USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 243 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 Single : A 7 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.189) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 151:sc= -0.0711 (180deg=-0.522) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0176 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0.24) USER MOD Single : A 37 LYS NZ :NH3+ 178:sc= 0.0866 (180deg=0.0849) USER MOD ----------------------------------------------------------------- ATOM 69 N CYS A 4 -10.001 2.856 6.895 1.00 0.00 N ATOM 70 CA CYS A 4 -8.794 2.587 6.066 1.00 0.00 C ATOM 71 C CYS A 4 -7.580 3.305 6.664 1.00 0.00 C ATOM 72 O CYS A 4 -7.634 3.827 7.760 1.00 0.00 O ATOM 73 CB CYS A 4 -9.040 3.091 4.650 1.00 0.00 C ATOM 74 SG CYS A 4 -9.727 4.761 4.718 1.00 0.00 S ATOM 0 HA CYS A 4 -8.597 1.515 6.047 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.108 3.092 4.086 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -9.727 2.424 4.129 1.00 0.00 H new ATOM 79 N ILE A 5 -6.486 3.336 5.951 1.00 0.00 N ATOM 80 CA ILE A 5 -5.268 4.021 6.477 1.00 0.00 C ATOM 81 C ILE A 5 -4.811 5.091 5.483 1.00 0.00 C ATOM 82 O ILE A 5 -4.311 4.789 4.417 1.00 0.00 O ATOM 83 CB ILE A 5 -4.149 2.998 6.672 1.00 0.00 C ATOM 84 CG1 ILE A 5 -4.534 2.027 7.788 1.00 0.00 C ATOM 85 CG2 ILE A 5 -2.857 3.723 7.053 1.00 0.00 C ATOM 86 CD1 ILE A 5 -4.437 0.590 7.271 1.00 0.00 C ATOM 0 H ILE A 5 -6.382 2.917 5.027 1.00 0.00 H new ATOM 0 HA ILE A 5 -5.503 4.490 7.433 1.00 0.00 H new ATOM 0 HB ILE A 5 -3.997 2.445 5.745 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -3.874 2.162 8.645 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -5.548 2.234 8.131 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -2.058 2.994 7.192 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -2.581 4.416 6.259 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -3.010 4.276 7.980 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -4.712 -0.102 8.067 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -5.115 0.460 6.427 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -3.415 0.387 6.950 1.00 0.00 H new ATOM 98 N ALA A 6 -4.985 6.340 5.821 1.00 0.00 N ATOM 99 CA ALA A 6 -4.571 7.431 4.901 1.00 0.00 C ATOM 100 C ALA A 6 -3.090 7.760 5.106 1.00 0.00 C ATOM 101 O ALA A 6 -2.577 8.719 4.565 1.00 0.00 O ATOM 102 CB ALA A 6 -5.408 8.676 5.188 1.00 0.00 C ATOM 0 H ALA A 6 -5.399 6.650 6.700 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.725 7.107 3.872 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.108 9.479 4.515 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -6.463 8.449 5.034 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -5.252 8.990 6.220 1.00 0.00 H new ATOM 108 N LYS A 7 -2.402 6.975 5.886 1.00 0.00 N ATOM 109 CA LYS A 7 -0.957 7.247 6.129 1.00 0.00 C ATOM 110 C LYS A 7 -0.115 6.634 5.006 1.00 0.00 C ATOM 111 O LYS A 7 -0.070 5.431 4.835 1.00 0.00 O ATOM 112 CB LYS A 7 -0.543 6.634 7.469 1.00 0.00 C ATOM 113 CG LYS A 7 -1.097 7.486 8.612 1.00 0.00 C ATOM 114 CD LYS A 7 -1.420 6.589 9.808 1.00 0.00 C ATOM 115 CE LYS A 7 -2.322 7.342 10.787 1.00 0.00 C ATOM 116 NZ LYS A 7 -1.627 8.572 11.261 1.00 0.00 N ATOM 0 H LYS A 7 -2.777 6.157 6.366 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.793 8.324 6.152 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.919 5.614 7.546 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.544 6.579 7.536 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.369 8.245 8.899 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.994 8.012 8.286 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.914 5.679 9.469 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.499 6.285 10.306 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.261 7.607 10.302 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.570 6.703 11.