USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 333 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 36 CYS SG : rot -109:sc= -0.195 USER MOD Set 1.2: A 38 HIS : no HE2:sc= -0.276 K(o=0.28,f=-0.61) USER MOD Set 1.3: A 55 CYS SG : rot 94:sc= 0.369 USER MOD Set 1.4: A 58 CYS SG : rot 53:sc= 0.379 USER MOD Set 2.1: A 17 CYS SG : rot 172:sc= -0.74 USER MOD Set 2.2: A 20 CYS SG : rot -49:sc= -2.5 USER MOD Set 2.3: A 41 HIS : no HD1:sc= -1.54 K(o=-6,f=-7) USER MOD Set 2.4: A 44 CYS SG : rot 12:sc= -1.22 USER MOD Single : A 16 ASN :FLIP amide:sc= 0.665 F(o=-0.05,f=0.67) USER MOD Single : A 25 HIS : no HD1:sc= -0.606 K(o=-0.61,f=-1.7) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 120:sc= -0.476 USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 MET CE :methyl 150:sc= -0.295 (180deg=-2.55) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 TYR OH : rot 0:sc= -0.119 USER MOD ----------------------------------------------------------------- ATOM 93 N ASN A 16 -7.356 -1.798 6.042 1.00 0.00 N ATOM 94 CA ASN A 16 -7.604 -0.481 5.471 1.00 0.00 C ATOM 95 C ASN A 16 -6.320 0.097 4.885 1.00 0.00 C ATOM 96 O ASN A 16 -5.211 -0.280 5.274 1.00 0.00 O ATOM 97 CB ASN A 16 -8.176 0.479 6.528 1.00 0.00 C ATOM 98 CG ASN A 16 -7.176 0.839 7.620 1.00 0.00 C ATOM 99 OD1 ASN A 16 -7.278 2.056 8.139 1.00 0.00 O flip ATOM 100 ND2 ASN A 16 -6.323 0.033 7.994 1.00 0.00 N flip ATOM 0 HA ASN A 16 -8.339 -0.595 4.674 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -8.511 1.392 6.036 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -9.054 0.023 6.985 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.276 -0.894 7.570 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -5.663 0.292 8.727 1.00 0.00 H new ATOM 107 N CYS A 17 -6.482 1.001 3.933 1.00 0.00 N ATOM 108 CA CYS A 17 -5.362 1.707 3.331 1.00 0.00 C ATOM 109 C CYS A 17 -5.081 2.999 4.094 1.00 0.00 C ATOM 110 O CYS A 17 -5.854 3.943 3.992 1.00 0.00 O ATOM 111 CB CYS A 17 -5.684 2.047 1.874 1.00 0.00 C ATOM 112 SG CYS A 17 -4.470 3.160 1.100 1.00 0.00 S ATOM 0 H CYS A 17 -7.392 1.266 3.556 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.483 1.064 3.373 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.737 1.124 1.297 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.670 2.509 1.827 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.723 3.261 -0.171 1.00 0.00 H new ATOM 117 N PRO A 18 -3.960 3.080 4.834 1.00 0.00 N ATOM 118 CA PRO A 18 -3.605 4.288 5.599 1.00 0.00 C ATOM 119 C PRO A 18 -3.335 5.481 4.682 1.00 0.00 C ATOM 120 O PRO A 18 -3.510 6.636 5.068 1.00 0.00 O ATOM 121 CB PRO A 18 -2.317 3.893 6.348 1.00 0.00 C ATOM 122 CG PRO A 18 -2.242 2.405 6.265 1.00 0.00 C ATOM 123 CD PRO A 18 -2.960 2.013 5.002 1.00 0.00 C ATOM 0 HA PRO A 18 -4.413 4.598 6.262 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.441 4.355 5.892 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.349 4.226 7.385 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -1.205 2.069 6.243 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -2.708 1.944 7.136 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.280 1.962 4.152 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -3.429 1.033 5.094 1.00 0.00 H new ATOM 131 N ILE A 19 -2.935 5.170 3.451 1.00 0.00 N ATOM 132 CA ILE A 19 -2.501 6.179 2.486 1.00 0.00 C ATOM 133 C ILE A 19 -3.636 7.152 2.137 1.00 0.00 C ATOM 134 O ILE A 19 -3.388 8.304 1.790 1.00 0.00 O ATOM 135 CB ILE A 19 -1.971 5.520 1.180 1.00 0.00 C ATOM 136 CG1 ILE A 19 -1.111 4.279 1.495 1.00 0.00 C ATOM 137 CG2 ILE A 19 -1.170 6.526 0.352 1.00 0.00 C ATOM 138 CD1 ILE A 19 0.058 4.543 2.420 1.00 0.00 C ATOM 0 H ILE A 19 -2.902 4.215 3.095 1.00 0.00 H new ATOM 0 HA ILE A 19 -1.693 6.737 2.959 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.833 5.198 0.596 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.747 3.516 1.943 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -0.732 3.868 0.559 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -0.809 6.044 -0.557 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -1.808 7.369 0.087 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.321 6.883 0.935 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.607 3.616 2.587 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.721 5.281 1.967 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.311 4.923 3.373 1.00 0.00 H new ATOM 150 N CYS A 20 -4.884 6.684 2.231 1.00 0.00 N ATOM 151 CA CYS A 20 -6.041 7.527 1.892 1.00 0.00 C ATOM 152 C CYS A 20 -7.312 7.055 2.608 1.00 0.00 C ATOM 153 O CYS A 20 -8.411 7.512 2.295 1.00 0.00 O ATOM 154 CB CYS A 20 -6.271 7.527 0.374 1.00 0.00 C ATOM 155 SG CYS A 20 -6.829 5.925 -0.293 1.00 0.00 S ATOM 0 H CYS A 20 -5.121 5.739 2.534 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.820 8.540 2.227 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.012 8.288 0.129 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -5.344 7.813 -0.123 1.00 0.00 H new ATOM 0 HG