USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 359 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 85 ASN : amide:sc= -0.998 K(o=-1,f=-2.3!) USER MOD Set 1.2: A 120 SER OG : rot 180:sc= 0 USER MOD Single : A 72 SER OG : rot 180:sc= 0.038 USER MOD Single : A 75 THR OG1 : rot 160:sc= -1.71 USER MOD Single : A 78 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 79 LYS NZ :NH3+ -147:sc= 1.25 (180deg=-0.154) USER MOD Single : A 82 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 88 LYS NZ :NH3+ -152:sc= -0.028 (180deg=-0.604) USER MOD Single : A 90 THR OG1 : rot 180:sc= 0 USER MOD Single : A 91 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 105 THR OG1 : rot 180:sc= 0 USER MOD Single : A 106 THR OG1 : rot 70:sc= 0.473 USER MOD Single : A 107 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 LYS NZ :NH3+ 159:sc= -0.0429 (180deg=-0.27) USER MOD Single : A 110 ASN : amide:sc= -0.855 K(o=-0.85,f=-6!) USER MOD Single : A 111 SER OG : rot 79:sc= 0.665 USER MOD Single : A 119 ASN : amide:sc= 0 X(o=0,f=-0.26) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 71 17.317 -10.276 1.158 1.00 0.00 N ATOM 2 CA LEU A 71 17.498 -10.725 -0.216 1.00 0.00 C ATOM 3 C LEU A 71 18.047 -9.597 -1.080 1.00 0.00 C ATOM 4 O LEU A 71 17.835 -8.424 -0.786 1.00 0.00 O ATOM 5 CB LEU A 71 16.171 -11.230 -0.788 1.00 0.00 C ATOM 6 CG LEU A 71 15.914 -12.726 -0.606 1.00 0.00 C ATOM 7 CD1 LEU A 71 15.931 -13.095 0.869 1.00 0.00 C ATOM 8 CD2 LEU A 71 14.588 -13.121 -1.240 1.00 0.00 C ATOM 0 HA LEU A 71 18.217 -11.544 -0.219 1.00 0.00 H new ATOM 0 HB2 LEU A 71 15.357 -10.678 -0.319 1.00 0.00 H new ATOM 0 HB3 LEU A 71 16.141 -10.999 -1.853 1.00 0.00 H new ATOM 0 HG LEU A 71 16.712 -13.275 -1.107 1.00 0.00 H new ATOM 0 HD11 LEU A 71 15.746 -14.164 0.979 1.00 0.00 H new ATOM 0 HD12 LEU A 71 16.904 -12.849 1.294 1.00 0.00 H new ATOM 0 HD13 LEU A 71 15.155 -12.537 1.393 1.00 0.00 H new ATOM 0 HD21 LEU A 71 14.422 -14.189 -1.101 1.00 0.00 H new ATOM 0 HD22 LEU A 71 13.779 -12.563 -0.768 1.00 0.00 H new ATOM 0 HD23 LEU A 71 14.612 -12.894 -2.306 1.00 0.00 H new ATOM 20 N SER A 72 18.758 -9.958 -2.141 1.00 0.00 N ATOM 21 CA SER A 72 19.339 -8.969 -3.043 1.00 0.00 C ATOM 22 C SER A 72 18.464 -8.776 -4.277 1.00 0.00 C ATOM 23 O SER A 72 18.194 -9.726 -5.012 1.00 0.00 O ATOM 24 CB SER A 72 20.747 -9.396 -3.464 1.00 0.00 C ATOM 25 OG SER A 72 20.890 -10.805 -3.412 1.00 0.00 O ATOM 0 H SER A 72 18.947 -10.927 -2.399 1.00 0.00 H new ATOM 0 HA SER A 72 19.398 -8.020 -2.510 1.00 0.00 H new ATOM 0 HB2 SER A 72 20.950 -9.044 -4.475 1.00 0.00 H new ATOM 0 HB3 SER A 72 21.483 -8.928 -2.810 1.00 0.00 H new ATOM 0 HG SER A 72 21.798 -11.052 -3.687 1.00 0.00 H new ATOM 31 N CYS A 73 18.018 -7.542 -4.501 1.00 0.00 N ATOM 32 CA CYS A 73 17.168 -7.234 -5.649 1.00 0.00 C ATOM 33 C CYS A 73 17.758 -6.112 -6.498 1.00 0.00 C ATOM 34 O CYS A 73 18.566 -5.315 -6.020 1.00 0.00 O ATOM 35 CB CYS A 73 15.764 -6.849 -5.182 1.00 0.00 C ATOM 36 SG CYS A 73 15.717 -5.426 -4.045 1.00 0.00 S ATOM 0 H CYS A 73 18.230 -6.742 -3.905 1.00 0.00 H new ATOM 0 HA CYS A 73 17.110 -8.131 -6.266 1.00 0.00 H new ATOM 0 HB2 CYS A 73 15.153 -6.622 -6.055 1.00 0.00 H new ATOM 0 HB3 CYS A 73 15.309 -7.708 -4.689 1.00 0.00 H new ATOM 41 N LEU A 74 17.343 -6.057 -7.761 1.00 0.00 N ATOM 42 CA LEU A 74 17.819 -5.035 -8.688 1.00 0.00 C ATOM 43 C LEU A 74 16.715 -4.031 -8.998 1.00 0.00 C ATOM 44 O LEU A 74 15.638 -4.401 -9.467 1.00 0.00 O ATOM 45 CB LEU A 74 18.312 -5.684 -9.983 1.00 0.00 C ATOM 46 CG LEU A 74 19.697 -6.328 -9.899 1.00 0.00 C ATOM 47 CD1 LEU A 74 19.577 -7.807 -9.568 1.00 0.00 C ATOM 48 CD2 LEU A 74 20.457 -6.131 -11.202 1.00 0.00 C ATOM 0 H LEU A 74 16.675 -6.712 -8.167 1.00 0.00 H new ATOM 0 HA LEU A 74 18.647 -4.506 -8.217 1.00 0.00 H new ATOM 0 HB2 LEU A 74 17.593 -6.444 -10.287 1.00 0.00 H new ATOM 0 HB3 LEU A 74 18.327 -4.928 -10.768 1.00 0.00 H new ATOM 0 HG LEU A 74 20.256 -5.841 -9.100 1.00 0.00 H new ATOM 0 HD11 LEU A 74 20.572 -8.249 -9.512 1.00 0.00 H new ATOM 0 HD12 LEU A 74 19.073 -7.925 -8.609 1.00 0.00 H new ATOM 0 HD13 LEU A 74 19.000 -8.308 -10.345 1.00 0.00 H new ATOM 0 HD21 LEU A 74 21.440 -6.596 -11.124 1.00 0.00 H new ATOM 0 HD22 LEU A 74 19.902 -6.591 -12.020 1.00 0.00 H new ATOM 0 HD23 LEU A 74 20.574 -5.065 -11.397 1.00 0.00 H new ATOM 60 N THR A 75 16.990 -2.760 -8.732 1.00 0.00 N ATOM 61 CA THR A 75 16.020 -1.697 -8.983 1.00 0.00 C ATOM 62 C THR A 75 15.908 -1.412 -10.480 1.00 0.00 C ATOM 63 O THR A 75 16.679 -1.948 -11.276 1.00 0.00 O ATOM 64 CB THR A 75 16.428 -0.421 -8.240 1.00 0.00 C ATOM 65 OG1 THR A 75 17.401 0.304 -8.974 1.00 0.00 O ATOM 66 CG2 THR A 75 16.994 -0.681 -6.861 1.00 0.00 C ATOM 0 H THR A 75 17.876 -2.438 -8.343 1.00 0.00 H new ATOM 0 HA THR A 75 15.048 -2.028 -8.617 1.00 0.00 H new ATOM 0 HB THR A 75 15.507 0.152 -8.134 1.00 0.00 H new ATOM 0 HG1 THR A 75 17.414 1.235 -8.669 1.00 0.00 H new ATOM 0 HG21 THR A 75 17.261 0.266 -6.393 1.00 0.00 H new ATOM 0 HG22 THR A 75 16.247 -1.189 -6.251 1.00 0.00 H new ATOM 0 HG23 THR A 75 17.882 -1.308 -6.944 1.00 0.00 H new ATOM 74 N PRO A 76 14.949 -0.561 -10.889 1.00 0.00 N