USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 232 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.316 K(o=-0.32,f=-4!) USER MOD Single : A 15 GLN : amide:sc= -0.251 K(o=-0.25,f=-1.2!) USER MOD Single : A 18 LYS NZ :NH3+ 146:sc= -0.0969 (180deg=-0.502) USER MOD Single : A 19 SER OG : rot -131:sc= 0.828 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 167:sc=-0.00724 (180deg=-0.133) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 153:sc= 1.85 USER MOD Single : A 32 LYS NZ :NH3+ -164:sc= -0.0325 (180deg=-0.236) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 2 3.730 -1.782 -0.287 1.00 0.00 N ATOM 17 CA CYS A 2 4.520 -3.007 -0.293 1.00 0.00 C ATOM 18 C CYS A 2 4.188 -3.874 0.918 1.00 0.00 C ATOM 19 O CYS A 2 3.830 -3.365 1.981 1.00 0.00 O ATOM 20 CB CYS A 2 6.014 -2.676 -0.303 1.00 0.00 C ATOM 21 SG CYS A 2 6.499 -1.398 0.901 1.00 0.00 S ATOM 0 HA CYS A 2 4.273 -3.565 -1.196 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.578 -3.586 -0.099 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.295 -2.344 -1.302 1.00 0.00 H new ATOM 26 N LEU A 3 4.309 -5.186 0.750 1.00 0.00 N ATOM 27 CA LEU A 3 4.022 -6.125 1.829 1.00 0.00 C ATOM 28 C LEU A 3 4.953 -5.893 3.015 1.00 0.00 C ATOM 29 O LEU A 3 6.058 -6.434 3.063 1.00 0.00 O ATOM 30 CB LEU A 3 4.162 -7.565 1.330 1.00 0.00 C ATOM 31 CG LEU A 3 5.406 -7.867 0.494 1.00 0.00 C ATOM 32 CD1 LEU A 3 6.413 -8.667 1.305 1.00 0.00 C ATOM 33 CD2 LEU A 3 5.026 -8.615 -0.775 1.00 0.00 C ATOM 0 H LEU A 3 4.604 -5.624 -0.123 1.00 0.00 H new ATOM 0 HA LEU A 3 2.996 -5.959 2.158 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.159 -8.230 2.194 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.281 -7.810 0.736 1.00 0.00 H new ATOM 0 HG LEU A 3 5.868 -6.922 0.210 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.292 -8.872 0.694 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.709 -8.095 2.184 1.00 0.00 H new ATOM 0 HD13 LEU A 3 5.962 -9.608 1.619 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.923 -8.822 -1.358 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.540 -9.554 -0.512 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.342 -8.005 -1.366 1.00 0.00 H new ATOM 45 N GLU A 4 4.499 -5.088 3.970 1.00 0.00 N ATOM 46 CA GLU A 4 5.291 -4.786 5.156 1.00 0.00 C ATOM 47 C GLU A 4 4.994 -5.779 6.276 1.00 0.00 C ATOM 48 O GLU A 4 5.482 -6.910 6.262 1.00 0.00 O ATOM 49 CB GLU A 4 5.010 -3.361 5.635 1.00 0.00 C ATOM 50 CG GLU A 4 5.635 -2.289 4.758 1.00 0.00 C ATOM 51 CD GLU A 4 5.575 -0.911 5.388 1.00 0.00 C ATOM 52 OE1 GLU A 4 5.942 -0.785 6.575 1.00 0.00 O ATOM 53 OE2 GLU A 4 5.160 0.041 4.695 1.00 0.00 O ATOM 0 H GLU A 4 3.586 -4.633 3.945 1.00 0.00 H new ATOM 0 HA GLU A 4 6.344 -4.870 4.889 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.932 -3.205 5.672 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.383 -3.249 6.653 1.00 0.00 H new ATOM 0 HG2 GLU A 4 6.675 -2.548 4.559 1.00 0.00 H new ATOM 0 HG3 GLU A 4 5.122 -2.267 3.796 1.00 0.00 H new ATOM 60 N ILE A 5 4.193 -5.348 7.244 1.00 0.00 N ATOM 61 CA ILE A 5 3.831 -6.198 8.370 1.00 0.00 C ATOM 62 C ILE A 5 2.561 -6.991 8.076 1.00 0.00 C ATOM 63 O ILE A 5 1.624 -6.477 7.465 1.00 0.00 O ATOM 64 CB ILE A 5 3.620 -5.373 9.654 1.00 0.00 C ATOM 65 CG1 ILE A 5 3.511 -6.297 10.868 1.00 0.00 C ATOM 66 CG2 ILE A 5 2.377 -4.505 