USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=10 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+ -147:sc= 0.236 (180deg=0.00904) USER MOD Single : A 4 LYS NZ :NH3+ 170:sc= 0.605 (180deg=0.547) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=-0.046) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl -177:sc= 0 (180deg=-0.00789) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0106 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot -137:sc= -0.633 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 116:sc= 0.771 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 7.721 1.875 -5.711 1.00 0.00 N ATOM 2 CA CYS A 1 6.692 2.051 -4.662 1.00 0.00 C ATOM 3 C CYS A 1 5.452 2.831 -5.171 1.00 0.00 C ATOM 4 O CYS A 1 5.243 3.050 -6.370 1.00 0.00 O ATOM 5 CB CYS A 1 7.343 2.664 -3.416 1.00 0.00 C ATOM 6 SG CYS A 1 8.081 4.269 -3.742 1.00 0.00 S ATOM 0 H1 CYS A 1 8.208 0.967 -5.570 1.00 0.00 H new ATOM 0 H2 CYS A 1 7.268 1.883 -6.647 1.00 0.00 H new ATOM 0 H3 CYS A 1 8.411 2.651 -5.654 1.00 0.00 H new ATOM 0 HA CYS A 1 6.294 1.076 -4.383 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.593 2.765 -2.631 1.00 0.00 H new ATOM 0 HB3 CYS A 1 8.109 1.986 -3.039 1.00 0.00 H new ATOM 13 N ILE A 2 4.604 3.186 -4.192 1.00 0.00 N ATOM 14 CA ILE A 2 3.277 3.803 -4.429 1.00 0.00 C ATOM 15 C ILE A 2 3.111 5.213 -3.730 1.00 0.00 C ATOM 16 O ILE A 2 3.541 5.352 -2.580 1.00 0.00 O ATOM 17 CB ILE A 2 2.164 2.795 -4.009 1.00 0.00 C ATOM 18 CG1 ILE A 2 2.210 1.409 -4.729 1.00 0.00 C ATOM 19 CG2 ILE A 2 0.726 3.354 -4.171 1.00 0.00 C ATOM 20 CD1 ILE A 2 1.478 0.333 -3.934 1.00 0.00 C ATOM 0 H ILE A 2 4.817 3.054 -3.203 1.00 0.00 H new ATOM 0 HA ILE A 2 3.184 4.013 -5.494 1.00 0.00 H new ATOM 0 HB ILE A 2 2.396 2.644 -2.955 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.761 1.498 -5.718 1.00 0.00 H new ATOM 0 HG13 ILE A 2 3.248 1.110 -4.876 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.005 2.598 -3.860 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.609 4.243 -3.552 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.552 3.614 -5.215 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.533 -0.615 -4.469 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.943 0.225 -2.954 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.434 0.619 -3.810 1.00 0.00 H new ATOM 32 N PRO A 3 2.420 6.240 -4.334 1.00 0.00 N ATOM 33 CA PRO A 3 2.120 7.552 -3.674 1.00 0.00 C ATOM 34 C PRO A 3 1.210 7.510 -2.396 1.00 0.00 C ATOM 35 O PRO A 3 0.721 6.447 -2.007 1.00 0.00 O ATOM 36 CB PRO A 3 1.428 8.343 -4.814 1.00 0.00 C ATOM 37 CG PRO A 3 1.816 7.666 -6.122 1.00 0.00 C ATOM 38 CD PRO A 3 1.970 6.200 -5.741 1.00 0.00 C ATOM 0 HA PRO A 3 3.036 7.987 -3.273 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.346 8.340 -4.684 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.747 9.385 -4.809 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.050 7.802 -6.886 1.00 0.00 H new ATOM 0 HG3 PRO A 3 2.743 8.074 -6.524 1.00 0.00 H new ATOM 0 HD2 PRO A 3 1.029 5.660 -5.843 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.697 5.697 -6.378 1.00 0.00 H new ATOM 46 N LYS A 4 0.956 8.681 -1.769 1.00 0.00 N ATOM 47 CA LYS A 4 0.043 8.803 -0.594 1.00 0.00 C ATOM 48 C LYS A 4 -1.442 8.728 -1.036 1.00 0.00 C ATOM 49 O LYS A 4 -1.900 9.437 -1.938 1.00 0.00 O ATOM 50 CB LYS A 4 0.364 10.078 0.224 1.00 0.00 C ATOM 51 CG LYS A 4 -0.136 10.020 1.681 1.00 0.00 C ATOM 