USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 212 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 3 GLN : amide:sc= -4.08 K(o=-4.1,f=-6.1!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 134:sc= -4.1! (180deg=-9!) USER MOD Single : A 8 THR OG1 : rot 91:sc= 1.83 USER MOD Single : A 14 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.00934) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N CYS A 2 5.180 7.518 1.627 1.00 0.00 N ATOM 25 CA CYS A 2 4.144 7.530 0.601 1.00 0.00 C ATOM 26 C CYS A 2 4.734 7.416 -0.800 1.00 0.00 C ATOM 27 O CYS A 2 5.556 8.232 -1.217 1.00 0.00 O ATOM 28 CB CYS A 2 3.295 8.795 0.703 1.00 0.00 C ATOM 29 SG CYS A 2 1.605 8.609 0.045 1.00 0.00 S ATOM 0 HA CYS A 2 3.512 6.659 0.775 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.236 9.097 1.749 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.796 9.601 0.167 1.00 0.00 H new ATOM 34 N GLN A 3 4.279 6.407 -1.527 1.00 0.00 N ATOM 35 CA GLN A 3 4.722 6.176 -2.895 1.00 0.00 C ATOM 36 C GLN A 3 3.605 6.562 -3.856 1.00 0.00 C ATOM 37 O GLN A 3 3.603 7.663 -4.406 1.00 0.00 O ATOM 38 CB GLN A 3 5.127 4.710 -3.094 1.00 0.00 C ATOM 39 CG GLN A 3 6.624 4.515 -3.270 1.00 0.00 C ATOM 40 CD GLN A 3 7.017 4.302 -4.719 1.00 0.00 C ATOM 41 OE1 GLN A 3 6.203 4.467 -5.627 1.00 0.00 O ATOM 42 NE2 GLN A 3 8.273 3.934 -4.942 1.00 0.00 N ATOM 0 H GLN A 3 3.596 5.729 -1.189 1.00 0.00 H new ATOM 0 HA GLN A 3 5.598 6.792 -3.097 1.00 0.00 H new ATOM 0 HB2 GLN A 3 4.791 4.128 -2.236 1.00 0.00 H new ATOM 0 HB3 GLN A 3 4.611 4.314 -3.969 1.00 0.00 H new ATOM 0 HG2 GLN A 3 7.149 5.387 -2.879 1.00 0.00 H new ATOM 0 HG3 GLN A 3 6.947 3.657 -2.680 1.00 0.00 H new ATOM 0 HE21 GLN A 3 8.914 3.809 -4.159 1.00 0.00 H new ATOM 0 HE22 GLN A 3 8.597 3.777 -5.896 1.00 0.00 H new ATOM 51 N LYS A 4 2.636 5.664 -4.026 1.00 0.00 N ATOM 52 CA LYS A 4 1.493 5.932 -4.892 1.00 0.00 C ATOM 53 C LYS A 4 0.545 4.737 -4.957 1.00 0.00 C ATOM 54 O LYS A 4 -0.041 4.460 -6.003 1.00 0.00 O ATOM 55 CB LYS A 4 1.942 6.311 -6.305 1.00 0.00 C ATOM 56 CG LYS A 4 0.867 7.032 -7.104 1.00 0.00 C ATOM 57 CD LYS A 4 0.322 8.241 -6.353 1.00 0.00 C ATOM 58 CE LYS A 4 -0.800 7.854 -5.396 1.00 0.00 C ATOM 59 NZ LYS A 4 -2.125 8.339 -5.869 1.00 0.00 N ATOM 0 H LYS A 4 2.621 4.748 -3.577 1.00 0.00 H new ATOM 0 HA LYS A 4 0.958 6.775 -4.455 1.00 0.00 H new ATOM 0 HB2 LYS A 4 2.825 6.947 -6.240 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.238 5.408 -6.839 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.279 7.353 -8.061 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.052 6.342 -7.323 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.129 8.716 -5.794 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -0.047 8.977 -7.068 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.828 6.770 -5.289 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -0.594 8.267 -4.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -2.861 8.055 -5.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -2.107 9.376 -5.