USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 222 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 1 CYS N :NH3+ -140:sc= 0.266 (180deg=0.0134) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0.07) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0077 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 1:sc= -0.138 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 113:sc= 0.664 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 7.689 1.640 -5.641 1.00 0.00 N ATOM 2 CA CYS A 1 6.665 1.847 -4.592 1.00 0.00 C ATOM 3 C CYS A 1 5.445 2.653 -5.108 1.00 0.00 C ATOM 4 O CYS A 1 5.235 2.854 -6.310 1.00 0.00 O ATOM 5 CB CYS A 1 7.332 2.444 -3.348 1.00 0.00 C ATOM 6 SG CYS A 1 8.138 4.013 -3.689 1.00 0.00 S ATOM 0 H1 CYS A 1 8.071 0.676 -5.567 1.00 0.00 H new ATOM 0 H2 CYS A 1 7.257 1.771 -6.578 1.00 0.00 H new ATOM 0 H3 CYS A 1 8.459 2.328 -5.515 1.00 0.00 H new ATOM 0 HA CYS A 1 6.240 0.885 -4.305 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.582 2.586 -2.570 1.00 0.00 H new ATOM 0 HB3 CYS A 1 8.066 1.739 -2.959 1.00 0.00 H new ATOM 13 N ILE A 2 4.612 3.049 -4.132 1.00 0.00 N ATOM 14 CA ILE A 2 3.297 3.688 -4.376 1.00 0.00 C ATOM 15 C ILE A 2 3.153 5.112 -3.707 1.00 0.00 C ATOM 16 O ILE A 2 3.605 5.270 -2.570 1.00 0.00 O ATOM 17 CB ILE A 2 2.183 2.697 -3.919 1.00 0.00 C ATOM 18 CG1 ILE A 2 2.209 1.296 -4.609 1.00 0.00 C ATOM 19 CG2 ILE A 2 0.746 3.258 -4.070 1.00 0.00 C ATOM 20 CD1 ILE A 2 1.480 0.246 -3.780 1.00 0.00 C ATOM 0 H ILE A 2 4.829 2.936 -3.142 1.00 0.00 H new ATOM 0 HA ILE A 2 3.198 3.888 -5.443 1.00 0.00 H new ATOM 0 HB ILE A 2 2.431 2.570 -2.865 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.747 1.367 -5.594 1.00 0.00 H new ATOM 0 HG13 ILE A 2 3.242 0.985 -4.763 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.027 2.512 -3.732 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.643 4.161 -3.468 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.557 3.497 -5.117 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.520 -0.715 -4.293 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.958 0.157 -2.804 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.440 0.544 -3.649 1.00 0.00 H new ATOM 32 N PRO A 3 2.462 6.133 -4.317 1.00 0.00 N ATOM 33 CA PRO A 3 2.189 7.458 -3.674 1.00 0.00 C ATOM 34 C PRO A 3 1.239 7.431 -2.423 1.00 0.00 C ATOM 35 O PRO A 3 0.767 6.369 -2.012 1.00 0.00 O ATOM 36 CB PRO A 3 1.576 8.279 -4.836 1.00 0.00 C ATOM 37 CG PRO A 3 1.872 7.530 -6.131 1.00 0.00 C ATOM 38 CD PRO A 3 1.965 6.070 -5.708 1.00 0.00 C ATOM 0 HA PRO A 3 3.102 7.873 -3.247 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.501 8.396 -4.698 1.00 0.00 H new ATOM 0 HB3 PRO A 3 2.005 9.281 -4.866 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.083 7.681 -6.867 1.00 0.00 H new ATOM 0 HG3 PRO A 3 2.802 7.873 -6.585 1.00 0.00 H new ATOM 0 HD2 PRO A 3 0.995 5.576 -5.764 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.645 5.511 -6.350 1.00 0.00 H new ATOM 46 N LYS A 4 0.944 8.611 -1.830 1.00 0.00 N ATOM 47 CA LYS A 4 0.023 8.734 -0.662 1.00 0.00 C ATOM 48 C LYS A 4 -1.459 8.628 -1.113 1.00 0.00 C ATOM 49 O LYS A 4 -1.923 9.313 -2.029 1.00 0.00 O ATOM 50 CB LYS A 4 0.331 10.025 0.137 1.00 0.00 C ATOM 51 CG LYS A 4 -0.164 9.986 1.596 1.00 0.00 C ATOM 52 CD LYS A 4 0.589 9.222 2.684 1.00 0.00 C ATOM 53 CE LYS A 4 -0.081 9.253 4.077 1.00 0.00 C ATOM 54 NZ LYS A 4 -0.125 10.593 4.694 