ATOM 75 CA PRO A 76 14.760 -0.214 -12.300 1.00 0.00 C ATOM 76 C PRO A 76 16.055 0.271 -12.940 1.00 0.00 C ATOM 77 O PRO A 76 16.286 0.070 -14.132 1.00 0.00 O ATOM 78 CB PRO A 76 13.725 0.912 -12.258 1.00 0.00 C ATOM 79 CG PRO A 76 12.979 0.687 -10.988 1.00 0.00 C ATOM 80 CD PRO A 76 13.982 0.133 -10.016 1.00 0.00 C ATOM 0 HA PRO A 76 14.444 -1.069 -12.897 1.00 0.00 H new ATOM 0 HB2 PRO A 76 14.203 1.891 -12.269 1.00 0.00 H new ATOM 0 HB3 PRO A 76 13.060 0.872 -13.121 1.00 0.00 H new ATOM 0 HG2 PRO A 76 12.548 1.617 -10.618 1.00 0.00 H new ATOM 0 HG3 PRO A 76 12.154 -0.009 -11.137 1.00 0.00 H new ATOM 0 HD2 PRO A 76 14.458 0.923 -9.435 1.00 0.00 H new ATOM 0 HD3 PRO A 76 13.519 -0.551 -9.305 1.00 0.00 H new ATOM 88 N ASP A 77 16.902 0.898 -12.132 1.00 0.00 N ATOM 89 CA ASP A 77 18.185 1.403 -12.607 1.00 0.00 C ATOM 90 C ASP A 77 19.215 0.277 -12.693 1.00 0.00 C ATOM 91 O ASP A 77 20.318 0.470 -13.202 1.00 0.00 O ATOM 92 CB ASP A 77 18.696 2.510 -11.682 1.00 0.00 C ATOM 93 CG ASP A 77 19.250 3.695 -12.450 1.00 0.00 C ATOM 94 OD1 ASP A 77 18.520 4.245 -13.301 1.00 0.00 O ATOM 95 OD2 ASP A 77 20.415 4.071 -12.199 1.00 0.00 O ATOM 0 H ASP A 77 16.723 1.069 -11.143 1.00 0.00 H new ATOM 0 HA ASP A 77 18.039 1.814 -13.606 1.00 0.00 H new ATOM 0 HB2 ASP A 77 17.883 2.846 -11.038 1.00 0.00 H new ATOM 0 HB3 ASP A 77 19.472 2.107 -11.032 1.00 0.00 H new ATOM 100 N ASN A 78 18.845 -0.901 -12.188 1.00 0.00 N ATOM 101 CA ASN A 78 19.729 -2.064 -12.202 1.00 0.00 C ATOM 102 C ASN A 78 20.882 -1.884 -11.221 1.00 0.00 C ATOM 103 O ASN A 78 22.016 -2.277 -11.495 1.00 0.00 O ATOM 104 CB ASN A 78 20.265 -2.322 -13.615 1.00 0.00 C ATOM 105 CG ASN A 78 19.591 -3.509 -14.278 1.00 0.00 C ATOM 106 OD1 ASN A 78 18.429 -3.436 -14.676 1.00 0.00 O ATOM 107 ND2 ASN A 78 20.322 -4.612 -14.397 1.00 0.00 N ATOM 0 H ASN A 78 17.934 -1.074 -11.763 1.00 0.00 H new ATOM 0 HA ASN A 78 19.147 -2.931 -11.890 1.00 0.00 H new ATOM 0 HB2 ASN A 78 20.114 -1.433 -14.227 1.00 0.00 H new ATOM 0 HB3 ASN A 78 21.340 -2.497 -13.567 1.00 0.00 H new ATOM 0 HD21 ASN A 78 19.923 -5.444 -14.833 1.00 0.00 H new ATOM 0 HD22 ASN A 78 21.282 -4.627 -14.052 1.00 0.00 H new ATOM 114 N LYS A 79 20.577 -1.300 -10.070 1.00 0.00 N ATOM 115 CA LYS A 79 21.575 -1.078 -9.033 1.00 0.00 C ATOM 116 C LYS A 79 21.380 -2.085 -7.902 1.00 0.00 C ATOM 117 O LYS A 79 20.409 -1.997 -7.149 1.00 0.00 O ATOM 118 CB LYS A 79 21.476 0.347 -8.490 1.00 0.00 C ATOM 119 CG LYS A 79 20.051 0.796 -8.211 1.00 0.00 C ATOM 120 CD LYS A 79 20.020 2.101 -7.432 1.00 0.00 C ATOM 121 CE LYS A 79 19.051 2.031 -6.261 1.00 0.00 C ATOM 122 NZ LYS A 79 19.080 3.274 -5.442 1.00 0.00 N ATOM 0 H LYS A 79 19.642 -0.970 -9.831 1.00 0.00 H new ATOM 0 HA LYS A 79 22.566 -1.214 -9.466 1.00 0.00 H new ATOM 0 HB2 LYS A 79 22.056 0.417 -7.570 1.00 0.00 H new ATOM 0 HB3 LYS A 79 21.930 1.032 -9.206 1.00 0.00 H new ATOM 0 HG2 LYS A 79 19.517 0.921 -9.153 1.00 0.00 H new ATOM 0 HG3 LYS A 79 19.528 0.023 -7.648 1.00 0.00 H new ATOM 0 HD2 LYS A 79 21.020 2.330 -7.064 1.00 0.00 H new ATOM 0 HD3 LYS A 79 19.731 2.915 -8.096 1.00 0.00 H new ATOM 0 HE2 LYS A 79 18.041 1.866 -6.635 1.00 0.00 H new ATOM 0 HE3 LYS A 79 19.302 1.176 -5.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 18.900 3.037 -4.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 20.013 3.725 -5.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 18.347 3.929 -5.780 1.00 0.00 H new ATOM 136 N PRO A 80 22.291 -3.066 -7.771 1.00 0.00 N ATOM 137 CA PRO A 80 22.198 -4.091 -6.733 1.00 0.00 C ATOM 138 C PRO A 80 21.817 -3.522 -5.372 1.00 0.00 C ATOM 139 O PRO A 80 22.478 -2.624 -4.849 1.00 0.00 O ATOM 140 CB PRO A 80 23.603 -4.677 -6.694 1.00 0.00 C ATOM 141 CG PRO A 80 24.124 -4.505 -8.080 1.00 0.00 C ATOM 142 CD PRO A 80 23.476 -3.259 -8.629 1.00 0.00 C ATOM 0 HA PRO A 80 21.419 -4.821 -6.954 1.00 0.00 H new ATOM 0 HB2 PRO A 80 24.229 -4.157 -5.969 1.00 0.00 H new ATOM 0 HB3 PRO A 80 23.586 -5.728 -6.405 1.00 0.00 H new ATOM 0 HG2 PRO A 80 25.210 -4.409 -8.077 1.00 0.00 H new ATOM 0 HG3 PRO A 80 23.882 -5.371 -8.696 1.00 0.00 H new ATOM 0 HD2 PRO A 80 24.149 -2.403 -8.578 1.00 0.00 H new ATOM 0 HD3 PRO A 80 23.196 -3.382 -9.675 1.00 0.00 H new ATOM 150 N GLY A 81 20.744 -4.062 -4.806 1.00 0.00 N ATOM 151 CA GLY A 81 20.277 -3.613 -3.508 1.00 0.00 C ATOM 152 C GLY A 81 19.750 -4.758 -2.670 1.00 0.00 C ATOM 153 O GLY A 81 20.253 -5.878 -2.757 1.00 0.00 O ATOM 0 H GLY A 81 20.187 -4.806 -5.225 1.00 0.00 H new ATOM 0 HA2 GLY A 81 21.093 -3.122 -2.979 1.00 0.00 H new ATOM 0 HA3 GLY A 81 19.491 -2.870 -3.642 1.00 0.00 H new ATOM 157 N LYS A 82 18.735 -4.485 -1.859 1.00 0.00 N ATOM 158 CA LYS A 82 18.151 -5.514 -1.011 1.00 0.00 C ATOM 159 C LYS A 82 16.628 -5.480 -1.075 1.00 0.00 C ATOM 160 O LYS A 82 16.030 -4.423 -1.267 1.00 0.00 O ATOM 161 CB LYS A 82 18.621 -5.346 0.435 1.00 0.00 C ATOM 162 CG LYS A 82 20.111 -5.580 0.622 1.00 0.00 C ATOM 163 CD LYS A 82 20.753 -4.475 1.450 1.00 0.00 C ATOM 164 CE LYS A 82 21.613 -5.042 2.569 1.00 0.00 C ATOM 165 NZ LYS A 82 23.057 -5.066 2.203 1.00 0.00 N ATOM 0 H LYS A 82 18.302 -3.566 -1.771 1.00 0.00 H new ATOM 0 HA LYS A 82 18.486 -6.483 -1.381 1.00 0.00 H new ATOM 0 HB2 LYS A 82 18.375 -4.340 0.774 1.00 0.00 H new ATOM 0 HB3 LYS A 82 18.070 -6.040 1.070 1.00 0.00 H new ATOM 0 HG2 LYS A 82 20.270 -6.541 1.111 1.00 0.00 H new ATOM 0 HG3 LYS A 82 20.596 -5.634 -0.352 1.00 0.00 H new ATOM 0 HD2 LYS A 82 21.364 -3.844 0.805 1.00 0.00 H new ATOM 0 HD3 LYS A 82 19.976 -3.839 1.874 1.00 0.00 H new ATOM 0 HE2 LYS A 82 21.477 -4.444 3.470 1.00 0.00 H new ATOM 0 HE3 LYS A 82 21.281 -6.053 2.