CYS A 20 -6.059 4.977 0.153 1.00 0.00 H new ATOM 160 N LEU A 21 -7.144 6.160 3.584 1.00 0.00 N ATOM 161 CA LEU A 21 -8.265 5.569 4.323 1.00 0.00 C ATOM 162 C LEU A 21 -9.314 4.974 3.378 1.00 0.00 C ATOM 163 O LEU A 21 -10.340 5.594 3.102 1.00 0.00 O ATOM 164 CB LEU A 21 -8.892 6.602 5.270 1.00 0.00 C ATOM 165 CG LEU A 21 -7.918 7.208 6.294 1.00 0.00 C ATOM 166 CD1 LEU A 21 -8.642 8.170 7.228 1.00 0.00 C ATOM 167 CD2 LEU A 21 -7.210 6.109 7.085 1.00 0.00 C ATOM 0 H LEU A 21 -6.229 5.824 3.885 1.00 0.00 H new ATOM 0 HA LEU A 21 -7.873 4.749 4.924 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.320 7.408 4.674 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -9.715 6.130 5.807 1.00 0.00 H new ATOM 0 HG LEU A 21 -7.162 7.773 5.749 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.932 8.586 7.943 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.086 8.978 6.646 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -9.426 7.636 7.764 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -6.526 6.561 7.803 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.949 5.509 7.616 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -6.649 5.472 6.401 1.00 0.00 H new ATOM 179 N GLU A 22 -9.026 3.772 2.876 1.00 0.00 N ATOM 180 CA GLU A 22 -9.895 3.079 1.918 1.00 0.00 C ATOM 181 C GLU A 22 -9.871 1.575 2.176 1.00 0.00 C ATOM 182 O GLU A 22 -9.010 1.080 2.902 1.00 0.00 O ATOM 183 CB GLU A 22 -9.453 3.370 0.473 1.00 0.00 C ATOM 184 CG GLU A 22 -9.723 4.800 0.011 1.00 0.00 C ATOM 185 CD GLU A 22 -11.202 5.089 -0.212 1.00 0.00 C ATOM 186 OE1 GLU A 22 -11.963 5.157 0.776 1.00 0.00 O ATOM 187 OE2 GLU A 22 -11.606 5.269 -1.379 1.00 0.00 O ATOM 0 H GLU A 22 -8.185 3.250 3.121 1.00 0.00 H new ATOM 0 HA GLU A 22 -10.912 3.447 2.051 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -8.386 3.167 0.384 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -9.966 2.681 -0.198 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -9.332 5.495 0.754 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -9.180 4.984 -0.916 1.00 0.00 H new ATOM 194 N ASP A 23 -10.800 0.860 1.554 1.00 0.00 N ATOM 195 CA ASP A 23 -10.948 -0.584 1.747 1.00 0.00 C ATOM 196 C ASP A 23 -9.837 -1.369 1.041 1.00 0.00 C ATOM 197 O ASP A 23 -9.537 -1.121 -0.130 1.00 0.00 O ATOM 198 CB ASP A 23 -12.317 -1.038 1.222 1.00 0.00 C ATOM 199 CG ASP A 23 -12.513 -2.544 1.310 1.00 0.00 C ATOM 200 OD1 ASP A 23 -12.795 -3.045 2.416 1.00 0.00 O ATOM 201 OD2 ASP A 23 -12.390 -3.231 0.269 1.00 0.00 O ATOM 0 H ASP A 23 -11.473 1.261 0.901 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.873 -0.788 2.815 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -13.102 -0.540 1.791 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.426 -0.722 0.184 1.00 0.00 H new ATOM 206 N ILE A 24 -9.230 -2.311 1.763 1.00 0.00 N ATOM 207 CA ILE A 24 -8.230 -3.214 1.207 1.00 0.00 C ATOM 208 C ILE A 24 -8.470 -4.635 1.725 1.00 0.00 C ATOM 209 O ILE A 24 -8.562 -4.859 2.932 1.00 0.00 O ATOM 210 CB ILE A 24 -6.787 -2.748 1.550 1.00 0.00 C ATOM 211 CG1 ILE A 24 -6.329 -1.640 0.581 1.00 0.00 C ATOM 212 CG2 ILE A 24 -5.812 -3.919 1.540 1.00 0.00 C ATOM 213 CD1 ILE A 24 -4.909 -1.173 0.809 1.00 0.00 C ATOM 0 H ILE A 24 -9.421 -2.467 2.753 1.00 0.00 H new ATOM 0 HA ILE A 24 -8.329 -3.204 0.122 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.797 -2.336 2.559 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.421 -2.005 -0.442 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -7.001 -0.787 0.677 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -4.811 -3.561 1.783 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -6.123 -4.658 2.279 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.803 -4.377 0.551 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.662 -0.394 0.088 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.814 -0.776 1.820 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.225 -2.013 0.684 1.00 0.00 H new ATOM 225 N HIS A 25 -8.587 -5.593 0.810 1.00 0.00 N ATOM 226 CA HIS A 25 -8.857 -6.985 1.178 1.00 0.00 C ATOM 227 C HIS A 25 -7.696 -7.898 0.781 1.00 0.00 C ATOM 228 O HIS A 25 -6.640 -7.430 0.353 1.00 0.00 O ATOM 229 CB HIS A 25 -10.167 -7.469 0.531 1.00 0.00 C ATOM 230 CG HIS A 25 -11.396 -6.814 1.092 1.00 0.00 C ATOM 231 ND1 HIS A 25 -12.623 -6.855 0.470 1.00 0.00 N ATOM 232 CD2 HIS A 25 -11.583 -6.111 2.234 1.00 0.00 C ATOM 233 CE1 HIS A 25 -13.507 -6.203 1.202 1.00 0.00 C ATOM 234 NE2 HIS A 25 -12.903 -5.740 2.279 1.00 0.00 N ATOM 0 H HIS A 25 -8.499 -5.434 -0.194 1.00 0.00 H new ATOM 0 HA HIS A 25 -8.964 -7.030 2.262 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -10.123 -7.280 -0.542 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -10.249 -8.548 0.662 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.830 -5.884 2.974 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -14.551 -6.071 0.959 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -13.344 -5.197 3.021 1.00 0.00 H new ATOM 243 