1.00 0.00 N ATOM 0 H LYS A 4 1.331 9.502 -2.140 1.00 0.00 H new ATOM 0 HA LYS A 4 0.192 7.900 0.019 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.408 10.196 0.133 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.128 10.873 -0.370 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.237 11.021 1.931 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -1.177 9.585 1.574 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.697 8.184 2.371 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.594 9.635 2.770 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.098 8.872 3.988 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.456 8.576 4.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.588 10.532 5.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.844 10.953 4.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.662 11.240 4.082 1.00 0.00 H new ATOM 68 N TRP A 5 -2.163 7.714 -0.423 1.00 0.00 N ATOM 69 CA TRP A 5 -3.576 7.308 -0.690 1.00 0.00 C ATOM 70 C TRP A 5 -3.764 6.718 -2.124 1.00 0.00 C ATOM 71 O TRP A 5 -4.524 7.222 -2.960 1.00 0.00 O ATOM 72 CB TRP A 5 -4.616 8.426 -0.408 1.00 0.00 C ATOM 73 CG TRP A 5 -4.661 8.846 1.059 1.00 0.00 C ATOM 74 CD1 TRP A 5 -3.709 9.727 1.562 1.00 0.00 C ATOM 75 CD2 TRP A 5 -5.226 8.228 2.157 1.00 0.00 C ATOM 76 NE1 TRP A 5 -3.652 9.711 2.963 1.00 0.00 N ATOM 77 CE2 TRP A 5 -4.603 8.763 3.317 1.00 0.00 C ATOM 78 CE3 TRP A 5 -6.089 7.107 2.256 1.00 0.00 C ATOM 79 CZ2 TRP A 5 -4.854 8.182 4.584 1.00 0.00 C ATOM 80 CZ3 TRP A 5 -6.337 6.569 3.520 1.00 0.00 C ATOM 81 CH2 TRP A 5 -5.730 7.098 4.665 1.00 0.00 C ATOM 0 H TRP A 5 -1.759 7.212 0.368 1.00 0.00 H new ATOM 0 HA TRP A 5 -3.777 6.515 0.030 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -4.381 9.296 -1.022 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -5.604 8.080 -0.711 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -3.084 10.353 0.943 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -3.054 10.264 3.577 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -6.544 6.680 1.374 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -4.376 8.570 5.471 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -7.009 5.729 3.616 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -5.943 6.660 5.629 1.00 0.00 H new ATOM 92 N ASN A 6 -3.015 5.640 -2.385 1.00 0.00 N ATOM 93 CA ASN A 6 -2.985 4.935 -3.681 1.00 0.00 C ATOM 94 C ASN A 6 -2.877 3.438 -3.351 1.00 0.00 C ATOM 95 O ASN A 6 -2.137 3.002 -2.464 1.00 0.00 O ATOM 96 CB ASN A 6 -1.852 5.449 -4.611 1.00 0.00 C ATOM 97 CG ASN A 6 -2.133 6.777 -5.337 1.00 0.00 C ATOM 98 OD1 ASN A 6 -2.112 7.853 -4.741 1.00 0.00 O ATOM 99 ND2 ASN A 6 -2.374 6.732 -6.636 1.00 0.00 N ATOM 0 H ASN A 6 -2.398 5.221 -1.689 1.00 0.00 H new ATOM 0 HA ASN A 6 -3.891 5.127 -4.256 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -0.945 5.566 -4.017 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -1.647 4.684 -5.359 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -2.545 7.594 -7.153 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -2.389 5.835 -7.121 1.00 0.00 H new ATOM 106 N ARG A 7 -3.629 2.653 -4.129 1.00 0.00 N ATOM 107 CA ARG A 7 -3.805 1.217 -3.881 1.00 0.00 C ATOM 108 C ARG A 7 -2.512 0.347 -3.941 1.00 0.00 C ATOM 109 O ARG A 7 -1.661 0.497 -4.822 1.00 0.00 O ATOM 110 CB ARG A 7 -4.925 0.708 -4.823 1.00 0.00 C ATOM 111 CG ARG A 7 -5.276 -0.750 -4.497 1.00 0.00 C