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -2.334 7.925 -6.800 1.00 0.00 H new ATOM 73 N TRP A 5 0.386 4.044 -3.834 1.00 0.00 N ATOM 74 CA TRP A 5 -0.504 2.889 -3.771 1.00 0.00 C ATOM 75 C TRP A 5 -0.086 1.814 -4.772 1.00 0.00 C ATOM 76 O TRP A 5 0.475 2.113 -5.826 1.00 0.00 O ATOM 77 CB TRP A 5 -1.949 3.331 -4.036 1.00 0.00 C ATOM 78 CG TRP A 5 -2.912 2.194 -4.206 1.00 0.00 C ATOM 79 CD1 TRP A 5 -3.215 1.229 -3.288 1.00 0.00 C ATOM 80 CD2 TRP A 5 -3.697 1.903 -5.367 1.00 0.00 C ATOM 81 NE1 TRP A 5 -4.142 0.358 -3.808 1.00 0.00 N ATOM 82 CE2 TRP A 5 -4.453 0.751 -5.084 1.00 0.00 C ATOM 83 CE3 TRP A 5 -3.835 2.509 -6.621 1.00 0.00 C ATOM 84 CZ2 TRP A 5 -5.333 0.192 -6.007 1.00 0.00 C ATOM 85 CZ3 TRP A 5 -4.708 1.952 -7.536 1.00 0.00 C ATOM 86 CH2 TRP A 5 -5.448 0.804 -7.225 1.00 0.00 C ATOM 0 H TRP A 5 0.860 4.261 -2.957 1.00 0.00 H new ATOM 0 HA TRP A 5 -0.437 2.458 -2.772 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -2.284 3.957 -3.209 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -1.970 3.949 -4.933 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -2.788 1.161 -2.298 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -4.535 -0.449 -3.324 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -3.270 3.395 -6.869 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -5.904 -0.693 -5.770 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -4.822 2.410 -8.508 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -6.123 0.394 -7.962 1.00 0.00 H new ATOM 97 N MET A 6 -0.372 0.562 -4.431 1.00 0.00 N ATOM 98 CA MET A 6 -0.048 -0.581 -5.283 1.00 0.00 C ATOM 99 C MET A 6 1.458 -0.802 -5.432 1.00 0.00 C ATOM 100 O MET A 6 1.901 -1.944 -5.530 1.00 0.00 O ATOM 101 CB MET A 6 -0.688 -0.421 -6.664 1.00 0.00 C ATOM 102 CG MET A 6 -2.203 -0.563 -6.652 1.00 0.00 C ATOM 103 SD MET A 6 -2.786 -1.919 -7.690 1.00 0.00 S ATOM 104 CE MET A 6 -3.759 -1.025 -8.900 1.00 0.00 C ATOM 0 H MET A 6 -0.834 0.309 -3.558 1.00 0.00 H new ATOM 0 HA MET A 6 -0.457 -1.462 -4.788 1.00 0.00 H new ATOM 0 HB2 MET A 6 -0.426 0.558 -7.066 1.00 0.00 H new ATOM 0 HB3 MET A 6 -0.267 -1.166 -7.339 1.00 0.00 H new ATOM 0 HG2 MET A 6 -2.540 -0.724 -5.628 1.00 0.00 H new ATOM 0 HG3 MET A 6 -2.654 0.369 -6.993 1.00 0.00 H new ATOM 0 HE1 MET A 6 -3.519 -1.387 -9.900 1.00 0.00 H new ATOM 0 HE2 MET A 6 -4.819 -1.182 -8.702 1.00 0.00 H new ATOM 0 HE3 MET A 6 -3.532 0.039 -8.835 1.00 0.00 H new ATOM 114 N TRP A 7 2.246 0.273 -5.472 1.00 0.00 N ATOM 115 CA TRP A 7 3.687 0.152 -5.633 1.00 0.00 C ATOM 116 C TRP A 7 4.268 -1.018 -4.836 1.00 0.00 C ATOM 117 O TRP A 7 3.665 -1.502 -3.878 1.00 0.00 O ATOM 118 CB TRP A 7 4.379 1.452 -5.239 1.00 0.00 C ATOM 119 CG TRP A 7 5.640 1.638 -5.995 1.00 0.00 C ATOM 120 CD1 TRP A 7 5.787 2.253 -7.196 1.00 0.00 C ATOM 121 CD2 TRP A 7 6.926 1.164 -5.616 1.00 0.00 C ATOM 122 NE1 TRP A 7 7.104 2.194 -7.594 1.00 0.00 N ATOM 123 CE2 TRP A 7 7.823 1.525 -6.634 1.00 0.00 C ATOM 124 CE3 TRP A 7 7.399 0.469 -4.507 1.00 0.00 C ATOM 125 CZ2 TRP A 7 9.177 1.206 -6.573 1.00 0.00 C ATOM 126 CZ3 TRP A 7 8.738 0.149 -4.444 1.00 0.00 C ATOM 127 CH2 TRP A 7 9.613 0.515 -5.471 1.00 0.00 C ATOM 0 H TRP A 7 1.908 1.232 -5.395 1.00 0.00 H new ATOM 0 HA TRP A 7 3.873 -0.051 -6.688 1.00 0.00 H new ATOM 0 HB2 TRP A 7 3.712 2.293 -5.426 1.00 0.00 H new ATOM 0 HB3 TRP A 7 4.591 1.445 -4.170 1.00 0.00 H new ATOM 0 HD1 TRP A 7 4.990 2.719 -7.756 1.00 0.00 H new