USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 220 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 7 CYS SG : rot -163:sc= 0.281 USER MOD Set 1.2: A 10 CYS SG : rot -126:sc= -0.189 USER MOD Set 1.3: A 14 ASN :FLIP amide:sc= -0.685! F(o=-0.97,f=0.64!) USER MOD Set 1.4: A 21 CYS SG : rot 49:sc= 0.904 USER MOD Set 1.5: A 24 CYS SG : rot -45:sc= 0.329 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 166:sc= -0.0353 (180deg=-0.231) USER MOD Single : A 11 CYS SG : rot 180:sc= -0.0115 USER MOD Single : A 13 ASN : amide:sc= -0.148 K(o=-0.15,f=-1.4) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 64 N ASP A 4 -3.800 7.109 1.240 1.00 0.00 N ATOM 65 CA ASP A 4 -3.222 5.766 1.362 1.00 0.00 C ATOM 66 C ASP A 4 -3.754 4.847 0.282 1.00 0.00 C ATOM 67 O ASP A 4 -4.591 5.297 -0.483 1.00 0.00 O ATOM 68 CB ASP A 4 -3.590 5.226 2.771 1.00 0.00 C ATOM 69 CG ASP A 4 -3.001 6.054 3.885 1.00 0.00 C ATOM 70 OD1 ASP A 4 -2.575 7.212 3.629 1.00 -0.50 O ATOM 71 OD2 ASP A 4 -2.960 5.544 5.036 1.00 -0.50 O ATOM 0 HA ASP A 4 -2.140 5.809 1.240 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -4.675 5.204 2.875 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -3.240 4.198 2.864 1.00 0.00 H new ATOM 76 N TRP A 5 -3.285 3.575 0.202 1.00 0.00 N ATOM 77 CA TRP A 5 -3.752 2.660 -0.843 1.00 0.00 C ATOM 78 C TRP A 5 -3.932 1.270 -0.285 1.00 0.00 C ATOM 79 O TRP A 5 -3.367 0.990 0.759 1.00 0.00 O ATOM 80 CB TRP A 5 -2.734 2.580 -2.003 1.00 0.00 C ATOM 81 CG TRP A 5 -1.369 2.213 -1.495 1.00 0.00 C ATOM 82 CD1 TRP A 5 -0.503 3.077 -0.947 1.00 0.00 C ATOM 83 CD2 TRP A 5 -0.702 0.863 -1.492 1.00 0.00 C ATOM 84 NE1 TRP A 5 0.594 2.453 -0.617 1.00 0.00 N ATOM 85 CE2 TRP A 5 0.530 1.144 -0.930 1.00 0.00 C ATOM 86 CE3 TRP A 5 -1.048 -0.424 -1.904 1.00 0.00 C ATOM 87 CZ2 TRP A 5 1.500 0.162 -0.749 1.00 0.00 C ATOM 88 CZ3 TRP A 5 -0.046 -1.398 -1.809 1.00 0.00 C ATOM 89 CH2 TRP A 5 1.195 -1.116 -1.227 1.00 0.00 C ATOM 0 H TRP A 5 -2.597 3.176 0.841 1.00 0.00 H new ATOM 0 HA TRP A 5 -4.702 3.046 -1.211 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -3.066 1.841 -2.733 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -2.689 3.539 -2.519 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -0.686 4.131 -0.801 1.00 0.00 H new ATOM 0 HE1 TRP A 5 1.399 2.900 -0.177 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -2.035 -0.657 -2.276 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 2.441 0.377 -0.264 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -0.235 -2.389 -2.194 1.00 0.00 H new ATOM 0 HH2 TRP A 5 1.932 -1.901 -1.145 1.00 0.00 H new ATOM 100 N LEU A 6 -4.719 0.414 -0.985 1.00 0.00 N ATOM 101 CA LEU A 6 -5.032 -0.915 -0.470 1.00 0.00 C ATOM 102 C LEU A 6 -4.275 -1.946 -1.272 1.00 0.00 C ATOM 103 O LEU A 6 -4.391 -1.932 -2.486 1.00 0.00 O ATOM 104 CB LEU A 6 -6.564 -1.154 -0.581 1.00 0.00 C ATOM 105 CG LEU A 6 -7.080 -2.228 0.421 1.00 0.00 C ATOM 106 CD1 LEU A 6 -7.337 -1.609 1.822 1.00 0.00 C ATOM 107 CD2 LEU A 6 -8.403 -2.849 -0.093 1.00 0.00 C ATOM 0 H LEU A 6 -5.136 0.628 -1.891 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.737 -0.996 0.576 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.088 -0.215 -0.402 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.806 -1.465 -1.597 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.311 -2.996 0.503 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.697 -2.382 2.501 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.409 -1.188 2.210 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.086 -0.821 1.740 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.753 -3.598 0.617 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -9.156 -2.067 -0.196 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.232 -3.319 -1.062 1.00 0.00 H new ATOM 119 N CYS A 7 -3.501 -2.848 -0.626 1.00 0.00 N ATOM 120 CA CYS A 7 -2.752 -3.836 -1.397 1.00 0.00 C ATOM 121 C CYS A 7 -3.730 -4.846 -1.942 1.00 0.00 C ATOM 122 O CYS A 7 -4.530 -5.336 -1.165 1.00 0.00 O ATOM 123 CB CYS A 7 -1.652 -4.456 -0.496 1.00 0.00 C ATOM 124 SG CYS A 7 -0.551 -5.614 -1.357 1.00 -1.00 S ATOM 0 H CYS A 7 -3.388 -2.905 0.386 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.237 -3.389 -2.247 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.053 -3.652 -0.068 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.129 -4.975 0.335 1.00 0.00 H new ATOM 0 HG CYS A 7 0.093 -6.331 -0.484 1.00 -1.00 H new ATOM 129 N ASN A 8 -3.692 -5.166 -3.258 1.00 0.00 N ATOM 130 CA ASN A 8 -4.620 -6.156 -3.807 1.00 0.00 C ATOM 131 C ASN A 8 -4.082 -7.564 -3.667 1.00 0.00 C ATOM 132 O ASN A 8 -4.771 -8.494 -4.054 1.00 0.00 O ATOM 133 CB ASN A 8 -4.930 -5.833 -5.298 1.00 0.00 C ATOM 134 CG ASN A 8 -6.412 -5.676 -5.529 1.00 0.00 C ATOM 135 OD1 ASN A 8 -6.957 -4.666 -5.113 1.00 0.00 O ATOM 136 ND2 ASN A 8 -7.099 -6.635 -6.183 1.00 0.00 N ATOM 0 H ASN A 8 -3.045 -4.761 -3.934 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.545 -6.102 -3.233 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.416 -4.917 -5.588 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -4.543 -6.630 -5.933 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -8.101 -6.527 -6.341 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.617 -7.468 -6.519 1.00 0.00 H new ATOM 143 N LYS A 9 -2.859 -7.736 -3.118 1.00 0.00 N ATOM 144 CA LYS A 9 -2.252 -9.056 -2.970 1.00 0.00 C ATOM 145 C LYS A 9 -2.694 -9.614 -1.634 1.00 0.00 C ATOM 146 O LYS A 9 -3.156 -10.743 -1.610 1.00 0.00 O ATOM 147 CB LYS A 9 -0.715 -8.832 -3.094 1.00 0.00 C ATOM 148 CG LYS A 9 0.120 -10.028 -3.620 1.00 0.00 C ATOM 149 CD LYS A 9 0.199 -11.203 -2.612 1.00 0.00 C ATOM 150 CE LYS A 9 1.196 -12.291 -3.096 1.00 0.00 C ATOM 151 NZ LYS A 9 2.585 -11.803 -3.241 1.00 1.00 N ATOM 0 H LYS A 9 -2.281 -6.970 -2.773 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.551 -9.785 -3.723 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.547 -7.982 -3.755 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.331 -8.554 -2.113 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.316 -10.386 -4.553 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.129 -9.686 -3.850 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.510 -10.829 -1.637 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.790 -11.643 -2.484 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.184 -13.122 -2.390 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.856 -12.682 -4.