9.528 1.00 0.00 C ATOM 67 CD1 ILE A 5 4.816 -6.475 11.612 1.00 0.00 C ATOM 0 H ILE A 5 3.782 -4.415 7.271 1.00 0.00 H new ATOM 0 HA ILE A 5 4.661 -6.888 8.522 1.00 0.00 H new ATOM 0 HB ILE A 5 4.482 -4.720 9.794 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.764 -5.897 11.553 1.00 0.00 H new ATOM 0 HG13 ILE A 5 3.153 -7.273 10.540 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.242 -3.928 10.443 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.492 -3.825 8.684 1.00 0.00 H new ATOM 0 HG23 ILE A 5 1.505 -5.139 9.366 1.00 0.00 H new ATOM 0 HD11 ILE A 5 4.663 -7.142 12.460 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.561 -6.904 10.942 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.165 -5.507 11.970 1.00 0.00 H new ATOM 79 N PHE A 6 2.538 -8.244 8.515 1.00 0.00 N ATOM 80 CA PHE A 6 1.383 -9.109 8.299 1.00 0.00 C ATOM 81 C PHE A 6 1.024 -9.176 6.818 1.00 0.00 C ATOM 82 O PHE A 6 -0.091 -9.551 6.454 1.00 0.00 O ATOM 83 CB PHE A 6 0.184 -8.603 9.104 1.00 0.00 C ATOM 84 CG PHE A 6 0.457 -8.484 10.576 1.00 0.00 C ATOM 85 CD1 PHE A 6 0.700 -9.612 11.343 1.00 0.00 C ATOM 86 CD2 PHE A 6 0.471 -7.244 11.193 1.00 0.00 C ATOM 87 CE1 PHE A 6 0.953 -9.506 12.698 1.00 0.00 C ATOM 88 CE2 PHE A 6 0.723 -7.131 12.548 1.00 0.00 C ATOM 89 CZ PHE A 6 0.963 -8.264 13.301 1.00 0.00 C ATOM 0 H PHE A 6 3.305 -8.684 9.023 1.00 0.00 H new ATOM 0 HA PHE A 6 1.642 -10.112 8.638 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.117 -7.629 8.719 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.657 -9.280 8.952 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.692 -10.586 10.877 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.283 -6.355 10.609 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.143 -10.393 13.284 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.732 -6.158 13.017 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.158 -8.178 14.360 1.00 0.00 H new ATOM 99 N LYS A 7 1.976 -8.809 5.967 1.00 0.00 N ATOM 100 CA LYS A 7 1.763 -8.828 4.525 1.00 0.00 C ATOM 101 C LYS A 7 2.398 -10.064 3.897 1.00 0.00 C ATOM 102 O LYS A 7 3.570 -10.359 4.131 1.00 0.00 O ATOM 103 CB LYS A 7 2.342 -7.564 3.886 1.00 0.00 C ATOM 104 CG LYS A 7 1.786 -6.277 4.471 1.00 0.00 C ATOM 105 CD LYS A 7 0.314 -6.415 4.822 1.00 0.00 C ATOM 106 CE LYS A 7 -0.311 -5.065 5.142 1.00 0.00 C ATOM 107 NZ LYS A 7 -0.740 -4.347 3.909 1.00 0.00 N ATOM 0 H LYS A 7 2.904 -8.494 6.252 1.00 0.00 H new ATOM 0 HA LYS A 7 0.689 -8.861 4.343 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.425 -7.570 4.006 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.140 -7.583 2.815 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.350 -6.008 5.364 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.916 -5.465 3.756 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.218 -6.876 3.990 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.204 -7.081 5.678 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.171 -5.209 5.797 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.407 -4.453 5.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.161 -3.432 4.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.085 -4.187 3.