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 23.609 -5.459 2.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 23.191 -5.657 1.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 23.381 -4.098 2.003 1.00 0.00 H new ATOM 179 N CYS A 83 16.009 -6.645 -0.917 1.00 0.00 N ATOM 180 CA CYS A 83 14.558 -6.754 -0.962 1.00 0.00 C ATOM 181 C CYS A 83 13.990 -7.058 0.418 1.00 0.00 C ATOM 182 O CYS A 83 14.446 -7.976 1.104 1.00 0.00 O ATOM 183 CB CYS A 83 14.141 -7.850 -1.945 1.00 0.00 C ATOM 184 SG CYS A 83 12.372 -7.830 -2.380 1.00 0.00 S ATOM 0 H CYS A 83 16.492 -7.529 -0.756 1.00 0.00 H new ATOM 0 HA CYS A 83 14.158 -5.797 -1.297 1.00 0.00 H new ATOM 0 HB2 CYS A 83 14.729 -7.747 -2.857 1.00 0.00 H new ATOM 0 HB3 CYS A 83 14.387 -8.821 -1.515 1.00 0.00 H new ATOM 189 N VAL A 84 12.990 -6.280 0.816 1.00 0.00 N ATOM 190 CA VAL A 84 12.345 -6.454 2.111 1.00 0.00 C ATOM 191 C VAL A 84 10.842 -6.229 2.005 1.00 0.00 C ATOM 192 O VAL A 84 10.369 -5.558 1.088 1.00 0.00 O ATOM 193 CB VAL A 84 12.922 -5.486 3.161 1.00 0.00 C ATOM 194 CG1 VAL A 84 14.367 -5.837 3.475 1.00 0.00 C ATOM 195 CG2 VAL A 84 12.805 -4.048 2.680 1.00 0.00 C ATOM 0 H VAL A 84 12.607 -5.518 0.256 1.00 0.00 H new ATOM 0 HA VAL A 84 12.539 -7.479 2.428 1.00 0.00 H new ATOM 0 HB VAL A 84 12.343 -5.586 4.079 1.00 0.00 H new ATOM 0 HG11 VAL A 84 14.757 -5.142 4.219 1.00 0.00 H new ATOM 0 HG12 VAL A 84 14.418 -6.853 3.866 1.00 0.00 H new ATOM 0 HG13 VAL A 84 14.964 -5.768 2.566 1.00 0.00 H new ATOM 0 HG21 VAL A 84 13.217 -3.377 3.434 1.00 0.00 H new ATOM 0 HG22 VAL A 84 13.358 -3.930 1.748 1.00 0.00 H new ATOM 0 HG23 VAL A 84 11.756 -3.804 2.513 1.00 0.00 H new ATOM 205 N ASN A 85 10.093 -6.795 2.946 1.00 0.00 N ATOM 206 CA ASN A 85 8.642 -6.655 2.955 1.00 0.00 C ATOM 207 C ASN A 85 8.233 -5.185 2.937 1.00 0.00 C ATOM 208 O ASN A 85 9.079 -4.297 2.833 1.00 0.00 O ATOM 209 CB ASN A 85 8.050 -7.347 4.186 1.00 0.00 C ATOM 210 CG ASN A 85 7.555 -8.747 3.879 1.00 0.00 C ATOM 211 OD1 ASN A 85 7.230 -9.066 2.736 1.00 0.00 O ATOM 212 ND2 ASN A 85 7.492 -9.589 4.904 1.00 0.00 N ATOM 0 H ASN A 85 10.467 -7.355 3.712 1.00 0.00 H new ATOM 0 HA ASN A 85 8.252 -7.131 2.055 1.00 0.00 H new ATOM 0 HB2 ASN A 85 8.805 -7.395 4.971 1.00 0.00 H new ATOM 0 HB3 ASN A 85 7.225 -6.750 4.574 1.00 0.00 H new ATOM 0 HD21 ASN A 85 7.164 -10.544 4.760 1.00 0.00 H new ATOM 0 HD22 ASN A 85 7.772 -9.281 5.835 1.00 0.00 H new ATOM 219 N ILE A 86 6.932 -4.936 3.039 1.00 0.00 N ATOM 220 CA ILE A 86 6.408 -3.574 3.034 1.00 0.00 C ATOM 221 C ILE A 86 6.308 -3.012 4.450 1.00 0.00 C ATOM 222 O ILE A 86 5.710 -1.959 4.672 1.00 0.00 O ATOM 223 CB ILE A 86 5.022 -3.515 2.361 1.00 0.00 C ATOM 224 CG1 ILE A 86 3.953 -4.149 3.258 1.00 0.00 C ATOM 225 CG2 ILE A 86 5.073 -4.220 1.018 1.00 0.00 C ATOM 226 CD1 ILE A 86 3.040 -3.138 3.917 1.00 0.00 C ATOM 0 H ILE A 86 6.219 -5.661 3.126 1.00 0.00 H new ATOM 0 HA ILE A 86 7.108 -2.965 2.462 1.00 0.00 H new ATOM 0 HB ILE A 86 4.754 -2.470 2.205 1.00 0.00 H new ATOM 0 HG12 ILE A 86 3.352 -4.836 2.663 1.00 0.00 H new ATOM 0 HG13 ILE A 86 4.443 -4.742 4.030 1.00 0.00 H new ATOM 0 HG21 ILE A 86 4.091 -4.176 0.546 1.00 0.00 H new ATOM 0 HG22 ILE A 86 5.806 -3.730 0.377 1.00 0.00 H new ATOM 0 HG23 ILE A 86 5.358 -5.262 1.165 1.00 0.00 H new ATOM 0 HD11 ILE A 86 2.309 -3.657 4.536 1.00 0.00 H new ATOM 0 HD12 ILE A 86 3.631 -2.466 4.539 1.00 0.00 H new ATOM 0 HD13 ILE A 86 2.522 -2.562 3.151 1.00 0.00 H new ATOM 238 N LYS A 87 6.899 -3.724 5.402 1.00 0.00 N ATOM 239 CA LYS A 87 6.879 -3.301 6.799 1.00 0.00 C ATOM 240 C LYS A 87 8.257 -3.456 7.435 1.00 0.00 C ATOM 241 O LYS A 87 8.374 -3.642 8.646 1.00 0.00 O ATOM 242 CB LYS A 87 5.847 -4.114 7.584 1.00 0.00 C ATOM 243 CG LYS A 87 6.169 -5.599 7.654 1.00 0.00 C ATOM 244 CD LYS A 87 5.018 -6.449 7.141 1.00 0.00 C ATOM 245 CE LYS A 87 5.477 -7.854 6.784 1.00 0.00 C ATOM 246 NZ LYS A 87 4.417 -8.620 6.071 1.00 0.00 N ATOM 0 H LYS A 87 7.398 -4.597 5.233 1.00 0.00 H new ATOM 0 HA LYS A 87 6.602 -2.247 6.830 1.00 0.00 H new ATOM 0 HB2 LYS A 87 5.778 -3.717 8.597 1.00 0.00 H new ATOM 0 HB3 LYS A 87 4.868 -3.984 7.124 1.00 0.00 H new ATOM 0 HG2 LYS A 87 7.064 -5.805 7.067 1.00 0.00 H new ATOM 0 HG3 LYS A 87 6.394 -5.874 8.684 1.00 0.00 H new ATOM 0 HD2 LYS A 87 4.237 -6.502 7.900 1.00 0.00 H new ATOM 0 HD3 LYS A 87 4.578 -5.975 6.264 1.00 0.00 H new ATOM 0 HE2 LYS A 87 6.367 -7.797 6.158 1.00 0.00 H new ATOM 0 HE3 LYS A 87 5.760 -8.385 7.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 4.769 -9.572 5.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 3.576 -8.697 6.