ATOM 0 HE1 TRP A 7 7.482 2.582 -8.458 1.00 0.00 H new ATOM 0 HE3 TRP A 7 6.728 0.185 -3.709 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 9.857 1.491 -7.362 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 9.117 -0.392 -3.589 1.00 0.00 H new ATOM 0 HH2 TRP A 7 10.657 0.248 -5.395 1.00 0.00 H new ATOM 138 N THR A 8 5.442 -1.474 -5.268 1.00 0.00 N ATOM 139 CA THR A 8 6.133 -2.602 -4.645 1.00 0.00 C ATOM 140 C THR A 8 6.059 -2.578 -3.120 1.00 0.00 C ATOM 141 O THR A 8 6.140 -1.523 -2.492 1.00 0.00 O ATOM 142 CB THR A 8 7.597 -2.629 -5.092 1.00 0.00 C ATOM 143 OG1 THR A 8 7.809 -1.738 -6.174 1.00 0.00 O ATOM 144 CG2 THR A 8 8.060 -3.999 -5.533 1.00 0.00 C ATOM 0 H THR A 8 5.942 -1.072 -6.061 1.00 0.00 H new ATOM 0 HA THR A 8 5.622 -3.506 -4.975 1.00 0.00 H new ATOM 0 HB THR A 8 8.172 -2.330 -4.215 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.066 -0.858 -5.828 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.106 -3.949 -5.837 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.955 -4.702 -4.706 1.00 0.00 H new ATOM 0 HG23 THR A 8 7.453 -4.335 -6.374 1.00 0.00 H new ATOM 152 N CYS A 9 5.918 -3.766 -2.534 1.00 0.00 N ATOM 153 CA CYS A 9 5.846 -3.912 -1.085 1.00 0.00 C ATOM 154 C CYS A 9 6.937 -4.858 -0.588 1.00 0.00 C ATOM 155 O CYS A 9 7.039 -5.995 -1.047 1.00 0.00 O ATOM 156 CB CYS A 9 4.472 -4.440 -0.667 1.00 0.00 C ATOM 157 SG CYS A 9 3.522 -3.295 0.381 1.00 0.00 S ATOM 0 H CYS A 9 5.851 -4.645 -3.046 1.00 0.00 H new ATOM 0 HA CYS A 9 5.998 -2.930 -0.636 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.892 -4.661 -1.563 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.604 -5.381 -0.132 1.00 0.00 H new ATOM 162 N ASP A 10 7.747 -4.382 0.349 1.00 0.00 N ATOM 163 CA ASP A 10 8.828 -5.190 0.904 1.00 0.00 C ATOM 164 C ASP A 10 8.894 -5.039 2.420 1.00 0.00 C ATOM 165 O ASP A 10 7.965 -4.527 3.043 1.00 0.00 O ATOM 166 CB ASP A 10 10.165 -4.786 0.278 1.00 0.00 C ATOM 167 CG ASP A 10 11.051 -5.981 -0.012 1.00 0.00 C ATOM 168 OD1 ASP A 10 11.136 -6.881 0.851 1.00 0.00 O ATOM 169 OD2 ASP A 10 11.662 -6.018 -1.102 1.00 0.00 O ATOM 0 H ASP A 10 7.677 -3.443 0.741 1.00 0.00 H new ATOM 0 HA ASP A 10 8.627 -6.236 0.670 1.00 0.00 H new ATOM 0 HB2 ASP A 10 9.980 -4.241 -0.648 1.00 0.00 H new ATOM 0 HB3 ASP A 10 10.687 -4.105 0.950 1.00 0.00 H new ATOM 174 N GLU A 11 10.001 -5.485 3.010 1.00 0.00 N ATOM 175 CA GLU A 11 10.187 -5.396 4.455 1.00 0.00 C ATOM 176 C GLU A 11 9.914 -3.981 4.954 1.00 0.00 C ATOM 177 O GLU A 11 9.521 -3.780 6.103 1.00 0.00 O ATOM 178 CB GLU A 11 11.608 -5.817 4.834 1.00 0.00 C ATOM 179 CG GLU A 11 12.681 -5.195 3.955 1.00 0.00 C ATOM 180 CD GLU A 11 13.177 -6.143 2.881 1.00 0.00 C ATOM 181 OE1 GLU A 11 13.551 -7.284 3.223 1.00 0.00 O ATOM 182 OE2 GLU A 11 13.191 -5.744 1.697 1.00 0.00 O ATOM 0 H GLU A 11 10.781 -5.911 2.510 1.00 0.00 H new ATOM 0 HA GLU A 11 9.476 -6.072 4.929 1.00 0.00 H new ATOM 0 HB2 GLU A 11 11.795 -5.541 5.872 1.00 0.00 H new ATOM 0 HB3 GLU A 11 11.685 -6.903 4.774 1.00 0.00 H new ATOM 0 HG2 GLU A 11 12.284 -4.295 3.485 1.00 0.00 H new ATOM 0 HG3 GLU A 11 13.521 -4.885 4.577 1.00 0.00 H new ATOM 189 N GLU A 12 10.119 -3.002 4.077 1.00 0.00 N ATOM 190 CA GLU A 12 9.892 -1.604 4.422 