USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=6 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+ -174:sc= 0.653 (180deg=0.542) USER MOD Single : A 3 ASN : amide:sc= -0.0891 K(o=-0.089,f=-1.8!) USER MOD Single : A 7 SER OG : rot -43:sc= 0.631 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 GLN : amide:sc= -0.948 K(o=-0.95,f=-3.1!) USER MOD Single : A 12 ASN : amide:sc= -1.31 K(o=-1.3,f=-4.1!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -1.02 K(o=-1,f=-0.042) USER MOD Single : A 28 MET CE :methyl -177:sc= -6.99! (180deg=-7.04!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot -27:sc= 0.153 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -10.774 16.589 -1.381 1.00 0.00 N ATOM 2 CA ASP A 1 -10.597 16.536 -2.827 1.00 0.00 C ATOM 3 C ASP A 1 -9.532 15.512 -3.206 1.00 0.00 C ATOM 4 O ASP A 1 -8.778 15.708 -4.160 1.00 0.00 O ATOM 5 CB ASP A 1 -10.212 17.914 -3.367 1.00 0.00 C ATOM 6 CG ASP A 1 -8.956 18.461 -2.716 1.00 0.00 C ATOM 7 OD1 ASP A 1 -8.779 18.253 -1.497 1.00 0.00 O ATOM 8 OD2 ASP A 1 -8.150 19.098 -3.426 1.00 0.00 O ATOM 0 H1 ASP A 1 -11.572 17.216 -1.152 1.00 0.00 H new ATOM 0 H2 ASP A 1 -10.970 15.633 -1.020 1.00 0.00 H new ATOM 0 H3 ASP A 1 -9.907 16.956 -0.938 1.00 0.00 H new ATOM 0 HA ASP A 1 -11.544 16.232 -3.273 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -10.061 17.849 -4.445 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -11.035 18.609 -3.202 1.00 0.00 H new ATOM 13 N VAL A 2 -9.477 14.417 -2.454 1.00 0.00 N ATOM 14 CA VAL A 2 -8.506 13.363 -2.711 1.00 0.00 C ATOM 15 C VAL A 2 -9.057 12.338 -3.698 1.00 0.00 C ATOM 16 O VAL A 2 -9.876 11.492 -3.336 1.00 0.00 O ATOM 17 CB VAL A 2 -8.103 12.642 -1.411 1.00 0.00 C ATOM 18 CG1 VAL A 2 -6.947 11.684 -1.664 1.00 0.00 C ATOM 19 CG2 VAL A 2 -7.746 13.652 -0.330 1.00 0.00 C ATOM 0 H VAL A 2 -10.094 14.238 -1.662 1.00 0.00 H new ATOM 0 HA VAL A 2 -7.625 13.841 -3.140 1.00 0.00 H new ATOM 0 HB VAL A 2 -8.954 12.058 -1.062 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.678 11.185 -0.733 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.246 10.939 -2.402 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.088 12.241 -2.039 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.464 13.125 0.581 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -6.911 14.266 -0.667 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.607 14.289 -0.129 1.00 0.00 H new ATOM 29 N ASN A 3 -8.602 12.419 -4.944 1.00 0.00 N ATOM 30 CA ASN A 3 -9.051 11.497 -5.982 1.00 0.00 C ATOM 31 C ASN A 3 -8.103 10.305 -6.113 1.00 0.00 C ATOM 32 O ASN A 3 -8.200 9.529 -7.064 1.00 0.00 O ATOM 33 CB ASN A 3 -9.162 12.222 -7.324 1.00 0.00 C ATOM 34 CG ASN A 3 -10.435 13.037 -7.440 1.00 0.00 C ATOM 35 OD1 ASN A 3 -11.428 12.758 -6.769 1.00 0.00 O ATOM 36 ND2 ASN A 3 -10.410 14.051 -8.296 1.00 0.00 N ATOM 0 H ASN A 3 -7.924 13.112 -5.260 1.00 0.00 H new ATOM 0 HA ASN A 3 -10.033 11.123 -5.693 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -8.301 12.879 -7.451 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -9.127 11.491 -8.132 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -11.237 14.636 -8.418 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -9.564 14.246 -8.832 1.00 0.00 H new ATOM 43 N GLU A 4 -7.188 10.161 -5.157 1.00 0.00 N ATOM 44 CA GLU A 4 -6.232 9.060 -5.176 1.00 0.00 C ATOM 45 C GLU A 4 -6.688 7.934 -4.254 1.00 0.00 C ATOM 46 O GLU A 4 -6.631 6.759 -4.616 1.00 0.00 O ATOM 47 CB GLU A 4 -4.845 9.552 -4.756 1.00 0.00 C ATOM 48 CG GLU A 4 -3.949 9.914 -5.929 1.00 0.00 C ATOM 49 CD GLU A 4 -3.459 11.347 -5.871 1.00 0.00 C ATOM 50 OE1 GLU A 4 -4.293 12.266 -6.006 1.00 0.00 O ATOM 51 OE2 GLU A 4 -2.239 11.551 -5.689 1.00 0.00 O ATOM 0 H GLU A 4 -7.090 10.792 -4.362 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.177 8.674 -6.194 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -4.957 10.424 -4.112 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.358 8.778 -4.162 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.091 