52 CD LYS A 4 0.635 9.264 2.754 1.00 0.00 C ATOM 53 CE LYS A 4 -0.020 9.388 4.146 1.00 0.00 C ATOM 54 NZ LYS A 4 0.891 8.958 5.219 1.00 0.00 N ATOM 0 H LYS A 4 1.372 9.567 -2.056 1.00 0.00 H new ATOM 0 HA LYS A 4 0.212 7.956 0.070 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.442 10.237 0.225 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.084 10.939 -0.271 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.232 11.050 2.025 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -1.141 9.598 1.655 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.699 8.211 2.478 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.655 9.644 2.800 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.319 10.422 4.316 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -0.927 8.785 4.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.485 9.212 6.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.023 7.928 5.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.810 9.430 5.104 1.00 0.00 H new ATOM 68 N TRP A 5 -2.158 7.812 -0.361 1.00 0.00 N ATOM 69 CA TRP A 5 -3.578 7.439 -0.626 1.00 0.00 C ATOM 70 C TRP A 5 -3.780 6.909 -2.080 1.00 0.00 C ATOM 71 O TRP A 5 -4.484 7.491 -2.913 1.00 0.00 O ATOM 72 CB TRP A 5 -4.601 8.561 -0.300 1.00 0.00 C ATOM 73 CG TRP A 5 -4.626 8.941 1.178 1.00 0.00 C ATOM 74 CD1 TRP A 5 -3.658 9.793 1.694 1.00 0.00 C ATOM 75 CD2 TRP A 5 -5.196 8.308 2.265 1.00 0.00 C ATOM 76 NE1 TRP A 5 -3.589 9.743 3.093 1.00 0.00 N ATOM 77 CE2 TRP A 5 -4.558 8.806 3.432 1.00 0.00 C ATOM 78 CE3 TRP A 5 -6.084 7.205 2.344 1.00 0.00 C ATOM 79 CZ2 TRP A 5 -4.819 8.210 4.689 1.00 0.00 C ATOM 80 CZ3 TRP A 5 -6.340 6.649 3.598 1.00 0.00 C ATOM 81 CH2 TRP A 5 -5.720 7.144 4.753 1.00 0.00 C ATOM 0 H TRP A 5 -1.758 7.285 0.415 1.00 0.00 H new ATOM 0 HA TRP A 5 -3.788 6.628 0.071 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -4.362 9.445 -0.892 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -5.596 8.235 -0.602 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -3.028 10.424 1.085 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -2.974 10.269 3.714 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -6.550 6.805 1.456 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -4.331 8.572 5.582 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -7.029 5.821 3.680 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -5.942 6.694 5.709 1.00 0.00 H new ATOM 92 N ASN A 6 -3.090 5.799 -2.365 1.00 0.00 N ATOM 93 CA ASN A 6 -3.066 5.157 -3.691 1.00 0.00 C ATOM 94 C ASN A 6 -2.902 3.651 -3.424 1.00 0.00 C ATOM 95 O ASN A 6 -2.134 3.195 -2.573 1.00 0.00 O ATOM 96 CB ASN A 6 -1.987 5.807 -4.598 1.00 0.00 C ATOM 97 CG ASN A 6 -2.004 5.380 -6.079 1.00 0.00 C ATOM 98 OD1 ASN A 6 -1.739 4.229 -6.424 1.00 0.00 O ATOM 99 ND2 ASN A 6 -2.290 6.299 -6.986 1.00 0.00 N ATOM 0 H ASN A 6 -2.522 5.311 -1.672 1.00 0.00 H new ATOM 0 HA ASN A 6 -3.983 5.302 -4.262 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -2.105 6.890 -4.551 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -1.005 5.575 -4.185 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -2.292 6.055 -7.976 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -2.509 7.252 -6.695 1.00 0.00 H new ATOM 106 N ARG A 7 -3.658 2.895 -4.219 1.00 0.00 N ATOM 107 CA ARG A 7 -3.811 1.442 -4.062 1.00 0.00 C ATOM 108 C ARG A 7 -2.507 0.592 -4.033 1.00 0.00 C ATOM 109 O ARG A 7 -1.619 0.751 -4.873 1.00 0.00 O ATOM 