USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 303 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 5 ASN : amide:sc= -1.31 K(o=-2,f=-10!) USER MOD Set 1.2: A 32 LYS NZ :NH3+ 165:sc= -0.677 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.0742 K(o=0.074,f=-3.6!) USER MOD Single : A 19 LYS NZ :NH3+ 172:sc=-0.00979 (180deg=-0.128) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl -176:sc= 0 (180deg=-0.00296) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl -174:sc= 0 (180deg=-0.0459) USER MOD Single : A 30 ASN : amide:sc= -0.263 K(o=-0.26,f=-1.3) USER MOD Single : A 34 HIS : no HD1:sc= -1.14 X(o=-1.1,f=-0.99) USER MOD Single : A 36 THR OG1 : rot 15:sc= 0.184 USER MOD Single : A 38 LYS NZ :NH3+ -163:sc= -0.0424 (180deg=-0.361) USER MOD ----------------------------------------------------------------- ATOM 10 N VAL A 2 4.676 -7.411 2.191 1.00 0.00 N ATOM 11 CA VAL A 2 3.788 -7.808 1.101 1.00 0.00 C ATOM 12 C VAL A 2 3.817 -6.670 0.104 1.00 0.00 C ATOM 13 O VAL A 2 3.087 -5.703 0.273 1.00 0.00 O ATOM 14 CB VAL A 2 2.369 -8.121 1.656 1.00 0.00 C ATOM 15 CG1 VAL A 2 1.383 -8.434 0.494 1.00 0.00 C ATOM 16 CG2 VAL A 2 2.441 -9.327 2.636 1.00 0.00 C ATOM 0 HA VAL A 2 4.106 -8.725 0.606 1.00 0.00 H new ATOM 0 HB VAL A 2 2.002 -7.245 2.191 1.00 0.00 H new ATOM 0 HG11 VAL A 2 0.396 -8.650 0.903 1.00 0.00 H new ATOM 0 HG12 VAL A 2 1.320 -7.573 -0.171 1.00 0.00 H new ATOM 0 HG13 VAL A 2 1.742 -9.298 -0.065 1.00 0.00 H new ATOM 0 HG21 VAL A 2 1.445 -9.542 3.022 1.00 0.00 H new ATOM 0 HG22 VAL A 2 2.823 -10.202 2.109 1.00 0.00 H new ATOM 0 HG23 VAL A 2 3.106 -9.083 3.464 1.00 0.00 H new ATOM 26 N ILE A 3 4.686 -6.774 -0.932 1.00 0.00 N ATOM 27 CA ILE A 3 4.763 -5.729 -1.943 1.00 0.00 C ATOM 28 C ILE A 3 3.733 -6.053 -2.991 1.00 0.00 C ATOM 29 O ILE A 3 3.414 -7.222 -3.151 1.00 0.00 O ATOM 30 CB ILE A 3 6.204 -5.633 -2.531 1.00 0.00 C ATOM 31 CG1 ILE A 3 7.304 -5.636 -1.415 1.00 0.00 C ATOM 32 CG2 ILE A 3 6.347 -4.412 -3.485 1.00 0.00 C ATOM 33 CD1 ILE A 3 6.952 -4.822 -0.139 1.00 0.00 C ATOM 0 H ILE A 3 5.323 -7.558 -1.075 1.00 0.00 H new ATOM 0 HA ILE A 3 4.553 -4.748 -1.516 1.00 0.00 H new ATOM 0 HB ILE A 3 6.366 -6.532 -3.125 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.503 -6.668 -1.125 1.00 0.00 H new ATOM 0 HG13 ILE A 3 8.228 -5.240 -1.836 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.363 -4.374 -3.878 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.642 -4.511 -4.311 1.00 0.00 H new ATOM 0 HG23 ILE A 3 6.136 -3.494 -2.936 1.00 0.00 H new ATOM 0 HD11 ILE A 3 7.776 -4.886 0.572 1.00 0.00 H new ATOM 0 HD12 ILE A 3 6.785 -3.779 -0.407 1.00 0.00 H new ATOM 0 HD13 ILE A 3 6.048 -5.229 0.315 1.00 0.00 H new ATOM 45 N ILE A 4 3.203 -5.029 -3.705 1.00 0.00 N ATOM 46 CA ILE A 4 2.224 -5.271 -4.758 1.00 0.00 C ATOM 47 C ILE A 4 2.635 -4.446 -5.964 1.00 0.00 C ATOM 48 O ILE A 4 3.101 -3.331 -5.783 1.00 0.00 O ATOM 49 CB ILE A 4 0.755 -5.004 -4.304 1.00 0.00 C ATOM 50 CG1 ILE A 4 0.539 -3.592 -3.673 1.00 0.00 C ATOM 51 CG2 ILE A 4 0.231 -6.145 -3.377 1.00 0.00 C ATOM 52 CD1 ILE A 4 0.824 -3.484 -2.150 1.00 0.00 C ATOM 0 H ILE A 4 3.442 -4.047 -3.563 1.00 0.00 H new ATOM 0 HA ILE A 4 2.223 -6.329 -5.021 1.00 0.00 H new ATOM 0 HB ILE A 4 0.154 -5.007 -5.213 1.00 0.00 H new ATOM 0 HG12 ILE A 4 1.178 -2.880 -4.195 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -0.492 -3.287 -3.854 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -0.795 -5.929 -3.078 1.00 0.00 H new ATOM 0 HG22 ILE A 4 0.260 -7.093 -3.914 1.00 0.00 H new ATOM 0 HG23 ILE A 4 0.861 -6.211 -2.490 1.00 0.00 H new ATOM 0 HD11 ILE A 4 0.642 -2.462 -1.817 1.00 0.00 H new ATOM 0 HD12 ILE A 4 0.167 -4.164 -1.608 1.00 0.00 H new ATOM 0 HD13 ILE A 4 1.863 -3.750 -1.954 1.00 0.00 H new ATOM 64 N ASN A 5 2.495 -4.986 -7.197 1.00 0.00 N ATOM 65 CA ASN A 5 3.033 -4.310 -8.382 1.00 0.00 C ATOM 66 C ASN A 5 1.901 -3.635 -9.114 1.00 0.00 C ATOM 67 O ASN A 5 1.598 -4.040 -10.226 1.00 0.00 O ATOM 68 CB ASN A 5 3.806 -5.340 -9.261 1.00 0.00 C ATOM 69 CG ASN A 5 4.905 -6.032 -8.486 1.00 0.00 C ATOM 70 OD1 ASN A 5 4.991 -5.872 -7.278 1.00 0.00 O ATOM 71 ND2 ASN A 5 5.770 -6.820 -9.161 1.00 0.00 N ATOM 0 H ASN A 5 2.023 -5.870 -7.387 1.00 0.00 H new ATOM 0 HA ASN A 5 3.748 -3.535 -8.105 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.109 -6.085 -9.645 1.00 0.00 H new ATOM 0 HB3 ASN A 5 4.236 -4.831 -10.124 1.00 0.00 