USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 251 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 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0.0333 K(o=0.033,f=-6.9!) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 GLN : amide:sc= -0.0366 X(o=-0.037,f=-0.0038) USER MOD Single : A 12 ASN : amide:sc= -0.069 X(o=-0.069,f=-0.16) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -3.9! C(o=-3.9!,f=-5.6!) USER MOD Single : A 24 GLN : amide:sc= -0.0147 X(o=-0.015,f=-0.33) USER MOD Single : A 28 MET CE :methyl 177:sc= -5.7! (180deg=-5.98!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -14.047 18.126 -5.648 1.00 0.00 N ATOM 2 CA ASP A 1 -12.667 17.885 -5.242 1.00 0.00 C ATOM 3 C ASP A 1 -12.261 16.443 -5.524 1.00 0.00 C ATOM 4 O ASP A 1 -12.913 15.503 -5.069 1.00 0.00 O ATOM 5 CB ASP A 1 -12.492 18.195 -3.754 1.00 0.00 C ATOM 6 CG ASP A 1 -11.036 18.356 -3.364 1.00 0.00 C ATOM 7 OD1 ASP A 1 -10.345 17.327 -3.211 1.00 0.00 O ATOM 8 OD2 ASP A 1 -10.586 19.511 -3.212 1.00 0.00 O ATOM 0 H1 ASP A 1 -14.301 19.114 -5.446 1.00 0.00 H new ATOM 0 H2 ASP A 1 -14.146 17.944 -6.667 1.00 0.00 H new ATOM 0 H3 ASP A 1 -14.680 17.492 -5.120 1.00 0.00 H new ATOM 0 HA ASP A 1 -12.022 18.544 -5.823 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -13.034 19.109 -3.510 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -12.937 17.394 -3.164 1.00 0.00 H new ATOM 13 N VAL A 2 -11.179 16.275 -6.278 1.00 0.00 N ATOM 14 CA VAL A 2 -10.685 14.948 -6.620 1.00 0.00 C ATOM 15 C VAL A 2 -10.278 14.173 -5.369 1.00 0.00 C ATOM 16 O VAL A 2 -9.501 14.663 -4.549 1.00 0.00 O ATOM 17 CB VAL A 2 -9.481 15.028 -7.582 1.00 0.00 C ATOM 18 CG1 VAL A 2 -8.323 15.771 -6.932 1.00 0.00 C ATOM 19 CG2 VAL A 2 -9.052 13.635 -8.020 1.00 0.00 C ATOM 0 H VAL A 2 -10.628 17.042 -6.663 1.00 0.00 H new ATOM 0 HA VAL A 2 -11.501 14.423 -7.117 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.786 15.584 -8.468 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.484 15.816 -7.627 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -8.638 16.783 -6.676 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.017 15.247 -6.027 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.202 13.712 -8.698 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.767 13.050 -7.145 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.880 13.143 -8.531 1.00 0.00 H new ATOM 29 N ASN A 3 -10.809 12.963 -5.231 1.00 0.00 N ATOM 30 CA ASN A 3 -10.502 12.122 -4.081 1.00 0.00 C ATOM 31 C ASN A 3 -9.582 10.971 -4.478 1.00 0.00 C ATOM 32 O ASN A 3 -9.742 10.375 -5.543 1.00 0.00 O ATOM 33 CB ASN A 3 -11.790 11.571 -3.466 1.00 0.00 C ATOM 34 CG ASN A 3 -11.621 11.199 -2.006 1.00 0.00 C ATOM 35 OD1 ASN A 3 -10.507 10.965 -1.537 1.00 0.00 O ATOM 36 ND2 ASN A 3 -12.730 11.142 -1.279 1.00 0.00 N ATOM 0 H ASN A 3 -11.454 12.543 -5.901 1.00 0.00 H new ATOM 0 HA ASN A 3 -9.988 12.736 -3.341 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -12.581 12.315 -3.559 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -12.111 10.693 -4.027 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -12.680 10.896 -0.290 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -13.633 11.344 -1.709 1.00 0.00 H new ATOM 43 N GLU A 4 -8.620 10.665 -3.614 1.00 0.00 N ATOM 44 CA GLU A 4 -7.675 9.585 -3.874 1.00 0.00 C ATOM 45 C GLU A 4 -8.117 8.295 -3.191 1.00 0.00 C ATOM 46 O GLU A 4 -7.794 7.198 -3.648 1.00 0.00 O ATOM 47 CB GLU A 4 -6.276 9.977 -3.393 1.00 0.00 C ATOM 48 CG GLU A 4 -5.475 10.757 -4.423 1.00 0.00 C ATOM 49 CD GLU A 4 -5.772 12.243 -4.388 1.00 0.00 C ATOM 50 OE1 GLU A 4 -5.320 12.917 -3.439 1.00 0.00 O ATOM 51 OE2 GLU A 4 -6.455 12.734 -5.312 1.00 0.00 O ATOM 0 H GLU A 4 -8.474 11.149 -2.728 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.648 9.412 -4.950 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.367 10.575 -2.487 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.727 9.074 -3.125 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.411 10.599 -4.247 