9.242 -5.947 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.495 9.759 -6.859 1.00 0.00 H new ATOM 58 N CYS A 5 -7.144 8.303 -3.061 1.00 0.00 N ATOM 59 CA CYS A 5 -7.614 7.326 -2.087 1.00 0.00 C ATOM 60 C CYS A 5 -9.137 7.257 -2.077 1.00 0.00 C ATOM 61 O CYS A 5 -9.749 6.964 -1.050 1.00 0.00 O ATOM 62 CB CYS A 5 -7.101 7.680 -0.690 1.00 0.00 C ATOM 63 SG CYS A 5 -5.295 7.517 -0.497 1.00 0.00 S ATOM 0 H CYS A 5 -7.198 9.272 -2.746 1.00 0.00 H new ATOM 0 HA CYS A 5 -7.225 6.349 -2.374 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -7.389 8.705 -0.458 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -7.593 7.037 0.040 1.00 0.00 H new ATOM 68 N ILE A 6 -9.745 7.532 -3.228 1.00 0.00 N ATOM 69 CA ILE A 6 -11.197 7.503 -3.351 1.00 0.00 C ATOM 70 C ILE A 6 -11.682 6.133 -3.814 1.00 0.00 C ATOM 71 O ILE A 6 -12.781 5.702 -3.463 1.00 0.00 O ATOM 72 CB ILE A 6 -11.697 8.578 -4.338 1.00 0.00 C ATOM 73 CG1 ILE A 6 -13.228 8.615 -4.359 1.00 0.00 C ATOM 74 CG2 ILE A 6 -11.148 8.321 -5.734 1.00 0.00 C ATOM 75 CD1 ILE A 6 -13.798 10.009 -4.508 1.00 0.00 C ATOM 0 H ILE A 6 -9.254 7.777 -4.088 1.00 0.00 H new ATOM 0 HA ILE A 6 -11.605 7.712 -2.362 1.00 0.00 H new ATOM 0 HB ILE A 6 -11.334 9.549 -4.002 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -13.587 7.995 -5.180 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -13.607 8.173 -3.437 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -11.512 9.090 -6.415 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -10.059 8.346 -5.707 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -11.480 7.342 -6.081 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -14.887 9.958 -4.515 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -13.469 10.628 -3.673 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -13.449 10.447 -5.443 1.00 0.00 H new ATOM 87 N SER A 7 -10.858 5.453 -4.604 1.00 0.00 N ATOM 88 CA SER A 7 -11.205 4.131 -5.114 1.00 0.00 C ATOM 89 C SER A 7 -10.248 3.063 -4.586 1.00 0.00 C ATOM 90 O SER A 7 -10.173 1.962 -5.132 1.00 0.00 O ATOM 91 CB SER A 7 -11.188 4.135 -6.643 1.00 0.00 C ATOM 92 OG SER A 7 -11.729 2.932 -7.163 1.00 0.00 O ATOM 0 H SER A 7 -9.945 5.795 -4.905 1.00 0.00 H new ATOM 0 HA SER A 7 -12.209 3.890 -4.764 1.00 0.00 H new ATOM 0 HB2 SER A 7 -11.761 4.985 -7.014 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.165 4.261 -6.998 1.00 0.00 H new ATOM 0 HG SER A 7 -11.385 2.170 -6.651 1.00 0.00 H new ATOM 98 N ASN A 8 -9.519 3.390 -3.520 1.00 0.00 N ATOM 99 CA ASN A 8 -8.572 2.453 -2.923 1.00 0.00 C ATOM 100 C ASN A 8 -7.587 1.925 -3.966 1.00 0.00 C ATOM 101 O ASN A 8 -7.897 0.990 -4.702 1.00 0.00 O ATOM 102 CB ASN A 8 -9.321 1.285 -2.277 1.00 0.00 C ATOM 103 CG ASN A 8 -9.563 1.501 -0.796 1.00 0.00 C ATOM 104 OD1 ASN A 8 -10.459 2.250 -0.405 1.00 0.00 O ATOM 105 ND2 ASN A 8 -8.763 0.845 0.036 1.00 0.00 N ATOM 0 H ASN A 8 -9.567 4.296 -3.053 1.00 0.00 H new ATOM 0 HA ASN A 8 -8.008 2.986 -2.158 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -10.277 1.146 -2.782 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.750 0.368 -2.419 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -8.878 0.951 1.044 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.034 0.235 -0.333 1.00 0.00 H new ATOM 112 N PRO A 9 -6.381 2.517 -4.042 1.00 0.00 N ATOM 113 CA PRO A 9 -5.355 2.095 -5.001 1.00 0.00 C ATOM 114 C PRO A 9 -4.724 0.755 -4.630 1.00 0.00 C ATOM 115 O PRO A 9 -4.081 0.112 -5.460 1.00 0.00 O ATOM 116 CB PRO A 9 -4.316 3.213 -4.916 1.00 0.00 C ATOM 117 CG PRO A 9 -4.457 3.747 -3.534 1.00 0.00 C ATOM 118 CD PRO A 9 -5.920 3.640 -3.201 1.00 0.00 C ATOM 0 HA PRO A 9 -5.767 1.947 -5.999 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.310 2.834 -5.095 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.503 3.986 -5.661 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.853 3.175 -2.830 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.118 4.781 -3.478 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.077 3.439 -2.141 