ATOM 112 CD ARG A 7 -6.600 -1.295 -5.059 1.00 0.00 C ATOM 113 NE ARG A 7 -7.758 -0.844 -4.246 1.00 0.00 N ATOM 114 CZ ARG A 7 -9.021 -1.283 -4.405 1.00 0.00 C ATOM 115 NH1 ARG A 7 -9.398 -2.143 -5.350 1.00 0.00 N ATOM 116 NH2 ARG A 7 -9.942 -0.834 -3.573 1.00 0.00 N ATOM 0 H ARG A 7 -4.133 2.994 -4.948 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.095 1.099 -2.837 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.811 1.334 -4.717 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.600 0.787 -5.861 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.467 -1.382 -4.863 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.299 -0.858 -3.413 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.725 -0.962 -6.089 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.568 -2.384 -5.078 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.584 -0.153 -3.516 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.711 -2.510 -6.009 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -10.373 -2.435 -5.414 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -9.687 -0.175 -2.838 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -10.909 -1.146 -3.665 1.00 0.00 H new ATOM 130 N CYS A 8 -2.468 -0.584 -2.968 1.00 0.00 N ATOM 131 CA CYS A 8 -1.377 -1.541 -2.751 1.00 0.00 C ATOM 132 C CYS A 8 -1.904 -2.999 -2.618 1.00 0.00 C ATOM 133 O CYS A 8 -3.103 -3.256 -2.448 1.00 0.00 O ATOM 134 CB CYS A 8 -0.638 -1.060 -1.481 1.00 0.00 C ATOM 135 SG CYS A 8 0.862 -2.015 -1.228 1.00 0.00 S ATOM 0 H CYS A 8 -3.222 -0.690 -2.289 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.698 -1.571 -3.603 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.392 -0.002 -1.575 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.290 -1.160 -0.614 1.00 0.00 H new ATOM 140 N GLY A 9 -0.970 -3.961 -2.689 1.00 0.00 N ATOM 141 CA GLY A 9 -1.271 -5.375 -2.472 1.00 0.00 C ATOM 142 C GLY A 9 0.014 -6.225 -2.416 1.00 0.00 C ATOM 143 O GLY A 9 0.419 -6.665 -3.490 1.00 0.00 O ATOM 0 H GLY A 9 0.011 -3.776 -2.898 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.826 -5.491 -1.541 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.914 -5.738 -3.274 1.00 0.00 H new ATOM 147 N PRO A 10 0.670 -6.518 -1.254 1.00 0.00 N ATOM 148 CA PRO A 10 1.847 -7.432 -1.192 1.00 0.00 C ATOM 149 C PRO A 10 1.653 -8.921 -1.533 1.00 0.00 C ATOM 150 O PRO A 10 2.557 -9.540 -2.103 1.00 0.00 O ATOM 151 CB PRO A 10 2.331 -7.301 0.264 1.00 0.00 C ATOM 152 CG PRO A 10 1.171 -6.687 1.051 1.00 0.00 C ATOM 153 CD PRO A 10 0.387 -5.864 0.034 1.00 0.00 C ATOM 0 HA PRO A 10 2.538 -7.123 -1.976 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.605 -8.274 0.671 1.00 0.00 H new ATOM 0 HB3 PRO A 10 3.218 -6.670 0.323 1.00 0.00 H new ATOM 0 HG2 PRO A 10 0.546 -7.460 1.498 1.00 0.00 H new ATOM 0 HG3 PRO A 10 1.536 -6.062 1.866 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -0.680 -5.867 0.256 1.00 0.00 H new ATOM 0 HD3 PRO A 10 0.709 -4.823 0.031 1.00 0.00 H new ATOM 161 N LYS A 11 0.514 -9.507 -1.144 1.00 0.00 N ATOM 162 CA LYS A 11 0.154 -10.875 -1.553 1.00 0.00 C ATOM 163 C LYS A 11 -0.073 -11.016 -3.107 1.00 0.00 C ATOM 164 O LYS A 11 -0.038 -12.135 -3.625 1.00 0.00 O ATOM 165 CB LYS A 11 -1.105 -11.282 -0.760 1.00 0.00 C ATOM 166 CG LYS A 11 -1.048 -11.386 0.783 1.00 0.00 C ATOM 167 CD LYS A 11 -0.039 -12.394 1.376 1.00 0.00 C ATOM 168 CE LYS A 11 -0.351 -13.870 1.056 1.00 0.00 C ATOM 