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.444 -4.920 3.401 1.00 0.00 H new ATOM 121 N ALA A 8 1.617 -10.784 3.097 1.00 0.00 N ATOM 122 CA ALA A 8 2.105 -11.986 2.432 1.00 0.00 C ATOM 123 C ALA A 8 3.247 -11.660 1.476 1.00 0.00 C ATOM 124 O ALA A 8 3.220 -10.641 0.785 1.00 0.00 O ATOM 125 CB ALA A 8 0.971 -12.674 1.688 1.00 0.00 C ATOM 0 H ALA A 8 0.644 -10.555 2.894 1.00 0.00 H new ATOM 0 HA ALA A 8 2.488 -12.663 3.195 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.349 -13.570 1.196 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.188 -12.951 2.394 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.562 -11.995 0.940 1.00 0.00 H new ATOM 131 N CYS A 9 4.251 -12.530 1.442 1.00 0.00 N ATOM 132 CA CYS A 9 5.404 -12.334 0.572 1.00 0.00 C ATOM 133 C CYS A 9 5.426 -13.374 -0.544 1.00 0.00 C ATOM 134 O CYS A 9 5.261 -14.568 -0.297 1.00 0.00 O ATOM 135 CB CYS A 9 6.700 -12.411 1.382 1.00 0.00 C ATOM 136 SG CYS A 9 6.886 -13.949 2.341 1.00 0.00 S ATOM 0 H CYS A 9 4.289 -13.378 2.007 1.00 0.00 H new ATOM 0 HA CYS A 9 5.324 -11.345 0.121 1.00 0.00 H new ATOM 0 HB2 CYS A 9 7.547 -12.314 0.703 1.00 0.00 H new ATOM 0 HB3 CYS A 9 6.740 -11.562 2.065 1.00 0.00 H new ATOM 141 N ASN A 10 5.631 -12.912 -1.773 1.00 0.00 N ATOM 142 CA ASN A 10 5.674 -13.802 -2.928 1.00 0.00 C ATOM 143 C ASN A 10 6.981 -14.588 -2.959 1.00 0.00 C ATOM 144 O ASN A 10 8.023 -14.128 -2.493 1.00 0.00 O ATOM 145 CB ASN A 10 5.517 -13.001 -4.222 1.00 0.00 C ATOM 146 CG ASN A 10 6.656 -12.024 -4.439 1.00 0.00 C ATOM 147 OD1 ASN A 10 7.394 -11.697 -3.510 1.00 0.00 O ATOM 148 ND2 ASN A 10 6.804 -11.553 -5.672 1.00 0.00 N ATOM 0 H ASN A 10 5.770 -11.926 -1.995 1.00 0.00 H new ATOM 0 HA ASN A 10 4.847 -14.507 -2.843 1.00 0.00 H new ATOM 0 HB2 ASN A 10 5.465 -13.688 -5.067 1.00 0.00 H new ATOM 0 HB3 ASN A 10 4.574 -12.455 -4.196 1.00 0.00 H new ATOM 0 HD21 ASN A 10 7.553 -10.893 -5.879 1.00 0.00 H new ATOM 0 HD22 ASN A 10 6.169 -11.852 -6.412 1.00 0.00 H new ATOM 206 N GLN A 15 11.565 -10.688 -0.706 1.00 0.00 N ATOM 207 CA GLN A 15 12.247 -9.581 -0.046 1.00 0.00 C ATOM 208 C GLN A 15 11.242 -8.588 0.529 1.00 0.00 C ATOM 209 O GLN A 15 10.698 -7.752 -0.193 1.00 0.00 O ATOM 210 CB GLN A 15 13.180 -8.871 -1.028 1.00 0.00 C ATOM 211 CG GLN A 15 12.507 -8.484 -2.335 1.00 0.00 C ATOM 212 CD GLN A 15 12.854 -7.076 -2.776 1.00 0.00 C ATOM 213 OE1 GLN A 15 13.085 -6.193 -1.949 1.00 0.00 O ATOM 214 NE2 GLN A 15 12.894 -6.858 -4.085 1.00 0.00 N ATOM 0 HA GLN A 15 12.838 -9.988 0.775 1.00 0.00 H new ATOM 0 HB2 GLN A 15 13.578 -7.974 -0.554 1.00 0.00 H new ATOM 0 HB3 GLN A 15 14.029 -9.520 -1.244 1.00 0.00 H new ATOM 0 HG2 GLN A 15 12.802 -9.188 -3.113 1.00 0.00 H new ATOM 0 HG3 GLN A 15 11.426 -8.569 -2.222 1.00 0.00 H new ATOM 0 HE21 GLN A 15 12.696 -7.619 -4.735 1.00 0.00 H new ATOM 0 HE22 GLN A 15 13.123 -5.930 -4.441 1.00 0.00 H new ATOM 223 N CYS A 16 10.999 -8.686 1.832 1.00 0.00 N ATOM 224 CA CYS A 16 10.059 -7.798 2.504 1.00 0.00 C ATOM 225 C CYS A 16 10.493 -6.341 2.366 1.00 0.00 C ATOM 226 O CYS A 16 11.685 -6.043 2.280 1.00 0.00 O ATOM 227 CB CYS A 16 9.944 -8.168 3.984 1.00 0.00 C ATOM 228 SG CYS A 16 8.289 -7.889 4.693 1.00 0.00 S ATOM 0 H CYS A 16 11.441 -9.372 2.444 1.00 0.00 H new ATOM 0 HA CYS A 16 9.085 -7.916 2.030 1.00 0.00 H new ATOM 0 HB2 CYS A 16 10.208 -9.218 4.107 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.673 -7.588 4.550 1.00 0.00 H new ATOM 233 N CYS A 17 9.519 -5.438 2.345 1.00 0.00 N ATOM 234 CA CYS A 17 