 2.492 24.040 -1.714 1.00 0.00 H new ATOM 0 HE1 PHE A 14 3.114 27.349 1.878 1.00 0.00 H new ATOM 0 HE2 PHE A 14 1.959 26.404 -2.114 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.265 28.059 -0.316 1.00 0.00 H new ATOM 217 N SER A 15 0.791 21.016 -0.023 1.00 0.00 N ATOM 218 CA SER A 15 -0.455 20.770 -0.770 1.00 0.00 C ATOM 219 C SER A 15 -0.993 19.370 -0.408 1.00 0.00 C ATOM 220 O SER A 15 -0.242 18.528 0.099 1.00 0.00 O ATOM 221 CB SER A 15 -0.167 20.897 -2.280 1.00 0.00 C ATOM 222 OG SER A 15 -1.361 20.892 -3.041 1.00 0.00 O ATOM 0 H SER A 15 1.487 20.283 -0.158 1.00 0.00 H new ATOM 0 HA SER A 15 -1.217 21.503 -0.506 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.382 21.819 -2.470 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.472 20.074 -2.600 1.00 0.00 H new ATOM 0 HG SER A 15 -1.143 20.976 -3.993 1.00 0.00 H new ATOM 228 N GLU A 16 -2.276 19.106 -0.710 1.00 0.00 N ATOM 229 CA GLU A 16 -2.975 17.900 -0.214 1.00 0.00 C ATOM 230 C GLU A 16 -2.796 16.700 -1.168 1.00 0.00 C ATOM 231 O GLU A 16 -2.762 15.558 -0.717 1.00 0.00 O ATOM 232 CB GLU A 16 -4.471 18.200 0.045 1.00 0.00 C ATOM 233 CG GLU A 16 -5.299 18.626 -1.180 1.00 0.00 C ATOM 234 CD GLU A 16 -6.755 18.947 -0.814 1.00 0.00 C ATOM 235 OE1 GLU A 16 -7.597 18.033 -0.824 1.00 0.00 O ATOM 236 OE2 GLU A 16 -7.051 20.106 -0.473 1.00 0.00 O1- ATOM 0 H GLU A 16 -2.853 19.710 -1.295 1.00 0.00 H new ATOM 0 HA GLU A 16 -2.518 17.620 0.735 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -4.930 17.310 0.476 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -4.538 18.988 0.795 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.840 19.502 -1.639 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -5.280 17.829 -1.924 1.00 0.00 H new ATOM 243 N ASN A 17 -2.652 16.969 -2.485 1.00 0.00 N ATOM 244 CA ASN A 17 -2.449 15.909 -3.511 1.00 0.00 C ATOM 245 C ASN A 17 -1.012 15.387 -3.420 1.00 0.00 C ATOM 246 O ASN A 17 -0.763 14.180 -3.520 1.00 0.00 O ATOM 247 CB ASN A 17 -2.746 16.446 -4.948 1.00 0.00 C ATOM 248 CG ASN A 17 -4.238 16.645 -5.240 1.00 0.00 C ATOM 249 OD1 ASN A 17 -5.045 16.856 -4.337 1.00 0.00 O ATOM 250 ND2 ASN A 17 -4.618 16.572 -6.511 1.00 0.00 N ATOM 0 H ASN A 17 -2.672 17.914 -2.868 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.146 15.094 -3.316 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.229 17.396 -5.084 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.332 15.750 -5.678 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.601 16.692 -6.757 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.927 16.396 -7.241 1.00 0.00 H new ATOM 257 N GLY A 18 -0.082 16.344 -3.251 1.00 0.00 N ATOM 258 CA GLY A 18 1.329 16.057 -2.988 1.00 0.00 C ATOM 259 C GLY A 18 1.522 15.120 -1.795 1.00 0.00 C ATOM 260 O GLY A 18 2.364 14.215 -1.835 1.00 0.00 O ATOM 0 H GLY A 18 -0.295 17.341 -3.294 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.777 15.608 -3.875 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.858 16.992 -2.802 1.00 0.00 H new ATOM 264 N LEU A 19 0.709 15.337 -0.743 1.00 0.00 N ATOM 265 CA LEU A 19 0.674 14.467 0.443 1.00 0.00 C ATOM 266 C LEU A 19 0.154 13.069 0.080 1.00 0.00 C ATOM 267 O LEU A 19 0.714 12.087 0.518 1.00 0.00 O ATOM 268 CB LEU A 19 -0.206 15.096 1.564 1.00 0.00 C ATOM 269 CG LEU A 19 -0.054 14.513 3.020 1.00 0.00 C ATOM 270 CD1 LEU A 19 -0.750 13.141 3.221 1.00 0.00 C ATOM 271 CD2 LEU A 19 1.433 14.473 3.445 1.00 0.00 C ATOM 0 H LEU A 19 0.059 16.121 -0.694 1.00 0.00 H new ATOM 0 HA LEU A 19 1.693 14.369 0.817 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.012 16.163 1.604 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.250 14.995 1.268 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.583 15.200 3.681 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.602 12.805 4.247 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.817 13.242 3.023 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.321 12.411 2.534 