USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 243 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 9 SER OG : rot 180:sc= 0.0758 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.0385 K(o=-0.039,f=-1.2!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot -50:sc= 1.33 USER MOD Single : A 22 CYS SG : rot 180:sc= -0.152 USER MOD Single : A 24 ASN : amide:sc= -0.354 K(o=-0.35,f=-4.3!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= 0 K(o=0,f=-0.86) USER MOD Single : A 30 LYS NZ :NH3+ 170:sc= -0.0337 (180deg=-0.229) USER MOD Single : A 31 THR OG1 : rot 10:sc= 1.25 USER MOD Single : A 33 LYS NZ :NH3+ -167:sc= -0.0331 (180deg=-0.265) USER MOD Single : A 35 TYR OH : rot 150:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 47 N ILE A 4 -3.742 -5.861 0.921 1.00 0.00 N ATOM 48 CA ILE A 4 -3.169 -5.354 2.155 1.00 0.00 C ATOM 49 C ILE A 4 -4.187 -4.459 2.853 1.00 0.00 C ATOM 50 O ILE A 4 -4.355 -3.295 2.498 1.00 0.00 O ATOM 51 CB ILE A 4 -1.864 -4.572 1.881 1.00 0.00 C ATOM 52 CG1 ILE A 4 -0.881 -5.445 1.092 1.00 0.00 C ATOM 53 CG2 ILE A 4 -1.234 -4.103 3.187 1.00 0.00 C ATOM 54 CD1 ILE A 4 0.378 -4.717 0.667 1.00 0.00 C ATOM 0 HA ILE A 4 -2.922 -6.197 2.800 1.00 0.00 H new ATOM 0 HB ILE A 4 -2.105 -3.692 1.285 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -0.604 -6.305 1.701 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.383 -5.831 0.205 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -0.317 -3.555 2.972 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -1.931 -3.452 3.714 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -1.003 -4.967 3.810 1.00 0.00 H new ATOM 0 HD11 ILE A 4 1.024 -5.399 0.114 1.00 0.00 H new ATOM 0 HD12 ILE A 4 0.113 -3.873 0.031 1.00 0.00 H new ATOM 0 HD13 ILE A 4 0.904 -4.355 1.550 1.00 0.00 H new ATOM 66 N ARG A 5 -4.899 -5.040 3.810 1.00 0.00 N ATOM 67 CA ARG A 5 -5.942 -4.331 4.541 1.00 0.00 C ATOM 68 C ARG A 5 -5.333 -3.217 5.383 1.00 0.00 C ATOM 69 O ARG A 5 -4.426 -3.453 6.183 1.00 0.00 O ATOM 70 CB ARG A 5 -6.724 -5.312 5.420 1.00 0.00 C ATOM 71 CG ARG A 5 -7.304 -6.483 4.640 1.00 0.00 C ATOM 72 CD ARG A 5 -8.382 -6.039 3.664 1.00 0.00 C ATOM 73 NE ARG A 5 -8.719 -7.101 2.717 1.00 0.00 N ATOM 74 CZ ARG A 5 -9.665 -7.000 1.783 1.00 0.00 C ATOM 75 NH1 ARG A 5 -10.469 -5.948 1.752 1.00 0.00 N ATOM 76 NH2 ARG A 5 -9.832 -7.969 0.895 1.00 0.00 N ATOM 0 H ARG A 5 -4.771 -6.009 4.100 1.00 0.00 H new ATOM 0 HA ARG A 5 -6.632 -3.880 3.828 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -6.067 -5.694 6.201 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -7.534 -4.778 5.918 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.506 -6.986 4.094 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.722 -7.211 5.336 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -9.275 -5.745 4.216 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -8.040 -5.159 3.119 1.00 0.00 H new ATOM 0 HE ARG A 5 -8.197 -7.975 2.775 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -10.367 -5.207 2.446 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -11.190 -5.878 1.034 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -9.236 -8.796 0.924 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -10.557 -7.888 0.182 1.00 0.00 H new ATOM 90 N CYS A 6 -5.829 -2.006 5.199 1.00 0.00 N ATOM 91 CA CYS A 6 -5.232 -0.837 5.822 1.00 0.00 C ATOM 92 C CYS A 6 -6.265 -0.002 6.560 1.00 0.00 C ATOM 93 O CYS A 6 -7.448 -0.004 6.217 1.00 0.00 O ATOM 94 CB CYS A 6 -4.554 0.019 4.757 1.00 0.00 C ATOM 95 SG CYS A 6 -5.620 0.382 3.318 1.00 0.00 S ATOM 0 H CYS A 6 -6.646 -1.806 4.622 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.499 -1.184 6.550 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.235 0.959 5.208 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.654 -0.491 4.412 1.00 0.00 H new ATOM 100 N GLY A 7 -5.805 0.698 7.585 1.00 0.00 N ATOM 101 CA GLY A 7 -6.631 1.671 8.261 1.00 0.00 C ATOM 102 C GLY A 7 -6.080 3.065 8.064 1.00 0.00 C ATOM 103 O GLY A 7 -6.248 3.942 8.912 1.00 0.00 O ATOM 0 H GLY A 7 -4.862 0.606 7.963 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.650 1.620 7.878 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.678 1.440 9.325 1.00 0.00 H new ATOM 107 N GLY A 8 -5.404 3.259 6.941 1.00 0.00 N ATOM 108 CA GLY A 8 -4.787 4.533 6.643 1.00 0.00 C ATOM 109 C GLY A 8 -3.667 4.390 5.636 1.00 0.00 C ATOM 110 O GLY A 8 -3.255 3.275 5.318 1.00 0.00 O ATOM 0 H GLY A 8 -5.272 2.546 6.223 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.539 5.220 6.256 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.397 4.972 7.561 1.00 0.00 H new ATOM 114 N SER A 9 -3.169 5.511 5.131 1.00 0.00 N ATOM 115 CA SER A 9 -2.096 5.494 4.146 1.00 0.00 C ATOM 116 C SER A 9 -0.766 5.126 4.796 1.00 0.00 C ATOM 117 O SER A 9 0.082 4.481 4.177 1.00 0.00 O ATOM 118 CB SER A 9 -2.009 6.853 3.456 1.00 0.00 C ATOM 119 OG SER A 9 -2.201 7.906 4.387 1.00 0.00 O ATOM 0 H SER A 9 -3.491 6.444 5.388 1.00 0.00 H new ATOM 0 HA SER A 9 -2.317 4.733 3.397 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.037 6.960 2.975 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.762 6.915 2.670 1.00 0.00 H new ATOM 0 HG SER A 9 -2.140 8.767 3.924 1.00 0.00 H new ATOM 125 N ARG A 10 -0.605 5.500 6.062 1.00 0.00 N ATOM 126 CA ARG A 10 0.614 5.196 6.803 1.00 0.00 C ATOM 127 C ARG A 10 0.637 3.733 7.221 1.00 0.00 C ATOM 128 O ARG A 10 1.603 3.252 7.811 1.00 0.00 O ATOM 129 CB ARG A 10 0.738 6.096 8.031 1.00 0.00 C ATOM 130 CG ARG A 10 0.946 7.563 7.697 1.00 0.00 C ATOM 131 CD ARG A 10 1.123 8.406 8.953 1.00 0.00 C ATOM 132 NE ARG A 10 2.246 7.946 9.772 1.00 0.00 N ATOM 133 CZ ARG A 10 3.017 8.744 10.509 1.00 0.00 C ATOM 134 NH1 ARG A 10 2.788 10.052 10.554 1.00 0.00 N ATOM 135 NH2 ARG A 10 4.017 8.226 11.209 1.00 0.00 N ATOM 0 H ARG A 10 -1.305 6.015 6.596 1.00 0.00 H new ATOM 0 HA ARG A 10 1.464 5.384 6.147 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.163 5.995 8.636 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.572 5.750 8.641 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.824 7.670 7.060 1.00 0.00 H new ATOM 0 HG3 ARG A 10 0.092 7.932 7.128 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.283 9.447 8.671 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.207 8.373 9.543 1.00 0.00 H new ATOM 0 HE ARG A 10 2.452 6.947 9.779 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.016 10.453 10.021 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.384 10.655 11.121 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.192 7.222 11.181 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.611 8.832 11.775 1.00 0.00 H new ATOM 149 N ASP A 11 -0.445 3.038 6.913 1.00 0.00 N ATOM 150 CA ASP A 11 -0.556 1.605 7.167 1.00 0.00 C ATOM 151 C ASP A 11 -0.029 0.826 5.978 1.00 0.00 C ATOM 152 O ASP A 11 0.199 -0.379 6.056 1.00 0.00 O ATOM 153 CB ASP A 11 -2.017 1.207 7.410 1.00 0.00 C ATOM 154 CG ASP A 11 -2.448 1.348 8.851 1.00 0.00 C ATOM 155 OD1 ASP A 11 -1.806 2.110 9.607 1.00 0.00 O ATOM 156 OD2 ASP A 11 -3.433 0.684 9.238 1.00 0.00 O ATOM 0 H ASP A 11 -1.273 3.448 6.480 1.00 0.00 H new ATOM 0 HA ASP A 11 0.032 1.373 8.055 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.662 1.823 6.784 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -2.161 0.173 7.095 1.00 0.00 H new ATOM 