USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=9 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+ -138:sc= 0.29 (180deg=0.0219) 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=-0.089) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl 170:sc= 0 (180deg=-0.064) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0166 USER MOD Single : A 24 THR OG1 : rot -53:sc= 0.00516 USER MOD Single : A 25 SER OG : rot 68:sc= -0.772 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 112:sc= 0.553 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 7.574 1.631 -5.712 1.00 0.00 N ATOM 2 CA CYS A 1 6.559 1.834 -4.652 1.00 0.00 C ATOM 3 C CYS A 1 5.367 2.696 -5.141 1.00 0.00 C ATOM 4 O CYS A 1 5.164 2.957 -6.333 1.00 0.00 O ATOM 5 CB CYS A 1 7.248 2.359 -3.387 1.00 0.00 C ATOM 6 SG CYS A 1 8.127 3.899 -3.683 1.00 0.00 S ATOM 0 H1 CYS A 1 7.901 0.644 -5.695 1.00 0.00 H new ATOM 0 H2 CYS A 1 7.154 1.841 -6.640 1.00 0.00 H new ATOM 0 H3 CYS A 1 8.381 2.266 -5.546 1.00 0.00 H new ATOM 0 HA CYS A 1 6.101 0.879 -4.394 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.503 2.512 -2.606 1.00 0.00 H new ATOM 0 HB3 CYS A 1 7.947 1.609 -3.018 1.00 0.00 H new ATOM 13 N ILE A 2 4.543 3.067 -4.149 1.00 0.00 N ATOM 14 CA ILE A 2 3.243 3.747 -4.356 1.00 0.00 C ATOM 15 C ILE A 2 3.160 5.140 -3.629 1.00 0.00 C ATOM 16 O ILE A 2 3.625 5.236 -2.490 1.00 0.00 O ATOM 17 CB ILE A 2 2.128 2.752 -3.916 1.00 0.00 C ATOM 18 CG1 ILE A 2 2.120 1.383 -4.671 1.00 0.00 C ATOM 19 CG2 ILE A 2 0.689 3.325 -4.006 1.00 0.00 C ATOM 20 CD1 ILE A 2 1.423 0.305 -3.853 1.00 0.00 C ATOM 0 H ILE A 2 4.758 2.904 -3.165 1.00 0.00 H new ATOM 0 HA ILE A 2 3.113 4.000 -5.408 1.00 0.00 H new ATOM 0 HB ILE A 2 2.402 2.585 -2.874 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.616 1.497 -5.631 1.00 0.00 H new ATOM 0 HG13 ILE A 2 3.144 1.076 -4.883 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -0.025 2.568 -3.682 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.606 4.201 -3.363 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.474 3.609 -5.036 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.434 -0.635 -4.405 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.944 0.175 -2.904 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.392 0.602 -3.663 1.00 0.00 H new ATOM 32 N PRO A 3 2.504 6.206 -4.190 1.00 0.00 N ATOM 33 CA PRO A 3 2.309 7.509 -3.491 1.00 0.00 C ATOM 34 C PRO A 3 1.199 7.509 -2.381 1.00 0.00 C ATOM 35 O PRO A 3 0.543 6.493 -2.133 1.00 0.00 O ATOM 36 CB PRO A 3 2.024 8.442 -4.688 1.00 0.00 C ATOM 37 CG PRO A 3 1.318 7.579 -5.734 1.00 0.00 C ATOM 38 CD PRO A 3 1.912 6.184 -5.546 1.00 0.00 C ATOM 0 HA PRO A 3 3.165 7.812 -2.887 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.398 9.282 -4.388 1.00 0.00 H new ATOM 0 HB3 PRO A 3 2.949 8.860 -5.086 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.239 7.574 -5.581 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.496 7.953 -6.742 1.00 0.00 H new ATOM 0 HD2 PRO A 3 1.146 5.413 -5.631 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.666 5.969 -6.304 1.00 0.00 H new ATOM 46 N LYS A 4 1.006 8.660 -1.701 1.00 0.00 N ATOM 47 CA LYS A 4 0.069 8.789 -0.546 1.00 0.00 C ATOM 48 C LYS A 4 -1.415 8.735 -0.995 1.00 0.00 C ATOM 49 O LYS A 4 -1.860 9.453 -1.894 1.00 0.00 O ATOM 50 CB LYS A 4 0.409 10.058 0.274 1.00 0.00 C ATOM 51 CG LYS A 4 -0.081 10.008 1.734 1.00 0.00 C ATOM 52 CD LYS A 4 0.650 9.201 