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.512 14.067 4.453 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.992 13.841 2.754 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.844 15.482 3.427 1.00 0.00 H new ATOM 283 N ARG A 20 -0.953 13.021 -0.669 1.00 0.00 N ATOM 284 CA ARG A 20 -1.618 11.756 -1.070 1.00 0.00 C ATOM 285 C ARG A 20 -0.655 10.796 -1.795 1.00 0.00 C ATOM 286 O ARG A 20 -0.656 9.587 -1.533 1.00 0.00 O ATOM 287 CB ARG A 20 -2.858 12.074 -1.946 1.00 0.00 C ATOM 288 CG ARG A 20 -4.031 12.686 -1.155 1.00 0.00 C ATOM 289 CD ARG A 20 -4.702 11.661 -0.226 1.00 0.00 C ATOM 290 NE ARG A 20 -5.769 12.257 0.596 1.00 0.00 N ATOM 291 CZ ARG A 20 -7.022 12.511 0.187 1.00 0.00 C ATOM 292 NH1 ARG A 20 -7.387 12.336 -1.085 1.00 0.00 N1+ ATOM 293 NH2 ARG A 20 -7.912 12.942 1.060 1.00 0.00 N ATOM 0 H ARG A 20 -1.422 13.856 -1.020 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.942 11.242 -0.165 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.566 12.763 -2.738 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.196 11.157 -2.430 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.669 13.527 -0.564 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.770 13.081 -1.852 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.119 10.851 -0.825 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -3.949 11.220 0.427 1.00 0.00 H new ATOM 0 HE ARG A 20 -5.536 12.498 1.559 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -6.708 12.003 -1.769 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.345 12.536 -1.373 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -7.645 13.079 2.035 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.867 13.138 0.760 1.00 0.00 H new ATOM 307 N GLU A 21 0.169 11.349 -2.686 1.00 0.00 N ATOM 308 CA GLU A 21 1.208 10.589 -3.391 1.00 0.00 C ATOM 309 C GLU A 21 2.316 10.140 -2.398 1.00 0.00 C ATOM 310 O GLU A 21 2.809 9.006 -2.463 1.00 0.00 O ATOM 311 CB GLU A 21 1.788 11.447 -4.540 1.00 0.00 C ATOM 312 CG GLU A 21 2.625 10.660 -5.562 1.00 0.00 C ATOM 313 CD GLU A 21 3.177 11.550 -6.685 1.00 0.00 C ATOM 314 OE1 GLU A 21 2.441 11.824 -7.663 1.00 0.00 O ATOM 315 OE2 GLU A 21 4.337 12.002 -6.584 1.00 0.00 O1- ATOM 0 H GLU A 21 0.137 12.336 -2.941 1.00 0.00 H new ATOM 0 HA GLU A 21 0.771 9.689 -3.824 1.00 0.00 H new ATOM 0 HB2 GLU A 21 0.966 11.936 -5.062 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.407 12.235 -4.111 1.00 0.00 H new ATOM 0 HG2 GLU A 21 3.454 10.173 -5.049 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.012 9.871 -5.997 1.00 0.00 H new ATOM 322 N HIS A 22 2.662 11.052 -1.464 1.00 0.00 N ATOM 323 CA HIS A 22 3.605 10.784 -0.350 1.00 0.00 C ATOM 324 C HIS A 22 3.040 9.714 0.629 1.00 0.00 C ATOM 325 O HIS A 22 3.795 9.008 1.299 1.00 0.00 O ATOM 326 CB HIS A 22 3.951 12.115 0.397 1.00 0.00 C ATOM 327 CG HIS A 22 4.721 11.925 1.677 1.00 0.00 C ATOM 328 ND1 HIS A 22 6.069 11.681 1.732 1.00 0.00 N ATOM 329 CD2 HIS A 22 4.271 11.823 2.948 1.00 0.00 C ATOM 330 CE1 HIS A 22 6.382 11.428 3.009 1.00 0.00 C ATOM 331 NE2 HIS A 22 5.315 11.485 3.795 1.00 0.00 N ATOM 0 H HIS A 22 2.293 12.003 -1.460 1.00 0.00 H new ATOM 0 HA HIS A 22 4.525 10.377 -0.771 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.530 12.753 -0.271 1.00 0.00 H new ATOM 0 HB3 HIS A 22 3.025 12.645 0.619 1.00 0.00 H new ATOM 0 HD1 HIS A 22 6.716 11.690 0.943 1.00 0.00 H new ATOM 0 HD2 HIS A 22 3.249 11.982 3.258 1.00 0.00 H new ATOM 0 HE1 HIS A 22 7.380 11.205 3.356 1.00 0.00 H new ATOM 339 N LEU A 23 1.708 9.603 0.705 1.00 0.00 N ATOM 340 CA LEU A 23 1.014 8.679 1.620 1.00 0.00 C ATOM 341 C LEU A 23 1.218 7.230 1.110 1.00 0.00 C ATOM 342 O LEU A 23 1.276 6.275 1.899 1.00 0.00 O ATOM 343 CB LEU A 23 -0.492 9.102 1.686 1.00 0.00 C ATOM 344 CG LEU A 23 -1.318 8.715 2.956 1.00 0.00 C ATOM 345 CD1 LEU A 23 -2.664 9.473 2.973 1.00 0.00 C ATOM 346 CD2 LEU A 23 -1.553 7.193 3.076 1.00 0.00 C ATOM 0 H LEU A 23 1.073 10.156 