161 N CYS A 12 0.179 1.534 4.883 1.00 0.00 N ATOM 162 CA CYS A 12 0.522 0.908 3.617 1.00 0.00 C ATOM 163 C CYS A 12 2.003 1.038 3.287 1.00 0.00 C ATOM 164 O CYS A 12 2.525 0.286 2.466 1.00 0.00 O ATOM 165 CB CYS A 12 -0.307 1.542 2.510 1.00 0.00 C ATOM 166 SG CYS A 12 -2.091 1.239 2.668 1.00 0.00 S ATOM 0 H CYS A 12 0.116 2.551 4.844 1.00 0.00 H new ATOM 0 HA CYS A 12 0.303 -0.157 3.701 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.129 2.617 2.506 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.034 1.159 1.548 1.00 0.00 H new ATOM 171 N TYR A 13 2.684 1.972 3.932 1.00 0.00 N ATOM 172 CA TYR A 13 4.068 2.267 3.578 1.00 0.00 C ATOM 173 C TYR A 13 4.978 1.060 3.761 1.00 0.00 C ATOM 174 O TYR A 13 5.645 0.669 2.819 1.00 0.00 O ATOM 175 CB TYR A 13 4.605 3.462 4.363 1.00 0.00 C ATOM 176 CG TYR A 13 3.825 4.742 4.123 1.00 0.00 C ATOM 177 CD1 TYR A 13 3.183 4.973 2.908 1.00 0.00 C ATOM 178 CD2 TYR A 13 3.725 5.717 5.108 1.00 0.00 C ATOM 179 CE1 TYR A 13 2.466 6.134 2.687 1.00 0.00 C ATOM 180 CE2 TYR A 13 3.010 6.881 4.890 1.00 0.00 C ATOM 181 CZ TYR A 13 2.382 7.083 3.680 1.00 0.00 C ATOM 182 OH TYR A 13 1.666 8.239 3.464 1.00 0.00 O ATOM 0 H TYR A 13 2.308 2.535 4.695 1.00 0.00 H new ATOM 0 HA TYR A 13 4.067 2.524 2.519 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.584 3.227 5.427 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.648 3.625 4.093 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.247 4.232 2.125 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.213 5.564 6.059 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.974 6.296 1.739 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.944 7.629 5.666 1.00 0.00 H new ATOM 0 HH TYR A 13 1.705 8.803 4.265 1.00 0.00 H new ATOM 192 N ARG A 14 4.992 0.452 4.947 1.00 0.00 N ATOM 193 CA ARG A 14 5.914 -0.660 5.207 1.00 0.00 C ATOM 194 C ARG A 14 5.773 -1.773 4.156 1.00 0.00 C ATOM 195 O ARG A 14 6.759 -2.125 3.509 1.00 0.00 O ATOM 196 CB ARG A 14 5.742 -1.211 6.633 1.00 0.00 C ATOM 197 CG ARG A 14 6.715 -2.332 6.998 1.00 0.00 C ATOM 198 CD ARG A 14 6.190 -3.700 6.581 1.00 0.00 C ATOM 199 NE ARG A 14 7.122 -4.778 6.912 1.00 0.00 N ATOM 200 CZ ARG A 14 7.504 -5.725 6.054 1.00 0.00 C ATOM 201 NH1 ARG A 14 7.059 -5.713 4.802 1.00 0.00 N ATOM 202 NH2 ARG A 14 8.329 -6.683 6.455 1.00 0.00 N ATOM 0 H ARG A 14 4.389 0.702 5.731 1.00 0.00 H new ATOM 0 HA ARG A 14 6.927 -0.265 5.126 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.866 -0.393 7.343 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.723 -1.580 6.747 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.676 -2.150 6.516 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.891 -2.323 8.074 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.235 -3.885 7.072 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.002 -3.702 5.507 1.00 0.00 H new ATOM 0 HE ARG A 14 7.503 -4.807 7.858 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.423 -4.978 4.494 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.354 -6.439 4.149 1.00 0.00 H new ATOM 0 HH21 ARG A 14 8.669 -6.694 7.417 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.623 -7.409 5.802 1.00 0.00 H new ATOM 216 N PRO A 15 4.564 -2.351 3.959 1.00 0.00 N ATOM 217 CA PRO A 15 4.360 -3.388 2.944 1.00 0.00 C ATOM 218 C PRO A 15 4.718 -2.902 1.541 1.00 0.00 C ATOM 219 O PRO A 15 5.573 -3.484 0.876 1.00 0.00 O ATOM 220 CB PRO A 15 2.863 -3.720 3.035 1.00 0.00 C ATOM 221 CG PRO A 15 2.249 -2.596 3.797 1.00 0.00 C ATOM 222 CD PRO A 15 3.322 -2.069 4.701 1.00 0.00 C ATOM 0 HA PRO A 15 5.001 -4.252 3.122 1.00 0.00 H new ATOM 0 HB2 PRO A 15 2.420 -3.809 2.043 1.00 0.00 H new ATOM 0 