H new ATOM 0 HD21 ASN A 5 6.519 -7.300 -8.662 1.00 0.00 H new ATOM 0 HD22 ASN A 5 5.674 -6.935 -10.170 1.00 0.00 H new ATOM 78 N VAL A 6 1.272 -2.604 -8.499 1.00 0.00 N ATOM 79 CA VAL A 6 0.148 -1.916 -9.141 1.00 0.00 C ATOM 80 C VAL A 6 0.563 -0.505 -9.492 1.00 0.00 C ATOM 81 O VAL A 6 1.315 0.077 -8.727 1.00 0.00 O ATOM 82 CB VAL A 6 -1.102 -1.948 -8.217 1.00 0.00 C ATOM 83 CG1 VAL A 6 -2.306 -1.194 -8.848 1.00 0.00 C ATOM 84 CG2 VAL A 6 -1.491 -3.422 -7.911 1.00 0.00 C ATOM 0 H VAL A 6 1.524 -2.243 -7.579 1.00 0.00 H new ATOM 0 HA VAL A 6 -0.126 -2.427 -10.064 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.847 -1.437 -7.289 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.159 -1.240 -8.171 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -2.034 -0.152 -9.019 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.570 -1.660 -9.797 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.367 -3.440 -7.263 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.718 -3.939 -8.843 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.661 -3.921 -7.412 1.00 0.00 H new ATOM 94 N LYS A 7 0.097 0.054 -10.639 1.00 0.00 N ATOM 95 CA LYS A 7 0.561 1.372 -11.069 1.00 0.00 C ATOM 96 C LYS A 7 -0.151 2.382 -10.190 1.00 0.00 C ATOM 97 O LYS A 7 -1.258 2.762 -10.536 1.00 0.00 O ATOM 98 CB LYS A 7 0.268 1.556 -12.588 1.00 0.00 C ATOM 99 CG LYS A 7 1.000 2.762 -13.239 1.00 0.00 C ATOM 100 CD LYS A 7 2.550 2.600 -13.239 1.00 0.00 C ATOM 101 CE LYS A 7 3.266 3.494 -14.288 1.00 0.00 C ATOM 102 NZ LYS A 7 3.161 2.932 -15.653 1.00 0.00 N ATOM 0 H LYS A 7 -0.583 -0.385 -11.260 1.00 0.00 H new ATOM 0 HA LYS A 7 1.637 1.502 -10.957 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.554 0.645 -13.114 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.806 1.680 -12.726 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.652 2.882 -14.265 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.735 3.674 -12.704 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.933 2.840 -12.247 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.798 1.556 -13.432 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.830 4.493 -14.272 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.317 3.600 -14.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.651 3.557 -16.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.599 1.989 -15.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.159 2.854 -15.920 1.00 0.00 H new ATOM 116 N CYS A 8 0.438 2.813 -9.052 1.00 0.00 N ATOM 117 CA CYS A 8 -0.291 3.692 -8.137 1.00 0.00 C ATOM 118 C CYS A 8 -0.216 5.097 -8.644 1.00 0.00 C ATOM 119 O CYS A 8 0.626 5.365 -9.489 1.00 0.00 O ATOM 120 CB CYS A 8 0.299 3.758 -6.700 1.00 0.00 C ATOM 121 SG CYS A 8 1.781 4.830 -6.527 1.00 0.00 S ATOM 0 H CYS A 8 1.385 2.572 -8.760 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.298 3.278 -8.093 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.474 4.118 -6.021 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.559 2.748 -6.382 1.00 0.00 H new ATOM 126 N LYS A 9 -1.049 5.998 -8.066 1.00 0.00 N ATOM 127 CA LYS A 9 -0.817 7.426 -8.220 1.00 0.00 C ATOM 128 C LYS A 9 -0.659 8.078 -6.867 1.00 0.00 C ATOM 129 O LYS A 9 0.269 8.865 -6.709 1.00 0.00 O ATOM 130 CB LYS A 9 -1.966 8.050 -9.056 1.00 0.00 C ATOM 131 CG LYS A 9 -1.577 9.441 -9.635 1.00 0.00 C ATOM 132 CD LYS A 9 -0.619 9.333 -10.867 1.00 0.00 C ATOM 133 CE LYS A 9 0.447 10.462 -10.906 1.00 0.00 C ATOM 134 NZ LYS A 9 1.523 10.216 -9.922 1.00 0.00 N ATOM 0 H LYS A 9 -1.865 5.753 -7.505 1.00 0.00 H new ATOM 0 HA LYS A 9 0.113 7.599 -8.762 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.226 7.377 -9.873 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.854 8.152 -8.432 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.481 9.974 -9.928 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.096 10.033 -8.856 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.116 8.366 -10.846 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.209 9.366 -11.783 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.874 10.528 -11.907 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.027 11.421 -10.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.220 10.986 -9.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.116 10.177 -8.