2.805 1.00 0.00 C ATOM 53 CE LYS A 4 -0.013 9.231 4.200 1.00 0.00 C ATOM 54 NZ LYS A 4 -0.003 10.562 4.840 1.00 0.00 N ATOM 0 H LYS A 4 1.490 9.528 -1.931 1.00 0.00 H new ATOM 0 HA LYS A 4 0.204 7.930 0.111 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.489 10.204 0.268 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.032 10.925 -0.217 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.120 11.038 2.088 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -1.107 9.641 1.709 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.722 8.165 2.474 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.669 9.579 2.893 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.044 8.891 4.108 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.500 8.522 4.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.464 10.503 5.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.979 10.882 4.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.517 11.239 4.241 1.00 0.00 H new ATOM 68 N TRP A 5 -2.140 7.822 -0.324 1.00 0.00 N ATOM 69 CA TRP A 5 -3.561 7.463 -0.597 1.00 0.00 C ATOM 70 C TRP A 5 -3.760 6.924 -2.048 1.00 0.00 C ATOM 71 O TRP A 5 -4.448 7.507 -2.894 1.00 0.00 O ATOM 72 CB TRP A 5 -4.574 8.596 -0.282 1.00 0.00 C ATOM 73 CG TRP A 5 -4.605 8.978 1.196 1.00 0.00 C ATOM 74 CD1 TRP A 5 -3.635 9.827 1.715 1.00 0.00 C ATOM 75 CD2 TRP A 5 -5.167 8.333 2.281 1.00 0.00 C ATOM 76 NE1 TRP A 5 -3.565 9.770 3.115 1.00 0.00 N ATOM 77 CE2 TRP A 5 -4.523 8.822 3.450 1.00 0.00 C ATOM 78 CE3 TRP A 5 -6.039 7.217 2.355 1.00 0.00 C ATOM 79 CZ2 TRP A 5 -4.760 8.200 4.699 1.00 0.00 C ATOM 80 CZ3 TRP A 5 -6.274 6.637 3.602 1.00 0.00 C ATOM 81 CH2 TRP A 5 -5.646 7.122 4.757 1.00 0.00 C ATOM 0 H TRP A 5 -1.747 7.290 0.452 1.00 0.00 H new ATOM 0 HA TRP A 5 -3.784 6.658 0.103 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -4.321 9.476 -0.873 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -5.571 8.280 -0.591 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -3.005 10.460 1.108 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -2.955 10.299 3.739 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -6.511 6.825 1.466 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -4.264 8.553 5.591 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -6.952 5.800 3.678 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -5.851 6.654 5.709 1.00 0.00 H new ATOM 92 N ASN A 6 -3.091 5.797 -2.311 1.00 0.00 N ATOM 93 CA ASN A 6 -3.090 5.111 -3.616 1.00 0.00 C ATOM 94 C ASN A 6 -2.940 3.613 -3.295 1.00 0.00 C ATOM 95 O ASN A 6 -2.178 3.177 -2.427 1.00 0.00 O ATOM 96 CB ASN A 6 -2.016 5.712 -4.559 1.00 0.00 C ATOM 97 CG ASN A 6 -2.041 5.209 -6.017 1.00 0.00 C ATOM 98 OD1 ASN A 6 -1.796 4.039 -6.306 1.00 0.00 O ATOM 99 ND2 ASN A 6 -2.312 6.087 -6.966 1.00 0.00 N ATOM 0 H ASN A 6 -2.521 5.322 -1.610 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.011 5.251 -4.182 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -2.133 6.796 -4.567 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -1.033 5.501 -4.139 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -2.319 5.796 -7.943 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -2.515 7.056 -6.721 1.00 0.00 H new ATOM 106 N ARG A 7 -3.700 2.837 -4.064 1.00 0.00 N ATOM 107 CA ARG A 7 -3.862 1.392 -3.858 1.00 0.00 C ATOM 108 C ARG A 7 -2.563 0.532 -3.877 1.00 0.00 C ATOM 109 O ARG A 7 -1.691 0.702 -4.731 1.00 0.00 O ATOM 