110 CB ARG A 7 -4.798 0.951 -5.151 1.00 0.00 C ATOM 111 CG ARG A 7 -5.184 -0.513 -4.918 1.00 0.00 C ATOM 112 CD ARG A 7 -6.228 -1.073 -5.901 1.00 0.00 C ATOM 113 NE ARG A 7 -6.449 -2.532 -5.726 1.00 0.00 N ATOM 114 CZ ARG A 7 -5.676 -3.499 -6.267 1.00 0.00 C ATOM 115 NH1 ARG A 7 -4.566 -3.265 -6.966 1.00 0.00 N ATOM 116 NH2 ARG A 7 -6.038 -4.756 -6.093 1.00 0.00 N ATOM 0 H ARG A 7 -4.190 3.276 -5.002 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.199 1.282 -3.056 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.693 1.573 -5.143 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.343 1.059 -6.136 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.284 -1.125 -4.979 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.570 -0.615 -3.904 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.172 -0.547 -5.762 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.902 -0.878 -6.923 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.242 -2.825 -5.156 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.253 -2.307 -7.120 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.029 -4.044 -7.347 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.881 -4.975 -5.562 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.475 -5.508 -6.489 1.00 0.00 H new ATOM 130 N CYS A 8 -2.515 -0.355 -3.074 1.00 0.00 N ATOM 131 CA CYS A 8 -1.470 -1.371 -2.884 1.00 0.00 C ATOM 132 C CYS A 8 -2.111 -2.786 -2.730 1.00 0.00 C ATOM 133 O CYS A 8 -3.336 -2.958 -2.669 1.00 0.00 O ATOM 134 CB CYS A 8 -0.646 -0.927 -1.653 1.00 0.00 C ATOM 135 SG CYS A 8 0.830 -1.932 -1.481 1.00 0.00 S ATOM 0 H CYS A 8 -3.271 -0.433 -2.394 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.807 -1.452 -3.746 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.368 0.122 -1.755 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.255 -1.009 -0.753 1.00 0.00 H new ATOM 140 N GLY A 9 -1.256 -3.817 -2.666 1.00 0.00 N ATOM 141 CA GLY A 9 -1.688 -5.192 -2.413 1.00 0.00 C ATOM 142 C GLY A 9 -0.490 -6.154 -2.439 1.00 0.00 C ATOM 143 O GLY A 9 -0.310 -6.746 -3.499 1.00 0.00 O ATOM 0 H GLY A 9 -0.248 -3.718 -2.788 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.185 -5.249 -1.445 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.418 -5.493 -3.165 1.00 0.00 H new ATOM 147 N PRO A 10 0.333 -6.376 -1.374 1.00 0.00 N ATOM 148 CA PRO A 10 1.539 -7.253 -1.440 1.00 0.00 C ATOM 149 C PRO A 10 1.404 -8.737 -1.827 1.00 0.00 C ATOM 150 O PRO A 10 2.304 -9.284 -2.471 1.00 0.00 O ATOM 151 CB PRO A 10 2.129 -7.152 -0.021 1.00 0.00 C ATOM 152 CG PRO A 10 1.016 -6.587 0.864 1.00 0.00 C ATOM 153 CD PRO A 10 0.171 -5.722 -0.063 1.00 0.00 C ATOM 0 HA PRO A 10 2.138 -6.890 -2.275 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.453 -8.129 0.337 1.00 0.00 H new ATOM 0 HB3 PRO A 10 3.004 -6.502 -0.008 1.00 0.00 H new ATOM 0 HG2 PRO A 10 0.422 -7.386 1.308 1.00 0.00 H new ATOM 0 HG3 PRO A 10 1.426 -6.000 1.686 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -0.873 -5.698 0.249 1.00 0.00 H new ATOM 0 HD3 PRO A 10 0.522 -4.690 -0.082 1.00 0.00 H new ATOM 161 N LYS A 11 0.318 -9.393 -1.403 1.00 0.00 N ATOM 162 CA LYS A 11 0.002 -10.765 -1.839 1.00 0.00 C ATOM 163 C LYS A 11 -0.264 -10.883 -3.389 1.00 0.00 C ATOM 164 O LYS A 11 -0.173 -11.983 -3.940 1.00 0.00 O ATOM 165 CB LYS A 11 -1.215 -11.232 -1.016 1.00 0.00 C ATOM 166 CG LYS A 11 -1.043 -11.440 0.504 1.00 0.00 C ATOM 167 CD LYS A 11 -0.088 -12.589 0.889 