0.129 1.00 0.00 H new ATOM 0 HA LEU A 23 1.415 8.721 2.633 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.538 10.186 1.578 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.995 8.674 0.819 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.725 9.011 3.822 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.228 9.193 3.863 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.477 10.547 2.985 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.238 9.215 2.083 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -2.131 6.984 3.976 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.101 6.839 2.202 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.593 6.680 3.134 1.00 0.00 H new ATOM 358 N GLN A 24 1.404 7.103 -0.220 1.00 0.00 N ATOM 359 CA GLN A 24 1.595 5.826 -0.900 1.00 0.00 C ATOM 360 C GLN A 24 3.032 5.311 -0.726 1.00 0.00 C ATOM 361 O GLN A 24 3.258 4.117 -0.758 1.00 0.00 O ATOM 362 CB GLN A 24 1.260 5.997 -2.394 1.00 0.00 C ATOM 363 CG GLN A 24 -0.203 6.375 -2.651 1.00 0.00 C ATOM 364 CD GLN A 24 -1.178 5.281 -2.217 1.00 0.00 C ATOM 365 OE1 GLN A 24 -1.656 5.266 -1.081 1.00 0.00 O ATOM 366 NE2 GLN A 24 -1.460 4.348 -3.111 1.00 0.00 N ATOM 0 H GLN A 24 1.424 7.903 -0.852 1.00 0.00 H new ATOM 0 HA GLN A 24 0.928 5.087 -0.456 1.00 0.00 H new ATOM 0 HB2 GLN A 24 1.906 6.766 -2.818 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.485 5.068 -2.918 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.435 7.296 -2.117 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -0.341 6.579 -3.713 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -1.046 4.392 -4.042 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -2.091 3.584 -2.869 1.00 0.00 H new ATOM 375 N THR A 25 3.992 6.235 -0.541 1.00 0.00 N ATOM 376 CA THR A 25 5.432 5.907 -0.430 1.00 0.00 C ATOM 377 C THR A 25 5.771 5.071 0.835 1.00 0.00 C ATOM 378 O THR A 25 6.867 4.507 0.936 1.00 0.00 O ATOM 379 CB THR A 25 6.318 7.197 -0.467 1.00 0.00 C ATOM 380 OG1 THR A 25 6.128 7.974 0.722 1.00 0.00 O ATOM 381 CG2 THR A 25 6.009 8.072 -1.696 1.00 0.00 C ATOM 0 H THR A 25 3.795 7.233 -0.464 1.00 0.00 H new ATOM 0 HA THR A 25 5.661 5.290 -1.299 1.00 0.00 H new ATOM 0 HB THR A 25 7.355 6.867 -0.531 1.00 0.00 H new ATOM 0 HG1 THR A 25 5.170 8.115 0.871 1.00 0.00 H new ATOM 0 HG21 THR A 25 6.646 8.956 -1.682 1.00 0.00 H new ATOM 0 HG22 THR A 25 6.199 7.502 -2.605 1.00 0.00 H new ATOM 0 HG23 THR A 25 4.963 8.378 -1.671 1.00 0.00 H new ATOM 389 N HIS A 26 4.812 4.965 1.775 1.00 0.00 N ATOM 390 CA HIS A 26 4.985 4.182 3.022 1.00 0.00 C ATOM 391 C HIS A 26 4.495 2.736 2.838 1.00 0.00 C ATOM 392 O HIS A 26 4.935 1.833 3.551 1.00 0.00 O ATOM 393 CB HIS A 26 4.223 4.848 4.191 1.00 0.00 C ATOM 394 CG HIS A 26 4.836 6.131 4.659 1.00 0.00 C ATOM 395 ND1 HIS A 26 5.885 6.180 5.551 1.00 0.00 N ATOM 396 CD2 HIS A 26 4.538 7.418 4.358 1.00 0.00 C ATOM 397 CE1 HIS A 26 6.177 7.464 5.765 1.00 0.00 C ATOM 398 NE2 HIS A 26 5.387 8.261 5.066 1.00 0.00 N ATOM 0 H HIS A 26 3.900 5.415 1.696 1.00 0.00 H new ATOM 0 HA HIS A 26 6.049 4.161 3.257 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.196 5.039 3.881 1.00 0.00 H new ATOM 0 HB3 HIS A 26 4.179 4.151 5.028 1.00 0.00 H new ATOM 0 HD2 HIS A 26 3.764 7.738 3.676 1.00 0.00 H new ATOM 0 HE1 HIS A 26 6.959 7.809 6.425 1.00 0.00 H new ATOM 0 HE2 HIS A 26 5.398 9.281 5.050 1.00 0.00 H new ATOM 501 N TYR A 33 14.839 -0.250 7.849 1.00 0.00 N ATOM 502 CA TYR A 33 16.056 0.043 8.620 1.00 0.00 C ATOM 503 C TYR A 33 16.517 -1.213 9.405 1.00 0.00 C ATOM 504 O TYR A 33 15.704 -1.901 10.043 1.00 0.00 O ATOM 505 CB TYR A 33 15.803 1.247 9.586 1.00 0.00 C ATOM 506 CG TYR A 33 17.021 2.178 9.796 1.00 0.00 C ATOM 507 CD1 TYR A 33 18.191 1.716 10.403 1.00 0.00 C ATOM 508 CD2 TYR A 33 16.997 3.518 9.387 1.00 0.00 C ATOM 509 CE1 TYR A 33 19.282 2.538 10.591 1.00 0.00 C ATOM 510 CE2 TYR A 33 18.089 4.343 9.575 1.00 0.00 C ATOM 511 CZ TYR A 33 19.226 3.849 10.182 1.00 0.00 C ATOM 