169 NZ LYS A 11 0.618 -14.777 1.698 1.00 0.00 N ATOM 0 H LYS A 11 -0.177 -9.056 -0.545 1.00 0.00 H new ATOM 0 HA LYS A 11 0.985 -11.544 -1.328 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.889 -10.567 -1.008 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.427 -12.252 -1.139 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.816 -10.398 1.182 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.043 -11.649 1.143 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.957 -12.156 1.001 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.011 -12.268 2.458 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.358 -14.112 1.395 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.333 -14.021 -0.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.380 -15.762 1.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.576 -14.561 1.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.583 -14.649 2.729 1.00 0.00 H new ATOM 183 N MET A 12 -0.289 -9.882 -3.823 1.00 0.00 N ATOM 184 CA MET A 12 -0.394 -9.796 -5.278 1.00 0.00 C ATOM 185 C MET A 12 0.994 -9.454 -5.910 1.00 0.00 C ATOM 186 O MET A 12 1.555 -10.292 -6.622 1.00 0.00 O ATOM 187 CB MET A 12 -1.541 -8.802 -5.616 1.00 0.00 C ATOM 188 CG MET A 12 -1.974 -8.820 -7.085 1.00 0.00 C ATOM 189 SD MET A 12 -3.283 -7.602 -7.332 1.00 0.00 S ATOM 190 CE MET A 12 -3.493 -7.700 -9.120 1.00 0.00 C ATOM 0 H MET A 12 -0.397 -8.974 -3.371 1.00 0.00 H new ATOM 0 HA MET A 12 -0.660 -10.753 -5.726 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.404 -9.034 -4.992 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.221 -7.793 -5.355 1.00 0.00 H new ATOM 0 HG2 MET A 12 -1.125 -8.595 -7.730 1.00 0.00 H new ATOM 0 HG3 MET A 12 -2.328 -9.813 -7.360 1.00 0.00 H new ATOM 0 HE1 MET A 12 -4.271 -7.004 -9.434 1.00 0.00 H new ATOM 0 HE2 MET A 12 -2.555 -7.441 -9.611 1.00 0.00 H new ATOM 0 HE3 MET A 12 -3.780 -8.714 -9.398 1.00 0.00 H new ATOM 200 N ASP A 13 1.539 -8.247 -5.633 1.00 0.00 N ATOM 201 CA ASP A 13 2.784 -7.716 -6.247 1.00 0.00 C ATOM 202 C ASP A 13 4.078 -7.527 -5.423 1.00 0.00 C ATOM 203 O ASP A 13 5.102 -7.120 -5.984 1.00 0.00 O ATOM 204 CB ASP A 13 2.380 -6.416 -6.983 1.00 0.00 C ATOM 205 CG ASP A 13 1.518 -6.590 -8.247 1.00 0.00 C ATOM 206 OD1 ASP A 13 1.954 -7.035 -9.307 1.00 0.00 O ATOM 207 OD2 ASP A 13 0.219 -6.196 -8.049 1.00 0.00 O ATOM 0 H ASP A 13 1.120 -7.601 -4.964 1.00 0.00 H new ATOM 0 HA ASP A 13 3.136 -8.530 -6.880 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.837 -5.781 -6.283 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.289 -5.882 -7.259 1.00 0.00 H new ATOM 213 N GLY A 14 4.053 -7.878 -4.142 1.00 0.00 N ATOM 214 CA GLY A 14 5.169 -7.681 -3.179 1.00 0.00 C ATOM 215 C GLY A 14 5.924 -6.347 -3.231 1.00 0.00 C ATOM 216 O GLY A 14 7.158 -6.320 -3.256 1.00 0.00 O ATOM 0 H GLY A 14 3.239 -8.322 -3.717 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.769 -7.802 -2.172 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.892 -8.482 -3.333 1.00 0.00 H new ATOM 220 N VAL A 15 5.134 -5.266 -3.235 1.00 0.00 N ATOM 221 CA VAL A 15 5.638 -3.906 -3.443 1.00 0.00 C ATOM 222 C VAL A 15 5.073 -2.915 -2.377 1.00 0.00 C ATOM 223 O VAL A 15 4.085 -2.228 -2.660 1.00 0.00 O ATOM 224 CB VAL A 15 5.379 -3.577 -4.960 1.00 0.00 C ATOM 225 CG1 VAL A 15 3.887 -3.481 -5.383 1.00 0.00 C ATOM 226 CG2 VAL A 15 6.113 -2.294 -5.388 1.00 0.00 C ATOM 0 H VAL A 15 4.125 -5.312 -3.094 1.00 0.00 H new ATOM 0 HA VAL A 15 6.709 -3.802 -3.272 1.00 0.00 H new ATOM 0 HB VAL A 15 5.782 -4.445 -5.483 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.824 -3.251 -6.447 1.00 0.00 H new ATOM 0 HG12 VAL A 15 3.392 -4.432 -5.188 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.397 -2.693 -4.812 1.00 0.00 H new ATOM 0 HG21 VAL A 15 5.914 -2.095 -6.441 1.00 0.00 H new ATOM 0 HG22 VAL A 15 5.761 -1.456 -4.787 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.185 -2.422 -5.240 1.00 0.00 H new ATOM 236 N PRO A 16 5.692 -2.760 -1.167 1.00 0.00 N ATOM 237 CA PRO A 16 5.275 -1.737 -0.177 1.00 0.00 C ATOM 238 C PRO A 16 5.292 -0.264 -0.666 1.00 0.00 C ATOM 239 O PRO A 16 5.838 0.072 -1.721 1.00 0.00 O ATOM 240 CB PRO A 16 6.265 -1.955 0.978 1.00 0.00 C ATOM 241 CG PRO A 16 6.504 -3.452 0.943 1.00 0.00 C ATOM 242 CD PRO A 16 6.551 -3.795 -0.550 1.00 0.00 C ATOM 0 HA PRO A 16 4.224 -1.869 0.082 1.00 0.00 H new ATOM 0 HB2 PRO A 16 7.188 -1.395 0.829 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.848 -1.635 1.933 1.00 0.00 H new ATOM 0 HG2 PRO A 16 7.436 -3.717 1.441 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.706 -3.994 1.450 1.00 0.00 H new ATOM 0 HD2 PRO A 16 7.568 -3.757 -0.939 1.00 0.00 H new ATOM 0 HD3 PRO A 16 6.173 -4.799 -0.744 1.00 0.00 H new ATOM 250 N CYS A 17 4.673 0.600 0.144 1.00 0.00 N ATOM 251 CA CYS A 17 4.484 2.021 -0.190 1.00 0.00 C ATOM 252 C CYS A 17 5.794 2.844 -0.032 1.00 0.00 C ATOM 253 O CYS A 17 6.809 2.415 0.531 1.00 0.00 O ATOM 254 CB CYS A 17 3.331 2.514 0.636 1.00 0.00 C ATOM 255 SG CYS A 17 1.854 1.608 0.219 1.00 0.00 S ATOM 0 H CYS A 17 4.287 0.337 1.051 1.00 0.00 H new ATOM 0 HA CYS A 17 4.240 2.150 -1.245 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.554 2.394 1.696 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.176 3.579 0.461 1.00 0.00 H new ATOM 260 N CYS A 18 5.720 4.046 -0.606 1.00 0.00 N ATOM 261 CA CYS A 18 6.886 4.961 -0.731 1.00 0.00 C ATOM 262 C CYS A 18 7.275 5.662 0.584 1.00 0.00 C ATOM 263 O CYS A 18 6.528 6.531 1.021 1.00 0.00 O ATOM 264 CB CYS A 18 6.719 6.056 -1.816 1.00 0.00 C ATOM 265 SG CYS A 18 6.731 5.415 -3.498 1.00 0.00 S ATOM 0 H CYS A 18 4.859 4.424 -1.000 1.00 0.00 H new ATOM 0 HA CYS A 18 7.683 4.280 -1.028 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.781 6.585 -1.645 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.521 6.786 -1.709 1.00 0.00 H new ATOM 270 N GLU A 19 8.469 5.379 1.149 1.00 0.00 N ATOM 271 CA GLU A 19 8.971 6.018 2.411 1.00 0.00 C ATOM 272 C GLU A 19 8.760 7.572 2.439 1.00 0.00 C ATOM 273 O GLU A 19 9.133 8.213 1.448 1.00 0.00 O ATOM 274 CB GLU A 19 10.455 5.650 2.670 1.00 0.00 C ATOM 275 CG GLU A 19 10.616 4.257 3.314 1.00 0.00 C ATOM 276 CD GLU A 19 12.074 3.807 3.414 1.00 0.00 C ATOM 277 OE1 GLU A 19 12.780 4.007 4.402 1.00 0.00 O ATOM 278 OE2 GLU A 19 12.496 3.161 2.279 1.00 0.00 O ATOM 0 H GLU A 19 9.121 4.702 0.752 1.00 0.00 H new ATOM 0 HA GLU A 19 8.367 5.612 3.223 1.00 0.00 H new ATOM 0 HB2 GLU A 19 11.002 5.676 1.728 1.00 0.00 H new ATOM 0 HB3 GLU A 19 10.904 6.401 3.320 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.177 4.272 4.312 1.00 0.00 H new ATOM 0 HG3 GLU A 19 10.056 3.527 2.730 1.00 0.00 H new ATOM 286 N PRO A 20 8.157 8.214 3.482 1.00 0.00 N ATOM 287 CA PRO A 20 7.747 7.580 4.782 1.00 0.00 C ATOM 288 C PRO A 20 6.479 6.660 4.894 1.00 0.00 C ATOM 289 O PRO A 20 6.118 6.253 