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 4.165 -8.127 5.191 1.00 0.00 H new ATOM 260 N LYS A 88 9.296 -3.378 6.610 1.00 0.00 N ATOM 261 CA LYS A 88 10.666 -3.507 7.092 1.00 0.00 C ATOM 262 C LYS A 88 11.508 -2.312 6.662 1.00 0.00 C ATOM 263 O LYS A 88 12.277 -1.766 7.453 1.00 0.00 O ATOM 264 CB LYS A 88 11.293 -4.802 6.572 1.00 0.00 C ATOM 265 CG LYS A 88 12.251 -5.452 7.557 1.00 0.00 C ATOM 266 CD LYS A 88 12.218 -6.968 7.449 1.00 0.00 C ATOM 267 CE LYS A 88 12.286 -7.626 8.818 1.00 0.00 C ATOM 268 NZ LYS A 88 13.352 -7.029 9.668 1.00 0.00 N ATOM 0 H LYS A 88 9.215 -3.226 5.605 1.00 0.00 H new ATOM 0 HA LYS A 88 10.640 -3.537 8.181 1.00 0.00 H new ATOM 0 HB2 LYS A 88 10.499 -5.509 6.330 1.00 0.00 H new ATOM 0 HB3 LYS A 88 11.826 -4.591 5.645 1.00 0.00 H new ATOM 0 HG2 LYS A 88 13.264 -5.095 7.371 1.00 0.00 H new ATOM 0 HG3 LYS A 88 11.989 -5.153 8.572 1.00 0.00 H new ATOM 0 HD2 LYS A 88 11.305 -7.278 6.940 1.00 0.00 H new ATOM 0 HD3 LYS A 88 13.054 -7.309 6.839 1.00 0.00 H new ATOM 0 HE2 LYS A 88 11.323 -7.524 9.318 1.00 0.00 H new ATOM 0 HE3 LYS A 88 12.472 -8.693 8.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 13.695 -7.740 10.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 14.140 -6.715 9.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 12.967 -6.214 10.187 1.00 0.00 H new ATOM 282 N CYS A 89 11.355 -1.908 5.405 1.00 0.00 N ATOM 283 CA CYS A 89 12.103 -0.774 4.873 1.00 0.00 C ATOM 284 C CYS A 89 11.637 0.528 5.520 1.00 0.00 C ATOM 285 O CYS A 89 10.490 0.941 5.354 1.00 0.00 O ATOM 286 CB CYS A 89 11.943 -0.691 3.352 1.00 0.00 C ATOM 287 SG CYS A 89 13.442 -0.135 2.477 1.00 0.00 S ATOM 0 H CYS A 89 10.722 -2.348 4.737 1.00 0.00 H new ATOM 0 HA CYS A 89 13.157 -0.922 5.107 1.00 0.00 H new ATOM 0 HB2 CYS A 89 11.657 -1.672 2.973 1.00 0.00 H new ATOM 0 HB3 CYS A 89 11.125 -0.009 3.120 1.00 0.00 H new ATOM 292 N THR A 90 12.537 1.167 6.263 1.00 0.00 N ATOM 293 CA THR A 90 12.221 2.420 6.941 1.00 0.00 C ATOM 294 C THR A 90 11.739 3.476 5.952 1.00 0.00 C ATOM 295 O THR A 90 10.933 4.342 6.297 1.00 0.00 O ATOM 296 CB THR A 90 13.445 2.937 7.698 1.00 0.00 C ATOM 297 OG1 THR A 90 14.558 3.056 6.829 1.00 0.00 O ATOM 298 CG2 THR A 90 13.856 2.048 8.851 1.00 0.00 C ATOM 0 H THR A 90 13.491 0.837 6.411 1.00 0.00 H new ATOM 0 HA THR A 90 11.417 2.223 7.650 1.00 0.00 H new ATOM 0 HB THR A 90 13.149 3.907 8.097 1.00 0.00 H new ATOM 0 HG1 THR A 90 15.331 3.390 7.331 1.00 0.00 H new ATOM 0 HG21 THR A 90 14.730 2.473 9.344 1.00 0.00 H new ATOM 0 HG22 THR A 90 13.036 1.976 9.565 1.00 0.00 H new ATOM 0 HG23 THR A 90 14.099 1.054 8.475 1.00 0.00 H new ATOM 306 N HIS A 91 12.237 3.401 4.723 1.00 0.00 N ATOM 307 CA HIS A 91 11.855 4.355 3.687 1.00 0.00 C ATOM 308 C HIS A 91 10.356 4.286 3.412 1.00 0.00 C ATOM 309 O HIS A 91 9.720 5.301 3.135 1.00 0.00 O ATOM 310 CB HIS A 91 12.638 4.084 2.400 1.00 0.00 C ATOM 311 CG HIS A 91 13.187 5.324 1.765 1.00 0.00 C ATOM 312 ND1 HIS A 91 14.272 6.010 2.265 1.00 0.00 N ATOM 313 CD2 HIS A 91 12.794 6.002 0.659 1.00 0.00 C ATOM 314 CE1 HIS A 91 14.523 7.056 1.497 1.00 0.00 C ATOM 315 NE2 HIS A 91 13.641 7.072 0.516 1.00 0.00 N ATOM 0 H HIS A 91 12.904 2.692 4.420 1.00 0.00 H new ATOM 0 HA HIS A 91 12.094 5.357 4.043 1.00 0.00 H new ATOM 0 HB2 HIS A 91 13.460 3.403 2.620 1.00 0.00 H new ATOM 0 HB3 HIS A 91 11.987 3.578 1.687 1.00 0.00 H new ATOM 0 HD2 HIS A 91 11.968 5.747 0.011 1.00 0.00 H new ATOM 0 HE1 HIS A 91 15.315 7.775 1.647 1.00 0.00 H new ATOM 0 HE2 HIS A 91 13.596 7.768 -0.229 1.00 0.00 H new ATOM 324 N LEU A 92 9.801 3.082 3.494 1.00 0.00 N ATOM 325 CA LEU A 92 8.375 2.881 3.255 1.00 0.00 C ATOM 326 C LEU A 92 7.550 3.476 4.390 1.00 0.00 C ATOM 327 O LEU A 92 6.523 4.116 4.159 1.00 0.00 O ATOM 328 CB LEU A 92 8.064 1.391 3.109 1.00 0.00 C ATOM 329 CG LEU A 92 6.827 1.066 2.269 1.00 0.00 C ATOM 330 CD1 LEU A 92 6.564 -0.433 2.268 1.00 0.00 C ATOM 331 CD2 LEU A 92 5.615 1.821 2.793 1.00 0.00 C ATOM 0 H LEU A 92 10.315 2.231 3.724 1.00 0.00 H new ATOM 0 HA LEU A 92 8.110 3.390 2.328 1.00 0.00 H new ATOM 0 HB2 LEU A 92 8.927 0.897 2.663 1.00 0.00 H new ATOM 0 HB3 LEU A 92 7.932 0.964 4.103 1.00 0.00 H new ATOM 0 HG LEU A 92 7.012 1.383 1.243 1.00 0.00 H new ATOM 0 HD11 LEU A 92 5.681 -0.647 1.666 1.00 0.00 H new ATOM 0 HD12 LEU A 92 7.425 -0.953 1.847 1.00 0.00 H new ATOM 0 HD13 LEU A 92 6.398 -0.774 3.290 1.00 0.00 H new ATOM 0 HD21 LEU A 92 4.744 1.578 2.184 1.00 0.00 H new ATOM 0 HD22 LEU A 92 5.426 1.533 3.827 1.00 0.00 H new ATOM 0 HD23 LEU A 92 5.805 2.893 2.744 1.00 0.00 H new ATOM 343 N ALA A 93 8.009 3.262 5.616 1.00 0.00 N ATOM 344 CA ALA A 93 7.320 3.774 6.794 1.00 0.00 C ATOM 345 C ALA A 93 7.334 5.298 6.818 1.00 0.00 C ATOM 346 O ALA A 93 6.412 5.929 7.336 1.00 0.00 O ATOM 347 CB ALA A 93 7.955 3.217 8.059 1.00 0.00 C ATOM 0 H ALA A 93 8.858 2.736 5.821 1.00 0.00 H new ATOM 0 HA ALA A 93 6.281 3.448 6.749 1.00 0.00 H new ATOM 0 HB1 ALA A 93 7.431 3.607 8.931 1.00 0.00 H new ATOM 0 HB2 ALA A 93 7.887 2.129 8.052 1.00 0.00 H new ATOM 0 HB3 ALA A 93 9.003 3.515 8.102 1.00 0.00 H new ATOM 353 N GLU A 94 8.387 5.888 6.258 1.00 0.00 N ATOM 354 CA GLU A 94 8.519 7.339 6.220 1.00 0.00 C ATOM 355 C GLU A 94 7.508 7.954 5.259 1.00 0.00 