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.230 -12.614 -3.333 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 2.656 -11.206 -4.090 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 2.846 -11.246 -2.403 1.00 1.00 H new ATOM 165 N CYS A 10 -2.575 -8.828 -0.531 1.00 0.00 N ATOM 166 CA CYS A 10 -3.040 -9.278 0.783 1.00 0.00 C ATOM 167 C CYS A 10 -4.198 -8.473 1.340 1.00 0.00 C ATOM 168 O CYS A 10 -4.569 -8.729 2.473 1.00 0.00 O ATOM 169 CB CYS A 10 -1.861 -9.175 1.776 1.00 0.00 C ATOM 170 SG CYS A 10 -1.530 -7.420 2.109 1.00 -1.00 S ATOM 0 H CYS A 10 -2.165 -7.894 -0.537 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.398 -10.300 0.655 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.101 -9.697 2.703 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.975 -9.654 1.361 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.279 -7.161 1.868 1.00 -1.00 H new ATOM 175 N CYS A 11 -4.793 -7.510 0.601 1.00 0.00 N ATOM 176 CA CYS A 11 -5.965 -6.810 1.120 1.00 0.00 C ATOM 177 C CYS A 11 -5.717 -6.100 2.435 1.00 0.00 C ATOM 178 O CYS A 11 -6.546 -6.211 3.322 1.00 0.00 O ATOM 179 CB CYS A 11 -7.144 -7.813 1.196 1.00 0.00 C ATOM 180 SG CYS A 11 -8.737 -6.926 1.155 1.00 0.00 S ATOM 0 H CYS A 11 -4.486 -7.214 -0.326 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.217 -6.004 0.431 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.089 -8.513 0.362 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.071 -8.401 2.111 1.00 0.00 H new ATOM 0 HG CYS A 11 -9.713 -7.783 1.218 1.00 0.00 H new ATOM 186 N LEU A 12 -4.589 -5.359 2.562 1.00 0.00 N ATOM 187 CA LEU A 12 -4.291 -4.620 3.793 1.00 0.00 C ATOM 188 C LEU A 12 -3.875 -3.214 3.411 1.00 0.00 C ATOM 189 O LEU A 12 -3.320 -3.051 2.335 1.00 0.00 O ATOM 190 CB LEU A 12 -3.242 -5.424 4.610 1.00 0.00 C ATOM 191 CG LEU A 12 -2.904 -4.801 5.995 1.00 0.00 C ATOM 192 CD1 LEU A 12 -2.594 -5.893 7.051 1.00 0.00 C ATOM 193 CD2 LEU A 12 -1.690 -3.844 5.888 1.00 0.00 C ATOM 0 H LEU A 12 -3.884 -5.264 1.831 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.155 -4.512 4.448 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.613 -6.438 4.760 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.325 -5.504 4.026 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.783 -4.242 6.314 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.362 -5.421 8.006 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.462 -6.542 7.168 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.740 -6.485 6.722 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.473 -3.421 6.869 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.821 -4.397 5.531 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.921 -3.040 5.189 1.00 0.00 H new ATOM 205 N ASN A 13 -4.155 -2.192 4.258 1.00 0.00 N ATOM 206 CA ASN A 13 -3.938 -0.804 3.849 1.00 0.00 C ATOM 207 C ASN A 13 -2.543 -0.331 4.169 1.00 0.00 C ATOM 208 O ASN A 13 -1.970 -0.818 5.129 1.00 0.00 O ATOM 209 CB ASN A 13 -4.967 0.116 4.551 1.00 0.00 C ATOM 210 CG ASN A 13 -5.178 1.435 3.844 1.00 0.00 C ATOM 211 OD1 ASN A 13 -5.232 1.458 2.626 1.00 0.00 O ATOM 212 ND2 ASN A 13 -5.334 2.557 4.577 1.00 0.00 N ATOM 0 H ASN A 13 -4.522 -2.309 5.203 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.067 -0.757 2.768 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -5.921 -0.406 4.621 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.634 0.309 5.571 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -5.501 3.450 4.113 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -5.285 2.512 5.595 1.00 0.00 H new ATOM 219 N ASN A 14 -1.987 0.611 3.369 1.00 0.00 N ATOM 220 CA ASN A 14 -0.580 0.969 3.523 1.00 0.00 C ATOM 221 C ASN A 14 -0.423 2.450 3.279 1.00 0.00 