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.990 9.312 -10.137 1.00 0.00 H new ATOM 148 N ILE A 10 -1.549 7.779 -5.875 1.00 0.00 N ATOM 149 CA ILE A 10 -1.473 8.392 -4.547 1.00 0.00 C ATOM 150 C ILE A 10 -1.359 7.377 -3.397 1.00 0.00 C ATOM 151 O ILE A 10 -1.911 6.277 -3.393 1.00 0.00 O ATOM 152 CB ILE A 10 -2.635 9.430 -4.364 1.00 0.00 C ATOM 153 CG1 ILE A 10 -4.006 8.840 -4.814 1.00 0.00 C ATOM 154 CG2 ILE A 10 -2.322 10.750 -5.148 1.00 0.00 C ATOM 155 CD1 ILE A 10 -5.253 9.588 -4.265 1.00 0.00 C ATOM 0 H ILE A 10 -2.318 7.118 -5.986 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.531 8.938 -4.491 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.707 9.662 -3.301 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.047 8.846 -5.903 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.058 7.798 -4.499 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.139 11.458 -5.009 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.396 11.186 -4.772 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.212 10.526 -6.209 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.158 9.104 -4.632 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.243 9.560 -3.175 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.233 10.624 -4.602 1.00 0.00 H new ATOM 167 N SER A 11 -0.589 7.768 -2.356 1.00 0.00 N ATOM 168 CA SER A 11 -0.351 6.872 -1.224 1.00 0.00 C ATOM 169 C SER A 11 -1.675 6.553 -0.583 1.00 0.00 C ATOM 170 O SER A 11 -1.851 5.417 -0.175 1.00 0.00 O ATOM 171 CB SER A 11 0.603 7.487 -0.162 1.00 0.00 C ATOM 172 OG SER A 11 0.917 6.541 0.874 1.00 0.00 O ATOM 0 H SER A 11 -0.135 8.679 -2.285 1.00 0.00 H new ATOM 0 HA SER A 11 0.133 5.972 -1.603 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.522 7.818 -0.645 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.139 8.370 0.278 1.00 0.00 H new ATOM 0 HG SER A 11 1.520 6.957 1.525 1.00 0.00 H new ATOM 178 N ARG A 12 -2.622 7.511 -0.485 1.00 0.00 N ATOM 179 CA ARG A 12 -3.914 7.199 0.131 1.00 0.00 C ATOM 180 C ARG A 12 -4.666 6.124 -0.632 1.00 0.00 C ATOM 181 O ARG A 12 -5.329 5.325 0.011 1.00 0.00 O ATOM 182 CB ARG A 12 -4.755 8.506 0.219 1.00 0.00 C ATOM 183 CG ARG A 12 -6.158 8.345 0.867 1.00 0.00 C ATOM 184 CD ARG A 12 -6.098 7.769 2.307 1.00 0.00 C ATOM 185 NE ARG A 12 -7.412 7.862 2.947 1.00 0.00 N ATOM 186 CZ ARG A 12 -7.869 8.941 3.540 1.00 0.00 C ATOM 187 NH1 ARG A 12 -7.242 10.091 3.608 1.00 0.00 N ATOM 188 NH2 ARG A 12 -9.047 8.814 4.091 1.00 0.00 N ATOM 0 H ARG A 12 -2.517 8.471 -0.814 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.737 6.802 1.131 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.191 9.245 0.789 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.880 8.907 -0.787 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.655 9.315 0.890 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.767 7.689 0.244 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.774 6.729 2.277 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.360 8.316 2.894 1.00 0.00 H new ATOM 0 HE ARG A 12 -8.010 7.036 2.931 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.323 10.197 3.178 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -7.673 10.879 4.091 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -9.540 7.923 4.040 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.473 9.606 4.572 1.00 0.00 H new ATOM 202 N GLN A 13 -4.600 6.058 -1.984 1.00 0.00 N ATOM 203 CA GLN A 13 -5.386 5.046 -2.700 1.00 0.00 C ATOM 204 C GLN A 13 -4.791 3.666 -2.544 1.00 0.00 C ATOM 205 O GLN A 13 -5.566 2.733 -2.681 1.00 0.00 O ATOM 206 CB GLN A 13 -5.672 5.295 -4.213 1.00 0.00 C ATOM 207 CG GLN A 13 -4.517 4.840 -5.151 1.00 0.00 C ATOM 208 CD GLN A 13 -4.777 5.239 -6.583 1.00 0.00 C ATOM 209 OE1 GLN A 13 -4.082 6.116 -7.077 1.00 0.00 O ATOM 210 NE2 GLN A 13 -5.758 4.623 -7.274 1.00 0.00 N ATOM 0 H GLN A 13 -4.034 6.669 -2.573 1.00 0.00 H new ATOM 0 HA GLN A 13 -6.355 5.130 -2.208 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -6.584 4.768 -4.493 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.857 6.358 -4.369 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.579 5.281 -4.814 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.402 3.758 -5.089 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -6.317 3.896 -6.828 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.941 4.884 -8.243 1.00 0.00 H new ATOM 219 N CYS A 14 -3.471 3.493 -2.284 1.00 0.00 N ATOM 220 CA CYS A 14 -3.007 2.151 -1.872 1.00 0.00 C ATOM 