HB3 PRO A 15 2.703 -4.671 3.542 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.891 -1.818 3.123 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.389 -2.939 4.372 1.00 0.00 H new ATOM 0 HD2 PRO A 15 3.200 -1.002 4.890 1.00 0.00 H new ATOM 0 HD3 PRO A 15 3.311 -2.567 5.670 1.00 0.00 H new ATOM 230 N CYS A 16 4.094 -1.815 1.107 1.00 0.00 N ATOM 231 CA CYS A 16 4.261 -1.333 -0.259 1.00 0.00 C ATOM 232 C CYS A 16 5.702 -0.911 -0.539 1.00 0.00 C ATOM 233 O CYS A 16 6.243 -1.213 -1.608 1.00 0.00 O ATOM 234 CB CYS A 16 3.309 -0.171 -0.532 1.00 0.00 C ATOM 235 SG CYS A 16 1.558 -0.556 -0.195 1.00 0.00 S ATOM 0 H CYS A 16 3.468 -1.250 1.680 1.00 0.00 H new ATOM 0 HA CYS A 16 4.021 -2.158 -0.930 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.607 0.682 0.078 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.410 0.132 -1.574 1.00 0.00 H new ATOM 240 N GLN A 17 6.327 -0.245 0.428 1.00 0.00 N ATOM 241 CA GLN A 17 7.686 0.256 0.262 1.00 0.00 C ATOM 242 C GLN A 17 8.670 -0.901 0.194 1.00 0.00 C ATOM 243 O GLN A 17 9.609 -0.882 -0.597 1.00 0.00 O ATOM 244 CB GLN A 17 8.079 1.182 1.418 1.00 0.00 C ATOM 245 CG GLN A 17 9.309 2.029 1.126 1.00 0.00 C ATOM 246 CD GLN A 17 9.912 2.630 2.380 1.00 0.00 C ATOM 247 OE1 GLN A 17 9.831 2.052 3.465 1.00 0.00 O ATOM 248 NE2 GLN A 17 10.530 3.790 2.243 1.00 0.00 N ATOM 0 H GLN A 17 5.912 -0.040 1.337 1.00 0.00 H new ATOM 0 HA GLN A 17 7.718 0.822 -0.669 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.241 1.840 1.647 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.265 0.581 2.308 1.00 0.00 H new ATOM 0 HG2 GLN A 17 10.058 1.416 0.625 1.00 0.00 H new ATOM 0 HG3 GLN A 17 9.040 2.829 0.437 1.00 0.00 H new ATOM 0 HE21 GLN A 17 10.576 4.238 1.328 1.00 0.00 H new ATOM 0 HE22 GLN A 17 10.961 4.237 3.052 1.00 0.00 H new ATOM 257 N LYS A 18 8.450 -1.913 1.025 1.00 0.00 N ATOM 258 CA LYS A 18 9.346 -3.056 1.072 1.00 0.00 C ATOM 259 C LYS A 18 9.173 -3.944 -0.162 1.00 0.00 C ATOM 260 O LYS A 18 10.154 -4.429 -0.729 1.00 0.00 O ATOM 261 CB LYS A 18 9.131 -3.863 2.355 1.00 0.00 C ATOM 262 CG LYS A 18 10.126 -4.999 2.521 1.00 0.00 C ATOM 263 CD LYS A 18 11.550 -4.512 2.314 1.00 0.00 C ATOM 264 CE LYS A 18 12.538 -5.663 2.258 1.00 0.00 C ATOM 265 NZ LYS A 18 13.854 -5.222 1.722 1.00 0.00 N ATOM 0 H LYS A 18 7.662 -1.963 1.671 1.00 0.00 H new ATOM 0 HA LYS A 18 10.369 -2.679 1.073 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.205 -3.195 3.213 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.120 -4.271 2.355 1.00 0.00 H new ATOM 0 HG2 LYS A 18 10.027 -5.431 3.517 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.901 -5.791 1.806 1.00 0.00 H new ATOM 0 HD2 LYS A 18 11.607 -3.939 1.389 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.824 -3.837 3.124 1.00 0.00 H new ATOM 0 HE2 LYS A 18 12.671 -6.079 3.256 1.00 0.00 H new ATOM 0 HE3 LYS A 18 12.136 -6.459 1.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 14.507 -6.031 1.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 13.729 -4.847 0.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 14.247 -4.479 2.335 1.00 0.00 H new ATOM 279 N ARG A 19 7.926 -4.147 -0.580 1.00 0.00 N ATOM 280 CA ARG A 19 7.642 -4.966 -1.757 1.00 0.00 C ATOM 281 C ARG A 19 8.225 -4.342 -3.014 1.00 0.00 C ATOM 282 O ARG A 19 9.048 -4.941 -3.700 1.00 0.00 O ATOM 283 CB ARG A 19 6.141 -5.124 -1.998 1.00 0.00 C ATOM 284 CG ARG A 19 5.353 -5.803 -0.898 1.00 0.00 C ATOM 285 CD ARG A 19 3.923 -6.023 -1.363 1.00 0.00 C ATOM 286 NE ARG A 19 3.412 -4.864 -2.099 1.00 0.00 N ATOM 287 CZ ARG A 19 2.343 -4.902 -2.898 1.00 0.00 C ATOM 288 NH1 ARG A 19 1.509 -5.930 -2.864 1.00 0.00 N ATOM 289 NH2 ARG A 