USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 164 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 Set 1.1: A 9 CYS SG : rot 124:sc= 0.209 USER MOD Set 1.2: A 12 CYS SG : rot -67:sc= -2.64! USER MOD Set 1.3: A 16 ASN : amide:sc= -1.75! C(o=-2.6!,f=-7.9!) USER MOD Set 1.4: A 23 CYS SG : rot 2:sc= 1.3 USER MOD Set 1.5: A 26 CYS SG : rot -70:sc= -0.82 USER MOD Set 1.6: A 28 THR OG1 : rot 93:sc= 1.05 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0212) USER MOD ----------------------------------------------------------------- ATOM 98 N TRP A 7 -3.529 -2.295 5.269 1.00 0.00 N ATOM 99 CA TRP A 7 -2.424 -3.136 5.713 1.00 0.00 C ATOM 100 C TRP A 7 -1.286 -2.289 6.272 1.00 0.00 C ATOM 101 O TRP A 7 -0.911 -1.274 5.687 1.00 0.00 O ATOM 102 CB TRP A 7 -1.914 -3.998 4.557 1.00 0.00 C ATOM 103 CG TRP A 7 -1.677 -3.220 3.297 1.00 0.00 C ATOM 104 CD1 TRP A 7 -2.625 -2.717 2.453 1.00 0.00 C ATOM 105 CD2 TRP A 7 -0.408 -2.859 2.739 1.00 0.00 C ATOM 106 NE1 TRP A 7 -2.024 -2.065 1.404 1.00 0.00 N ATOM 107 CE2 TRP A 7 -0.663 -2.138 1.556 1.00 0.00 C ATOM 108 CE3 TRP A 7 0.918 -3.074 3.124 1.00 0.00 C ATOM 109 CZ2 TRP A 7 0.358 -1.632 0.758 1.00 0.00 C ATOM 110 CZ3 TRP A 7 1.932 -2.572 2.330 1.00 0.00 C ATOM 111 CH2 TRP A 7 1.648 -1.857 1.158 1.00 0.00 C ATOM 0 HA TRP A 7 -2.792 -3.787 6.506 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -0.985 -4.483 4.857 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.636 -4.789 4.357 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -3.692 -2.817 2.590 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.511 -1.602 0.637 1.00 0.00 H new ATOM 0 HE3 TRP A 7 1.146 -3.623 4.026 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 0.141 -1.081 -0.145 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 2.960 -2.733 2.617 1.00 0.00 H new ATOM 0 HH2 TRP A 7 2.462 -1.476 0.559 1.00 0.00 H new ATOM 122 N ASP A 8 -0.741 -2.713 7.407 1.00 0.00 N ATOM 123 CA ASP A 8 0.355 -1.993 8.045 1.00 0.00 C ATOM 124 C ASP A 8 1.701 -2.599 7.657 1.00 0.00 C ATOM 125 O ASP A 8 1.832 -3.817 7.531 1.00 0.00 O ATOM 126 CB ASP A 8 0.192 -2.014 9.565 1.00 0.00 C ATOM 127 CG ASP A 8 -1.218 -1.663 10.001 1.00 0.00 C ATOM 128 OD1 ASP A 8 -2.169 -2.292 9.493 1.00 0.00 O ATOM 129 OD2 ASP A 8 -1.369 -0.758 10.849 1.00 0.00 O ATOM 0 H ASP A 8 -1.040 -3.552 7.904 1.00 0.00 H new ATOM 0 HA ASP A 8 0.328 -0.960 7.699 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.450 -3.004 9.942 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.894 -1.310 10.013 1.00 0.00 H new ATOM 134 N CYS A 9 2.697 -1.741 7.469 1.00 0.00 N ATOM 135 CA CYS A 9 4.034 -2.190 7.094 1.00 0.00 C ATOM 136 C CYS A 9 4.681 -2.979 8.230 1.00 0.00 C ATOM 137 O CYS A 9 4.156 -3.029 9.342 1.00 0.00 O ATOM 138 CB CYS A 9 4.911 -0.993 6.725 1.00 0.00 C ATOM 139 SG CYS A 9 6.290 -1.399 5.606 1.00 0.00 S ATOM 0 H CYS A 9 2.605 -0.730 7.570 1.00 0.00 