221 C CYS A 14 -3.195 1.873 -0.387 1.00 0.00 C ATOM 222 O CYS A 14 -3.181 0.717 0.018 1.00 0.00 O ATOM 223 CB CYS A 14 -1.514 1.903 -2.165 1.00 0.00 C ATOM 224 SG CYS A 14 -1.152 1.898 -3.939 1.00 0.00 S ATOM 0 H CYS A 14 -2.753 4.215 -2.347 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.632 1.487 -2.469 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.918 2.674 -1.677 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.215 0.948 -1.733 1.00 0.00 H new ATOM 229 N LEU A 15 -3.350 2.917 0.462 1.00 0.00 N ATOM 230 CA LEU A 15 -3.552 2.707 1.888 1.00 0.00 C ATOM 231 C LEU A 15 -4.894 2.036 2.067 1.00 0.00 C ATOM 232 O LEU A 15 -4.937 1.093 2.839 1.00 0.00 O ATOM 233 CB LEU A 15 -3.417 4.056 2.651 1.00 0.00 C ATOM 234 CG LEU A 15 -3.859 4.035 4.138 1.00 0.00 C ATOM 235 CD1 LEU A 15 -3.132 2.947 4.976 1.00 0.00 C ATOM 236 CD2 LEU A 15 -3.619 5.429 4.781 1.00 0.00 C ATOM 0 H LEU A 15 -3.337 3.896 0.175 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.790 2.055 2.314 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.376 4.376 2.605 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.005 4.809 2.127 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.921 3.789 4.144 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.486 2.985 6.006 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.342 1.963 4.556 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.057 3.129 4.954 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -3.932 5.407 5.825 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.559 5.678 4.725 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.197 6.181 4.245 1.00 0.00 H new ATOM 248 N GLU A 16 -6.003 2.441 1.403 1.00 0.00 N ATOM 249 CA GLU A 16 -7.273 1.732 1.633 1.00 0.00 C ATOM 250 C GLU A 16 -7.180 0.225 1.416 1.00 0.00 C ATOM 251 O GLU A 16 -7.429 -0.485 2.377 1.00 0.00 O ATOM 252 CB GLU A 16 -8.506 2.315 0.877 1.00 0.00 C ATOM 253 CG GLU A 16 -9.069 3.618 1.518 1.00 0.00 C ATOM 254 CD GLU A 16 -8.025 4.680 1.753 1.00 0.00 C ATOM 255 OE1 GLU A 16 -7.193 4.508 2.684 1.00 0.00 O ATOM 256 OE2 GLU A 16 -8.034 5.711 1.030 1.00 0.00 O ATOM 0 H GLU A 16 -6.043 3.214 0.739 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.453 1.911 2.693 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.225 2.520 -0.156 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -9.294 1.563 0.850 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.847 4.023 0.871 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -9.542 3.370 2.468 1.00 0.00 H new ATOM 263 N PRO A 17 -6.854 -0.373 0.242 1.00 0.00 N ATOM 264 CA PRO A 17 -6.890 -1.828 0.132 1.00 0.00 C ATOM 265 C PRO A 17 -5.870 -2.469 1.046 1.00 0.00 C ATOM 266 O PRO A 17 -6.132 -3.567 1.511 1.00 0.00 O ATOM 267 CB PRO A 17 -6.598 -2.017 -1.379 1.00 0.00 C ATOM 268 CG PRO A 17 -5.803 -0.751 -1.773 1.00 0.00 C ATOM 269 CD PRO A 17 -6.475 0.372 -0.945 1.00 0.00 C ATOM 0 HA PRO A 17 -7.822 -2.302 0.441 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.021 -2.923 -1.563 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.519 -2.104 -1.955 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.745 -0.850 -1.530 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.867 -0.554 -2.843 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.790 1.190 -0.721 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.335 0.807 -1.455 1.00 0.00 H new ATOM 277 N CYS A 18 -4.721 -1.821 1.348 1.00 0.00 N ATOM 278 CA CYS A 18 -3.806 -2.412 2.330 1.00 0.00 C ATOM 279 C CYS A 18 -4.494 -2.519 3.680 1.00 0.00 C ATOM 280 O CYS A 18 -4.286 -3.498 4.381 1.00 0.00 O ATOM 281 CB CYS A 18 -2.459 -1.630 2.359 1.00 0.00 C ATOM 282 SG CYS A 18 -1.585 -1.981 0.794 1.00 0.00 S ATOM 0 H CYS A 18 -4.422 -0.933 0.945 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.547 -3.430 2.040 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.639 -0.560 2.466 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.855 -1.938 3.213 1.00 0.00 H new ATOM 287 N LYS A 19 -5.340 -1.557 4.104 1.00 0.00 N ATOM 288 CA LYS A 19 -6.075 -1.711 5.362 1.00 0.00 C ATOM 289 C LYS A 19 -7.032 -2.873 5.221 1.00 0.00 C ATOM 290 O LYS A 19 -7.100 -3.692 6.125 1.00 0.00 O ATOM 291 CB LYS A 19 -6.807 -0.391 5.754 1.00 0.00 C ATOM 292 CG LYS A 19 -7.702 -0.524 7.022 1.00 0.00 C ATOM 293 CD LYS A 19 -9.170 -0.918 6.689 1.00 0.00 C ATOM 294 CE LYS A 19 -10.008 -1.158 7.973 1.00 0.00 C