512 OH TYR A 33 20.314 4.667 10.379 1.00 0.00 O ATOM 0 HA TYR A 33 16.853 0.319 7.930 1.00 0.00 H new ATOM 0 HB2 TYR A 33 14.974 1.839 9.197 1.00 0.00 H new ATOM 0 HB3 TYR A 33 15.490 0.858 10.555 1.00 0.00 H new ATOM 0 HD1 TYR A 33 18.242 0.689 10.733 1.00 0.00 H new ATOM 0 HD2 TYR A 33 16.109 3.913 8.916 1.00 0.00 H new ATOM 0 HE1 TYR A 33 20.177 2.153 11.058 1.00 0.00 H new ATOM 0 HE2 TYR A 33 18.053 5.372 9.248 1.00 0.00 H new ATOM 0 HH TYR A 33 20.117 5.563 10.034 1.00 0.00 H new ATOM 522 N MET A 34 17.827 -1.486 9.318 1.00 0.00 N ATOM 523 CA MET A 34 18.535 -2.494 10.123 1.00 0.00 C ATOM 524 C MET A 34 19.371 -1.739 11.168 1.00 0.00 C ATOM 525 O MET A 34 20.069 -0.781 10.814 1.00 0.00 O ATOM 526 CB MET A 34 19.463 -3.361 9.219 1.00 0.00 C ATOM 527 CG MET A 34 20.427 -4.293 9.979 1.00 0.00 C ATOM 528 SD MET A 34 21.651 -5.059 8.891 1.00 0.00 S ATOM 529 CE MET A 34 22.802 -5.750 10.084 1.00 0.00 C ATOM 0 H MET A 34 18.442 -0.998 8.667 1.00 0.00 H new ATOM 0 HA MET A 34 17.824 -3.164 10.606 1.00 0.00 H new ATOM 0 HB2 MET A 34 18.841 -3.966 8.560 1.00 0.00 H new ATOM 0 HB3 MET A 34 20.049 -2.697 8.583 1.00 0.00 H new ATOM 0 HG2 MET A 34 20.940 -3.725 10.755 1.00 0.00 H new ATOM 0 HG3 MET A 34 19.854 -5.072 10.481 1.00 0.00 H new ATOM 0 HE1 MET A 34 23.583 -6.300 9.559 1.00 0.00 H new ATOM 0 HE2 MET A 34 23.252 -4.944 10.664 1.00 0.00 H new ATOM 0 HE3 MET A 34 22.270 -6.426 10.754 1.00 0.00 H new ATOM 539 N CYS A 35 19.301 -2.178 12.436 1.00 0.00 N ATOM 540 CA CYS A 35 19.986 -1.506 13.559 1.00 0.00 C ATOM 541 C CYS A 35 21.521 -1.478 13.340 1.00 0.00 C ATOM 542 O CYS A 35 22.121 -2.540 13.185 1.00 0.00 O ATOM 543 CB CYS A 35 19.676 -2.237 14.872 1.00 0.00 C ATOM 544 SG CYS A 35 20.256 -1.380 16.367 1.00 0.00 S ATOM 0 H CYS A 35 18.771 -3.004 12.713 1.00 0.00 H new ATOM 0 HA CYS A 35 19.622 -0.480 13.610 1.00 0.00 H new ATOM 0 HB2 CYS A 35 18.598 -2.382 14.947 1.00 0.00 H new ATOM 0 HB3 CYS A 35 20.129 -3.228 14.837 1.00 0.00 H new ATOM 0 HG CYS A 35 19.399 -1.557 17.328 1.00 0.00 H new ATOM 549 N PRO A 36 22.174 -0.274 13.298 1.00 0.00 N ATOM 550 CA PRO A 36 23.650 -0.165 13.143 1.00 0.00 C ATOM 551 C PRO A 36 24.447 -0.899 14.254 1.00 0.00 C ATOM 552 O PRO A 36 25.494 -1.493 13.980 1.00 0.00 O ATOM 553 CB PRO A 36 23.910 1.371 13.173 1.00 0.00 C ATOM 554 CG PRO A 36 22.607 1.964 12.729 1.00 0.00 C ATOM 555 CD PRO A 36 21.540 1.075 13.328 1.00 0.00 C ATOM 0 HA PRO A 36 23.990 -0.645 12.226 1.00 0.00 H new ATOM 0 HB2 PRO A 36 24.184 1.711 14.172 1.00 0.00 H new ATOM 0 HB3 PRO A 36 24.725 1.652 12.506 1.00 0.00 H new ATOM 0 HG2 PRO A 36 22.504 2.992 13.077 1.00 0.00 H new ATOM 0 HG3 PRO A 36 22.535 1.987 11.642 1.00 0.00 H new ATOM 0 HD2 PRO A 36 21.284 1.379 14.343 1.00 0.00 H new ATOM 0 HD3 PRO A 36 20.619 1.101 12.746 1.00 0.00 H new ATOM 563 N ILE A 37 23.926 -0.879 15.502 1.00 0.00 N ATOM 564 CA ILE A 37 24.655 -1.394 16.673 1.00 0.00 C ATOM 565 C ILE A 37 24.415 -2.913 16.917 1.00 0.00 C ATOM 566 O ILE A 37 25.382 -3.668 17.027 1.00 0.00 O ATOM 567 CB ILE A 37 24.236 -0.580 17.950 1.00 0.00 C ATOM 568 CG1 ILE A 37 24.317 0.963 17.683 1.00 0.00 C ATOM 569 CG2 ILE A 37 25.110 -0.966 19.159 1.00 0.00 C ATOM 570 CD1 ILE A 37 23.828 1.832 18.825 1.00 0.00 C ATOM 0 H ILE A 37 23.000 -0.510 15.719 1.00 0.00 H new ATOM 0 HA ILE A 37 25.719 -1.269 16.471 1.00 0.00 H new ATOM 0 HB ILE A 37 23.201 -0.832 18.182 1.00 0.00 H new ATOM 0 HG12 ILE A 37 25.352 1.226 17.462 1.00 0.00 H new ATOM 0 HG13 ILE A 37 23.733 1.195 16.793 1.00 0.00 H new ATOM 0 HG21 ILE A 37 24.801 -0.389 20.031 1.00 0.00 H new ATOM 0 HG22 ILE A 37 24.993 -2.029 19.368 1.00 0.00 H new ATOM 0 HG23 ILE A 37 26.155 -0.753 18.935 1.00 0.00 H new ATOM 0 HD11 ILE A 37 23.922 2.882 18.549 1.00 0.00 H new ATOM 0 HD12 ILE A 37 22.783 1.604 19.034 1.00 0.00 H new ATOM 0 HD13 ILE A 37 24.427 1.635 19.714 1.00 0.00 H new ATOM 582 N CYS A 38 23.137 -3.361 17.008 1.00 0.00 N ATOM 583 CA CYS A 38 22.827 -4.786 