C ATOM 356 O GLU A 94 6.918 8.995 5.546 1.00 0.00 O ATOM 357 CB GLU A 94 9.939 7.733 5.809 1.00 0.00 C ATOM 358 CG GLU A 94 10.304 9.162 6.178 1.00 0.00 C ATOM 359 CD GLU A 94 11.781 9.452 5.991 1.00 0.00 C ATOM 360 OE1 GLU A 94 12.565 9.167 6.922 1.00 0.00 O ATOM 361 OE2 GLU A 94 12.154 9.963 4.915 1.00 0.00 O ATOM 0 H GLU A 94 9.160 5.383 5.825 1.00 0.00 H new ATOM 0 HA GLU A 94 8.319 7.722 7.221 1.00 0.00 H new ATOM 0 HB2 GLU A 94 10.647 7.052 6.281 1.00 0.00 H new ATOM 0 HB3 GLU A 94 10.045 7.606 4.732 1.00 0.00 H new ATOM 0 HG2 GLU A 94 9.722 9.851 5.567 1.00 0.00 H new ATOM 0 HG3 GLU A 94 10.030 9.347 7.217 1.00 0.00 H new ATOM 368 N ILE A 95 7.315 7.302 4.120 1.00 0.00 N ATOM 369 CA ILE A 95 6.375 7.784 3.115 1.00 0.00 C ATOM 370 C ILE A 95 4.938 7.676 3.614 1.00 0.00 C ATOM 371 O ILE A 95 4.097 8.519 3.302 1.00 0.00 O ATOM 372 CB ILE A 95 6.510 6.999 1.795 1.00 0.00 C ATOM 373 CG1 ILE A 95 7.970 6.975 1.335 1.00 0.00 C ATOM 374 CG2 ILE A 95 5.623 7.611 0.719 1.00 0.00 C ATOM 375 CD1 ILE A 95 8.325 5.749 0.520 1.00 0.00 C ATOM 0 H ILE A 95 7.796 6.439 3.868 1.00 0.00 H new ATOM 0 HA ILE A 95 6.616 8.831 2.931 1.00 0.00 H new ATOM 0 HB ILE A 95 6.185 5.973 1.968 1.00 0.00 H new ATOM 0 HG12 ILE A 95 8.171 7.867 0.742 1.00 0.00 H new ATOM 0 HG13 ILE A 95 8.619 7.021 2.209 1.00 0.00 H new ATOM 0 HG21 ILE A 95 5.730 7.045 -0.206 1.00 0.00 H new ATOM 0 HG22 ILE A 95 4.583 7.581 1.044 1.00 0.00 H new ATOM 0 HG23 ILE A 95 5.920 8.646 0.548 1.00 0.00 H new ATOM 0 HD11 ILE A 95 9.374 5.798 0.228 1.00 0.00 H new ATOM 0 HD12 ILE A 95 8.156 4.853 1.118 1.00 0.00 H new ATOM 0 HD13 ILE A 95 7.701 5.712 -0.373 1.00 0.00 H new ATOM 387 N GLU A 96 4.665 6.633 4.390 1.00 0.00 N ATOM 388 CA GLU A 96 3.330 6.413 4.933 1.00 0.00 C ATOM 389 C GLU A 96 2.978 7.477 5.968 1.00 0.00 C ATOM 390 O GLU A 96 1.822 7.883 6.084 1.00 0.00 O ATOM 391 CB GLU A 96 3.237 5.021 5.561 1.00 0.00 C ATOM 392 CG GLU A 96 1.858 4.391 5.445 1.00 0.00 C ATOM 393 CD GLU A 96 1.684 3.197 6.361 1.00 0.00 C ATOM 394 OE1 GLU A 96 1.333 3.402 7.542 1.00 0.00 O ATOM 395 OE2 GLU A 96 1.899 2.056 5.898 1.00 0.00 O ATOM 0 H GLU A 96 5.351 5.927 4.657 1.00 0.00 H new ATOM 0 HA GLU A 96 2.616 6.483 4.113 1.00 0.00 H new ATOM 0 HB2 GLU A 96 3.967 4.367 5.084 1.00 0.00 H new ATOM 0 HB3 GLU A 96 3.509 5.088 6.614 1.00 0.00 H new ATOM 0 HG2 GLU A 96 1.100 5.138 5.680 1.00 0.00 H new ATOM 0 HG3 GLU A 96 1.690 4.081 4.414 1.00 0.00 H new ATOM 402 N GLU A 97 3.981 7.922 6.718 1.00 0.00 N ATOM 403 CA GLU A 97 3.775 8.937 7.742 1.00 0.00 C ATOM 404 C GLU A 97 3.863 10.340 7.149 1.00 0.00 C ATOM 405 O GLU A 97 3.154 11.252 7.575 1.00 0.00 O ATOM 406 CB GLU A 97 4.804 8.779 8.863 1.00 0.00 C ATOM 407 CG GLU A 97 6.236 9.015 8.412 1.00 0.00 C ATOM 408 CD GLU A 97 7.236 8.875 9.543 1.00 0.00 C ATOM 409 OE1 GLU A 97 7.103 9.608 10.545 1.00 0.00 O ATOM 410 OE2 GLU A 97 8.149 8.031 9.427 1.00 0.00 O ATOM 0 H GLU A 97 4.944 7.595 6.635 1.00 0.00 H new ATOM 0 HA GLU A 97 2.775 8.800 8.154 1.00 0.00 H new ATOM 0 HB2 GLU A 97 4.565 9.477 9.665 1.00 0.00 H new ATOM 0 HB3 GLU A 97 4.724 7.775 9.280 1.00 0.00 H new ATOM 0 HG2 GLU A 97 6.485 8.306 7.622 1.00 0.00 H new ATOM 0 HG3 GLU A 97 6.317 10.013 7.982 1.00 0.00 H new ATOM 417 N ASP A 98 4.739 10.503 6.163 1.00 0.00 N ATOM 418 CA ASP A 98 4.921 11.795 5.509 1.00 0.00 C ATOM 419 C ASP A 98 3.956 11.951 4.335 1.00 0.00 C ATOM 420 O ASP A 98 3.390 10.972 3.852 1.00 0.00 O ATOM 421 CB ASP A 98 6.363 11.944 5.021 1.00 0.00 C ATOM 422 CG ASP A 98 7.315 12.322 6.138 1.00 0.00 C ATOM 423 OD1 ASP A 98 6.926 13.141 6.998 1.00 0.00 O ATOM 424 OD2 ASP A 98 8.449 11.800 6.155 1.00 0.00 O ATOM 0 H ASP A 98 5.333 9.758 5.799 1.00 0.00 H new ATOM 0 HA ASP A 98 4.709 12.577 6.238 1.00 0.00 H new ATOM 0 HB2 ASP A 98 6.690 11.007 4.570 1.00 0.00 H new ATOM 0 HB3 ASP A 98 6.403 12.704 4.241 1.00 0.00 H new ATOM 429 N PRO A 99 3.756 13.193 3.860 1.00 0.00 N ATOM 430 CA PRO A 99 2.855 13.473 2.737 1.00 0.00 C ATOM 431 C PRO A 99 3.131 12.577 1.534 1.00 0.00 C ATOM 432 O PRO A 99 4.261 12.506 1.048 1.00 0.00 O ATOM 433 CB PRO A 99 3.155 14.933 2.397 1.00 0.00 C ATOM 434 CG PRO A 99 3.651 15.523 3.671 1.00 0.00 C ATOM 435 CD PRO A 99 4.393 14.420 4.377 1.00 0.00 C ATOM 0 HA PRO A 99 1.812 13.287 2.995 1.00 0.00 H new ATOM 0 HB2 PRO A 99 3.902 15.010 1.607 1.00 0.00 H new ATOM 0 HB3 PRO A 99 2.262 15.449 2.043 1.00 0.00 H new ATOM 0 HG2 PRO A 99 4.306 16.373 3.479 1.00 0.00 H new ATOM 0 HG3 PRO A 99 2.824 15.889 4.280 1.00 0.00 H new ATOM 0 HD2 PRO A 99 5.459 14.445 4.152 1.00 0.00 H new ATOM 0 HD3 PRO A 99 4.294 14.498 5.460 1.00 0.00 H new ATOM 443 N ILE A 100 2.096 11.893 1.061 1.00 0.00 N ATOM 444 CA ILE A 100 2.225 11.002 -0.082 1.00 0.00 C ATOM 445 C ILE A 100 1.529 11.582 -1.309 1.00 0.00 C ATOM 446 O ILE A 100 0.628 12.413 -1.190 1.00 0.00 O ATOM 447 CB ILE A 100 1.640 9.609 0.225 1.00 0.00 C ATOM 448 CG1 ILE A 100 1.855 8.666 -0.960 1.00 0.00 C ATOM 449 CG2 ILE A 100 0.161 9.716 0.563 1.00 0.00 C ATOM 450 CD1 ILE A 100 1.734 7.203 -0.597 1.00 0.00 C ATOM 0 H ILE A 100 1.156 11.940 1.454 1.00 0.00 H new ATOM 0 HA ILE A 100 3.290 10.899 -0.290 