H new ATOM 0 HA CYS A 9 3.941 -2.845 6.227 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.289 -0.231 6.256 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.315 -0.557 7.639 1.00 0.00 H new ATOM 0 HG CYS A 9 6.225 -0.648 4.547 1.00 0.00 H new ATOM 144 N ASP A 10 5.823 -3.591 7.939 1.00 0.00 N ATOM 145 CA ASP A 10 6.543 -4.376 8.936 1.00 0.00 C ATOM 146 C ASP A 10 8.010 -3.958 9.001 1.00 0.00 C ATOM 147 O ASP A 10 8.796 -4.526 9.759 1.00 0.00 O ATOM 148 CB ASP A 10 6.439 -5.867 8.614 1.00 0.00 C ATOM 149 CG ASP A 10 6.900 -6.741 9.764 1.00 0.00 C ATOM 150 OD1 ASP A 10 6.333 -6.616 10.869 1.00 0.00 O ATOM 151 OD2 ASP A 10 7.829 -7.551 9.558 1.00 0.00 O ATOM 0 H ASP A 10 6.270 -3.559 7.023 1.00 0.00 H new ATOM 0 HA ASP A 10 6.087 -4.189 9.908 1.00 0.00 H new ATOM 0 HB2 ASP A 10 5.406 -6.111 8.367 1.00 0.00 H new ATOM 0 HB3 ASP A 10 7.038 -6.088 7.731 1.00 0.00 H new ATOM 156 N THR A 11 8.371 -2.960 8.200 1.00 0.00 N ATOM 157 CA THR A 11 9.742 -2.467 8.165 1.00 0.00 C ATOM 158 C THR A 11 9.806 -0.993 8.545 1.00 0.00 C ATOM 159 O THR A 11 10.578 -0.600 9.420 1.00 0.00 O ATOM 160 CB THR A 11 10.371 -2.654 6.770 1.00 0.00 C ATOM 161 OG1 THR A 11 10.728 -4.026 6.574 1.00 0.00 O ATOM 162 CG2 THR A 11 11.602 -1.776 6.609 1.00 0.00 C ATOM 0 H THR A 11 7.733 -2.478 7.567 1.00 0.00 H new ATOM 0 HA THR A 11 10.307 -3.051 8.892 1.00 0.00 H new ATOM 0 HB THR A 11 9.635 -2.360 6.022 1.00 0.00 H new ATOM 0 HG1 THR A 11 11.125 -4.137 5.685 1.00 0.00 H new ATOM 0 HG21 THR A 11 12.028 -1.925 5.617 1.00 0.00 H new ATOM 0 HG22 THR A 11 11.321 -0.730 6.729 1.00 0.00 H new ATOM 0 HG23 THR A 11 12.340 -2.043 7.365 1.00 0.00 H new ATOM 170 N CYS A 12 8.990 -0.180 7.882 1.00 0.00 N ATOM 171 CA CYS A 12 8.954 1.253 8.151 1.00 0.00 C ATOM 172 C CYS A 12 7.780 1.606 9.060 1.00 0.00 C ATOM 173 O CYS A 12 7.673 2.734 9.542 1.00 0.00 O ATOM 174 CB CYS A 12 8.853 2.036 6.840 1.00 0.00 C ATOM 175 SG CYS A 12 7.143 2.361 6.298 1.00 0.00 S ATOM 0 H CYS A 12 8.345 -0.489 7.155 1.00 0.00 H new ATOM 0 HA CYS A 12 9.879 1.526 8.659 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.373 2.987 6.956 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.372 1.482 6.058 1.00 0.00 H new ATOM 0 HG CYS A 12 6.567 1.239 5.981 1.00 0.00 H new ATOM 180 N LEU A 13 6.903 0.635 9.288 1.00 0.00 N ATOM 181 CA LEU A 13 5.736 0.842 10.139 1.00 0.00 C ATOM 182 C LEU A 13 4.845 1.949 9.582 1.00 0.00 C ATOM 183 O LEU A 13 4.905 3.093 10.032 1.00 0.00 O ATOM 184 CB LEU A 13 6.175 1.193 11.562 1.00 0.00 C ATOM 185 CG LEU A 13 6.424 0.010 12.498 1.00 0.00 C ATOM 186 CD1 LEU A 13 7.850 -0.496 12.351 1.00 0.00 C ATOM 187 CD2 LEU A 13 6.142 0.403 13.941 1.00 0.00 C ATOM 0 H LEU A 13 6.977 -0.304 8.896 1.00 0.00 H new ATOM 0 HA LEU A 13 5.163 -0.085 10.160 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.090 1.783 11.504 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.412 1.830 