1.00 0.00 C ATOM 168 CE LYS A 11 0.173 -12.636 2.400 1.00 0.00 C ATOM 169 NZ LYS A 11 1.031 -13.775 2.771 1.00 0.00 N ATOM 0 H LYS A 11 -0.362 -8.996 -0.755 1.00 0.00 H new ATOM 0 HA LYS A 11 0.865 -11.407 -1.661 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.013 -10.504 -1.162 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.561 -12.174 -1.442 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.673 -10.514 0.945 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.021 -11.635 0.944 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.514 -13.539 0.565 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.858 -12.467 0.361 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.646 -11.706 2.716 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.776 -12.708 2.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.185 -13.773 3.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.568 -14.664 2.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.946 -13.693 2.284 1.00 0.00 H new ATOM 183 N MET A 12 -0.577 -9.747 -4.062 1.00 0.00 N ATOM 184 CA MET A 12 -0.741 -9.616 -5.509 1.00 0.00 C ATOM 185 C MET A 12 0.577 -9.052 -6.145 1.00 0.00 C ATOM 186 O MET A 12 1.276 -9.780 -6.852 1.00 0.00 O ATOM 187 CB MET A 12 -2.026 -8.775 -5.753 1.00 0.00 C ATOM 188 CG MET A 12 -2.537 -8.807 -7.199 1.00 0.00 C ATOM 189 SD MET A 12 -3.907 -7.646 -7.420 1.00 0.00 S ATOM 190 CE MET A 12 -5.279 -8.479 -6.592 1.00 0.00 C ATOM 0 H MET A 12 -0.726 -8.863 -3.576 1.00 0.00 H new ATOM 0 HA MET A 12 -0.890 -10.571 -6.012 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.814 -9.138 -5.093 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.827 -7.740 -5.473 1.00 0.00 H new ATOM 0 HG2 MET A 12 -1.726 -8.554 -7.882 1.00 0.00 H new ATOM 0 HG3 MET A 12 -2.864 -9.815 -7.452 1.00 0.00 H new ATOM 0 HE1 MET A 12 -6.187 -7.887 -6.708 1.00 0.00 H new ATOM 0 HE2 MET A 12 -5.428 -9.463 -7.036 1.00 0.00 H new ATOM 0 HE3 MET A 12 -5.051 -8.590 -5.532 1.00 0.00 H new ATOM 200 N ASP A 13 0.901 -7.769 -5.872 1.00 0.00 N ATOM 201 CA ASP A 13 2.041 -7.018 -6.469 1.00 0.00 C ATOM 202 C ASP A 13 3.451 -6.998 -5.838 1.00 0.00 C ATOM 203 O ASP A 13 4.431 -6.649 -6.503 1.00 0.00 O ATOM 204 CB ASP A 13 1.479 -5.586 -6.736 1.00 0.00 C ATOM 205 CG ASP A 13 1.026 -4.720 -5.534 1.00 0.00 C ATOM 206 OD1 ASP A 13 1.626 -4.663 -4.459 1.00 0.00 O ATOM 207 OD2 ASP A 13 -0.124 -4.023 -5.804 1.00 0.00 O ATOM 0 H ASP A 13 0.365 -7.206 -5.212 1.00 0.00 H new ATOM 0 HA ASP A 13 2.332 -7.601 -7.343 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.245 -5.027 -7.274 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.627 -5.687 -7.408 1.00 0.00 H new ATOM 213 N GLY A 14 3.522 -7.404 -4.588 1.00 0.00 N ATOM 214 CA GLY A 14 4.741 -7.426 -3.750 1.00 0.00 C ATOM 215 C GLY A 14 5.667 -6.206 -3.749 1.00 0.00 C ATOM 216 O GLY A 14 6.893 -6.349 -3.779 1.00 0.00 O ATOM 0 H GLY A 14 2.702 -7.748 -4.088 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.429 -7.602 -2.721 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.334 -8.288 -4.055 1.00 0.00 H new ATOM 220 N VAL A 15 5.041 -5.024 -3.691 1.00 0.00 N ATOM 221 CA VAL A 15 5.733 -3.741 -3.816 1.00 0.00 C ATOM 222 C VAL A 15 5.151 -2.743 -2.765 1.00 0.00 C ATOM 223 O VAL A 15 4.264 -1.956 -3.112 1.00 0.00 O ATOM 224 CB VAL A 15 5.684 -3.356 -5.340 1.00 0.00 C ATOM 225 CG1 VAL A 15 4.285 -3.055 -5.930 1.00 0.00 C ATOM 226 CG2 VAL A 15 6.615 -2.171 -5.641 