USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 219 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= -0.0607 X(o=-0.061,f=-0.083) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 75:sc= -0.773! USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN :FLIP amide:sc= -0.138! C(o=-2!,f=-0.14!) USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 2 -9.747 6.338 -3.112 1.00 0.00 N ATOM 17 CA CYS A 2 -8.391 6.128 -2.529 1.00 0.00 C ATOM 18 C CYS A 2 -8.354 4.817 -1.745 1.00 0.00 C ATOM 19 O CYS A 2 -9.366 4.176 -1.542 1.00 0.00 O ATOM 20 CB CYS A 2 -8.168 7.309 -1.584 1.00 0.00 C ATOM 21 SG CYS A 2 -6.772 8.299 -2.170 1.00 0.00 S ATOM 0 HA CYS A 2 -7.622 6.070 -3.299 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -9.067 7.923 -1.535 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.973 6.948 -0.574 1.00 0.00 H new ATOM 26 N VAL A 3 -7.198 4.419 -1.297 1.00 0.00 N ATOM 27 CA VAL A 3 -7.097 3.157 -0.520 1.00 0.00 C ATOM 28 C VAL A 3 -6.208 3.375 0.706 1.00 0.00 C ATOM 29 O VAL A 3 -5.296 4.182 0.687 1.00 0.00 O ATOM 30 CB VAL A 3 -6.461 2.157 -1.478 1.00 0.00 C ATOM 31 CG1 VAL A 3 -6.623 0.746 -0.915 1.00 0.00 C ATOM 32 CG2 VAL A 3 -7.152 2.242 -2.842 1.00 0.00 C ATOM 0 H VAL A 3 -6.318 4.915 -1.436 1.00 0.00 H new ATOM 0 HA VAL A 3 -8.063 2.808 -0.156 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.402 2.387 -1.594 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.169 0.028 -1.598 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.133 0.683 0.056 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.683 0.519 -0.802 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.696 1.526 -3.526 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.211 2.011 -2.728 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.041 3.249 -3.244 1.00 0.00 H new ATOM 42 N ARG A 4 -6.469 2.669 1.775 1.00 0.00 N ATOM 43 CA ARG A 4 -5.644 2.847 3.002 1.00 0.00 C ATOM 44 C ARG A 4 -4.638 1.702 3.155 1.00 0.00 C ATOM 45 O ARG A 4 -4.418 0.921 2.250 1.00 0.00 O ATOM 46 CB ARG A 4 -6.645 2.833 4.159 1.00 0.00 C ATOM 47 CG ARG A 4 -7.322 1.464 4.237 1.00 0.00 C ATOM 48 CD ARG A 4 -6.806 0.705 5.461 1.00 0.00 C ATOM 49 NE ARG A 4 -7.734 -0.450 5.618 1.00 0.00 N ATOM 50 CZ ARG A 4 -7.440 -1.417 6.446 1.00 0.00 C ATOM 51 NH1 ARG A 4 -6.247 -1.490 6.970 1.00 0.00 N ATOM 52 NH2 ARG A 4 -8.340 -2.314 6.745 1.00 0.00 N ATOM 0 H ARG A 4 -7.216 1.979 1.850 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.064 3.769 2.968 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -6.135 3.051 5.097 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.394 3.612 4.015 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.403 1.585 4.301 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -7.118 0.894 3.331 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -5.780 0.369 5.313 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -6.810 1.338 6.348 1.00 0.00 H new ATOM 0 HE ARG A 4 -8.599 -0.486 5.079 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -5.542 -0.791 6.733 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -6.019 -2.246 7.616 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -9.271 -2.259 6.332 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -8.112 -3.070 7.391 1.00 0.00 H new ATOM 66 N PHE A 5 -4.021 1.612 