C ATOM 222 O ASN A 14 -1.126 2.950 2.414 1.00 0.00 O ATOM 223 CB ASN A 14 0.236 0.187 2.460 1.00 0.00 C ATOM 224 CG ASN A 14 -0.542 -1.010 1.977 1.00 0.00 C ATOM 225 OD1 ASN A 14 -0.544 -2.136 2.720 1.00 0.00 O flip ATOM 226 ND2 ASN A 14 -1.166 -0.916 0.935 1.00 0.00 N flip ATOM 0 H ASN A 14 -2.484 1.116 2.635 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.229 0.725 4.525 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.470 0.840 1.619 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.186 -0.136 2.887 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.139 -0.047 0.401 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.715 -1.706 0.596 1.00 0.00 H new ATOM 233 N PHE A 15 0.469 3.173 3.994 1.00 0.00 N ATOM 234 CA PHE A 15 0.574 4.608 3.753 1.00 0.00 C ATOM 235 C PHE A 15 1.039 4.874 2.343 1.00 0.00 C ATOM 236 O PHE A 15 1.571 3.982 1.704 1.00 0.00 O ATOM 237 CB PHE A 15 1.520 5.327 4.748 1.00 0.00 C ATOM 238 CG PHE A 15 0.925 5.436 6.155 1.00 0.00 C ATOM 239 CD1 PHE A 15 -0.187 6.261 6.365 1.00 0.00 C ATOM 240 CD2 PHE A 15 1.482 4.750 7.234 1.00 0.00 C ATOM 241 CE1 PHE A 15 -0.743 6.383 7.638 1.00 0.00 C ATOM 242 CE2 PHE A 15 0.918 4.858 8.507 1.00 0.00 C ATOM 243 CZ PHE A 15 -0.193 5.677 8.711 1.00 0.00 C ATOM 0 H PHE A 15 1.094 2.798 4.708 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.426 5.014 3.904 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.466 4.787 4.799 1.00 0.00 H new ATOM 0 HB3 PHE A 15 1.743 6.326 4.374 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.616 6.805 5.537 1.00 0.00 H new ATOM 0 HD2 PHE A 15 2.355 4.132 7.084 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -1.599 7.023 7.795 1.00 0.00 H new ATOM 0 HE2 PHE A 15 1.342 4.307 9.334 1.00 0.00 H new ATOM 0 HZ PHE A 15 -0.627 5.765 9.696 1.00 0.00 H new ATOM 253 N ARG A 16 0.829 6.115 1.849 1.00 0.00 N ATOM 254 CA ARG A 16 1.187 6.425 0.471 1.00 0.00 C ATOM 255 C ARG A 16 2.674 6.422 0.285 1.00 0.00 C ATOM 256 O ARG A 16 3.144 5.770 -0.636 1.00 0.00 O ATOM 257 CB ARG A 16 0.559 7.771 0.036 1.00 0.00 C ATOM 258 CG ARG A 16 0.635 8.002 -1.496 1.00 0.00 C ATOM 259 CD ARG A 16 1.962 8.665 -1.959 1.00 0.00 C ATOM 260 NE ARG A 16 1.948 8.836 -3.409 1.00 0.00 N ATOM 261 CZ ARG A 16 2.195 7.872 -4.269 1.00 1.00 C ATOM 262 NH1 ARG A 16 2.488 6.640 -3.921 1.00 0.00 N ATOM 263 NH2 ARG A 16 2.147 8.153 -5.550 1.00 0.00 N ATOM 0 H ARG A 16 0.425 6.889 2.376 1.00 0.00 H new ATOM 0 HA ARG A 16 0.781 5.645 -0.173 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -0.484 7.799 0.352 1.00 0.00 H new ATOM 0 HB3 ARG A 16 1.069 8.587 0.548 1.00 0.00 H new ATOM 0 HG2 ARG A 16 0.519 7.045 -2.006 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -0.202 8.630 -1.803 1.00 0.00 H new ATOM 0 HD2 ARG A 16 2.086 9.631 -1.471 1.00 0.00 H new ATOM 0 HD3 ARG A 16 2.810 8.047 -1.664 1.00 0.00 H new ATOM 0 HE ARG A 16 1.733 9.762 -3.779 1.00 0.00 H new ATOM 0 HH11 ARG A 16 2.534 6.386 -2.934 1.00 0.00 H new ATOM 0 HH12 ARG A 16 2.669 5.937 -4.638 1.00 0.00 H new ATOM 0 HH21 ARG A 16 1.923 9.100 -5.856 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.334 7.425 -6.239 1.00 0.00 H new ATOM 277 N LYS A 17 3.415 7.134 1.158 1.00 0.00 N ATOM 278 CA LYS A 17 4.868 7.123 1.055 1.00 0.00 C ATOM 279 C LYS A 17 5.406 5.738 0.802 1.00 0.00 C ATOM 280 O LYS A 17 6.397 5.622 0.101 1.00 0.00 O ATOM 281 CB LYS A 17 5.521 7.619 2.373 1.00 