USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=5 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 -176:sc= 0.149 USER MOD Set 1.2: A 10 CYS SG : rot 150:sc= 0.0412 USER MOD Set 1.3: A 14 ASN : amide:sc= -0.0728 K(o=0.38,f=-5.5!) USER MOD Set 1.4: A 21 CYS SG : rot 18:sc= 0.116 USER MOD Set 1.5: A 24 CYS SG : rot -95:sc= 0.146 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 CYS SG : rot 180:sc= -0.0225 USER MOD Single : A 13 ASN : amide:sc= -0.633 K(o=-0.63,f=-2.3!) 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 -3.250 6.709 1.239 1.00 0.00 N ATOM 65 CA ASP A 4 -2.850 5.305 1.333 1.00 0.00 C ATOM 66 C ASP A 4 -3.515 4.436 0.287 1.00 0.00 C ATOM 67 O ASP A 4 -4.492 4.878 -0.296 1.00 0.00 O ATOM 68 CB ASP A 4 -3.178 4.801 2.765 1.00 0.00 C ATOM 69 CG ASP A 4 -4.596 5.111 3.163 1.00 0.00 C ATOM 70 OD1 ASP A 4 -5.491 5.092 2.277 1.00 -0.50 O ATOM 71 OD2 ASP A 4 -4.826 5.378 4.373 1.00 -0.50 O ATOM 0 HA ASP A 4 -1.780 5.234 1.140 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.015 3.725 2.816 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.493 5.262 3.477 1.00 0.00 H new ATOM 76 N TRP A 5 -2.992 3.209 0.034 1.00 0.00 N ATOM 77 CA TRP A 5 -3.515 2.364 -1.041 1.00 0.00 C ATOM 78 C TRP A 5 -3.748 0.951 -0.573 1.00 0.00 C ATOM 79 O TRP A 5 -3.000 0.501 0.278 1.00 0.00 O ATOM 80 CB TRP A 5 -2.513 2.318 -2.220 1.00 0.00 C ATOM 81 CG TRP A 5 -1.077 2.086 -1.815 1.00 0.00 C ATOM 82 CD1 TRP A 5 -0.181 3.051 -1.563 1.00 0.00 C ATOM 83 CD2 TRP A 5 -0.351 0.775 -1.642 1.00 0.00 C ATOM 84 NE1 TRP A 5 0.979 2.522 -1.279 1.00 0.00 N ATOM 85 CE2 TRP A 5 0.938 1.174 -1.341 1.00 0.00 C ATOM 86 CE3 TRP A 5 -0.690 -0.576 -1.732 1.00 0.00 C ATOM 87 CZ2 TRP A 5 1.972 0.256 -1.164 1.00 0.00 C ATOM 88 CZ3 TRP A 5 0.342 -1.506 -1.579 1.00 0.00 C ATOM 89 CH2 TRP A 5 1.659 -1.097 -1.336 1.00 0.00 C ATOM 0 H TRP A 5 -2.220 2.798 0.558 1.00 0.00 H new ATOM 0 HA TRP A 5 -4.463 2.799 -1.357 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -2.816 1.527 -2.906 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -2.575 3.258 -2.769 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -0.388 4.111 -1.591 1.00 0.00 H new ATOM 0 HE1 TRP A 5 1.812 3.060 -1.040 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -1.708 -0.890 -1.912 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 2.971 0.575 -0.905 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 0.119 -2.560 -1.650 1.00 0.00 H new ATOM 0 HH2 TRP A 5 2.444 -1.836 -1.281 1.00 0.00 H new ATOM 100 N LEU A 6 -4.764 0.241 -1.128 1.00 0.00 N ATOM 101 CA LEU A 6 -4.991 -1.142 -0.719 1.00 0.00 C ATOM 102 C LEU A 6 -4.096 -2.052 -1.522 1.00 0.00 C ATOM 103 O LEU A 6 -3.966 -1.850 -2.718 1.00 0.00 O ATOM 104 CB LEU A 6 -6.455 -1.655 -0.842 1.00 0.00 C ATOM 105 CG LEU A 6 -7.290 -1.436 0.454 1.00 0.00 C ATOM 106 CD1 LEU A 6 -7.525 0.068 0.739 1.00 0.00 C ATOM 107 CD2 LEU A 6 -8.649 -2.177 0.336 1.00 0.00 C ATOM 0 H LEU A 6 -5.409 0.599 -1.832 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.762 -1.159 0.347 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.944 -1.145 -1.672 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.442 -2.718 -1.084 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.723 -1.844 1.291 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.111 0.178 1.651 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.565 