4.301 1.00 0.00 N ATOM 67 CA PHE A 5 -3.015 0.540 4.548 1.00 0.00 C ATOM 68 C PHE A 5 -3.490 -0.814 4.002 1.00 0.00 C ATOM 69 O PHE A 5 -4.605 -1.233 4.237 1.00 0.00 O ATOM 70 CB PHE A 5 -2.890 0.477 6.071 1.00 0.00 C ATOM 71 CG PHE A 5 -1.442 0.306 6.455 1.00 0.00 C ATOM 72 CD1 PHE A 5 -0.606 -0.512 5.689 1.00 0.00 C ATOM 73 CD2 PHE A 5 -0.935 0.966 7.581 1.00 0.00 C ATOM 74 CE1 PHE A 5 0.737 -0.669 6.044 1.00 0.00 C ATOM 75 CE2 PHE A 5 0.408 0.809 7.937 1.00 0.00 C ATOM 76 CZ PHE A 5 1.246 -0.010 7.169 1.00 0.00 C ATOM 0 H PHE A 5 -4.173 2.244 5.087 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.069 0.754 4.051 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.289 1.388 6.516 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.480 -0.353 6.460 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.998 -1.023 4.822 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.581 1.596 8.174 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.382 -1.299 5.450 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.800 1.319 8.805 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.283 -0.133 7.445 1.00 0.00 H new ATOM 86 N TRP A 6 -2.639 -1.505 3.291 1.00 0.00 N ATOM 87 CA TRP A 6 -3.022 -2.841 2.745 1.00 0.00 C ATOM 88 C TRP A 6 -4.251 -2.736 1.849 1.00 0.00 C ATOM 89 O TRP A 6 -5.363 -3.017 2.249 1.00 0.00 O ATOM 90 CB TRP A 6 -3.313 -3.693 3.980 1.00 0.00 C ATOM 91 CG TRP A 6 -2.176 -3.552 4.939 1.00 0.00 C ATOM 92 CD1 TRP A 6 -2.264 -3.016 6.179 1.00 0.00 C ATOM 93 CD2 TRP A 6 -0.784 -3.932 4.755 1.00 0.00 C ATOM 94 NE1 TRP A 6 -1.010 -3.040 6.765 1.00 0.00 N ATOM 95 CE2 TRP A 6 -0.065 -3.598 5.927 1.00 0.00 C ATOM 96 CE3 TRP A 6 -0.081 -4.530 3.693 1.00 0.00 C ATOM 97 CZ2 TRP A 6 1.303 -3.846 6.041 1.00 0.00 C ATOM 98 CZ3 TRP A 6 1.295 -4.781 3.805 1.00 0.00 C ATOM 99 CH2 TRP A 6 1.986 -4.441 4.976 1.00 0.00 C ATOM 0 H TRP A 6 -1.692 -1.201 3.064 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.237 -3.272 2.123 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -4.244 -3.374 4.448 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.441 -4.738 3.697 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -3.164 -2.633 6.636 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -0.809 -2.689 7.701 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.603 -4.797 2.786 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 1.831 -3.580 6.945 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 1.825 -5.239 2.983 1.00 0.00 H new ATOM 0 HH2 TRP A 6 3.045 -4.638 5.056 1.00 0.00 H new ATOM 110 N GLY A 7 -4.044 -2.340 0.629 1.00 0.00 N ATOM 111 CA GLY A 7 -5.169 -2.218 -0.330 1.00 0.00 C ATOM 112 C GLY A 7 -4.658 -2.557 -1.728 1.00 0.00 C ATOM 113 O GLY A 7 -3.718 -1.965 -2.214 1.00 0.00 O ATOM 0 H GLY A 7 -3.130 -2.092 0.251 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.979 -2.891 -0.050 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.574 -1.206 -0.311 1.00 0.00 H new ATOM 117 N LYS A 8 -5.264 -3.515 -2.366 1.00 0.00 N ATOM 118 CA LYS A 8 -4.817 -3.923 -3.732 1.00 0.00 C ATOM 119 C LYS A 8 -4.370 -2.700 -4.540 1.00 0.00 C ATOM 120 O LYS A 8 -5.127 -1.782 -4.778 1.00 0.00 O ATOM 121 CB LYS A 8 -6.049 -4.565 -4.373 1.00 0.00 C ATOM 122 CG LYS A 8 -5.776 -6.044 -4.642 1.00 0.00 C ATOM 123 CD LYS A 8 -5.320 -6.223 -6.091 1.00 0.00 C ATOM 124 CE LYS A 8 -6.493 -6.716 -6.941 1.00 0.00 C ATOM 125 NZ LYS A 8 -5.924 -7.797 -7.793 1.00 0.00 N ATOM 0 H LYS A 8 -6.058 -4.040 -2.000 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.967 -4.604 -3.699 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -6.911 -4.458 -3.715 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.294 -4.055 -5.305 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.010 -6.413 -3.960 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.676 -6.630 -4.458 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.945 -5.278 -6.484 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.498 -6.937 -6.139 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -7.303 -7.091 -6.316 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.906 -5.911 -7.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.670 -8.185 -8.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.160 -7.409 -8.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.545 -8.553 -7.188 1.00 0.00 H new ATOM 139 N CYS A 9 -3.128 -2.689 -4.945 1.00 0.00 N ATOM 140 CA CYS A 9 -2.591 -1.538 -5.722 1.00 0.00 C ATOM 141 C CYS A 9 -1.659 -2.051 -6.825 1.00 0.00 C ATOM 142 O CYS A 9 -1.102 -3.128 -6.726 1.00 0.00 O ATOM 143 CB CYS A 9 -1.816 -0.715 -4.689 1.00 0.00 C ATOM 144 SG CYS A 9 -0.676 0.421 -5.526 1.00 0.00 S ATOM 0 H CYS A 9 -2.457 -3.437 -4.768 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.367 -0.951 -6.213 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.511 -0.152 -4.066 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.260 -1.379 -4.027 1.00 0.00 H new ATOM 202 N ASP A 14 -3.827 4.417 -7.417 1.00 0.00 N ATOM 203 CA ASP A 14 -4.489 3.319 -6.654 1.00 0.00 C ATOM 204 C ASP A 14 -4.840 3.805 -5.246 1.00 0.00 C ATOM 205 O ASP A 14 -5.912 4.327 -5.010 1.00 0.00 O ATOM 206 CB ASP A 14 -3.455 2.195 -6.593 1.00 0.00 C ATOM 207 CG ASP A 14 -3.426 1.457 -7.933 1.00 0.00 C ATOM 208 OD1 ASP A 14 -3.886 0.330 -7.976 1.00 0.00 O ATOM 209 OD2 ASP A 14 -2.947 2.036 -8.893 1.00 0.00 O ATOM 0 HA ASP A 14 -5.416 2.988 -7.121 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.470 2.604 -6.369 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.702 1.502 -5.789 1.00 0.00 H new ATOM 215 N CYS A 15 -3.943 3.648 -4.310 1.00 0.00 N ATOM 216 CA CYS A 15 -4.229 4.116 -2.922 1.00 0.00 C ATOM 217 C CYS A 15 -3.971 5.621 -2.825 1.00 0.00 C ATOM 218 O CYS A 15 -3.687 6.272 -3.810 1.00 0.00 O ATOM 219 CB CYS A 15 -3.261 3.335 -2.029 1.00 0.00 C ATOM 220 SG CYS A 15 -1.563 3.848 -2.379 1.00 0.00 S ATOM 0 H CYS A 15 -3.028 3.218 -4.445 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.265 3.949 -2.626 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.496 3.512 -0.979 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.372 2.265 -2.204 1.00 0.00 H new ATOM 225 N CYS A 16 -4.074 6.186 -1.654 1.00 0.00 N ATOM 226 CA CYS A 16 -3.838 7.653 -1.525 1.00 0.00 C ATOM 227 C CYS A 16 -2.335 7.967 -1.523 1.00 0.00 C ATOM 228 O CYS A 16 -1.523 7.106 -1.249 1.00 0.00 O ATOM 229 CB CYS A 16 -4.470 8.044 -0.191 1.00 0.00 C ATOM 230 SG CYS A 16 -5.951 9.053 -0.483 1.00 0.00 S ATOM 0 H CYS A 16 -4.309 5.702 -0.788 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.269 8.207 -2.359 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.734 