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.454 4.562 -3.434 1.00 0.00 H new ATOM 126 N CYS A 10 -4.908 0.339 -3.379 1.00 0.00 N ATOM 127 CA CYS A 10 -4.352 -0.924 -2.904 1.00 0.00 C ATOM 128 C CYS A 10 -4.826 -2.088 -3.769 1.00 0.00 C ATOM 129 O CYS A 10 -5.423 -1.886 -4.827 1.00 0.00 O ATOM 130 CB CYS A 10 -4.742 -1.168 -1.444 1.00 0.00 C ATOM 131 SG CYS A 10 -4.514 0.275 -0.353 1.00 0.00 S ATOM 0 H CYS A 10 -5.437 0.858 -2.678 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.266 -0.859 -2.974 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.787 -1.475 -1.406 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.151 -1.998 -1.057 1.00 0.00 H new ATOM 136 N GLN A 11 -4.557 -3.308 -3.313 1.00 0.00 N ATOM 137 CA GLN A 11 -4.954 -4.504 -4.047 1.00 0.00 C ATOM 138 C GLN A 11 -5.979 -5.310 -3.262 1.00 0.00 C ATOM 139 O GLN A 11 -7.082 -5.573 -3.742 1.00 0.00 O ATOM 140 CB GLN A 11 -3.732 -5.375 -4.338 1.00 0.00 C ATOM 141 CG GLN A 11 -3.791 -6.077 -5.686 1.00 0.00 C ATOM 142 CD GLN A 11 -4.017 -7.571 -5.556 1.00 0.00 C ATOM 143 OE1 GLN A 11 -3.106 -8.370 -5.772 1.00 0.00 O ATOM 144 NE2 GLN A 11 -5.237 -7.956 -5.201 1.00 0.00 N ATOM 0 H GLN A 11 -4.066 -3.494 -2.439 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.406 -4.187 -4.987 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.837 -4.754 -4.300 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.635 -6.124 -3.552 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.593 -5.643 -6.283 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.860 -5.900 -6.225 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -5.963 -7.259 -5.032 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.449 -8.948 -5.098 1.00 0.00 H new ATOM 153 N ASN A 12 -5.603 -5.702 -2.054 1.00 0.00 N ATOM 154 CA ASN A 12 -6.477 -6.484 -1.191 1.00 0.00 C ATOM 155 C ASN A 12 -7.335 -5.563 -0.319 1.00 0.00 C ATOM 156 O ASN A 12 -7.727 -4.480 -0.754 1.00 0.00 O ATOM 157 CB ASN A 12 -5.637 -7.435 -0.328 1.00 0.00 C ATOM 158 CG ASN A 12 -4.824 -6.703 0.723 1.00 0.00 C ATOM 159 OD1 ASN A 12 -5.255 -6.557 1.867 1.00 0.00 O ATOM 160 ND2 ASN A 12 -3.642 -6.236 0.337 1.00 0.00 N ATOM 0 H ASN A 12 -4.692 -5.490 -1.647 1.00 0.00 H new ATOM 0 HA ASN A 12 -7.150 -7.078 -1.809 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -6.295 -8.153 0.162 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -4.965 -8.005 -0.970 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.051 -5.733 0.999 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.325 -6.380 -0.622 1.00 0.00 H new ATOM 167 N ASP A 13 -7.627 -5.990 0.908 1.00 0.00 N ATOM 168 CA ASP A 13 -8.437 -5.192 1.819 1.00 0.00 C ATOM 169 C ASP A 13 -7.558 -4.264 2.652 1.00 0.00 C ATOM 170 O ASP A 13 -7.629 -4.256 3.881 1.00 0.00 O ATOM 171 CB ASP A 13 -9.258 -6.101 2.737 1.00 0.00 C ATOM 172 CG ASP A 13 -10.642 -5.545 3.015 1.00 0.00 C ATOM 173 OD1 ASP A 13 -10.750 -4.596 3.820 1.00 0.00 O ATOM 174 OD2 ASP A 13 -11.616 -6.059 2.428 1.00 0.00 O ATOM 0 H ASP A 13 -7.315 -6.882 1.291 1.00 0.00 H new ATOM 0 HA ASP A 13 -9.118 -4.583 1.224 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.350 -7.086 2.280 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.727 -6.235 3.680 1.00 0.00 H new ATOM 179 N ALA A 14 -6.726 -3.483 1.971 1.00 0.00 N ATOM 180 CA ALA A 14 -5.829 -2.552 2.640 1.00 0.00 C ATOM 181 C ALA A 14 -6.497 -1.198 2.853 1.00 0.00 C ATOM 182 O ALA A 14 -7.658 -1.004 2.491 1.00 0.00 O ATOM 183 CB ALA A 14 -4.547 -2.389 1.837 1.00 0.00 C ATOM 0 H ALA A 14 -6.655 -3.478 0.953 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.584 -2.963 3.620 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.884 -1.690 2.348 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.052 -3.355 1.742 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.785 -2.004 0.845 1.00 0.00 H new ATOM 189 N THR A 15 -5.755 -0.264 3.439 1.00 0.00 N ATOM 190 CA THR A 15 -6.273 1.074 3.698 1.00 0.00 C ATOM 191 C THR A 15 -5.367 2.133 3.080 1.00 0.00 C ATOM 192 O THR A 15 -4.141 