N THR A 26 -7.910 -9.204 0.931 1.00 0.00 N ATOM 244 CA THR A 26 -6.887 -10.216 0.665 1.00 0.00 C ATOM 245 C THR A 26 -6.412 -10.208 -0.795 1.00 0.00 C ATOM 246 O THR A 26 -5.352 -10.756 -1.107 1.00 0.00 O ATOM 247 CB THR A 26 -7.421 -11.627 1.022 1.00 0.00 C ATOM 248 OG1 THR A 26 -6.401 -12.617 0.830 1.00 0.00 O ATOM 249 CG2 THR A 26 -8.644 -11.985 0.180 1.00 0.00 C ATOM 0 H THR A 26 -8.801 -9.592 1.241 1.00 0.00 H new ATOM 0 HA THR A 26 -6.031 -9.967 1.293 1.00 0.00 H new ATOM 0 HB THR A 26 -7.713 -11.610 2.072 1.00 0.00 H new ATOM 0 HG1 THR A 26 -6.755 -13.501 1.062 1.00 0.00 H new ATOM 0 HG21 THR A 26 -8.995 -12.980 0.453 1.00 0.00 H new ATOM 0 HG22 THR A 26 -9.436 -11.258 0.361 1.00 0.00 H new ATOM 0 HG23 THR A 26 -8.375 -11.973 -0.876 1.00 0.00 H new ATOM 257 N SER A 27 -7.191 -9.592 -1.687 1.00 0.00 N ATOM 258 CA SER A 27 -6.863 -9.575 -3.110 1.00 0.00 C ATOM 259 C SER A 27 -5.505 -8.910 -3.355 1.00 0.00 C ATOM 260 O SER A 27 -5.392 -7.680 -3.367 1.00 0.00 O ATOM 261 CB SER A 27 -7.952 -8.854 -3.914 1.00 0.00 C ATOM 262 OG SER A 27 -7.685 -8.922 -5.307 1.00 0.00 O ATOM 0 H SER A 27 -8.052 -9.100 -1.447 1.00 0.00 H new ATOM 0 HA SER A 27 -6.807 -10.610 -3.447 1.00 0.00 H new ATOM 0 HB2 SER A 27 -8.922 -9.304 -3.704 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.010 -7.811 -3.602 1.00 0.00 H new ATOM 0 HG SER A 27 -8.424 -9.379 -5.760 1.00 0.00 H new ATOM 268 N ARG A 28 -4.477 -9.735 -3.532 1.00 0.00 N ATOM 269 CA ARG A 28 -3.127 -9.246 -3.814 1.00 0.00 C ATOM 270 C ARG A 28 -2.922 -9.084 -5.319 1.00 0.00 C ATOM 271 O ARG A 28 -1.855 -8.672 -5.771 1.00 0.00 O ATOM 272 CB ARG A 28 -2.078 -10.203 -3.206 1.00 0.00 C ATOM 273 CG ARG A 28 -2.183 -11.656 -3.685 1.00 0.00 C ATOM 274 CD ARG A 28 -1.493 -11.885 -5.027 1.00 0.00 C ATOM 275 NE ARG A 28 -1.782 -13.211 -5.572 1.00 0.00 N ATOM 276 CZ ARG A 28 -0.892 -13.971 -6.213 1.00 0.00 C ATOM 277 NH1 ARG A 28 0.364 -13.565 -6.353 1.00 0.00 N ATOM 278 NH2 ARG A 28 -1.258 -15.142 -6.711 1.00 0.00 N ATOM 0 H ARG A 28 -4.552 -10.751 -3.485 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.001 -8.266 -3.353 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.083 -9.827 -3.443 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.175 -10.185 -2.120 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.741 -12.314 -2.937 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.234 -11.931 -3.770 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.817 -11.123 -5.736 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.416 -11.770 -4.905 1.00 0.00 H new ATOM 0 HE ARG A 28 -2.726 -13.579 -5.454 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.655 -12.666 -5.969 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.038 -14.152 -6.844 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.220 -15.463 -6.605 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.578 -15.723 -7.201 1.00 0.00 H new ATOM 292 N VAL A 29 -3.948 -9.439 -6.090 1.00 0.00 N ATOM 293 CA VAL A 29 -3.901 -9.321 -7.545 1.00 0.00 C ATOM 294 C VAL A 29 -4.411 -7.948 -7.985 1.00 0.00 C ATOM 295 O VAL A 29 -3.878 -7.344 -8.918 1.00 0.00 O ATOM 296 CB VAL A 29 -4.724 -10.444 -8.234 1.00 0.00 C ATOM 297 CG1 VAL A 29 -6.191 -10.395 -7.812 1.00 0.00 C ATOM 298 CG2 VAL A 29 -4.590 -10.363 -9.754 1.00 0.00 C ATOM 0 H VAL A 29 -4.826 -9.812 -5.729 1.00 0.00 H new ATOM 0 HA VAL A 29 -2.861 -9.430 -7.853 1.00 0.00 H new ATOM 0 HB VAL A 29 -4.317 -11.401 -7.908 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -6.740 -11.193 -8.311 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -6.264 -10.525 -6.732 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -6.618 -9.432 -8.091 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -5.175 -11.159 -10.214 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -4.957 -9.397 -10.101 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -3.542 -10.475 -10.033 1.00 0.00 H new ATOM 308 N VAL A 30 -5.447 -7.457 -7.304 1.00 0.00 N ATOM 309 CA VAL A 30 -5.971 -6.121 -7.567 1.00 0.00 C ATOM 310 C VAL A 30 -5.035 -5.076 -6.976 1.00 0.00 C ATOM 311 O VAL A 30 -4.564 -4.175 -7.677 1.00 0.00 O ATOM 312 CB VAL A 30 -7.393 -5.928 -6.981 1.00 0.00 C ATOM 313 CG1 VAL A 30 -7.872 -4.487 -7.180 1.00 0.00 C ATOM 314 CG2 VAL A 30 -8.371 -6.921 -7.605 1.00 0.00 C ATOM 0 H VAL A 30 -5.937 -7.965 -6.568 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.036 -6.001 -8.648 1.00 0.00 H new ATOM 0 HB VAL A 30 -7.351 -6.122 -5.909 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -8.872 -4.375 -6.761 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -7.189 -3.804 -6.676 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -7.897 -4.256 -8.245 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -9.364 -6.770 -7.181 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -8.410 -6.765 -8.683 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -8.039 -7.938 -7.397 1.00 0.00 H new ATOM 324 N ALA A 31 -4.764 -5.208 -5.681 1.00 0.00 N ATOM 325 