12.009 1.00 0.00 H new ATOM 0 HG LEU A 13 5.744 -0.796 12.222 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.009 -1.338 13.025 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.018 -0.817 11.323 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.547 0.304 12.600 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.324 -0.451 14.593 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.797 1.226 14.229 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.102 0.717 14.036 1.00 0.00 H new ATOM 199 N VAL A 14 4.019 1.599 8.603 1.00 0.00 N ATOM 200 CA VAL A 14 3.113 2.560 7.986 1.00 0.00 C ATOM 201 C VAL A 14 1.905 1.862 7.371 1.00 0.00 C ATOM 202 O VAL A 14 2.042 0.836 6.705 1.00 0.00 O ATOM 203 CB VAL A 14 3.825 3.384 6.898 1.00 0.00 C ATOM 204 CG1 VAL A 14 2.827 4.254 6.147 1.00 0.00 C ATOM 205 CG2 VAL A 14 4.930 4.232 7.509 1.00 0.00 C ATOM 0 H VAL A 14 3.958 0.656 8.219 1.00 0.00 H new ATOM 0 HA VAL A 14 2.777 3.230 8.777 1.00 0.00 H new ATOM 0 HB VAL A 14 4.279 2.696 6.185 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.349 4.829 5.382 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.075 3.621 5.675 1.00 0.00 H new ATOM 0 HG13 VAL A 14 2.341 4.936 6.845 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.422 4.808 6.725 1.00 0.00 H new ATOM 0 HG22 VAL A 14 4.502 4.913 8.245 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.659 3.584 7.996 1.00 0.00 H new ATOM 215 N GLN A 15 0.723 2.425 7.600 1.00 0.00 N ATOM 216 CA GLN A 15 -0.510 1.857 7.068 1.00 0.00 C ATOM 217 C GLN A 15 -0.745 2.314 5.632 1.00 0.00 C ATOM 218 O GLN A 15 -0.409 3.440 5.266 1.00 0.00 O ATOM 219 CB GLN A 15 -1.699 2.252 7.944 1.00 0.00 C ATOM 220 CG GLN A 15 -1.971 1.277 9.078 1.00 0.00 C ATOM 221 CD GLN A 15 -3.228 1.619 9.852 1.00 0.00 C ATOM 222 OE1 GLN A 15 -4.267 0.978 9.688 1.00 0.00 O ATOM 223 NE2 GLN A 15 -3.141 2.634 10.705 1.00 0.00 N ATOM 0 H GLN A 15 0.593 3.274 8.150 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.411 0.771 7.072 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.518 3.242 8.363 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.590 2.328 7.320 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.062 0.269 8.672 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.120 1.271 9.759 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.260 3.138 10.810 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.955 2.909 11.255 1.00 0.00 H new ATOM 232 N ASN A 16 -1.326 1.433 4.823 1.00 0.00 N ATOM 233 CA ASN A 16 -1.606 1.746 3.427 1.00 0.00 C ATOM 234 C ASN A 16 -2.921 1.114 2.980 1.00 0.00 C ATOM 235 O ASN A 16 -3.323 0.069 3.488 1.00 0.00 O ATOM 236 CB ASN A 16 -0.463 1.258 2.534 1.00 0.00 C ATOM 237 CG ASN A 16 0.875 1.270 3.248 1.00 0.00 C ATOM 238 OD1 ASN A 16 1.768 2.044 2.903 1.00 0.00 O ATOM 239 ND2 ASN A 16 1.019 0.409 4.248 1.00 0.00 N ATOM 0 H ASN A 16 -1.612 0.497 5.111 