USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 227 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 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -59:sc= -0.977! USER MOD Single : A 20 HIS : no HD1:sc= -0.751 X(o=-0.75,f=-0.47) USER MOD Single : A 21 LYS NZ :NH3+ -163:sc= -2.06! (180deg=-3.11!) USER MOD Single : A 22 SER OG : rot -130:sc= -0.189 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot -141:sc= 0.448 USER MOD Single : A 29 TYR OH : rot -153:sc= 0.17 USER MOD Single : A 30 TYR OH : rot 180:sc=-0.00578 USER MOD Single : A 31 ASN : amide:sc= 1.51 K(o=1.5,f=-10!) USER MOD Single : A 32 THR OG1 : rot -13:sc= 0.395! USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= -0.843 K(o=-0.84,f=-1.5!) USER MOD Single : A 37 SER OG : rot -139:sc= 0.48 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.0241 USER MOD ----------------------------------------------------------------- ATOM 12 N MET A 16 -8.529 -5.135 -2.201 1.00 0.00 N ATOM 13 CA MET A 16 -8.654 -3.732 -2.582 1.00 0.00 C ATOM 14 C MET A 16 -7.447 -2.921 -2.113 1.00 0.00 C ATOM 15 O MET A 16 -7.553 -2.072 -1.226 1.00 0.00 O ATOM 16 CB MET A 16 -9.956 -3.141 -2.027 1.00 0.00 C ATOM 17 CG MET A 16 -11.170 -3.431 -2.894 1.00 0.00 C ATOM 18 SD MET A 16 -11.431 -5.196 -3.157 1.00 0.00 S ATOM 19 CE MET A 16 -12.747 -5.168 -4.371 1.00 0.00 C ATOM 0 HA MET A 16 -8.685 -3.679 -3.670 1.00 0.00 H new ATOM 0 HB2 MET A 16 -10.130 -3.539 -1.027 1.00 0.00 H new ATOM 0 HB3 MET A 16 -9.842 -2.062 -1.925 1.00 0.00 H new ATOM 0 HG2 MET A 16 -12.056 -3.002 -2.426 1.00 0.00 H new ATOM 0 HG3 MET A 16 -11.049 -2.938 -3.859 1.00 0.00 H new ATOM 0 HE1 MET A 16 -13.020 -6.190 -4.636 1.00 0.00 H new ATOM 0 HE2 MET A 16 -13.615 -4.657 -3.955 1.00 0.00 H new ATOM 0 HE3 MET A 16 -12.408 -4.640 -5.263 1.00 0.00 H new ATOM 29 N TRP A 17 -6.292 -3.193 -2.725 1.00 0.00 N ATOM 30 CA TRP A 17 -5.052 -2.496 -2.390 1.00 0.00 C ATOM 31 C TRP A 17 -4.341 -2.020 -3.654 1.00 0.00 C ATOM 32 O TRP A 17 -4.530 -2.580 -4.733 1.00 0.00 O ATOM 33 CB TRP A 17 -4.106 -3.416 -1.609 1.00 0.00 C ATOM 34 CG TRP A 17 -4.729 -4.057 -0.407 1.00 0.00 C ATOM 35 CD1 TRP A 17 -5.527 -5.162 -0.394 1.00 0.00 C ATOM 36 CD2 TRP A 17 -4.593 -3.641 0.955 1.00 0.00 C ATOM 37 NE1 TRP A 17 -5.907 -5.454 0.895 1.00 0.00 N ATOM 38 CE2 TRP A 17 -5.346 -4.536 1.740 1.00 0.00 C ATOM 39 CE3 TRP A 17 -3.913 -2.599 1.589 1.00 0.00 C ATOM 40 CZ2 TRP A 17 -5.436 -4.420 3.122 1.00 0.00 C ATOM 41 CZ3 TRP A 17 -4.002 -2.487 2.963 1.00 0.00 C ATOM 42 CH2 TRP A 17 -4.761 -3.392 3.717 1.00 0.00 C ATOM 0 H TRP A 17 -6.192 -3.895 -3.458 1.00 0.00 H new ATOM 0 HA TRP A 17 -5.315 -1.636 -1.774 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -3.743 -4.197 -2.277 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -3.237 -2.840 -1.291 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -5.818 -5.726 -1.268 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -6.509 -6.228 1.175 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.329 -1.894 1.016 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -6.019 -5.118 3.705 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -3.477 -1.688 3.465 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -4.813 -3.275 4.789 1.00 0.00 H new ATOM 53 N THR A 18 -3.523 -0.980 -3.512 1.00 0.00 N ATOM 54 CA THR A 18 -2.762 -0.444 -4.634 1.00 0.00 C ATOM 55 C THR A 18 -1.267 -0.582 -4.367 1.00 0.00 C ATOM 56 O THR A 18 -0.817 -0.418 -3.233 1.00 0.00 O ATOM 57 CB THR A 18 -3.097 1.033 -4.903 1.00 0.00 C ATOM 58 OG1 THR A 18 -2.822 1.820 -3.740 1.00 0.00 O ATOM 59 CG2 THR A 18 -4.558 1.193 -5.296 1.00 0.00 C ATOM 0 H THR A 18 -3.371 -0.492 -2.629 1.00 0.00 H new ATOM 0 HA THR A 18 -3.038 -1.020 -5.517 1.00 0.00 H new ATOM 0 HB THR A 18 -2.474 1.378 -5.728 1.00 0.00 H new ATOM 0 HG1 THR A 18 -3.359 1.492 -2.989 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.772 2.246 -5.481 1.00 0.00 H new ATOM 0 HG22 THR A 18 -4.757 0.618 -6.200 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.194 0.830 -4.488 1.00 0.00 H new ATOM 67 N GLU A 19 -0.500 -0.874 -5.415 1.00 0.00 N ATOM 68 CA GLU A 19 0.941 -1.054 -5.276 1.00 0.00 C ATOM 69 C GLU A 19 1.716 0.151 -5.803 1.00 0.00 C ATOM 70 O GLU A 19 1.518 0.585 -6.938 1.00 0.00 O ATOM 71 CB GLU A 19 1.384 -2.318 -6.017 1.00 0.00 C ATOM 72 CG GLU A 19 2.868 -2.617 -5.880 1.00 0.00 C ATOM 73 CD GLU A 19 3.277 -3.883 -6.608 1.00 0.00 C ATOM 74 OE1 GLU A 19 3.112 -4.978 -6.031 1.00 0.00 O ATOM 75 OE2 GLU A 19 3.763 -3.778 -7.753 1.00 0.00 O ATOM 0 H GLU A 19 -0.851 -0.990 -6.365 1.00 0.00 H new ATOM 0 HA GLU A 19 1.160 -1.154 -4.213 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.815 -3.168 -5.640 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.139 -2.214 -7.074 1.00 0.00 H new ATOM 0 HG2 GLU A 19 3.442 -1.776 -6.270 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.120 -2.712 -4.824 1.00 0.00 H new ATOM 82 N HIS A 20 2.601 0.679 -4.962 1.00 0.00 N ATOM 83 CA HIS A 20 3.430 1.823 -5.325 1.00 0.00 C ATOM 84 C HIS A 20 4.795 1.725 -4.645 1.00 0.00 C ATOM 85 O HIS A 20 4.981 0.928 -3.722 1.00 0.00 O ATOM 86 CB HIS A 20 2.739 3.133 -4.948 1.00 0.00 C ATOM 87 CG HIS A 20 1.576 3.471 -5.827 1.00 0.00 C ATOM 88 ND1 HIS A 20 1.714 4.106 -7.044 1.00 0.00 N ATOM 89 CD2 HIS A 20 0.249 3.258 -5.663 1.00 0.00 C ATOM 90 CE1 HIS A 20 0.522 4.269 -7.590 1.00 0.00 C ATOM 91 NE2 HIS A 20 -0.382 3.762 -6.773 1.00 0.00 N ATOM 0 H HIS A 20 2.763 0.329 -4.018 1.00 0.00 H new ATOM 0 HA HIS A 20 3.576 1.813 -6.405 1.00 0.00 H new ATOM 0 HB2 HIS A 20 2.397 3.069 -3.915 1.00 0.00 H new ATOM 0 HB3 HIS A 20 3.466 3.944 -4.994 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.224 2.781 -4.817 1.00 0.00 H new ATOM 0 HE1 HIS A 20 0.322 4.737 -8.542 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -1.388 3.747 -6.940 1.00 0.00 H new ATOM 100 N LYS A 21 5.743 2.541 -5.093 1.00 0.00 N ATOM 101 CA LYS A 21 7.094 2.511 -4.539 1.00 0.00 C ATOM 102 C LYS A 21 7.454 3.805 -3.809 1.00 0.00 C ATOM 103 O LYS A 21 7.659 4.844 -4.437 1.00 0.00 O ATOM 104 CB LYS A 21 8.106 2.255 -5.658 1.00 0.00 C ATOM 105 CG LYS A 21 9.552 2.232 -5.185 1.00 0.00 C ATOM 106 CD LYS A 21 10.524 2.147 -6.351 1.00 0.00 C ATOM 107 CE LYS A 21 10.819 3.518 -6.942 1.00 0.00 C ATOM 108 NZ LYS A 21 9.596 4.170 -7.489 1.00 0.00 N ATOM 0 H LYS A 21 5.604 3.228 -5.834 1.00 0.00 H new ATOM 0 HA LYS A 21 7.127 1.703 -3.808 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.874 1.302 -6.134 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.995 3.027 -6.419 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.759 3.130 -4.604 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.704 1.381 -4.521 1.00 0.00 H new ATOM 0 HD2 LYS A 21 11.454 1.688 -6.016 1.00 0.00 H new ATOM 0 HD3 LYS A 21 10.109 1.500 -7.124 1.00 0.00 H new ATOM 0 HE2 LYS A 21 11.256 4.156 -6.174 1.00 0.00 H new ATOM 0 HE3 LYS A 21 11.561 3.418 -7.