CA ALA A 31 -3.866 -4.298 -4.984 1.00 0.00 C ATOM 326 C ALA A 31 -2.426 -4.777 -5.117 1.00 0.00 C ATOM 327 O ALA A 31 -2.151 -5.970 -4.997 1.00 0.00 O ATOM 328 CB ALA A 31 -4.256 -4.185 -3.514 1.00 0.00 C ATOM 0 H ALA A 31 -5.157 -5.942 -5.091 1.00 0.00 H new ATOM 0 HA ALA A 31 -3.949 -3.311 -5.438 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -3.574 -3.501 -3.008 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.275 -3.806 -3.436 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.198 -5.167 -3.046 1.00 0.00 H new ATOM 334 N HIS A 32 -1.518 -3.846 -5.367 1.00 0.00 N ATOM 335 CA HIS A 32 -0.109 -4.169 -5.526 1.00 0.00 C ATOM 336 C HIS A 32 0.503 -4.492 -4.163 1.00 0.00 C ATOM 337 O HIS A 32 0.269 -3.777 -3.188 1.00 0.00 O ATOM 338 CB HIS A 32 0.631 -2.996 -6.186 1.00 0.00 C ATOM 339 CG HIS A 32 2.057 -3.299 -6.533 1.00 0.00 C ATOM 340 ND1 HIS A 32 2.452 -3.731 -7.782 1.00 0.00 N ATOM 341 CD2 HIS A 32 3.189 -3.221 -5.791 1.00 0.00 C ATOM 342 CE1 HIS A 32 3.760 -3.905 -7.792 1.00 0.00 C ATOM 343 NE2 HIS A 32 4.229 -3.602 -6.599 1.00 0.00 N ATOM 0 H HIS A 32 -1.734 -2.854 -5.465 1.00 0.00 H new ATOM 0 HA HIS A 32 -0.011 -5.043 -6.170 1.00 0.00 H new ATOM 0 HB2 HIS A 32 0.100 -2.707 -7.093 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.605 -2.138 -5.514 1.00 0.00 H new ATOM 0 HD2 HIS A 32 3.258 -2.916 -4.757 1.00 0.00 H new ATOM 0 HE1 HIS A 32 4.346 -4.239 -8.635 1.00 0.00 H new ATOM 0 HE2 HIS A 32 5.209 -3.644 -6.321 1.00 0.00 H new ATOM 352 N VAL A 33 1.274 -5.574 -4.097 1.00 0.00 N ATOM 353 CA VAL A 33 1.878 -6.006 -2.843 1.00 0.00 C ATOM 354 C VAL A 33 3.315 -5.490 -2.716 1.00 0.00 C ATOM 355 O VAL A 33 4.162 -5.735 -3.579 1.00 0.00 O ATOM 356 CB VAL A 33 1.845 -7.556 -2.694 1.00 0.00 C ATOM 357 CG1 VAL A 33 2.612 -8.249 -3.821 1.00 0.00 C ATOM 358 CG2 VAL A 33 2.375 -7.981 -1.322 1.00 0.00 C ATOM 0 H VAL A 33 1.494 -6.166 -4.898 1.00 0.00 H new ATOM 0 HA VAL A 33 1.284 -5.578 -2.036 1.00 0.00 H new ATOM 0 HB VAL A 33 0.805 -7.873 -2.770 1.00 0.00 H new ATOM 0 HG11 VAL A 33 2.566 -9.329 -3.682 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.165 -7.987 -4.780 1.00 0.00 H new ATOM 0 HG13 VAL A 33 3.653 -7.925 -3.806 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.343 -9.067 -1.240 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.404 -7.639 -1.207 1.00 0.00 H new ATOM 0 HG23 VAL A 33 1.757 -7.540 -0.540 1.00 0.00 H new ATOM 368 N LEU A 34 3.568 -4.738 -1.653 1.00 0.00 N ATOM 369 CA LEU A 34 4.910 -4.248 -1.349 1.00 0.00 C ATOM 370 C LEU A 34 5.810 -5.400 -0.897 1.00 0.00 C ATOM 371 O LEU A 34 5.321 -6.409 -0.385 1.00 0.00 O ATOM 372 CB LEU A 34 4.855 -3.179 -0.248 1.00 0.00 C ATOM 373 CG LEU A 34 4.214 -1.839 -0.643 1.00 0.00 C ATOM 374 CD1 LEU A 34 4.122 -0.918 0.568 1.00 0.00 C ATOM 375 CD2 LEU A 34 5.004 -1.170 -1.769 1.00 0.00 C ATOM 0 H LEU A 34 2.857 -4.451 -0.981 1.00 0.00 H new ATOM 0 HA LEU A 34 5.323 -3.806 -2.256 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.305 -3.587 0.600 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.871 -2.986 0.095 1.00 0.00 H new ATOM 0 HG LEU A 34 3.206 -2.035 -1.007 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.666 0.027 0.273 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.512 -1.390 1.339 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.122 -0.732 0.960 1.00 0.00 H new ATOM 0 HD21 LEU A 34 4.532 -0.223 -2.032 1.00 0.00 H new ATOM 0 HD22 LEU A 34 6.026 -0.986 -1.437 1.00 0.00 H new ATOM 0 HD23 LEU A 34 5.018 -1.823 -2.642 1.00 0.00 H new ATOM 387 N PRO A 35 7.139 -5.255 -1.052 1.00 0.00 N ATOM 388 CA PRO A 35 8.098 -6.288 -0.630 1.00 0.00 C ATOM 389 C PRO A 35 8.096 -6.480 0.892 1.00 0.00 C ATOM 390 O PRO A 35 8.584 -7.486 1.406 1.00 0.00 O ATOM 391 CB PRO A 35 9.453 -5.748 -1.121 1.00 0.00 C ATOM 392 CG PRO A 35 9.257 -4.276 -1.273 1.00 0.00 C ATOM 393 CD PRO A 35 7.813 -4.081 -1.648 1.00 0.00 C ATOM 0 HA PRO A 35 7.858 -7.269 -1.039 1.00 0.00 H new ATOM 0 HB2 PRO A 35 10.246 -5.968 -0.407 1.00 0.00 H new ATOM 0 HB3 PRO A 35 9.740 -6.207 -2.067 1.00 0.00 H new ATOM 0 HG2 PRO A 35 9.492 -3.754 -0.345 1.00 0.00 H new ATOM 0 HG3 PRO A 35 9.917 -3.873 -2.041 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.418 -3.146 -1.250 1.00 0.00 H new ATOM 0 HD3 PRO A 35 7.680 -4.048 -2.729 1.00 0.00 H new ATOM 401 N CYS A 36 7.516 -5.512 1.600 1.00 0.00 N ATOM 402 CA CYS A 36 7.431 -5.552 3.061 1.00 0.00 C ATOM 403 C CYS A 36 6.101 -6.172 3.500 1.00 0.00 C ATOM 404 O CYS A 36 5.752 -6.152 4.679 1.00 0.00 O ATOM 405 CB CYS A 36 7.590 -4.134 3.626 1.00 0.00 C ATOM 406 SG CYS A 36 7.656 -4.016 5.446 1.00 0.00 S ATOM 0 H CYS A 36 7.094 -4.683 1.182 1.00 0.00 H new ATOM 0 HA CYS A 36 8.236 -6.174 3.452 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.502 -3.699 3.218 1.00 0.00 H new ATOM 0 HB3 CYS A 36 6.760 -3.525 3.270 1.00 0.00 H new ATOM 0 HG CYS A 36 6.563 -3.466 5.885 1.00 0.00 H new ATOM 411 N GLY A 37 5.358 -6.712 2.530 1.00 0.00 N ATOM 412 CA GLY A 37 4.156 -7.475 