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.694 10.370 -5.418 1.00 0.00 H new ATOM 58 N CYS A 5 -8.855 8.432 -2.095 1.00 0.00 N ATOM 59 CA CYS A 5 -9.338 7.274 -1.350 1.00 0.00 C ATOM 60 C CYS A 5 -10.772 6.931 -1.746 1.00 0.00 C ATOM 61 O CYS A 5 -11.574 6.517 -0.908 1.00 0.00 O ATOM 62 CB CYS A 5 -9.262 7.542 0.154 1.00 0.00 C ATOM 63 SG CYS A 5 -7.585 7.394 0.850 1.00 0.00 S ATOM 0 H CYS A 5 -9.132 9.332 -1.703 1.00 0.00 H new ATOM 0 HA CYS A 5 -8.700 6.424 -1.594 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -9.640 8.545 0.353 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -9.921 6.845 0.671 1.00 0.00 H new ATOM 68 N ILE A 6 -11.087 7.103 -3.025 1.00 0.00 N ATOM 69 CA ILE A 6 -12.422 6.809 -3.530 1.00 0.00 C ATOM 70 C ILE A 6 -12.470 5.426 -4.173 1.00 0.00 C ATOM 71 O ILE A 6 -13.489 4.737 -4.115 1.00 0.00 O ATOM 72 CB ILE A 6 -12.879 7.865 -4.557 1.00 0.00 C ATOM 73 CG1 ILE A 6 -14.321 7.595 -4.995 1.00 0.00 C ATOM 74 CG2 ILE A 6 -11.947 7.878 -5.760 1.00 0.00 C ATOM 75 CD1 ILE A 6 -15.135 8.853 -5.202 1.00 0.00 C ATOM 0 H ILE A 6 -10.435 7.445 -3.731 1.00 0.00 H new ATOM 0 HA ILE A 6 -13.100 6.832 -2.677 1.00 0.00 H new ATOM 0 HB ILE A 6 -12.841 8.846 -4.084 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -14.309 7.023 -5.923 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -14.810 6.975 -4.244 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -12.285 8.629 -6.474 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -10.935 8.117 -5.434 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -11.953 6.897 -6.235 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -16.145 8.586 -5.511 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -15.178 9.416 -4.270 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -14.669 9.465 -5.974 1.00 0.00 H new ATOM 87 N SER A 7 -11.360 5.026 -4.786 1.00 0.00 N ATOM 88 CA SER A 7 -11.272 3.725 -5.440 1.00 0.00 C ATOM 89 C SER A 7 -10.202 2.848 -4.791 1.00 0.00 C ATOM 90 O SER A 7 -10.051 1.679 -5.146 1.00 0.00 O ATOM 91 CB SER A 7 -10.967 3.901 -6.929 1.00 0.00 C ATOM 92 OG SER A 7 -11.719 2.993 -7.716 1.00 0.00 O ATOM 0 H SER A 7 -10.509 5.585 -4.843 1.00 0.00 H new ATOM 0 HA SER A 7 -12.235 3.228 -5.325 1.00 0.00 H new ATOM 0 HB2 SER A 7 -11.194 4.923 -7.231 1.00 0.00 H new ATOM 0 HB3 SER A 7 -9.903 3.745 -7.106 1.00 0.00 H new ATOM 0 HG SER A 7 -11.507 3.127 -8.663 1.00 0.00 H new ATOM 98 N ASN A 8 -9.461 3.415 -3.841 1.00 0.00 N ATOM 99 CA ASN A 8 -8.408 2.677 -3.150 1.00 0.00 C ATOM 100 C ASN A 8 -7.312 2.253 -4.126 1.00 0.00 C ATOM 101 O ASN A 8 -7.569 1.508 -5.072 1.00 0.00 O ATOM 102 CB ASN A 8 -8.991 1.446 -2.453 1.00 0.00 C ATOM 103 CG ASN A 8 -9.376 1.724 -1.014 1.00 0.00 C ATOM 104 OD1 ASN A 8 -10.205 2.589 -0.737 1.00 0.00 O ATOM 105 ND2 ASN A 8 -8.771 0.989 -0.088 1.00 0.00 N ATOM 0 H ASN A 8 -9.571 4.381 -3.533 1.00 0.00 H new ATOM 0 HA ASN A 8 -7.969 3.335 -2.400 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.869 1.103 -3.001 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.261 0.637 -2.481 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -8.988 1.131 0.898 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.089 0.282 -0.363 1.00 0.00 H new ATOM 112 N PRO A 9 -6.067 2.721 -3.914 1.00 0.00 N ATOM 113 CA PRO A 9 -4.939 2.381 -4.784 1.00 0.00 C ATOM 114 C PRO A 9 -4.423 0.966 -4.541 1.00 0.00 C ATOM 115 O PRO A 9 -3.784 0.370 -5.409 1.00 0.00 O ATOM 116 CB PRO A 9 -3.880 3.410 -4.398 1.00 0.00 C ATOM 117 CG PRO A 9 -4.166 3.719 -2.970 1.00 0.00 C ATOM 118 CD PRO A 9 -5.660 3.616 -2.811 1.00 0.00 C ATOM 0 HA PRO A 9 -5.213 2.403 -5.839 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.874 3.011 -4.524 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.949 4.303 -5.019 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.655 3.018 -2.310 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.814 4.717 -2.709 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.932 3.204 -1.839 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.140 