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 9.871 4.946 -8.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 9.037 3.471 -8.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 9.025 4.549 -6.707 1.00 0.00 H new ATOM 122 N SER A 22 7.524 3.728 -2.479 1.00 0.00 N ATOM 123 CA SER A 22 7.896 4.872 -1.659 1.00 0.00 C ATOM 124 C SER A 22 9.177 5.515 -2.190 1.00 0.00 C ATOM 125 O SER A 22 10.118 4.813 -2.573 1.00 0.00 O ATOM 126 CB SER A 22 8.101 4.436 -0.209 1.00 0.00 C ATOM 127 OG SER A 22 8.429 5.541 0.615 1.00 0.00 O ATOM 0 H SER A 22 7.326 2.879 -1.949 1.00 0.00 H new ATOM 0 HA SER A 22 7.089 5.604 -1.702 1.00 0.00 H new ATOM 0 HB2 SER A 22 7.194 3.958 0.162 1.00 0.00 H new ATOM 0 HB3 SER A 22 8.896 3.692 -0.159 1.00 0.00 H new ATOM 0 HG SER A 22 9.223 5.327 1.148 1.00 0.00 H new ATOM 133 N PRO A 23 9.237 6.863 -2.187 1.00 0.00 N ATOM 134 CA PRO A 23 10.388 7.621 -2.701 1.00 0.00 C ATOM 135 C PRO A 23 11.681 7.299 -1.968 1.00 0.00 C ATOM 136 O PRO A 23 12.772 7.560 -2.475 1.00 0.00 O ATOM 137 CB PRO A 23 9.989 9.086 -2.472 1.00 0.00 C ATOM 138 CG PRO A 23 8.506 9.058 -2.329 1.00 0.00 C ATOM 139 CD PRO A 23 8.198 7.756 -1.653 1.00 0.00 C ATOM 0 HA PRO A 23 10.592 7.380 -3.744 1.00 0.00 H new ATOM 0 HB2 PRO A 23 10.465 9.491 -1.579 1.00 0.00 H new ATOM 0 HB3 PRO A 23 10.294 9.715 -3.309 1.00 0.00 H new ATOM 0 HG2 PRO A 23 8.152 9.902 -1.737 1.00 0.00 H new ATOM 0 HG3 PRO A 23 8.016 9.122 -3.300 1.00 0.00 H new ATOM 0 HD2 PRO A 23 8.254 7.840 -0.568 1.00 0.00 H new ATOM 0 HD3 PRO A 23 7.196 7.401 -1.894 1.00 0.00 H new ATOM 147 N ASP A 24 11.555 6.739 -0.771 1.00 0.00 N ATOM 148 CA ASP A 24 12.718 6.374 0.024 1.00 0.00 C ATOM 149 C ASP A 24 13.294 5.046 -0.456 1.00 0.00 C ATOM 150 O ASP A 24 14.170 4.467 0.186 1.00 0.00 O ATOM 151 CB ASP A 24 12.343 6.280 1.504 1.00 0.00 C ATOM 152 CG ASP A 24 11.849 7.603 2.059 1.00 0.00 C ATOM 153 OD1 ASP A 24 10.653 7.913 1.880 1.00 0.00 O ATOM 154 OD2 ASP A 24 12.660 8.329 2.671 1.00 0.00 O ATOM 0 H ASP A 24 10.659 6.528 -0.331 1.00 0.00 H new ATOM 0 HA ASP A 24 13.476 7.148 -0.097 1.00 0.00 H new ATOM 0 HB2 ASP A 24 11.569 5.523 1.633 1.00 0.00 H new ATOM 0 HB3 ASP A 24 13.210 5.950 2.076 1.00 0.00 H new ATOM 159 N GLY A 25 12.792 4.574 -1.595 1.00 0.00 N ATOM 160 CA GLY A 25 13.257 3.320 -2.153 1.00 0.00 C ATOM 161 C GLY A 25 12.578 2.125 -1.517 1.00 0.00 C ATOM 162 O GLY A 25 13.190 1.067 -1.355 1.00 0.00 O ATOM 0 H GLY A 25 12.069 5.042 -2.141 1.00 0.00 H new ATOM 0 HA2 GLY A 25 13.073 3.312 -3.227 1.00 0.00 H new ATOM 0 HA3 GLY A 25 14.335 3.240 -2.014 1.00 0.00 H new ATOM 166 N ARG A 26 11.305 2.288 -1.162 1.00 0.00 N ATOM 167 CA ARG A 26 10.548 1.211 -0.531 1.00 0.00 C ATOM 168 C ARG A 26 9.297 0.881 -1.336 1.00 0.00 C ATOM 169 O ARG A 26 8.904 1.631 -2.225 1.00 0.00 O ATOM 170 CB ARG A 26 10.144 1.600 0.894 1.00 0.00 C ATOM 171 CG ARG A 26 11.166 2.463 1.616 1.00 0.00 C ATOM 172 CD ARG A 26 12.484 1.729 1.820 1.00 0.00 C ATOM 173 NE ARG A 26 13.483 2.566 2.476 1.00 0.00 N ATOM 174 CZ ARG A 26 14.621 2.098 2.982 1.00 0.00 C ATOM 175 NH1 ARG A 26 14.899 0.803 2.910 1.00 0.00 N ATOM 176 NH2 ARG A 26 15.482 2.923 3.558 1.00 0.00 N ATOM 0 H ARG A 26 10.779 3.151 -1.300 1.00 0.00 H new ATOM 0 HA ARG A 26 11.191 0.331 -0.497 1.00 0.00 H new ATOM 0 HB2 ARG A 26 9.194 2.134 0.858 1.00 0.00 H new ATOM 0 HB3 ARG A 26 9.977 0.692 1.473 1.00 0.00 H new ATOM 0 HG2 ARG A 26 11.342 3.373 1.043 