2.832 1.00 0.00 C ATOM 413 C GLY A 37 2.919 -6.621 3.050 1.00 0.00 C ATOM 414 O GLY A 37 1.981 -7.051 3.723 1.00 0.00 O ATOM 0 H GLY A 37 5.571 -6.633 1.536 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.965 -8.171 2.015 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.333 -8.074 3.725 1.00 0.00 H new ATOM 418 N HIS A 38 2.908 -5.411 2.498 1.00 0.00 N ATOM 419 CA HIS A 38 1.720 -4.551 2.578 1.00 0.00 C ATOM 420 C HIS A 38 0.983 -4.545 1.247 1.00 0.00 C ATOM 421 O HIS A 38 1.582 -4.794 0.204 1.00 0.00 O ATOM 422 CB HIS A 38 2.096 -3.118 2.947 1.00 0.00 C ATOM 423 CG HIS A 38 2.924 -3.008 4.176 1.00 0.00 C ATOM 424 ND1 HIS A 38 2.635 -3.634 5.364 1.00 0.00 N ATOM 425 CD2 HIS A 38 4.062 -2.319 4.381 1.00 0.00 C ATOM 426 CE1 HIS A 38 3.591 -3.309 6.237 1.00 0.00 C ATOM 427 NE2 HIS A 38 4.486 -2.509 5.684 1.00 0.00 N ATOM 0 H HIS A 38 3.696 -5.003 1.995 1.00 0.00 H new ATOM 0 HA HIS A 38 1.074 -4.955 3.357 1.00 0.00 H new ATOM 0 HB2 HIS A 38 2.638 -2.670 2.115 1.00 0.00 H new ATOM 0 HB3 HIS A 38 1.184 -2.537 3.083 1.00 0.00 H new ATOM 0 HD1 HIS A 38 1.834 -4.239 5.546 1.00 0.00 H new ATOM 0 HD2 HIS A 38 4.566 -1.712 3.643 1.00 0.00 H new ATOM 0 HE1 HIS A 38 3.628 -3.654 7.260 1.00 0.00 H new ATOM 435 N LEU A 39 -0.311 -4.253 1.293 1.00 0.00 N ATOM 436 CA LEU A 39 -1.123 -4.131 0.093 1.00 0.00 C ATOM 437 C LEU A 39 -1.591 -2.689 -0.090 1.00 0.00 C ATOM 438 O LEU A 39 -1.962 -2.019 0.877 1.00 0.00 O ATOM 439 CB LEU A 39 -2.331 -5.070 0.184 1.00 0.00 C ATOM 440 CG LEU A 39 -2.019 -6.563 -0.021 1.00 0.00 C ATOM 441 CD1 LEU A 39 -3.260 -7.418 0.226 1.00 0.00 C ATOM 442 CD2 LEU A 39 -1.470 -6.805 -1.425 1.00 0.00 C ATOM 0 H LEU A 39 -0.824 -4.095 2.161 1.00 0.00 H new ATOM 0 HA LEU A 39 -0.518 -4.410 -0.770 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -2.796 -4.944 1.162 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -3.066 -4.764 -0.560 1.00 0.00 H new ATOM 0 HG LEU A 39 -1.259 -6.855 0.703 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -3.014 -8.469 0.075 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -3.606 -7.270 1.249 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -4.047 -7.126 -0.469 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.255 -7.866 -1.554 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -2.209 -6.493 -2.163 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.554 -6.230 -1.562 1.00 0.00 H new ATOM 454 N LEU A 40 -1.545 -2.216 -1.330 1.00 0.00 N ATOM 455 CA LEU A 40 -2.042 -0.892 -1.690 1.00 0.00 C ATOM 456 C LEU A 40 -2.387 -0.855 -3.179 1.00 0.00 C ATOM 457 O LEU A 40 -1.781 -1.564 -3.980 1.00 0.00 O ATOM 458 CB LEU A 40 -1.021 0.216 -1.332 1.00 0.00 C ATOM 459 CG LEU A 40 0.468 -0.193 -1.308 1.00 0.00 C ATOM 460 CD1 LEU A 40 0.933 -0.705 -2.667 1.00 0.00 C ATOM 461 CD2 LEU A 40 1.330 0.983 -0.852 1.00 0.00 C ATOM 0 H LEU A 40 -1.161 -2.740 -2.116 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.945 -0.697 -1.112 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.138 1.030 -2.047 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.280 0.613 -0.351 1.00 0.00 H new ATOM 0 HG LEU A 40 0.579 -1.011 -0.596 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.985 -0.983 -2.610 1.00 0.00 H new ATOM 0 HD12 LEU A 40 0.342 -1.576 -2.949 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.804 0.078 -3.414 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.378 0.683 -0.839 1.00 0.00 H new ATOM 0 HD22 LEU A 40 1.200 1.818 -1.541 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.028 1.289 0.150 1.00 0.00 H new ATOM 473 N HIS A 41 -3.374 -0.042 -3.538 1.00 0.00 N ATOM 474 CA HIS A 41 -3.794 0.086 -4.937 1.00 0.00 C ATOM 475 C HIS A 41 -2.712 0.774 -5.776 1.00 0.00 C ATOM 476 O HIS A 41 -1.763 1.350 -5.234 1.00 0.00 O ATOM 477 CB HIS A 41 -5.138 0.830 -5.062 1.00 0.00 C ATOM 478 CG HIS A 41 -5.599 1.490 -3.807 1.00 0.00 C ATOM 479 ND1 HIS A 41 -6.216 0.837 -2.769 1.00 0.00 N ATOM 480 CD2 HIS A 41 -5.464 2.764 -3.416 1.00 0.00 C ATOM 481 CE1 HIS A 41 -6.420 1.729 -1.793 1.00 0.00 C ATOM 482 NE2 HIS A 41 -5.970 2.926 -2.134 1.00 0.00 N ATOM 0 H HIS A 41 -3.900 0.539 -2.885 1.00 0.00 H new ATOM 0 HA HIS A 41 -3.938 -0.922 -5.326 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -5.049 1.585 -5.843 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -5.901 0.123 -5.387 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -5.025 3.551 -4.012 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -6.891 1.502 -0.848 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -5.991 3.780 -1.577 1.00 0.00 H new ATOM 490 N ARG A 42 -2.896 0.732 -7.095 1.00 0.00 N ATOM 491 CA ARG A 42 -1.863 1.114 -8.062 1.00 0.00 C ATOM 492 C ARG A 42 -1.291 2.511 -7.794 1.00 0.00 C ATOM 493 O ARG A 42 -0.093 2.656 -7.541 1.00 0.00 O ATOM 494 CB ARG A 42 -2.428 1.031 -9.490 1.00 0.00 C ATOM 495 CG ARG A 42 -3.120 -0.299 -9.794 1.00 0.00 C ATOM 496 CD ARG A 42 -2.201 -1.494 -9.552 1.00 0.00 C ATOM 497 NE ARG A 42 -2.918 -2.772 -9.621 