ATOM 295 NZ LYS A 19 -10.015 0.040 8.836 1.00 0.00 N ATOM 0 H LYS A 19 -5.524 -0.688 3.603 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.379 -1.923 6.174 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.065 0.389 5.924 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.425 -0.066 4.917 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.272 -1.273 7.687 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.699 0.422 7.563 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.632 -0.129 6.095 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.174 -1.821 6.078 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -11.030 -1.419 7.700 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.599 -2.005 8.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.688 -0.098 9.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.062 0.194 9.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.299 0.869 8.276 1.00 0.00 H new ATOM 309 N LYS A 20 -7.780 -2.960 4.097 1.00 0.00 N ATOM 310 CA LYS A 20 -8.758 -4.039 3.941 1.00 0.00 C ATOM 311 C LYS A 20 -8.102 -5.381 4.182 1.00 0.00 C ATOM 312 O LYS A 20 -8.633 -6.171 4.947 1.00 0.00 O ATOM 313 CB LYS A 20 -9.420 -3.999 2.535 1.00 0.00 C ATOM 314 CG LYS A 20 -10.560 -5.042 2.381 1.00 0.00 C ATOM 315 CD LYS A 20 -11.180 -5.054 0.954 1.00 0.00 C ATOM 316 CE LYS A 20 -11.878 -3.722 0.566 1.00 0.00 C ATOM 317 NZ LYS A 20 -12.630 -3.891 -0.694 1.00 0.00 N ATOM 0 H LYS A 20 -7.723 -2.312 3.311 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.543 -3.894 4.683 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -9.819 -3.001 2.354 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.661 -4.182 1.775 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -10.172 -6.034 2.611 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -11.342 -4.829 3.110 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -10.395 -5.268 0.228 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -11.904 -5.866 0.889 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.554 -3.411 1.363 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.135 -2.933 0.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -13.093 -2.994 -0.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -11.976 -4.167 -1.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.351 -4.631 -0.572 1.00 0.00 H new ATOM 331 N ALA A 21 -6.942 -5.653 3.543 1.00 0.00 N ATOM 332 CA ALA A 21 -6.271 -6.935 3.758 1.00 0.00 C ATOM 333 C ALA A 21 -5.912 -7.096 5.219 1.00 0.00 C ATOM 334 O ALA A 21 -6.133 -8.167 5.762 1.00 0.00 O ATOM 335 CB ALA A 21 -4.984 -7.047 2.898 1.00 0.00 C ATOM 0 H ALA A 21 -6.471 -5.020 2.897 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.959 -7.725 3.458 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.508 -8.010 3.080 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.243 -6.964 1.843 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.296 -6.246 3.167 1.00 0.00 H new ATOM 341 N GLY A 22 -5.362 -6.035 5.856 1.00 0.00 N ATOM 342 CA GLY A 22 -4.978 -6.095 7.270 1.00 0.00 C ATOM 343 C GLY A 22 -3.500 -5.804 7.402 1.00 0.00 C ATOM 344 O GLY A 22 -2.754 -6.653 7.867 1.00 0.00 O ATOM 0 H GLY A 22 -5.179 -5.137 5.409 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.555 -5.372 7.846 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.204 -7.080 7.678 1.00 0.00 H new ATOM 348 N MET A 23 -3.078 -4.591 6.973 1.00 0.00 N ATOM 349 CA MET A 23 -1.661 -4.243 6.923 1.00 0.00 C ATOM 350 C MET A 23 -1.374 -3.225 7.995 1.00 0.00 C ATOM 351 O MET A 23 -2.228 -2.388 8.234 1.00 0.00 O ATOM 352 CB MET A 23 -1.314 -3.672 5.525 1.00 0.00 C ATOM 353 CG MET A 23 -1.558 -4.737 4.424 1.00 0.00 C ATOM 354 SD MET A 23 -0.200 -5.945 4.380 1.00 0.00 S ATOM 355 CE MET A 23 -1.015 -7.224 3.378 1.00 0.00 C ATOM 0 H MET A 23 -3.704 -3.849 6.661 1.00 0.00 H new ATOM 0 HA MET A 23 -1.050 -5.129 7.095 1.00 0.00 H new ATOM 0 HB2 MET A 23 -1.922 -2.789 5.326 1.00 0.00 H new ATOM 0 HB3 MET A 23 -0.272 -3.353 5.505 1.00 0.00 H new ATOM 0 HG2 MET A 23 -2.501 -5.250 4.611 1.00 0.00 H new ATOM 0 HG3 MET A 23 -1.648 -4.249 3.454 1.00 0.00 H new ATOM 0 HE1 MET A 23 -0.362 -8.093 3.295 1.00 0.00 H new ATOM 0 HE2 MET A 23 -1.951 -7.518 3.854 1.00 0.00 H new ATOM 0 HE3 MET A 23 -1.222 -6.830 2.383 1.00 0.00 H new ATOM 365 N ARG A 24 -0.189 -3.278 8.640 1.00 0.00 N ATOM 366 CA ARG A 24 0.115 -2.310 9.679 1.00 0.00 C ATOM 