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.144 8.973 12.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.658 8.332 11.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.593 9.270 10.491 1.00 0.00 H new ATOM 130 N ASP A 8 0.559 7.453 4.241 1.00 0.00 N ATOM 131 CA ASP A 8 1.402 6.924 3.135 1.00 0.00 C ATOM 132 C ASP A 8 2.339 5.852 3.686 1.00 0.00 C ATOM 133 O ASP A 8 2.995 6.041 4.691 1.00 0.00 O ATOM 134 CB ASP A 8 2.231 8.063 2.536 1.00 0.00 C ATOM 135 CG ASP A 8 1.388 8.821 1.510 1.00 0.00 C ATOM 136 OD1 ASP A 8 0.616 8.180 0.816 1.00 0.00 O ATOM 137 OD2 ASP A 8 1.528 10.031 1.435 1.00 0.00 O ATOM 0 H ASP A 8 0.560 8.468 4.337 1.00 0.00 H new ATOM 0 HA ASP A 8 0.764 6.494 2.363 1.00 0.00 H new ATOM 0 HB2 ASP A 8 2.561 8.741 3.324 1.00 0.00 H new ATOM 0 HB3 ASP A 8 3.128 7.664 2.062 1.00 0.00 H new ATOM 142 N TYR A 9 2.403 4.723 3.040 1.00 0.00 N ATOM 143 CA TYR A 9 3.289 3.637 3.530 1.00 0.00 C ATOM 144 C TYR A 9 2.842 3.252 4.935 1.00 0.00 C ATOM 145 O TYR A 9 3.629 3.201 5.861 1.00 0.00 O ATOM 146 CB TYR A 9 4.726 4.145 3.570 1.00 0.00 C ATOM 147 CG TYR A 9 5.407 3.867 2.251 1.00 0.00 C ATOM 148 CD1 TYR A 9 5.154 4.691 1.147 1.00 0.00 C ATOM 149 CD2 TYR A 9 6.296 2.791 2.132 1.00 0.00 C ATOM 150 CE1 TYR A 9 5.789 4.439 -0.075 1.00 0.00 C ATOM 151 CE2 TYR A 9 6.932 2.541 0.911 1.00 0.00 C ATOM 152 CZ TYR A 9 6.678 3.364 -0.193 1.00 0.00 C ATOM 153 OH TYR A 9 7.306 3.115 -1.397 1.00 0.00 O ATOM 0 H TYR A 9 1.878 4.507 2.192 1.00 0.00 H new ATOM 0 HA TYR A 9 3.233 2.771 2.871 1.00 0.00 H new ATOM 0 HB2 TYR A 9 4.737 5.215 3.776 1.00 0.00 H new ATOM 0 HB3 TYR A 9 5.270 3.659 4.380 1.00 0.00 H new ATOM 0 HD1 TYR A 9 4.469 5.521 1.238 1.00 0.00 H new ATOM 0 HD2 TYR A 9 6.490 2.154 2.983 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.593 5.074 -0.926 1.00 0.00 H new ATOM 0 HE2 TYR A 9 7.619 1.713 0.820 1.00 0.00 H new ATOM 0 HH TYR A 9 7.890 2.334 -1.306 1.00 0.00 H new ATOM 163 N GLY A 10 1.576 2.996 5.103 1.00 0.00 N ATOM 164 CA GLY A 10 1.065 2.631 6.457 1.00 0.00 C ATOM 165 C GLY A 10 1.018 1.111 6.607 1.00 0.00 C ATOM 166 O GLY A 10 1.473 0.379 5.755 1.00 0.00 O ATOM 0 H GLY A 10 0.873 3.023 4.365 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.708 3.061 7.225 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.069 3.050 6.604 1.00 0.00 H new ATOM 170 N ARG A 11 0.464 0.632 7.686 1.00 0.00 N ATOM 171 CA ARG A 11 0.377 -0.839 7.892 1.00 0.00 C ATOM 172 C ARG A 11 -1.046 -1.294 7.566 1.00 0.00 C ATOM 173 O ARG A 11 -2.009 -0.642 7.918 1.00 0.00 O ATOM 174 CB ARG A 11 0.705 -1.176 9.347 1.00 0.00 C ATOM 175 CG ARG A 11 2.142 -0.755 9.658 1.00 0.00 C ATOM 176 CD ARG A 11 2.368 -0.781 11.170 1.00 0.00 C ATOM 177 NE ARG A 11 1.578 -1.892 11.770 1.00 0.00 N ATOM 178 CZ ARG A 11 0.676 -1.634 12.676 1.00 0.00 C ATOM 179 NH1 ARG A 11 -0.050 -0.553 12.582 1.00 0.00 N ATOM 180 NH2 ARG A 11 0.499 -2.454 13.675 1.00 0.00 N ATOM 0 H ARG A 11 0.067 1.198 8.436 1.00 0.00 H new ATOM 0 HA ARG A 11 1.089 -1.349 7.243 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.012 -0.664 10.015 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.583 -2.245 9.520 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.844 -1.427 9.164 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.331 0.246 9.269 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.428 -0.915 11.388 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.070 0.171 11.610 1.00 0.00 H new ATOM 0 HE ARG