17.322 1.00 0.00 C ATOM 584 C CYS A 38 22.082 -5.518 16.187 1.00 0.00 C ATOM 585 O CYS A 38 21.780 -6.704 16.315 1.00 0.00 O ATOM 586 CB CYS A 38 22.024 -4.867 18.635 1.00 0.00 C ATOM 587 SG CYS A 38 20.244 -4.538 18.479 1.00 0.00 S ATOM 0 H CYS A 38 22.316 -2.771 16.872 1.00 0.00 H new ATOM 0 HA CYS A 38 23.782 -5.299 17.435 1.00 0.00 H new ATOM 0 HB2 CYS A 38 22.157 -5.861 19.062 1.00 0.00 H new ATOM 0 HB3 CYS A 38 22.447 -4.156 19.345 1.00 0.00 H new ATOM 0 HG CYS A 38 20.062 -3.464 17.769 1.00 0.00 H new ATOM 592 N GLY A 39 21.789 -4.805 15.090 1.00 0.00 N ATOM 593 CA GLY A 39 21.270 -5.399 13.852 1.00 0.00 C ATOM 594 C GLY A 39 19.876 -6.008 13.913 1.00 0.00 C ATOM 595 O GLY A 39 19.588 -6.955 13.189 1.00 0.00 O ATOM 0 H GLY A 39 21.907 -3.793 15.038 1.00 0.00 H new ATOM 0 HA2 GLY A 39 21.271 -4.629 13.080 1.00 0.00 H new ATOM 0 HA3 GLY A 39 21.965 -6.174 13.530 1.00 0.00 H new ATOM 599 N GLU A 40 19.017 -5.481 14.787 1.00 0.00 N ATOM 600 CA GLU A 40 17.575 -5.747 14.736 1.00 0.00 C ATOM 601 C GLU A 40 16.960 -5.103 13.472 1.00 0.00 C ATOM 602 O GLU A 40 16.974 -3.871 13.330 1.00 0.00 O ATOM 603 CB GLU A 40 16.901 -5.186 16.009 1.00 0.00 C ATOM 604 CG GLU A 40 17.444 -5.743 17.335 1.00 0.00 C ATOM 605 CD GLU A 40 17.309 -7.267 17.463 1.00 0.00 C ATOM 606 OE1 GLU A 40 16.185 -7.753 17.719 1.00 0.00 O ATOM 607 OE2 GLU A 40 18.320 -7.983 17.305 1.00 0.00 O1- ATOM 0 H GLU A 40 19.297 -4.861 15.547 1.00 0.00 H new ATOM 0 HA GLU A 40 17.408 -6.823 14.690 1.00 0.00 H new ATOM 0 HB2 GLU A 40 17.016 -4.102 16.014 1.00 0.00 H new ATOM 0 HB3 GLU A 40 15.832 -5.393 15.957 1.00 0.00 H new ATOM 0 HG2 GLU A 40 18.495 -5.471 17.431 1.00 0.00 H new ATOM 0 HG3 GLU A 40 16.915 -5.269 18.162 1.00 0.00 H new ATOM 614 N ARG A 41 16.482 -5.945 12.539 1.00 0.00 N ATOM 615 CA ARG A 41 15.759 -5.493 11.339 1.00 0.00 C ATOM 616 C ARG A 41 14.286 -5.265 11.709 1.00 0.00 C ATOM 617 O ARG A 41 13.642 -6.153 12.278 1.00 0.00 O ATOM 618 CB ARG A 41 15.834 -6.525 10.171 1.00 0.00 C ATOM 619 CG ARG A 41 17.233 -6.762 9.547 1.00 0.00 C ATOM 620 CD ARG A 41 18.151 -7.640 10.412 1.00 0.00 C ATOM 621 NE ARG A 41 19.416 -7.949 9.724 1.00 0.00 N ATOM 622 CZ ARG A 41 20.464 -8.595 10.261 1.00 0.00 C ATOM 623 NH1 ARG A 41 20.474 -8.962 11.540 1.00 0.00 N1+ ATOM 624 NH2 ARG A 41 21.521 -8.853 9.503 1.00 0.00 N ATOM 0 H ARG A 41 16.586 -6.958 12.596 1.00 0.00 H new ATOM 0 HA ARG A 41 16.230 -4.573 10.994 1.00 0.00 H new ATOM 0 HB2 ARG A 41 15.456 -7.480 10.535 1.00 0.00 H new ATOM 0 HB3 ARG A 41 15.159 -6.196 9.381 1.00 0.00 H new ATOM 0 HG2 ARG A 41 17.111 -7.230 8.570 1.00 0.00 H new ATOM 0 HG3 ARG A 41 17.716 -5.799 9.381 1.00 0.00 H new ATOM 0 HD2 ARG A 41 18.363 -7.130 11.352 1.00 0.00 H new ATOM 0 HD3 ARG A 41 17.637 -8.568 10.662 1.00 0.00 H new ATOM 0 HE ARG A 41 19.504 -7.646 8.754 1.00 0.00 H new ATOM 0 HH11 ARG A 41 19.673 -8.754 12.137 1.00 0.00 H new ATOM 0 HH12 ARG A 41 21.282 -9.452 11.924 1.00 0.00 H new ATOM 0 HH21 ARG A 41 21.531 -8.562 8.526 1.00 0.00 H new ATOM 0 HH22 ARG A 41 22.324 -9.343 9.897 1.00 0.00 H new ATOM 638 N PHE A 42 13.774 -4.073 11.398 1.00 0.00 N ATOM 639 CA PHE A 42 12.375 -3.685 11.657 1.00 0.00 C ATOM 640 C PHE A 42 11.652 -3.410 10.331 1.00 0.00 C ATOM 641 O PHE A 42 12.305 -3.038 9.360 1.00 0.00 O ATOM 642 CB PHE A 42 12.347 -2.446 12.592 1.00 0.00 C ATOM 643 CG PHE A 42 12.559 -2.809 14.056 1.00 0.00 C ATOM 644 CD1 PHE A 42 13.828 -2.860 14.610 1.00 0.00 C ATOM 645 CD2 PHE A 42 11.472 -3.124 14.872 1.00 0.00 C ATOM 646 CE1 PHE A 42 14.007 -3.213 15.928 1.00 0.00 C ATOM 647 CE2 PHE A 42 11.654 -3.471 16.190 1.00 0.00 C ATOM 648 CZ PHE A 42 12.921 -3.515 16.720 1.00 0.00 C ATOM 0 H PHE A 42 14.321 -3.336 10.953 1.00 0.00 H new ATOM 0 HA PHE A 42 11.850 -4.500 12.156 1.00 0.00 H new ATOM 0 HB2 PHE A 42 13.120 -1.743 12.281 1.00 0.00 H new ATOM 0 HB3 PHE A 42 11.390 -1.936 12.483 1.00 0.00 H new ATOM 0 HD1 PHE A 42 14.687 -2.620 14.000 1.00 0.00 H new ATOM 