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.766 2.767 2.583 1.00 0.00 H new ATOM 0 HD2 ARG A 26 12.311 0.835 2.419 1.00 0.00 H new ATOM 0 HD3 ARG A 26 12.867 1.397 0.855 1.00 0.00 H new ATOM 0 HE ARG A 26 13.299 3.566 2.551 1.00 0.00 H new ATOM 0 HH11 ARG A 26 14.240 0.164 2.466 1.00 0.00 H new ATOM 0 HH12 ARG A 26 15.772 0.446 3.299 1.00 0.00 H new ATOM 0 HH21 ARG A 26 15.273 3.920 3.615 1.00 0.00 H new ATOM 0 HH22 ARG A 26 16.354 2.562 3.945 1.00 0.00 H new ATOM 190 N THR A 27 8.690 -0.258 -1.026 1.00 0.00 N ATOM 191 CA THR A 27 7.470 -0.683 -1.697 1.00 0.00 C ATOM 192 C THR A 27 6.295 -0.583 -0.732 1.00 0.00 C ATOM 193 O THR A 27 6.143 -1.414 0.162 1.00 0.00 O ATOM 194 CB THR A 27 7.583 -2.130 -2.215 1.00 0.00 C ATOM 195 OG1 THR A 27 8.744 -2.264 -3.044 1.00 0.00 O ATOM 196 CG2 THR A 27 6.345 -2.522 -3.006 1.00 0.00 C ATOM 0 H THR A 27 9.025 -0.905 -0.312 1.00 0.00 H new ATOM 0 HA THR A 27 7.312 -0.027 -2.553 1.00 0.00 H new ATOM 0 HB THR A 27 7.670 -2.793 -1.354 1.00 0.00 H new ATOM 0 HG1 THR A 27 8.810 -3.187 -3.368 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.449 -3.547 -3.361 1.00 0.00 H new ATOM 0 HG22 THR A 27 5.466 -2.447 -2.366 1.00 0.00 H new ATOM 0 HG23 THR A 27 6.231 -1.853 -3.859 1.00 0.00 H new ATOM 204 N TYR A 28 5.462 0.439 -0.918 1.00 0.00 N ATOM 205 CA TYR A 28 4.319 0.653 -0.038 1.00 0.00 C ATOM 206 C TYR A 28 3.007 0.367 -0.757 1.00 0.00 C ATOM 207 O TYR A 28 2.961 0.308 -1.987 1.00 0.00 O ATOM 208 CB TYR A 28 4.330 2.085 0.507 1.00 0.00 C ATOM 209 CG TYR A 28 3.721 3.116 -0.423 1.00 0.00 C ATOM 210 CD1 TYR A 28 4.470 3.693 -1.442 1.00 0.00 C ATOM 211 CD2 TYR A 28 2.398 3.523 -0.271 1.00 0.00 C ATOM 212 CE1 TYR A 28 3.918 4.643 -2.282 1.00 0.00 C ATOM 213 CE2 TYR A 28 1.842 4.471 -1.108 1.00 0.00 C ATOM 214 CZ TYR A 28 2.606 5.030 -2.110 1.00 0.00 C ATOM 215 OH TYR A 28 2.053 5.975 -2.947 1.00 0.00 O ATOM 0 H TYR A 28 5.557 1.127 -1.665 1.00 0.00 H new ATOM 0 HA TYR A 28 4.401 -0.043 0.797 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.790 2.104 1.454 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.360 2.371 0.721 1.00 0.00 H new ATOM 0 HD1 TYR A 28 5.499 3.395 -1.580 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.796 3.090 0.515 1.00 0.00 H new ATOM 0 HE1 TYR A 28 4.513 5.080 -3.070 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.813 4.773 -0.978 1.00 0.00 H new ATOM 0 HH TYR A 28 1.474 6.572 -2.429 1.00 0.00 H new ATOM 225 N TYR A 29 1.942 0.190 0.018 1.00 0.00 N ATOM 226 CA TYR A 29 0.628 -0.095 -0.544 1.00 0.00 C ATOM 227 C TYR A 29 -0.436 0.804 0.075 1.00 0.00 C ATOM 228 O TYR A 29 -0.394 1.101 1.266 1.00 0.00 O ATOM 229 CB TYR A 29 0.266 -1.567 -0.325 1.00 0.00 C ATOM 230 CG TYR A 29 1.200 -2.529 -1.025 1.00 0.00 C ATOM 231 CD1 TYR A 29 2.441 -2.839 -0.484 1.00 0.00 C ATOM 232 CD2 TYR A 29 0.842 -3.124 -2.229 1.00 0.00 C ATOM 233 CE1 TYR A 29 3.300 -3.714 -1.120 1.00 0.00 C ATOM 234 CE2 TYR A 29 1.695 -4.002 -2.871 1.00 0.00 C ATOM 235 CZ TYR A 29 2.923 -4.293 -2.314 1.00 0.00 C ATOM 236 OH TYR A 29 3.775 -5.165 -2.951 1.00 0.00 O ATOM 0 H TYR A 29 1.964 0.239 1.037 1.00 0.00 H new ATOM 0 HA TYR A 29 0.665 0.106 -1.615 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.273 -1.779 0.744 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.751 -1.739 -0.678 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.740 -2.388 0.451 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.117 -2.897 -2.670 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.261 -3.944 -0.685 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.401 -4.458 -3.805 1.00 0.00 H new ATOM 0 HH TYR A 29 3.596 -5.152 -3.915 1.00 0.00 H new ATOM 246 N TYR A 30 -1.390 1.233 -0.747 1.00 0.00 N ATOM 247 CA TYR A 30 -2.467 2.104 -0.286 1.00 0.00 C ATOM 248 C TYR A 30 -3.814 1.392 -0.376 1.00 0.00 C ATOM 249 O TYR A 30 -4.244 0.991 -1.457 1.00 0.00 O ATOM 250 CB TYR A 30 -2.487 3.396 -1.112 1.00 0.00 C ATOM 251 CG TYR A 30 -3.680 4.294 -0.850 1.00 0.00 C ATOM 252 CD1 TYR A 30 -4.892 4.075 -1.492 1.00 0.00 C ATOM 253 CD2 TYR A 30 -3.589 5.371 0.025 1.00 0.00 C ATOM 254 CE1 TYR A 30 -5.981 4.896 -1.268 1.00 0.00 C ATOM 255 CE2 TYR A 30 -4.675 6.197 0.256 1.00 0.00 C ATOM 256 CZ TYR A 30 -5.867 5.954 -0.391 1.00 0.00 C ATOM 257 OH TYR A 30 -6.948 6.775 -0.165 1.00 0.00 O ATOM 0 H TYR A 30 -1.439 0.991 -1.737 1.00 0.00 H new ATOM 0 HA TYR A 30 -2.286 2.356 0.759 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -1.575 3.957 -0.907 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -2.470 3.135 -2.170 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -4.985 3.247 -2.179 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -2.656 5.566 0.532 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -6.915 4.710 -1.777 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -4.589 7.028 0.940 1.00 0.00 H new ATOM 0 HH TYR A 30 -6.701 7.471 0.480 1.00 0.00 H new ATOM 267 N ASN A 31 -4.472 1.237 0.768 1.00 0.00 N ATOM 268 CA ASN A 31 -5.773 0.582 0.818 1.00 0.00 C ATOM 269 C ASN A 31 -6.847 1.498 0.244 1.00 0.00 C ATOM 270 O ASN A 31 -6.997 2.640 0.683 1.00 0.00 O ATOM 271 CB ASN A 31 -6.123 0.204 2.258 1.00 0.00 C ATOM 272 CG ASN A 31 -7.384 -0.632 2.345 1.00 0.00 C ATOM 273 OD1 ASN A 31 -8.483 -0.101 2.494 1.00 0.00 O ATOM 274 ND2 ASN A 31 -7.231 -1.946 2.253 1.00 0.00 N ATOM 0 H ASN A 31 -4.125 1.556 1.673 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.727 -0.327 0.218 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -5.293 -0.349 2.698 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -6.250 1.111 2.848 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -8.045 -2.559 2.305 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -6.300 -2.344 2.130 1.00 0.00 H new ATOM 281 N THR A 32 -7.596 0.993 -0.735 1.00 0.00 N ATOM 282 CA THR A 32 -8.642 1.785 -1.374 1.00 0.00 C ATOM 283 C THR A 32 -9.989 1.621 -0.675 1.00 0.00 C ATOM 284 O THR A 32 -10.939 2.348 -0.969 1.00 0.00 O ATOM 285 CB THR A 32 -8.792 1.427 -2.866 1.00 0.00 C ATOM 286 OG1 THR A 32 -9.920 2.113 -3.425 1.00 0.00 O ATOM 287 CG2 THR A 32 -8.961 -0.072 -3.058 1.00 0.00 C ATOM 0 H THR A 32 -7.498 0.046 -1.100 1.00 0.00 H new ATOM 0 HA THR A 32 -8.332 2.826 -1.289 1.00 0.00 H new ATOM 0 HB THR A 32 -7.882 1.739 -3.379 1.00 0.00 H new ATOM 0 HG1 THR A 32 -10.469 2.482 -2.702 1.00 0.00 H new ATOM 0 HG21 THR A 32 -9.064 -0.293 -4.120 1.00 0.00 H new ATOM 0 HG22 THR A 32 -8.087 -0.590 -2.663 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.853 -0.408 -2.529 1.00 0.00 H new ATOM 295 N GLU A 33 -10.073 0.672 0.253 1.00 0.00 N ATOM 296 CA GLU A 33 -11.313 0.439 0.988 1.00 0.00 C ATOM 297 C GLU A 33 -11.542 1.559 1.998 1.00 0.00 C ATOM 298 O GLU A 33 -12.490 2.333 1.877 1.00 0.00 O ATOM 299 CB GLU A 33 -11.268 -0.917 1.699 1.00 0.00 C ATOM 300 CG GLU A 33 -12.639 -1.456 2.082 1.00 0.00 C ATOM 301 CD GLU A 33 -13.323 -0.620 