9.798 -4.013 2.217 1.00 0.00 C ATOM 235 C CYS A 17 10.852 -3.573 3.229 1.00 0.00 C ATOM 236 O CYS A 17 10.962 -4.141 4.316 1.00 0.00 O ATOM 237 CB CYS A 17 8.516 -3.201 2.414 1.00 0.00 C ATOM 238 SG CYS A 17 8.423 -1.700 1.387 1.00 0.00 S ATOM 0 H CYS A 17 8.528 -5.668 2.415 1.00 0.00 H new ATOM 0 HA CYS A 17 10.184 -3.832 1.214 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.659 -3.836 2.190 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.436 -2.916 3.463 1.00 0.00 H new ATOM 243 N LYS A 18 11.626 -2.556 2.864 1.00 0.00 N ATOM 244 CA LYS A 18 12.671 -2.037 3.738 1.00 0.00 C ATOM 245 C LYS A 18 12.082 -1.120 4.805 1.00 0.00 C ATOM 246 O LYS A 18 12.802 -0.601 5.658 1.00 0.00 O ATOM 247 CB LYS A 18 13.719 -1.278 2.920 1.00 0.00 C ATOM 248 CG LYS A 18 14.359 -2.114 1.826 1.00 0.00 C ATOM 249 CD LYS A 18 15.852 -2.280 2.053 1.00 0.00 C ATOM 250 CE LYS A 18 16.510 -3.034 0.907 1.00 0.00 C ATOM 251 NZ LYS A 18 16.190 -2.425 -0.414 1.00 0.00 N ATOM 0 H LYS A 18 11.549 -2.075 1.968 1.00 0.00 H new ATOM 0 HA LYS A 18 13.148 -2.882 4.233 1.00 0.00 H new ATOM 0 HB2 LYS A 18 13.252 -0.402 2.470 1.00 0.00 H new ATOM 0 HB3 LYS A 18 14.498 -0.915 3.591 1.00 0.00 H new ATOM 0 HG2 LYS A 18 13.884 -3.094 1.791 1.00 0.00 H new ATOM 0 HG3 LYS A 18 14.187 -1.642 0.859 1.00 0.00 H new ATOM 0 HD2 LYS A 18 16.316 -1.299 2.159 1.00 0.00 H new ATOM 0 HD3 LYS A 18 16.022 -2.815 2.987 1.00 0.00 H new ATOM 0 HE2 LYS A 18 17.590 -3.042 1.051 1.00 0.00 H new ATOM 0 HE3 LYS A 18 16.179 -4.072 0.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 17.006 -2.528 -1.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 15.365 -2.906 -0.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 15.975 -1.415 -0.288 1.00 0.00 H new ATOM 265 N SER A 19 10.768 -0.926 4.752 1.00 0.00 N ATOM 266 CA SER A 19 10.082 -0.070 5.713 1.00 0.00 C ATOM 267 C SER A 19 10.275 -0.587 7.136 1.00 0.00 C ATOM 268 O SER A 19 10.122 0.157 8.104 1.00 0.00 O ATOM 269 CB SER A 19 8.590 0.008 5.385 1.00 0.00 C ATOM 270 OG SER A 19 7.955 1.027 6.138 1.00 0.00 O ATOM 0 H SER A 19 10.157 -1.350 4.054 1.00 0.00 H new ATOM 0 HA SER A 19 10.514 0.928 5.646 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.458 0.202 4.321 1.00 0.00 H new ATOM 0 HB3 SER A 19 8.118 -0.952 5.595 1.00 0.00 H new ATOM 0 HG SER A 19 7.143 0.669 6.554 1.00 0.00 H new ATOM 276 N SER A 20 10.613 -1.867 7.253 1.00 0.00 N ATOM 277 CA SER A 20 10.823 -2.486 8.556 1.00 0.00 C ATOM 278 C SER A 20 11.543 -3.824 8.412 1.00 0.00 C ATOM 279 O SER A 20 11.355 -4.541 7.429 1.00 0.00 O ATOM 280 CB SER A 20 9.485 -2.688 9.270 1.00 0.00 C ATOM 281 OG SER A 20 9.611 -2.461 10.663 1.00 0.00 O ATOM 0 H SER A 20 10.747 -2.496 6.461 1.00 0.00 H new ATOM 0 HA SER A 20 11.447 -1.819 9.151 1.00 0.00 H new ATOM 0 HB2 SER A 20 8.741 -2.009 8.854 1.00 0.00 H new ATOM 0 HB3 SER A 20 9.125 -3.702 9.095 1.00 0.00 H new ATOM 0 HG SER A 20 8.742 -2.595 11.096 1.00 0.00 H new ATOM 287 N LYS A 21 12.368 -4.154 9.400 1.00 0.00 N ATOM 288 CA LYS A 21 13.116 -5.405 9.387 1.00 0.00 C ATOM 289 C LYS A 21 12.197 -6.592 9.658 1.00 0.00 C ATOM 290 O LYS A 21 12.155 -7.116 10.772 1.00 0.00 O ATOM 291 CB LYS A 21 14.235 -5.365 10.430 1.00 0.00 C ATOM 292 CG LYS A 21 15.386 -6.308 10.124 1.00 0.00 C ATOM 293 CD LYS A 21 16.266 -5.771 9.009 1.00 0.00 C ATOM 294 CE LYS A 21 17.571 -6.546 8.906 1.00 0.00 C ATOM 295 NZ LYS A 21 17.338 -8.013 8.799 1.00 0.00 N ATOM 0 H LYS A 21 12.535 -3.572 10.220 1.00 0.00 H new ATOM 0 HA LYS A 21 13.555 -5.526 8.396 1.00 0.00 H new ATOM 0 HB2 LYS A 21 14.619 -4.347 10.500 1.00 0.00 H new ATOM 0 HB3 LYS A 21 13.820 -5.617 11.406 1.00 0.00 H new ATOM 0 HG2 LYS A 21 15.985 -6.455 11.022 1.00 0.00 H new ATOM 0 HG3 LYS A 21 14.992 -7.284 9.840 1.00 0.00 H new ATOM 0 HD2 LYS A 21 15.731 -5.830 8.061 1.00 0.00 H new ATOM 0 HD3 LYS A 21 16.481 -4.718 9.189 1.00 0.00 H new ATOM 0 HE2 LYS A 21 18.130 -6.203 8.035 1.00 0.00 H new ATOM 0 HE3 LYS A 21 18.186 -6.339 9.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 18.219 -8.484 8.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 17.031 -8.384 9.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 16.600 -8.196 8.089 1.00 0.00 H new ATOM 309 N LEU A 22 11.462 -7.011 8.634 1.00 0.00 N ATOM 310 CA LEU A 22 10.544 -8.138 8.761 1.00 0.00 C ATOM 311 C LEU A 22 11.021 -9.326 7.932 1.00 0.00 C ATOM 312 O LEU A 22 11.668 -9.155 6.898 1.00 0.00 O ATOM 313 CB LEU A 22 9.138 -7.727 8.323 1.00 0.00 C ATOM 314 CG LEU A 22 8.483 -6.607 9.132 1.00 0.00 C ATOM 315 CD1 LEU A 22 7.143 -6.222 8.523 1.00 0.00 C ATOM 316 CD2 LEU A 22 8.310 -7.028 10.584 1.00 0.00 C ATOM 0 H LEU A 22 11.484 -6.587 7.706 1.00 0.00 H new ATOM 0 HA LEU A 22 10.519 -8.438 9.809 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.181 -7.417 7.279 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.494 -8.605 8.368 1.00 0.00 H new ATOM 0 HG LEU A 22 9.136 -5.735 9.103 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.692 -5.424 9.112 1.00 0.00 H new ATOM 0 HD12 LEU A 22 7.294 -5.877 7.500 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.482 -7.089 8.520 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.842 -6.218 11.144 1.00 0.00 H new ATOM 0 HD22 LEU A 22 7.679 -7.915 10.633 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.285 -7.253 11.016 1.00 0.00 H new ATOM 328 N VAL A 23 10.696 -10.530 8.391 1.00 0.00 N ATOM 329 CA VAL A 23 11.089 -11.747 7.689 1.00 0.00 C ATOM 330 C VAL A 23 9.909 -12.701 7.543 1.00 0.00 C ATOM 331 O VAL A 23 9.007 -12.724 8.381 1.00 0.00 O ATOM 332 CB VAL A 23 12.234 -12.472 8.421 1.00 0.00 C ATOM 333 CG1 VAL A 23 13.544 -11.720 8.240 1.00 0.00 C ATOM 334 CG2 VAL A 23 11.903 -12.636 9.897 1.00 0.00 C ATOM 0 H VAL A 23 10.162 -10.689 9.245 1.00 0.00 H new ATOM 0 HA VAL A 23 11.434 -11.446 6.700 1.00 0.00 H new ATOM 0 HB VAL A 23 12.350 -13.465 7.986 1.00 0.00 H new ATOM 0 HG11 VAL A 23 14.341 -12.247 8.764 1.00 0.00 H new ATOM 0 HG12 VAL A 23 13.785 -11.660 7.179 1.00 0.00 H new ATOM 0 HG13 VAL A 23 13.445 -10.714 8.647 1.00 0.00 H new ATOM 0 HG21 VAL A 23 12.723 -13.150 10.399 1.00 0.00 H new ATOM 0 HG22 VAL A 23 11.759 -11.655 10.349 1.00 0.00 H new ATOM 0 HG23 VAL A 23 10.989 -13.221 10.002 1.00 0.00 H new ATOM 344 N CYS A 24 9.921 -13.489 6.472 1.00 0.00 N ATOM 345 CA CYS A 24 8.853 -14.446 6.215 1.00 0.00 C ATOM 346 C CYS A 24 9.407 -15.726 5.594 1.00 0.00 C ATOM 347 O CYS A 24 8.660 -16.539 5.051 1.00 0.00 O ATOM 348 CB CYS A 24 7.802 -13.832 5.288 1.00 0.00 C ATOM 349 SG CYS A 24 8.393 -13.523 3.593 1.00 0.00 S ATOM 0 H CYS A 24 10.660 -13.483 5.768 1.00 0.00 H new ATOM 0 HA CYS A 24 8.387 -14.696 7.168 1.00 0.00 H new ATOM 0 HB2 CYS A 24 6.939 -14.496 