2.014 3.116 1.00 0.00 O ATOM 193 CB THR A 15 -6.404 1.311 5.204 1.00 0.00 C ATOM 194 OG1 THR A 15 -6.923 0.161 5.849 1.00 0.00 O ATOM 195 CG2 THR A 15 -7.304 2.477 5.550 1.00 0.00 C ATOM 0 H THR A 15 -4.792 -0.409 3.744 1.00 0.00 H new ATOM 0 HA THR A 15 -7.259 1.152 3.240 1.00 0.00 H new ATOM 0 HB THR A 15 -5.395 1.537 5.550 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.998 0.331 6.811 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.353 2.590 6.633 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.904 3.389 5.108 1.00 0.00 H new ATOM 0 HG23 THR A 15 -8.305 2.293 5.159 1.00 0.00 H new ATOM 203 N CYS A 16 -5.976 3.168 2.512 1.00 0.00 N ATOM 204 CA CYS A 16 -5.223 4.248 1.883 1.00 0.00 C ATOM 205 C CYS A 16 -4.909 5.350 2.889 1.00 0.00 C ATOM 206 O CYS A 16 -5.708 5.635 3.781 1.00 0.00 O ATOM 207 CB CYS A 16 -6.012 4.824 0.706 1.00 0.00 C ATOM 208 SG CYS A 16 -4.972 5.517 -0.620 1.00 0.00 S ATOM 0 H CYS A 16 -6.989 3.282 2.474 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.282 3.839 1.517 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.642 4.040 0.286 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.678 5.604 1.076 1.00 0.00 H new ATOM 213 N LEU A 17 -3.742 5.970 2.738 1.00 0.00 N ATOM 214 CA LEU A 17 -3.328 7.043 3.635 1.00 0.00 C ATOM 215 C LEU A 17 -2.606 8.149 2.869 1.00 0.00 C ATOM 216 O LEU A 17 -1.380 8.137 2.751 1.00 0.00 O ATOM 217 CB LEU A 17 -2.420 6.495 4.736 1.00 0.00 C ATOM 218 CG LEU A 17 -2.264 7.402 5.958 1.00 0.00 C ATOM 219 CD1 LEU A 17 -3.511 7.343 6.828 1.00 0.00 C ATOM 220 CD2 LEU A 17 -1.033 7.007 6.759 1.00 0.00 C ATOM 0 H LEU A 17 -3.068 5.748 2.005 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.224 7.466 4.089 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.813 5.533 5.065 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.433 6.308 4.313 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.135 8.428 5.613 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -3.383 7.994 7.693 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.374 7.673 6.250 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.671 6.319 7.166 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.937 7.662 7.625 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.133 5.975 7.094 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.146 7.101 6.133 1.00 0.00 H new ATOM 232 N ASP A 18 -3.375 9.104 2.354 1.00 0.00 N ATOM 233 CA ASP A 18 -2.812 10.220 1.600 1.00 0.00 C ATOM 234 C ASP A 18 -2.477 11.387 2.524 1.00 0.00 C ATOM 235 O ASP A 18 -3.122 11.582 3.553 1.00 0.00 O ATOM 236 CB ASP A 18 -3.794 10.679 0.520 1.00 0.00 C ATOM 237 CG ASP A 18 -3.224 11.782 -0.349 1.00 0.00 C ATOM 238 OD1 ASP A 18 -3.320 12.962 0.050 1.00 0.00 O ATOM 239 OD2 ASP A 18 -2.679 11.468 -1.428 1.00 0.00 O ATOM 0 H ASP A 18 -4.391 9.128 2.445 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.892 9.878 1.126 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.063 9.829 -0.107 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.711 11.030 0.993 1.00 0.00 H new ATOM 244 N GLN A 19 -1.467 12.164 2.145 1.00 0.00 N ATOM 245 CA GLN A 19 -1.047 13.315 2.936 1.00 0.00 C ATOM 246 C GLN A 19 -1.006 14.573 2.075 1.00 0.00 C ATOM 247 O GLN A 19 -1.713 15.545 2.342 1.00 0.00 O ATOM 248 CB GLN A 19 0.328 13.063 3.556 1.00 0.00 C ATOM 249 CG GLN A 19 0.266 12.420 4.933 1.00 0.00 C ATOM 250 CD GLN A 19 1.564 11.736 5.315 1.00 0.00 C ATOM 251 OE1 GLN A 19 2.618 12.369 5.372 1.00 0.00 O ATOM 252 NE2 GLN A 19 1.494 10.437 5.581 1.00 0.00 N ATOM 0 H GLN A 19 -0.924 12.017 1.294 1.00 0.00 H new ATOM 0 HA GLN A 19 -1.774 13.462 3.735 1.00 0.00 H new ATOM 0 HB2 GLN A 19 0.906 12.422 2.890 1.00 0.00 H new ATOM 0 HB3 GLN A 19 0.863 14.010 3.630 1.00 0.00 H new ATOM 0 HG2 GLN A 19 0.029 13.182 5.676 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -0.544 11.691 4.954 1.00 0.00 H new ATOM 0 HE21 GLN A 19 0.599 9.952 5.521 1.00 0.00 H new ATOM 0 HE22 GLN A 19 2.335 9.924 5.845 1.00 0.00 H new ATOM 261 N ILE A 20 -0.176 14.544 