110 CB ARG A 7 -4.922 0.908 -4.877 1.00 0.00 C ATOM 111 CG ARG A 7 -5.293 -0.556 -4.628 1.00 0.00 C ATOM 112 CD ARG A 7 -6.488 -1.062 -5.457 1.00 0.00 C ATOM 113 NE ARG A 7 -6.652 -2.534 -5.337 1.00 0.00 N ATOM 114 CZ ARG A 7 -6.132 -3.440 -6.193 1.00 0.00 C ATOM 115 NH1 ARG A 7 -5.403 -3.124 -7.261 1.00 0.00 N ATOM 116 NH2 ARG A 7 -6.358 -4.718 -5.960 1.00 0.00 N ATOM 0 H ARG A 7 -4.229 3.195 -4.859 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.191 1.241 -2.830 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.814 1.531 -4.803 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.537 1.022 -5.890 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.426 -1.179 -4.846 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.520 -0.685 -3.570 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.399 -0.565 -5.124 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.344 -0.795 -6.504 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.197 -2.886 -4.550 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.207 -2.146 -7.474 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.040 -3.860 -7.867 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.912 -4.999 -5.151 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.978 -5.426 -6.589 1.00 0.00 H new ATOM 130 N CYS A 8 -2.545 -0.421 -2.923 1.00 0.00 N ATOM 131 CA CYS A 8 -1.464 -1.395 -2.716 1.00 0.00 C ATOM 132 C CYS A 8 -2.028 -2.846 -2.589 1.00 0.00 C ATOM 133 O CYS A 8 -3.234 -3.076 -2.429 1.00 0.00 O ATOM 134 CB CYS A 8 -0.682 -0.921 -1.464 1.00 0.00 C ATOM 135 SG CYS A 8 0.632 -2.074 -1.068 1.00 0.00 S ATOM 0 H CYS A 8 -3.309 -0.534 -2.256 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.788 -1.440 -3.570 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.263 0.069 -1.644 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.362 -0.831 -0.617 1.00 0.00 H new ATOM 140 N GLY A 9 -1.119 -3.832 -2.667 1.00 0.00 N ATOM 141 CA GLY A 9 -1.452 -5.242 -2.456 1.00 0.00 C ATOM 142 C GLY A 9 -0.184 -6.125 -2.423 1.00 0.00 C ATOM 143 O GLY A 9 0.275 -6.460 -3.514 1.00 0.00 O ATOM 0 H GLY A 9 -0.134 -3.669 -2.878 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.997 -5.352 -1.519 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.114 -5.584 -3.252 1.00 0.00 H new ATOM 147 N PRO A 10 0.407 -6.551 -1.266 1.00 0.00 N ATOM 148 CA PRO A 10 1.559 -7.502 -1.241 1.00 0.00 C ATOM 149 C PRO A 10 1.314 -8.949 -1.711 1.00 0.00 C ATOM 150 O PRO A 10 2.182 -9.539 -2.361 1.00 0.00 O ATOM 151 CB PRO A 10 2.019 -7.487 0.228 1.00 0.00 C ATOM 152 CG PRO A 10 0.870 -6.874 1.032 1.00 0.00 C ATOM 153 CD PRO A 10 0.125 -5.969 0.056 1.00 0.00 C ATOM 0 HA PRO A 10 2.291 -7.163 -1.974 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.242 -8.496 0.576 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.931 -6.901 0.344 1.00 0.00 H new ATOM 0 HG2 PRO A 10 0.213 -7.648 1.429 1.00 0.00 H new ATOM 0 HG3 PRO A 10 1.246 -6.307 1.884 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -0.945 -5.954 0.264 1.00 0.00 H new ATOM 0 HD3 PRO A 10 0.476 -4.939 0.121 1.00 0.00 H new ATOM 161 N LYS A 11 0.170 -9.539 -1.343 1.00 0.00 N ATOM 162 CA LYS A 11 -0.246 -10.850 -1.874 1.00 0.00 C ATOM 163 C LYS A 11 -0.554 -10.813 -3.423 1.00 0.00 C ATOM 164 O LYS A 11 -0.582 -11.866 -4.064 1.00 0.00 O ATOM 165 CB LYS A 11 -1.477 -11.320 -1.073 1.00 0.00 C ATOM 166 CG LYS A 11 -1.312 -11.621 0.430 1.00 0.00 C ATOM 167 CD LYS A 11 -0.374 -12.806 0.746 1.00 0.00 C ATOM 168 CE LYS A 11 -0.101 -12.935 2.250 1.00 0.00 C ATOM 169 NZ LYS A 11 0.735 -14.110 2.555 1.00 0.00 N ATOM 0 H LYS A 11 -0.488 -9.131 -0.678 1.00 0.00 H new ATOM 0 HA LYS A 11 0.578 -11.554 -1.757 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.248 -10.557 -1.174 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.857 -12.223 -1.551 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.930 -10.729 0.927 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.294 -11.827 0.856 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.820 -13.730 0.378 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.569 -12.674 0.216 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.395 -12.033 2.608 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.047 -13.013 2.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.898 -14.163 3.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.250 -14.973 2.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.648 -14.024 2.064 1.00 0.00 H new ATOM 183 N MET A 12 -0.771 -9.601 -3.995 1.00 0.00 N ATOM 184 CA MET A 12 -0.951 -9.341 -5.425 1.00 0.00 C ATOM 185 C MET A 12 0.408 -9.086 -6.158 1.00 0.00 C ATOM 186 O MET A 12 0.663 -9.734 -7.176 1.00 0.00 O ATOM 187 CB MET A 12 -1.968 -8.173 -5.548 1.00 0.00 C ATOM 188 CG MET A 12 -2.421 -7.838 -6.977 1.00 0.00 C ATOM 189 SD MET A 12 -3.435 -6.341 -6.967 1.00 0.00 S ATOM 190 CE MET A 12 -2.187 -5.039 -6.824 1.00 0.00 C ATOM 0 H MET A 12 -0.826 -8.749 -3.437 1.00 0.00 H new ATOM 0 HA MET A 12 -1.351 -10.217 -5.935 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.849 -8.417 -4.954 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.524 -7.280 -5.108 1.00 0.00 H new ATOM 0 HG2 MET A 12 -1.552 -7.695 -7.619 1.00 0.00 H new ATOM 0 HG3 MET A 12 -2.990 -8.670 -7.392 1.00 0.00 H new ATOM 0 HE1 MET A 12 -2.655 -4.068 -6.984 1.00 0.00 H new ATOM 0 HE2 MET A 12 -1.743 -5.068 -5.829 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.410 -5.196 -7.572 1.00 0.00 H new ATOM 200 N ASP A 13 1.241 -8.133 -5.675 1.00 0.00 N ATOM 201 CA ASP A 13 2.508 -7.718 -6.340 1.00 0.00 C ATOM 202 C ASP A 13 3.781 -7.457 -5.491 1.00 0.00 C ATOM 203 O ASP A 13 4.787 -6.987 -6.032 1.00 0.00 O ATOM 204 CB ASP A 13 2.153 -6.527 -7.270 1.00 0.00 C ATOM 205 CG ASP A 13 3.042 -6.374 -8.515 1.00 0.00 C ATOM 206 OD1 ASP A 13 2.956 -7.109 -9.499 1.00 0.00 O ATOM 207 OD2 ASP A 13 3.930 -5.335 -8.401 1.00 0.00 O ATOM 0 H ASP A 13 1.056 -7.626 -4.810 1.00 0.00 H new ATOM 0 HA ASP A 13 2.857 -8.603 -6.871 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.118 -6.638 -7.595 1.00 0.00 H new ATOM 0 HB3 ASP A 13 2.208 -5.606 -6.690 1.00 0.00 H new ATOM 213 N GLY A 14 3.780 -7.853 -4.213 1.00 0.00 N ATOM 214 CA GLY A 14 4.904 -7.660 -3.252 1.00 0.00 C ATOM 215 C GLY A 14 5.655 -6.324 -3.302 1.00 0.00 C ATOM 216 O GLY A 14 6.889 -6.293 -3.307 1.00 0.00 O ATOM 0 H GLY A 14 2.982 -8.331 -3.794 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.510 -7.787 -2.244 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.627 -8.459 -3.415 1.00 0.00 H new ATOM 220 N VAL A 15 4.857 -5.250 -3.327 1.00 0.00 N ATOM 221 CA VAL A 15 5.355 -3.890 -3.543 1.00 0.00 C ATOM 222 C VAL A 15 4.816 -2.910 -2.456 1.00 0.00 C ATOM 223 O VAL A 15 3.819 -2.225 -2.710 1.00 0.00 O ATOM 224 CB VAL A 15 5.051 -3.561 -5.052 1.00 0.00 C ATOM 225 CG1 VAL A 15 3.545 -3.469 -5.422 1.00 0.00 C ATOM 226 CG2 VAL A 