19 2.087 -3.880 -3.703 1.00 0.00 N ATOM 0 H ARG A 19 7.100 -3.759 -0.125 1.00 0.00 H new ATOM 0 HA ARG A 19 8.094 -5.937 -1.556 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.715 -4.134 -2.163 1.00 0.00 H new ATOM 0 HB3 ARG A 19 6.000 -5.690 -2.919 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.814 -6.757 -0.641 1.00 0.00 H new ATOM 0 HG3 ARG A 19 5.364 -5.190 0.003 1.00 0.00 H new ATOM 0 HD2 ARG A 19 3.878 -6.907 -1.999 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.285 -6.218 -0.501 1.00 0.00 H new ATOM 0 HE ARG A 19 3.902 -3.975 -1.995 1.00 0.00 H new ATOM 0 HH11 ARG A 19 1.680 -6.704 -2.222 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.696 -5.947 -3.479 1.00 0.00 H new ATOM 0 HH21 ARG A 19 2.706 -3.069 -3.710 1.00 0.00 H new ATOM 0 HH22 ARG A 19 1.271 -3.905 -4.315 1.00 0.00 H new ATOM 303 N THR A 20 7.777 -3.133 -3.305 1.00 0.00 N ATOM 304 CA THR A 20 8.019 -2.520 -4.599 1.00 0.00 C ATOM 305 C THR A 20 9.306 -1.701 -4.606 1.00 0.00 C ATOM 306 O THR A 20 9.916 -1.487 -5.656 1.00 0.00 O ATOM 307 CB THR A 20 6.831 -1.616 -4.992 1.00 0.00 C ATOM 308 OG1 THR A 20 6.783 -0.466 -4.132 1.00 0.00 O ATOM 309 CG2 THR A 20 5.512 -2.381 -4.887 1.00 0.00 C ATOM 0 H THR A 20 7.241 -2.554 -2.659 1.00 0.00 H new ATOM 0 HA THR A 20 8.125 -3.325 -5.326 1.00 0.00 H new ATOM 0 HB THR A 20 6.973 -1.296 -6.024 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.825 -0.755 -3.197 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.688 -1.725 -5.168 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.536 -3.241 -5.556 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.370 -2.723 -3.862 1.00 0.00 H new ATOM 317 N GLY A 21 9.720 -1.259 -3.430 1.00 0.00 N ATOM 318 CA GLY A 21 10.891 -0.422 -3.327 1.00 0.00 C ATOM 319 C GLY A 21 10.533 1.011 -2.998 1.00 0.00 C ATOM 320 O GLY A 21 11.387 1.794 -2.577 1.00 0.00 O ATOM 0 H GLY A 21 9.263 -1.467 -2.542 1.00 0.00 H new ATOM 0 HA2 GLY A 21 11.553 -0.817 -2.556 1.00 0.00 H new ATOM 0 HA3 GLY A 21 11.442 -0.452 -4.267 1.00 0.00 H new ATOM 324 N CYS A 22 9.265 1.360 -3.175 1.00 0.00 N ATOM 325 CA CYS A 22 8.823 2.729 -2.958 1.00 0.00 C ATOM 326 C CYS A 22 7.553 2.755 -2.108 1.00 0.00 C ATOM 327 O CYS A 22 6.671 1.911 -2.276 1.00 0.00 O ATOM 328 CB CYS A 22 8.576 3.408 -4.309 1.00 0.00 C ATOM 329 SG CYS A 22 9.582 2.721 -5.671 1.00 0.00 S ATOM 0 H CYS A 22 8.529 0.717 -3.467 1.00 0.00 H new ATOM 0 HA CYS A 22 9.601 3.272 -2.421 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.521 3.314 -4.565 1.00 0.00 H new ATOM 0 HB3 CYS A 22 8.787 4.473 -4.214 1.00 0.00 H new ATOM 0 HG CYS A 22 9.307 3.352 -6.774 1.00 0.00 H new ATOM 334 N PRO A 23 7.440 3.732 -1.193 1.00 0.00 N ATOM 335 CA PRO A 23 6.339 3.803 -0.224 1.00 0.00 C ATOM 336 C PRO A 23 5.059 4.381 -0.815 1.00 0.00 C ATOM 337 O PRO A 23 4.072 4.568 -0.109 1.00 0.00 O ATOM 338 CB PRO A 23 6.890 4.741 0.845 1.00 0.00 C ATOM 339 CG PRO A 23 7.790 5.662 0.100 1.00 0.00 C ATOM 340 CD PRO A 23 8.382 4.858 -1.028 1.00 0.00 C ATOM 0 HA PRO A 23 6.056 2.815 0.138 1.00 0.00 H new ATOM 0 HB2 PRO A 23 6.090 5.286 1.346 1.00 0.00 H new ATOM 0 HB3 PRO A 23 7.432 4.192 1.615 1.00 0.00 H new ATOM 0 HG2 PRO A 23 7.237 6.520 -0.283 1.00 0.00 H new ATOM 0 HG3 PRO A 23 8.572 6.052 0.751 1.00 0.00 H new ATOM 0 HD2 PRO A 23 8.463 5.449 -1.941 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.385 4.508 -0.786 1.00 0.00 H new ATOM 348 N ASN A 24 5.099 4.678 -2.104 1.00 0.00 N ATOM 349 CA ASN A 24 3.954 5.246 -2.807 1.00 0.00 C ATOM 350 C ASN A 24 2.763 4.300 -2.740 1.00 0.00 C ATOM 351 O ASN A 24 2.702 3.311 -3.476 1.00 0.00 O ATOM 352 CB ASN A 24 4.292 5.511 -4.276 1.00 0.00 C ATOM 