6.002 1.00 0.00 O ATOM 290 CB PRO A 20 7.499 8.876 5.593 1.00 0.00 C ATOM 291 CG PRO A 20 6.818 9.816 4.588 1.00 0.00 C ATOM 292 CD PRO A 20 7.615 9.579 3.312 1.00 0.00 C ATOM 0 HA PRO A 20 8.501 6.850 5.075 1.00 0.00 H new ATOM 0 HB2 PRO A 20 6.864 8.690 6.459 1.00 0.00 H new ATOM 0 HB3 PRO A 20 8.432 9.298 5.966 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.763 9.573 4.457 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.868 10.856 4.909 1.00 0.00 H new ATOM 0 HD2 PRO A 20 6.983 9.651 2.427 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.412 10.314 3.196 1.00 0.00 H new ATOM 300 N TYR A 21 5.832 6.321 3.773 1.00 0.00 N ATOM 301 CA TYR A 21 4.551 5.593 3.719 1.00 0.00 C ATOM 302 C TYR A 21 4.685 4.075 3.969 1.00 0.00 C ATOM 303 O TYR A 21 5.781 3.506 4.051 1.00 0.00 O ATOM 304 CB TYR A 21 3.845 5.875 2.345 1.00 0.00 C ATOM 305 CG TYR A 21 3.776 7.301 1.759 1.00 0.00 C ATOM 306 CD1 TYR A 21 3.898 8.431 2.571 1.00 0.00 C ATOM 307 CD2 TYR A 21 3.733 7.456 0.371 1.00 0.00 C ATOM 308 CE1 TYR A 21 3.999 9.702 2.010 1.00 0.00 C ATOM 309 CE2 TYR A 21 3.824 8.729 -0.189 1.00 0.00 C ATOM 310 CZ TYR A 21 3.981 9.847 0.626 1.00 0.00 C ATOM 311 OH TYR A 21 4.096 11.093 0.066 1.00 0.00 O ATOM 0 H TYR A 21 6.194 6.551 2.847 1.00 0.00 H new ATOM 0 HA TYR A 21 3.938 5.968 4.539 1.00 0.00 H new ATOM 0 HB2 TYR A 21 4.336 5.248 1.600 1.00 0.00 H new ATOM 0 HB3 TYR A 21 2.819 5.518 2.435 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.914 8.318 3.645 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.629 6.591 -0.267 1.00 0.00 H new ATOM 0 HE1 TYR A 21 4.091 10.570 2.646 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.772 8.849 -1.261 1.00 0.00 H new ATOM 0 HH TYR A 21 4.066 11.017 -0.911 1.00 0.00 H new ATOM 321 N THR A 22 3.508 3.441 4.078 1.00 0.00 N ATOM 322 CA THR A 22 3.414 1.978 4.203 1.00 0.00 C ATOM 323 C THR A 22 1.979 1.557 3.788 1.00 0.00 C ATOM 324 O THR A 22 0.956 2.088 4.232 1.00 0.00 O ATOM 325 CB THR A 22 3.723 1.385 5.603 1.00 0.00 C ATOM 326 OG1 THR A 22 4.626 2.170 6.378 1.00 0.00 O ATOM 327 CG2 THR A 22 4.266 -0.054 5.573 1.00 0.00 C ATOM 0 H THR A 22 2.607 3.919 4.082 1.00 0.00 H new ATOM 0 HA THR A 22 4.193 1.577 3.555 1.00 0.00 H new ATOM 0 HB THR A 22 2.741 1.388 6.075 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.773 1.738 7.245 1.00 0.00 H new ATOM 0 HG21 THR A 22 4.456 -0.393 6.592 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.533 -0.710 5.103 1.00 0.00 H new ATOM 0 HG23 THR A 22 5.195 -0.081 5.003 1.00 0.00 H new ATOM 335 N CYS A 23 1.993 0.483 3.012 1.00 0.00 N ATOM 336 CA CYS A 23 0.791 -0.230 2.543 1.00 0.00 C ATOM 337 C CYS A 23 -0.132 -0.771 3.666 1.00 0.00 C ATOM 338 O CYS A 23 0.263 -1.670 4.420 1.00 0.00 O ATOM 339 CB CYS A 23 1.294 -1.462 1.743 1.00 0.00 C ATOM 340 SG CYS A 23 1.943 -1.059 0.128 1.00 0.00 S ATOM 0 H CYS A 23 2.860 0.064 2.676 1.00 0.00 H new ATOM 0 HA CYS A 23 0.200 0.485 1.971 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.069 -1.966 2.320 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.472 -2.169 1.628 1.00 0.00 H new ATOM 345 N THR A 24 -1.365 -0.231 3.749 1.00 0.00 N ATOM 346 CA THR A 24 -2.405 -0.779 4.677 1.00 0.00 C ATOM 347 C THR A 24 -3.276 -1.897 3.965 1.00 0.00 C ATOM 348 O THR A 24 -4.485 -2.013 4.183 1.00 0.00 O ATOM 349 CB THR A 24 -3.209 0.406 5.322 1.00 0.00 C ATOM 350 OG1 THR A 24 -3.608 0.008 6.630 1.00 0.00 O ATOM 351 