367 C ARG A 24 0.553 -1.027 9.010 1.00 0.00 C ATOM 368 O ARG A 24 0.393 0.004 9.647 1.00 0.00 O ATOM 369 CB ARG A 24 1.190 -2.863 10.651 1.00 0.00 C ATOM 370 CG ARG A 24 1.275 -2.093 11.998 1.00 0.00 C ATOM 371 CD ARG A 24 2.200 -2.816 13.023 1.00 0.00 C ATOM 372 NE ARG A 24 1.909 -2.433 14.408 1.00 0.00 N ATOM 373 CZ ARG A 24 2.468 -3.010 15.446 1.00 0.00 C ATOM 374 NH1 ARG A 24 3.382 -3.947 15.373 1.00 0.00 N ATOM 375 NH2 ARG A 24 2.055 -2.594 16.614 1.00 0.00 N ATOM 0 H ARG A 24 0.543 -3.964 8.457 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.768 -2.111 10.286 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.976 -3.912 10.856 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.163 -2.826 10.161 1.00 0.00 H new ATOM 0 HG2 ARG A 24 1.651 -1.086 11.817 1.00 0.00 H new ATOM 0 HG3 ARG A 24 0.276 -1.989 12.421 1.00 0.00 H new ATOM 0 HD2 ARG A 24 2.083 -3.894 12.915 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.240 -2.584 12.796 1.00 0.00 H new ATOM 0 HE ARG A 24 1.239 -1.681 14.573 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.705 -4.275 14.463 1.00 0.00 H new ATOM 0 HH12 ARG A 24 3.770 -4.348 16.227 1.00 0.00 H new ATOM 0 HH21 ARG A 24 1.343 -1.866 16.674 1.00 0.00 H new ATOM 0 HH22 ARG A 24 2.445 -2.997 17.466 1.00 0.00 H new ATOM 389 N PHE A 25 1.080 -1.053 7.750 1.00 0.00 N ATOM 390 CA PHE A 25 1.382 0.204 7.061 1.00 0.00 C ATOM 391 C PHE A 25 1.030 0.168 5.588 1.00 0.00 C ATOM 392 O PHE A 25 0.914 -0.915 5.035 1.00 0.00 O ATOM 393 CB PHE A 25 2.870 0.598 7.236 1.00 0.00 C ATOM 394 CG PHE A 25 3.122 0.963 8.704 1.00 0.00 C ATOM 395 CD1 PHE A 25 2.805 2.247 9.162 1.00 0.00 C ATOM 396 CD2 PHE A 25 3.656 0.030 9.600 1.00 0.00 C ATOM 397 CE1 PHE A 25 2.996 2.586 10.504 1.00 0.00 C ATOM 398 CE2 PHE A 25 3.827 0.358 10.946 1.00 0.00 C ATOM 399 CZ PHE A 25 3.500 1.640 11.400 1.00 0.00 C ATOM 0 H PHE A 25 1.291 -1.900 7.223 1.00 0.00 H new ATOM 0 HA PHE A 25 0.753 0.960 7.530 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.516 -0.228 6.938 1.00 0.00 H new ATOM 0 HB3 PHE A 25 3.114 1.442 6.591 1.00 0.00 H new ATOM 0 HD1 PHE A 25 2.410 2.980 8.474 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.938 -0.951 9.247 1.00 0.00 H new ATOM 0 HE1 PHE A 25 2.754 3.580 10.849 1.00 0.00 H new ATOM 0 HE2 PHE A 25 4.212 -0.378 11.637 1.00 0.00 H new ATOM 0 HZ PHE A 25 3.637 1.898 12.440 1.00 0.00 H new ATOM 409 N GLY A 26 0.861 1.364 4.961 1.00 0.00 N ATOM 410 CA GLY A 26 0.424 1.460 3.569 1.00 0.00 C ATOM 411 C GLY A 26 1.095 2.640 2.898 1.00 0.00 C ATOM 412 O GLY A 26 0.671 3.750 3.178 1.00 0.00 O ATOM 0 H GLY A 26 1.024 2.265 5.410 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.669 0.541 3.038 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.659 1.574 3.526 1.00 0.00 H new ATOM 416 N LYS A 27 2.135 2.433 2.048 1.00 0.00 N ATOM 417 CA LYS A 27 2.858 3.560 1.440 1.00 0.00 C ATOM 418 C LYS A 27 2.929 3.328 -0.057 1.00 0.00 C ATOM 419 O LYS A 27 2.947 2.157 -0.403 1.00 0.00 O ATOM 420 CB LYS A 27 4.272 3.571 2.090 1.00 0.00 C ATOM 421 CG LYS A 27 5.185 4.757 1.673 1.00 0.00 C ATOM 422 CD LYS A 27 4.820 6.139 2.292 1.00 0.00 C ATOM 423 CE LYS A 27 5.063 6.226 3.825 1.00 0.00 C ATOM 424 NZ LYS A 27 4.923 7.623 4.286 1.00 0.00 N ATOM 0 H LYS A 27 2.480 1.512 1.778 1.00 0.00 H new ATOM 0 HA LYS A 27 2.370 4.521 1.604 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.156 3.587 3.174 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.777 2.639 1.837 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.212 4.516 1.948 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.159 4.847 0.587 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.405 6.914 1.797 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.771 6.352 2.088 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.351 5.589 4.350 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.060 5.855 4.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.088 7.668 5.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.619 8.221 3.