7.149 0.373 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.753 8.601 0.412 1.00 0.00 H new ATOM 235 N PRO A 17 -2.018 9.201 -1.842 1.00 0.00 N ATOM 236 CA PRO A 17 -0.604 9.649 -1.899 1.00 0.00 C ATOM 237 C PRO A 17 0.088 9.479 -0.548 1.00 0.00 C ATOM 238 O PRO A 17 1.290 9.614 -0.438 1.00 0.00 O ATOM 239 CB PRO A 17 -0.738 11.139 -2.237 1.00 0.00 C ATOM 240 CG PRO A 17 -2.232 11.487 -2.370 1.00 0.00 C ATOM 241 CD PRO A 17 -3.057 10.210 -2.162 1.00 0.00 C ATOM 0 HA PRO A 17 -0.007 9.081 -2.613 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.278 11.745 -1.457 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -0.214 11.363 -3.166 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.511 12.241 -1.634 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.435 11.911 -3.353 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.778 10.321 -1.352 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.621 9.942 -3.055 1.00 0.00 H new ATOM 249 N HIS A 18 -0.655 9.209 0.483 1.00 0.00 N ATOM 250 CA HIS A 18 -0.022 9.063 1.819 1.00 0.00 C ATOM 251 C HIS A 18 0.494 7.636 2.011 1.00 0.00 C ATOM 252 O HIS A 18 0.842 7.231 3.103 1.00 0.00 O ATOM 253 CB HIS A 18 -1.131 9.390 2.805 1.00 0.00 C ATOM 254 CG HIS A 18 -0.737 10.613 3.581 1.00 0.00 C ATOM 255 ND1 HIS A 18 -0.751 10.659 4.965 1.00 0.00 N ATOM 256 CD2 HIS A 18 -0.312 11.852 3.167 1.00 0.00 C ATOM 257 CE1 HIS A 18 -0.346 11.890 5.333 1.00 0.00 C ATOM 258 NE2 HIS A 18 -0.066 12.657 4.274 1.00 0.00 N ATOM 0 H HIS A 18 -1.667 9.084 0.460 1.00 0.00 H new ATOM 0 HA HIS A 18 0.841 9.716 1.951 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.068 9.563 2.276 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.296 8.551 3.480 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -0.188 12.155 2.138 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.258 12.218 6.358 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.258 13.624 4.277 1.00 0.00 H new ATOM 267 N LEU A 19 0.549 6.873 0.952 1.00 0.00 N ATOM 268 CA LEU A 19 1.048 5.473 1.061 1.00 0.00 C ATOM 269 C LEU A 19 1.848 5.103 -0.193 1.00 0.00 C ATOM 270 O LEU A 19 2.007 5.896 -1.097 1.00 0.00 O ATOM 271 CB LEU A 19 -0.209 4.605 1.165 1.00 0.00 C ATOM 272 CG LEU A 19 -1.113 5.139 2.277 1.00 0.00 C ATOM 273 CD1 LEU A 19 -2.115 6.134 1.689 1.00 0.00 C ATOM 274 CD2 LEU A 19 -1.873 3.975 2.918 1.00 0.00 C ATOM 0 H LEU A 19 0.269 7.161 0.014 1.00 0.00 H new ATOM 0 HA LEU A 19 1.708 5.337 1.918 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.744 4.607 0.215 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.067 3.571 1.373 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.504 5.638 3.030 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.759 6.514 2.482 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.577 6.963 1.230 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.724 5.635 0.935 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.518 4.354 3.711 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.481 3.477 2.162 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.162 3.263 3.338 1.00 0.00 H new ATOM 286 N ALA A 20 2.345 3.898 -0.252 1.00 0.00 N ATOM 287 CA ALA A 20 3.123 3.464 -1.447 1.00 0.00 C ATOM 288 C ALA A 20 2.602 2.108 -1.920 1.00 0.00 C ATOM 289 O ALA A 20 1.806 