4.592 -2.889 1.00 0.00 H new ATOM 126 N CYS A 10 -4.706 0.432 -3.356 1.00 0.00 N ATOM 127 CA CYS A 10 -4.270 -0.915 -3.002 1.00 0.00 C ATOM 128 C CYS A 10 -4.829 -1.938 -3.988 1.00 0.00 C ATOM 129 O CYS A 10 -5.295 -1.579 -5.069 1.00 0.00 O ATOM 130 CB CYS A 10 -4.709 -1.261 -1.577 1.00 0.00 C ATOM 131 SG CYS A 10 -4.400 0.056 -0.352 1.00 0.00 S ATOM 0 H CYS A 10 -5.234 0.910 -2.626 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.182 -0.946 -3.051 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.774 -1.491 -1.584 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.190 -2.165 -1.259 1.00 0.00 H new ATOM 136 N GLN A 11 -4.780 -3.214 -3.613 1.00 0.00 N ATOM 137 CA GLN A 11 -5.282 -4.280 -4.475 1.00 0.00 C ATOM 138 C GLN A 11 -6.184 -5.239 -3.706 1.00 0.00 C ATOM 139 O GLN A 11 -7.237 -5.643 -4.199 1.00 0.00 O ATOM 140 CB GLN A 11 -4.116 -5.048 -5.101 1.00 0.00 C ATOM 141 CG GLN A 11 -4.287 -5.304 -6.590 1.00 0.00 C ATOM 142 CD GLN A 11 -5.526 -6.120 -6.902 1.00 0.00 C ATOM 143 OE1 GLN A 11 -6.373 -5.706 -7.694 1.00 0.00 O ATOM 144 NE2 GLN A 11 -5.639 -7.288 -6.279 1.00 0.00 N ATOM 0 H GLN A 11 -4.400 -3.534 -2.722 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.874 -3.818 -5.265 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.195 -4.488 -4.940 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.003 -6.003 -4.587 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.343 -4.350 -7.115 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.408 -5.825 -6.969 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.913 -7.592 -5.630 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.452 -7.880 -6.449 1.00 0.00 H new ATOM 153 N ASN A 12 -5.764 -5.604 -2.501 1.00 0.00 N ATOM 154 CA ASN A 12 -6.536 -6.521 -1.671 1.00 0.00 C ATOM 155 C ASN A 12 -7.522 -5.762 -0.784 1.00 0.00 C ATOM 156 O ASN A 12 -8.671 -5.544 -1.170 1.00 0.00 O ATOM 157 CB ASN A 12 -5.599 -7.382 -0.817 1.00 0.00 C ATOM 158 CG ASN A 12 -5.382 -8.761 -1.409 1.00 0.00 C ATOM 159 OD1 ASN A 12 -6.337 -9.472 -1.724 1.00 0.00 O ATOM 160 ND2 ASN A 12 -4.121 -9.148 -1.564 1.00 0.00 N ATOM 0 H ASN A 12 -4.895 -5.280 -2.077 1.00 0.00 H new ATOM 0 HA ASN A 12 -7.110 -7.174 -2.329 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -4.638 -6.878 -0.716 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -6.014 -7.481 0.186 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.914 -10.066 -1.957 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.360 -8.527 -1.290 1.00 0.00 H new ATOM 167 N ASP A 13 -7.073 -5.360 0.402 1.00 0.00 N ATOM 168 CA ASP A 13 -7.925 -4.626 1.331 1.00 0.00 C ATOM 169 C ASP A 13 -7.100 -3.685 2.201 1.00 0.00 C ATOM 170 O ASP A 13 -7.486 -3.366 3.326 1.00 0.00 O ATOM 171 CB ASP A 13 -8.709 -5.600 2.213 1.00 0.00 C ATOM 172 CG ASP A 13 -10.092 -5.083 2.556 1.00 0.00 C ATOM 173 OD1 ASP A 13 -10.193 -4.167 3.399 1.00 0.00 O ATOM 174 OD2 ASP A 13 -11.076 -5.595 1.981 1.00 0.00 O ATOM 0 H ASP A 13 -6.126 -5.530 0.741 1.00 0.00 H new ATOM 0 HA ASP A 13 -8.626 -4.029 0.748 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.799 -6.558 1.701 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.153 -5.781 3.133 1.00 0.00 H new ATOM 179 N ALA A 14 -5.960 -3.244 1.677 1.00 0.00 N ATOM 180 CA ALA A 14 -5.082 -2.343 2.409 1.00 0.00 C ATOM 181 C ALA A 14 -5.704 -0.957 2.545 1.00 0.00 C ATOM 182 O ALA A 14 -6.566 -0.573 1.755 1.00 0.00 O ATOM 183 CB ALA A 14 -3.728 -2.253 1.721 1.00 0.00 C ATOM 0 H ALA A 14 -5.624 -3.497 0.748 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.942 -2.747 3.412 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.081 -1.576 2.279 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.272 -3.242 1.684 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.860 -1.876 0.707 1.00 0.00 H new ATOM 189 N THR A 15 -5.261 -0.212 3.553 1.00 0.00 N ATOM 190 CA THR A 15 -5.774 1.132 3.793 1.00 0.00 C ATOM 191 C THR A 15 -4.952 2.171 3.040 1.00 0.00 C ATOM 192 O THR A 15 -3.740 2.025 