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.694 2.828 3.334 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.680 0.246 2.192 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.404 1.889 1.647 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.897 0.370 4.765 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.251 -0.214 4.499 1.00 0.00 H new ATOM 246 N LYS A 17 -3.586 1.757 2.026 1.00 0.00 N ATOM 247 CA LYS A 17 -4.854 1.259 1.509 1.00 0.00 C ATOM 248 C LYS A 17 -4.660 -0.065 0.774 1.00 0.00 C ATOM 249 O LYS A 17 -3.628 -0.309 0.149 1.00 0.00 O ATOM 250 CB LYS A 17 -5.485 2.288 0.568 1.00 0.00 C ATOM 251 CG LYS A 17 -4.900 2.270 -0.834 1.00 0.00 C ATOM 252 CD LYS A 17 -5.731 3.101 -1.796 1.00 0.00 C ATOM 253 CE LYS A 17 -5.038 3.259 -3.140 1.00 0.00 C ATOM 254 NZ LYS A 17 -3.960 4.285 -3.091 1.00 0.00 N ATOM 0 H LYS A 17 -3.267 2.625 1.595 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.521 1.092 2.355 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.557 2.103 0.507 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.357 3.283 0.993 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.880 2.653 -0.808 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.845 1.242 -1.193 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.703 2.629 -1.940 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.915 4.084 -1.363 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.615 2.302 -3.445 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.772 3.539 -3.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.512 4.363 -4.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.367 5.204 -2.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.247 4.006 -2.388 1.00 0.00 H new ATOM 268 N PRO A 18 -5.674 -0.939 0.850 1.00 0.00 N ATOM 269 CA PRO A 18 -5.639 -2.250 0.197 1.00 0.00 C ATOM 270 C PRO A 18 -5.715 -2.144 -1.322 1.00 0.00 C ATOM 271 O PRO A 18 -5.523 -3.130 -2.032 1.00 0.00 O ATOM 272 CB PRO A 18 -6.883 -2.954 0.746 1.00 0.00 C ATOM 273 CG PRO A 18 -7.809 -1.848 1.122 1.00 0.00 C ATOM 274 CD PRO A 18 -6.935 -0.713 1.578 1.00 0.00 C ATOM 0 HA PRO A 18 -4.708 -2.780 0.399 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.331 -3.608 -0.002 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.638 -3.576 1.607 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -8.425 -1.550 0.274 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.488 -2.160 1.915 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.373 0.255 1.333 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.784 -0.730 2.657 1.00 0.00 H new ATOM 282 N GLU A 19 -5.995 -0.941 -1.813 1.00 0.00 N ATOM 283 CA GLU A 19 -6.095 -0.707 -3.249 1.00 0.00 C ATOM 284 C GLU A 19 -4.730 -0.373 -3.843 1.00 0.00 C ATOM 285 O GLU A 19 -4.581 -0.266 -5.060 1.00 0.00 O ATOM 286 CB GLU A 19 -7.081 0.427 -3.536 1.00 0.00 C ATOM 287 CG GLU A 19 -8.208 0.526 -2.521 1.00 0.00 