1.038 1.00 0.00 N ATOM 262 CA ILE A 20 -0.043 15.677 0.130 1.00 0.00 C ATOM 263 C ILE A 20 0.028 15.206 -1.318 1.00 0.00 C ATOM 264 O ILE A 20 -0.847 15.516 -2.126 1.00 0.00 O ATOM 265 CB ILE A 20 1.213 16.511 0.448 1.00 0.00 C ATOM 266 CG1 ILE A 20 1.279 16.825 1.945 1.00 0.00 C ATOM 267 CG2 ILE A 20 1.218 17.792 -0.371 1.00 0.00 C ATOM 268 CD1 ILE A 20 2.188 15.895 2.718 1.00 0.00 C ATOM 0 H ILE A 20 0.416 13.747 0.805 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.926 16.301 0.268 1.00 0.00 H new ATOM 0 HB ILE A 20 2.096 15.930 0.181 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.624 17.850 2.078 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.274 16.770 2.364 1.00 0.00 H new ATOM 0 HG21 ILE A 20 2.111 18.371 -0.136 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.215 17.545 -1.433 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.332 18.380 -0.133 1.00 0.00 H new ATOM 0 HD11 ILE A 20 2.186 16.176 3.771 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.832 14.870 2.616 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.202 15.968 2.325 1.00 0.00 H new ATOM 280 N GLY A 21 1.076 14.454 -1.636 1.00 0.00 N ATOM 281 CA GLY A 21 1.244 13.946 -2.985 1.00 0.00 C ATOM 282 C GLY A 21 1.552 12.460 -3.020 1.00 0.00 C ATOM 283 O GLY A 21 1.801 11.899 -4.087 1.00 0.00 O ATOM 0 H GLY A 21 1.813 14.187 -0.983 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.336 14.138 -3.556 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.050 14.491 -3.476 1.00 0.00 H new ATOM 287 N GLU A 22 1.534 11.817 -1.854 1.00 0.00 N ATOM 288 CA GLU A 22 1.813 10.389 -1.767 1.00 0.00 C ATOM 289 C GLU A 22 1.065 9.757 -0.598 1.00 0.00 C ATOM 290 O GLU A 22 0.609 10.453 0.311 1.00 0.00 O ATOM 291 CB GLU A 22 3.316 10.149 -1.616 1.00 0.00 C ATOM 292 CG GLU A 22 3.691 8.678 -1.564 1.00 0.00 C ATOM 293 CD GLU A 22 5.150 8.436 -1.901 1.00 0.00 C ATOM 294 OE1 GLU A 22 6.020 9.033 -1.233 1.00 0.00 O ATOM 295 OE2 GLU A 22 5.421 7.650 -2.833 1.00 0.00 O ATOM 0 H GLU A 22 1.329 12.263 -0.960 1.00 0.00 H new ATOM 0 HA GLU A 22 1.469 9.921 -2.689 1.00 0.00 H new ATOM 0 HB2 GLU A 22 3.837 10.620 -2.450 1.00 0.00 H new ATOM 0 HB3 GLU A 22 3.665 10.637 -0.706 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.483 8.289 -0.567 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.064 8.122 -2.261 1.00 0.00 H new ATOM 302 N PHE A 23 0.942 8.434 -0.626 1.00 0.00 N ATOM 303 CA PHE A 23 0.251 7.705 0.430 1.00 0.00 C ATOM 304 C PHE A 23 0.854 6.319 0.614 1.00 0.00 C ATOM 305 O PHE A 23 1.827 5.960 -0.046 1.00 0.00 O ATOM 306 CB PHE A 23 -1.235 7.578 0.102 1.00 0.00 C ATOM 307 CG PHE A 23 -1.498 7.039 -1.270 1.00 0.00 C ATOM 308 CD1 PHE A 23 -1.558 5.674 -1.492 1.00 0.00 C ATOM 309 CD2 PHE A 23 -1.686 7.899 -2.337 1.00 0.00 C ATOM 310 CE1 PHE A 23 -1.801 5.177 -2.756 1.00 0.00 C ATOM 311 CE2 PHE A 23 -1.930 7.410 -3.603 1.00 0.00 C ATOM 312 CZ PHE A 23 -1.987 6.045 -3.815 1.00 0.00 C ATOM 0 H PHE A 23 1.313 7.844 -1.371 1.00 0.00 H new ATOM 0 HA PHE A 23 0.368 8.264 1.358 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -1.707 6.926 0.837 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.705 8.557 0.196 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -1.413 4.991 -0.668 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -1.641 8.966 -2.177 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -1.846 4.110 -2.918 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -2.076 8.092 -4.427 1.00 0.00 H new ATOM 0 HZ PHE A 23 -2.176 5.658 -4.805 1.00 0.00 H new ATOM 322 N GLN A 24 0.262 5.541 1.513 1.00 0.00 N ATOM 323 CA GLN A 24 0.734 4.190 1.778 1.00 0.00 C ATOM 324 C GLN A 24 -0.437 3.252 2.051 1.00 0.00 C ATOM 325 O GLN A 24 -1.391 3.616 2.740 1.00 0.00 O ATOM 326 CB GLN A 24 1.699 4.185 2.966 1.00 0.00 C ATOM 327 CG GLN A 24 3.109 4.626 2.605 1.00 0.00 C ATOM 328 CD GLN A 24 3.515 5.915 3.294 1.00 0.00 C ATOM 329 OE1 GLN A 24 4.642 6.051 3.768 1.00 0.00 O ATOM 330 NE2 GLN A 24 2.593 6.871 3.351 1.00 0.00 N ATOM 0 H GLN A 24 -0.545 