3.146 1.00 0.00 C ATOM 302 OE1 GLU A 33 -12.986 -0.784 4.337 1.00 0.00 O ATOM 303 OE2 GLU A 33 -14.195 0.198 2.787 1.00 0.00 O ATOM 0 H GLU A 33 -9.303 0.056 0.513 1.00 0.00 H new ATOM 0 HA GLU A 33 -12.141 0.429 0.280 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -10.772 -1.640 1.052 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -10.660 -0.825 2.599 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -13.270 -1.494 1.194 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -12.534 -2.479 2.442 1.00 0.00 H new ATOM 310 N THR A 34 -10.664 1.636 2.993 1.00 0.00 N ATOM 311 CA THR A 34 -10.754 2.667 4.019 1.00 0.00 C ATOM 312 C THR A 34 -10.161 3.973 3.502 1.00 0.00 C ATOM 313 O THR A 34 -10.417 5.048 4.049 1.00 0.00 O ATOM 314 CB THR A 34 -10.020 2.238 5.306 1.00 0.00 C ATOM 315 OG1 THR A 34 -10.567 1.010 5.795 1.00 0.00 O ATOM 316 CG2 THR A 34 -10.123 3.306 6.387 1.00 0.00 C ATOM 0 H THR A 34 -9.880 0.994 3.110 1.00 0.00 H new ATOM 0 HA THR A 34 -11.808 2.814 4.256 1.00 0.00 H new ATOM 0 HB THR A 34 -8.967 2.101 5.059 1.00 0.00 H new ATOM 0 HG1 THR A 34 -10.095 0.744 6.611 1.00 0.00 H new ATOM 0 HG21 THR A 34 -9.595 2.972 7.280 1.00 0.00 H new ATOM 0 HG22 THR A 34 -9.676 4.233 6.027 1.00 0.00 H new ATOM 0 HG23 THR A 34 -11.172 3.479 6.629 1.00 0.00 H new ATOM 324 N LYS A 35 -9.362 3.858 2.440 1.00 0.00 N ATOM 325 CA LYS A 35 -8.716 5.007 1.808 1.00 0.00 C ATOM 326 C LYS A 35 -7.590 5.533 2.681 1.00 0.00 C ATOM 327 O LYS A 35 -7.635 6.664 3.169 1.00 0.00 O ATOM 328 CB LYS A 35 -9.729 6.118 1.512 1.00 0.00 C ATOM 329 CG LYS A 35 -10.927 5.647 0.704 1.00 0.00 C ATOM 330 CD LYS A 35 -11.931 6.769 0.491 1.00 0.00 C ATOM 331 CE LYS A 35 -13.170 6.274 -0.238 1.00 0.00 C ATOM 332 NZ LYS A 35 -14.180 7.356 -0.415 1.00 0.00 N ATOM 0 H LYS A 35 -9.145 2.966 1.995 1.00 0.00 H new ATOM 0 HA LYS A 35 -8.295 4.674 0.859 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -10.079 6.540 2.454 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -9.228 6.920 0.970 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -10.590 5.270 -0.262 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -11.411 4.817 1.219 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -12.218 7.190 1.454 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -11.466 7.571 -0.082 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -12.884 5.881 -1.214 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -13.615 5.450 0.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -15.009 6.978 -0.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -14.472 7.714 0.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -13.764 8.132 -0.969 1.00 0.00 H new ATOM 346 N GLN A 36 -6.577 4.699 2.867 1.00 0.00 N ATOM 347 CA GLN A 36 -5.428 5.054 3.684 1.00 0.00 C ATOM 348 C GLN A 36 -4.165 4.396 3.144 1.00 0.00 C ATOM 349 O GLN A 36 -4.235 3.478 2.327 1.00 0.00 O ATOM 350 CB GLN A 36 -5.667 4.613 5.124 1.00 0.00 C ATOM 351 CG GLN A 36 -6.065 3.152 5.240 1.00 0.00 C ATOM 352 CD GLN A 36 -6.454 2.756 6.652 1.00 0.00 C ATOM 353 OE1 GLN A 36 -7.282 1.868 6.853 1.00 0.00 O ATOM 354 NE2 GLN A 36 -5.855 3.411 7.642 1.00 0.00 N ATOM 0 H GLN A 36 -6.529 3.765 2.459 1.00 0.00 H new ATOM 0 HA GLN A 36 -5.296 6.136 3.653 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -4.761 4.784 5.705 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -6.449 5.233 5.563 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -6.901 