1.00 0.00 H new ATOM 0 HB ILE A 100 2.161 9.198 1.090 1.00 0.00 H new ATOM 0 HG12 ILE A 100 1.128 8.901 -1.737 1.00 0.00 H new ATOM 0 HG13 ILE A 100 2.843 8.847 -1.383 1.00 0.00 H new ATOM 0 HG21 ILE A 100 -0.236 8.724 0.777 1.00 0.00 H new ATOM 0 HG22 ILE A 100 0.033 10.354 1.437 1.00 0.00 H new ATOM 0 HG23 ILE A 100 -0.375 10.147 -0.283 1.00 0.00 H new ATOM 0 HD11 ILE A 100 1.898 6.593 -1.485 1.00 0.00 H new ATOM 0 HD12 ILE A 100 2.479 6.953 0.158 1.00 0.00 H new ATOM 0 HD13 ILE A 100 0.737 7.007 -0.202 1.00 0.00 H new ATOM 462 N GLY A 101 1.953 11.137 -2.486 1.00 0.00 N ATOM 463 CA GLY A 101 1.361 11.619 -3.720 1.00 0.00 C ATOM 464 C GLY A 101 1.322 10.554 -4.798 1.00 0.00 C ATOM 465 O GLY A 101 1.705 9.409 -4.563 1.00 0.00 O ATOM 0 H GLY A 101 2.697 10.450 -2.608 1.00 0.00 H new ATOM 0 HA2 GLY A 101 0.348 11.968 -3.521 1.00 0.00 H new ATOM 0 HA3 GLY A 101 1.929 12.477 -4.081 1.00 0.00 H new ATOM 469 N GLU A 102 0.861 10.934 -5.986 1.00 0.00 N ATOM 470 CA GLU A 102 0.774 10.003 -7.105 1.00 0.00 C ATOM 471 C GLU A 102 2.163 9.559 -7.553 1.00 0.00 C ATOM 472 O GLU A 102 2.349 8.426 -7.998 1.00 0.00 O ATOM 473 CB GLU A 102 0.032 10.652 -8.276 1.00 0.00 C ATOM 474 CG GLU A 102 0.656 11.955 -8.746 1.00 0.00 C ATOM 475 CD GLU A 102 -0.367 13.058 -8.936 1.00 0.00 C ATOM 476 OE1 GLU A 102 -1.151 13.308 -7.996 1.00 0.00 O ATOM 477 OE2 GLU A 102 -0.383 13.672 -10.023 1.00 0.00 O ATOM 0 H GLU A 102 0.542 11.879 -6.198 1.00 0.00 H new ATOM 0 HA GLU A 102 0.221 9.124 -6.773 1.00 0.00 H new ATOM 0 HB2 GLU A 102 0.004 9.951 -9.110 1.00 0.00 H new ATOM 0 HB3 GLU A 102 -1.001 10.839 -7.982 1.00 0.00 H new ATOM 0 HG2 GLU A 102 1.402 12.278 -8.020 1.00 0.00 H new ATOM 0 HG3 GLU A 102 1.179 11.784 -9.687 1.00 0.00 H new ATOM 484 N ASP A 103 3.135 10.457 -7.432 1.00 0.00 N ATOM 485 CA ASP A 103 4.506 10.157 -7.824 1.00 0.00 C ATOM 486 C ASP A 103 5.143 9.164 -6.857 1.00 0.00 C ATOM 487 O ASP A 103 5.983 8.354 -7.248 1.00 0.00 O ATOM 488 CB ASP A 103 5.337 11.440 -7.876 1.00 0.00 C ATOM 489 CG ASP A 103 6.640 11.256 -8.626 1.00 0.00 C ATOM 490 OD1 ASP A 103 6.611 11.234 -9.875 1.00 0.00 O ATOM 491 OD2 ASP A 103 7.692 11.130 -7.965 1.00 0.00 O ATOM 0 H ASP A 103 2.998 11.399 -7.065 1.00 0.00 H new ATOM 0 HA ASP A 103 4.483 9.707 -8.817 1.00 0.00 H new ATOM 0 HB2 ASP A 103 4.754 12.228 -8.354 1.00 0.00 H new ATOM 0 HB3 ASP A 103 5.550 11.773 -6.860 1.00 0.00 H new ATOM 496 N GLU A 104 4.738 9.234 -5.595 1.00 0.00 N ATOM 497 CA GLU A 104 5.269 8.341 -4.571 1.00 0.00 C ATOM 498 C GLU A 104 4.753 6.919 -4.768 1.00 0.00 C ATOM 499 O GLU A 104 5.456 5.948 -4.488 1.00 0.00 O ATOM 500 CB GLU A 104 4.892 8.848 -3.176 1.00 0.00 C ATOM 501 CG GLU A 104 6.084 9.018 -2.249 1.00 0.00 C ATOM 502 CD GLU A 104 7.008 10.139 -2.685 1.00 0.00 C ATOM 503 OE1 GLU A 104 6.674 11.315 -2.432 1.00 0.00 O ATOM 504 OE2 GLU A 104 8.064 9.839 -3.281 1.00 0.00 O ATOM 0 H GLU A 104 4.044 9.900 -5.255 1.00 0.00 H new ATOM 0 HA GLU A 104 6.355 8.328 -4.662 1.00 0.00 H new ATOM 0 HB2 GLU A 104 4.378 9.804 -3.273 1.00 0.00 H new ATOM 0 HB3 GLU A 104 4.187 8.151 -2.723 1.00 0.00 H new ATOM 0 HG2 GLU A 104 5.728 9.218 -1.238 1.00 0.00 H new ATOM 0 HG3 GLU A 104 6.645 8.084 -2.210 1.00 0.00 H new ATOM 511 N THR A 105 3.522 6.804 -5.254 1.00 0.00 N ATOM 512 CA THR A 105 2.912 5.501 -5.491 1.00 0.00 C ATOM 513 C THR A 105 3.574 4.798 -6.671 1.00 0.00 C ATOM 514 O THR A 105 3.735 3.578 -6.669 1.00 0.00 O ATOM 515 CB THR A 105 1.412 5.654 -5.749 1.00 0.00 C ATOM 516 OG1 THR A 105 0.853 6.631 -4.890 1.00 0.00 O ATOM 517 CG2 THR A 105 0.636 4.369 -5.549 1.00 0.00 C ATOM 0 H THR A 105 2.927 7.598 -5.492 1.00 0.00 H new ATOM 0 HA THR A 105 3.058 4.892 -4.599 1.00 0.00 H new ATOM 0 HB THR A 105 1.327 5.952 -6.794 1.00 0.00 H new ATOM 0 HG1 THR A 105 -0.106 6.716 -5.071 1.00 0.00 H new ATOM 0 HG21 THR A 105 -0.421 4.547 -5.748 1.00 0.00 H new ATOM 0 HG22 THR A 105 1.011 3.608 -6.233 1.00 0.00 H new ATOM 0 HG23 THR A 105 0.759 4.026 -4.522 1.00 0.00 H new ATOM 525 N THR A 106 3.956 5.577 -7.675 1.00 0.00 N ATOM 526 CA THR A 106 4.602 5.031 -8.863 1.00 0.00 C ATOM 527 C THR A 106 6.026 4.586 -8.548 1.00 0.00 C ATOM 528 O THR A 106 6.520 3.610 -9.110 1.00 0.00 O ATOM 529 CB THR A 106 4.617 6.071 -9.986 1.00 0.00 C ATOM 530 OG1 THR A 106 3.421 6.830 -9.981 1.00 0.00 O ATOM 531 CG2 THR A 106 4.770 5.463 -11.363 1.00 0.00 C ATOM 0 H THR A 106 3.830 6.589 -7.691 1.00 0.00 H new ATOM 0 HA THR A 106 4.031 4.162 -9.191 1.00 0.00 H new ATOM 0 HB THR A 106 5.485 6.700 -9.787 1.00 0.00 H new ATOM 0 HG1 THR A 106 3.404 7.408 -9.190 1.00 0.00 H new ATOM 0 HG21 THR A 106 4.773 6.255 -12.112 1.00 0.00 H new ATOM 0 HG22 THR A 106 5.708 4.911 -11.415 1.00 0.00 H new ATOM 0 HG23 THR A 106 3.939 4.785 -11.556 1.00 0.00 H new ATOM 539 N TYR A 107 6.679 5.308 -7.643 1.00 0.00 N ATOM 540 CA TYR A 107 8.046 4.988 -7.250 1.00 0.00 C ATOM 541 C TYR A 107 8.088 3.692 -6.448 1.00 0.00 C ATOM 542 O TYR A 107 9.046 2.925 -6.538 1.00 0.00 O ATOM 543 CB TYR A 107 8.646 6.134 -6.431 1.00 0.00 C ATOM 544 CG TYR A 107 9.764 6.863 -7.140 1.00 0.00 C ATOM 545 CD1 TYR A 107 11.082 6.441 -7.015 1.00 0.00 C ATOM 546 