CG2 THR A 24 -4.484 0.914 4.609 1.00 0.00 C ATOM 0 H THR A 24 -1.673 0.571 3.199 1.00 0.00 H new ATOM 0 HA THR A 24 -1.940 -1.306 5.511 1.00 0.00 H new ATOM 0 HB THR A 24 -2.509 1.240 5.267 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.111 0.734 7.054 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.920 1.733 5.182 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.226 1.267 3.610 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.206 0.101 4.531 1.00 0.00 H new ATOM 359 N SER A 25 -2.615 -2.764 3.165 1.00 0.00 N ATOM 360 CA SER A 25 -3.229 -3.783 2.305 1.00 0.00 C ATOM 361 C SER A 25 -2.752 -5.236 2.601 1.00 0.00 C ATOM 362 O SER A 25 -1.936 -5.512 3.487 1.00 0.00 O ATOM 363 CB SER A 25 -2.828 -3.369 0.862 1.00 0.00 C ATOM 364 OG SER A 25 -1.426 -3.417 0.635 1.00 0.00 O ATOM 0 H SER A 25 -1.597 -2.767 3.104 1.00 0.00 H new ATOM 0 HA SER A 25 -4.306 -3.813 2.472 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.327 -4.026 0.150 1.00 0.00 H new ATOM 0 HB3 SER A 25 -3.187 -2.358 0.668 1.00 0.00 H new ATOM 0 HG SER A 25 -0.973 -3.723 1.448 1.00 0.00 H new ATOM 370 N ASP A 26 -3.298 -6.166 1.804 1.00 0.00 N ATOM 371 CA ASP A 26 -2.912 -7.597 1.767 1.00 0.00 C ATOM 372 C ASP A 26 -2.996 -7.889 0.240 1.00 0.00 C ATOM 373 O ASP A 26 -1.974 -8.131 -0.400 1.00 0.00 O ATOM 374 CB ASP A 26 -3.748 -8.521 2.707 1.00 0.00 C ATOM 375 CG ASP A 26 -5.286 -8.467 2.630 1.00 0.00 C ATOM 376 OD1 ASP A 26 -5.961 -9.266 1.983 1.00 0.00 O ATOM 377 OD2 ASP A 26 -5.807 -7.431 3.364 1.00 0.00 O ATOM 0 H ASP A 26 -4.044 -5.943 1.145 1.00 0.00 H new ATOM 0 HA ASP A 26 -1.925 -7.813 2.177 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.444 -9.550 2.513 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.461 -8.292 3.734 1.00 0.00 H new ATOM 383 N TYR A 27 -4.200 -7.780 -0.337 1.00 0.00 N ATOM 384 CA TYR A 27 -4.480 -7.869 -1.768 1.00 0.00 C ATOM 385 C TYR A 27 -4.897 -6.507 -2.402 1.00 0.00 C ATOM 386 O TYR A 27 -4.400 -6.156 -3.476 1.00 0.00 O ATOM 387 CB TYR A 27 -5.545 -8.954 -1.979 1.00 0.00 C ATOM 388 CG TYR A 27 -4.992 -10.388 -2.096 1.00 0.00 C ATOM 389 CD1 TYR A 27 -4.401 -10.824 -3.287 1.00 0.00 C ATOM 390 CD2 TYR A 27 -5.030 -11.252 -0.995 1.00 0.00 C ATOM 391 CE1 TYR A 27 -3.848 -12.098 -3.372 1.00 0.00 C ATOM 392 CE2 TYR A 27 -4.485 -12.530 -1.084 1.00 0.00 C ATOM 393 CZ TYR A 27 -3.897 -12.954 -2.274 1.00 0.00 C ATOM 394 OH TYR A 27 -3.340 -14.204 -2.355 1.00 0.00 O ATOM 0 H TYR A 27 -5.044 -7.619 0.213 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.561 -8.141 -2.288 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -6.250 -8.918 -1.148 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -6.107 -8.721 -2.884 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.374 -10.168 -4.145 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.485 -10.925 -0.071 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.381 -12.423 -4.290 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -4.518 -13.192 -0.231 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.460 -14.671 -1.502 1.00 0.00 H new ATOM 404 N TYR A 28 -5.837 -5.780 -1.770 1.00 0.00 N ATOM 405 CA TYR A 28 -6.443 -4.553 -2.260 1.00 0.00 C ATOM 406 C TYR A 28 -6.730 -3.644 -1.028 1.00 0.00 C ATOM 407 O TYR A 28 -7.755 -3.758 -0.348 1.00 0.00 O ATOM 408 CB TYR A 28 -7.673 -4.929 -3.126 1.00 0.00 C ATOM 409 CG TYR A 28 -8.926 -5.592 -2.504 1.00 0.00 C ATOM 410 