C ATOM 288 CD GLU A 19 -9.231 1.583 -2.887 1.00 0.00 C ATOM 289 OE1 GLU A 19 -9.077 2.214 -3.954 1.00 0.00 O ATOM 290 OE2 GLU A 19 -10.187 1.780 -2.107 1.00 0.00 O ATOM 0 H GLU A 19 -6.157 -0.114 -1.238 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.460 -1.622 -3.716 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -6.538 1.372 -3.557 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.509 0.283 -4.528 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.704 -0.441 -2.439 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.790 0.754 -1.541 1.00 0.00 H new ATOM 297 N ALA A 20 -3.738 -0.209 -2.975 1.00 0.00 N ATOM 298 CA ALA A 20 -2.386 0.113 -3.413 1.00 0.00 C ATOM 299 C ALA A 20 -1.592 -1.154 -3.718 1.00 0.00 C ATOM 300 O ALA A 20 -2.045 -2.264 -3.435 1.00 0.00 O ATOM 301 CB ALA A 20 -1.672 0.942 -2.356 1.00 0.00 C ATOM 0 H ALA A 20 -3.845 -0.294 -1.964 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.457 0.697 -4.331 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.663 1.175 -2.697 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.221 1.868 -2.188 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.619 0.377 -1.425 1.00 0.00 H new ATOM 307 N ILE A 21 -0.410 -0.980 -4.297 1.00 0.00 N ATOM 308 CA ILE A 21 0.446 -2.109 -4.641 1.00 0.00 C ATOM 309 C ILE A 21 1.712 -2.118 -3.792 1.00 0.00 C ATOM 310 O ILE A 21 2.421 -3.123 -3.723 1.00 0.00 O ATOM 311 CB ILE A 21 0.840 -2.085 -6.129 1.00 0.00 C ATOM 312 CG1 ILE A 21 2.063 -2.972 -6.370 1.00 0.00 C ATOM 313 CG2 ILE A 21 1.115 -0.658 -6.581 1.00 0.00 C ATOM 314 CD1 ILE A 21 1.859 -4.411 -5.954 1.00 0.00 C ATOM 0 H ILE A 21 -0.022 -0.068 -4.538 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.130 -3.013 -4.441 1.00 0.00 H new ATOM 0 HB ILE A 21 0.010 -2.477 -6.716 1.00 0.00 H new ATOM 0 HG12 ILE A 21 2.320 -2.942 -7.429 1.00 0.00 H new ATOM 0 HG13 ILE A 21 2.912 -2.562 -5.824 1.00 0.00 H new ATOM 0 HG21 ILE A 21 1.392 -0.657 -7.635 1.00 0.00 H new ATOM 0 HG22 ILE A 21 0.219 -0.053 -6.441 1.00 0.00 H new ATOM 0 HG23 ILE A 21 1.931 -0.240 -5.991 1.00 0.00 H new ATOM 0 HD11 ILE A 21 2.767 -4.980 -6.154 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.632 -4.453 -4.889 1.00 0.00 H new ATOM 0 HD13 ILE A 21 1.031 -4.839 -6.519 1.00 0.00 H new ATOM 326 N LYS A 22 1.990 -0.993 -3.142 1.00 0.00 N ATOM 327 CA LYS A 22 3.169 -0.870 -2.294 1.00 0.00 C ATOM 328 C LYS A 22 2.924 0.124 -1.163 1.00 0.00 C ATOM 329 O LYS A 22 1.841 0.697 -1.051 1.00 0.00 O ATOM 330 CB LYS A 22 4.376 -0.427 -3.123 1.00 0.00 C ATOM 331 CG LYS A 22 4.125 0.829 -3.941 1.00 0.00 C ATOM 332 CD LYS A 22 5.282 1.122 -4.881 1.00 0.00 C ATOM 333 CE LYS A 22 5.255 0.213 -6.101 1.00 0.00 C ATOM 334 NZ LYS A 22 4.438 0.791 -7.204 1.00 0.00 N ATOM 0 H LYS A 22 1.414 -0.153 -3.187 1.00 0.00 H new ATOM 0 HA LYS A 22 3.375 -1.847 -1.858 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.220 -0.253 -2.456 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.662 -1.237 -3.794 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.207 0.712 -4.517 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.975 1.676 -3.272 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.237 2.163 -5.201 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.225 0.992 -4.350 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.273 0.046 -6.452 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.851 -0.760 -5.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.388 0.113 -7.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.478 0.990 -6.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.877 1.674 -7.535 1.00 0.00 H new ATOM 348 N CYS A 23 3.938 0.324 -0.327 1.00 0.00 N ATOM 349 CA CYS A 23 3.834 1.250 0.794 1.00 0.00 C ATOM 350 C CYS A 23 3.853 2.696 0.310 1.00 0.00 C ATOM 351 O CYS A 23 4.331 2.990 -0.786 1.00 0.00 O ATOM 352 CB CYS A 23 4.978 1.017 1.783 1.00 0.00 C ATOM 353 SG CYS A 23 4.563 1.420 3.510 1.00 0.00 S ATOM 0 H CYS A 23 4.841 -0.143 -0.405 1.00 0.00 H new ATOM 0 HA CYS A 23 2.884 1.066 1.297 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.284 -0.028 1.729 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.836 1.616 1.477 1.00 0.00 H new ATOM 0 HG CYS A 23 3.322 1.801 3.580 1.00 0.00 H new ATOM 358 N VAL A 24 3.327 3.598 1.134 1.00 0.00 N ATOM 359 CA VAL A 24 3.285 5.014 0.791 1.00 0.00 C ATOM 360 C VAL A 24 4.291 5.810 1.616 1.00 0.00 C ATOM 361 O VAL A 24 4.181 7.029 1.739 1.00 0.00 O ATOM 362 CB VAL A 24 1.879 5.602 1.010 1.00 0.00 C ATOM 363 CG1 VAL A 24 1.642 5.888 2.485 1.00 0.00 C ATOM 364 CG2 VAL A 24 1.694 6.863 0.178 1.00 0.00 C ATOM 0 H VAL A 24 2.924 3.372 2.044 1.00 0.00 H new ATOM 0 HA VAL A 24 3.543 5.092 -0.265 1.00 0.00 H new ATOM 0 HB VAL A 24 1.143 4.867 0.685 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.643 6.303 2.619 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.730 4.962 3.054 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.383 6.604 2.840 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.695 7.266 0.345 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.437 7.604 0.471 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.817 6.623 -0.878 1.00 0.00 H new ATOM 374 N ALA A 25 5.271 5.111 2.180 1.00 0.00 N ATOM 375 CA ALA A 25 6.297 5.753 2.990 1.00 0.00 C ATOM 376 C ALA A 25 7.682 5.205 2.659 1.00 0.00 C ATOM 377 O ALA A 25 8.658 5.952 2.600 1.00 0.00 O ATOM 378 CB ALA A 25 5.995 5.565 4.470 1.00 0.00 C ATOM 0 H ALA A 25 5.375 4.100 2.090 1.00 0.00 H new ATOM 0 HA ALA A 25 6.291 6.818 2.760 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.770 6.050 5.064 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.028 6.010 4.703 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.971 4.501 4.704 1.00 0.00 H new ATOM 384 N CYS A 26 7.758 3.896 2.441 1.00 0.00 N