5.824 2.069 1.00 0.00 H new ATOM 0 HA GLN A 24 1.262 3.835 0.893 1.00 0.00 H new ATOM 0 HB2 GLN A 24 1.309 4.842 3.743 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.738 3.181 3.388 1.00 0.00 H new ATOM 0 HG2 GLN A 24 3.812 3.838 2.875 1.00 0.00 H new ATOM 0 HG3 GLN A 24 3.178 4.759 1.525 1.00 0.00 H new ATOM 0 HE21 GLN A 24 1.671 6.715 2.944 1.00 0.00 H new ATOM 0 HE22 GLN A 24 2.808 7.761 3.801 1.00 0.00 H new ATOM 339 N CYS A 25 -0.358 2.045 1.502 1.00 0.00 N ATOM 340 CA CYS A 25 -1.410 1.053 1.680 1.00 0.00 C ATOM 341 C CYS A 25 -1.103 0.133 2.858 1.00 0.00 C ATOM 342 O CYS A 25 -0.053 -0.508 2.899 1.00 0.00 O ATOM 343 CB CYS A 25 -1.576 0.222 0.406 1.00 0.00 C ATOM 344 SG CYS A 25 -2.671 0.975 -0.841 1.00 0.00 S ATOM 0 H CYS A 25 0.425 1.730 0.929 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.339 1.583 1.888 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.594 0.060 -0.039 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.970 -0.758 0.674 1.00 0.00 H new ATOM 349 N ILE A 26 -2.028 0.068 3.811 1.00 0.00 N ATOM 350 CA ILE A 26 -1.856 -0.782 4.983 1.00 0.00 C ATOM 351 C ILE A 26 -2.422 -2.172 4.723 1.00 0.00 C ATOM 352 O ILE A 26 -3.596 -2.319 4.386 1.00 0.00 O ATOM 353 CB ILE A 26 -2.541 -0.183 6.225 1.00 0.00 C ATOM 354 CG1 ILE A 26 -2.144 1.285 6.393 1.00 0.00 C ATOM 355 CG2 ILE A 26 -2.178 -0.984 7.465 1.00 0.00 C ATOM 356 CD1 ILE A 26 -0.654 1.493 6.552 1.00 0.00 C ATOM 0 H ILE A 26 -2.902 0.593 3.794 1.00 0.00 H new ATOM 0 HA ILE A 26 -0.785 -0.850 5.175 1.00 0.00 H new ATOM 0 HB ILE A 26 -3.621 -0.233 6.089 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -2.491 1.848 5.527 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -2.655 1.694 7.265 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.669 -0.549 8.336 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.506 -2.016 7.341 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -1.098 -0.962 7.609 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -0.445 2.557 6.666 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.304 0.958 7.435 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.138 1.115 5.670 1.00 0.00 H new ATOM 368 N CYS A 27 -1.579 -3.188 4.867 1.00 0.00 N ATOM 369 CA CYS A 27 -1.998 -4.565 4.628 1.00 0.00 C ATOM 370 C CYS A 27 -1.627 -5.471 5.801 1.00 0.00 C ATOM 371 O CYS A 27 -1.298 -4.997 6.888 1.00 0.00 O ATOM 372 CB CYS A 27 -1.358 -5.079 3.338 1.00 0.00 C ATOM 373 SG CYS A 27 0.463 -5.130 3.386 1.00 0.00 S ATOM 0 H CYS A 27 -0.604 -3.085 5.147 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.083 -4.582 4.527 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.734 -6.081 3.132 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.672 -4.444 2.510 1.00 0.00 H new ATOM 378 N MET A 28 -1.690 -6.780 5.568 1.00 0.00 N ATOM 379 CA MET A 28 -1.371 -7.762 6.598 1.00 0.00 C ATOM 380 C MET A 28 0.115 -8.121 6.574 1.00 0.00 C ATOM 381 O MET A 28 0.649 -8.481 5.527 1.00 0.00 O ATOM 382 CB MET A 28 -2.200 -9.032 6.382 1.00 0.00 C ATOM 383 CG MET A 28 -3.441 -9.114 7.253 1.00 0.00 C ATOM 384 SD MET A 28 -3.065 -9.131 9.019 1.00 0.00 S ATOM 385 CE MET A 28 -1.588 -10.148 9.059 1.00 0.00 C ATOM 0 H MET A 28 -1.960 -7.185 4.672 1.00 0.00 H new ATOM 0 HA MET A 28 -1.609 -7.323 7.567 1.00 0.00 H new ATOM 0 HB2 MET A 28 -2.499 -9.085 5.335 1.00 0.00 H new ATOM 0 HB3 MET A 28 -1.572 -9.901 6.579 1.00 0.00 H new ATOM 0 HG2 MET A 28 -4.089 -8.265 7.033 1.00 0.00 H new ATOM 0 HG3 MET A 28 -3.999 -10.015 6.997 1.00 0.00 H new ATOM 0 HE1 MET A 28 -1.272 -10.290 10.092 1.00 0.00 H new ATOM 0 HE2 MET A 28 -1.801 -11.117 8.608 1.00 0.00 H new ATOM 0 HE3 MET A 28 -0.792 -9.655 8.501 1.00 0.00 H new ATOM 395 N PRO A 29 0.802 -8.041 7.732 1.00 0.00 N ATOM 396 CA PRO A 29 2.224 -8.374 7.839 1.00 0.00 C ATOM 397 C PRO A 29 2.590 -9.615 7.029 1.00 0.00 C ATOM 398 O PRO A 29 2.473 -10.741 7.510 1.00 0.00 O ATOM 399 CB PRO A 29 2.422 -8.638 9.344 1.00 0.00 C ATOM 400 CG PRO A 29 1.076 -8.469 9.978 1.00 0.00 C ATOM 401 CD PRO A 29 0.266 -7.635 