0.569 0.862 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.064 0.516 -0.095 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -9.229 -2.020 1.245 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -9.202 -1.788 -0.519 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.471 -3.244 0.198 1.00 0.00 H new ATOM 119 N CYS A 7 -3.489 -3.067 -0.864 1.00 0.00 N ATOM 120 CA CYS A 7 -2.629 -4.002 -1.584 1.00 0.00 C ATOM 121 C CYS A 7 -3.508 -4.890 -2.421 1.00 0.00 C ATOM 122 O CYS A 7 -4.686 -4.982 -2.112 1.00 0.00 O ATOM 123 CB CYS A 7 -1.822 -4.817 -0.539 1.00 0.00 C ATOM 124 SG CYS A 7 -0.595 -5.983 -1.187 1.00 -1.00 S ATOM 0 H CYS A 7 -3.581 -3.247 0.136 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.926 -3.490 -2.241 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.310 -4.115 0.118 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.528 -5.374 0.077 1.00 0.00 H new ATOM 0 HG CYS A 7 -0.068 -6.650 -0.203 1.00 -1.00 H new ATOM 129 N ASN A 8 -2.946 -5.539 -3.470 1.00 0.00 N ATOM 130 CA ASN A 8 -3.739 -6.452 -4.292 1.00 0.00 C ATOM 131 C ASN A 8 -3.332 -7.870 -3.962 1.00 0.00 C ATOM 132 O ASN A 8 -3.220 -8.704 -4.847 1.00 0.00 O ATOM 133 CB ASN A 8 -3.539 -6.066 -5.782 1.00 0.00 C ATOM 134 CG ASN A 8 -4.852 -6.115 -6.520 1.00 0.00 C ATOM 135 OD1 ASN A 8 -5.075 -7.031 -7.296 1.00 0.00 O ATOM 136 ND2 ASN A 8 -5.744 -5.128 -6.286 1.00 0.00 N ATOM 0 H ASN A 8 -1.971 -5.444 -3.753 1.00 0.00 H new ATOM 0 HA ASN A 8 -4.807 -6.378 -4.088 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.114 -5.065 -5.851 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.827 -6.747 -6.248 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.644 -5.130 -6.766 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.518 -4.381 -5.629 1.00 0.00 H new ATOM 143 N LYS A 9 -3.103 -8.138 -2.657 1.00 0.00 N ATOM 144 CA LYS A 9 -2.617 -9.441 -2.220 1.00 0.00 C ATOM 145 C LYS A 9 -3.163 -9.702 -0.829 1.00 0.00 C ATOM 146 O LYS A 9 -3.886 -10.674 -0.677 1.00 0.00 O ATOM 147 CB LYS A 9 -1.066 -9.414 -2.324 1.00 0.00 C ATOM 148 CG LYS A 9 -0.428 -10.770 -2.720 1.00 0.00 C ATOM 149 CD LYS A 9 -0.518 -11.835 -1.599 1.00 0.00 C ATOM 150 CE LYS A 9 0.115 -13.165 -2.085 1.00 0.00 C ATOM 151 NZ LYS A 9 0.223 -14.146 -0.987 1.00 1.00 N ATOM 0 H LYS A 9 -3.249 -7.467 -1.903 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.959 -10.271 -2.838 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.776 -8.662 -3.058 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.655 -9.099 -1.365 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.922 -11.150 -3.614 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.619 -10.610 -2.978 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.002 -11.481 -0.706 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.560 -11.997 -1.322 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.489 -13.584 -2.890 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.105 -12.969 -2.