0.00 C ATOM 282 CG LYS A 17 5.610 9.164 2.445 1.00 0.00 C ATOM 283 CD LYS A 17 6.283 9.604 3.776 1.00 0.00 C ATOM 284 CE LYS A 17 7.041 10.943 3.608 1.00 0.00 C ATOM 285 NZ LYS A 17 7.694 11.355 4.872 1.00 1.00 N ATOM 0 H LYS A 17 3.037 7.703 1.915 1.00 0.00 H new ATOM 0 HA LYS A 17 5.112 7.780 0.220 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.944 7.251 3.222 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.522 7.196 2.461 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.182 9.542 1.598 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.612 9.596 2.374 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.525 9.708 4.552 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.976 8.831 4.109 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.792 10.842 2.824 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.346 11.719 3.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.194 12.256 4.727 1.00 1.00 H new ATOM 0 HZ2 LYS A 17 6.973 11.474 5.612 1.00 1.00 H new ATOM 0 HZ3 LYS A 17 8.374 10.625 5.165 1.00 1.00 H new ATOM 299 N ARG A 18 4.772 4.681 1.349 1.00 0.00 N ATOM 300 CA ARG A 18 5.301 3.346 1.119 1.00 0.00 C ATOM 301 C ARG A 18 4.907 2.951 -0.288 1.00 0.00 C ATOM 302 O ARG A 18 3.744 2.652 -0.510 1.00 0.00 O ATOM 303 CB ARG A 18 4.793 2.271 2.118 1.00 0.00 C ATOM 304 CG ARG A 18 5.519 2.258 3.493 1.00 0.00 C ATOM 305 CD ARG A 18 5.155 3.455 4.405 1.00 0.00 C ATOM 306 NE ARG A 18 6.264 4.366 4.668 1.00 0.00 N ATOM 307 CZ ARG A 18 7.238 4.109 5.511 1.00 1.00 C ATOM 308 NH1 ARG A 18 7.368 2.962 6.133 1.00 0.00 N ATOM 309 NH2 ARG A 18 8.131 5.043 5.733 1.00 0.00 N ATOM 0 H ARG A 18 3.932 4.731 1.926 1.00 0.00 H new ATOM 0 HA ARG A 18 6.381 3.386 1.264 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.728 2.429 2.288 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.901 1.289 1.658 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.276 1.331 4.012 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.596 2.256 3.324 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.342 4.015 3.943 1.00 0.00 H new ATOM 0 HD3 ARG A 18 4.780 3.073 5.355 1.00 0.00 H new ATOM 0 HE ARG A 18 6.284 5.255 4.168 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.692 2.215 5.972 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.145 2.817 6.778 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.058 5.942 5.256 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.898 4.871 6.383 1.00 0.00 H new ATOM 323 N LEU A 19 5.867 2.920 -1.242 1.00 0.00 N ATOM 324 CA LEU A 19 5.576 2.368 -2.566 1.00 0.00 C ATOM 325 C LEU A 19 5.304 0.878 -2.520 1.00 0.00 C ATOM 326 O LEU A 19 4.925 0.353 -3.557 1.00 0.00 O ATOM 327 CB LEU A 19 6.742 2.625 -3.571 1.00 0.00 C ATOM 328 CG LEU A 19 6.562 3.955 -4.356 1.00 0.00 C ATOM 329 CD1 LEU A 19 7.935 4.515 -4.809 1.00 0.00 C ATOM 330 CD2 LEU A 19 5.672 3.740 -5.611 1.00 0.00 C ATOM 0 H LEU A 19 6.820 3.262 -1.117 1.00 0.00 H new ATOM 0 HA LEU A 19 4.679 2.885 -2.907 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.687 2.651 -3.029 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.801 1.795 -4.275 1.00 0.00 H new ATOM 0 HG LEU A 19 6.080 4.667 -3.686 1.00 0.00 H new ATOM 0 HD11 LEU A 19 7.786 5.446 -5.356 1.00 0.00 H new ATOM 0 HD12 LEU A 19 8.557 4.704 -3.934 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.429 3.789 -5.455 1.00 0.00 H new ATOM 0 HD21 