A 11 1.742 -2.854 11.473 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.089 0.088 11.801 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.756 -0.350 13.290 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.066 -3.298 13.748 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.207 -2.251 14.383 1.00 0.00 H new ATOM 194 N CYS A 12 -1.189 -2.394 6.884 1.00 0.00 N ATOM 195 CA CYS A 12 -2.555 -2.868 6.526 1.00 0.00 C ATOM 196 C CYS A 12 -2.540 -4.382 6.305 1.00 0.00 C ATOM 197 O CYS A 12 -1.582 -5.058 6.624 1.00 0.00 O ATOM 198 CB CYS A 12 -2.998 -2.174 5.240 1.00 0.00 C ATOM 199 SG CYS A 12 -1.607 -2.135 4.081 1.00 0.00 S ATOM 0 H CYS A 12 -0.423 -2.984 6.559 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.246 -2.633 7.336 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.842 -2.704 4.798 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.336 -1.161 5.456 1.00 0.00 H new ATOM 204 N LYS A 13 -3.599 -4.917 5.760 1.00 0.00 N ATOM 205 CA LYS A 13 -3.654 -6.384 5.514 1.00 0.00 C ATOM 206 C LYS A 13 -4.657 -6.673 4.394 1.00 0.00 C ATOM 207 O LYS A 13 -5.637 -5.976 4.230 1.00 0.00 O ATOM 208 CB LYS A 13 -4.098 -7.097 6.794 1.00 0.00 C ATOM 209 CG LYS A 13 -4.127 -8.607 6.557 1.00 0.00 C ATOM 210 CD LYS A 13 -2.871 -9.241 7.156 1.00 0.00 C ATOM 211 CE LYS A 13 -3.148 -9.648 8.605 1.00 0.00 C ATOM 212 NZ LYS A 13 -4.079 -10.810 8.625 1.00 0.00 N ATOM 0 H LYS A 13 -4.430 -4.399 5.474 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.668 -6.744 5.221 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.415 -6.860 7.610 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.086 -6.747 7.093 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.018 -9.040 7.011 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.179 -8.817 5.489 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.577 -10.113 6.572 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.041 -8.536 7.117 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.215 -9.907 9.106 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.582 -8.811 9.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.900 -11.383 9.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.061 -10.468 8.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.927 -11.392 7.776 1.00 0.00 H new ATOM 226 N TRP A 14 -4.419 -7.700 3.623 1.00 0.00 N ATOM 227 CA TRP A 14 -5.358 -8.041 2.515 1.00 0.00 C ATOM 228 C TRP A 14 -6.702 -8.463 3.095 1.00 0.00 C ATOM 229 O TRP A 14 -7.685 -8.598 2.393 1.00 0.00 O ATOM 230 CB TRP A 14 -4.769 -9.183 1.691 1.00 0.00 C ATOM 231 CG TRP A 14 -3.341 -8.871 1.386 1.00 0.00 C ATOM 232 CD1 TRP A 14 -2.753 -7.667 1.573 1.00 0.00 C ATOM 233 CD2 TRP A 14 -2.311 -9.742 0.853 1.00 0.00 C ATOM 234 NE1 TRP A 14 -1.441 -7.748 1.184 1.00 0.00 N ATOM 235 CE2 TRP A 14 -1.119 -8.999 0.735 1.00 0.00 C ATOM 236 CE3 TRP A 14 -2.294 -11.087 0.462 1.00 0.00 C ATOM 237 CZ2 TRP A 14 0.048 -9.555 0.252 1.00 0.00 C ATOM 238 CZ3 TRP A 14 -1.110 -11.666 -0.032 1.00 0.00 C ATOM 239 CH2 TRP A 14 0.063 -10.898 -0.137 1.00 0.00 C ATOM 0 H TRP A 14 -3.613 -8.319 3.713 1.00 0.00 H new ATOM 0 HA TRP A 14 -5.504 -7.170 1.877 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -4.841 -10.121 2.241 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.333 -9.311 0.767 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -3.238 -6.785 1.965 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -0.784 -6.969 1.225 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -3.192 -11.682 0.540 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 0.944 -8.957 0.175 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -1.103 -12.704 -0.331 