2.885 1.00 0.00 O ATOM 193 CB THR A 15 -5.762 1.444 5.291 1.00 0.00 C ATOM 194 OG1 THR A 15 -6.186 0.320 6.041 1.00 0.00 O ATOM 195 CG2 THR A 15 -6.653 2.608 5.666 1.00 0.00 C ATOM 0 H THR A 15 -4.548 -0.516 4.216 1.00 0.00 H new ATOM 0 HA THR A 15 -6.800 1.173 3.427 1.00 0.00 H new ATOM 0 HB THR A 15 -4.730 1.707 5.523 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.170 0.539 6.996 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.598 2.776 6.742 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.321 3.504 5.141 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.682 2.384 5.386 1.00 0.00 H new ATOM 203 N CYS A 16 -5.619 3.221 2.572 1.00 0.00 N ATOM 204 CA CYS A 16 -4.949 4.285 1.834 1.00 0.00 C ATOM 205 C CYS A 16 -4.464 5.382 2.775 1.00 0.00 C ATOM 206 O CYS A 16 -5.191 5.811 3.671 1.00 0.00 O ATOM 207 CB CYS A 16 -5.890 4.877 0.783 1.00 0.00 C ATOM 208 SG CYS A 16 -7.481 5.458 1.455 1.00 0.00 S ATOM 0 H CYS A 16 -6.623 3.358 2.691 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.082 3.853 1.334 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -5.389 5.711 0.290 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.083 4.125 0.018 1.00 0.00 H new ATOM 213 N LEU A 17 -3.232 5.834 2.564 1.00 0.00 N ATOM 214 CA LEU A 17 -2.650 6.884 3.393 1.00 0.00 C ATOM 215 C LEU A 17 -2.114 8.021 2.529 1.00 0.00 C ATOM 216 O LEU A 17 -0.912 8.107 2.275 1.00 0.00 O ATOM 217 CB LEU A 17 -1.526 6.316 4.261 1.00 0.00 C ATOM 218 CG LEU A 17 -1.244 7.095 5.546 1.00 0.00 C ATOM 219 CD1 LEU A 17 -2.099 6.568 6.689 1.00 0.00 C ATOM 220 CD2 LEU A 17 0.233 7.016 5.904 1.00 0.00 C ATOM 0 H LEU A 17 -2.617 5.490 1.826 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.434 7.278 4.040 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.775 5.288 4.525 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.612 6.280 3.668 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.502 8.141 5.378 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.884 7.135 7.595 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.153 6.676 6.435 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.873 5.515 6.857 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.416 7.576 6.821 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.516 5.974 6.053 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.827 7.441 5.095 1.00 0.00 H new ATOM 232 N ASP A 18 -3.016 8.889 2.078 1.00 0.00 N ATOM 233 CA ASP A 18 -2.642 10.023 1.239 1.00 0.00 C ATOM 234 C ASP A 18 -2.457 11.286 2.074 1.00 0.00 C ATOM 235 O ASP A 18 -2.988 11.395 3.179 1.00 0.00 O ATOM 236 CB ASP A 18 -3.708 10.260 0.167 1.00 0.00 C ATOM 237 CG ASP A 18 -3.177 11.057 -1.008 1.00 0.00 C ATOM 238 OD1 ASP A 18 -1.942 11.102 -1.186 1.00 0.00 O ATOM 239 OD2 ASP A 18 -3.997 11.638 -1.751 1.00 0.00 O ATOM 0 H ASP A 18 -4.014 8.828 2.281 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.693 9.788 0.758 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.082 9.300 -0.188 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.553 10.788 0.609 1.00 0.00 H new ATOM 244 N GLN A 19 -1.702 12.237 1.536 1.00 0.00 N ATOM 245 CA GLN A 19 -1.447 13.496 2.229 1.00 0.00 C ATOM 246 C GLN A 19 -1.236 14.632 1.233 1.00 0.00 C ATOM 247 O GLN A 19 -1.853 15.692 1.347 1.00 0.00 O ATOM 248 CB GLN A 19 -0.226 13.367 3.144 1.00 0.00 C ATOM 249 CG GLN A 19 0.913 12.556 2.542 1.00 0.00 C ATOM 250 CD GLN A 19 2.193 13.358 2.407 1.00 0.00 C ATOM 251 OE1 GLN A 19 2.356 14.402 3.039 1.00 0.00 O ATOM 252 NE2 GLN A 19 3.111 12.872 1.578 1.00 0.00 N ATOM 0 H GLN A 19 -1.255 12.161 0.622 1.00 0.00 H new ATOM 0 HA GLN A 19 -2.321 13.728 2.838 1.00 0.00 H new ATOM 0 HB2 GLN A 19 0.140 14.364 3.387 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -0.534 12.903 4.081 1.00 0.00 H new ATOM 0 HG2 GLN A 19 1.101 11.682 3.165 1.00 0.00 H new ATOM 0 HG3 GLN A 19 0.613 12.189 1.560 1.00 0.00 H new ATOM 0 HE21 GLN A 19 2.934 12.003 1.074 1.00 0.00 H new ATOM 0 HE22 GLN A 19 3.992 13.368 1.446 1.00 0.00 H new ATOM 261 N