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.650 -15.024 -1.346 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 0.819 -13.755 -0.230 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 -0.724 -14.351 -0.610 1.00 1.00 H new ATOM 165 N CYS A 10 -2.861 -8.838 0.175 1.00 0.00 N ATOM 166 CA CYS A 10 -3.469 -8.950 1.504 1.00 0.00 C ATOM 167 C CYS A 10 -4.473 -7.849 1.804 1.00 0.00 C ATOM 168 O CYS A 10 -4.928 -7.767 2.934 1.00 0.00 O ATOM 169 CB CYS A 10 -2.344 -8.932 2.566 1.00 0.00 C ATOM 170 SG CYS A 10 -1.541 -7.301 2.511 1.00 -1.00 S ATOM 0 H CYS A 10 -2.203 -8.065 0.079 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.024 -9.887 1.530 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.754 -9.121 3.558 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.619 -9.720 2.365 1.00 0.00 H new ATOM 0 HG CYS A 10 -1.090 -7.000 3.692 1.00 -1.00 H new ATOM 175 N CYS A 11 -4.860 -6.994 0.830 1.00 0.00 N ATOM 176 CA CYS A 11 -5.911 -6.008 1.070 1.00 0.00 C ATOM 177 C CYS A 11 -5.661 -5.064 2.228 1.00 0.00 C ATOM 178 O CYS A 11 -6.619 -4.535 2.772 1.00 0.00 O ATOM 179 CB CYS A 11 -7.255 -6.781 1.189 1.00 0.00 C ATOM 180 SG CYS A 11 -8.469 -6.161 -0.020 1.00 0.00 S ATOM 0 H CYS A 11 -4.462 -6.974 -0.109 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.936 -5.322 0.224 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.083 -7.845 1.025 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.653 -6.674 2.198 1.00 0.00 H new ATOM 0 HG CYS A 11 -9.580 -6.826 0.101 1.00 0.00 H new ATOM 186 N LEU A 12 -4.388 -4.822 2.606 1.00 0.00 N ATOM 187 CA LEU A 12 -4.095 -3.919 3.717 1.00 0.00 C ATOM 188 C LEU A 12 -3.933 -2.520 3.170 1.00 0.00 C ATOM 189 O LEU A 12 -3.463 -2.397 2.052 1.00 0.00 O ATOM 190 CB LEU A 12 -2.836 -4.458 4.449 1.00 0.00 C ATOM 191 CG LEU A 12 -2.377 -3.627 5.678 1.00 0.00 C ATOM 192 CD1 LEU A 12 -1.526 -4.530 6.612 1.00 0.00 C ATOM 193 CD2 LEU A 12 -1.561 -2.366 5.279 1.00 0.00 C ATOM 0 H LEU A 12 -3.567 -5.235 2.162 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.902 -3.875 4.449 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.035 -5.479 4.775 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.013 -4.506 3.735 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.272 -3.276 6.192 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.200 -3.953 7.478 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.126 -5.377 6.945 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.654 -4.895 6.070 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.267 -1.824 6.178 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.670 -2.668 4.729 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.174 -1.720 4.650 1.00 0.00 H new ATOM 205 N ASN A 13 -4.305 -1.473 3.949 1.00 0.00 N ATOM 206 CA ASN A 13 -4.218 -0.101 3.449 1.00 0.00 C ATOM 207 C ASN A 13 -2.841 0.448 3.755 1.00 0.00 C ATOM 208 O ASN A 13 -2.622 0.888 4.872 1.00 0.00 O ATOM 209 CB ASN A 13 -5.351 0.722 4.115 1.00 0.00 C ATOM 210 CG ASN A 13 -5.650 2.024 3.416 1.00 0.00 C ATOM 211 OD1 ASN A 13 -5.099 2.301 2.362 1.00 0.00 O ATOM 212 ND2 ASN A 13 -6.554 2.840 3.995 1.00 0.00 N ATOM 0 H ASN A 13 -4.658 -1.560 4.902 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.351 -0.052 2.368 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -6.258 0.118 4.142 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.076 0.930 5.149 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.800 3.725 3.552 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -6.992 2.572 4.876 1.00 0.00 H new ATOM 219 N ASN A 14 -1.897 0.414 2.782 1.00 0.00 N ATOM 220 CA ASN A 14 -0.509 0.787 3.061 1.00 0.00 C ATOM 221 C ASN A 14 -0.288 2.249 2.792 1.00 0.00 C ATOM 222 O ASN A 14 -0.993 2.804 1.967 1.00 0.00 O ATOM 223 CB ASN A 14 0.495 -0.011 2.195 1.00 