0 HD2 PHE A 42 10.473 -3.095 14.462 1.00 0.00 H new ATOM 0 HE1 PHE A 42 15.003 -3.253 16.343 1.00 0.00 H new ATOM 0 HE2 PHE A 42 10.801 -3.709 16.809 1.00 0.00 H new ATOM 0 HZ PHE A 42 13.065 -3.786 17.756 1.00 0.00 H new ATOM 658 N PRO A 43 10.283 -3.570 10.278 1.00 0.00 N ATOM 659 CA PRO A 43 9.497 -3.435 9.020 1.00 0.00 C ATOM 660 C PRO A 43 9.486 -2.000 8.459 1.00 0.00 C ATOM 661 O PRO A 43 9.097 -1.790 7.303 1.00 0.00 O ATOM 662 CB PRO A 43 8.073 -3.881 9.446 1.00 0.00 C ATOM 663 CG PRO A 43 8.010 -3.567 10.907 1.00 0.00 C ATOM 664 CD PRO A 43 9.388 -3.882 11.435 1.00 0.00 C ATOM 0 HA PRO A 43 9.923 -4.028 8.211 1.00 0.00 H new ATOM 0 HB2 PRO A 43 7.305 -3.344 8.890 1.00 0.00 H new ATOM 0 HB3 PRO A 43 7.917 -4.944 9.260 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.753 -2.521 11.075 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.249 -4.167 11.407 1.00 0.00 H new ATOM 0 HD2 PRO A 43 9.632 -3.275 12.307 1.00 0.00 H new ATOM 0 HD3 PRO A 43 9.473 -4.925 11.739 1.00 0.00 H new ATOM 672 N SER A 44 9.918 -1.027 9.281 1.00 0.00 N ATOM 673 CA SER A 44 9.912 0.391 8.912 1.00 0.00 C ATOM 674 C SER A 44 11.001 1.172 9.667 1.00 0.00 C ATOM 675 O SER A 44 11.606 0.676 10.627 1.00 0.00 O ATOM 676 CB SER A 44 8.515 0.992 9.195 1.00 0.00 C ATOM 677 OG SER A 44 8.102 0.742 10.538 1.00 0.00 O ATOM 0 H SER A 44 10.280 -1.206 10.218 1.00 0.00 H new ATOM 0 HA SER A 44 10.132 0.473 7.848 1.00 0.00 H new ATOM 0 HB2 SER A 44 8.536 2.067 9.013 1.00 0.00 H new ATOM 0 HB3 SER A 44 7.787 0.566 8.504 1.00 0.00 H new ATOM 0 HG SER A 44 7.217 1.135 10.687 1.00 0.00 H new ATOM 683 N LEU A 45 11.211 2.419 9.219 1.00 0.00 N ATOM 684 CA LEU A 45 12.141 3.387 9.831 1.00 0.00 C ATOM 685 C LEU A 45 11.398 4.188 10.920 1.00 0.00 C ATOM 686 O LEU A 45 11.593 5.397 11.080 1.00 0.00 O ATOM 687 CB LEU A 45 12.702 4.351 8.735 1.00 0.00 C ATOM 688 CG LEU A 45 13.587 3.725 7.599 1.00 0.00 C ATOM 689 CD1 LEU A 45 12.777 2.842 6.626 1.00 0.00 C ATOM 690 CD2 LEU A 45 14.359 4.823 6.838 1.00 0.00 C ATOM 0 H LEU A 45 10.729 2.794 8.402 1.00 0.00 H new ATOM 0 HA LEU A 45 12.977 2.855 10.286 1.00 0.00 H new ATOM 0 HB2 LEU A 45 11.856 4.852 8.264 1.00 0.00 H new ATOM 0 HB3 LEU A 45 13.291 5.120 9.234 1.00 0.00 H new ATOM 0 HG LEU A 45 14.306 3.067 8.088 1.00 0.00 H new ATOM 0 HD11 LEU A 45 13.442 2.437 5.863 1.00 0.00 H new ATOM 0 HD12 LEU A 45 12.315 2.023 7.177 1.00 0.00 H new ATOM 0 HD13 LEU A 45 12.001 3.442 6.150 1.00 0.00 H new ATOM 0 HD21 LEU A 45 14.965 4.366 6.056 1.00 0.00 H new ATOM 0 HD22 LEU A 45 13.652 5.520 6.388 1.00 0.00 H new ATOM 0 HD23 LEU A 45 15.006 5.360 7.532 1.00 0.00 H new ATOM 702 N LEU A 46 10.588 3.472 11.701 1.00 0.00 N ATOM 703 CA LEU A 46 9.613 4.044 12.642 1.00 0.00 C ATOM 704 C LEU A 46 9.697 3.206 13.917 1.00 0.00 C ATOM 705 O LEU A 46 9.896 3.711 15.021 1.00 0.00 O ATOM 706 CB LEU A 46 8.173 3.949 12.058 1.00 0.00 C ATOM 707 CG LEU A 46 7.936 4.580 10.653 1.00 0.00 C ATOM 708 CD1 LEU A 46 6.556 4.184 10.108 1.00 0.00 C ATOM 709 CD2 LEU A 46 8.113 6.116 10.680 1.00 0.00 C ATOM 0 H LEU A 46 10.589 2.452 11.700 1.00 0.00 H new ATOM 0 HA LEU A 46 9.831 5.095 12.832 1.00 0.00 H new ATOM 0 HB2 LEU A 46 7.897 2.896 12.007 1.00 0.00 H new ATOM 0 HB3 LEU A 46 7.490 4.424 12.762 1.00 0.00 H new ATOM 0 HG LEU A 46 8.694 4.184 9.977 1.00 0.00 H new ATOM 0 HD11 LEU A 46 6.410 4.634 9.126 1.00 0.00 H new ATOM 0 HD12 LEU A 46 6.496 3.099 10.022 1.00 0.00 H new ATOM 0 HD13 LEU A 46 5.781 4.537 10.788 1.00 0.00 H new ATOM 0 HD21 LEU A 46 7.940 6.520 9.682 1.00 0.00 H new ATOM 0 HD22 LEU A 46 7.398 6.552 11.377 1.00 0.00 H new ATOM 0 HD23 LEU A 46 9.126 6.360 10.999 1.00 0.00 H new ATOM 721 N THR A 47 9.545 1.896 13.692 1.00 0.00 N ATOM 722 CA THR A 47 9.742 0.853 14.687 1.00 0.00 C ATOM 723 C THR A 47 11.224 0.740 15.096 1.00 0.00 C ATOM 724 O THR A 47 11.527 0.461 16.264 1.00 0.00 O ATOM 725 CB THR A 47 9.204 -0.499 14.121 1.00 0.00 C ATOM 726 OG1 THR A 47 9.649 -0.668 