15 5.771 -2.280 -5.501 1.00 0.00 C ATOM 0 H VAL A 15 3.847 -5.302 -3.198 1.00 0.00 H new ATOM 0 HA VAL A 15 6.430 -3.778 -3.403 1.00 0.00 H new ATOM 0 HB VAL A 15 5.439 -4.424 -5.593 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.444 -3.239 -6.483 1.00 0.00 H new ATOM 0 HG12 VAL A 15 3.059 -4.422 -5.210 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.073 -2.682 -4.833 1.00 0.00 H new ATOM 0 HG21 VAL A 15 5.540 -2.081 -6.548 1.00 0.00 H new ATOM 0 HG22 VAL A 15 5.437 -1.442 -4.890 1.00 0.00 H new ATOM 0 HG23 VAL A 15 6.847 -2.408 -5.385 1.00 0.00 H new ATOM 236 N PRO A 16 5.464 -2.761 -1.260 1.00 0.00 N ATOM 237 CA PRO A 16 5.062 -1.746 -0.257 1.00 0.00 C ATOM 238 C PRO A 16 5.107 -0.271 -0.738 1.00 0.00 C ATOM 239 O PRO A 16 5.567 0.050 -1.839 1.00 0.00 O ATOM 240 CB PRO A 16 6.042 -1.999 0.903 1.00 0.00 C ATOM 241 CG PRO A 16 6.301 -3.491 0.829 1.00 0.00 C ATOM 242 CD PRO A 16 6.346 -3.795 -0.671 1.00 0.00 C ATOM 0 HA PRO A 16 4.010 -1.860 0.005 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.961 -1.426 0.784 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.610 -1.714 1.862 1.00 0.00 H new ATOM 0 HG2 PRO A 16 7.239 -3.756 1.317 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.513 -4.056 1.326 1.00 0.00 H new ATOM 0 HD2 PRO A 16 7.361 -3.728 -1.064 1.00 0.00 H new ATOM 0 HD3 PRO A 16 5.986 -4.801 -0.888 1.00 0.00 H new ATOM 250 N CYS A 17 4.611 0.619 0.124 1.00 0.00 N ATOM 251 CA CYS A 17 4.460 2.045 -0.198 1.00 0.00 C ATOM 252 C CYS A 17 5.789 2.830 -0.039 1.00 0.00 C ATOM 253 O CYS A 17 6.793 2.377 0.523 1.00 0.00 O ATOM 254 CB CYS A 17 3.319 2.547 0.635 1.00 0.00 C ATOM 255 SG CYS A 17 1.846 1.623 0.204 1.00 0.00 S ATOM 0 H CYS A 17 4.302 0.375 1.065 1.00 0.00 H new ATOM 0 HA CYS A 17 4.222 2.200 -1.250 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.544 2.428 1.695 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.163 3.611 0.460 1.00 0.00 H new ATOM 260 N CYS A 18 5.735 4.030 -0.615 1.00 0.00 N ATOM 261 CA CYS A 18 6.917 4.923 -0.745 1.00 0.00 C ATOM 262 C CYS A 18 7.317 5.631 0.563 1.00 0.00 C ATOM 263 O CYS A 18 6.578 6.508 0.998 1.00 0.00 O ATOM 264 CB CYS A 18 6.767 6.011 -1.840 1.00 0.00 C ATOM 265 SG CYS A 18 6.776 5.357 -3.517 1.00 0.00 S ATOM 0 H CYS A 18 4.880 4.422 -1.008 1.00 0.00 H new ATOM 0 HA CYS A 18 7.703 4.225 -1.032 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.836 6.553 -1.676 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.578 6.732 -1.736 1.00 0.00 H new ATOM 270 N GLU A 19 8.511 5.345 1.126 1.00 0.00 N ATOM 271 CA GLU A 19 9.018 5.992 2.382 1.00 0.00 C ATOM 272 C GLU A 19 8.827 7.548 2.398 1.00 0.00 C ATOM 273 O GLU A 19 9.201 8.176 1.399 1.00 0.00 O ATOM 274 CB GLU A 19 10.498 5.607 2.647 1.00 0.00 C ATOM 275 CG GLU A 19 10.642 4.215 3.297 1.00 0.00 C ATOM 276 CD GLU A 19 12.094 3.744 3.390 1.00 0.00 C ATOM 277 OE1 GLU A 19 12.631 3.035 2.541 1.00 0.00 O ATOM 278 OE2 GLU A 19 12.717 4.201 4.524 1.00 0.00 O ATOM 0 H GLU A 19 9.158 4.662 0.733 1.00 0.00 H new ATOM 0 HA GLU A 19 8.405 5.603 3.195 1.00 0.00 H new ATOM 0 HB2 GLU A 19 11.048 5.623 1.706 1.00 0.00 H new ATOM 0 HB3 GLU A 19 10.954 6.355 3.295 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.210 4.241 4.297 1.00 0.00 H new ATOM 0 HG3 GLU A 19 10.067 3.490 2.720 1.00 0.00 H new ATOM 286 N PRO A 20 8.241 8.206 3.440 1.00 0.00 N ATOM 287 CA PRO A 20 7.833 7.589 4.747 1.00 0.00 C ATOM 288 C PRO A 20 6.548 6.693 4.872 