ILE A 20 -0.363 14.405 0.257 1.00 0.00 N ATOM 262 CA ILE A 20 -0.074 15.409 -0.760 1.00 0.00 C ATOM 263 C ILE A 20 0.313 14.751 -2.083 1.00 0.00 C ATOM 264 O ILE A 20 1.394 14.997 -2.620 1.00 0.00 O ATOM 265 CB ILE A 20 1.058 16.354 -0.308 1.00 0.00 C ATOM 266 CG1 ILE A 20 1.271 17.466 -1.339 1.00 0.00 C ATOM 267 CG2 ILE A 20 2.347 15.577 -0.085 1.00 0.00 C ATOM 268 CD1 ILE A 20 1.547 18.819 -0.722 1.00 0.00 C ATOM 0 H ILE A 20 0.157 13.534 0.149 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.983 15.993 -0.903 1.00 0.00 H new ATOM 0 HB ILE A 20 0.767 16.812 0.637 1.00 0.00 H new ATOM 0 HG12 ILE A 20 2.105 17.195 -1.987 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.386 17.538 -1.971 1.00 0.00 H new ATOM 0 HG21 ILE A 20 3.134 16.261 0.233 1.00 0.00 H new ATOM 0 HG22 ILE A 20 2.188 14.823 0.686 1.00 0.00 H new ATOM 0 HG23 ILE A 20 2.644 15.090 -1.014 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.687 19.557 -1.512 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.704 19.113 -0.097 1.00 0.00 H new ATOM 0 HD13 ILE A 20 2.449 18.764 -0.112 1.00 0.00 H new ATOM 280 N GLY A 21 -0.578 13.912 -2.602 1.00 0.00 N ATOM 281 CA GLY A 21 -0.312 13.230 -3.854 1.00 0.00 C ATOM 282 C GLY A 21 0.208 11.821 -3.645 1.00 0.00 C ATOM 283 O GLY A 21 -0.286 10.873 -4.256 1.00 0.00 O ATOM 0 H GLY A 21 -1.479 13.693 -2.177 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.227 13.193 -4.446 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.417 13.802 -4.429 1.00 0.00 H new ATOM 287 N GLU A 22 1.204 11.685 -2.778 1.00 0.00 N ATOM 288 CA GLU A 22 1.791 10.383 -2.484 1.00 0.00 C ATOM 289 C GLU A 22 1.080 9.722 -1.309 1.00 0.00 C ATOM 290 O GLU A 22 0.424 10.393 -0.511 1.00 0.00 O ATOM 291 CB GLU A 22 3.283 10.531 -2.176 1.00 0.00 C ATOM 292 CG GLU A 22 3.967 9.218 -1.830 1.00 0.00 C ATOM 293 CD GLU A 22 5.479 9.337 -1.808 1.00 0.00 C ATOM 294 OE1 GLU A 22 5.991 10.282 -1.172 1.00 0.00 O ATOM 295 OE2 GLU A 22 6.150 8.485 -2.428 1.00 0.00 O ATOM 0 H GLU A 22 1.623 12.461 -2.266 1.00 0.00 H new ATOM 0 HA GLU A 22 1.670 9.749 -3.363 1.00 0.00 H new ATOM 0 HB2 GLU A 22 3.781 10.974 -3.038 1.00 0.00 H new ATOM 0 HB3 GLU A 22 3.407 11.225 -1.345 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.619 8.877 -0.855 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.676 8.459 -2.556 1.00 0.00 H new ATOM 302 N PHE A 23 1.212 8.403 -1.207 1.00 0.00 N ATOM 303 CA PHE A 23 0.580 7.657 -0.127 1.00 0.00 C ATOM 304 C PHE A 23 1.180 6.262 -0.001 1.00 0.00 C ATOM 305 O PHE A 23 2.104 5.904 -0.732 1.00 0.00 O ATOM 306 CB PHE A 23 -0.926 7.552 -0.363 1.00 0.00 C ATOM 307 CG PHE A 23 -1.288 7.026 -1.718 1.00 0.00 C ATOM 308 CD1 PHE A 23 -1.116 5.689 -2.025 1.00 0.00 C ATOM 309 CD2 PHE A 23 -1.807 7.873 -2.682 1.00 0.00 C ATOM 310 CE1 PHE A 23 -1.451 5.204 -3.273 1.00 0.00 C ATOM 311 CE2 PHE A 23 -2.145 7.396 -3.932 1.00 0.00 C ATOM 312 CZ PHE A 23 -1.968 6.058 -4.229 1.00 0.00 C ATOM 0 H PHE A 23 1.750 7.831 -1.858 1.00 0.00 H new ATOM 0 HA PHE A 23 0.761 8.197 0.803 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -1.359 6.902 0.397 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.375 8.537 -0.234 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -0.715 5.017 -1.280 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -1.949 8.919 -2.453 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -1.309 4.158 -3.502 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -2.547 8.067 -4.677 1.00 0.00 H new ATOM 0 HZ PHE A 23 -2.233 5.681 -5.206 1.00 0.00 H new ATOM 322 N GLN A 24 0.649 5.478 0.931 1.00 0.00 N ATOM 323 CA GLN A 24 1.133 4.121 1.152 1.00 0.00 C ATOM 324 C GLN A 24 -0.001 3.198 1.589 1.00 0.00 C ATOM 325 O GLN A 24 -0.829 3.566 2.422 1.00 0.00 O ATOM 326 CB GLN A 24 2.241 4.118 2.206 1.00 0.00 C ATOM 327 CG GLN A 24 3.541 4.742 1.723 1.00 0.00 C ATOM 328 CD GLN A 24 4.449 5.153 2.865 1.00 0.00 C ATOM 329 OE1 GLN A 24 4.017 5.810 3.812 1.00 0.00 O ATOM 330 NE2 GLN A 24 5.717 4.767 2.781 1.00 0.00 N ATOM 0 H GLN A 24 -0.116 5.759 1.545 1.00 0.00 H new ATOM 0 HA GLN A 24 1.534 3.750 0.209 1.00 0.00 H new ATOM 0 HB2 GLN A 24 1.894 4.657 3.087 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.434 3.091 2.516 1.00 0.00 H new ATOM 0 HG2 GLN A 24 4.066 4.032 1.084 1.00 0.00 H new ATOM 0 HG3 GLN A 24 3.315 5.615 1.111 1.00 0.00 H new ATOM 0 HE21 GLN A 24 6.032 4.223 1.978 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.375 5.014 3.520 1.00 0.00 H new ATOM 339 N CYS A 25 -0.028 1.997 1.021 1.00 0.00 N ATOM 340 CA CYS A 25 -1.056 1.017 1.351 1.00 0.00 C ATOM 341 C CYS A 25 -0.594 0.108 2.486 1.00 0.00 C ATOM 342 O CYS A 25 0.501 -0.449 2.439 1.00 0.00 O ATOM 343 CB CYS A 25 -1.401 0.171 0.122 1.00 0.00 C ATOM 344 SG CYS A 25 -2.662 0.910 -0.968 1.00 0.00 S ATOM 0 H CYS A 25 0.651 1.679 0.329 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.945 1.558 1.675 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.492 0.003 -0.456 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.753 -0.806 0.455 1.00 0.00 H new ATOM 349 N ILE A 26 -1.436 -0.039 3.504 1.00 0.00 N ATOM 350 CA ILE A 26 -1.114 -0.885 4.647 1.00 0.00 C ATOM 351 C ILE A 26 -1.780 -2.250 4.513 1.00 0.00 C ATOM 352 O ILE A 26 -2.994 -2.341 4.348 1.00 0.00 O ATOM 353 CB ILE A 26 -1.558 -0.237 5.973 1.00 0.00 C ATOM 354 CG1 ILE A 26 -1.095 1.219 6.034 1.00 0.00 C ATOM 355 CG2 ILE A 26 -1.011 -1.023 7.156 1.00 0.00 C ATOM 356 CD1 ILE A 26 0.404 1.384 5.912 1.00 0.00 C ATOM 0 H ILE A 26 -2.347 0.417 3.560 1.00 0.00 H new ATOM 0 HA ILE A 26 -0.031 -1.006 4.660 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.647 -0.255 6.023 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -1.580 1.779 5.235 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -1.425 1.657 6.976 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.333 -0.553 8.085 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -1.386 -2.046 7.118 1.00 0.00 H new ATOM 0 HG23 ILE A 26 0.078 -1.034 7.113 1.00 0.00 H new ATOM 0 HD11 ILE A 26 0.659 2.443 5.964 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.896 0.852 6.726 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.738 0.976 4.958 1.00 0.00 H new ATOM 368 N CYS A 27 -0.979 -3.309 4.577 1.00 0.00 N ATOM 369 CA CYS A 27 -1.502 -4.666 4.452 1.00 0.00 C ATOM 370 C CYS A 27 -1.240 -5.481 5.716 1.00 0.00 C ATOM 371 O CYS A 27 -0.722 -4.965 6.706 1.00 0.00 O ATOM 372 CB CYS A 27 -0.886 -5.365 3.237 1.00 0.00 C ATOM 373 SG CYS A 27 0.920 -5.158 3.084 1.00 0.00 S ATOM 0 H CYS A 27 0.030 -3.255 4.714 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.581 -4.596 4.313 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.114 -6.429 3.291 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.361 -4.983 2.334 1.00 0.00 H new ATOM 378 N MET A 28 -1.611 -6.757 5.671 1.00 0.00 N ATOM 379 CA MET A 28 -1.429 -7.655 6.806 1.00 0.00 C ATOM 380 C MET A 28 -0.066 -8.345 6.743 1.00 0.00 C ATOM 381 O MET A 28 0.350 -8.802 5.678 1.00 0.00 O ATOM 382 CB MET A 28 -2.537 -8.713 6.816 1.00 0.00 C ATOM 383 CG MET A 28 -3.723 -8.360 7.698 1.00 0.00 C ATOM 384 SD MET A 28 -3.345 -8.418 9.463 1.00 0.00 S ATOM 385 CE MET A 28 -2.299 -9.872 9.562 1.00 0.00 C ATOM 0 H MET A 28 -2.042 -7.194 4.856 1.00 0.00 H new ATOM 0 HA MET A 28 -1.478 -7.063 7.720 1.00 0.00 H new ATOM 0 HB2 MET A 28 -2.889 -8.865 5.796 1.00 0.00 H new ATOM 0 HB3 MET A 28 -2.117 -9.661 7.153 1.00 0.00 H new ATOM 0 HG2 MET A 28 -4.073 -7.360 7.441 1.00 0.00 H new ATOM 0 HG3 MET A 28 -4.542 -9.048 7.486 1.00 0.00 H new ATOM 0 HE1 MET A 28 -1.948 -9.998 10.586 1.00 0.00 H new ATOM 0 HE2 MET A 28 -2.869 -10.751 9.263 1.00 0.00 H new ATOM 0 HE3 MET A 28 -1.444 -9.751 8.897 1.00 0.00 H new ATOM 395 N PRO A 29 0.644 -8.443 7.889 1.00 0.00 N ATOM 396 CA PRO A 29 1.950 -9.087 7.981 1.00 0.00 C ATOM 397 C PRO A 29 2.116 -10.232 6.984 1.00 0.00 C ATOM 398 O PRO A 29 1.333 -11.182 6.978 1.00 0.00 O ATOM 399 CB PRO A 29 1.968 -9.622 9.422 1.00 0.00 C ATOM 400 CG PRO A 29 0.810 -8.976 10.132 1.00 0.00 C ATOM 401 CD PRO A 29 