0.00 C ATOM 224 CG ASN A 14 0.306 -1.466 2.529 1.00 0.00 C ATOM 225 OD1 ASN A 14 0.974 -1.949 3.428 1.00 0.00 O ATOM 226 ND2 ASN A 14 -0.603 -2.193 1.851 1.00 0.00 N ATOM 0 H ASN A 14 -2.077 0.136 1.817 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.337 0.558 4.113 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.316 0.167 1.135 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.518 0.303 2.403 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.747 -3.175 2.085 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.147 -1.761 1.104 1.00 0.00 H new ATOM 233 N PHE A 15 0.688 2.881 3.479 1.00 0.00 N ATOM 234 CA PHE A 15 0.842 4.328 3.354 1.00 0.00 C ATOM 235 C PHE A 15 1.121 4.720 1.928 1.00 0.00 C ATOM 236 O PHE A 15 1.537 3.881 1.147 1.00 0.00 O ATOM 237 CB PHE A 15 2.017 4.869 4.207 1.00 0.00 C ATOM 238 CG PHE A 15 1.647 5.163 5.672 1.00 0.00 C ATOM 239 CD1 PHE A 15 0.767 4.355 6.400 1.00 0.00 C ATOM 240 CD2 PHE A 15 2.207 6.282 6.297 1.00 0.00 C ATOM 241 CE1 PHE A 15 0.434 4.675 7.717 1.00 0.00 C ATOM 242 CE2 PHE A 15 1.876 6.604 7.617 1.00 0.00 C ATOM 243 CZ PHE A 15 0.983 5.806 8.326 1.00 0.00 C ATOM 0 H PHE A 15 1.354 2.424 4.102 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.098 4.755 3.703 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.830 4.143 4.187 1.00 0.00 H new ATOM 0 HB3 PHE A 15 2.394 5.783 3.748 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.342 3.476 5.939 1.00 0.00 H new ATOM 0 HD2 PHE A 15 2.903 6.904 5.754 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -0.250 4.046 8.267 1.00 0.00 H new ATOM 0 HE2 PHE A 15 2.314 7.473 8.087 1.00 0.00 H new ATOM 0 HZ PHE A 15 0.716 6.060 9.341 1.00 0.00 H new ATOM 253 N ARG A 16 0.904 6.011 1.589 1.00 0.00 N ATOM 254 CA ARG A 16 1.246 6.464 0.249 1.00 0.00 C ATOM 255 C ARG A 16 2.739 6.460 0.077 1.00 0.00 C ATOM 256 O ARG A 16 3.212 5.874 -0.883 1.00 0.00 O ATOM 257 CB ARG A 16 0.658 7.858 -0.090 1.00 0.00 C ATOM 258 CG ARG A 16 1.169 8.331 -1.481 1.00 0.00 C ATOM 259 CD ARG A 16 0.135 9.155 -2.306 1.00 0.00 C ATOM 260 NE ARG A 16 0.437 10.572 -2.510 1.00 0.00 N ATOM 261 CZ ARG A 16 -0.276 11.347 -3.299 1.00 1.00 C ATOM 262 NH1 ARG A 16 -1.350 10.942 -3.936 1.00 0.00 N ATOM 263 NH2 ARG A 16 0.104 12.591 -3.465 1.00 0.00 N ATOM 0 H ARG A 16 0.510 6.721 2.205 1.00 0.00 H new ATOM 0 HA ARG A 16 0.793 5.765 -0.453 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -0.431 7.811 -0.091 1.00 0.00 H new ATOM 0 HB3 ARG A 16 0.946 8.578 0.676 1.00 0.00 H new ATOM 0 HG2 ARG A 16 2.065 8.936 -1.338 1.00 0.00 H new ATOM 0 HG3 ARG A 16 1.464 7.457 -2.062 1.00 0.00 H new ATOM 0 HD2 ARG A 16 0.028 8.686 -3.284 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -0.833 9.081 -1.810 1.00 0.00 H new ATOM 0 HE ARG A 16 1.235 10.977 -2.019 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -1.672 9.980 -3.832 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -1.862 11.590 -4.535 1.00 0.00 H new ATOM 0 HH21 ARG A 16 0.936 12.938 -2.988 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -0.432 13.211 -4.072 1.00 0.00 H new ATOM 277 N LYS A 17 3.499 7.106 0.989 1.00 0.00 N ATOM 278 CA LYS A 17 4.944 7.125 0.794 1.00 0.00 C ATOM 279 C LYS A 17 5.483 5.732 0.590 1.00 0.00 C ATOM 280 O LYS A 17 6.463 5.589 -0.122 1.00 0.00 O ATOM 281 CB LYS A 17 5.730 7.852 1.918 1.00 0.00 C ATOM 282 CG LYS A 17 5.584 7.209 3.328 1.00 0.00 