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.971 -11.343 -0.516 1.00 0.00 H new ATOM 250 N GLY A 15 -6.746 -8.664 4.373 1.00 0.00 N ATOM 251 CA GLY A 15 -8.021 -9.074 5.026 1.00 0.00 C ATOM 252 C GLY A 15 -8.253 -8.217 6.271 1.00 0.00 C ATOM 253 O GLY A 15 -8.948 -8.610 7.186 1.00 0.00 O ATOM 0 H GLY A 15 -5.951 -8.563 5.004 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.852 -8.957 4.331 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.980 -10.128 5.299 1.00 0.00 H new ATOM 257 N GLY A 16 -7.671 -7.049 6.314 1.00 0.00 N ATOM 258 CA GLY A 16 -7.857 -6.169 7.503 1.00 0.00 C ATOM 259 C GLY A 16 -8.215 -4.753 7.047 1.00 0.00 C ATOM 260 O GLY A 16 -9.203 -4.539 6.373 1.00 0.00 O ATOM 0 H GLY A 16 -7.076 -6.667 5.579 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -8.646 -6.566 8.141 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.945 -6.150 8.099 1.00 0.00 H new ATOM 264 N THR A 17 -7.424 -3.782 7.418 1.00 0.00 N ATOM 265 CA THR A 17 -7.722 -2.379 7.016 1.00 0.00 C ATOM 266 C THR A 17 -7.041 -2.060 5.675 1.00 0.00 C ATOM 267 O THR A 17 -5.857 -2.284 5.520 1.00 0.00 O ATOM 268 CB THR A 17 -7.195 -1.428 8.086 1.00 0.00 C ATOM 269 OG1 THR A 17 -6.964 -2.149 9.289 1.00 0.00 O ATOM 270 CG2 THR A 17 -8.215 -0.318 8.337 1.00 0.00 C ATOM 0 H THR A 17 -6.583 -3.901 7.983 1.00 0.00 H new ATOM 0 HA THR A 17 -8.800 -2.258 6.908 1.00 0.00 H new ATOM 0 HB THR A 17 -6.260 -0.983 7.746 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.624 -1.539 9.976 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.835 0.359 9.102 1.00 0.00 H new ATOM 0 HG22 THR A 17 -8.385 0.236 7.414 1.00 0.00 H new ATOM 0 HG23 THR A 17 -9.154 -0.756 8.675 1.00 0.00 H new ATOM 278 N PRO A 18 -7.809 -1.539 4.748 1.00 0.00 N ATOM 279 CA PRO A 18 -7.302 -1.169 3.413 1.00 0.00 C ATOM 280 C PRO A 18 -6.587 0.189 3.480 1.00 0.00 C ATOM 281 O PRO A 18 -6.095 0.587 4.517 1.00 0.00 O ATOM 282 CB PRO A 18 -8.577 -1.082 2.564 1.00 0.00 C ATOM 283 CG PRO A 18 -9.745 -0.839 3.548 1.00 0.00 C ATOM 284 CD PRO A 18 -9.250 -1.276 4.939 1.00 0.00 C ATOM 0 HA PRO A 18 -6.576 -1.875 3.009 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -8.506 -0.271 1.839 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -8.730 -2.002 1.999 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -10.035 0.212 3.553 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -10.625 -1.411 3.253 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -9.417 -0.497 5.683 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -9.774 -2.166 5.286 1.00 0.00 H new ATOM 292 N CYS A 19 -6.541 0.912 2.391 1.00 0.00 N ATOM 293 CA CYS A 19 -5.887 2.233 2.393 1.00 0.00 C ATOM 294 C CYS A 19 -6.967 3.276 2.143 1.00 0.00 C ATOM 295 O CYS A 19 -7.978 3.012 1.525 1.00 0.00 O ATOM 296 CB CYS A 19 -4.832 2.307 1.282 1.00 0.00 C ATOM 297 SG CYS A 19 -4.100 0.672 1.004 1.00 0.00 S ATOM 0 H CYS A 19 -6.937 0.630 1.494 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.388 2.407 3.346 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.288 2.671 0.361 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.054 3.020 1.556 1.00 0.00 H new ATOM 302 N CYS A 20 -6.759 4.449 2.627 1.00 0.00 N ATOM 303 CA CYS A 20 -7.757 5.532 2.445 1.00 0.00 C ATOM 304 C CYS A 20 -7.490 6.220 1.125 1.00 0.00 C ATOM 305 O CYS A 20 -8.205 6.061 0.156 1.00 0.00 O ATOM 306 CB CYS A 20 -7.594 6.579 3.546 1.00 0.00 C ATOM 307 SG CYS A 20 -8.129 5.917 5.145 1.00 0.00 S ATOM 0 H CYS A 20 -5.927 4.717 3.152 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.758 5.102 2.476 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.551 6.891 3.607 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.178 7.466 