1.00 0.00 C ATOM 191 C GLU A 12 9.739 -0.755 3.166 1.00 0.00 C ATOM 192 O GLU A 12 10.728 -0.379 2.534 1.00 0.00 O ATOM 193 CB GLU A 12 11.046 -1.074 5.276 1.00 0.00 C ATOM 194 CG GLU A 12 12.419 -1.377 4.699 1.00 0.00 C ATOM 195 CD GLU A 12 13.038 -0.178 4.006 1.00 0.00 C ATOM 196 OE1 GLU A 12 13.357 0.809 4.702 1.00 0.00 O ATOM 197 OE2 GLU A 12 13.205 -0.228 2.770 1.00 0.00 O ATOM 0 H GLU A 12 10.442 -3.153 3.121 1.00 0.00 H new ATOM 0 HA GLU A 12 8.968 -1.541 4.996 1.00 0.00 H new ATOM 0 HB2 GLU A 12 10.938 0.005 5.388 1.00 0.00 H new ATOM 0 HB3 GLU A 12 10.977 -1.507 6.274 1.00 0.00 H new ATOM 0 HG2 GLU A 12 13.080 -1.711 5.499 1.00 0.00 H new ATOM 0 HG3 GLU A 12 12.337 -2.200 3.989 1.00 0.00 H new ATOM 204 N ARG A 13 8.496 -0.453 2.808 1.00 0.00 N ATOM 205 CA ARG A 13 8.215 0.357 1.628 1.00 0.00 C ATOM 206 C ARG A 13 7.607 1.698 2.024 1.00 0.00 C ATOM 207 O ARG A 13 7.429 1.984 3.208 1.00 0.00 O ATOM 208 CB ARG A 13 7.274 -0.387 0.674 1.00 0.00 C ATOM 209 CG ARG A 13 5.970 -0.834 1.315 1.00 0.00 C ATOM 210 CD ARG A 13 4.875 0.204 1.141 1.00 0.00 C ATOM 211 NE ARG A 13 4.062 -0.040 -0.054 1.00 0.00 N ATOM 212 CZ ARG A 13 4.129 0.685 -1.168 1.00 0.00 C ATOM 213 NH1 ARG A 13 4.998 1.682 -1.280 1.00 0.00 N ATOM 214 NH2 ARG A 13 3.325 0.400 -2.181 1.00 0.00 N ATOM 0 H ARG A 13 7.667 -0.757 3.318 1.00 0.00 H new ATOM 0 HA ARG A 13 9.158 0.543 1.115 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.047 0.260 -0.174 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.791 -1.261 0.279 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.651 -1.777 0.872 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.131 -1.019 2.377 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.232 0.202 2.021 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.324 1.195 1.076 1.00 0.00 H new ATOM 0 HE ARG A 13 3.401 -0.817 -0.030 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.626 1.901 -0.506 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.038 2.229 -2.140 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.661 -0.370 -2.104 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.370 0.951 -3.038 1.00 0.00 H new ATOM 228 N LYS A 14 7.295 2.521 1.028 1.00 0.00 N ATOM 229 CA LYS A 14 6.714 3.833 1.279 1.00 0.00 C ATOM 230 C LYS A 14 5.207 3.723 1.547 1.00 0.00 C ATOM 231 O LYS A 14 4.799 3.240 2.604 1.00 0.00 O ATOM 232 CB LYS A 14 6.993 4.768 0.096 1.00 0.00 C ATOM 233 CG LYS A 14 8.469 5.055 -0.115 1.00 0.00 C ATOM 234 CD LYS A 14 9.202 3.830 -0.632 1.00 0.00 C ATOM 235 CE LYS A 14 10.522 4.202 -1.288 1.00 0.00 C ATOM 236 NZ LYS A 14 11.467 4.822 -0.319 1.00 0.00 N ATOM 0 H LYS A 14 7.435 2.302 0.042 1.00 0.00 H new ATOM 0 HA LYS A 14 7.179 4.253 2.171 1.00 0.00 H new ATOM 0 HB2 LYS A 14 6.584 4.324 -0.812 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.467 5.709 0.255 1.00 0.00 H new ATOM 0 HG2 LYS A 14 8.584 5.876 -0.823 1.00 0.00 H new ATOM 0 HG3 LYS A 14 8.916 5.379 0.825 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.386 3.141 0.192 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.573 3.306 -1.351 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.977 3.310 -1.719 1.00 0.00 H new ATOM 0 HE3 LYS A 14 10.337 4.895 -2.