C ATOM 283 CD LYS A 17 6.965 6.998 4.013 1.00 0.00 C ATOM 284 CE LYS A 17 7.694 5.748 3.453 1.00 0.00 C ATOM 285 NZ LYS A 17 9.124 5.749 3.828 1.00 1.00 N ATOM 0 H LYS A 17 3.152 7.591 1.817 1.00 0.00 H new ATOM 0 HA LYS A 17 5.103 7.712 -0.111 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.786 7.873 1.650 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.393 8.887 1.968 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.961 7.846 3.955 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.072 6.251 3.239 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.586 7.881 3.861 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.826 6.888 5.088 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.217 4.845 3.833 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.600 5.725 2.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.585 4.902 3.440 1.00 1.00 H new ATOM 0 HZ2 LYS A 17 9.583 6.600 3.444 1.00 1.00 H new ATOM 0 HZ3 LYS A 17 9.211 5.746 4.864 1.00 1.00 H new ATOM 299 N ARG A 18 4.856 4.691 1.181 1.00 0.00 N ATOM 300 CA ARG A 18 5.378 3.351 0.965 1.00 0.00 C ATOM 301 C ARG A 18 5.118 2.947 -0.464 1.00 0.00 C ATOM 302 O ARG A 18 3.961 2.891 -0.847 1.00 0.00 O ATOM 303 CB ARG A 18 4.684 2.291 1.859 1.00 0.00 C ATOM 304 CG ARG A 18 5.117 2.362 3.345 1.00 0.00 C ATOM 305 CD ARG A 18 6.451 1.625 3.644 1.00 0.00 C ATOM 306 NE ARG A 18 6.322 0.181 3.445 1.00 0.00 N ATOM 307 CZ ARG A 18 7.340 -0.648 3.466 1.00 1.00 C ATOM 308 NH1 ARG A 18 8.569 -0.271 3.722 1.00 0.00 N ATOM 309 NH2 ARG A 18 7.119 -1.917 3.219 1.00 0.00 N ATOM 0 H ARG A 18 4.032 4.757 1.778 1.00 0.00 H new ATOM 0 HA ARG A 18 6.440 3.384 1.207 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.604 2.424 1.796 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.906 1.297 1.470 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.217 3.408 3.635 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.329 1.934 3.964 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.236 2.014 2.996 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.757 1.826 4.671 1.00 0.00 H new ATOM 0 HE ARG A 18 5.391 -0.202 3.281 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.771 0.709 3.918 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.323 -0.958 3.725 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.173 -2.240 3.017 1.00 0.00 H new ATOM 0 HH22 ARG A 18 7.893 -2.581 3.229 1.00 0.00 H new ATOM 323 N LEU A 19 6.175 2.642 -1.249 1.00 0.00 N ATOM 324 CA LEU A 19 5.958 1.979 -2.528 1.00 0.00 C ATOM 325 C LEU A 19 5.629 0.520 -2.297 1.00 0.00 C ATOM 326 O LEU A 19 4.956 -0.028 -3.158 1.00 0.00 O ATOM 327 CB LEU A 19 7.226 2.097 -3.415 1.00 0.00 C ATOM 328 CG LEU A 19 7.415 3.554 -3.938 1.00 0.00 C ATOM 329 CD1 LEU A 19 8.857 4.065 -3.695 1.00 0.00 C ATOM 330 CD2 LEU A 19 7.067 3.644 -5.448 1.00 0.00 C ATOM 0 H LEU A 19 7.149 2.841 -1.020 1.00 0.00 H new ATOM 0 HA LEU A 19 5.125 2.461 -3.039 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.103 1.797 -2.842 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.147 1.412 -4.259 1.00 0.00 H new ATOM 0 HG LEU A 19 6.732 4.192 -3.377 1.00 0.00 H new ATOM 0 HD11 LEU A 19 8.951 5.083 -4.072 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.072 4.053 -2.627 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.564 3.419 -4.215 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.205 