3.300 1.00 0.00 H new ATOM 312 N ARG A 21 -6.459 7.009 1.112 1.00 0.00 N ATOM 313 CA ARG A 21 -6.091 7.766 -0.103 1.00 0.00 C ATOM 314 C ARG A 21 -6.365 6.932 -1.358 1.00 0.00 C ATOM 315 O ARG A 21 -6.658 7.461 -2.413 1.00 0.00 O ATOM 316 CB ARG A 21 -4.608 8.134 -0.047 1.00 0.00 C ATOM 317 CG ARG A 21 -4.462 9.606 0.345 1.00 0.00 C ATOM 318 CD ARG A 21 -5.162 10.481 -0.696 1.00 0.00 C ATOM 319 NE ARG A 21 -4.222 11.532 -1.178 1.00 0.00 N ATOM 320 CZ ARG A 21 -4.625 12.768 -1.284 1.00 0.00 C ATOM 321 NH1 ARG A 21 -4.776 13.499 -0.214 1.00 0.00 N ATOM 322 NH2 ARG A 21 -4.877 13.273 -2.461 1.00 0.00 N ATOM 0 H ARG A 21 -5.844 7.162 1.911 1.00 0.00 H new ATOM 0 HA ARG A 21 -6.694 8.673 -0.147 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.092 7.501 0.676 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -4.141 7.957 -1.016 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.896 9.776 1.330 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.407 9.873 0.411 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.500 9.869 -1.533 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -6.048 10.943 -0.261 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.264 11.285 -1.425 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.579 13.104 0.706 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.091 14.466 -0.297 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -4.759 12.701 -3.297 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -5.192 14.239 -2.544 1.00 0.00 H new ATOM 336 N GLY A 22 -6.270 5.636 -1.257 1.00 0.00 N ATOM 337 CA GLY A 22 -6.523 4.776 -2.446 1.00 0.00 C ATOM 338 C GLY A 22 -5.261 3.977 -2.772 1.00 0.00 C ATOM 339 O GLY A 22 -5.056 3.549 -3.891 1.00 0.00 O ATOM 0 H GLY A 22 -6.028 5.135 -0.402 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.354 4.099 -2.249 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.808 5.391 -3.300 1.00 0.00 H new ATOM 343 N ARG A 23 -4.415 3.772 -1.801 1.00 0.00 N ATOM 344 CA ARG A 23 -3.165 3.002 -2.049 1.00 0.00 C ATOM 345 C ARG A 23 -3.479 1.505 -2.033 1.00 0.00 C ATOM 346 O ARG A 23 -4.594 1.097 -1.775 1.00 0.00 O ATOM 347 CB ARG A 23 -2.148 3.315 -0.952 1.00 0.00 C ATOM 348 CG ARG A 23 -1.841 4.814 -0.949 1.00 0.00 C ATOM 349 CD ARG A 23 -0.688 5.094 0.015 1.00 0.00 C ATOM 350 NE ARG A 23 -1.210 5.781 1.229 1.00 0.00 N ATOM 351 CZ ARG A 23 -1.725 6.977 1.134 1.00 0.00 C ATOM 352 NH1 ARG A 23 -1.632 7.642 0.015 1.00 0.00 N ATOM 353 NH2 ARG A 23 -2.333 7.506 2.160 1.00 0.00 N ATOM 0 H ARG A 23 -4.536 4.105 -0.845 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.754 3.280 -3.019 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.540 3.012 0.019 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.233 2.746 -1.118 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.578 5.145 -1.954 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.725 5.377 -0.649 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.199 4.161 0.294 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.064 5.715 -0.472 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.165 5.316 2.136 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -1.157 7.227 -0.787 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.035 8.576 -0.058 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.405 6.985 3.034 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -2.736 8.440 2.088 1.00 0.00 H new ATOM 367 N GLY A 24 -2.503 0.682 -2.301 1.00 0.00 N ATOM 368 CA GLY A 24 -2.745 -0.786 -2.293 1.00 0.00 C ATOM 369 C GLY A 24 -1.853 -1.439 -1.243 1.00 0.00 C ATOM 370 O GLY A 24 -0.657 -1.229 -1.207 1.00 0.00 O ATOM 0 H GLY A 24 -1.549 0.964 -2.525 