1.00 0.00 C ATOM 289 O PRO A 20 6.183 6.302 5.985 1.00 0.00 O ATOM 290 CB PRO A 20 7.615 8.892 5.555 1.00 0.00 C ATOM 291 CG PRO A 20 6.946 9.841 4.552 1.00 0.00 C ATOM 292 CD PRO A 20 7.725 9.582 3.269 1.00 0.00 C ATOM 0 HA PRO A 20 8.578 6.849 5.039 1.00 0.00 H new ATOM 0 HB2 PRO A 20 6.982 8.721 6.426 1.00 0.00 H new ATOM 0 HB3 PRO A 20 8.558 9.298 5.921 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.885 9.620 4.432 1.00 0.00 H new ATOM 0 HG3 PRO A 20 7.022 10.882 4.868 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.086 9.663 2.390 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.535 10.300 3.141 1.00 0.00 H new ATOM 300 N TYR A 21 5.892 6.358 3.755 1.00 0.00 N ATOM 301 CA TYR A 21 4.599 5.650 3.709 1.00 0.00 C ATOM 302 C TYR A 21 4.718 4.136 3.974 1.00 0.00 C ATOM 303 O TYR A 21 5.810 3.560 4.060 1.00 0.00 O ATOM 304 CB TYR A 21 3.895 5.928 2.334 1.00 0.00 C ATOM 305 CG TYR A 21 3.845 7.355 1.749 1.00 0.00 C ATOM 306 CD1 TYR A 21 3.956 8.475 2.576 1.00 0.00 C ATOM 307 CD2 TYR A 21 3.827 7.525 0.363 1.00 0.00 C ATOM 308 CE1 TYR A 21 4.056 9.754 2.032 1.00 0.00 C ATOM 309 CE2 TYR A 21 3.929 8.807 -0.179 1.00 0.00 C ATOM 310 CZ TYR A 21 4.068 9.915 0.652 1.00 0.00 C ATOM 311 OH TYR A 21 4.192 11.168 0.109 1.00 0.00 O ATOM 0 H TYR A 21 6.254 6.577 2.827 1.00 0.00 H new ATOM 0 HA TYR A 21 3.988 6.043 4.522 1.00 0.00 H new ATOM 0 HB2 TYR A 21 4.379 5.294 1.592 1.00 0.00 H new ATOM 0 HB3 TYR A 21 2.865 5.582 2.425 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.964 8.348 3.649 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.734 6.668 -0.287 1.00 0.00 H new ATOM 0 HE1 TYR A 21 4.124 10.616 2.680 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.900 8.940 -1.250 1.00 0.00 H new ATOM 0 HH TYR A 21 4.184 11.103 -0.869 1.00 0.00 H new ATOM 321 N THR A 22 3.538 3.512 4.093 1.00 0.00 N ATOM 322 CA THR A 22 3.448 2.051 4.236 1.00 0.00 C ATOM 323 C THR A 22 2.021 1.605 3.815 1.00 0.00 C ATOM 324 O THR A 22 0.977 2.095 4.255 1.00 0.00 O ATOM 325 CB THR A 22 3.757 1.480 5.645 1.00 0.00 C ATOM 326 OG1 THR A 22 4.669 2.272 6.404 1.00 0.00 O ATOM 327 CG2 THR A 22 4.291 0.037 5.641 1.00 0.00 C ATOM 0 H THR A 22 2.638 3.992 4.093 1.00 0.00 H new ATOM 0 HA THR A 22 4.231 1.649 3.594 1.00 0.00 H new ATOM 0 HB THR A 22 2.775 1.498 6.118 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.816 1.854 7.278 1.00 0.00 H new ATOM 0 HG21 THR A 22 4.481 -0.284 6.665 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.553 -0.623 5.185 1.00 0.00 H new ATOM 0 HG23 THR A 22 5.218 -0.006 5.070 1.00 0.00 H new ATOM 335 N CYS A 23 2.089 0.544 3.034 1.00 0.00 N ATOM 336 CA CYS A 23 0.949 -0.221 2.514 1.00 0.00 C ATOM 337 C CYS A 23 0.062 -0.873 3.596 1.00 0.00 C ATOM 338 O CYS A 23 0.479 -1.839 4.247 1.00 0.00 O ATOM 339 CB CYS A 23 1.655 -1.304 1.660 1.00 0.00 C ATOM 340 SG CYS A 23 0.511 -2.427 0.879 1.00 0.00 S ATOM 0 H CYS A 23 2.983 0.165 2.723 1.00 0.00 H new ATOM 0 HA CYS A 23 0.248 0.419 1.977 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.260 -0.818 0.894 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.338 -1.871 2.293 1.00 0.00 H new ATOM 345 N THR A 24 -1.168 -0.342 3.765 1.00 0.00 N ATOM 346 CA THR A 24 -2.167 -0.963 4.680 1.00 0.00 C ATOM 347 C THR A 24 -3.102 -1.986 3.927 1.00 0.00 C ATOM 348 O THR A 24 -4.324 -1.999 4.107 1.00 0.00 O ATOM 349 CB THR A 24 -2.899 0.155 5.498 1.00 0.00 C ATOM 350 OG1 THR A 24 -3.505 -0.472 