LEU A 19 5.560 4.684 -6.144 1.00 0.00 H new ATOM 0 HD22 LEU A 19 6.140 3.006 -6.267 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.691 3.379 -5.304 1.00 0.00 H new ATOM 342 N LYS A 20 5.486 0.176 -1.377 1.00 0.00 N ATOM 343 CA LYS A 20 5.289 -1.271 -1.351 1.00 0.00 C ATOM 344 C LYS A 20 4.580 -1.688 -0.094 1.00 0.00 C ATOM 345 O LYS A 20 4.545 -0.924 0.855 1.00 0.00 O ATOM 346 CB LYS A 20 6.664 -1.963 -1.532 1.00 0.00 C ATOM 347 CG LYS A 20 7.591 -1.784 -0.294 1.00 0.00 C ATOM 348 CD LYS A 20 9.070 -1.527 -0.687 1.00 0.00 C ATOM 349 CE LYS A 20 9.712 -2.724 -1.434 1.00 0.00 C ATOM 350 NZ LYS A 20 11.127 -2.439 -1.747 1.00 1.00 N ATOM 0 H LYS A 20 5.763 0.587 -0.485 1.00 0.00 H new ATOM 0 HA LYS A 20 4.645 -1.583 -2.173 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.510 -3.026 -1.716 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.159 -1.556 -2.414 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.229 -0.951 0.309 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.535 -2.676 0.329 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.124 -0.640 -1.318 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.648 -1.314 0.212 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.643 -3.622 -0.821 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.163 -2.923 -2.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.542 -3.251 -2.247 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 11.186 -1.594 -2.350 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 11.651 -2.272 -0.864 1.00 1.00 H new ATOM 364 N CYS A 21 3.972 -2.892 -0.071 1.00 0.00 N ATOM 365 CA CYS A 21 3.118 -3.226 1.059 1.00 0.00 C ATOM 366 C CYS A 21 3.986 -3.441 2.268 1.00 0.00 C ATOM 367 O CYS A 21 5.093 -3.922 2.091 1.00 0.00 O ATOM 368 CB CYS A 21 2.283 -4.485 0.737 1.00 0.00 C ATOM 369 SG CYS A 21 1.071 -4.814 2.051 1.00 -1.00 S ATOM 0 H CYS A 21 4.056 -3.610 -0.790 1.00 0.00 H new ATOM 0 HA CYS A 21 2.422 -2.412 1.261 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.767 -4.351 -0.214 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.943 -5.345 0.622 1.00 0.00 H new ATOM 0 HG CYS A 21 0.418 -3.723 2.322 1.00 -1.00 H new ATOM 374 N PHE A 22 3.497 -3.096 3.481 1.00 0.00 N ATOM 375 CA PHE A 22 4.278 -3.331 4.692 1.00 0.00 C ATOM 376 C PHE A 22 3.772 -4.563 5.408 1.00 0.00 C ATOM 377 O PHE A 22 3.820 -4.605 6.625 1.00 0.00 O ATOM 378 CB PHE A 22 4.223 -2.036 5.544 1.00 0.00 C ATOM 379 CG PHE A 22 5.118 -2.081 6.791 1.00 0.00 C ATOM 380 CD1 PHE A 22 6.502 -2.238 6.665 1.00 0.00 C ATOM 381 CD2 PHE A 22 4.561 -1.951 8.067 1.00 0.00 C ATOM 382 CE1 PHE A 22 7.310 -2.324 7.798 1.00 0.00 C ATOM 383 CE2 PHE A 22 5.372 -2.005 9.203 1.00 0.00 C ATOM 384 CZ PHE A 22 6.749 -2.206 9.071 1.00 0.00 C ATOM 0 H PHE A 22 2.586 -2.665 3.635 1.00 0.00 H new ATOM 0 HA PHE A 22 5.324 -3.540 4.468 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.521 -1.190 4.924 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.193 -1.858 5.853 1.00 0.00 H new ATOM 0 HD1 PHE A 22 6.948 -2.293 5.683 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.496 -1.808 8.175 1.00 0.00 H new ATOM 0 HE1 PHE A 22 8.373 -2.482 7.691 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.935 -1.891 10.184 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.375 -2.270 9.949 1.00 0.00 H new ATOM 394 N ARG A 23 3.303 -5.576 4.640 1.00 0.00 N ATOM 395 CA ARG