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 12.378 4.999 -0.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 11.073 5.722 0.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 11.611 4.179 0.486 1.00 0.00 H new ATOM 250 N CYS A 15 4.387 4.162 0.591 1.00 0.00 N ATOM 251 CA CYS A 15 2.933 4.105 0.731 1.00 0.00 C ATOM 252 C CYS A 15 2.461 4.900 1.944 1.00 0.00 C ATOM 253 O CYS A 15 2.922 4.679 3.063 1.00 0.00 O ATOM 254 CB CYS A 15 2.464 2.655 0.845 1.00 0.00 C ATOM 255 SG CYS A 15 1.310 2.147 -0.468 1.00 0.00 S ATOM 0 H CYS A 15 4.707 4.562 -0.291 1.00 0.00 H new ATOM 0 HA CYS A 15 2.497 4.553 -0.162 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.334 1.999 0.824 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.982 2.514 1.813 1.00 0.00 H new ATOM 260 N CYS A 16 1.537 5.828 1.716 1.00 0.00 N ATOM 261 CA CYS A 16 1.006 6.652 2.797 1.00 0.00 C ATOM 262 C CYS A 16 0.534 5.787 3.964 1.00 0.00 C ATOM 263 O CYS A 16 0.233 4.606 3.792 1.00 0.00 O ATOM 264 CB CYS A 16 -0.138 7.528 2.286 1.00 0.00 C ATOM 265 SG CYS A 16 0.407 9.127 1.601 1.00 0.00 S ATOM 0 H CYS A 16 1.142 6.028 0.797 1.00 0.00 H new ATOM 0 HA CYS A 16 1.808 7.297 3.157 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.686 6.982 1.518 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.835 7.712 3.104 1.00 0.00 H new ATOM 270 N GLU A 17 0.485 6.381 5.152 1.00 0.00 N ATOM 271 CA GLU A 17 0.066 5.667 6.357 1.00 0.00 C ATOM 272 C GLU A 17 -1.295 4.997 6.175 1.00 0.00 C ATOM 273 O GLU A 17 -1.621 4.040 6.877 1.00 0.00 O ATOM 274 CB GLU A 17 0.017 6.624 7.548 1.00 0.00 C ATOM 275 CG GLU A 17 -0.228 5.929 8.877 1.00 0.00 C ATOM 276 CD GLU A 17 0.984 5.162 9.366 1.00 0.00 C ATOM 277 OE1 GLU A 17 2.065 5.775 9.490 1.00 0.00 O ATOM 278 OE2 GLU A 17 0.854 3.947 9.624 1.00 0.00 O ATOM 0 H GLU A 17 0.731 7.359 5.308 1.00 0.00 H new ATOM 0 HA GLU A 17 0.802 4.885 6.547 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.958 7.172 7.602 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.771 7.359 7.381 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.510 6.671 9.624 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.070 5.244 8.775 1.00 0.00 H new ATOM 285 N GLY A 18 -2.086 5.505 5.239 1.00 0.00 N ATOM 286 CA GLY A 18 -3.401 4.939 4.998 1.00 0.00 C ATOM 287 C GLY A 18 -3.388 3.847 3.946 1.00 0.00 C ATOM 288 O GLY A 18 -4.221 3.844 3.039 1.00 0.00 O ATOM 0 H GLY A 18 -1.843 6.296 4.643 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.793 4.534 5.931 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.080 5.731 4.684 1.00 0.00 H new ATOM 292 N LEU A 19 -2.444 2.917 4.063 1.00 0.00 N ATOM 293 CA LEU A 19 -2.334 1.819 3.109 1.00 0.00 C ATOM 294 C LEU A 19 -1.627 0.616 3.727 1.00 0.00 C ATOM 295 O LEU A 19 -0.607 0.762 4.401 1.00 0.00 O ATOM 296 CB LEU A 19 -1.572 2.271 1.861 1.00 0.00 C ATOM 297 CG LEU A 19 -2.245 3.379 1.050 1.00 0.00 C ATOM 298 CD1 LEU A 19 -1.309 3.885 -0.038 1.00 0.00 C ATOM 299 CD2 LEU A 19 -3.548 2.881 0.444 1.00 0.00 C ATOM 0 H LEU A 19 -1.746 2.902 4.807 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.345 1.522 2.831 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.583 2.615 2.164 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.425 