CD2 TYR A 107 9.503 7.974 -7.931 1.00 0.00 C ATOM 547 CE1 TYR A 107 12.109 7.104 -7.662 1.00 0.00 C ATOM 548 CE2 TYR A 107 10.523 8.643 -8.581 1.00 0.00 C ATOM 549 CZ TYR A 107 11.823 8.205 -8.442 1.00 0.00 C ATOM 550 OH TYR A 107 12.842 8.869 -9.086 1.00 0.00 O ATOM 0 H TYR A 107 6.283 6.119 -7.168 1.00 0.00 H new ATOM 0 HA TYR A 107 8.639 4.853 -8.155 1.00 0.00 H new ATOM 0 HB2 TYR A 107 7.858 6.846 -6.185 1.00 0.00 H new ATOM 0 HB3 TYR A 107 9.023 5.737 -5.488 1.00 0.00 H new ATOM 0 HD1 TYR A 107 11.308 5.581 -6.402 1.00 0.00 H new ATOM 0 HD2 TYR A 107 8.486 8.321 -8.040 1.00 0.00 H new ATOM 0 HE1 TYR A 107 13.128 6.762 -7.557 1.00 0.00 H new ATOM 0 HE2 TYR A 107 10.303 9.504 -9.194 1.00 0.00 H new ATOM 0 HH TYR A 107 12.472 9.621 -9.595 1.00 0.00 H new ATOM 560 N LEU A 108 7.042 3.454 -5.664 1.00 0.00 N ATOM 561 CA LEU A 108 6.959 2.248 -4.846 1.00 0.00 C ATOM 562 C LEU A 108 6.790 1.011 -5.720 1.00 0.00 C ATOM 563 O LEU A 108 7.415 -0.021 -5.482 1.00 0.00 O ATOM 564 CB LEU A 108 5.798 2.358 -3.855 1.00 0.00 C ATOM 565 CG LEU A 108 6.191 2.790 -2.441 1.00 0.00 C ATOM 566 CD1 LEU A 108 5.139 3.716 -1.851 1.00 0.00 C ATOM 567 CD2 LEU A 108 6.393 1.573 -1.549 1.00 0.00 C ATOM 0 H LEU A 108 6.241 4.079 -5.577 1.00 0.00 H new ATOM 0 HA LEU A 108 7.890 2.149 -4.289 1.00 0.00 H new ATOM 0 HB2 LEU A 108 5.072 3.070 -4.247 1.00 0.00 H new ATOM 0 HB3 LEU A 108 5.297 1.392 -3.797 1.00 0.00 H new ATOM 0 HG LEU A 108 7.133 3.336 -2.498 1.00 0.00 H new ATOM 0 HD11 LEU A 108 5.437 4.012 -0.845 1.00 0.00 H new ATOM 0 HD12 LEU A 108 5.043 4.603 -2.477 1.00 0.00 H new ATOM 0 HD13 LEU A 108 4.181 3.198 -1.808 1.00 0.00 H new ATOM 0 HD21 LEU A 108 6.672 1.899 -0.547 1.00 0.00 H new ATOM 0 HD22 LEU A 108 5.467 1.000 -1.500 1.00 0.00 H new ATOM 0 HD23 LEU A 108 7.185 0.947 -1.961 1.00 0.00 H new ATOM 579 N LYS A 109 5.941 1.126 -6.734 1.00 0.00 N ATOM 580 CA LYS A 109 5.686 0.020 -7.650 1.00 0.00 C ATOM 581 C LYS A 109 6.895 -0.230 -8.545 1.00 0.00 C ATOM 582 O LYS A 109 7.154 -1.361 -8.954 1.00 0.00 O ATOM 583 CB LYS A 109 4.453 0.312 -8.506 1.00 0.00 C ATOM 584 CG LYS A 109 3.159 -0.222 -7.911 1.00 0.00 C ATOM 585 CD LYS A 109 1.964 0.110 -8.790 1.00 0.00 C ATOM 586 CE LYS A 109 1.652 -1.021 -9.756 1.00 0.00 C ATOM 587 NZ LYS A 109 1.108 -2.217 -9.054 1.00 0.00 N ATOM 0 H LYS A 109 5.416 1.975 -6.943 1.00 0.00 H new ATOM 0 HA LYS A 109 5.502 -0.876 -7.058 1.00 0.00 H new ATOM 0 HB2 LYS A 109 4.363 1.390 -8.643 1.00 0.00 H new ATOM 0 HB3 LYS A 109 4.596 -0.124 -9.495 1.00 0.00 H new ATOM 0 HG2 LYS A 109 3.232 -1.303 -7.788 1.00 0.00 H new ATOM 0 HG3 LYS A 109 3.011 0.203 -6.918 1.00 0.00 H new ATOM 0 HD2 LYS A 109 1.094 0.306 -8.164 1.00 0.00 H new ATOM 0 HD3 LYS A 109 2.165 1.023 -9.350 1.00 0.00 H new ATOM 0 HE2 LYS A 109 0.931 -0.676 -10.498 1.00 0.00 H new ATOM 0 HE3 LYS A 109 2.558 -1.298 -10.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 109 0.587 -2.810 -9.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 109 1.891 -2.765 -8.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 109 0.465 -1.912 -8.295 1.00 0.00 H new ATOM 601 N ASN A 110 7.632 0.834 -8.846 1.00 0.00 N ATOM 602 CA ASN A 110 8.815 0.729 -9.690 1.00 0.00 C ATOM 603 C ASN A 110 9.965 0.072 -8.933 1.00 0.00 C ATOM 604 O ASN A 110 10.792 -0.623 -9.521 1.00 0.00 O ATOM 605 CB ASN A 110 9.238 2.113 -10.187 1.00 0.00 C ATOM 606 CG ASN A 110 9.569 2.121 -11.667 1.00 0.00 C ATOM 607 OD1 ASN A 110 10.474 1.419 -12.116 1.00 0.00 O ATOM 608 ND2 ASN A 110 8.832 2.918 -12.433 1.00 0.00 N ATOM 0 H ASN A 110 7.430 1.778 -8.518 1.00 0.00 H new ATOM 0 HA ASN A 110 8.565 0.105 -10.548 1.00 0.00 H new ATOM 0 HB2 ASN A 110 8.437 2.826 -9.993 1.00 0.00 H new ATOM 0 HB3 ASN A 110 10.107 2.449 -9.622 1.00 0.00 H new ATOM 0 HD21 ASN A 110 9.007 2.965 -13.437 1.00 0.00 H new ATOM 0 HD22 ASN A 110 8.091 3.483 -12.017 1.00 0.00 H new ATOM 615 N SER A 111 10.007 0.295 -7.623 1.00 0.00 N ATOM 616 CA SER A 111 11.054 -0.276 -6.785 1.00 0.00 C ATOM 617 C SER A 111 10.566 -1.551 -6.101 1.00 0.00 C ATOM 618 O SER A 111 10.891 -1.808 -4.942 1.00 0.00 O ATOM 619 CB SER A 111 11.504 0.740 -5.734 1.00 0.00 C ATOM 620 OG SER A 111 11.787 1.997 -6.326 1.00 0.00 O ATOM 0 H SER A 111 9.328 0.867 -7.120 1.00 0.00 H new ATOM 0 HA SER A 111 11.901 -0.528 -7.423 1.00 0.00 H new ATOM 0 HB2 SER A 111 10.725 0.857 -4.980 1.00 0.00 H new ATOM 0 HB3 SER A 111 12.391 0.368 -5.221 1.00 0.00 H new ATOM 0 HG SER A 111 10.948 2.474 -6.498 1.00 0.00 H new ATOM 626 N VAL A 112 9.787 -2.345 -6.827 1.00 0.00 N ATOM 627 CA VAL A 112 9.258 -3.592 -6.294 1.00 0.00 C ATOM 628 C VAL A 112 10.214 -4.749 -6.548 1.00 0.00 C ATOM 629 O VAL A 112 11.242 -4.587 -7.204 1.00 0.00 O ATOM 630 CB VAL A 112 7.883 -3.926 -6.905 1.00 0.00 C ATOM 631 CG1 VAL A 112 6.868 -2.850 -6.551 1.00 0.00 C ATOM 632 CG2 VAL A 112 7.990 -4.095 -8.415 1.00 0.00 C ATOM 0 H VAL A 112 9.508 -2.146 -7.788 1.00 0.00 H new ATOM 0 HA VAL A 112 9.143 -3.453 -5.219 1.00 0.00 H new ATOM 0 HB VAL A 112 7.540 -4.871 -6.484 1.00 0.00 H new ATOM 0 HG11 VAL A 112 5.903 -3.102 -6.990 1.00 0.00 H new ATOM 0 HG12 VAL A 112 6.768 -2.787 -5.467 1.00 0.00 H