A 23 2.897 -6.857 5.207 1.00 0.00 C ATOM 396 C ARG A 23 3.400 -7.944 4.280 1.00 0.00 C ATOM 397 O ARG A 23 4.287 -8.676 4.692 1.00 0.00 O ATOM 398 CB ARG A 23 1.367 -6.906 5.468 1.00 0.00 C ATOM 399 CG ARG A 23 0.939 -8.266 6.101 1.00 0.00 C ATOM 400 CD ARG A 23 -0.005 -9.137 5.223 1.00 0.00 C ATOM 401 NE ARG A 23 -1.401 -8.995 5.637 1.00 0.00 N ATOM 402 CZ ARG A 23 -1.892 -9.516 6.742 1.00 1.00 C ATOM 403 NH1 ARG A 23 -1.169 -10.188 7.608 1.00 0.00 N ATOM 404 NH2 ARG A 23 -3.170 -9.357 6.999 1.00 0.00 N ATOM 0 H ARG A 23 3.202 -5.517 3.627 1.00 0.00 H new ATOM 0 HA ARG A 23 3.340 -7.010 6.191 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.084 -6.089 6.132 1.00 0.00 H new ATOM 0 HB3 ARG A 23 0.832 -6.755 4.531 1.00 0.00 H new ATOM 0 HG2 ARG A 23 1.836 -8.843 6.324 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.444 -8.066 7.051 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.097 -8.846 4.177 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.292 -10.183 5.294 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.029 -8.462 5.036 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.173 -10.328 7.441 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -1.604 -10.570 8.448 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.760 -8.839 6.349 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.572 -9.752 7.849 1.00 0.00 H new ATOM 418 N CYS A 24 2.889 -8.056 3.031 1.00 0.00 N ATOM 419 CA CYS A 24 3.451 -9.024 2.091 1.00 0.00 C ATOM 420 C CYS A 24 4.706 -8.530 1.404 1.00 0.00 C ATOM 421 O CYS A 24 5.336 -9.327 0.730 1.00 0.00 O ATOM 422 CB CYS A 24 2.398 -9.489 1.050 1.00 0.00 C ATOM 423 SG CYS A 24 1.824 -8.139 -0.028 1.00 -1.00 S ATOM 0 H CYS A 24 2.113 -7.502 2.669 1.00 0.00 H new ATOM 0 HA CYS A 24 3.743 -9.885 2.693 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.827 -10.281 0.436 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.543 -9.919 1.572 1.00 0.00 H new ATOM 0 HG CYS A 24 1.570 -7.087 0.692 1.00 -1.00 H new ATOM 428 N GLY A 25 5.114 -7.244 1.543 1.00 0.00 N ATOM 429 CA GLY A 25 6.342 -6.792 0.898 1.00 0.00 C ATOM 430 C GLY A 25 6.241 -6.667 -0.602 1.00 0.00 C ATOM 431 O GLY A 25 7.261 -6.391 -1.212 1.00 0.00 O ATOM 0 H GLY A 25 4.620 -6.532 2.081 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.623 -5.825 1.314 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.144 -7.489 1.140 1.00 0.00 H new ATOM 435 N ALA A 26 5.053 -6.863 -1.218 1.00 0.00 N ATOM 436 CA ALA A 26 4.967 -6.833 -2.672 1.00 0.00 C ATOM 437 C ALA A 26 4.690 -5.423 -3.122 1.00 0.00 C ATOM 438 O ALA A 26 4.063 -4.693 -2.373 1.00 0.00 O ATOM 439 CB ALA A 26 3.839 -7.777 -3.152 1.00 0.00 C ATOM 0 H ALA A 26 4.171 -7.038 -0.736 1.00 0.00 H new ATOM 0 HA ALA A 26 5.910 -7.171 -3.102 1.00 0.00 H new ATOM 0 HB1 ALA A 26 3.780 -7.750 -4.240 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.053 -8.795 -2.826 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.888 -7.452 -2.729 1.00 0.00 H new ATOM 445 N ASP A 27 5.162 -5.022 -4.323 1.00 0.00 N ATOM 446 CA ASP A 27 4.968 -3.638 -4.739 1.00 0.00 C ATOM 447 C ASP A 27 3.529 -3.397 -5.115 1.00 0.00 C ATOM 448 O ASP A 27 2.812 -4.346 -5.386 1.00 0.00 O ATOM 449 CB ASP A 27 5.916 -3.231 -5.895 1.00 0.00 C ATOM 450 CG ASP A 27 5.971 -1.731 -6.041 1.00 0.00 C ATOM 451 OD1 ASP A 27 6.812 -1.095 -5.349 1.00 -0.50 O ATOM 452 OD2 ASP A 27 5.169 -1.172 -6.837 