1.00 0.00 N ATOM 498 CZ ARG A 42 -2.473 -3.851 -10.269 1.00 0.00 C ATOM 499 NH1 ARG A 42 -1.364 -3.788 -10.999 1.00 0.00 N ATOM 500 NH2 ARG A 42 -3.154 -4.989 -10.197 1.00 0.00 N ATOM 0 H ARG A 42 -3.770 0.431 -7.527 1.00 0.00 H new ATOM 0 HA ARG A 42 -1.038 0.410 -7.951 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -3.138 1.844 -9.639 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -1.617 1.181 -10.203 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -4.010 -0.395 -9.172 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -3.455 -0.304 -10.831 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -1.400 -1.489 -10.291 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -1.732 -1.396 -8.573 1.00 0.00 H new ATOM 0 HE ARG A 42 -3.816 -2.841 -9.142 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -0.847 -2.911 -11.067 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -1.030 -4.616 -11.491 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -4.013 -5.036 -9.648 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -2.818 -5.816 -10.690 1.00 0.00 H new ATOM 514 N THR A 43 -2.145 3.531 -7.843 1.00 0.00 N ATOM 515 CA THR A 43 -1.702 4.910 -7.645 1.00 0.00 C ATOM 516 C THR A 43 -1.107 5.095 -6.251 1.00 0.00 C ATOM 517 O THR A 43 -0.051 5.710 -6.088 1.00 0.00 O ATOM 518 CB THR A 43 -2.864 5.910 -7.838 1.00 0.00 C ATOM 519 OG1 THR A 43 -3.501 5.671 -9.100 1.00 0.00 O ATOM 520 CG2 THR A 43 -2.367 7.352 -7.780 1.00 0.00 C ATOM 0 H THR A 43 -3.145 3.430 -8.018 1.00 0.00 H new ATOM 0 HA THR A 43 -0.937 5.111 -8.395 1.00 0.00 H new ATOM 0 HB THR A 43 -3.579 5.762 -7.028 1.00 0.00 H new ATOM 0 HG1 THR A 43 -4.239 6.305 -9.219 1.00 0.00 H new ATOM 0 HG21 THR A 43 -3.207 8.032 -7.919 1.00 0.00 H new ATOM 0 HG22 THR A 43 -1.905 7.539 -6.811 1.00 0.00 H new ATOM 0 HG23 THR A 43 -1.633 7.516 -8.569 1.00 0.00 H new ATOM 528 N CYS A 44 -1.779 4.533 -5.251 1.00 0.00 N ATOM 529 CA CYS A 44 -1.340 4.662 -3.861 1.00 0.00 C ATOM 530 C CYS A 44 0.044 4.038 -3.657 1.00 0.00 C ATOM 531 O CYS A 44 0.783 4.436 -2.753 1.00 0.00 O ATOM 532 CB CYS A 44 -2.370 4.036 -2.917 1.00 0.00 C ATOM 533 SG CYS A 44 -3.318 5.236 -1.920 1.00 0.00 S ATOM 0 H CYS A 44 -2.629 3.984 -5.375 1.00 0.00 H new ATOM 0 HA CYS A 44 -1.259 5.723 -3.626 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -3.068 3.441 -3.506 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -1.856 3.350 -2.244 1.00 0.00 H new ATOM 0 HG CYS A 44 -3.124 6.435 -2.384 1.00 0.00 H new ATOM 538 N TYR A 45 0.386 3.059 -4.495 1.00 0.00 N ATOM 539 CA TYR A 45 1.729 2.483 -4.496 1.00 0.00 C ATOM 540 C TYR A 45 2.744 3.557 -4.857 1.00 0.00 C ATOM 541 O TYR A 45 3.749 3.747 -4.164 1.00 0.00 O ATOM 542 CB TYR A 45 1.809 1.314 -5.494 1.00 0.00 C ATOM 543 CG TYR A 45 3.228 0.854 -5.808 1.00 0.00 C ATOM 544 CD1 TYR A 45 3.976 0.146 -4.874 1.00 0.00 C ATOM 545 CD2 TYR A 45 3.817 1.131 -7.040 1.00 0.00 C ATOM 546 CE1 TYR A 45 5.264 -0.272 -5.158 1.00 0.00 C ATOM 547 CE2 TYR A 45 5.105 0.716 -7.328 1.00 0.00 C ATOM 548 CZ TYR A 45 5.823 0.015 -6.384 1.00 0.00 C ATOM 549 OH TYR A 45 7.107 -0.404 -6.668 1.00 0.00 O ATOM 0 H TYR A 45 -0.248 2.649 -5.181 1.00 0.00 H new ATOM 0 HA TYR A 45 1.954 2.100 -3.501 1.00 0.00 H new ATOM 0 HB2 TYR A 45 1.246 0.471 -5.094 1.00 0.00 H new ATOM 0 HB3 TYR A 45 1.322 1.610 -6.423 1.00 0.00 H new ATOM 0 HD1 TYR A 45 3.544 -0.082 -3.911 1.00 0.00 H new ATOM 0 HD2 TYR A 45 3.258 1.680 -7.784 1.00 0.00 H new ATOM 0 HE1 TYR A 45 5.830 -0.822 -4.420 1.00 0.00 H new ATOM 0 HE2 TYR A 45 5.545 0.940 -8.288 1.00 0.00 H new ATOM 0 HH TYR A 45 7.350 -0.122 -7.574 1.00 0.00 H new ATOM 559 N GLU A 46 2.452 4.266 -5.941 1.00 0.00 N ATOM 560 CA GLU A 46 3.313 5.333 -6.428 1.00 0.00 C ATOM 561 C GLU A 46 3.470 6.412 -5.360 1.00 0.00 C ATOM 562 O GLU A 46 4.582 6.851 -5.067 1.00 0.00 O ATOM 563 CB GLU A 46 2.720 5.951 -7.704 1.00 0.00 C ATOM 564 CG GLU A 46 2.413 4.940 -8.805 1.00 0.00 C ATOM 565 CD GLU A 46 1.838 5.593 -10.054 1.00 0.00 C ATOM 566 OE1 GLU A 46 0.603 5.777 -10.129 1.00 0.00 O ATOM 567 OE2 GLU A 46 2.619 5.942 -10.966 1.00 0.00 O ATOM 0 H GLU A 46 1.615 4.117 -6.504 1.00 0.00 H new ATOM 0 HA GLU A 46 4.292 4.912 -6.657 1.00 0.00 H new ATOM 0 HB2 GLU A 46 1.802 6.480 -7.446 1.00 0.00 H new ATOM 0 HB3 GLU A 46 3.417 6.694 -8.092 1.00 0.00 H new ATOM 0 HG2 GLU A 46 3.326 4.405 -9.067 1.00 0.00 H new ATOM 0 HG3 GLU A 46 1.707 4.201 -8.428 1.00 0.00 H new ATOM 574 N GLU A 47 2.343 6.806 -4.768 1.00 0.00 N ATOM 575 CA GLU A 47 2.309 7.892 -3.789 1.00 0.00 C ATOM 576 C GLU A 47 3.251 7.630 -2.615 1.00 0.00 C ATOM 577 O GLU A 47 4.137 8.442 -2.329 1.00 0.00 O ATOM 578 CB GLU A 47 0.882 8.092 -3.262 1.00 0.00 C ATOM 579 CG GLU A 47 -0.133 8.455 -4.340 1.00 0.00 C ATOM 580 CD GLU A 47 -1.522 8.694 -3.772 1.00 0.00 C ATOM 581 OE1 GLU A 47 -1.832 9.847 -3.414 1.00 0.00 O ATOM 582 OE2 GLU A 47 -2.306 7.727 -3.671 1.00 0.00 O ATOM 0 H GLU A 47 1.433 6.384 -4.952 1.00 0.00 H new ATOM 0 HA GLU A 47 2.644 8.795 -4.299 1.00 0.00 