1.407 1.213 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.473 4.207 1.721 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.804 4.673 -0.606 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.402 4.281 0.418 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.051 3.064 -0.707 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.013 3.683 -0.129 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.344 2.036 -0.214 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.223 2.566 1.240 1.00 0.00 H new ATOM 311 N VAL A 20 -2.167 -0.574 3.478 1.00 0.00 N ATOM 312 CA VAL A 20 -1.577 -1.805 3.994 1.00 0.00 C ATOM 313 C VAL A 20 -0.439 -2.263 3.091 1.00 0.00 C ATOM 314 O VAL A 20 -0.253 -1.720 2.001 1.00 0.00 O ATOM 315 CB VAL A 20 -2.622 -2.931 4.101 1.00 0.00 C ATOM 316 CG1 VAL A 20 -3.588 -2.660 5.245 1.00 0.00 C ATOM 317 CG2 VAL A 20 -3.372 -3.090 2.787 1.00 0.00 C ATOM 0 H VAL A 20 -3.011 -0.712 2.923 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.195 -1.591 4.992 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.101 -3.865 4.311 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.318 -3.467 5.304 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -3.035 -2.602 6.182 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -4.104 -1.716 5.070 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.106 -3.890 2.882 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.881 -2.157 2.543 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.667 -3.337 1.993 1.00 0.00 H new ATOM 327 N CYS A 21 0.329 -3.254 3.538 1.00 0.00 N ATOM 328 CA CYS A 21 1.445 -3.747 2.739 1.00 0.00 C ATOM 329 C CYS A 21 1.446 -5.267 2.619 1.00 0.00 C ATOM 330 O CYS A 21 1.490 -5.989 3.615 1.00 0.00 O ATOM 331 CB CYS A 21 2.779 -3.278 3.323 1.00 0.00 C ATOM 332 SG CYS A 21 4.215 -3.640 2.260 1.00 0.00 S ATOM 0 H CYS A 21 0.202 -3.724 4.434 1.00 0.00 H new ATOM 0 HA CYS A 21 1.319 -3.333 1.739 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.730 -2.203 3.499 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.928 -3.753 4.293 1.00 0.00 H new ATOM 337 N ARG A 22 1.418 -5.735 1.376 1.00 0.00 N ATOM 338 CA ARG A 22 1.438 -7.161 1.072 1.00 0.00 C ATOM 339 C ARG A 22 1.638 -7.352 -0.426 1.00 0.00 C ATOM 340 O ARG A 22 0.691 -7.222 -1.201 1.00 0.00 O ATOM 341 CB ARG A 22 0.137 -7.826 1.522 1.00 0.00 C ATOM 342 CG ARG A 22 0.163 -8.304 2.964 1.00 0.00 C ATOM 343 CD ARG A 22 -0.642 -9.580 3.144 1.00 0.00 C ATOM 344 NE ARG A 22 -1.115 -9.740 4.518 1.00 0.00 N ATOM 345 CZ ARG A 22 -2.034 -10.629 4.885 1.00 0.00 C ATOM 346 NH1 ARG A 22 -2.582 -11.439 3.988 1.00 0.00 N ATOM 347 NH2 ARG A 22 -2.408 -10.709 6.156 1.00 0.00 N ATOM 0 H ARG A 22 1.381 -5.136 0.551 1.00 0.00 H new ATOM 0 HA ARG A 22 2.261 -7.630 1.611 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.684 -7.120 1.397 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.071 -8.675 0.871 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.194 -8.477 3.272 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.238 -7.526 3.613 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.495 -9.569 2.466 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.028 -10.438 2.870 