1.482 -1.255 1.00 0.00 O ATOM 290 CB ALA A 20 4.569 3.348 -0.962 1.00 0.00 C ATOM 0 H ALA A 20 2.245 3.193 0.478 1.00 0.00 H new ATOM 0 HA ALA A 20 3.038 4.158 -2.283 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.206 3.032 -1.788 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.908 4.316 -0.593 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.625 2.614 -0.159 1.00 0.00 H new ATOM 296 N CYS A 21 3.035 1.648 -3.062 1.00 0.00 N ATOM 297 CA CYS A 21 2.538 0.334 -3.559 1.00 0.00 C ATOM 298 C CYS A 21 3.571 -0.772 -3.310 1.00 0.00 C ATOM 299 O CYS A 21 4.053 -1.402 -4.229 1.00 0.00 O ATOM 300 CB CYS A 21 2.317 0.539 -5.058 1.00 0.00 C ATOM 301 SG CYS A 21 1.053 -0.618 -5.647 1.00 0.00 S ATOM 0 H CYS A 21 3.706 2.121 -3.668 1.00 0.00 H new ATOM 0 HA CYS A 21 1.627 0.023 -3.047 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.005 1.565 -5.253 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.250 0.381 -5.599 1.00 0.00 H new ATOM 306 N LYS A 22 3.897 -1.021 -2.072 1.00 0.00 N ATOM 307 CA LYS A 22 4.881 -2.097 -1.760 1.00 0.00 C ATOM 308 C LYS A 22 4.456 -2.823 -0.479 1.00 0.00 C ATOM 309 O LYS A 22 4.491 -2.271 0.603 1.00 0.00 O ATOM 310 CB LYS A 22 6.227 -1.383 -1.582 1.00 0.00 C ATOM 311 CG LYS A 22 6.251 -0.614 -0.260 1.00 0.00 C ATOM 312 CD LYS A 22 7.471 0.311 -0.236 1.00 0.00 C ATOM 313 CE LYS A 22 7.009 1.768 -0.189 1.00 0.00 C ATOM 314 NZ LYS A 22 8.144 2.512 0.427 1.00 0.00 N ATOM 0 H LYS A 22 3.525 -0.526 -1.262 1.00 0.00 H new ATOM 0 HA LYS A 22 4.944 -2.851 -2.545 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.038 -2.111 -1.601 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.395 -0.697 -2.412 1.00 0.00 H new ATOM 0 HG2 LYS A 22 5.336 -0.032 -0.148 1.00 0.00 H new ATOM 0 HG3 LYS A 22 6.291 -1.310 0.578 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.092 0.088 0.631 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.086 0.142 -1.120 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.786 2.144 -1.188 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.100 1.875 0.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.902 3.521 0.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 8.329 2.137 1.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.994 2.398 -0.161 1.00 0.00 H new ATOM 328 N SER A 23 4.034 -4.052 -0.594 1.00 0.00 N ATOM 329 CA SER A 23 3.587 -4.802 0.617 1.00 0.00 C ATOM 330 C SER A 23 4.685 -5.754 1.101 1.00 0.00 C ATOM 331 O SER A 23 5.663 -5.990 0.422 1.00 0.00 O ATOM 332 CB SER A 23 2.354 -5.596 0.175 1.00 0.00 C ATOM 333 OG SER A 23 2.170 -5.451 -1.227 1.00 0.00 O ATOM 0 H SER A 23 3.979 -4.570 -1.471 1.00 0.00 H new ATOM 0 HA SER A 23 3.364 -4.129 1.445 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.477 -6.649 0.429 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.471 -5.241 0.706 1.00 0.00 H new ATOM 0 HG SER A 23 2.834 -5.993 -1.702 1.00 0.00 H new ATOM 339 N LYS A 24 4.519 -6.310 2.272 1.00 0.00 N ATOM 340 CA LYS A 24 5.539 -7.259 2.811 1.00 0.00 C ATOM 341 C LYS A 24 4.924 -8.654 2.931 1.00 0.00 C ATOM 342 O LYS A 24 5.326 -9.455 3.754 1.00 0.00 O ATOM 343 CB LYS A 24 5.900 -6.712 4.192 1.00 0.00 C ATOM 344 CG LYS A 24 4.701 -6.871 5.130 1.00 0.00 C ATOM 345 CD LYS A 24 5.114 -7.691 6.354 1.00 0.00 C ATOM 346 CE LYS A 24 4.012 -8.701 6.689 