4.669 -5.793 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.721 2.980 -6.012 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.029 3.347 -5.601 1.00 0.00 H new ATOM 342 N LYS A 20 6.072 -0.116 -1.180 1.00 0.00 N ATOM 343 CA LYS A 20 5.802 -1.538 -0.969 1.00 0.00 C ATOM 344 C LYS A 20 4.891 -1.820 0.193 1.00 0.00 C ATOM 345 O LYS A 20 4.778 -1.018 1.100 1.00 0.00 O ATOM 346 CB LYS A 20 7.109 -2.355 -0.807 1.00 0.00 C ATOM 347 CG LYS A 20 7.725 -2.670 -2.193 1.00 0.00 C ATOM 348 CD LYS A 20 9.060 -3.441 -2.045 1.00 0.00 C ATOM 349 CE LYS A 20 9.566 -3.910 -3.432 1.00 0.00 C ATOM 350 NZ LYS A 20 10.856 -4.617 -3.317 1.00 1.00 N ATOM 0 H LYS A 20 6.605 0.333 -0.435 1.00 0.00 H new ATOM 0 HA LYS A 20 5.282 -1.855 -1.873 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.823 -1.795 -0.204 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.901 -3.283 -0.275 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.023 -3.261 -2.781 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.896 -1.742 -2.739 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.807 -2.801 -1.575 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.920 -4.302 -1.391 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.827 -4.568 -3.888 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.677 -3.050 -4.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.171 -4.920 -4.261 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 11.566 -3.979 -2.903 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 10.742 -5.451 -2.706 1.00 1.00 H new ATOM 364 N CYS A 21 4.214 -2.990 0.160 1.00 0.00 N ATOM 365 CA CYS A 21 3.245 -3.290 1.203 1.00 0.00 C ATOM 366 C CYS A 21 3.993 -3.567 2.479 1.00 0.00 C ATOM 367 O CYS A 21 5.119 -4.029 2.379 1.00 0.00 O ATOM 368 CB CYS A 21 2.422 -4.527 0.785 1.00 0.00 C ATOM 369 SG CYS A 21 1.242 -4.963 2.079 1.00 -1.00 S ATOM 0 H CYS A 21 4.323 -3.709 -0.555 1.00 0.00 H new ATOM 0 HA CYS A 21 2.566 -2.450 1.354 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.892 -4.322 -0.145 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.089 -5.368 0.593 1.00 0.00 H new ATOM 0 HG CYS A 21 1.074 -3.947 2.873 1.00 -1.00 H new ATOM 374 N PHE A 22 3.395 -3.300 3.666 1.00 0.00 N ATOM 375 CA PHE A 22 4.080 -3.556 4.930 1.00 0.00 C ATOM 376 C PHE A 22 3.465 -4.796 5.538 1.00 0.00 C ATOM 377 O PHE A 22 3.083 -4.798 6.696 1.00 0.00 O ATOM 378 CB PHE A 22 3.962 -2.282 5.812 1.00 0.00 C ATOM 379 CG PHE A 22 5.172 -2.028 6.732 1.00 0.00 C ATOM 380 CD1 PHE A 22 5.970 -3.063 7.236 1.00 0.00 C ATOM 381 CD2 PHE A 22 5.490 -0.707 7.062 1.00 0.00 C ATOM 382 CE1 PHE A 22 7.122 -2.771 7.971 1.00 0.00 C ATOM 383 CE2 PHE A 22 6.624 -0.414 7.824 1.00 0.00 C ATOM 384 CZ PHE A 22 7.453 -1.445 8.263 1.00 0.00 C ATOM 0 H PHE A 22 2.456 -2.914 3.761 1.00 0.00 H new ATOM 0 HA PHE A 22 5.146 -3.752 4.813 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.827 -1.417 5.163 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.065 -2.362 6.426 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.694 -4.091 7.056 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.852 0.096 6.724 1.00 0.00 H new ATOM 0 HE1 PHE A 22 7.759 -3.573 8.315 1.00 0.00 H new ATOM 0 HE2 PHE A 22 6.858 0.611 8.073 1.00 0.00 H new ATOM 0 HZ PHE A 22 8.347 -1.220 8.826 1.00 0.00 H new ATOM 394 N ARG A 23 3.386 -5.866 4.716 1.00 0.00 N ATOM 395 CA ARG A 