5.245 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.459 -12.891 5.719 1.00 0.00 H new ATOM 354 N SER A 25 10.723 -15.897 5.681 1.00 0.00 N ATOM 355 CA SER A 25 11.378 -17.075 5.125 1.00 0.00 C ATOM 356 C SER A 25 10.791 -18.353 5.717 1.00 0.00 C ATOM 357 O SER A 25 10.015 -19.052 5.065 1.00 0.00 O ATOM 358 CB SER A 25 12.884 -17.021 5.393 1.00 0.00 C ATOM 359 OG SER A 25 13.544 -16.219 4.429 1.00 0.00 O ATOM 0 H SER A 25 11.355 -15.235 6.131 1.00 0.00 H new ATOM 0 HA SER A 25 11.207 -17.081 4.049 1.00 0.00 H new ATOM 0 HB2 SER A 25 13.065 -16.620 6.390 1.00 0.00 H new ATOM 0 HB3 SER A 25 13.296 -18.030 5.375 1.00 0.00 H new ATOM 0 HG SER A 25 14.504 -16.199 4.623 1.00 0.00 H new ATOM 365 N ARG A 26 11.168 -18.651 6.956 1.00 0.00 N ATOM 366 CA ARG A 26 10.680 -19.845 7.636 1.00 0.00 C ATOM 367 C ARG A 26 9.458 -19.523 8.492 1.00 0.00 C ATOM 368 O ARG A 26 8.683 -20.411 8.846 1.00 0.00 O ATOM 369 CB ARG A 26 11.783 -20.447 8.509 1.00 0.00 C ATOM 370 CG ARG A 26 13.069 -20.736 7.753 1.00 0.00 C ATOM 371 CD ARG A 26 13.012 -22.085 7.052 1.00 0.00 C ATOM 372 NE ARG A 26 13.486 -23.167 7.910 1.00 0.00 N ATOM 373 CZ ARG A 26 13.788 -24.381 7.463 1.00 0.00 C ATOM 374 NH1 ARG A 26 13.666 -24.665 6.173 1.00 0.00 N ATOM 375 NH2 ARG A 26 14.214 -25.313 8.306 1.00 0.00 N ATOM 0 H ARG A 26 11.809 -18.083 7.509 1.00 0.00 H new ATOM 0 HA ARG A 26 10.389 -20.571 6.877 1.00 0.00 H new ATOM 0 HB2 ARG A 26 12.000 -19.762 9.329 1.00 0.00 H new ATOM 0 HB3 ARG A 26 11.418 -21.372 8.954 1.00 0.00 H new ATOM 0 HG2 ARG A 26 13.245 -19.950 7.018 1.00 0.00 H new ATOM 0 HG3 ARG A 26 13.911 -20.720 8.445 1.00 0.00 H new ATOM 0 HD2 ARG A 26 11.987 -22.290 6.743 1.00 0.00 H new ATOM 0 HD3 ARG A 26 13.617 -22.049 6.146 1.00 0.00 H new ATOM 0 HE ARG A 26 13.591 -22.981 8.907 1.00 0.00 H new ATOM 0 HH11 ARG A 26 13.340 -23.951 5.522 1.00 0.00 H new ATOM 0 HH12 ARG A 26 13.898 -25.598 5.832 1.00 0.00 H new ATOM 0 HH21 ARG A 26 14.310 -25.098 9.298 1.00 0.00 H new ATOM 0 HH22 ARG A 26 14.446 -26.245 7.962 1.00 0.00 H new ATOM 389 N LYS A 27 9.293 -18.246 8.821 1.00 0.00 N ATOM 390 CA LYS A 27 8.166 -17.805 9.634 1.00 0.00 C ATOM 391 C LYS A 27 6.851 -17.973 8.879 1.00 0.00 C ATOM 392 O LYS A 27 6.796 -18.648 7.850 1.00 0.00 O ATOM 393 CB LYS A 27 8.348 -16.341 10.043 1.00 0.00 C ATOM 394 CG LYS A 27 7.982 -16.065 11.491 1.00 0.00 C ATOM 395 CD LYS A 27 9.215 -16.008 12.377 1.00 0.00 C ATOM 396 CE LYS A 27 8.981 -15.137 13.602 1.00 0.00 C ATOM 397 NZ LYS A 27 9.850 -15.539 14.742 1.00 0.00 N ATOM 0 H LYS A 27 9.926 -17.498 8.537 1.00 0.00 H new ATOM 0 HA LYS A 27 8.132 -18.425 10.530 1.00 0.00 H new ATOM 0 HB2 LYS A 27 9.386 -16.053 9.878 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.736 -15.713 9.396 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.442 -15.121 11.557 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.309 -16.843 11.852 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.485 -17.016 12.692 1.00 0.00 H new ATOM 0 HD3 LYS A 27 10.057 -15.616 11.806 1.00 0.00 H new ATOM 0 HE2 LYS A 27 9.173 -14.094 13.349 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.935 -15.204 13.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.661 -14.922 15.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 9.649 -16.526 15.