1.00 0.00 C ATOM 347 NZ LYS A 24 3.121 -7.993 7.650 1.00 0.00 N ATOM 0 H LYS A 24 3.717 -6.147 2.881 1.00 0.00 H new ATOM 0 HA LYS A 24 6.416 -7.343 2.169 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.762 -7.245 4.592 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.181 -5.661 4.117 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.337 -5.892 5.441 1.00 0.00 H new ATOM 0 HG3 LYS A 24 3.881 -7.365 4.608 1.00 0.00 H new ATOM 0 HD2 LYS A 24 6.051 -8.212 6.157 1.00 0.00 H new ATOM 0 HD3 LYS A 24 5.288 -7.032 7.204 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.467 -9.003 5.794 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.428 -9.607 7.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.340 -8.621 7.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.665 -7.724 8.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.735 -7.138 7.200 1.00 0.00 H new ATOM 361 N TRP A 25 3.953 -8.945 2.115 1.00 0.00 N ATOM 362 CA TRP A 25 3.297 -10.283 2.168 1.00 0.00 C ATOM 363 C TRP A 25 2.237 -10.383 1.057 1.00 0.00 C ATOM 364 O TRP A 25 2.346 -11.224 0.187 1.00 0.00 O ATOM 365 CB TRP A 25 2.687 -10.375 3.574 1.00 0.00 C ATOM 366 CG TRP A 25 1.505 -11.296 3.572 1.00 0.00 C ATOM 367 CD1 TRP A 25 0.282 -10.989 4.056 1.00 0.00 C ATOM 368 CD2 TRP A 25 1.419 -12.665 3.077 1.00 0.00 C ATOM 369 NE1 TRP A 25 -0.553 -12.079 3.887 1.00 0.00 N ATOM 370 CE2 TRP A 25 0.103 -13.137 3.288 1.00 0.00 C ATOM 371 CE3 TRP A 25 2.346 -13.533 2.471 1.00 0.00 C ATOM 372 CZ2 TRP A 25 -0.283 -14.424 2.911 1.00 0.00 C ATOM 373 CZ3 TRP A 25 1.960 -14.830 2.089 1.00 0.00 C ATOM 374 CH2 TRP A 25 0.649 -15.274 2.310 1.00 0.00 C ATOM 0 H TRP A 25 3.581 -8.311 1.408 1.00 0.00 H new ATOM 0 HA TRP A 25 3.988 -11.109 1.999 1.00 0.00 H new ATOM 0 HB2 TRP A 25 3.436 -10.736 4.279 1.00 0.00 H new ATOM 0 HB3 TRP A 25 2.383 -9.384 3.911 1.00 0.00 H new ATOM 0 HD1 TRP A 25 0.002 -10.046 4.502 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -1.533 -12.099 4.170 1.00 0.00 H new ATOM 0 HE3 TRP A 25 3.359 -13.201 2.298 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -1.295 -14.761 3.083 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 2.678 -15.488 1.622 1.00 0.00 H new ATOM 0 HH2 TRP A 25 0.360 -16.272 2.016 1.00 0.00 H new ATOM 385 N PRO A 26 1.255 -9.509 1.095 1.00 0.00 N ATOM 386 CA PRO A 26 0.206 -9.513 0.048 1.00 0.00 C ATOM 387 C PRO A 26 0.854 -9.369 -1.327 1.00 0.00 C ATOM 388 O PRO A 26 0.396 -9.918 -2.309 1.00 0.00 O ATOM 389 CB PRO A 26 -0.632 -8.281 0.405 1.00 0.00 C ATOM 390 CG PRO A 26 -0.022 -7.615 1.652 1.00 0.00 C ATOM 391 CD PRO A 26 1.132 -8.488 2.160 1.00 0.00 C ATOM 0 HA PRO A 26 -0.387 -10.427 0.009 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -0.647 -7.579 -0.429 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.665 -8.569 0.598 1.00 0.00 H new ATOM 0 HG2 PRO A 26 0.339 -6.616 1.408 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -0.779 -7.500 2.428 1.00 0.00 H new ATOM 0 HD2 PRO A 26 2.051 -7.915 2.281 1.00 0.00 H new ATOM 0 HD3 PRO A 26 0.906 -8.936 3.128 1.00 0.00 H new ATOM 399 N ARG A 27 1.934 -8.638 -1.395 1.00 0.00 N ATOM 400 CA ARG A 27 2.642 -8.457 -2.695 1.00 0.00 C ATOM 401 C ARG A 27 1.662 -8.002 -3.772 1.00 0.00 C ATOM 402 O ARG A 27 1.563 -8.592 -4.829 1.00 0.00 O ATOM 403 CB ARG A 27 3.206 -9.835 -3.029 1.00 0.00 C ATOM 404 CG ARG A 27 3.967 -10.380 -1.821 1.00 0.00 C ATOM 405 CD ARG A 27 5.458 -10.077 -1.977 1.00 0.00 C ATOM 406 NE ARG A 27 5.587 -8.632 -1.638 1.00 0.00 N ATOM 407 CZ ARG A 27 6.691 -7.994 -1.915 1.00 0.00 C ATOM 408 NH1 ARG A 27 7.828 -8.633 -1.943 1.00 0.00 N ATOM 409 NH2 ARG A 27 6.656 -6.712 -2.162 1.00 0.00 N ATOM 0 H ARG A 27 2.358 -8.156 -0.602 1.00 0.00 H new ATOM 0 HA ARG A 27 3.423 -7.698 -2.639 1.00 0.00 H new ATOM 0 HB2 ARG A 27 2.398 -10.515 -3.300 1.00 0.00 H new ATOM 0 HB3 ARG A 27 3.870 -9.769 -3.891 1.00 0.00 H new ATOM 0 HG2 ARG A 27 3.587 -9.928 -0.905 1.00 0.00 H new ATOM 0 HG3 ARG A 27 3.811 -11.455 -1.734 1.00 0.00 H new ATOM 0 HD2 ARG A 27 6.060 -10.695 -1.311 1.00 0.00 H new ATOM 0 HD3 ARG A 27 5.799 -10.278 -2.993 1.00 0.00 H new ATOM 0 HE ARG A 27 4.813 -8.142 -1.190 1.00 0.00 H new ATOM 0 HH11 ARG A 27 7.855 -9.634 -1.748 1.00 0.00 H new ATOM 0 HH12 ARG A 27 8.689 -8.132 -2.160 1.00 0.00 H new ATOM 0 HH21 ARG A 27 5.767 -6.212 -2.138 1.00 0.00 H new ATOM 0 HH22 ARG A 27 7.517 -6.211 -2.379 1.00 0.00 H new ATOM 423 N ASN A 28 0.938 -6.953 -3.510 1.00 0.00 N ATOM 424 CA ASN A 28 -0.039 -6.446 -4.514 1.00 0.00 C ATOM 425 C ASN A 28 -0.963 -5.423 -3.859 1.00 0.00 C ATOM 426 O ASN A 28 -2.143 -5.383 -4.137 1.00 0.00 O ATOM 427 CB ASN A 28 -0.839 -7.672 -4.961 1.00 0.00 C ATOM 428 CG ASN A 28 -0.594 -7.931 -6.448 1.00 0.00 C ATOM 429 OD1 ASN A 28 -1.610 -8.007 -7.263 1.00 0.00 O flip ATOM 430 ND2 ASN A 28 0.537 -8.065 -6.873 1.00 0.00 N flip ATOM 0 H ASN A 28 0.980 -6.421 -2.640 1.00 0.00 H new ATOM 0 HA ASN A 28 0.451 -5.957 -5.356 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -0.545 -8.544 -4.377 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.902 -7.511 -4.780 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.332 -8.006 -6.236 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.691 -8.237 -7.866 1.00 0.00 H new ATOM 437 N ILE A 29 -0.444 -4.601 -2.988 1.00 0.00 N ATOM 438 CA ILE A 29 -1.312 -3.592 -2.319 1.00 0.00 C ATOM 439 C ILE A 29 -0.545 -2.307 -2.027 1.00 0.00 C ATOM 440 O ILE A 29 0.589 -2.131 -2.424 1.00 0.00 O ATOM 441 CB ILE A 29 -1.757 -4.240 -1.017 1.00 0.00 C ATOM 442 CG1 ILE A 29 -0.579 -4.291 -0.032 1.00 0.00 C ATOM 443 CG2 ILE A 29 -2.223 -5.674 -1.300 1.00 0.00 C ATOM 444 CD1 ILE A 29 -0.438 -2.956 0.704 1.00 0.00 C ATOM 0 H ILE A 29 0.538 -4.584 -2.712 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.154 -3.315 -2.954 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.571 -3.656 -0.587 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.733 -5.095 0.687 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.342 -4.516 -0.569 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.543 -6.143 -0.370 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.057 -5.654 -2.002 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.401 -6.246 -1.730 1.00 0.00 H new ATOM 0 HD11 ILE A 29 0.401 -3.010 1.398 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.261 -2.159 -0.018 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.353 -2.747 1.258 1.00 0.00 H new ATOM 456 N CYS A 30 -1.172 -1.412 -1.326 1.00 0.00 N ATOM 457 CA CYS A 30 -0.524 -0.127 -0.982 1.00 0.00 C ATOM 458 C CYS A 30 -0.408 -0.002 0.539 1.00 0.00 C ATOM 459 O CYS A 30 -1.393 -0.045 1.249 1.00 0.00 O ATOM 460 CB CYS A 30 -1.471 0.928 -1.542 1.00 0.00 C ATOM 461 SG CYS A 30 -0.534 2.115 -2.539 1.00 0.00 S ATOM 0 H CYS A 30 -2.122 -1.520 -0.972 1.00 0.00 H new ATOM 0 HA CYS A 30 0.484 -0.030 -1.386 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.241 0.454 -2.151 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.980 1.443 -0.728 1.00 0.00 H new ATOM 466 N VAL A 31 0.784 0.137 1.049 1.00 0.00 N ATOM 467 CA VAL A 31 0.947 0.246 2.528 1.00 0.00 C ATOM 468 C VAL A 31 1.274 1.679 2.945 1.00 0.00 C ATOM 469 O VAL A 31 2.084 2.350 2.339 1.00 0.00 O ATOM 470 CB VAL A 31 2.112 -0.673 2.887 1.00 0.00 C ATOM 471 CG1 VAL A 31 1.675 -2.132 2.759 1.00 0.00 C ATOM 472 CG2 VAL A 31 3.288 -0.401 1.945 1.00 0.00 C ATOM 0 H VAL A 31 1.649 0.180 0.510 1.00 0.00 H new ATOM 0 HA VAL A 31 0.026 -0.033 3.041 1.00 0.00 H new ATOM 0 HB VAL A 31 2.421 -0.481 3.914 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.509 -2.785 3.016 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.842 -2.323 3.436 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.362 -2.329 1.734 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.119 -1.057 2.202 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.981 -0.590 0.916 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.602 0.638 2.045 1.00 0.00 H new ATOM 482 N TRP A 32 0.657 2.139 3.994 1.00 0.00 N ATOM 483 CA TRP A 32 0.925 3.515 4.488 1.00 0.00 C ATOM 484 C TRP A 32 2.442 3.760 4.542 1.00 0.00 C ATOM 485 O TRP A 32 3.213 2.866 4.823 1.00 0.00 O ATOM 486 CB TRP A 32 0.287 3.520 5.884 1.00 0.00 C ATOM 487 CG TRP A 32 1.140 4.248 6.880 1.00 0.00 C ATOM 488 CD1 TRP A 32 1.964 3.654 7.773 1.00 0.00 C ATOM 489 CD2 TRP A 32 1.260 5.681 7.104 1.00 0.00 C ATOM 490 NE1 TRP A 32 2.582 4.631 8.531 1.00 0.00 N ATOM 491 CE2 TRP A 32 2.181 5.898 8.156 1.00 0.00 C ATOM 492 CE3 TRP A 32 0.665 6.806 6.501 1.00 0.00 C ATOM 493 CZ2 TRP A 32 2.500 7.184 8.596 1.00 0.00 C ATOM 494 CZ3 TRP A 32 0.983 8.100 6.941 1.00 0.00 C ATOM 495 CH2 TRP A 32 1.898 8.289 7.986 1.00 0.00 C ATOM 0 H TRP A 32 -0.029 1.614 4.536 1.00 0.00 H new ATOM 0 HA TRP A 32 0.521 4.305 3.855 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.695 3.990 5.834 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.133 2.494 6.218 1.00 0.00 H new ATOM 0 HD1 TRP A 32 2.115 2.590 7.877 1.00 0.00 H new ATOM 0 HE1 TRP A 32 3.252 4.439 9.276 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -0.041 6.672 5.695 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 3.206 7.324 9.401 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 0.520 8.955 6.472 1.00 0.00 H new ATOM 0 HH2 TRP A 32 2.138 9.288 8.320 1.00 0.00 H new ATOM 506 N ASP A 33 2.867 4.966 4.278 1.00 0.00 N ATOM 507 CA ASP A 33 4.328 5.264 4.318 1.00 0.00 C ATOM 508 C ASP A 33 4.759 5.579 5.751 1.00 0.00 C ATOM 509 O ASP A 33 4.454 6.627 6.285 1.00 0.00 O ATOM 510 CB ASP A 33 4.509 6.490 3.421 1.00 0.00 C ATOM 511 CG ASP A 33 4.657 6.043 1.967 1.00 0.00 C ATOM 512 OD1 ASP A 33 4.345 6.830 1.089 1.00 0.00 O ATOM 513 OD2 ASP A 33 5.081 4.919 1.754 1.00 0.00 O ATOM 0 H ASP A 33 2.268 5.756 4.037 1.00 0.00 H new ATOM 0 HA ASP A 33 4.932 4.422 3.980 1.00 0.00 H new ATOM 0 HB2 ASP A 33 3.653 7.157 3.522 1.00 0.00 H new ATOM 0 HB3 ASP A 33 5.390 7.053 3.731 1.00 0.00 H new