CD1 TYR A 28 -8.965 -6.973 -2.283 1.00 0.00 C ATOM 411 CD2 TYR A 28 -10.048 -4.818 -2.183 1.00 0.00 C ATOM 412 CE1 TYR A 28 -10.095 -7.567 -1.727 1.00 0.00 C ATOM 413 CE2 TYR A 28 -11.178 -5.412 -1.627 1.00 0.00 C ATOM 414 CZ TYR A 28 -11.201 -6.786 -1.398 1.00 0.00 C ATOM 415 OH TYR A 28 -12.314 -7.371 -0.852 1.00 0.00 O ATOM 0 H TYR A 28 -6.205 -6.056 -0.860 1.00 0.00 H new ATOM 0 HA TYR A 28 -5.796 -3.972 -2.917 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -8.008 -4.014 -3.615 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -7.317 -5.597 -3.910 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.113 -7.582 -2.545 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -10.037 -3.754 -2.368 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -10.114 -8.632 -1.551 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -12.036 -4.808 -1.373 1.00 0.00 H new ATOM 0 HH TYR A 28 -12.993 -6.686 -0.681 1.00 0.00 H new ATOM 425 N GLY A 29 -5.778 -2.750 -0.747 1.00 0.00 N ATOM 426 CA GLY A 29 -5.883 -1.727 0.300 1.00 0.00 C ATOM 427 C GLY A 29 -5.410 -0.387 -0.248 1.00 0.00 C ATOM 428 O GLY A 29 -5.877 0.056 -1.300 1.00 0.00 O ATOM 0 H GLY A 29 -4.892 -2.716 -1.252 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -6.915 -1.648 0.643 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.281 -2.012 1.163 1.00 0.00 H new ATOM 432 N ASN A 30 -4.532 0.274 0.513 1.00 0.00 N ATOM 433 CA ASN A 30 -3.898 1.548 0.085 1.00 0.00 C ATOM 434 C ASN A 30 -2.807 2.074 1.052 1.00 0.00 C ATOM 435 O ASN A 30 -2.874 1.978 2.275 1.00 0.00 O ATOM 436 CB ASN A 30 -4.913 2.700 -0.222 1.00 0.00 C ATOM 437 CG ASN A 30 -6.114 2.906 0.726 1.00 0.00 C ATOM 438 OD1 ASN A 30 -5.994 3.464 1.818 1.00 0.00 O ATOM 439 ND2 ASN A 30 -7.279 2.435 0.305 1.00 0.00 N ATOM 0 H ASN A 30 -4.236 -0.046 1.435 1.00 0.00 H new ATOM 0 HA ASN A 30 -3.414 1.264 -0.849 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -4.352 3.634 -0.252 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -5.308 2.533 -1.224 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -8.109 2.530 0.890 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -7.346 1.978 -0.604 1.00 0.00 H new ATOM 446 N CYS A 31 -1.818 2.727 0.431 1.00 0.00 N ATOM 447 CA CYS A 31 -0.705 3.422 1.107 1.00 0.00 C ATOM 448 C CYS A 31 -1.141 4.558 2.056 1.00 0.00 C ATOM 449 O CYS A 31 -1.918 5.448 1.695 1.00 0.00 O ATOM 450 CB CYS A 31 0.185 4.018 0.022 1.00 0.00 C ATOM 451 SG CYS A 31 0.814 2.721 -1.013 1.00 0.00 S ATOM 0 H CYS A 31 -1.764 2.791 -0.586 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.197 2.686 1.729 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.382 4.731 -0.576 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.010 4.567 0.476 1.00 0.00 H new ATOM 456 N SER A 32 -0.614 4.485 3.281 1.00 0.00 N ATOM 457 CA SER A 32 -0.802 5.524 4.300 1.00 0.00 C ATOM 458 C SER A 32 0.424 5.454 5.232 1.00 0.00 C ATOM 459 O SER A 32 0.508 4.709 6.210 1.00 0.00 O ATOM 460 CB SER A 32 -2.145 5.392 5.025 1.00 0.00 C ATOM 461 OG SER A 32 -2.359 6.479 5.917 1.00 0.00 O ATOM 462 OXT SER A 32 1.425 6.299 4.830 1.00 0.00 O ATOM 0 H SER A 32 -0.043 3.701 3.596 1.00 0.00 H new ATOM 0 HA SER A 32 -0.857 6.514 3.848 1.00 0.00 H new ATOM 0 HB2 SER A 32 -2.953 5.354 4.294 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.171 4.454 5.579 1.00 0.00 H new ATOM 0 HG SER A 32 -3.103 7.028 5.592 1.00 0.00 H new TER 469 SER A 32