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 3.964 7.964 4.074 1.00 0.00 H new ATOM 438 N CYS A 28 2.976 4.368 -0.941 1.00 0.00 N ATOM 439 CA CYS A 28 3.237 4.134 -2.365 1.00 0.00 C ATOM 440 C CYS A 28 4.624 4.653 -2.658 1.00 0.00 C ATOM 441 O CYS A 28 4.866 5.804 -2.336 1.00 0.00 O ATOM 442 CB CYS A 28 2.307 4.734 -3.461 1.00 0.00 C ATOM 443 SG CYS A 28 2.871 3.974 -5.043 1.00 0.00 S ATOM 0 H CYS A 28 2.839 5.346 -0.687 1.00 0.00 H new ATOM 0 HA CYS A 28 3.064 3.062 -2.453 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.261 4.499 -3.262 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.389 5.820 -3.495 1.00 0.00 H new ATOM 448 N MET A 29 5.512 3.834 -3.271 1.00 0.00 N ATOM 449 CA MET A 29 6.859 4.284 -3.599 1.00 0.00 C ATOM 450 C MET A 29 7.041 4.071 -5.083 1.00 0.00 C ATOM 451 O MET A 29 6.827 2.954 -5.529 1.00 0.00 O ATOM 452 CB MET A 29 7.876 3.444 -2.782 1.00 0.00 C ATOM 453 CG MET A 29 7.642 3.588 -1.253 1.00 0.00 C ATOM 454 SD MET A 29 7.722 5.323 -0.685 1.00 0.00 S ATOM 455 CE MET A 29 9.452 5.777 -1.018 1.00 0.00 C ATOM 0 H MET A 29 5.310 2.871 -3.540 1.00 0.00 H new ATOM 0 HA MET A 29 7.016 5.334 -3.354 1.00 0.00 H new ATOM 0 HB2 MET A 29 7.793 2.395 -3.066 1.00 0.00 H new ATOM 0 HB3 MET A 29 8.890 3.761 -3.027 1.00 0.00 H new ATOM 0 HG2 MET A 29 6.667 3.172 -0.998 1.00 0.00 H new ATOM 0 HG3 MET A 29 8.389 3.001 -0.719 1.00 0.00 H new ATOM 0 HE1 MET A 29 9.651 6.771 -0.618 1.00 0.00 H new ATOM 0 HE2 MET A 29 10.116 5.055 -0.542 1.00 0.00 H new ATOM 0 HE3 MET A 29 9.628 5.777 -2.094 1.00 0.00 H new ATOM 465 N ASN A 30 7.411 5.112 -5.867 1.00 0.00 N ATOM 466 CA ASN A 30 7.573 4.938 -7.303 1.00 0.00 C ATOM 467 C ASN A 30 6.256 4.419 -7.833 1.00 0.00 C ATOM 468 O ASN A 30 5.231 4.633 -7.203 1.00 0.00 O ATOM 469 CB ASN A 30 8.824 4.033 -7.520 1.00 0.00 C ATOM 470 CG ASN A 30 9.478 4.191 -8.876 1.00 0.00 C ATOM 471 OD1 ASN A 30 9.580 5.309 -9.358 1.00 0.00 O ATOM 472 ND2 ASN A 30 9.941 3.097 -9.521 1.00 0.00 N ATOM 0 H ASN A 30 7.596 6.055 -5.525 1.00 0.00 H new ATOM 0 HA ASN A 30 7.777 5.849 -7.866 1.00 0.00 H new ATOM 0 HB2 ASN A 30 9.559 4.257 -6.747 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.532 2.991 -7.390 1.00 0.00 H new ATOM 0 HD21 ASN A 30 10.388 3.194 -10.433 1.00 0.00 H new ATOM 0 HD22 ASN A 30 9.843 2.175 -9.096 1.00 0.00 H new ATOM 479 N GLY A 31 6.258 3.728 -8.987 1.00 0.00 N ATOM 480 CA GLY A 31 5.020 3.174 -9.523 1.00 0.00 C ATOM 481 C GLY A 31 4.512 1.966 -8.768 1.00 0.00 C ATOM 482 O GLY A 31 3.435 1.531 -9.141 1.00 0.00 O ATOM 0 H GLY A 31 7.089 3.547 -9.550 1.00 0.00 H new ATOM 0 HA2 GLY A 31 4.252 3.947 -9.511 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.178 2.899 -10.566 1.00 0.00 H new ATOM 486 N LYS A 32 5.198 1.405 -7.742 1.00 0.00 N ATOM 487 CA LYS A 32 4.688 0.207 -7.060 1.00 0.00 C ATOM 488 C LYS A 32 4.158 0.587 -5.701 1.00 0.00 C ATOM 489 O LYS A 32 4.537 1.651 -5.239 1.00 0.00 O ATOM 490 CB LYS A 32 5.848 -0.805 -6.862 1.00 0.00 C ATOM 491 CG LYS A 32 6.330 -1.377 -8.225 1.00 0.00 C ATOM 492 CD LYS A 32 7.774 -1.950 -8.148 1.00 0.00 C ATOM 493 CE LYS A 32 7.987 -3.015 -7.037 1.00 0.00 C ATOM 494 NZ LYS A 32 7.105 -4.185 -7.223 1.00 0.00 N ATOM 0 H LYS A 32 6.084 1.758 -7.381 1.00 0.00 H new ATOM 0 HA LYS A 32 3.895 -0.236 -7.663 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.679 -0.315 -6.355 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.518 -1.620 -6.218 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.647 -2.162 -8.549 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.293 -0.591 -8.980 1.00 0.00 H new ATOM 0 HD2 LYS A 32 8.027 -2.393 -9.111 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.469 -1.127 -7.983 1.00 0.00 H new ATOM 0 HE2 LYS A 32 9.027 -3.340 -7.040 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.796 -2.567 -6.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.442 -4.971 -6.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 6.134 -3.935 -6.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.117 -4.474 -8.222 1.00 0.00 H new ATOM 508 N CYS A 33 3.316 -0.260 -5.053 1.00 0.00 N ATOM 509 CA CYS A 33 2.879 0.018 -3.684 1.00 0.00 C ATOM 510 C CYS A 33 3.500 -0.978 -2.735 1.00 0.00 C ATOM 511 O CYS A 33 3.692 -2.118 -3.129 1.00 0.00 O ATOM 512 CB CYS A 33 1.338 0.149 -3.527 1.00 0.00 C ATOM 513 SG CYS A 33 0.876 1.859 -3.941 1.00 0.00 S ATOM 0 H CYS A 33 2.940 -1.119 -5.456 1.00 0.00 H new ATOM 0 HA CYS A 33 3.244 1.010 -3.418 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.827 -0.554 -4.184 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.037 -0.091 -2.507 1.00 0.00 H new ATOM 518 N HIS A 34 3.841 -0.539 -1.496 1.00 0.00 N ATOM 519 CA HIS A 34 4.601 -1.368 -0.567 1.00 0.00 C ATOM 520 C HIS A 34 3.838 -1.396 0.736 1.00 0.00 C ATOM 521 O HIS