1.00 0.00 C ATOM 0 H VAL A 15 4.034 -4.933 -3.555 1.00 0.00 H new ATOM 0 HA VAL A 15 6.793 -3.749 -3.561 1.00 0.00 H new ATOM 0 HB VAL A 15 6.021 -4.267 -5.835 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.382 -2.803 -6.986 1.00 0.00 H new ATOM 0 HG12 VAL A 15 3.649 -3.934 -5.824 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.838 -2.216 -5.396 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.561 -1.926 -6.702 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.306 -1.307 -5.053 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.639 -2.438 -5.382 1.00 0.00 H new ATOM 236 N PRO A 16 5.642 -2.708 -1.486 1.00 0.00 N ATOM 237 CA PRO A 16 5.221 -1.710 -0.470 1.00 0.00 C ATOM 238 C PRO A 16 5.262 -0.213 -0.868 1.00 0.00 C ATOM 239 O PRO A 16 5.878 0.185 -1.862 1.00 0.00 O ATOM 240 CB PRO A 16 6.176 -2.005 0.697 1.00 0.00 C ATOM 241 CG PRO A 16 6.327 -3.514 0.636 1.00 0.00 C ATOM 242 CD PRO A 16 6.382 -3.831 -0.864 1.00 0.00 C ATOM 0 HA PRO A 16 4.157 -1.827 -0.263 1.00 0.00 H new ATOM 0 HB2 PRO A 16 7.133 -1.498 0.574 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.762 -1.678 1.651 1.00 0.00 H new ATOM 0 HG2 PRO A 16 7.232 -3.844 1.145 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.489 -4.017 1.118 1.00 0.00 H new ATOM 0 HD2 PRO A 16 7.409 -3.883 -1.225 1.00 0.00 H new ATOM 0 HD3 PRO A 16 5.916 -4.791 -1.088 1.00 0.00 H new ATOM 250 N CYS A 17 4.584 0.602 -0.052 1.00 0.00 N ATOM 251 CA CYS A 17 4.402 2.039 -0.315 1.00 0.00 C ATOM 252 C CYS A 17 5.709 2.856 -0.103 1.00 0.00 C ATOM 253 O CYS A 17 6.716 2.403 0.455 1.00 0.00 O ATOM 254 CB CYS A 17 3.236 2.490 0.523 1.00 0.00 C ATOM 255 SG CYS A 17 1.763 1.596 0.062 1.00 0.00 S ATOM 0 H CYS A 17 4.144 0.285 0.812 1.00 0.00 H new ATOM 0 HA CYS A 17 4.174 2.221 -1.365 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.453 2.328 1.579 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.077 3.560 0.391 1.00 0.00 H new ATOM 260 N CYS A 18 5.642 4.080 -0.628 1.00 0.00 N ATOM 261 CA CYS A 18 6.811 5.000 -0.703 1.00 0.00 C ATOM 262 C CYS A 18 7.206 5.631 0.644 1.00 0.00 C ATOM 263 O CYS A 18 6.470 6.488 1.120 1.00 0.00 O ATOM 264 CB CYS A 18 6.643 6.152 -1.728 1.00 0.00 C ATOM 265 SG CYS A 18 6.631 5.605 -3.442 1.00 0.00 S ATOM 0 H CYS A 18 4.785 4.474 -1.016 1.00 0.00 H new ATOM 0 HA CYS A 18 7.606 4.332 -1.034 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.712 6.679 -1.518 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.453 6.868 -1.591 1.00 0.00 H new ATOM 270 N GLU A 19 8.395 5.303 1.196 1.00 0.00 N ATOM 271 CA GLU A 19 8.906 5.881 2.484 1.00 0.00 C ATOM 272 C GLU A 19 8.720 7.434 2.575 1.00 0.00 C ATOM 273 O GLU A 19 9.109 8.109 1.613 1.00 0.00 O ATOM 274 CB GLU A 19 10.383 5.476 2.729 1.00 0.00 C ATOM 275 CG GLU A 19 10.518 4.059 3.323 1.00 0.00 C ATOM 276 CD GLU A 19 11.967 3.577 3.402 1.00 0.00 C ATOM 277 OE1 GLU A 19 12.679 3.727 4.394 1.00 0.00 O ATOM 278 OE2 GLU A 19 12.373 2.962 2.244 1.00 0.00 O ATOM 0 H GLU A 19 9.035 4.632 0.771 1.00 0.00 H new ATOM 0 HA GLU A 19 8.295 5.453 3.279 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.930 5.525 1.788 1.00 0.00 H new ATOM 0 HB3 GLU A 19 10.846 6.195 3.405 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.083 4.047 4.322 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.942 3.361 2.716 1.00 0.00 H new ATOM 286 N PRO A 20 8.121 8.042 3.640 1.00 0.00 N ATOM 287 CA PRO A 20 7.693 7.364 4.910 1.00 0.00 C ATOM 