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.793 -0.992 -2.075 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.535 -1.206 -3.277 1.00 0.00 H new ATOM 374 N CYS A 25 -2.428 -2.233 -0.389 1.00 0.00 N ATOM 375 CA CYS A 25 -1.619 -2.905 0.663 1.00 0.00 C ATOM 376 C CYS A 25 -0.676 -3.906 0.004 1.00 0.00 C ATOM 377 O CYS A 25 -1.031 -5.039 -0.254 1.00 0.00 O ATOM 378 CB CYS A 25 -2.541 -3.629 1.633 1.00 0.00 C ATOM 379 SG CYS A 25 -1.662 -3.943 3.182 1.00 0.00 S ATOM 0 H CYS A 25 -3.425 -2.447 -0.373 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.039 -2.162 1.211 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.430 -3.028 1.823 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.879 -4.569 1.197 1.00 0.00 H new ATOM 384 N ILE A 26 0.520 -3.487 -0.279 1.00 0.00 N ATOM 385 CA ILE A 26 1.497 -4.390 -0.932 1.00 0.00 C ATOM 386 C ILE A 26 2.479 -4.917 0.122 1.00 0.00 C ATOM 387 O ILE A 26 3.038 -4.165 0.894 1.00 0.00 O ATOM 388 CB ILE A 26 2.230 -3.591 -2.024 1.00 0.00 C ATOM 389 CG1 ILE A 26 1.547 -3.835 -3.371 1.00 0.00 C ATOM 390 CG2 ILE A 26 3.695 -4.015 -2.118 1.00 0.00 C ATOM 391 CD1 ILE A 26 0.045 -3.580 -3.237 1.00 0.00 C ATOM 0 H ILE A 26 0.866 -2.547 -0.083 1.00 0.00 H new ATOM 0 HA ILE A 26 0.999 -5.246 -1.388 1.00 0.00 H new ATOM 0 HB ILE A 26 2.190 -2.533 -1.767 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.972 -3.178 -4.130 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.725 -4.859 -3.700 1.00 0.00 H new ATOM 0 HG21 ILE A 26 4.192 -3.436 -2.897 1.00 0.00 H new ATOM 0 HG22 ILE A 26 4.188 -3.836 -1.162 1.00 0.00 H new ATOM 0 HG23 ILE A 26 3.752 -5.076 -2.362 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -0.441 -3.754 -4.197 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.374 -4.255 -2.491 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.123 -2.548 -2.927 1.00 0.00 H new ATOM 403 N CYS A 27 2.694 -6.204 0.155 1.00 0.00 N ATOM 404 CA CYS A 27 3.640 -6.776 1.153 1.00 0.00 C ATOM 405 C CYS A 27 4.929 -7.196 0.445 1.00 0.00 C ATOM 406 O CYS A 27 5.111 -6.957 -0.732 1.00 0.00 O ATOM 407 CB CYS A 27 3.006 -7.999 1.817 1.00 0.00 C ATOM 408 SG CYS A 27 1.337 -7.585 2.379 1.00 0.00 S ATOM 0 H CYS A 27 2.255 -6.884 -0.466 1.00 0.00 H new ATOM 0 HA CYS A 27 3.865 -6.026 1.912 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.968 -8.830 1.112 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.615 -8.324 2.661 1.00 0.00 H new ATOM 413 N SER A 28 5.823 -7.826 1.154 1.00 0.00 N ATOM 414 CA SER A 28 7.098 -8.269 0.525 1.00 0.00 C ATOM 415 C SER A 28 6.966 -9.729 0.100 1.00 0.00 C ATOM 416 O SER A 28 7.933 -10.461 0.040 1.00 0.00 O ATOM 417 CB SER A 28 8.232 -8.141 1.536 1.00 0.00 C ATOM 418 OG SER A 28 8.646 -6.782 1.615 1.00 0.00 O ATOM 0 H SER A 28 5.726 -8.054 2.143 1.00 0.00 H new ATOM 0 HA SER A 28 7.312 -7.649 -0.345 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.902 -8.489 2.515 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.071 -8.771 1.240 1.00 0.00 H new ATOM 0 HG SER A 28 9.374 -6.699 2.266 1.00 0.00 H new ATOM 424 N ILE A 29 5.769 -10.154 -0.189 1.00 0.00 N ATOM 425 CA ILE A 29 5.540 -11.559 -0.609 1.00 0.00 C ATOM 426 C ILE A 29 6.139 -12.516 0.426 1.00 0.00 C ATOM 427 O ILE A 29 6.402 -13.668 0.145 1.00 0.00 O ATOM 428 CB ILE A 29 6.144 -11.778 -2.000 1.00 0.00 C ATOM 429 CG1 ILE A 29 5.181 -12.643 -2.811 1.00 0.00 C ATOM 430 CG2 ILE A 29 7.519 -12.459 -1.922 1.00 0.00 C ATOM 431 CD1 ILE A 29 5.879 -13.161 -4.070 1.00 0.00 C ATOM 0 H ILE A 29 4.929 -9.577 -0.151 1.00 0.00 H new ATOM 0 HA ILE A 29 4.471 -11.763 -0.667 1.00 0.00 H new ATOM 0 HB ILE A 29 6.289 -10.809 -2.478 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.834 -13.481 -2.206 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.301 -12.062 -3.086 1.00 0.00 H new ATOM 0 HG21 ILE A 29 7.914 -12.597 -2.928 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.202 -11.835 -1.346 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.417 -13.429 -1.436 1.00 0.00 H new ATOM 0 HD11 ILE A 29 5.186 -13.777 -4.643 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.204 -12.317 -4.679 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.746 -13.758 -3.786 1.00 0.00 H new ATOM 443 N MET A 30 6.350 -12.045 1.624 1.00 0.00 N ATOM 444 CA MET A 30 6.924 -12.923 2.681 1.00 0.00 C ATOM 445 C MET A 30 6.014 -12.896 3.909 1.00 0.00 C ATOM 446 O MET A 30 6.412 -13.265 4.997 1.00 0.00 O ATOM 447 CB MET A 30 8.316 -12.418 3.063 1.00 0.00 C ATOM 448 CG MET A 30 9.359 -13.457 2.650 1.00 0.00 C ATOM 449 SD MET A 30 10.965 -13.018 3.360 1.00 0.00 S ATOM 450 CE MET A 30 11.975 -14.094 2.312 1.00 0.00 C ATOM 0 H MET A 30 6.149 -11.089 1.917 1.00 0.00 H new ATOM 0 HA MET A 30 7.001 -13.944 2.307 1.00 0.00 H new ATOM 0 HB2 MET A 30 8.518 -11.467 2.571 1.00 0.00 H new ATOM 0 HB3 MET A 30 8.369 -12.239 4.137 1.00 0.00 H new ATOM 0 HG2 MET A 30 9.057 -14.447 2.992 1.00 0.00 H new ATOM 0 HG3 MET A 30 9.431 -13.504 1.563 1.00 0.00 H new ATOM 0 HE1 MET A 30 13.025 -13.983 2.582 1.00 0.00 H new ATOM 0 HE2 MET A 30 11.671 -15.131 2.455 1.00 0.00 H new ATOM 0 HE3 MET A 30 11.838 -13.817 1.267 1.00 0.00 H new ATOM 460 N GLY A 31 4.795 -12.461 3.743 1.00 0.00 N ATOM 461 CA GLY A 31 3.858 -12.410 4.900 1.00 0.00 C ATOM 462 C GLY A 31 4.288 -11.294 5.854 1.00 0.00 C ATOM 463 O GLY A 31 3.911 -11.274 7.009 1.00 0.00 O ATOM 0 H GLY A 31 4.408 -12.139 2.856 1.00 0.00 H new ATOM 0 HA2 GLY A 31 2.841 -12.233 4.551 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.854 -13.367 5.421 1.00 0.00 H new ATOM 467 N THR A 32 5.077 -10.368 5.382 1.00 0.00 N ATOM 468 CA THR A 32 5.533 -9.260 6.263 1.00 0.00 C ATOM 469 C THR A 32 5.722 -7.988 5.434 1.00 0.00 C ATOM 470 O THR A 32 5.688 -8.013 4.220 1.00 0.00 O ATOM 471 CB THR A 32 6.861 -9.648 6.908 1.00 0.00 C ATOM 472 OG1 THR A 32 7.315 -10.873 6.349 1.00 0.00 O ATOM 473 CG2 THR A 32 6.667 -9.813 8.414 1.00 0.00 C ATOM 0 H THR A 32 5.425 -10.332 4.424 1.00 0.00 H new ATOM 0 HA THR A 32 4.787 -9.078 7.036 1.00 0.00 H new ATOM 0 HB THR A 32 7.599 -8.868 6.723 1.00 0.00 H new ATOM 0 HG1 THR A 32 8.168 -11.124 6.760 1.00 0.00 H new ATOM 0 HG21 THR A 32 7.615 -10.090 8.875 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.317 -8.873 8.841 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.930 -10.594 8.603 1.00 0.00 H new ATOM 481 N ASN A 33 5.926 -6.875 6.084 1.00 0.00 N ATOM 482 CA ASN A 33 6.122 -5.599 5.339 1.00 0.00 C ATOM 483 C ASN A 33 4.808 -5.184 4.677 1.00 0.00 C ATOM 484 O ASN A 33 4.781 -4.347 3.798 1.00 0.00 O ATOM 485 CB ASN A 33 7.198 -5.789 4.268 1.00 0.00 C ATOM 486 CG ASN A 33 8.111 -4.562 4.239 1.00 0.00 C ATOM 487 OD1 ASN A 33 7.655 -3.456 4.024 1.00 0.00 O ATOM 488 ND2 ASN A 33 9.390 -4.710 4.450 1.00 0.00 N ATOM 0 H ASN A 33 5.965 -6.794 7.100 1.00 0.00 H new ATOM 0 HA ASN A 33 6.438 -4.821 6.034 1.00 0.00 H new ATOM 0 HB2 ASN A 33 7.782 -6.685 4.479 1.00 0.00 H new ATOM 0 HB3 ASN A 33 6.734 -5.933 3.292 1.00 0.00 H new ATOM 0 HD21 ASN A 33 10.007 -3.898 4.435 1.00 0.00 H new ATOM 0 HD22 ASN A 33 9.773 -5.638 4.630 1.00 0.00 H new ATOM 495 N CYS A 34 3.715 -5.757 5.097 1.00 0.00 N ATOM 496 CA CYS A 34 2.405 -5.386 4.496 1.00 0.00 C ATOM 497 C CYS A 34 2.119 -3.915 4.802 1.00 0.00 C ATOM 498 O CYS A 34 1.882 -3.543 5.934 1.00 0.00 O ATOM 499 CB CYS A 34 1.301 -6.259 5.095 1.00 0.00 C ATOM 500 SG CYS A 34 1.385 -7.916 