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.717 -9.135 5.237 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.299 -11.382 3.010 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.286 -12.118 4.277 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.991 -10.089 6.850 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -3.113 -11.390 6.438 1.00 0.00 H new ATOM 361 N LEU A 23 2.876 -7.634 -0.832 1.00 0.00 N ATOM 362 CA LEU A 23 3.201 -7.808 -2.249 1.00 0.00 C ATOM 363 C LEU A 23 3.079 -6.470 -2.980 1.00 0.00 C ATOM 364 O LEU A 23 4.057 -5.948 -3.515 1.00 0.00 O ATOM 365 CB LEU A 23 2.288 -8.857 -2.896 1.00 0.00 C ATOM 366 CG LEU A 23 2.923 -10.235 -3.092 1.00 0.00 C ATOM 367 CD1 LEU A 23 1.977 -11.154 -3.848 1.00 0.00 C ATOM 368 CD2 LEU A 23 4.250 -10.112 -3.825 1.00 0.00 C ATOM 0 H LEU A 23 3.670 -7.747 -0.201 1.00 0.00 H new ATOM 0 HA LEU A 23 4.229 -8.163 -2.327 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.396 -8.969 -2.280 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.961 -8.483 -3.866 1.00 0.00 H new ATOM 0 HG LEU A 23 3.113 -10.670 -2.111 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.445 -12.130 -3.979 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.052 -11.268 -3.283 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.755 -10.724 -4.825 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.687 -11.102 -3.955 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.085 -9.657 -4.802 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.930 -9.489 -3.244 1.00 0.00 H new ATOM 380 N TRP A 24 1.872 -5.917 -2.971 1.00 0.00 N ATOM 381 CA TRP A 24 1.592 -4.633 -3.599 1.00 0.00 C ATOM 382 C TRP A 24 0.509 -3.911 -2.792 1.00 0.00 C ATOM 383 O TRP A 24 -0.550 -4.484 -2.530 1.00 0.00 O ATOM 384 CB TRP A 24 1.145 -4.836 -5.056 1.00 0.00 C ATOM 385 CG TRP A 24 -0.340 -4.970 -5.232 1.00 0.00 C ATOM 386 CD1 TRP A 24 -1.172 -4.096 -5.872 1.00 0.00 C ATOM 387 CD2 TRP A 24 -1.167 -6.039 -4.761 1.00 0.00 C ATOM 388 NE1 TRP A 24 -2.465 -4.558 -5.828 1.00 0.00 N ATOM 389 CE2 TRP A 24 -2.488 -5.748 -5.151 1.00 0.00 C ATOM 390 CE3 TRP A 24 -0.919 -7.215 -4.048 1.00 0.00 C ATOM 391 CZ2 TRP A 24 -3.555 -6.592 -4.851 1.00 0.00 C ATOM 392 CZ3 TRP A 24 -1.979 -8.050 -3.751 1.00 0.00 C ATOM 393 CH2 TRP A 24 -3.283 -7.735 -4.152 1.00 0.00 C ATOM 0 H TRP A 24 1.060 -6.347 -2.528 1.00 0.00 H new ATOM 0 HA TRP A 24 2.496 -4.024 -3.611 1.00 0.00 H new ATOM 0 HB2 TRP A 24 1.496 -3.994 -5.652 1.00 0.00 H new ATOM 0 HB3 TRP A 24 1.628 -5.729 -5.451 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -0.859 -3.176 -6.344 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -3.276 -4.091 -6.234 1.00 0.00 H new ATOM 0 HE3 TRP A 24 0.083 -7.467 -3.735 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -4.562 -6.352 -5.160 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -1.799 -8.961 -3.200 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -4.090 -8.408 -3.904 1.00 0.00 H new ATOM 404 N CYS A 25 0.777 -2.673 -2.381 1.00 0.00 N ATOM 405 CA CYS A 25 -0.184 -1.902 -1.582 1.00 0.00 C ATOM 406 C CYS A 25 -1.617 -2.102 -2.072 1.00 0.00 C ATOM 407 O CYS A 25 -1.862 -2.250 -3.268 1.00 0.00 O ATOM 408 CB CYS A 25 0.162 -0.413 -1.602 1.00 0.00 