0.238 -7.942 9.201 1.00 0.00 C ATOM 0 HA PRO A 29 2.763 -8.399 7.749 1.00 0.00 H new ATOM 0 HB2 PRO A 29 1.873 -10.708 9.434 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.910 -9.379 9.914 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.056 -9.719 10.392 1.00 0.00 H new ATOM 0 HG3 PRO A 29 1.139 -8.515 11.064 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -0.846 -7.870 9.291 1.00 0.00 H new ATOM 0 HD3 PRO A 29 0.641 -6.949 9.399 1.00 0.00 H new ATOM 409 N GLY A 30 3.134 -10.127 6.137 1.00 0.00 N ATOM 410 CA GLY A 30 3.376 -11.153 5.141 1.00 0.00 C ATOM 411 C GLY A 30 2.941 -10.722 3.751 1.00 0.00 C ATOM 412 O GLY A 30 3.241 -11.394 2.764 1.00 0.00 O ATOM 0 H GLY A 30 3.795 -9.350 6.123 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.438 -11.399 5.127 1.00 0.00 H new ATOM 0 HA3 GLY A 30 2.842 -12.061 5.421 1.00 0.00 H new ATOM 416 N TYR A 31 2.233 -9.598 3.675 1.00 0.00 N ATOM 417 CA TYR A 31 1.757 -9.076 2.400 1.00 0.00 C ATOM 418 C TYR A 31 2.788 -8.136 1.783 1.00 0.00 C ATOM 419 O TYR A 31 3.002 -7.027 2.272 1.00 0.00 O ATOM 420 CB TYR A 31 0.430 -8.338 2.592 1.00 0.00 C ATOM 421 CG TYR A 31 -0.768 -9.254 2.700 1.00 0.00 C ATOM 422 CD1 TYR A 31 -0.742 -10.371 3.526 1.00 0.00 C ATOM 423 CD2 TYR A 31 -1.927 -9.002 1.975 1.00 0.00 C ATOM 424 CE1 TYR A 31 -1.835 -11.211 3.627 1.00 0.00 C ATOM 425 CE2 TYR A 31 -3.024 -9.837 2.071 1.00 0.00 C ATOM 426 CZ TYR A 31 -2.973 -10.940 2.897 1.00 0.00 C ATOM 427 OH TYR A 31 -4.062 -11.773 2.995 1.00 0.00 O ATOM 0 H TYR A 31 1.977 -9.031 4.484 1.00 0.00 H new ATOM 0 HA TYR A 31 1.603 -9.917 1.723 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.491 -7.728 3.493 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.280 -7.656 1.755 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.148 -10.587 4.099 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.971 -8.140 1.326 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.798 -12.075 4.274 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -3.917 -9.627 1.502 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.781 -11.441 2.418 1.00 0.00 H new ATOM 437 N GLU A 32 3.428 -8.587 0.710 1.00 0.00 N ATOM 438 CA GLU A 32 4.439 -7.784 0.030 1.00 0.00 C ATOM 439 C GLU A 32 3.836 -7.044 -1.161 1.00 0.00 C ATOM 440 O GLU A 32 2.616 -6.962 -1.299 1.00 0.00 O ATOM 441 CB GLU A 32 5.597 -8.672 -0.432 1.00 0.00 C ATOM 442 CG GLU A 32 6.936 -8.291 0.180 1.00 0.00 C ATOM 443 CD GLU A 32 6.986 -8.543 1.674 1.00 0.00 C ATOM 444 OE1 GLU A 32 6.405 -7.739 2.433 1.00 0.00 O ATOM 445 OE2 GLU A 32 7.606 -9.547 2.087 1.00 0.00 O ATOM 0 H GLU A 32 3.265 -9.503 0.292 1.00 0.00 H new ATOM 0 HA GLU A 32 4.818 -7.045 0.735 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.373 -9.708 -0.179 1.00 0.00 H new ATOM 0 HB3 GLU A 32 5.675 -8.618 -1.518 1.00 0.00 H new ATOM 0 HG2 GLU A 32 7.729 -8.858 -0.307 1.00 0.00 H new ATOM 0 HG3 GLU A 32 7.133 -7.237 -0.014 1.00 0.00 H new ATOM 452 N GLY A 33 4.699 -6.506 -2.017 1.00 0.00 N ATOM 453 CA GLY A 33 4.232 -5.780 -3.184 1.00 0.00 C ATOM 454 C GLY A 33 4.526 -4.296 -3.101 1.00 0.00 C ATOM 455 O GLY A 33 5.153 -3.833 -2.147 1.00 0.00 O ATOM 0 H GLY A 33 5.713 -6.560 -1.923 1.00 0.00 H new ATOM 0 HA2 GLY A 33 4.704 -6.191 -4.076 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.158 -5.929 -3.294 1.00 0.00 H new ATOM 459 N VAL A 34 4.073 -3.548 -4.101 1.00 0.00 N ATOM 460 CA VAL A 34 4.291 -2.107 -4.136 1.00 0.00 C ATOM 461 C VAL A 34 3.153 -1.363 -3.446 1.00 0.00 C ATOM 462 O VAL A 34 3.369 -0.334 -2.805 1.00 0.00 O ATOM 463 CB VAL A 34 4.422 -1.594 -5.583 1.00 0.00 C ATOM 464 CG1 VAL A 34 5.651 -2.191 -6.252 1.00 0.00 C ATOM 465 CG2 VAL A 34 3.165 -1.912 -6.380 1.00 0.00 C ATOM 0 H VAL A 34 3.553 -3.916 -4.898 1.00 0.00 H new ATOM 0 HA VAL A 34 5.223 -1.914 -3.604 1.00 0.00 H new ATOM 0 HB VAL A 34 4.541 -0.511 -5.555 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.727 -1.817 -7.273 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.543 -1.907 -5.694 