288 C PRO A 20 6.418 6.450 4.980 1.00 0.00 C ATOM 289 O PRO A 20 6.053 5.994 6.069 1.00 0.00 O ATOM 290 CB PRO A 20 7.447 8.631 5.769 1.00 0.00 C ATOM 291 CG PRO A 20 6.787 9.614 4.793 1.00 0.00 C ATOM 292 CD PRO A 20 7.593 9.418 3.518 1.00 0.00 C ATOM 0 HA PRO A 20 8.439 6.617 5.179 1.00 0.00 H new ATOM 0 HB2 PRO A 20 6.800 8.418 6.620 1.00 0.00 H new ATOM 0 HB3 PRO A 20 8.379 9.030 6.169 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.732 9.387 4.643 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.844 10.641 5.153 1.00 0.00 H new ATOM 0 HD2 PRO A 20 6.970 9.530 2.630 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.397 10.149 3.437 1.00 0.00 H new ATOM 300 N TYR A 21 5.767 6.170 3.845 1.00 0.00 N ATOM 301 CA TYR A 21 4.481 5.454 3.757 1.00 0.00 C ATOM 302 C TYR A 21 4.611 3.924 3.933 1.00 0.00 C ATOM 303 O TYR A 21 5.706 3.348 3.991 1.00 0.00 O ATOM 304 CB TYR A 21 3.769 5.801 2.400 1.00 0.00 C ATOM 305 CG TYR A 21 3.732 7.244 1.854 1.00 0.00 C ATOM 306 CD1 TYR A 21 3.901 8.349 2.691 1.00 0.00 C ATOM 307 CD2 TYR A 21 3.676 7.435 0.471 1.00 0.00 C ATOM 308 CE1 TYR A 21 4.048 9.627 2.159 1.00 0.00 C ATOM 309 CE2 TYR A 21 3.806 8.717 -0.060 1.00 0.00 C ATOM 310 CZ TYR A 21 4.015 9.808 0.780 1.00 0.00 C ATOM 311 OH TYR A 21 4.171 11.062 0.249 1.00 0.00 O ATOM 0 H TYR A 21 6.129 6.443 2.931 1.00 0.00 H new ATOM 0 HA TYR A 21 3.872 5.797 4.593 1.00 0.00 H new ATOM 0 HB2 TYR A 21 4.234 5.183 1.632 1.00 0.00 H new ATOM 0 HB3 TYR A 21 2.734 5.470 2.492 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.918 8.211 3.762 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.532 6.590 -0.186 1.00 0.00 H new ATOM 0 HE1 TYR A 21 4.187 10.474 2.814 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.744 8.865 -1.128 1.00 0.00 H new ATOM 0 HH TYR A 21 4.123 11.012 -0.729 1.00 0.00 H new ATOM 321 N THR A 22 3.435 3.290 4.006 1.00 0.00 N ATOM 322 CA THR A 22 3.331 1.822 4.059 1.00 0.00 C ATOM 323 C THR A 22 1.890 1.442 3.633 1.00 0.00 C ATOM 324 O THR A 22 0.878 1.981 4.094 1.00 0.00 O ATOM 325 CB THR A 22 3.636 1.160 5.429 1.00 0.00 C ATOM 326 OG1 THR A 22 4.551 1.897 6.237 1.00 0.00 O ATOM 327 CG2 THR A 22 4.165 -0.283 5.329 1.00 0.00 C ATOM 0 H THR A 22 2.536 3.771 4.030 1.00 0.00 H new ATOM 0 HA THR A 22 4.104 1.442 3.391 1.00 0.00 H new ATOM 0 HB THR A 22 2.655 1.152 5.903 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.695 1.424 7.083 1.00 0.00 H new ATOM 0 HG21 THR A 22 4.353 -0.672 6.330 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.425 -0.908 4.830 1.00 0.00 H new ATOM 0 HG23 THR A 22 5.092 -0.292 4.756 1.00 0.00 H new ATOM 335 N CYS A 23 1.875 0.391 2.825 1.00 0.00 N ATOM 336 CA CYS A 23 0.651 -0.275 2.347 1.00 0.00 C ATOM 337 C CYS A 23 -0.266 -0.817 3.473 1.00 0.00 C ATOM 338 O CYS A 23 0.125 -1.737 4.203 1.00 0.00 O ATOM 339 CB CYS A 23 1.094 -1.504 1.512 1.00 0.00 C ATOM 340 SG CYS A 23 1.883 -1.088 -0.035 1.00 0.00 S ATOM 0 H CYS A 23 2.729 -0.039 2.470 1.00 0.00 H new ATOM 0 HA CYS A 23 0.083 0.472 1.793 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.781 -2.106 2.107 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.221 -2.124 1.307 1.00 0.00 H new ATOM 345 N THR A 24 -1.485 -0.251 3.596 1.00 0.00 N ATOM 346 CA THR A 24 -2.514 -0.808 4.531 1.00 0.00 C ATOM 347 C THR A 24 -3.385 -1.917 3.808 1.00 0.00 C ATOM 348 O THR A 24 -4.594 -2.038 4.023 1.00 0.00 O ATOM 349 CB THR A 24 -3.314 0.370 5.193 1.00 0.00 C ATOM 350 