6.624 1.00 0.00 O ATOM 351 CG2 THR A 24 -3.998 1.008 4.826 1.00 0.00 C ATOM 0 H THR A 24 -1.495 0.500 3.292 1.00 0.00 H new ATOM 0 HA THR A 24 -1.662 -1.587 5.418 1.00 0.00 H new ATOM 0 HB THR A 24 -2.102 0.871 5.696 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.063 -1.218 6.322 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.390 1.728 5.544 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.576 1.539 3.973 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.805 0.359 4.486 1.00 0.00 H new ATOM 359 N SER A 25 -2.486 -2.898 3.139 1.00 0.00 N ATOM 360 CA SER A 25 -3.183 -3.854 2.261 1.00 0.00 C ATOM 361 C SER A 25 -2.789 -5.342 2.535 1.00 0.00 C ATOM 362 O SER A 25 -1.903 -5.654 3.339 1.00 0.00 O ATOM 363 CB SER A 25 -2.804 -3.504 0.811 1.00 0.00 C ATOM 364 OG SER A 25 -2.929 -2.128 0.504 1.00 0.00 O ATOM 0 H SER A 25 -1.471 -2.988 3.098 1.00 0.00 H new ATOM 0 HA SER A 25 -4.253 -3.771 2.449 1.00 0.00 H new ATOM 0 HB2 SER A 25 -1.775 -3.815 0.629 1.00 0.00 H new ATOM 0 HB3 SER A 25 -3.435 -4.077 0.132 1.00 0.00 H new ATOM 0 HG SER A 25 -2.254 -1.619 1.000 1.00 0.00 H new ATOM 370 N ASP A 26 -3.463 -6.262 1.825 1.00 0.00 N ATOM 371 CA ASP A 26 -3.140 -7.713 1.798 1.00 0.00 C ATOM 372 C ASP A 26 -3.237 -7.964 0.271 1.00 0.00 C ATOM 373 O ASP A 26 -2.217 -8.138 -0.393 1.00 0.00 O ATOM 374 CB ASP A 26 -4.031 -8.599 2.691 1.00 0.00 C ATOM 375 CG ASP A 26 -3.762 -8.464 4.195 1.00 0.00 C ATOM 376 OD1 ASP A 26 -4.400 -7.715 4.932 1.00 0.00 O ATOM 377 OD2 ASP A 26 -2.728 -9.265 4.609 1.00 0.00 O ATOM 0 H ASP A 26 -4.264 -6.022 1.240 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.177 -7.982 2.233 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -5.075 -8.353 2.498 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.891 -9.641 2.402 1.00 0.00 H new ATOM 383 N TYR A 27 -4.457 -7.909 -0.278 1.00 0.00 N ATOM 384 CA TYR A 27 -4.742 -7.955 -1.712 1.00 0.00 C ATOM 385 C TYR A 27 -5.146 -6.571 -2.309 1.00 0.00 C ATOM 386 O TYR A 27 -4.712 -6.225 -3.412 1.00 0.00 O ATOM 387 CB TYR A 27 -5.836 -9.004 -1.956 1.00 0.00 C ATOM 388 CG TYR A 27 -5.321 -10.443 -2.157 1.00 0.00 C ATOM 389 CD1 TYR A 27 -4.758 -10.831 -3.378 1.00 0.00 C ATOM 390 CD2 TYR A 27 -5.375 -11.363 -1.104 1.00 0.00 C ATOM 391 CE1 TYR A 27 -4.259 -12.120 -3.543 1.00 0.00 C ATOM 392 CE2 TYR A 27 -4.881 -12.654 -1.272 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.330 -13.034 -2.494 1.00 0.00 C ATOM 394 OH TYR A 27 -3.828 -14.300 -2.656 1.00 0.00 O ATOM 0 H TYR A 27 -5.302 -7.828 0.288 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.824 -8.233 -2.230 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -6.524 -8.994 -1.110 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -6.409 -8.712 -2.836 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.710 -10.127 -4.196 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.802 -11.070 -0.156 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.817 -12.412 -4.484 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -4.925 -13.360 -0.456 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.956 -14.811 -1.829 1.00 0.00 H new ATOM 404 N TYR A 28 -6.024 -5.833 -1.606 1.00 0.00 N ATOM 405 CA TYR A 28 -6.634 -4.587 -2.022 1.00 0.00 C ATOM 406 C TYR A 28 -6.751 -3.702 -0.747 1.00 0.00 C ATOM 407 O TYR A 28 -7.558 -3.950 0.156 1.00 0.00 O ATOM 408 CB TYR A 28 -7.985 -4.923 -2.704 1.00 0.00 C ATOM 409 CG TYR A 28 -9.134 -5.621 -1.933 