H new ATOM 0 HB2 GLU A 47 0.558 7.177 -2.766 1.00 0.00 H new ATOM 0 HB3 GLU A 47 0.892 8.878 -2.507 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.202 9.351 -4.863 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -0.178 7.653 -5.077 1.00 0.00 H new ATOM 589 N MET A 48 3.071 6.493 -1.945 1.00 0.00 N ATOM 590 CA MET A 48 3.853 6.182 -0.750 1.00 0.00 C ATOM 591 C MET A 48 5.328 6.019 -1.105 1.00 0.00 C ATOM 592 O MET A 48 6.211 6.578 -0.447 1.00 0.00 O ATOM 593 CB MET A 48 3.351 4.896 -0.081 1.00 0.00 C ATOM 594 CG MET A 48 3.996 4.624 1.278 1.00 0.00 C ATOM 595 SD MET A 48 4.106 2.867 1.672 1.00 0.00 S ATOM 596 CE MET A 48 5.247 2.323 0.401 1.00 0.00 C ATOM 0 H MET A 48 2.395 5.776 -2.207 1.00 0.00 H new ATOM 0 HA MET A 48 3.735 7.012 -0.054 1.00 0.00 H new ATOM 0 HB2 MET A 48 2.270 4.959 0.045 1.00 0.00 H new ATOM 0 HB3 MET A 48 3.546 4.052 -0.742 1.00 0.00 H new ATOM 0 HG2 MET A 48 4.997 5.056 1.291 1.00 0.00 H new ATOM 0 HG3 MET A 48 3.420 5.129 2.054 1.00 0.00 H new ATOM 0 HE1 MET A 48 5.826 1.476 0.770 1.00 0.00 H new ATOM 0 HE2 MET A 48 4.688 2.022 -0.485 1.00 0.00 H new ATOM 0 HE3 MET A 48 5.922 3.139 0.144 1.00 0.00 H new ATOM 606 N LEU A 49 5.584 5.254 -2.162 1.00 0.00 N ATOM 607 CA LEU A 49 6.947 4.951 -2.588 1.00 0.00 C ATOM 608 C LEU A 49 7.657 6.216 -3.085 1.00 0.00 C ATOM 609 O LEU A 49 8.881 6.333 -2.979 1.00 0.00 O ATOM 610 CB LEU A 49 6.929 3.872 -3.684 1.00 0.00 C ATOM 611 CG LEU A 49 8.309 3.435 -4.210 1.00 0.00 C ATOM 612 CD1 LEU A 49 9.148 2.812 -3.094 1.00 0.00 C ATOM 613 CD2 LEU A 49 8.156 2.468 -5.380 1.00 0.00 C ATOM 0 H LEU A 49 4.860 4.830 -2.743 1.00 0.00 H new ATOM 0 HA LEU A 49 7.502 4.570 -1.731 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.413 2.994 -3.296 1.00 0.00 H new ATOM 0 HB3 LEU A 49 6.341 4.242 -4.524 1.00 0.00 H new ATOM 0 HG LEU A 49 8.833 4.322 -4.567 1.00 0.00 H new ATOM 0 HD11 LEU A 49 10.117 2.512 -3.492 1.00 0.00 H new ATOM 0 HD12 LEU A 49 9.293 3.541 -2.297 1.00 0.00 H new ATOM 0 HD13 LEU A 49 8.633 1.938 -2.696 1.00 0.00 H new ATOM 0 HD21 LEU A 49 9.142 2.171 -5.738 1.00 0.00 H new ATOM 0 HD22 LEU A 49 7.607 1.585 -5.053 1.00 0.00 H new ATOM 0 HD23 LEU A 49 7.609 2.956 -6.187 1.00 0.00 H new ATOM 625 N LYS A 50 6.880 7.161 -3.613 1.00 0.00 N ATOM 626 CA LYS A 50 7.426 8.420 -4.124 1.00 0.00 C ATOM 627 C LYS A 50 8.034 9.238 -2.993 1.00 0.00 C ATOM 628 O LYS A 50 9.145 9.756 -3.112 1.00 0.00 O ATOM 629 CB LYS A 50 6.332 9.241 -4.819 1.00 0.00 C ATOM 630 CG LYS A 50 6.833 10.539 -5.451 1.00 0.00 C ATOM 631 CD LYS A 50 5.692 11.377 -6.021 1.00 0.00 C ATOM 632 CE LYS A 50 4.853 10.591 -7.020 1.00 0.00 C ATOM 633 NZ LYS A 50 3.757 11.415 -7.591 1.00 0.00 N ATOM 0 H LYS A 50 5.867 7.079 -3.699 1.00 0.00 H new ATOM 0 HA LYS A 50 8.204 8.179 -4.848 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.869 8.628 -5.592 1.00 0.00 H new ATOM 0 HB3 LYS A 50 5.555 9.479 -4.093 1.00 0.00 H new ATOM 0 HG2 LYS A 50 7.372 11.121 -4.704 1.00 0.00 H new ATOM 0 HG3 LYS A 50 7.542 10.305 -6.245 1.00 0.00 H new ATOM 0 HD2 LYS A 50 5.056 11.725 -5.207 1.00 0.00 H new ATOM 0 HD3 LYS A 50 6.100 12.263 -6.508 1.00 0.00 H new ATOM 0 HE2 LYS A 50 5.492 10.228 -7.825 1.00 0.00 H new ATOM 0 HE3 LYS A 50 4.430 9.714 -6.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 3.209 10.844 -8.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 3.132 11.740 -6.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 4.161 12.238 -8.082 1.00 0.00 H new ATOM 647 N GLU A 51 7.297 9.344 -1.893 1.00 0.00 N ATOM 648 CA GLU A 51 7.734 10.135 -0.747 1.00 0.00 C ATOM 649 C GLU A 51 8.983 9.527 -0.113 1.00 0.00 C ATOM 650 O GLU A 51 9.755 10.224 0.548 1.00 0.00 O ATOM 651 CB GLU A 51 6.605 10.248 0.283 1.00 0.00 C ATOM 652 CG GLU A 51 5.308 10.818 -0.285 1.00 0.00 C ATOM 653 CD GLU A 51 5.501 12.177 -0.938 1.00 0.00 C ATOM 654 OE1 GLU A 51 5.478 13.195 -0.217 1.00 0.00 O ATOM 655 OE2 GLU A 51 5.680 12.237 -2.174 1.00 0.00 O ATOM 0 H GLU A 51 6.391 8.891 -1.770 1.00 0.00 H new ATOM 0 HA GLU A 51 7.986 11.136 -1.096 1.00 0.00 H new ATOM 0 HB2 GLU A 51 6.405 9.261 0.699 1.00 0.00 H new ATOM 0 HB3 GLU A 51 6.939 10.880 1.106 1.00 0.00 H new ATOM 0 HG2 GLU A 51 4.900 10.122 -1.018 1.00 0.00 H new ATOM 0 HG3 GLU A 51 4.573 10.905 0.515 1.00 0.00 H new ATOM 662 N GLY A 52 9.170 8.227 -0.328 1.00 0.00 N ATOM 663 CA GLY A 52 10.362 7.545 0.147 1.00 0.00 C ATOM 664 C GLY A 52 10.479 7.549 1.657 1.00 0.00 C ATOM 665 O GLY A 52 11.559 7.783 2.204 1.00 0.00 O ATOM 0 H GLY A 52 8.511 7.630 -0.827 1.00 0.00 H new ATOM 0 HA2 GLY A 52 10.352 6.515 -0.209 1.00 0.00 H new ATOM 0 HA3 GLY A 52 11.243 8.022 -0.282 1.00 0.00 H new ATOM 669 N TYR A 53 9.365 7.294 2.334 1.00 0.00 N ATOM 670 CA TYR A 53 9.344 7.258 3.793 1.00 0.00 C ATOM 671 C TYR A 53 8.942 5.868 4.274 1.00 0.00 C ATOM 672 O TYR A 53 8.378 5.079 3.510 1.00 0.00 O ATOM 673 CB TYR A 53 8.386 8.325 4.355 1.00 0.00 C ATOM 674 CG TYR A 53 6.912 8.059 4.093 1.00 0.00 C ATOM 675 CD1 TYR A 53 6.403 8.015 2.801 1.00 