23 2.865 -7.152 5.174 1.00 0.00 C ATOM 396 C ARG A 23 3.441 -8.237 4.285 1.00 0.00 C ATOM 397 O ARG A 23 4.102 -9.121 4.805 1.00 0.00 O ATOM 398 CB ARG A 23 1.308 -7.224 5.174 1.00 0.00 C ATOM 399 CG ARG A 23 0.787 -8.051 6.386 1.00 0.00 C ATOM 400 CD ARG A 23 -0.616 -8.704 6.213 1.00 0.00 C ATOM 401 NE ARG A 23 -1.786 -7.908 6.585 1.00 0.00 N ATOM 402 CZ ARG A 23 -2.180 -7.709 7.825 1.00 1.00 C ATOM 403 NH1 ARG A 23 -1.496 -8.104 8.874 1.00 0.00 N ATOM 404 NH2 ARG A 23 -3.318 -7.089 8.034 1.00 0.00 N ATOM 0 H ARG A 23 3.677 -5.855 3.739 1.00 0.00 H new ATOM 0 HA ARG A 23 3.168 -7.289 6.212 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.894 -6.216 5.212 1.00 0.00 H new ATOM 0 HB3 ARG A 23 0.961 -7.676 4.245 1.00 0.00 H new ATOM 0 HG2 ARG A 23 1.509 -8.839 6.600 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.758 -7.400 7.259 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.725 -8.993 5.168 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.634 -9.622 6.801 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.331 -7.480 5.836 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.609 -8.593 8.750 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -1.851 -7.922 9.813 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.879 -6.772 7.243 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.642 -6.925 8.987 1.00 0.00 H new ATOM 418 N CYS A 24 3.200 -8.165 2.949 1.00 0.00 N ATOM 419 CA CYS A 24 3.760 -9.133 2.005 1.00 0.00 C ATOM 420 C CYS A 24 4.766 -8.521 1.048 1.00 0.00 C ATOM 421 O CYS A 24 5.150 -9.192 0.103 1.00 0.00 O ATOM 422 CB CYS A 24 2.581 -9.786 1.236 1.00 0.00 C ATOM 423 SG CYS A 24 1.633 -8.526 0.315 1.00 -1.00 S ATOM 0 H CYS A 24 2.622 -7.445 2.516 1.00 0.00 H new ATOM 0 HA CYS A 24 4.318 -9.883 2.565 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.963 -10.538 0.545 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.924 -10.302 1.937 1.00 0.00 H new ATOM 0 HG CYS A 24 0.620 -8.137 1.030 1.00 -1.00 H new ATOM 428 N GLY A 25 5.232 -7.264 1.242 1.00 0.00 N ATOM 429 CA GLY A 25 6.237 -6.699 0.342 1.00 0.00 C ATOM 430 C GLY A 25 5.800 -6.507 -1.091 1.00 0.00 C ATOM 431 O GLY A 25 6.641 -6.122 -1.889 1.00 0.00 O ATOM 0 H GLY A 25 4.932 -6.645 1.995 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.552 -5.734 0.739 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.112 -7.348 0.352 1.00 0.00 H new ATOM 435 N ALA A 26 4.527 -6.761 -1.462 1.00 0.00 N ATOM 436 CA ALA A 26 4.137 -6.637 -2.860 1.00 0.00 C ATOM 437 C ALA A 26 4.068 -5.183 -3.266 1.00 0.00 C ATOM 438 O ALA A 26 3.279 -4.456 -2.685 1.00 0.00 O ATOM 439 CB ALA A 26 2.752 -7.301 -3.066 1.00 0.00 C ATOM 0 H ALA A 26 3.781 -7.044 -0.827 1.00 0.00 H new ATOM 0 HA ALA A 26 4.883 -7.135 -3.480 1.00 0.00 H new ATOM 0 HB1 ALA A 26 2.457 -7.210 -4.111 1.00 0.00 H new ATOM 0 HB2 ALA A 26 2.810 -8.355 -2.796 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.013 -6.805 -2.436 1.00 0.00 H new ATOM 445 N ASP A 27 4.880 -4.740 -4.254 1.00 0.00 N ATOM 446 CA ASP A 27 4.768 -3.362 -4.729 1.00 0.00 C ATOM 447 C ASP A 27 3.391 -3.086 -5.282 1.00 0.00 C ATOM 448 O ASP A 27 2.675 -4.025 -5.588 1.00 0.00 O ATOM 449 CB ASP A 27 5.854 -3.044 -5.792 1.00 0.00 C ATOM 450 CG ASP A 27 6.035 -1.560 -5.965 1.00 0.00 C ATOM 451 OD1 ASP A 27 5.263 -0.944 -6.747 1.00 -0.50 O ATOM 452 OD2 ASP A 27 6.958 -0.999 -5.316 1.00 -0.50 