1.00 0.00 C ATOM 410 CD1 TYR A 28 -9.192 -7.018 -1.867 1.00 0.00 C ATOM 411 CD2 TYR A 28 -10.144 -4.867 -1.322 1.00 0.00 C ATOM 412 CE1 TYR A 28 -10.223 -7.650 -1.178 1.00 0.00 C ATOM 413 CE2 TYR A 28 -11.176 -5.500 -0.633 1.00 0.00 C ATOM 414 CZ TYR A 28 -11.215 -6.891 -0.560 1.00 0.00 C ATOM 415 OH TYR A 28 -12.231 -7.513 0.118 1.00 0.00 O ATOM 0 H TYR A 28 -6.336 -6.120 -0.678 1.00 0.00 H new ATOM 0 HA TYR A 28 -6.055 -4.027 -2.756 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -8.386 -3.986 -3.089 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -7.757 -5.550 -3.566 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.431 -7.610 -2.354 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -10.123 -3.789 -1.385 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -10.254 -8.728 -1.122 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -11.946 -4.913 -0.155 1.00 0.00 H new ATOM 0 HH TYR A 28 -12.837 -6.839 0.490 1.00 0.00 H new ATOM 425 N GLY A 29 -5.906 -2.676 -0.691 1.00 0.00 N ATOM 426 CA GLY A 29 -5.923 -1.660 0.368 1.00 0.00 C ATOM 427 C GLY A 29 -5.433 -0.335 -0.200 1.00 0.00 C ATOM 428 O GLY A 29 -5.871 0.096 -1.272 1.00 0.00 O ATOM 0 H GLY A 29 -5.178 -2.521 -1.388 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -6.932 -1.548 0.765 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.287 -1.971 1.197 1.00 0.00 H new ATOM 432 N ASN A 30 -4.565 0.335 0.564 1.00 0.00 N ATOM 433 CA ASN A 30 -3.907 1.584 0.110 1.00 0.00 C ATOM 434 C ASN A 30 -2.767 2.043 1.048 1.00 0.00 C ATOM 435 O ASN A 30 -2.727 1.771 2.245 1.00 0.00 O ATOM 436 CB ASN A 30 -4.907 2.762 -0.156 1.00 0.00 C ATOM 437 CG ASN A 30 -6.092 2.974 0.807 1.00 0.00 C ATOM 438 OD1 ASN A 30 -5.955 3.526 1.899 1.00 0.00 O ATOM 439 ND2 ASN A 30 -7.267 2.517 0.396 1.00 0.00 N ATOM 0 H ASN A 30 -4.295 0.040 1.503 1.00 0.00 H new ATOM 0 HA ASN A 30 -3.463 1.318 -0.849 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -4.329 3.686 -0.173 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -5.318 2.624 -1.156 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -8.090 2.618 0.990 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -7.348 2.064 -0.514 1.00 0.00 H new ATOM 446 N CYS A 31 -1.843 2.795 0.443 1.00 0.00 N ATOM 447 CA CYS A 31 -0.713 3.449 1.129 1.00 0.00 C ATOM 448 C CYS A 31 -1.130 4.570 2.102 1.00 0.00 C ATOM 449 O CYS A 31 -1.932 5.453 1.778 1.00 0.00 O ATOM 450 CB CYS A 31 0.184 4.052 0.055 1.00 0.00 C ATOM 451 SG CYS A 31 0.798 2.760 -0.997 1.00 0.00 S ATOM 0 H CYS A 31 -1.856 2.973 -0.561 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.213 2.690 1.731 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.374 4.780 -0.533 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.015 4.585 0.517 1.00 0.00 H new ATOM 456 N SER A 32 -0.542 4.501 3.299 1.00 0.00 N ATOM 457 CA SER A 32 -0.700 5.531 4.335 1.00 0.00 C ATOM 458 C SER A 32 0.559 5.472 5.229 1.00 0.00 C ATOM 459 O SER A 32 1.488 6.270 5.125 1.00 0.00 O ATOM 460 CB SER A 32 -2.025 5.392 5.095 1.00 0.00 C ATOM 461 OG SER A 32 -2.217 6.474 5.998 1.00 0.00 O ATOM 462 OXT SER A 32 0.544 4.429 6.124 1.00 0.00 O ATOM 0 H SER A 32 0.060 3.727 3.580 1.00 0.00 H new ATOM 0 HA SER A 32 -0.770 6.525 3.893 1.00 0.00 H new ATOM 0 HB2 SER A 32 -2.852 5.356 4.386 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.035 4.451 5.644 1.00 0.00 H new ATOM 0 HG SER A 32 -2.965 7.027 5.691 1.00 0.00 H new TER 469 SER A 32