0.00 C ATOM 676 CD2 TYR A 53 6.026 7.865 5.147 1.00 0.00 C ATOM 677 CE1 TYR A 53 5.062 7.783 2.566 1.00 0.00 C ATOM 678 CE2 TYR A 53 4.684 7.631 4.920 1.00 0.00 C ATOM 679 CZ TYR A 53 4.207 7.592 3.628 1.00 0.00 C ATOM 680 OH TYR A 53 2.869 7.359 3.399 1.00 0.00 O ATOM 0 H TYR A 53 8.463 7.109 1.896 1.00 0.00 H new ATOM 0 HA TYR A 53 10.346 7.481 4.160 1.00 0.00 H new ATOM 0 HB2 TYR A 53 8.541 8.402 5.431 1.00 0.00 H new ATOM 0 HB3 TYR A 53 8.649 9.292 3.925 1.00 0.00 H new ATOM 0 HD1 TYR A 53 7.069 8.165 1.964 1.00 0.00 H new ATOM 0 HD2 TYR A 53 6.394 7.898 6.162 1.00 0.00 H new ATOM 0 HE1 TYR A 53 4.686 7.752 1.554 1.00 0.00 H new ATOM 0 HE2 TYR A 53 4.012 7.479 5.751 1.00 0.00 H new ATOM 0 HH TYR A 53 2.697 7.362 2.434 1.00 0.00 H new ATOM 690 N ARG A 54 9.246 5.576 5.533 1.00 0.00 N ATOM 691 CA ARG A 54 8.917 4.282 6.130 1.00 0.00 C ATOM 692 C ARG A 54 7.419 3.985 6.012 1.00 0.00 C ATOM 693 O ARG A 54 6.576 4.856 6.227 1.00 0.00 O ATOM 694 CB ARG A 54 9.386 4.196 7.598 1.00 0.00 C ATOM 695 CG ARG A 54 8.788 5.226 8.568 1.00 0.00 C ATOM 696 CD ARG A 54 9.203 6.661 8.239 1.00 0.00 C ATOM 697 NE ARG A 54 9.253 7.525 9.423 1.00 0.00 N ATOM 698 CZ ARG A 54 8.386 8.506 9.685 1.00 0.00 C ATOM 699 NH1 ARG A 54 7.278 8.639 8.967 1.00 0.00 N ATOM 700 NH2 ARG A 54 8.604 9.329 10.703 1.00 0.00 N ATOM 0 H ARG A 54 9.722 6.220 6.165 1.00 0.00 H new ATOM 0 HA ARG A 54 9.457 3.519 5.570 1.00 0.00 H new ATOM 0 HB2 ARG A 54 9.154 3.199 7.973 1.00 0.00 H new ATOM 0 HB3 ARG A 54 10.471 4.299 7.617 1.00 0.00 H new ATOM 0 HG2 ARG A 54 7.701 5.153 8.544 1.00 0.00 H new ATOM 0 HG3 ARG A 54 9.101 4.986 9.584 1.00 0.00 H new ATOM 0 HD2 ARG A 54 10.183 6.650 7.761 1.00 0.00 H new ATOM 0 HD3 ARG A 54 8.501 7.081 7.518 1.00 0.00 H new ATOM 0 HE ARG A 54 10.004 7.365 10.094 1.00 0.00 H new ATOM 0 HH11 ARG A 54 7.082 7.988 8.206 1.00 0.00 H new ATOM 0 HH12 ARG A 54 6.622 9.392 9.176 1.00 0.00 H new ATOM 0 HH21 ARG A 54 9.434 9.212 11.285 1.00 0.00 H new ATOM 0 HH22 ARG A 54 7.942 10.079 10.904 1.00 0.00 H new ATOM 714 N CYS A 55 7.109 2.740 5.667 1.00 0.00 N ATOM 715 CA CYS A 55 5.748 2.328 5.333 1.00 0.00 C ATOM 716 C CYS A 55 4.780 2.469 6.516 1.00 0.00 C ATOM 717 O CYS A 55 4.903 1.758 7.516 1.00 0.00 O ATOM 718 CB CYS A 55 5.753 0.883 4.822 1.00 0.00 C ATOM 719 SG CYS A 55 7.101 -0.150 5.469 1.00 0.00 S ATOM 0 H CYS A 55 7.794 1.986 5.611 1.00 0.00 H new ATOM 0 HA CYS A 55 5.390 2.997 4.550 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.802 0.418 5.080 1.00 0.00 H new ATOM 0 HB3 CYS A 55 5.816 0.898 3.734 1.00 0.00 H new ATOM 0 HG CYS A 55 6.687 -0.797 6.518 1.00 0.00 H new ATOM 724 N PRO A 56 3.768 3.360 6.389 1.00 0.00 N ATOM 725 CA PRO A 56 2.778 3.602 7.451 1.00 0.00 C ATOM 726 C PRO A 56 1.886 2.384 7.704 1.00 0.00 C ATOM 727 O PRO A 56 1.168 2.322 8.703 1.00 0.00 O ATOM 728 CB PRO A 56 1.952 4.784 6.914 1.00 0.00 C ATOM 729 CG PRO A 56 2.120 4.723 5.435 1.00 0.00 C ATOM 730 CD PRO A 56 3.514 4.204 5.201 1.00 0.00 C ATOM 0 HA PRO A 56 3.252 3.806 8.411 1.00 0.00 H new ATOM 0 HB2 PRO A 56 0.903 4.695 7.197 1.00 0.00 H new ATOM 0 HB3 PRO A 56 2.311 5.732 7.314 1.00 0.00 H new ATOM 0 HG2 PRO A 56 1.377 4.065 4.984 1.00 0.00 H new ATOM 0 HG3 PRO A 56 1.989 5.707 4.986 1.00 0.00 H new ATOM 0 HD2 PRO A 56 3.579 3.628 4.278 1.00 0.00 H new ATOM 0 HD3 PRO A 56 4.237 5.016 5.122 1.00 0.00 H new ATOM 738 N LEU A 57 1.939 1.406 6.799 1.00 0.00 N ATOM 739 CA LEU A 57 1.152 0.189 6.945 1.00 0.00 C ATOM 740 C LEU A 57 1.825 -0.763 7.939 1.00 0.00 C ATOM 741 O LEU A 57 1.248 -1.778 8.318 1.00 0.00 O ATOM 742 CB LEU A 57 0.945 -0.500 5.582 1.00 0.00 C ATOM 743 CG LEU A 57 0.245 0.353 4.499 1.00 0.00 C ATOM 744 CD1 LEU A 57 1.216 1.348 3.864 1.00 0.00 C ATOM 745 CD2 LEU A 57 -0.402 -0.525 3.428 1.00 0.00 C ATOM 0 H LEU A 57 2.518 1.436 5.960 1.00 0.00 H new ATOM 0 HA LEU A 57 0.171 0.459 7.335 1.00 0.00 H new ATOM 0 HB2 LEU A 57 1.918 -0.811 5.201 1.00 0.00 H new ATOM 0 HB3 LEU A 57 0.360 -1.406 5.739 1.00 0.00 H new ATOM 0 HG LEU A 57 -0.545 0.918 4.993 1.00 0.00 H new ATOM 0 HD11 LEU A 57 0.694 1.933 3.107 1.00 0.00 H new ATOM 0 HD12 LEU A 57 1.607 2.015 4.632 1.00 0.00 H new ATOM 0 HD13 LEU A 57 2.040 0.806 3.400 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -0.885 0.107 2.683 1.00 0.00 H new ATOM 0 HD22 LEU A 57 0.363 -1.135 2.947 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -1.146 -1.174 3.890 1.00 0.00 H new ATOM 757 N CYS A 58 3.050 -0.422 8.355 1.00 0.00 N ATOM 758 CA CYS A 58 3.775 -1.205 9.363 1.00 0.00 C ATOM 759 C CYS A 58 3.173 -0.969 10.751 1.00 0.00 C ATOM 760 O CYS A 58 2.880 -1.915 11.482 1.00 0.00 O ATOM 761 CB CYS A 58 5.279 -0.859 9.351 1.00 0.00 C ATOM 762 SG CYS A 58 6.342 -2.173 8.671 1.00 0.00 S ATOM 0 H CYS A 58 3.560 0.391 8.009 1.00 0.00 H new ATOM 0 HA CYS A 58 3.674 -2.262 9.117 1.00 0.00 H new ATOM 0 HB2 CYS A 58 5.427 0.050 8.768 1.00 0.00 H new ATOM 0 HB3 CYS A 58 5.598 -0.640 10.370 1.00 0.00 H new ATOM 0 HG CYS A 58 5.905 -2.521 7.497 1.00 0.00 H new