A 34 3.795 -0.356 1.381 1.00 0.00 O ATOM 522 CB HIS A 34 6.019 -0.747 -0.391 1.00 0.00 C ATOM 523 CG HIS A 34 6.836 -0.981 -1.641 1.00 0.00 C ATOM 524 ND1 HIS A 34 7.868 -1.795 -1.703 1.00 0.00 N ATOM 525 CD2 HIS A 34 6.627 -0.420 -2.850 1.00 0.00 C ATOM 526 CE1 HIS A 34 8.326 -1.831 -2.912 1.00 0.00 C ATOM 527 NE2 HIS A 34 7.658 -1.049 -3.631 1.00 0.00 N ATOM 0 H HIS A 34 3.596 0.382 -1.133 1.00 0.00 H new ATOM 0 HA HIS A 34 4.726 -2.388 -0.931 1.00 0.00 H new ATOM 0 HB2 HIS A 34 5.937 0.322 -0.194 1.00 0.00 H new ATOM 0 HB3 HIS A 34 6.518 -1.193 0.470 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.886 0.306 -3.150 1.00 0.00 H new ATOM 0 HE1 HIS A 34 9.153 -2.438 -3.250 1.00 0.00 H new ATOM 0 HE2 HIS A 34 7.822 -0.884 -4.624 1.00 0.00 H new ATOM 535 N CYS A 35 3.231 -2.550 1.128 1.00 0.00 N ATOM 536 CA CYS A 35 2.503 -2.607 2.399 1.00 0.00 C ATOM 537 C CYS A 35 3.150 -3.597 3.337 1.00 0.00 C ATOM 538 O CYS A 35 3.858 -4.465 2.849 1.00 0.00 O ATOM 539 CB CYS A 35 1.002 -2.888 2.122 1.00 0.00 C ATOM 540 SG CYS A 35 0.345 -1.470 1.173 1.00 0.00 S ATOM 0 H CYS A 35 3.237 -3.419 0.594 1.00 0.00 H new ATOM 0 HA CYS A 35 2.553 -1.646 2.910 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.882 -3.814 1.560 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.456 -3.010 3.057 1.00 0.00 H new ATOM 545 N THR A 36 2.940 -3.459 4.674 1.00 0.00 N ATOM 546 CA THR A 36 3.584 -4.348 5.648 1.00 0.00 C ATOM 547 C THR A 36 2.499 -4.992 6.483 1.00 0.00 C ATOM 548 O THR A 36 1.608 -4.237 6.846 1.00 0.00 O ATOM 549 CB THR A 36 4.573 -3.571 6.560 1.00 0.00 C ATOM 550 OG1 THR A 36 3.870 -2.662 7.418 1.00 0.00 O ATOM 551 CG2 THR A 36 5.574 -2.748 5.710 1.00 0.00 C ATOM 0 H THR A 36 2.336 -2.747 5.086 1.00 0.00 H new ATOM 0 HA THR A 36 4.162 -5.105 5.119 1.00 0.00 H new ATOM 0 HB THR A 36 5.108 -4.310 7.157 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.916 -2.885 7.420 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.257 -2.212 6.369 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.143 -3.419 5.067 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.027 -2.033 5.095 1.00 0.00 H new ATOM 559 N PRO A 37 2.521 -6.317 6.803 1.00 0.00 N ATOM 560 CA PRO A 37 1.379 -6.949 7.449 1.00 0.00 C ATOM 561 C PRO A 37 1.239 -6.582 8.906 1.00 0.00 C ATOM 562 O PRO A 37 2.217 -6.141 9.488 1.00 0.00 O ATOM 563 CB PRO A 37 1.750 -8.445 7.291 1.00 0.00 C ATOM 564 CG PRO A 37 3.294 -8.430 7.321 1.00 0.00 C ATOM 565 CD PRO A 37 3.647 -7.183 6.477 1.00 0.00 C ATOM 0 HA PRO A 37 0.423 -6.653 7.018 1.00 0.00 H new ATOM 0 HB2 PRO A 37 1.337 -9.050 8.098 1.00 0.00 H new ATOM 0 HB3 PRO A 37 1.369 -8.858 6.357 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.677 -8.350 8.338 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.715 -9.340 6.892 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.603 -6.745 6.763 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.704 -7.406 5.412 1.00 0.00 H new ATOM 573 N LYS A 38 0.031 -6.781 9.493 1.00 0.00 N ATOM 574 CA LYS A 38 -0.149 -6.628 10.938 1.00 0.00 C ATOM 575 C LYS A 38 -0.311 -8.016 11.495 1.00 0.00 C ATOM 576 O LYS A 38 0.410 -8.429 12.390 1.00 0.00 O ATOM 577 CB LYS A 38 -1.393 -5.744 11.248 1.00 0.00 C ATOM 578 CG LYS A 38 -1.597 -5.495 12.774 1.00 0.00 C ATOM 579 CD LYS A 38 -2.519 -6.561 13.432 1.00 0.00 C ATOM 580 CE LYS A 38 -2.544 -6.428 14.978 1.00 0.00 C ATOM 581 NZ LYS A 38 -1.209 -6.701 15.548 1.00 0.00 N ATOM 582 OXT LYS A 38 -1.258 -8.809 11.003 1.00 0.00 O ATOM 0 H LYS A 38 -0.814 -7.044 8.986 1.00 0.00 H new ATOM 0 HA LYS A 38 0.705 -6.127 11.393 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.287 -4.786 10.740 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -2.283 -6.223 10.841 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.628 -5.500 13.273 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -2.027 -4.505 12.923 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -3.531 -6.456 13.042 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -2.174 -7.558 13.159 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -2.865 -5.424 15.256 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -3.272 -7.123 15.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -1.299 -6.892 16.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -0.793 -7.529 15.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -0.594 -5.875 15.403 1.00 0.00 H new