12.756 1.00 0.00 O ATOM 727 CG2 THR A 47 7.671 -0.558 14.168 1.00 0.00 C ATOM 0 H THR A 47 9.273 1.528 12.781 1.00 0.00 H new ATOM 0 HA THR A 47 9.186 1.110 15.589 1.00 0.00 H new ATOM 0 HB THR A 47 9.596 -1.303 14.744 1.00 0.00 H new ATOM 0 HG1 THR A 47 8.992 -0.271 12.146 1.00 0.00 H new ATOM 0 HG21 THR A 47 7.331 -1.513 13.766 1.00 0.00 H new ATOM 0 HG22 THR A 47 7.335 -0.458 15.200 1.00 0.00 H new ATOM 0 HG23 THR A 47 7.257 0.255 13.571 1.00 0.00 H new ATOM 735 N LEU A 48 12.147 0.970 14.126 1.00 0.00 N ATOM 736 CA LEU A 48 13.593 1.070 14.417 1.00 0.00 C ATOM 737 C LEU A 48 13.855 2.323 15.277 1.00 0.00 C ATOM 738 O LEU A 48 14.720 2.295 16.147 1.00 0.00 O ATOM 739 CB LEU A 48 14.447 1.091 13.099 1.00 0.00 C ATOM 740 CG LEU A 48 16.012 0.837 13.215 1.00 0.00 C ATOM 741 CD1 LEU A 48 16.805 2.064 13.730 1.00 0.00 C ATOM 742 CD2 LEU A 48 16.321 -0.415 14.059 1.00 0.00 C ATOM 0 H LEU A 48 11.912 1.089 13.141 1.00 0.00 H new ATOM 0 HA LEU A 48 13.901 0.186 14.975 1.00 0.00 H new ATOM 0 HB2 LEU A 48 14.037 0.340 12.424 1.00 0.00 H new ATOM 0 HB3 LEU A 48 14.301 2.061 12.623 1.00 0.00 H new ATOM 0 HG LEU A 48 16.356 0.661 12.196 1.00 0.00 H new ATOM 0 HD11 LEU A 48 17.865 1.816 13.783 1.00 0.00 H new ATOM 0 HD12 LEU A 48 16.662 2.902 13.048 1.00 0.00 H new ATOM 0 HD13 LEU A 48 16.447 2.339 14.722 1.00 0.00 H new ATOM 0 HD21 LEU A 48 17.400 -0.558 14.117 1.00 0.00 H new ATOM 0 HD22 LEU A 48 15.918 -0.285 15.063 1.00 0.00 H new ATOM 0 HD23 LEU A 48 15.864 -1.289 13.595 1.00 0.00 H new ATOM 754 N THR A 49 13.097 3.407 15.032 1.00 0.00 N ATOM 755 CA THR A 49 13.230 4.668 15.784 1.00 0.00 C ATOM 756 C THR A 49 12.770 4.487 17.256 1.00 0.00 C ATOM 757 O THR A 49 13.386 5.029 18.190 1.00 0.00 O ATOM 758 CB THR A 49 12.425 5.811 15.090 1.00 0.00 C ATOM 759 OG1 THR A 49 12.797 5.889 13.706 1.00 0.00 O ATOM 760 CG2 THR A 49 12.657 7.174 15.764 1.00 0.00 C ATOM 0 H THR A 49 12.377 3.434 14.310 1.00 0.00 H new ATOM 0 HA THR A 49 14.283 4.948 15.792 1.00 0.00 H new ATOM 0 HB THR A 49 11.365 5.573 15.183 1.00 0.00 H new ATOM 0 HG1 THR A 49 12.035 5.630 13.147 1.00 0.00 H new ATOM 0 HG21 THR A 49 12.077 7.939 15.247 1.00 0.00 H new ATOM 0 HG22 THR A 49 12.343 7.123 16.806 1.00 0.00 H new ATOM 0 HG23 THR A 49 13.716 7.428 15.716 1.00 0.00 H new ATOM 768 N GLU A 50 11.690 3.702 17.442 1.00 0.00 N ATOM 769 CA GLU A 50 11.212 3.285 18.783 1.00 0.00 C ATOM 770 C GLU A 50 12.285 2.444 19.500 1.00 0.00 C ATOM 771 O GLU A 50 12.470 2.550 20.711 1.00 0.00 O ATOM 772 CB GLU A 50 9.899 2.460 18.685 1.00 0.00 C ATOM 773 CG GLU A 50 8.705 3.202 18.053 1.00 0.00 C ATOM 774 CD GLU A 50 7.411 2.368 18.035 1.00 0.00 C ATOM 775 OE1 GLU A 50 7.344 1.375 17.274 1.00 0.00 O1- ATOM 776 OE2 GLU A 50 6.461 2.693 18.779 1.00 0.00 O ATOM 0 H GLU A 50 11.125 3.339 16.674 1.00 0.00 H new ATOM 0 HA GLU A 50 11.014 4.192 19.354 1.00 0.00 H new ATOM 0 HB2 GLU A 50 10.097 1.560 18.103 1.00 0.00 H new ATOM 0 HB3 GLU A 50 9.616 2.136 19.687 1.00 0.00 H new ATOM 0 HG2 GLU A 50 8.527 4.125 18.604 1.00 0.00 H new ATOM 0 HG3 GLU A 50 8.961 3.485 17.032 1.00 0.00 H new ATOM 783 N HIS A 51 12.967 1.601 18.721 1.00 0.00 N ATOM 784 CA HIS A 51 13.997 0.677 19.212 1.00 0.00 C ATOM 785 C HIS A 51 15.288 1.403 19.653 1.00 0.00 C ATOM 786 O HIS A 51 15.773 1.180 20.751 1.00 0.00 O ATOM 787 CB HIS A 51 14.307 -0.358 18.105 1.00 0.00 C ATOM 788 CG HIS A 51 15.492 -1.242 18.381 1.00 0.00 C ATOM 789 ND1 HIS A 51 15.521 -2.183 19.374 1.00 0.00 N ATOM 790 CD2 HIS A 51 16.713 -1.288 17.783 1.00 0.00 C ATOM 791 CE1 HIS A 51 16.723 -2.754 19.357 1.00 0.00 C ATOM 792 NE2 HIS A 51 17.487 -2.249 18.410 1.00 0.00 N ATOM 0 H HIS A 51 12.818 1.539 17.714 1.00 0.00 H new ATOM 0 HA HIS A 51 13.609 0.178 20.100 1.00 0.00 H new ATOM 0 HB2 HIS A 51 13.429 -0.987 17.959 1.00 0.00 H new ATOM 0 HB3 HIS A 51 14.478 0.173 17.169 1.00 0.00 H new ATOM 0 HD1 HIS A 51 14.758 -2.407 20.013 1.00 0.00 H new ATOM 0 HD2 HIS A 51 17.028 -0.673 16.953 1.00 