new ATOM 0 HG13 VAL A 112 7.205 -1.890 -6.941 1.00 0.00 H new ATOM 0 HG21 VAL A 112 7.008 -4.330 -8.825 1.00 0.00 H new ATOM 0 HG22 VAL A 112 8.357 -3.170 -8.860 1.00 0.00 H new ATOM 0 HG23 VAL A 112 8.682 -4.906 -8.642 1.00 0.00 H new ATOM 642 N CYS A 113 9.868 -5.917 -6.021 1.00 0.00 N ATOM 643 CA CYS A 113 10.696 -7.107 -6.184 1.00 0.00 C ATOM 644 C CYS A 113 10.218 -7.955 -7.362 1.00 0.00 C ATOM 645 O CYS A 113 10.402 -9.172 -7.376 1.00 0.00 O ATOM 646 CB CYS A 113 10.685 -7.940 -4.900 1.00 0.00 C ATOM 647 SG CYS A 113 12.342 -8.430 -4.319 1.00 0.00 S ATOM 0 H CYS A 113 9.019 -6.066 -5.476 1.00 0.00 H new ATOM 0 HA CYS A 113 11.716 -6.781 -6.391 1.00 0.00 H new ATOM 0 HB2 CYS A 113 10.189 -7.370 -4.114 1.00 0.00 H new ATOM 0 HB3 CYS A 113 10.090 -8.838 -5.067 1.00 0.00 H new ATOM 652 N ALA A 114 9.606 -7.305 -8.347 1.00 0.00 N ATOM 653 CA ALA A 114 9.105 -7.998 -9.530 1.00 0.00 C ATOM 654 C ALA A 114 8.201 -9.167 -9.151 1.00 0.00 C ATOM 655 O ALA A 114 7.961 -9.424 -7.971 1.00 0.00 O ATOM 656 CB ALA A 114 10.265 -8.484 -10.384 1.00 0.00 C ATOM 0 H ALA A 114 9.445 -6.298 -8.350 1.00 0.00 H new ATOM 0 HA ALA A 114 8.510 -7.290 -10.106 1.00 0.00 H new ATOM 0 HB1 ALA A 114 9.879 -8.999 -11.263 1.00 0.00 H new ATOM 0 HB2 ALA A 114 10.867 -7.632 -10.698 1.00 0.00 H new ATOM 0 HB3 ALA A 114 10.882 -9.170 -9.803 1.00 0.00 H new ATOM 710 N ASN A 119 3.567 -8.751 -2.337 1.00 0.00 N ATOM 711 CA ASN A 119 3.464 -7.683 -1.349 1.00 0.00 C ATOM 712 C ASN A 119 4.839 -7.321 -0.797 1.00 0.00 C ATOM 713 O ASN A 119 4.971 -6.930 0.362 1.00 0.00 O ATOM 714 CB ASN A 119 2.533 -8.096 -0.207 1.00 0.00 C ATOM 715 CG ASN A 119 1.087 -7.732 -0.477 1.00 0.00 C ATOM 716 OD1 ASN A 119 0.645 -7.708 -1.626 1.00 0.00 O ATOM 717 ND2 ASN A 119 0.340 -7.443 0.583 1.00 0.00 N ATOM 0 HA ASN A 119 3.047 -6.806 -1.843 1.00 0.00 H new ATOM 0 HB2 ASN A 119 2.610 -9.172 -0.050 1.00 0.00 H new ATOM 0 HB3 ASN A 119 2.859 -7.615 0.715 1.00 0.00 H new ATOM 0 HD21 ASN A 119 -0.640 -7.189 0.462 1.00 0.00 H new ATOM 0 HD22 ASN A 119 0.747 -7.475 1.518 1.00 0.00 H new ATOM 724 N SER A 120 5.859 -7.455 -1.636 1.00 0.00 N ATOM 725 CA SER A 120 7.227 -7.141 -1.237 1.00 0.00 C ATOM 726 C SER A 120 7.720 -5.880 -1.940 1.00 0.00 C ATOM 727 O SER A 120 7.050 -5.351 -2.827 1.00 0.00 O ATOM 728 CB SER A 120 8.155 -8.314 -1.555 1.00 0.00 C ATOM 729 OG SER A 120 8.292 -9.174 -0.438 1.00 0.00 O ATOM 0 H SER A 120 5.765 -7.779 -2.598 1.00 0.00 H new ATOM 0 HA SER A 120 7.236 -6.963 -0.162 1.00 0.00 H new ATOM 0 HB2 SER A 120 7.761 -8.874 -2.403 1.00 0.00 H new ATOM 0 HB3 SER A 120 9.134 -7.937 -1.850 1.00 0.00 H new ATOM 0 HG SER A 120 8.889 -9.916 -0.668 1.00 0.00 H new ATOM 735 N VAL A 121 8.892 -5.405 -1.535 1.00 0.00 N ATOM 736 CA VAL A 121 9.473 -4.205 -2.127 1.00 0.00 C ATOM 737 C VAL A 121 10.988 -4.330 -2.251 1.00 0.00 C ATOM 738 O VAL A 121 11.612 -5.142 -1.568 1.00 0.00 O ATOM 739 CB VAL A 121 9.139 -2.951 -1.297 1.00 0.00 C ATOM 740 CG1 VAL A 121 9.547 -1.691 -2.043 1.00 0.00 C ATOM 741 CG2 VAL A 121 7.657 -2.918 -0.952 1.00 0.00 C ATOM 0 H VAL A 121 9.458 -5.831 -0.801 1.00 0.00 H new ATOM 0 HA VAL A 121 9.038 -4.101 -3.121 1.00 0.00 H new ATOM 0 HB VAL A 121 9.705 -2.993 -0.367 1.00 0.00 H new ATOM 0 HG11 VAL A 121 9.303 -0.816 -1.440 1.00 0.00 H new ATOM 0 HG12 VAL A 121 10.620 -1.712 -2.234 1.00 0.00 H new ATOM 0 HG13 VAL A 121 9.011 -1.640 -2.991 1.00 0.00 H new ATOM 0 HG21 VAL A 121 7.440 -2.025 -0.366 1.00 0.00 H new ATOM 0 HG22 VAL A 121 7.070 -2.901 -1.870 1.00 0.00 H new ATOM 0 HG23 VAL A 121 7.398 -3.804 -0.373 1.00 0.00 H new ATOM 751 N CYS A 122 11.574 -3.518 -3.124 1.00 0.00 N ATOM 752 CA CYS A 122 13.017 -3.533 -3.337 1.00 0.00 C ATOM 753 C CYS A 122 13.649 -2.244 -2.825 1.00 0.00 C ATOM 754 O CYS A 122 13.263 -1.148 -3.232 1.00 0.00 O ATOM 755 CB CYS A 122 13.327 -3.719 -4.826 1.00 0.00 C ATOM 756 SG CYS A 122 15.102 -3.881 -5.209 1.00 0.00 S ATOM 0 H CYS A 122 11.071 -2.840 -3.697 1.00 0.00 H new ATOM 0 HA CYS A 122 13.440 -4.369 -2.780 1.00 0.00 H new ATOM 0 HB2 CYS A 122 12.807 -4.607 -5.185 1.00 0.00 H new ATOM 0 HB3 CYS A 122 12.924 -2.870 -5.378 1.00 0.00 H new ATOM 761 N CYS A 123 14.616 -2.383 -1.925 1.00 0.00 N ATOM 762 CA CYS A 123 15.299 -1.229 -1.350 1.00 0.00 C ATOM 763 C CYS A 123 16.786 -1.257 -1.682 1.00 0.00 C ATOM 764 O CYS A 123 17.495 -2.198 -1.325 1.00 0.00 O ATOM 765 CB CYS A 123 15.104 -1.201 0.168 1.00 0.00 C ATOM 766 SG CYS A 123 13.361 -1.111 0.697 1.00 0.00 S ATOM 0 H CYS A 123 14.945 -3.284 -1.577 1.00 0.00 H new ATOM 0 HA CYS A 123 14.866 -0.327 -1.783 1.00 0.00 H new ATOM 0 HB2 CYS A 123 15.557 -2.095 0.598 1.00 0.00 H new ATOM 0 HB3 CYS A 123 15.640 -0.344 0.576 1.00 0.00 H new ATOM 771 N GLY A 124 17.256 -0.220 -2.369 1.00 0.00 N ATOM 772 CA GLY A 124 18.657 -0.147 -2.738 1.00 0.00 C ATOM 773 C GLY A 124 19.301 1.159 -2.315 1.00 0.00 C ATOM 774 O GLY A 124 20.057 1.153 -1.320 1.00 0.00 O ATOM 775 OXT GLY A 124 19.051 2.187 -2.979 1.00 0.00 O ATOM 0 H GLY A 124 16.691 0.571 -2.677 1.00 0.00 H new ATOM 0 HA2 GLY A 124 19.194 -0.978 -2.281 1.00 0.00 H new ATOM 0 HA3 GLY A 124 18.752 -0.262 -3.818 1.00 0.00 H new