4.371 1.00 0.00 S ATOM 0 H CYS A 34 3.673 -6.465 5.830 1.00 0.00 H new ATOM 0 HA CYS A 34 2.436 -5.540 3.417 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.415 -6.317 6.177 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.325 -5.814 4.901 1.00 0.00 H new ATOM 505 N GLU A 35 2.148 -3.070 3.807 1.00 0.00 N ATOM 506 CA GLU A 35 1.891 -1.632 4.053 1.00 0.00 C ATOM 507 C GLU A 35 1.114 -1.023 2.883 1.00 0.00 C ATOM 508 O GLU A 35 1.236 -1.451 1.752 1.00 0.00 O ATOM 509 CB GLU A 35 3.225 -0.900 4.207 1.00 0.00 C ATOM 510 CG GLU A 35 4.012 -1.500 5.374 1.00 0.00 C ATOM 511 CD GLU A 35 5.411 -0.882 5.418 1.00 0.00 C ATOM 512 OE1 GLU A 35 5.951 -0.612 4.358 1.00 0.00 O ATOM 513 OE2 GLU A 35 5.917 -0.690 6.511 1.00 0.00 O ATOM 0 H GLU A 35 2.339 -3.318 2.836 1.00 0.00 H new ATOM 0 HA GLU A 35 1.301 -1.529 4.963 1.00 0.00 H new ATOM 0 HB2 GLU A 35 3.803 -0.981 3.287 1.00 0.00 H new ATOM 0 HB3 GLU A 35 3.050 0.162 4.382 1.00 0.00 H new ATOM 0 HG2 GLU A 35 3.490 -1.313 6.313 1.00 0.00 H new ATOM 0 HG3 GLU A 35 4.084 -2.582 5.260 1.00 0.00 H new ATOM 520 N CYS A 36 0.330 -0.012 3.148 1.00 0.00 N ATOM 521 CA CYS A 36 -0.439 0.645 2.055 1.00 0.00 C ATOM 522 C CYS A 36 0.476 1.648 1.357 1.00 0.00 C ATOM 523 O CYS A 36 0.904 2.624 1.950 1.00 0.00 O ATOM 524 CB CYS A 36 -1.648 1.385 2.637 1.00 0.00 C ATOM 525 SG CYS A 36 -3.078 0.276 2.701 1.00 0.00 S ATOM 0 H CYS A 36 0.190 0.387 4.076 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.791 -0.107 1.349 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.415 1.750 3.637 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.880 2.257 2.026 1.00 0.00 H new ATOM 530 N LYS A 37 0.793 1.413 0.111 1.00 0.00 N ATOM 531 CA LYS A 37 1.692 2.342 -0.623 1.00 0.00 C ATOM 532 C LYS A 37 0.973 2.890 -1.862 1.00 0.00 C ATOM 533 O LYS A 37 0.228 2.180 -2.508 1.00 0.00 O ATOM 534 CB LYS A 37 2.938 1.579 -1.060 1.00 0.00 C ATOM 535 CG LYS A 37 3.965 1.580 0.071 1.00 0.00 C ATOM 536 CD LYS A 37 4.966 0.443 -0.147 1.00 0.00 C ATOM 537 CE LYS A 37 4.274 -0.899 0.092 1.00 0.00 C ATOM 538 NZ LYS A 37 5.284 -1.903 0.529 1.00 0.00 N ATOM 0 H LYS A 37 0.465 0.613 -0.430 1.00 0.00 H new ATOM 0 HA LYS A 37 1.969 3.172 0.026 1.00 0.00 H new ATOM 0 HB2 LYS A 37 2.675 0.555 -1.325 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.364 2.039 -1.952 1.00 0.00 H new ATOM 0 HG2 LYS A 37 4.486 2.537 0.102 1.00 0.00 H new ATOM 0 HG3 LYS A 37 3.464 1.459 1.031 1.00 0.00 H new ATOM 0 HD2 LYS A 37 5.363 0.484 -1.161 1.00 0.00 H new ATOM 0 HD3 LYS A 37 5.812 0.554 0.531 1.00 0.00 H new ATOM 0 HE2 LYS A 37 3.499 -0.792 0.851 1.00 0.00 H new ATOM 0 HE3 LYS A 37 3.782 -1.235 -0.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 4.811 -2.808 0.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 5.989 -2.036 -0.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 5.758 -1.566 1.391 1.00 0.00 H new ATOM 552 N PRO A 38 1.220 4.142 -2.158 1.00 0.00 N ATOM 553 CA PRO A 38 0.612 4.821 -3.311 1.00 0.00 C ATOM 554 C PRO A 38 1.327 4.428 -4.608 1.00 0.00 C ATOM 555 O PRO A 38 2.071 5.202 -5.176 1.00 0.00 O ATOM 556 CB PRO A 38 0.822 6.307 -3.007 1.00 0.00 C ATOM 557 CG PRO A 38 2.009 6.384 -2.020 1.00 0.00 C ATOM 558 CD PRO A 38 2.126 4.995 -1.368 1.00 0.00 C ATOM 0 HA PRO A 38 -0.437 4.561 -3.452 1.00 0.00 H new ATOM 0 HB2 PRO A 38 1.038 6.864 -3.919 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.076 6.745 -2.571 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.930 6.647 -2.541 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.838 7.153 -1.267 1.00 0.00 H new ATOM 0 HD2 PRO A 38 3.151 4.625 -1.402 1.00 0.00 H new ATOM 0 HD3 PRO A 38 1.832 5.022 -0.319 1.00 0.00 H new