1.00 -0.50 O ATOM 0 H ASP A 27 5.658 -5.616 -4.988 1.00 0.00 H new ATOM 0 HA ASP A 27 5.220 -3.007 -3.887 1.00 0.00 H new ATOM 0 HB2 ASP A 27 6.917 -3.619 -5.704 1.00 0.00 H new ATOM 0 HB3 ASP A 27 5.573 -3.679 -6.827 1.00 0.00 H new ATOM 457 N LYS A 28 3.110 -2.113 -5.146 1.00 0.00 N ATOM 458 CA LYS A 28 1.760 -1.777 -5.591 1.00 0.00 C ATOM 459 C LYS A 28 1.486 -2.342 -6.962 1.00 0.00 C ATOM 460 O LYS A 28 0.339 -2.664 -7.218 1.00 0.00 O ATOM 461 CB LYS A 28 1.590 -0.233 -5.638 1.00 0.00 C ATOM 462 CG LYS A 28 1.518 0.316 -4.187 1.00 0.00 C ATOM 463 CD LYS A 28 2.061 1.747 -3.951 1.00 0.00 C ATOM 464 CE LYS A 28 1.101 2.892 -4.380 1.00 0.00 C ATOM 465 NZ LYS A 28 1.205 3.222 -5.815 1.00 1.00 N ATOM 0 H LYS A 28 3.682 -1.314 -4.872 1.00 0.00 H new ATOM 0 HA LYS A 28 1.054 -2.211 -4.883 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.426 0.221 -6.171 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.684 0.029 -6.184 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.477 0.291 -3.866 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.067 -0.366 -3.539 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.290 1.863 -2.892 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.000 1.857 -4.494 1.00 0.00 H new ATOM 0 HE2 LYS A 28 0.075 2.603 -4.152 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.320 3.783 -3.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 0.543 3.991 -6.043 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 2.176 3.525 -6.032 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 0.970 2.383 -6.382 1.00 1.00 H new ATOM 479 N PHE A 29 2.512 -2.463 -7.840 1.00 0.00 N ATOM 480 CA PHE A 29 2.283 -2.971 -9.189 1.00 0.00 C ATOM 481 C PHE A 29 2.811 -4.381 -9.330 1.00 0.00 C ATOM 482 O PHE A 29 3.405 -4.709 -10.345 1.00 0.00 O ATOM 483 CB PHE A 29 2.909 -1.947 -10.173 1.00 0.00 C ATOM 484 CG PHE A 29 1.982 -1.686 -11.366 1.00 0.00 C ATOM 485 CD1 PHE A 29 0.805 -0.960 -11.161 1.00 0.00 C ATOM 486 CD2 PHE A 29 2.297 -2.143 -12.647 1.00 0.00 C ATOM 487 CE1 PHE A 29 -0.039 -0.666 -12.233 1.00 0.00 C ATOM 488 CE2 PHE A 29 1.460 -1.840 -13.722 1.00 0.00 C ATOM 489 CZ PHE A 29 0.294 -1.098 -13.518 1.00 0.00 C ATOM 0 H PHE A 29 3.480 -2.218 -7.633 1.00 0.00 H new ATOM 0 HA PHE A 29 1.221 -3.059 -9.419 1.00 0.00 H new ATOM 0 HB2 PHE A 29 3.106 -1.011 -9.651 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.869 -2.321 -10.530 1.00 0.00 H new ATOM 0 HD1 PHE A 29 0.547 -0.625 -10.167 1.00 0.00 H new ATOM 0 HD2 PHE A 29 3.189 -2.731 -12.806 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.948 -0.106 -12.069 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.715 -2.180 -14.715 1.00 0.00 H new ATOM 0 HZ PHE A 29 -0.348 -0.859 -14.353 1.00 0.00 H new ATOM 499 N ASP A 30 2.573 -5.228 -8.304 1.00 0.00 N ATOM 500 CA ASP A 30 3.031 -6.616 -8.332 1.00 0.00 C ATOM 501 C ASP A 30 2.134 -7.451 -7.415 1.00 0.00 C ATOM 502 O ASP A 30 1.468 -8.378 -7.872 1.00 0.00 O ATOM 503 CB ASP A 30 4.500 -6.755 -7.862 1.00 0.00 C ATOM 504 CG ASP A 30 5.482 -6.632 -8.999 1.00 0.00 C ATOM 505 OD1 ASP A 30 5.788 -5.481 -9.411 1.00 -0.50 O ATOM 506 OD2 ASP A 30 5.960 -7.694 -9.483 1.00 -0.50 O ATOM 0 H ASP A 30 2.069 -4.968 -7.456 1.00 0.00 H new ATOM 0 HA ASP A 30 2.976 -6.967 -9.362 1.00 0.00 H new ATOM 0 HB2 ASP A 30 4.714 -5.989 -7.116 1.00 0.00 H new ATOM 0 HB3 ASP A 30 4.633 -7.721 -7.374 1.00 0.00 H new