353 CG ASN A 24 5.500 6.415 -4.478 1.00 0.00 C ATOM 354 OD1 ASN A 24 6.413 6.468 -3.652 1.00 0.00 O ATOM 355 ND2 ASN A 24 5.519 7.127 -5.592 1.00 0.00 N ATOM 0 H ASN A 24 5.920 4.534 -2.692 1.00 0.00 H new ATOM 0 HA ASN A 24 3.703 6.188 -2.319 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.476 4.559 -4.774 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.427 5.963 -4.762 1.00 0.00 H new ATOM 0 HD21 ASN A 24 6.307 7.744 -5.789 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.746 7.059 -6.254 1.00 0.00 H new ATOM 362 N ALA A 25 1.825 4.596 -1.853 1.00 0.00 N ATOM 363 CA ALA A 25 0.651 3.762 -1.683 1.00 0.00 C ATOM 364 C ALA A 25 -0.517 4.564 -1.142 1.00 0.00 C ATOM 365 O ALA A 25 -0.330 5.532 -0.406 1.00 0.00 O ATOM 366 CB ALA A 25 0.955 2.609 -0.745 1.00 0.00 C ATOM 0 H ALA A 25 1.857 5.410 -1.240 1.00 0.00 H new ATOM 0 HA ALA A 25 0.377 3.369 -2.662 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.065 1.992 -0.627 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.762 2.006 -1.160 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.257 3.000 0.227 1.00 0.00 H new ATOM 372 N LYS A 26 -1.720 4.157 -1.509 1.00 0.00 N ATOM 373 CA LYS A 26 -2.922 4.780 -0.993 1.00 0.00 C ATOM 374 C LYS A 26 -3.871 3.725 -0.457 1.00 0.00 C ATOM 375 O LYS A 26 -4.009 2.649 -1.036 1.00 0.00 O ATOM 376 CB LYS A 26 -3.616 5.610 -2.072 1.00 0.00 C ATOM 377 CG LYS A 26 -2.836 6.847 -2.475 1.00 0.00 C ATOM 378 CD LYS A 26 -3.644 7.733 -3.406 1.00 0.00 C ATOM 379 CE LYS A 26 -2.860 8.967 -3.805 1.00 0.00 C ATOM 380 NZ LYS A 26 -3.686 9.915 -4.595 1.00 0.00 N ATOM 0 H LYS A 26 -1.888 3.394 -2.165 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.635 5.447 -0.180 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.776 4.987 -2.952 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.600 5.911 -1.712 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.559 7.410 -1.584 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.909 6.551 -2.966 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.921 7.171 -4.298 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.571 8.031 -2.916 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.489 9.467 -2.910 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.989 8.671 -4.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.114 10.746 -4.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.019 9.446 -5.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.504 10.218 -4.029 1.00 0.00 H new ATOM 394 N CYS A 27 -4.514 4.037 0.651 1.00 0.00 N ATOM 395 CA CYS A 27 -5.438 3.115 1.288 1.00 0.00 C ATOM 396 C CYS A 27 -6.834 3.292 0.701 1.00 0.00 C ATOM 397 O CYS A 27 -7.660 4.031 1.242 1.00 0.00 O ATOM 398 CB CYS A 27 -5.454 3.360 2.800 1.00 0.00 C ATOM 399 SG CYS A 27 -6.463 2.177 3.748 1.00 0.00 S ATOM 0 H CYS A 27 -4.413 4.930 1.134 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.112 2.091 1.104 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.430 3.324 3.172 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.826 4.367 2.988 1.00 0.00 H new ATOM 404 N ILE A 28 -7.086 2.630 -0.417 1.00 0.00 N ATOM 405 CA ILE A 28 -8.357 2.756 -1.108 1.00 0.00 C ATOM 406 C ILE A 28 -9.197 1.500 -0.904 1.00 0.00 C ATOM 407 O ILE A 28 -8.700 0.382 -1.023 1.00 0.00 O ATOM 408 CB ILE A 28 -8.153 3.025 -2.622 1.00 0.00 C ATOM 409 CG1 ILE A 28 -9.487 3.307 -3.317 1.00 0.00 C ATOM 410 CG2 ILE A 28 -7.443 1.861 -3.292 1.00 0.00 C ATOM 411 CD1 ILE A 28 -10.141 4.594 -2.870 1.00 0.00 C ATOM 0 H ILE A 28 -6.423 1.998 -0.866 1.00 0.00 H new ATOM 0 HA ILE A 28 -8.885 3.610 -0.684 1.00 0.00 H new ATOM 0 HB ILE A 28 -7.525 3.911 -2.717 