ATOM 385 CA CYS A 26 9.023 3.247 2.115 1.00 0.00 C ATOM 386 C CYS A 26 8.971 2.621 0.725 1.00 0.00 C ATOM 387 O CYS A 26 9.997 2.225 0.174 1.00 0.00 O ATOM 388 CB CYS A 26 9.353 2.177 3.157 1.00 0.00 C ATOM 389 SG CYS A 26 8.378 0.648 2.988 1.00 0.00 S ATOM 0 H CYS A 26 6.959 3.264 2.484 1.00 0.00 H new ATOM 0 HA CYS A 26 9.805 4.006 2.122 1.00 0.00 H new ATOM 0 HB2 CYS A 26 10.412 1.930 3.085 1.00 0.00 H new ATOM 0 HB3 CYS A 26 9.189 2.591 4.152 1.00 0.00 H new ATOM 0 HG CYS A 26 7.145 0.880 3.329 1.00 0.00 H new ATOM 394 N GLU A 27 7.768 2.536 0.165 1.00 0.00 N ATOM 395 CA GLU A 27 7.583 1.957 -1.160 1.00 0.00 C ATOM 396 C GLU A 27 7.796 0.447 -1.130 1.00 0.00 C ATOM 397 O GLU A 27 8.340 -0.135 -2.070 1.00 0.00 O ATOM 398 CB GLU A 27 8.546 2.600 -2.160 1.00 0.00 C ATOM 399 CG GLU A 27 8.685 4.103 -1.993 1.00 0.00 C ATOM 400 CD GLU A 27 10.057 4.610 -2.390 1.00 0.00 C ATOM 401 OE1 GLU A 27 11.041 3.865 -2.203 1.00 0.00 O ATOM 402 OE2 GLU A 27 10.147 5.752 -2.889 1.00 0.00 O ATOM 0 H GLU A 27 6.908 2.860 0.608 1.00 0.00 H new ATOM 0 HA GLU A 27 6.558 2.154 -1.475 1.00 0.00 H new ATOM 0 HB2 GLU A 27 9.528 2.139 -2.053 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.202 2.386 -3.172 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.928 4.603 -2.597 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.490 4.369 -0.954 1.00 0.00 H new ATOM 409 N THR A 28 7.364 -0.184 -0.042 1.00 0.00 N ATOM 410 CA THR A 28 7.509 -1.625 0.114 1.00 0.00 C ATOM 411 C THR A 28 6.518 -2.376 -0.768 1.00 0.00 C ATOM 412 O THR A 28 5.391 -1.934 -0.991 1.00 0.00 O ATOM 413 CB THR A 28 7.304 -2.056 1.578 1.00 0.00 C ATOM 414 OG1 THR A 28 8.570 -2.339 2.187 1.00 0.00 O ATOM 415 CG2 THR A 28 6.410 -3.283 1.662 1.00 0.00 C ATOM 0 H THR A 28 6.911 0.282 0.744 1.00 0.00 H new ATOM 0 HA THR A 28 8.525 -1.874 -0.191 1.00 0.00 H new ATOM 0 HB THR A 28 6.820 -1.237 2.110 1.00 0.00 H new ATOM 0 HG1 THR A 28 8.906 -1.533 2.633 1.00 0.00 H new ATOM 0 HG21 THR A 28 6.280 -3.568 2.706 1.00 0.00 H new ATOM 0 HG22 THR A 28 5.438 -3.056 1.224 1.00 0.00 H new ATOM 0 HG23 THR A 28 6.870 -4.106 1.116 1.00 0.00 H new ATOM 423 N PRO A 29 6.943 -3.540 -1.281 1.00 0.00 N ATOM 424 CA PRO A 29 6.106 -4.377 -2.146 1.00 0.00 C ATOM 425 C PRO A 29 4.952 -5.022 -1.386 1.00 0.00 C ATOM 426 O PRO A 29 5.155 -5.932 -0.582 1.00 0.00 O ATOM 427 CB PRO A 29 7.078 -5.447 -2.650 1.00 0.00 C ATOM 428 CG PRO A 29 8.137 -5.521 -1.605 1.00 0.00 C ATOM 429 CD PRO A 29 8.275 -4.128 -1.056 1.00 0.00 C ATOM 0 HA PRO A 29 5.635 -3.800 -2.942 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.578 -6.408 -2.776 1.00 0.00 H new ATOM 0 HB3 PRO A 29 7.497 -5.176 -3.619 1.00 0.00 H new ATOM 0 HG2 PRO A 29 7.862 -6.225 -0.819 1.00 0.00 H new ATOM 0 HG3 PRO A 29 9.079 -5.869 -2.028 1.00 0.00 H new ATOM 0 HD2 PRO A 29 8.537 -4.137 0.002 1.00 0.00 H new ATOM 0 HD3 PRO A 29 9.054 -3.568 -1.573 1.00 0.00 H new