OG1 THR A 24 -3.726 -0.050 6.489 1.00 0.00 O ATOM 351 CG2 THR A 24 -4.579 0.896 4.475 1.00 0.00 C ATOM 0 H THR A 24 -1.787 0.573 3.077 1.00 0.00 H new ATOM 0 HA THR A 24 -2.046 -1.339 5.360 1.00 0.00 H new ATOM 0 HB THR A 24 -2.609 1.201 5.164 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.227 0.672 6.923 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.017 1.707 5.057 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.309 1.264 3.485 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.304 0.088 4.376 1.00 0.00 H new ATOM 359 N SER A 25 -2.717 -2.775 3.005 1.00 0.00 N ATOM 360 CA SER A 25 -3.332 -3.773 2.124 1.00 0.00 C ATOM 361 C SER A 25 -2.881 -5.236 2.434 1.00 0.00 C ATOM 362 O SER A 25 -2.026 -5.498 3.288 1.00 0.00 O ATOM 363 CB SER A 25 -2.889 -3.404 0.694 1.00 0.00 C ATOM 364 OG SER A 25 -3.040 -2.034 0.365 1.00 0.00 O ATOM 0 H SER A 25 -1.698 -2.786 2.956 1.00 0.00 H new ATOM 0 HA SER A 25 -4.413 -3.755 2.263 1.00 0.00 H new ATOM 0 HB2 SER A 25 -1.842 -3.681 0.569 1.00 0.00 H new ATOM 0 HB3 SER A 25 -3.463 -4.000 -0.015 1.00 0.00 H new ATOM 0 HG SER A 25 -3.410 -1.953 -0.539 1.00 0.00 H new ATOM 370 N ASP A 26 -3.465 -6.190 1.691 1.00 0.00 N ATOM 371 CA ASP A 26 -3.075 -7.625 1.692 1.00 0.00 C ATOM 372 C ASP A 26 -3.173 -7.921 0.175 1.00 0.00 C ATOM 373 O ASP A 26 -2.150 -8.087 -0.486 1.00 0.00 O ATOM 374 CB ASP A 26 -3.913 -8.536 2.610 1.00 0.00 C ATOM 375 CG ASP A 26 -3.620 -8.384 4.107 1.00 0.00 C ATOM 376 OD1 ASP A 26 -2.745 -9.020 4.693 1.00 0.00 O ATOM 377 OD2 ASP A 26 -4.438 -7.459 4.705 1.00 0.00 O ATOM 0 H ASP A 26 -4.238 -5.990 1.057 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.096 -7.831 2.125 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -4.969 -8.329 2.438 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.741 -9.574 2.324 1.00 0.00 H new ATOM 383 N TYR A 27 -4.397 -7.914 -0.370 1.00 0.00 N ATOM 384 CA TYR A 27 -4.687 -8.017 -1.800 1.00 0.00 C ATOM 385 C TYR A 27 -5.118 -6.673 -2.465 1.00 0.00 C ATOM 386 O TYR A 27 -4.751 -6.419 -3.615 1.00 0.00 O ATOM 387 CB TYR A 27 -5.763 -9.095 -1.990 1.00 0.00 C ATOM 388 CG TYR A 27 -5.216 -10.534 -2.077 1.00 0.00 C ATOM 389 CD1 TYR A 27 -4.684 -11.022 -3.275 1.00 0.00 C ATOM 390 CD2 TYR A 27 -5.187 -11.345 -0.935 1.00 0.00 C ATOM 391 CE1 TYR A 27 -4.127 -12.297 -3.331 1.00 0.00 C ATOM 392 CE2 TYR A 27 -4.636 -12.622 -0.993 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.111 -13.100 -2.192 1.00 0.00 C ATOM 394 OH TYR A 27 -3.551 -14.350 -2.244 1.00 0.00 O ATOM 0 H TYR A 27 -5.241 -7.833 0.197 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.762 -8.290 -2.308 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -6.468 -9.037 -1.161 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -6.322 -8.876 -2.900 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.705 -10.406 -4.162 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.594 -10.977 -0.005 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.708 -12.663 -4.256 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -4.615 -13.242 -0.109 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.621 -14.777 -1.365 1.00 0.00 H new ATOM 404 N TYR A 28 -5.940 -5.864 -1.771 1.00 0.00 N ATOM 405 CA TYR A 28 -6.556 -4.644 -2.254 1.00 0.00 C ATOM 406 C TYR A 28 -6.735 -3.720 -1.013 1.00 0.00 C ATOM 407 O TYR A 28 -7.549 -3.975 -0.118 1.00 0.00 O ATOM 408 CB TYR A 28 -7.872 -5.028 -2.975 1.00 0.00 C ATOM 409 CG TYR A 