C ATOM 409 SG CYS A 25 0.995 0.178 -0.095 1.00 0.00 S ATOM 0 H CYS A 25 1.647 -2.181 -2.585 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.117 -2.273 -0.559 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.802 -0.211 -2.461 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.754 0.160 -1.746 1.00 0.00 H new ATOM 414 N LYS A 26 -2.558 -2.106 -1.132 1.00 0.00 N ATOM 415 CA LYS A 26 -3.967 -2.287 -1.460 1.00 0.00 C ATOM 416 C LYS A 26 -4.826 -1.239 -0.759 1.00 0.00 C ATOM 417 O LYS A 26 -4.542 -0.845 0.372 1.00 0.00 O ATOM 418 CB LYS A 26 -4.428 -3.690 -1.063 1.00 0.00 C ATOM 419 CG LYS A 26 -5.631 -4.181 -1.852 1.00 0.00 C ATOM 420 CD LYS A 26 -6.543 -5.045 -0.997 1.00 0.00 C ATOM 421 CE LYS A 26 -5.825 -6.289 -0.497 1.00 0.00 C ATOM 422 NZ LYS A 26 -6.232 -6.645 0.890 1.00 0.00 N ATOM 0 H LYS A 26 -2.369 -1.986 -0.137 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.083 -2.166 -2.537 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.603 -4.388 -1.203 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.673 -3.696 -0.001 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.190 -3.327 -2.234 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.292 -4.752 -2.716 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.903 -4.465 -0.147 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.418 -5.337 -1.577 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.039 -7.124 -1.164 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.748 -6.124 -0.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.720 -7.498 1.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.005 -5.858 1.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.256 -6.828 0.915 1.00 0.00 H new ATOM 436 N ARG A 27 -5.877 -0.792 -1.438 1.00 0.00 N ATOM 437 CA ARG A 27 -6.778 0.210 -0.880 1.00 0.00 C ATOM 438 C ARG A 27 -7.733 -0.420 0.130 1.00 0.00 C ATOM 439 O ARG A 27 -7.610 -1.598 0.464 1.00 0.00 O ATOM 440 CB ARG A 27 -7.572 0.889 -1.997 1.00 0.00 C ATOM 441 CG ARG A 27 -8.505 -0.054 -2.740 1.00 0.00 C ATOM 442 CD ARG A 27 -7.947 -0.436 -4.102 1.00 0.00 C ATOM 443 NE ARG A 27 -8.491 0.399 -5.170 1.00 0.00 N ATOM 444 CZ ARG A 27 -8.486 0.056 -6.456 1.00 0.00 C ATOM 445 NH1 ARG A 27 -7.965 -1.103 -6.839 1.00 0.00 N ATOM 446 NH2 ARG A 27 -9.002 0.875 -7.362 1.00 0.00 N ATOM 0 H ARG A 27 -6.126 -1.108 -2.375 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.176 0.959 -0.365 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.157 1.705 -1.572 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.876 1.333 -2.708 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -8.663 -0.954 -2.145 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -9.478 0.420 -2.865 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -6.861 -0.344 -4.088 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.176 -1.482 -4.307 1.00 0.00 H new ATOM 0 HE ARG A 27 -8.899 1.298 -4.915 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -7.566 -1.736 -6.146 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -7.964 -1.360 -7.826 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -9.403 1.768 -7.073 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -8.998 0.613 -8.348 1.00 0.00 H new