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.565 -3.277 -6.269 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.277 -1.542 -7.399 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.011 -2.991 -6.401 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.306 -1.431 -5.912 1.00 0.00 H new ATOM 475 N TYR A 35 1.940 -1.891 -3.580 1.00 0.00 N ATOM 476 CA TYR A 35 0.768 -1.278 -2.968 1.00 0.00 C ATOM 477 C TYR A 35 0.167 -2.188 -1.902 1.00 0.00 C ATOM 478 O TYR A 35 -1.024 -2.107 -1.603 1.00 0.00 O ATOM 479 CB TYR A 35 -0.286 -0.965 -4.033 1.00 0.00 C ATOM 480 CG TYR A 35 -0.088 0.373 -4.710 1.00 0.00 C ATOM 481 CD1 TYR A 35 0.221 1.509 -3.973 1.00 0.00 C ATOM 482 CD2 TYR A 35 -0.209 0.498 -6.088 1.00 0.00 C ATOM 483 CE1 TYR A 35 0.402 2.732 -4.590 1.00 0.00 C ATOM 484 CE2 TYR A 35 -0.028 1.718 -6.713 1.00 0.00 C ATOM 485 CZ TYR A 35 0.277 2.831 -5.960 1.00 0.00 C ATOM 486 OH TYR A 35 0.457 4.047 -6.577 1.00 0.00 O ATOM 0 H TYR A 35 1.744 -2.742 -4.107 1.00 0.00 H new ATOM 0 HA TYR A 35 1.086 -0.350 -2.492 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.270 -1.750 -4.789 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.273 -0.986 -3.572 1.00 0.00 H new ATOM 0 HD1 TYR A 35 0.321 1.435 -2.900 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -0.448 -0.372 -6.681 1.00 0.00 H new ATOM 0 HE1 TYR A 35 0.640 3.606 -4.002 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -0.125 1.798 -7.786 1.00 0.00 H new ATOM 0 HH TYR A 35 0.335 3.944 -7.544 1.00 0.00 H new ATOM 496 N CYS A 36 0.996 -3.057 -1.330 1.00 0.00 N ATOM 497 CA CYS A 36 0.538 -3.979 -0.298 1.00 0.00 C ATOM 498 C CYS A 36 -0.574 -4.877 -0.833 1.00 0.00 C ATOM 499 O CYS A 36 -1.753 -4.647 -0.563 1.00 0.00 O ATOM 500 CB CYS A 36 0.042 -3.198 0.921 1.00 0.00 C ATOM 501 SG CYS A 36 1.156 -3.275 2.362 1.00 0.00 S ATOM 0 H CYS A 36 1.985 -3.141 -1.564 1.00 0.00 H new ATOM 0 HA CYS A 36 1.377 -4.609 -0.001 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.096 -2.154 0.638 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.936 -3.582 1.211 1.00 0.00 H new ATOM 506 N GLU A 37 -0.194 -5.897 -1.597 1.00 0.00 N ATOM 507 CA GLU A 37 -1.166 -6.821 -2.171 1.00 0.00 C ATOM 508 C GLU A 37 -0.505 -8.133 -2.583 1.00 0.00 C ATOM 509 O GLU A 37 -0.795 -8.678 -3.649 1.00 0.00 O ATOM 510 CB GLU A 37 -1.851 -6.180 -3.381 1.00 0.00 C ATOM 511 CG GLU A 37 -0.881 -5.520 -4.350 1.00 0.00 C ATOM 512 CD GLU A 37 -0.687 -6.325 -5.620 1.00 0.00 C ATOM 513 OE1 GLU A 37 -1.638 -7.025 -6.030 1.00 0.00 O ATOM 514 OE2 GLU A 37 0.414 -6.255 -6.204 1.00 0.00 O ATOM 0 H GLU A 37 0.777 -6.104 -1.832 1.00 0.00 H new ATOM 0 HA GLU A 37 -1.912 -7.041 -1.408 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -2.420 -6.943 -3.912 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -2.566 -5.435 -3.031 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -1.249 -4.527 -4.607 1.00 0.00 H new ATOM 0 HG3 GLU A 37 0.083 -5.386 -3.859 1.00 0.00 H new ATOM 521 N ILE A 38 0.380 -8.640 -1.732 1.00 0.00 N ATOM 522 CA ILE A 38 1.076 -9.892 -2.013 1.00 0.00 C ATOM 523 C ILE A 38 1.243 -10.723 -0.744 1.00 0.00 C ATOM 524 O ILE A 38 2.336 -10.806 -0.182 1.00 0.00 O ATOM 525 CB ILE A 38 2.463 -9.642 -2.637 1.00 0.00 C ATOM 526 CG1 ILE A 38 2.374 -8.575 -3.730 1.00 0.00 C ATOM 527 CG2 ILE A 38 3.034 -10.937 -3.196 1.00 0.00 C ATOM 528 CD1 ILE A 38 1.591 -9.017 -4.948 1.00 0.00 C ATOM 0 H ILE A 38 0.633 -8.206 -0.844 1.00 0.00 H new ATOM 0 HA ILE A 38 0.462 -10.440 -2.727 1.00 0.00 H new ATOM 0 HB ILE A 38 3.134 -9.279 -1.858 1.00 0.00 H new ATOM 0 HG12 ILE A 38 1.910 -7.680 -3.315 1.00 0.00 H new ATOM 0 HG13 ILE A 38 3.382 -8.298 -4.038 1.00 0.00 H new ATOM 0 HG21 ILE A 38 4.014 -10.744 -3.633 1.00 0.00 H new ATOM 0 HG22 ILE A 38 3.133 -11.668 -2.393 1.00 0.00 H new ATOM 0 HG23 ILE A 38 2.365 -11.328 -3.963 1.00 0.00 H new ATOM 0 HD11 ILE A 38 1.570 -8.210 -5.680 1.00 0.00 H new ATOM 0 HD12 ILE A 38 2.067 -9.894 -5.388 1.00 0.00 H new ATOM 0 HD13 ILE A 38 0.571 -9.267 -4.654 1.00 0.00 H new TER 540 ILE A 38