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.849 -15.450 14.465 1.00 0.00 H new ATOM 411 N THR A 28 5.794 -17.354 9.395 1.00 0.00 N ATOM 412 CA THR A 28 4.480 -17.435 8.769 1.00 0.00 C ATOM 413 C THR A 28 4.513 -16.882 7.349 1.00 0.00 C ATOM 414 O THR A 28 5.467 -16.211 6.956 1.00 0.00 O ATOM 415 CB THR A 28 3.422 -16.666 9.583 1.00 0.00 C ATOM 416 OG1 THR A 28 4.003 -15.487 10.152 1.00 0.00 O ATOM 417 CG2 THR A 28 2.851 -17.540 10.690 1.00 0.00 C ATOM 0 H THR A 28 5.822 -16.791 10.245 1.00 0.00 H new ATOM 0 HA THR A 28 4.208 -18.490 8.739 1.00 0.00 H new ATOM 0 HB THR A 28 2.613 -16.383 8.910 1.00 0.00 H new ATOM 0 HG1 THR A 28 3.308 -14.807 10.277 1.00 0.00 H new ATOM 0 HG21 THR A 28 2.106 -16.976 11.251 1.00 0.00 H new ATOM 0 HG22 THR A 28 2.384 -18.422 10.253 1.00 0.00 H new ATOM 0 HG23 THR A 28 3.653 -17.849 11.360 1.00 0.00 H new ATOM 425 N ARG A 29 3.464 -17.166 6.584 1.00 0.00 N ATOM 426 CA ARG A 29 3.373 -16.697 5.207 1.00 0.00 C ATOM 427 C ARG A 29 3.419 -15.173 5.147 1.00 0.00 C ATOM 428 O ARG A 29 3.718 -14.592 4.104 1.00 0.00 O ATOM 429 CB ARG A 29 2.084 -17.204 4.557 1.00 0.00 C ATOM 430 CG ARG A 29 2.218 -18.585 3.935 1.00 0.00 C ATOM 431 CD ARG A 29 0.947 -18.994 3.207 1.00 0.00 C ATOM 432 NE ARG A 29 0.964 -20.404 2.827 1.00 0.00 N ATOM 433 CZ ARG A 29 0.072 -20.955 2.012 1.00 0.00 C ATOM 434 NH1 ARG A 29 -0.902 -20.220 1.494 1.00 0.00 N ATOM 435 NH2 ARG A 29 0.153 -22.246 1.713 1.00 0.00 N ATOM 0 H ARG A 29 2.665 -17.719 6.895 1.00 0.00 H new ATOM 0 HA ARG A 29 4.229 -17.091 4.659 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.294 -17.228 5.307 1.00 0.00 H new ATOM 0 HB3 ARG A 29 1.772 -16.497 3.788 1.00 0.00 H new ATOM 0 HG2 ARG A 29 3.056 -18.591 3.238 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.444 -19.315 4.712 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.085 -18.801 3.846 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.826 -18.379 2.315 1.00 0.00 H new ATOM 0 HE ARG A 29 1.701 -20.998 3.208 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -0.968 -19.228 1.721 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -1.585 -20.647 0.868 1.00 0.00 H new ATOM 0 HH21 ARG A 29 0.901 -22.815 2.109 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -0.533 -22.668 1.087 1.00 0.00 H new ATOM 449 N TRP A 30 3.121 -14.533 6.272 1.00 0.00 N ATOM 450 CA TRP A 30 3.129 -13.077 6.348 1.00 0.00 C ATOM 451 C TRP A 30 4.389 -12.574 7.042 1.00 0.00 C ATOM 452 O TRP A 30 4.887 -13.201 7.978 1.00 0.00 O ATOM 453 CB TRP A 30 1.888 -12.578 7.091 1.00 0.00 C ATOM 454 CG TRP A 30 1.804 -13.072 8.504 1.00 0.00 C ATOM 455 CD1 TRP A 30 2.386 -12.510 9.604 1.00 0.00 C ATOM 456 CD2 TRP A 30 1.097 -14.228 8.966 1.00 0.00 C ATOM 457 NE1 TRP A 30 2.084 -13.248 10.724 1.00 0.00 N ATOM 458 CE2 TRP A 30 1.294 -14.307 10.359 1.00 0.00 C ATOM 459 CE3 TRP A 30 0.317 -15.203 8.340 1.00 0.00 C ATOM 460 CZ2 TRP A 30 0.739 -15.322 11.132 1.00 0.00 C ATOM 461 CZ3 TRP A 30 -0.233 -16.211 9.109 1.00 0.00 C ATOM 462 CH2 TRP A 30 -0.021 -16.264 10.493 1.00 0.00 C ATOM 0 H TRP A 30 2.871 -14.999 7.144 1.00 0.00 H new ATOM 0 HA TRP A 30 3.117 -12.685 5.331 1.00 0.00 H new ATOM 0 HB2 TRP A 30 1.889 -11.488 7.094 1.00 0.00 H new ATOM 0 HB3 TRP A 30 0.997 -12.895 6.549 1.00 0.00 H new ATOM 0 HD1 TRP A 30 2.994 -11.617 9.595 1.00 0.00 H new ATOM 0 HE1 TRP A 30 2.397 -13.041 11.672 1.00 0.00 H new