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -9.325 3.346 -4.394 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -10.169 2.478 -3.127 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -7.313 2.076 -4.353 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -6.467 1.715 -2.829 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -8.039 0.956 -3.176 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -11.082 4.729 -3.404 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -10.335 4.550 -1.798 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -9.479 5.432 -3.085 1.00 0.00 H new ATOM 423 N ASN A 29 -10.460 1.696 -0.554 1.00 0.00 N ATOM 424 CA ASN A 29 -11.393 0.590 -0.333 1.00 0.00 C ATOM 425 C ASN A 29 -10.864 -0.380 0.719 1.00 0.00 C ATOM 426 O ASN A 29 -11.038 -1.594 0.599 1.00 0.00 O ATOM 427 CB ASN A 29 -11.677 -0.151 -1.647 1.00 0.00 C ATOM 428 CG ASN A 29 -12.408 0.715 -2.653 1.00 0.00 C ATOM 429 OD1 ASN A 29 -13.178 1.603 -2.284 1.00 0.00 O ATOM 430 ND2 ASN A 29 -12.178 0.468 -3.932 1.00 0.00 N ATOM 0 H ASN A 29 -10.870 2.620 -0.415 1.00 0.00 H new ATOM 0 HA ASN A 29 -12.326 1.014 0.038 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -10.736 -0.491 -2.080 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -12.271 -1.041 -1.438 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -12.645 1.021 -4.650 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -11.534 -0.276 -4.200 1.00 0.00 H new ATOM 437 N LYS A 30 -10.213 0.173 1.746 1.00 0.00 N ATOM 438 CA LYS A 30 -9.658 -0.613 2.853 1.00 0.00 C ATOM 439 C LYS A 30 -8.549 -1.555 2.369 1.00 0.00 C ATOM 440 O LYS A 30 -8.199 -2.525 3.045 1.00 0.00 O ATOM 441 CB LYS A 30 -10.779 -1.397 3.550 1.00 0.00 C ATOM 442 CG LYS A 30 -10.773 -1.280 5.069 1.00 0.00 C ATOM 443 CD LYS A 30 -9.779 -2.234 5.717 1.00 0.00 C ATOM 444 CE LYS A 30 -9.717 -2.035 7.224 1.00 0.00 C ATOM 445 NZ LYS A 30 -11.048 -2.184 7.868 1.00 0.00 N ATOM 0 H LYS A 30 -10.056 1.177 1.834 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.209 0.073 3.571 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -11.740 -1.046 3.174 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.695 -2.449 3.278 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -10.528 -0.256 5.352 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -11.773 -1.486 5.451 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -10.063 -3.263 5.496 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.790 -2.078 5.287 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -9.024 -2.758 7.655 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -9.320 -1.044 7.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -10.933 -2.209 8.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -11.652 -1.379 7.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -11.492 -3.068 7.548 1.00 0.00 H new ATOM 459 N THR A 31 -7.997 -1.263 1.198 1.00 0.00 N ATOM 460 CA THR A 31 -6.907 -2.048 0.643 1.00 0.00 C ATOM 461 C THR A 31 -5.784 -1.136 0.158 1.00 0.00 C ATOM 462 O THR A 31 -6.029 -0.126 -0.505 1.00 0.00 O ATOM 463 CB THR A 31 -7.382 -2.949 -0.522 1.00 0.00 C ATOM 464 OG1 THR A 31 -8.082 -2.177 -1.509 1.00 0.00 O ATOM 465 CG2 THR A 31 -8.284 -4.066 -0.020 1.00 0.00 C ATOM 0 H THR A 31 -8.291 -0.482 0.612 1.00 0.00 H new ATOM 0 HA THR A 31 -6.535 -2.691 1.441 1.00 0.00 H new ATOM 0 HB THR A 31 -6.495 -3.391 -0.975 1.00 0.00 H new ATOM 0 HG1 THR A 31 -7.979 -1.223 -1.311 1.00 0.00 H new ATOM 0 HG21 THR A 31 -8.602 -4.682 -0.861 1.00 0.00 H new ATOM 0 HG22 THR A 31 -7.738 -4.681 0.695 1.00 0.00 H new ATOM 0 HG23 THR A 31 -9.160 -3.636 0.466 1.00 0.00 H new ATOM 473 N CYS A 32 -4.559 -1.477 0.515 1.00 0.00 