28 -9.052 -5.687 -2.217 1.00 0.00 C ATOM 410 CD1 TYR A 28 -9.107 -7.077 -2.070 1.00 0.00 C ATOM 411 CD2 TYR A 28 -10.089 -4.905 -1.693 1.00 0.00 C ATOM 412 CE1 TYR A 28 -10.165 -7.675 -1.391 1.00 0.00 C ATOM 413 CE2 TYR A 28 -11.147 -5.503 -1.013 1.00 0.00 C ATOM 414 CZ TYR A 28 -11.184 -6.887 -0.861 1.00 0.00 C ATOM 415 OH TYR A 28 -12.226 -7.474 -0.191 1.00 0.00 O ATOM 0 H TYR A 28 -6.198 -6.068 -0.805 1.00 0.00 H new ATOM 0 HA TYR A 28 -5.962 -4.097 -2.986 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -8.259 -4.117 -3.432 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -7.602 -5.703 -3.787 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.322 -7.691 -2.487 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -10.068 -3.832 -1.817 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -10.196 -8.748 -1.275 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -11.939 -4.893 -0.603 1.00 0.00 H new ATOM 0 HH TYR A 28 -12.849 -6.782 0.115 1.00 0.00 H new ATOM 425 N GLY A 29 -5.942 -2.649 -0.971 1.00 0.00 N ATOM 426 CA GLY A 29 -6.023 -1.616 0.069 1.00 0.00 C ATOM 427 C GLY A 29 -5.517 -0.284 -0.474 1.00 0.00 C ATOM 428 O GLY A 29 -5.898 0.135 -1.571 1.00 0.00 O ATOM 0 H GLY A 29 -5.216 -2.470 -1.665 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.053 -1.511 0.409 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.431 -1.913 0.934 1.00 0.00 H new ATOM 432 N ASN A 30 -4.704 0.399 0.340 1.00 0.00 N ATOM 433 CA ASN A 30 -4.035 1.659 -0.074 1.00 0.00 C ATOM 434 C ASN A 30 -2.944 2.150 0.914 1.00 0.00 C ATOM 435 O ASN A 30 -3.029 2.043 2.136 1.00 0.00 O ATOM 436 CB ASN A 30 -5.028 2.824 -0.393 1.00 0.00 C ATOM 437 CG ASN A 30 -6.254 3.034 0.519 1.00 0.00 C ATOM 438 OD1 ASN A 30 -6.168 3.602 1.608 1.00 0.00 O ATOM 439 ND2 ASN A 30 -7.406 2.555 0.068 1.00 0.00 N ATOM 0 H ASN A 30 -4.487 0.108 1.293 1.00 0.00 H new ATOM 0 HA ASN A 30 -3.536 1.381 -1.002 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -4.456 3.752 -0.394 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -5.395 2.674 -1.408 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -8.253 2.652 0.628 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -7.445 2.089 -0.839 1.00 0.00 H new ATOM 446 N CYS A 31 -1.928 2.779 0.312 1.00 0.00 N ATOM 447 CA CYS A 31 -0.795 3.430 1.004 1.00 0.00 C ATOM 448 C CYS A 31 -1.195 4.548 1.991 1.00 0.00 C ATOM 449 O CYS A 31 -1.944 5.472 1.658 1.00 0.00 O ATOM 450 CB CYS A 31 0.105 4.036 -0.065 1.00 0.00 C ATOM 451 SG CYS A 31 0.724 2.756 -1.130 1.00 0.00 S ATOM 0 H CYS A 31 -1.864 2.855 -0.703 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.305 2.662 1.602 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.452 4.769 -0.649 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.935 4.565 0.403 1.00 0.00 H new ATOM 456 N SER A 32 -0.667 4.427 3.211 1.00 0.00 N ATOM 457 CA SER A 32 -0.819 5.441 4.264 1.00 0.00 C ATOM 458 C SER A 32 0.385 5.270 5.214 1.00 0.00 C ATOM 459 O SER A 32 1.382 5.985 5.162 1.00 0.00 O ATOM 460 CB SER A 32 -2.188 5.367 4.950 1.00 0.00 C ATOM 461 OG SER A 32 -2.353 6.426 5.885 1.00 0.00 O ATOM 462 OXT SER A 32 0.241 4.223 6.095 1.00 0.00 O ATOM 0 H SER A 32 -0.118 3.618 3.501 1.00 0.00 H new ATOM 0 HA SER A 32 -0.808 6.450 3.852 1.00 0.00 H new ATOM 0 HB2 SER A 32 -2.977 5.415 4.199 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.291 4.409 5.460 1.00 0.00 H new ATOM 0 HG SER A 32 -3.082 7.011 5.591 1.00 0.00 H new