9.032 1.00 0.00 C ATOM 0 HA PRO A 29 2.858 -7.578 7.447 1.00 0.00 H new ATOM 0 HB2 PRO A 29 2.810 -9.642 9.515 1.00 0.00 H new ATOM 0 HB3 PRO A 29 3.143 -7.941 9.770 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.602 -9.436 10.147 1.00 0.00 H new ATOM 0 HG3 PRO A 29 1.162 -7.982 10.949 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -0.801 -7.843 9.116 1.00 0.00 H new ATOM 0 HD3 PRO A 29 0.398 -6.568 9.213 1.00 0.00 H new ATOM 409 N GLY A 30 3.025 -9.397 5.794 1.00 0.00 N ATOM 410 CA GLY A 30 3.393 -10.502 4.929 1.00 0.00 C ATOM 411 C GLY A 30 3.071 -10.227 3.472 1.00 0.00 C ATOM 412 O GLY A 30 3.613 -10.876 2.576 1.00 0.00 O ATOM 0 H GLY A 30 3.130 -8.473 5.375 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.460 -10.701 5.031 1.00 0.00 H new ATOM 0 HA3 GLY A 30 2.869 -11.402 5.251 1.00 0.00 H new ATOM 416 N TYR A 31 2.188 -9.259 3.232 1.00 0.00 N ATOM 417 CA TYR A 31 1.798 -8.896 1.875 1.00 0.00 C ATOM 418 C TYR A 31 2.721 -7.812 1.328 1.00 0.00 C ATOM 419 O TYR A 31 2.523 -6.624 1.590 1.00 0.00 O ATOM 420 CB TYR A 31 0.345 -8.406 1.849 1.00 0.00 C ATOM 421 CG TYR A 31 -0.682 -9.490 2.108 1.00 0.00 C ATOM 422 CD1 TYR A 31 -0.465 -10.800 1.696 1.00 0.00 C ATOM 423 CD2 TYR A 31 -1.873 -9.200 2.764 1.00 0.00 C ATOM 424 CE1 TYR A 31 -1.403 -11.788 1.929 1.00 0.00 C ATOM 425 CE2 TYR A 31 -2.816 -10.183 3.001 1.00 0.00 C ATOM 426 CZ TYR A 31 -2.575 -11.474 2.582 1.00 0.00 C ATOM 427 OH TYR A 31 -3.512 -12.455 2.815 1.00 0.00 O ATOM 0 H TYR A 31 1.730 -8.713 3.962 1.00 0.00 H new ATOM 0 HA TYR A 31 1.883 -9.782 1.245 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.225 -7.621 2.596 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.143 -7.955 0.878 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.453 -11.050 1.185 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -2.065 -8.190 3.094 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.218 -12.800 1.601 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -3.736 -9.941 3.512 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.280 -12.069 3.286 1.00 0.00 H new ATOM 437 N GLU A 32 3.733 -8.227 0.572 1.00 0.00 N ATOM 438 CA GLU A 32 4.691 -7.291 -0.008 1.00 0.00 C ATOM 439 C GLU A 32 4.232 -6.818 -1.384 1.00 0.00 C ATOM 440 O GLU A 32 3.134 -7.147 -1.831 1.00 0.00 O ATOM 441 CB GLU A 32 6.073 -7.943 -0.109 1.00 0.00 C ATOM 442 CG GLU A 32 7.008 -7.567 1.030 1.00 0.00 C ATOM 443 CD GLU A 32 7.254 -8.718 1.987 1.00 0.00 C ATOM 444 OE1 GLU A 32 7.906 -9.701 1.578 1.00 0.00 O ATOM 445 OE2 GLU A 32 6.794 -8.636 3.145 1.00 0.00 O ATOM 0 H GLU A 32 3.911 -9.206 0.347 1.00 0.00 H new ATOM 0 HA GLU A 32 4.754 -6.422 0.647 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.954 -9.026 -0.128 1.00 0.00 H new ATOM 0 HB3 GLU A 32 6.533 -7.656 -1.055 1.00 0.00 H new ATOM 0 HG2 GLU A 32 7.960 -7.232 0.618 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.585 -6.726 1.580 1.00 0.00 H new ATOM 452 N GLY A 33 5.084 -6.042 -2.049 1.00 0.00 N ATOM 453 CA GLY A 33 4.753 -5.532 -3.368 1.00 0.00 C ATOM 454 C GLY A 33 4.727 -4.016 -3.408 1.00 0.00 C ATOM 455 O GLY A 33 5.312 -3.356 -2.550 1.00 0.00 O ATOM 0 H GLY A 33 5.998 -5.757 -1.697 1.00 0.00 H new ATOM 0 HA2 GLY A 33 5.481 -5.900 -4.091 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.780 -5.918 -3.671 1.00 0.00 H new ATOM 459 N VAL A 34 4.043 -3.463 -4.404 1.00 0.00 N ATOM 460 CA VAL A 34 3.941 -2.015 -4.548 1.00 0.00 C ATOM 461 C VAL A 34 2.730 -1.482 -3.793 1.00 0.00 C ATOM 462 O VAL A 34 2.774 -0.397 -3.213 1.00 0.00 O ATOM 463 CB VAL A 34 3.834 -1.599 -6.027 1.00 0.00 C ATOM 464 CG1 VAL A 34 5.172 -1.769 -6.729 1.00 0.00 C ATOM 465 CG2 VAL A 34 2.748 -2.397 -6.731 1.00 0.00 C ATOM 0 H VAL A 34 3.552 -3.995 -5.123 1.00 0.00 H new ATOM 0 HA VAL A 34 4.852 -1.588 -4.128 1.00 0.00 H new ATOM 0 HB VAL A 34 3.561 -0.545 -6.068 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.076 -1.470 -7.773 1.00 0.00 H new ATOM 0 HG12 VAL A 34 5.921 -1.146 -6.240 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.480 -2.813 -6.678 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.688 -2.088 -7.775 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.986 -3.459 -6.680 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.790 -2.216 -6.244 1.00 0.00 H new ATOM 475 N TYR A 35 1.653 -2.257 -3.799 1.00 0.00 N ATOM 476 CA TYR A 35 0.427 -1.874 -3.111 1.00 0.00 C ATOM 477 C TYR A 35 -0.021 -2.978 -2.160 1.00 0.00 C ATOM 478 O TYR A 35 -1.214 -3.155 -1.914 1.00 0.00 O ATOM 479 CB TYR A 35 -0.680 -1.572 -4.124 1.00 0.00 C ATOM 480 CG TYR A 35 -0.658 -0.152 -4.643 1.00 0.00 C ATOM 481 CD1 TYR A 35 -0.452 0.922 -3.783 1.00 0.00 C ATOM 482 CD2 TYR A 35 -0.841 0.118 -5.994 1.00 0.00 C ATOM 483 CE1 TYR A 35 -0.431 2.221 -4.255 1.00 0.00 C ATOM 484 CE2 TYR A 35 -0.821 1.415 -6.473 1.00 0.00 C ATOM 485 CZ TYR A 35 -0.615 2.462 -5.600 1.00 0.00 C ATOM 486 OH TYR A 35 -0.594 3.754 -6.073 1.00 0.00 O ATOM 0 H TYR A 35 1.604 -3.158 -4.275 1.00 0.00 H new ATOM 0 HA TYR A 35 0.627 -0.974 -2.530 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.587 -2.259 -4.966 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.647 -1.765 -3.660 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.306 0.738 -2.729 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -1.002 -0.699 -6.682 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -0.271 3.043 -3.573 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -0.966 1.607 -7.526 1.00 0.00 H new ATOM 0 HH TYR A 35 -0.870 4.368 -5.360 1.00 0.00 H new ATOM 496 N CYS A 36 0.948 -3.719 -1.628 1.00 0.00 N ATOM 497 CA CYS A 36 0.660 -4.809 -0.703 1.00 0.00 C ATOM 498 C CYS A 36 -0.169 -5.896 -1.381 1.00 0.00 C ATOM 499 O CYS A 36 -1.376 -5.997 -1.162 1.00 0.00 O ATOM 500 CB CYS A 36 -0.077 -4.279 0.528 1.00 0.00 C ATOM 501 SG CYS A 36 1.018 -3.844 1.917 1.00 0.00 S ATOM 0 H CYS A 36 1.940 -3.583 -1.823 1.00 0.00 H new ATOM 0 HA CYS A 36 1.608 -5.246 -0.389 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.653 -3.398 0.243 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.791 -5.031 0.863 1.00 0.00 H new ATOM 506 N GLU A 37 0.488 -6.708 -2.203 1.00 0.00 N ATOM 507 CA GLU A 37 -0.188 -7.789 -2.911 1.00 0.00 C ATOM 508 C GLU A 37 0.770 -8.947 -3.179 1.00 0.00 C ATOM 509 O GLU A 37 0.755 -9.541 -4.257 1.00 0.00 O ATOM 510 CB GLU A 37 -0.774 -7.277 -4.229 1.00 0.00 C ATOM 511 CG GLU A 37 0.180 -6.400 -5.025 1.00 0.00 C ATOM 512 CD GLU A 37 1.112 -7.206 -5.909 1.00 0.00 C ATOM 513 OE1 GLU A 37 0.668 -8.241 -6.450 1.00 0.00 O ATOM 514 OE2 GLU A 37 2.283 -6.801 -6.060 1.00 0.00 O ATOM 0 H GLU A 37 1.487 -6.638 -2.395 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.999 -8.152 -2.280 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.066 -8.130 -4.842 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.681 -6.712 -4.017 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -0.396 -5.711 -5.643 1.00 0.00 H new ATOM 0 HG3 GLU A 37 0.770 -5.794 -4.337 1.00 0.00 H new ATOM 521 N ILE A 38 1.600 -9.263 -2.190 1.00 0.00 N ATOM 522 CA ILE A 38 2.562 -10.350 -2.316 1.00 0.00 C ATOM 523 C ILE A 38 2.714 -11.102 -0.998 1.00 0.00 C ATOM 524 O ILE A 38 1.865 -11.917 -0.635 1.00 0.00 O ATOM 525 CB ILE A 38 3.944 -9.831 -2.761 1.00 0.00 C ATOM 526 CG1 ILE A 38 3.804 -8.948 -4.004 1.00 0.00 C ATOM 527 CG2 ILE A 38 4.888 -10.995 -3.031 1.00 0.00 C ATOM 528 CD1 ILE A 38 3.387 -9.710 -5.244 1.00 0.00 C ATOM 0 H ILE A 38 1.625 -8.780 -1.292 1.00 0.00 H new ATOM 0 HA ILE A 38 2.176 -11.028 -3.077 1.00 0.00 H new ATOM 0 HB ILE A 38 4.366 -9.229 -1.957 1.00 0.00 H new ATOM 0 HG12 ILE A 38 3.071 -8.167 -3.804 1.00 0.00 H new ATOM 0 HG13 ILE A 38 4.755 -8.451 -4.196 1.00 0.00 H new ATOM 0 HG21 ILE A 38 5.859 -10.611 -3.344 1.00 0.00 H new ATOM 0 HG22 ILE A 38 5.007 -11.585 -2.122 1.00 0.00 H new ATOM 0 HG23 ILE A 38 4.475 -11.623 -3.820 1.00 0.00 H new ATOM 0 HD11 ILE A 38 3.308 -9.021 -6.085 1.00 0.00 H new ATOM 0 HD12 ILE A 38 4.132 -10.474 -5.469 1.00 0.00 H new ATOM 0 HD13 ILE A 38 2.421 -10.185 -5.072 1.00 0.00 H new TER 540 ILE A 38