O ATOM 0 H ASP A 27 5.593 -5.303 -4.718 1.00 0.00 H new ATOM 0 HA ASP A 27 4.929 -2.707 -3.872 1.00 0.00 H new ATOM 0 HB2 ASP A 27 6.800 -3.495 -5.494 1.00 0.00 H new ATOM 0 HB3 ASP A 27 5.574 -3.492 -6.746 1.00 0.00 H new ATOM 457 N LYS A 28 3.009 -1.796 -5.420 1.00 0.00 N ATOM 458 CA LYS A 28 1.735 -1.472 -6.058 1.00 0.00 C ATOM 459 C LYS A 28 1.496 -2.317 -7.284 1.00 0.00 C ATOM 460 O LYS A 28 0.371 -2.760 -7.458 1.00 0.00 O ATOM 461 CB LYS A 28 1.692 0.016 -6.510 1.00 0.00 C ATOM 462 CG LYS A 28 1.063 0.922 -5.421 1.00 0.00 C ATOM 463 CD LYS A 28 -0.474 0.699 -5.318 1.00 0.00 C ATOM 464 CE LYS A 28 -1.307 1.990 -5.531 1.00 0.00 C ATOM 465 NZ LYS A 28 -1.180 2.559 -6.892 1.00 1.00 N ATOM 0 H LYS A 28 3.553 -0.992 -5.106 1.00 0.00 H new ATOM 0 HA LYS A 28 0.966 -1.668 -5.310 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.702 0.359 -6.732 1.00 0.00 H new ATOM 0 HB3 LYS A 28 1.117 0.101 -7.432 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.528 0.713 -4.458 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.266 1.967 -5.653 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.775 -0.043 -6.058 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.707 0.284 -4.337 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.357 1.772 -5.334 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.995 2.738 -4.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.761 3.418 -6.965 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -0.185 2.798 -7.077 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -1.505 1.861 -7.592 1.00 1.00 H new ATOM 479 N PHE A 29 2.529 -2.547 -8.129 1.00 0.00 N ATOM 480 CA PHE A 29 2.326 -3.300 -9.367 1.00 0.00 C ATOM 481 C PHE A 29 2.880 -4.698 -9.197 1.00 0.00 C ATOM 482 O PHE A 29 3.695 -5.132 -9.996 1.00 0.00 O ATOM 483 CB PHE A 29 2.957 -2.486 -10.534 1.00 0.00 C ATOM 484 CG PHE A 29 2.032 -2.446 -11.758 1.00 0.00 C ATOM 485 CD1 PHE A 29 1.777 -3.612 -12.485 1.00 0.00 C ATOM 486 CD2 PHE A 29 1.435 -1.246 -12.156 1.00 0.00 C ATOM 487 CE1 PHE A 29 0.948 -3.573 -13.609 1.00 0.00 C ATOM 488 CE2 PHE A 29 0.613 -1.204 -13.284 1.00 0.00 C ATOM 489 CZ PHE A 29 0.369 -2.371 -14.014 1.00 0.00 C ATOM 0 H PHE A 29 3.485 -2.227 -7.973 1.00 0.00 H new ATOM 0 HA PHE A 29 1.271 -3.432 -9.609 1.00 0.00 H new ATOM 0 HB2 PHE A 29 3.163 -1.469 -10.200 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.913 -2.930 -10.813 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.222 -4.546 -12.177 1.00 0.00 H new ATOM 0 HD2 PHE A 29 1.611 -0.345 -11.587 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.755 -4.478 -14.166 1.00 0.00 H new ATOM 0 HE2 PHE A 29 0.166 -0.270 -13.592 1.00 0.00 H new ATOM 0 HZ PHE A 29 -0.265 -2.342 -14.888 1.00 0.00 H new ATOM 499 N ASP A 30 2.436 -5.421 -8.140 1.00 0.00 N ATOM 500 CA ASP A 30 2.944 -6.765 -7.880 1.00 0.00 C ATOM 501 C ASP A 30 1.814 -7.598 -7.273 1.00 0.00 C ATOM 502 O ASP A 30 0.818 -7.049 -6.804 1.00 0.00 O ATOM 503 CB ASP A 30 4.111 -6.635 -6.872 1.00 0.00 C ATOM 504 CG ASP A 30 4.818 -7.927 -6.571 1.00 0.00 C ATOM 505 OD1 ASP A 30 4.228 -8.782 -5.856 1.00 -0.50 O ATOM 506 OD2 ASP A 30 5.979 -8.090 -7.038 1.00 -0.50 O ATOM 0 H ASP A 30 1.739 -5.092 -7.472 1.00 0.00 H new ATOM 0 HA ASP A 30 3.293 -7.247 -8.793 1.00 0.00 H new ATOM 0 HB2 ASP A 30 4.836 -5.921 -7.264 1.00 0.00 H new ATOM 0 HB3 ASP A 30 3.726 -6.220 -5.941 1.00 0.00 H new