ATOM 0 HE3 TRP A 30 0.147 -15.170 7.274 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 0.902 -15.365 12.199 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -0.837 -16.971 8.635 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -0.466 -17.064 11.067 1.00 0.00 H new ATOM 473 N CYS A 31 4.902 -11.439 6.579 1.00 0.00 N ATOM 474 CA CYS A 31 6.105 -10.851 7.156 1.00 0.00 C ATOM 475 C CYS A 31 5.901 -10.533 8.634 1.00 0.00 C ATOM 476 O CYS A 31 4.919 -9.893 9.013 1.00 0.00 O ATOM 477 CB CYS A 31 6.491 -9.579 6.398 1.00 0.00 C ATOM 478 SG CYS A 31 7.639 -9.860 5.011 1.00 0.00 S ATOM 0 H CYS A 31 4.503 -10.908 5.805 1.00 0.00 H new ATOM 0 HA CYS A 31 6.912 -11.578 7.067 1.00 0.00 H new ATOM 0 HB2 CYS A 31 5.586 -9.107 6.016 1.00 0.00 H new ATOM 0 HB3 CYS A 31 6.946 -8.877 7.096 1.00 0.00 H new ATOM 483 N LYS A 32 6.834 -10.983 9.465 1.00 0.00 N ATOM 484 CA LYS A 32 6.759 -10.746 10.902 1.00 0.00 C ATOM 485 C LYS A 32 8.126 -10.366 11.463 1.00 0.00 C ATOM 486 O LYS A 32 9.159 -10.791 10.946 1.00 0.00 O ATOM 487 CB LYS A 32 6.230 -11.991 11.618 1.00 0.00 C ATOM 488 CG LYS A 32 4.720 -12.002 11.784 1.00 0.00 C ATOM 489 CD LYS A 32 4.309 -11.559 13.178 1.00 0.00 C ATOM 490 CE LYS A 32 4.601 -12.633 14.214 1.00 0.00 C ATOM 491 NZ LYS A 32 3.726 -13.825 14.038 1.00 0.00 N ATOM 0 H LYS A 32 7.652 -11.515 9.168 1.00 0.00 H new ATOM 0 HA LYS A 32 6.073 -9.917 11.073 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.532 -12.877 11.059 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.696 -12.060 12.601 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.267 -11.343 11.043 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.339 -13.005 11.593 1.00 0.00 H new ATOM 0 HD2 LYS A 32 4.840 -10.644 13.441 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.245 -11.323 13.187 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.646 -12.935 14.140 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.458 -12.222 15.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.756 -14.408 14.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.749 -13.515 13.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 4.062 -14.386 13.229 1.00 0.00 H new ATOM 505 N TYR A 33 8.123 -9.566 12.523 1.00 0.00 N ATOM 506 CA TYR A 33 9.363 -9.129 13.154 1.00 0.00 C ATOM 507 C TYR A 33 10.051 -10.289 13.866 1.00 0.00 C ATOM 508 O TYR A 33 9.395 -11.215 14.343 1.00 0.00 O ATOM 509 CB TYR A 33 9.084 -7.999 14.147 1.00 0.00 C ATOM 510 CG TYR A 33 7.931 -8.287 15.082 1.00 0.00 C ATOM 511 CD1 TYR A 33 8.023 -9.288 16.041 1.00 0.00 C ATOM 512 CD2 TYR A 33 6.751 -7.558 15.007 1.00 0.00 C ATOM 513 CE1 TYR A 33 6.972 -9.555 16.898 1.00 0.00 C ATOM 514 CE2 TYR A 33 5.696 -7.817 15.861 1.00 0.00 C ATOM 515 CZ TYR A 33 5.811 -8.816 16.804 1.00 0.00 C ATOM 516 OH TYR A 33 4.762 -9.078 17.655 1.00 0.00 O ATOM 0 H TYR A 33 7.276 -9.207 12.964 1.00 0.00 H new ATOM 0 HA TYR A 33 10.028 -8.761 12.373 1.00 0.00 H new ATOM 0 HB2 TYR A 33 9.982 -7.815 14.737 1.00 0.00 H new ATOM 0 HB3 TYR A 33 8.873 -7.084 13.594 1.00 0.00 H new ATOM 0 HD1 TYR A 33 8.931 -9.867 16.118 1.00 0.00 H new ATOM 0 HD2 TYR A 33 6.657 -6.775 14.269 1.00 0.00 H new ATOM 0 HE1 TYR A 33 7.059 -10.338 17.637 1.00 0.00 H new ATOM 0 HE2 TYR A 33 4.786 -7.240 15.790 1.00 0.00 H new ATOM 0 HH TYR A 33 4.021 -8.468 17.458 1.00 0.00 H new