N ATOM 474 CA CYS A 32 -3.399 -0.715 0.088 1.00 0.00 C ATOM 475 C CYS A 32 -3.171 -0.857 -1.408 1.00 0.00 C ATOM 476 O CYS A 32 -2.900 -1.950 -1.909 1.00 0.00 O ATOM 477 CB CYS A 32 -2.157 -1.165 0.849 1.00 0.00 C ATOM 478 SG CYS A 32 -2.214 -0.785 2.625 1.00 0.00 S ATOM 0 H CYS A 32 -4.341 -2.281 1.103 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.590 0.335 0.308 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.032 -2.240 0.720 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.280 -0.687 0.412 1.00 0.00 H new ATOM 483 N LYS A 33 -3.289 0.254 -2.111 1.00 0.00 N ATOM 484 CA LYS A 33 -3.016 0.295 -3.531 1.00 0.00 C ATOM 485 C LYS A 33 -1.607 0.832 -3.719 1.00 0.00 C ATOM 486 O LYS A 33 -1.404 2.036 -3.885 1.00 0.00 O ATOM 487 CB LYS A 33 -4.036 1.197 -4.239 1.00 0.00 C ATOM 488 CG LYS A 33 -4.361 0.789 -5.671 1.00 0.00 C ATOM 489 CD LYS A 33 -3.146 0.839 -6.583 1.00 0.00 C ATOM 490 CE LYS A 33 -3.517 0.481 -8.013 1.00 0.00 C ATOM 491 NZ LYS A 33 -4.114 -0.877 -8.106 1.00 0.00 N ATOM 0 H LYS A 33 -3.576 1.149 -1.714 1.00 0.00 H new ATOM 0 HA LYS A 33 -3.097 -0.702 -3.964 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.959 1.204 -3.659 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.655 2.218 -4.244 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.771 -0.221 -5.673 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -5.135 1.448 -6.066 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.709 1.837 -6.557 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.385 0.149 -6.218 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -4.223 1.216 -8.400 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.628 0.531 -8.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.150 -1.173 -9.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -3.533 -1.549 -7.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.077 -0.860 -7.715 1.00 0.00 H new ATOM 505 N CYS A 34 -0.636 -0.061 -3.645 1.00 0.00 N ATOM 506 CA CYS A 34 0.763 0.320 -3.728 1.00 0.00 C ATOM 507 C CYS A 34 1.139 0.663 -5.162 1.00 0.00 C ATOM 508 O CYS A 34 1.295 -0.225 -6.001 1.00 0.00 O ATOM 509 CB CYS A 34 1.650 -0.814 -3.220 1.00 0.00 C ATOM 510 SG CYS A 34 0.983 -1.693 -1.770 1.00 0.00 S ATOM 0 H CYS A 34 -0.792 -1.062 -3.527 1.00 0.00 H new ATOM 0 HA CYS A 34 0.916 1.201 -3.104 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.802 -1.531 -4.027 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.629 -0.408 -2.966 1.00 0.00 H new ATOM 515 N TYR A 35 1.266 1.950 -5.434 1.00 0.00 N ATOM 516 CA TYR A 35 1.648 2.424 -6.755 1.00 0.00 C ATOM 517 C TYR A 35 3.120 2.159 -7.009 1.00 0.00 C ATOM 518 O TYR A 35 3.533 1.854 -8.133 1.00 0.00 O ATOM 519 CB TYR A 35 1.370 3.925 -6.877 1.00 0.00 C ATOM 520 CG TYR A 35 -0.089 4.284 -6.742 1.00 0.00 C ATOM 521 CD1 TYR A 35 -0.964 4.120 -7.804 1.00 0.00 C ATOM 522 CD2 TYR A 35 -0.590 4.788 -5.549 1.00 0.00 C ATOM 523 CE1 TYR A 35 -2.300 4.450 -7.685 1.00 0.00 C ATOM 524 CE2 TYR A 35 -1.925 5.121 -5.422 1.00 0.00 C ATOM 525 CZ TYR A 35 -2.775 4.949 -6.493 1.00 0.00 C ATOM 526 OH TYR A 35 -4.105 5.283 -6.373 1.00 0.00 O ATOM 0 H TYR A 35 1.109 2.692 -4.752 1.00 0.00 H new ATOM 0 HA TYR A 35 1.058 1.886 -7.497 1.00 0.00 H new ATOM 0 HB2 TYR A 35 1.938 4.454 -6.112 1.00 0.00 H new ATOM 0 HB3 TYR A 35 1.734 4.276 -7.843 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.595 3.728 -8.740 1.00 0.00 H new ATOM 0 HD2 TYR A 35 0.074 4.922 -4.708 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -2.969 4.317 -8.523 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -2.300 5.514 -4.489 1.00 0.00 H new ATOM 0 HH TYR A 35 -4.391 5.159 -5.444 1.00 0.00 H new