0.00 H new ATOM 0 HE1 HIS A 51 17.034 -3.535 20.036 1.00 0.00 H new ATOM 800 N LYS A 52 15.826 2.259 18.776 1.00 0.00 N ATOM 801 CA LYS A 52 17.188 2.836 18.903 1.00 0.00 C ATOM 802 C LYS A 52 17.420 3.609 20.223 1.00 0.00 C ATOM 803 O LYS A 52 18.550 3.671 20.718 1.00 0.00 O ATOM 804 CB LYS A 52 17.551 3.674 17.634 1.00 0.00 C ATOM 805 CG LYS A 52 16.610 4.857 17.269 1.00 0.00 C ATOM 806 CD LYS A 52 16.830 6.178 18.063 1.00 0.00 C ATOM 807 CE LYS A 52 18.169 6.885 17.765 1.00 0.00 C ATOM 808 NZ LYS A 52 19.351 6.151 18.299 1.00 0.00 N1+ ATOM 0 H LYS A 52 15.329 2.580 17.945 1.00 0.00 H new ATOM 0 HA LYS A 52 17.882 1.997 18.960 1.00 0.00 H new ATOM 0 HB2 LYS A 52 18.557 4.072 17.769 1.00 0.00 H new ATOM 0 HB3 LYS A 52 17.588 2.996 16.781 1.00 0.00 H new ATOM 0 HG2 LYS A 52 16.726 5.072 16.207 1.00 0.00 H new ATOM 0 HG3 LYS A 52 15.580 4.534 17.419 1.00 0.00 H new ATOM 0 HD2 LYS A 52 16.013 6.863 17.838 1.00 0.00 H new ATOM 0 HD3 LYS A 52 16.778 5.960 19.130 1.00 0.00 H new ATOM 0 HE2 LYS A 52 18.279 7.002 16.687 1.00 0.00 H new ATOM 0 HE3 LYS A 52 18.147 7.887 18.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 20.062 6.833 18.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 19.055 5.546 19.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 19.762 5.561 17.548 1.00 0.00 H new ATOM 822 N VAL A 53 16.347 4.211 20.757 1.00 0.00 N ATOM 823 CA VAL A 53 16.375 4.989 22.015 1.00 0.00 C ATOM 824 C VAL A 53 16.758 4.130 23.253 1.00 0.00 C ATOM 825 O VAL A 53 17.177 4.672 24.278 1.00 0.00 O ATOM 826 CB VAL A 53 14.999 5.700 22.263 1.00 0.00 C ATOM 827 CG1 VAL A 53 14.604 6.591 21.057 1.00 0.00 C ATOM 828 CG2 VAL A 53 13.888 4.681 22.601 1.00 0.00 C ATOM 0 H VAL A 53 15.423 4.174 20.327 1.00 0.00 H new ATOM 0 HA VAL A 53 17.155 5.740 21.890 1.00 0.00 H new ATOM 0 HB VAL A 53 15.116 6.351 23.130 1.00 0.00 H new ATOM 0 HG11 VAL A 53 13.646 7.071 21.258 1.00 0.00 H new ATOM 0 HG12 VAL A 53 15.367 7.354 20.903 1.00 0.00 H new ATOM 0 HG13 VAL A 53 14.521 5.975 20.161 1.00 0.00 H new ATOM 0 HG21 VAL A 53 12.949 5.208 22.767 1.00 0.00 H new ATOM 0 HG22 VAL A 53 13.771 3.982 21.773 1.00 0.00 H new ATOM 0 HG23 VAL A 53 14.160 4.132 23.503 1.00 0.00 H new ATOM 838 N THR A 54 16.594 2.795 23.144 1.00 0.00 N ATOM 839 CA THR A 54 16.950 1.848 24.227 1.00 0.00 C ATOM 840 C THR A 54 18.469 1.560 24.279 1.00 0.00 C ATOM 841 O THR A 54 18.931 0.845 25.172 1.00 0.00 O ATOM 842 CB THR A 54 16.174 0.496 24.109 1.00 0.00 C ATOM 843 OG1 THR A 54 16.540 -0.181 22.898 1.00 0.00 O ATOM 844 CG2 THR A 54 14.651 0.697 24.136 1.00 0.00 C ATOM 0 H THR A 54 16.215 2.344 22.311 1.00 0.00 H new ATOM 0 HA THR A 54 16.656 2.342 25.153 1.00 0.00 H new ATOM 0 HB THR A 54 16.450 -0.107 24.974 1.00 0.00 H new ATOM 0 HG1 THR A 54 16.071 0.227 22.141 1.00 0.00 H new ATOM 0 HG21 THR A 54 14.155 -0.270 24.051 1.00 0.00 H new ATOM 0 HG22 THR A 54 14.363 1.172 25.074 1.00 0.00 H new ATOM 0 HG23 THR A 54 14.353 1.332 23.302 1.00 0.00 H new ATOM 852 N HIS A 55 19.241 2.140 23.332 1.00 0.00 N ATOM 853 CA HIS A 55 20.702 1.995 23.275 1.00 0.00 C ATOM 854 C HIS A 55 21.308 3.209 24.007 1.00 0.00 C ATOM 855 O HIS A 55 21.689 3.087 25.190 1.00 0.00 O ATOM 856 CB HIS A 55 21.203 1.919 21.802 1.00 0.00 C ATOM 857 CG HIS A 55 21.043 0.575 21.147 1.00 0.00 C ATOM 858 ND1 HIS A 55 21.980 -0.428 21.251 1.00 0.00 N ATOM 859 CD2 HIS A 55 20.067 0.080 20.335 1.00 0.00 C ATOM 860 CE1 HIS A 55 21.567 -1.465 20.524 1.00 0.00 C ATOM 861 NE2 HIS A 55 20.417 -1.214 19.944 1.00 0.00 N ATOM 862 OXT HIS A 55 21.338 4.308 23.418 1.00 0.00 O ATOM 0 H HIS A 55 18.861 2.723 22.586 1.00 0.00 H new ATOM 0 HA HIS A 55 21.012 1.066 23.754 1.00 0.00 H new ATOM 0 HB2 HIS A 55 20.665 2.661 21.212 1.00 0.00 H new ATOM 0 HB3 HIS A 55 22.257 2.196 21.777 1.00 0.00 H new ATOM 0 HD2 HIS A 55 19.169 0.603 20.042 1.00 0.00 H new ATOM 0 HE1 HIS A 55 22.109 -2.394 20.425 1.00 0.00 H new ATOM 0 HE2 HIS A 55 19.888 -1.836 19.333 1.00 0.00 H new