2.954 4.569 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -5.236 2.527 4.908 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -5.174 4.141 7.432 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -6.076 3.184 8.611 1.00 0.00 H new ATOM 363 N SER A 37 -3.015 4.865 3.607 1.00 0.00 N ATOM 364 CA SER A 37 -1.739 4.316 3.171 1.00 0.00 C ATOM 365 C SER A 37 -1.152 3.414 4.247 1.00 0.00 C ATOM 366 O SER A 37 -1.277 3.693 5.439 1.00 0.00 O ATOM 367 CB SER A 37 -0.766 5.436 2.835 1.00 0.00 C ATOM 368 OG SER A 37 -1.370 6.709 2.986 1.00 0.00 O ATOM 0 H SER A 37 -2.939 5.624 4.284 1.00 0.00 H new ATOM 0 HA SER A 37 -1.909 3.721 2.274 1.00 0.00 H new ATOM 0 HB2 SER A 37 0.108 5.367 3.483 1.00 0.00 H new ATOM 0 HB3 SER A 37 -0.413 5.318 1.810 1.00 0.00 H new ATOM 0 HG SER A 37 -1.095 7.291 2.248 1.00 0.00 H new ATOM 374 N THR A 38 -0.506 2.334 3.820 1.00 0.00 N ATOM 375 CA THR A 38 0.081 1.384 4.752 1.00 0.00 C ATOM 376 C THR A 38 1.403 0.812 4.233 1.00 0.00 C ATOM 377 O THR A 38 1.680 0.844 3.031 1.00 0.00 O ATOM 378 CB THR A 38 -0.897 0.226 5.027 1.00 0.00 C ATOM 379 OG1 THR A 38 -0.396 -0.602 6.082 1.00 0.00 O ATOM 380 CG2 THR A 38 -1.106 -0.615 3.777 1.00 0.00 C ATOM 0 H THR A 38 -0.377 2.097 2.836 1.00 0.00 H new ATOM 0 HA THR A 38 0.283 1.928 5.675 1.00 0.00 H new ATOM 0 HB THR A 38 -1.854 0.655 5.324 1.00 0.00 H new ATOM 0 HG1 THR A 38 -1.025 -1.334 6.250 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.800 -1.426 3.996 1.00 0.00 H new ATOM 0 HG22 THR A 38 -1.516 0.009 2.983 1.00 0.00 H new ATOM 0 HG23 THR A 38 -0.152 -1.031 3.455 1.00 0.00 H new ATOM 388 N TRP A 39 2.207 0.283 5.154 1.00 0.00 N ATOM 389 CA TRP A 39 3.500 -0.309 4.813 1.00 0.00 C ATOM 390 C TRP A 39 3.405 -1.833 4.850 1.00 0.00 C ATOM 391 O TRP A 39 2.882 -2.402 5.808 1.00 0.00 O ATOM 392 CB TRP A 39 4.577 0.144 5.803 1.00 0.00 C ATOM 393 CG TRP A 39 4.939 1.594 5.709 1.00 0.00 C ATOM 394 CD1 TRP A 39 4.544 2.601 6.544 1.00 0.00 C ATOM 395 CD2 TRP A 39 5.794 2.191 4.734 1.00 0.00 C ATOM 396 NE1 TRP A 39 5.102 3.792 6.141 1.00 0.00 N ATOM 397 CE2 TRP A 39 5.873 3.565 5.030 1.00 0.00 C ATOM 398 CE3 TRP A 39 6.499 1.694 3.636 1.00 0.00 C ATOM 399 CZ2 TRP A 39 6.634 4.445 4.266 1.00 0.00 C ATOM 400 CZ3 TRP A 39 7.252 2.568 2.880 1.00 0.00 C ATOM 401 CH2 TRP A 39 7.314 3.929 3.197 1.00 0.00 C ATOM 0 H TRP A 39 1.984 0.252 6.149 1.00 0.00 H new ATOM 0 HA TRP A 39 3.770 0.021 3.810 1.00 0.00 H new ATOM 0 HB2 TRP A 39 4.233 -0.066 6.816 1.00 0.00 H new ATOM 0 HB3 TRP A 39 5.475 -0.452 5.641 1.00 0.00 H new ATOM 0 HD1 TRP A 39 3.890 2.480 7.395 1.00 0.00 H new ATOM 0 HE1 TRP A 39 4.965 4.695 6.594 1.00 0.00 H new ATOM 0 HE3 TRP A 39 6.456 0.645 3.383 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 6.686 5.496 4.508 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 7.803 2.195 2.029 1.00 0.00 H new ATOM 0 HH2 TRP A 39 7.912 4.587 2.584 1.00 0.00 H new ATOM 478 N PRO B 6 -1.797 7.790 -4.741 1.00 0.00 N ATOM 479 CA PRO B 6 -2.021 7.666 -3.301 1.00 0.00 C ATOM 480 C PRO B 6 -0.863 8.212 -2.465 1.00 0.00 C ATOM 481 O PRO B 6 0.294 8.166 -2.889 1.00 0.00 O ATOM 482 CB PRO B 6 -2.164 6.155 -3.078 1.00 0.00 C ATOM 483 CG PRO B 6 -2.129 5.530 -4.434 1.00 0.00 C ATOM 484 CD PRO B 6 -1.403 6.500 -5.318 1.00 0.00 C ATOM 0 HA PRO B 6 -2.891 8.244 -2.990 1.00 0.00 H new ATOM 0 HB2 PRO B 6 -1.356 5.775 -2.453 1.00 0.00 H new ATOM 0 HB3 PRO B 6 -3.098 5.923 -2.566 1.00 0.00 H new ATOM 0 HG2 PRO B 6 -1.617 4.568 -4.407 1.00 0.00 H new ATOM 0 HG3 PRO B 6 -3.137 5.344 -4.804 1.00 0.00 H new ATOM 0 HD2 PRO B 6 -0.324 6.352 -5.287 1.00 0.00 H new ATOM 0 HD3 PRO B 6 -1.708 6.409 -6.361 1.00 0.00 H new ATOM 492 N PRO B 7 -1.162 8.724 -1.253 1.00 0.00 N ATOM 493 CA PRO B 7 -0.154 9.281 -0.352 1.00 0.00 C ATOM 494 C PRO B 7 0.619 8.184 0.366 1.00 0.00 C ATOM 495 O PRO B 7 0.082 7.109 0.622 1.00 0.00 O ATOM 496 CB PRO B 7 -0.975 10.103 0.660 1.00 0.00 C ATOM 497 CG PRO B 7 -2.407 9.983 0.236 1.00 0.00 C ATOM 498 CD PRO B 7 -2.495 8.770 -0.645 1.00 0.00 C ATOM 0 HA PRO B 7 0.590 9.873 -0.886 1.00 0.00 H new ATOM 0 HB2 PRO B 7 -0.836 9.724 1.672 1.00 0.00 H new ATOM 0 HB3 PRO B 7 -0.657 11.145 0.664 1.00 0.00 H new ATOM 0 HG2 PRO B 7 -3.060 9.880 1.103 1.00 0.00 H new ATOM 0 HG3 PRO B 7 -2.728 10.876 -0.301 1.00 0.00 H new ATOM 0 HD2 PRO B 7 -2.712 7.868 -0.073 1.00 0.00 H new ATOM 0 HD3 PRO B 7 -3.280 8.869 -1.395 1.00 0.00 H new ATOM 506 N LEU B 8 1.881 8.454 0.684 1.00 0.00 N ATOM 507 CA LEU B 8 2.715 7.473 1.370 1.00 0.00 C ATOM 508 C LEU B 8 2.371 7.424 2.864 1.00 0.00 C ATOM 509 O LEU B 8 2.011 8.445 3.451 1.00 0.00 O ATOM 510 CB LEU B 8 4.192 7.847 1.171 1.00 0.00 C ATOM 511 CG LEU B 8 5.207 6.939 1.858 1.00 0.00 C ATOM 512 CD1 LEU B 8 5.365 5.661 1.060 1.00 0.00 C ATOM 513 CD2 LEU B 8 6.544 7.649 2.008 1.00 0.00 C ATOM 0 H LEU B 8 2.347 9.338 0.479 1.00 0.00 H new ATOM 0 HA LEU B 8 2.530 6.484 0.951 1.00 0.00 H new ATOM 0 HB2 LEU B 8 4.404 7.854 0.102 1.00 0.00 H new ATOM 0 HB3 LEU B 8 4.341 8.865 1.532 1.00 0.00 H new ATOM 0 HG LEU B 8 4.846 6.691 2.856 1.00 0.00 H new ATOM 0 HD11 LEU B 8 6.090 5.013 1.551 1.00 0.00 H new ATOM 0 HD12 LEU B 8 4.404 5.150 0.998 1.00 0.00 H new ATOM 0 HD13 LEU B 8 5.714 5.900 0.055 1.00 0.00 H new ATOM 0 HD21 LEU B 8 7.255 6.986 2.500 1.00 0.00 H new ATOM 0 HD22 LEU B 8 6.924 7.922 1.023 1.00 0.00 H new ATOM 0 HD23 LEU B 8 6.413 8.549 2.608 1.00 0.00 H new ATOM 525 N PRO B 9 2.473 6.237 3.502 1.00 0.00 N ATOM 526 CA PRO B 9 2.184 6.074 4.926 1.00 0.00 C ATOM 527 C PRO B 9 3.334 6.554 5.805 1.00 0.00 C ATOM 528 O PRO B 9 4.497 6.476 5.406 1.00 0.00 O ATOM 529 CB PRO B 9 1.978 4.561 5.103 1.00 0.00 C ATOM 530 CG PRO B 9 2.153 3.948 3.750 1.00 0.00 C ATOM 531 CD PRO B 9 2.857 4.959 2.896 1.00 0.00 C ATOM 0 HA PRO B 9 1.318 6.665 5.225 1.00 0.00 H new ATOM 0 HB2 PRO B 9 2.699 4.151 5.811 1.00 0.00 H new ATOM 0 HB3 PRO B 9 0.985 4.348 5.500 1.00 0.00 H new ATOM 0 HG2 PRO B 9 2.734 3.028 3.816 1.00 0.00 H new ATOM 0 HG3 PRO B 9 1.187 3.685 3.318 1.00 0.00 H new ATOM 0 HD2 PRO B 9 3.937 4.815 2.910 1.00 0.00 H new ATOM 0 HD3 PRO B 9 2.541 4.896 1.855 1.00 0.00 H new ATOM 539 N PRO B 10 3.033 7.054 7.017 1.00 0.00 N ATOM 540 CA PRO B 10 4.057 7.532 7.940 1.00 0.00 C ATOM 541 C PRO B 10 4.706 6.391 8.719 1.00 0.00 C ATOM 542 O PRO B 10 5.617 5.740 8.164 1.00 0.00 O ATOM 543 CB PRO B 10 3.274 8.450 8.874 1.00 0.00 C ATOM 544 CG PRO B 10 1.902 7.864 8.914 1.00 0.00 C ATOM 545 CD PRO B 10 1.675 7.201 7.578 1.00 0.00 C ATOM 546 OXT PRO B 10 4.298 6.156 9.878 1.00 0.00 O ATOM 0 HA PRO B 10 4.882 8.027 7.428 1.00 0.00 H new ATOM 0 HB2 PRO B 10 3.721 8.480 9.867 1.00 0.00 H new ATOM 0 HB3 PRO B 10 3.257 9.474 8.501 1.00 0.00 H new ATOM 0 HG2 PRO B 10 1.813 7.141 9.725 1.00 0.00 H new ATOM 0 HG3 PRO B 10 1.156 8.638 9.094 1.00 0.00 H new ATOM 0 HD2 PRO B 10 1.183 6.235 7.690 1.00 0.00 H new ATOM 0 HD3 PRO B 10 1.040 7.809 6.933 1.00 0.00 H new