USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 325 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 37 THR OG1 : rot -146:sc= -2.28! USER MOD Set 1.2: A 43 HIS : no HE2:sc= -10.9! C(o=-13!,f=-16!) USER MOD Set 2.1: A 16 HIS : no HD1:sc= -9.27! C(o=-13!,f=-16!) USER MOD Set 2.2: A 36 TYR OH : rot 130:sc= -3.84! USER MOD Set 3.1: A 32 CYS SG : rot -117:sc= -0.546! USER MOD Set 3.2: A 41 CYS SG : rot -129:sc= -6.68! USER MOD Set 4.1: A 6 CYS SG : rot 145:sc= -3.6! USER MOD Set 4.2: A 11 ASN : amide:sc= 0.00122 K(o=-6.5,f=-15!) USER MOD Set 4.3: A 14 CYS SG : rot -110:sc= -0.855! USER MOD Set 4.4: A 19 CYS SG : rot -172:sc= -1.98! USER MOD Set 4.5: A 30 CYS SG : rot -85:sc= -0.0888! USER MOD Single : A 2 SER OG : rot 130:sc= -1.35 USER MOD Single : A 4 THR OG1 : rot 132:sc= 0.727 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot -114:sc= 0.363 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 TYR OH : rot 30:sc= -2.3! USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 44:sc= 0.716 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 ASN : amide:sc= -2.35! C(o=-2.4!,f=-2.8!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 2 -7.736 11.601 -5.148 1.00 0.00 N ATOM 20 CA SER A 2 -6.690 12.462 -4.524 1.00 0.00 C ATOM 21 C SER A 2 -5.857 11.649 -3.530 1.00 0.00 C ATOM 22 O SER A 2 -6.236 11.466 -2.390 1.00 0.00 O ATOM 23 CB SER A 2 -7.462 13.563 -3.800 1.00 0.00 C ATOM 24 OG SER A 2 -6.716 13.991 -2.667 1.00 0.00 O ATOM 0 HA SER A 2 -5.997 12.867 -5.261 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.638 14.403 -4.473 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.439 13.194 -3.489 1.00 0.00 H new ATOM 0 HG SER A 2 -6.646 14.969 -2.671 1.00 0.00 H new ATOM 30 N ILE A 3 -4.723 11.162 -3.954 1.00 0.00 N ATOM 31 CA ILE A 3 -3.863 10.363 -3.035 1.00 0.00 C ATOM 32 C ILE A 3 -2.475 10.999 -2.926 1.00 0.00 C ATOM 33 O ILE A 3 -2.017 11.670 -3.831 1.00 0.00 O ATOM 34 CB ILE A 3 -3.773 8.981 -3.679 1.00 0.00 C ATOM 35 CG1 ILE A 3 -2.909 8.074 -2.804 1.00 0.00 C ATOM 36 CG2 ILE A 3 -3.141 9.103 -5.067 1.00 0.00 C ATOM 37 CD1 ILE A 3 -3.808 7.157 -1.975 1.00 0.00 C ATOM 0 H ILE A 3 -4.355 11.283 -4.897 1.00 0.00 H new ATOM 0 HA ILE A 3 -4.269 10.314 -2.025 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.772 8.556 -3.774 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.241 7.479 -3.427 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.281 8.676 -2.147 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.077 8.116 -5.526 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.754 9.754 -5.690 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.141 9.526 -4.975 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.191 6.510 -1.351 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -4.458 7.761 -1.341 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -4.417 6.546 -2.641 1.00 0.00 H new ATOM 49 N THR A 4 -1.802 10.796 -1.827 1.00 0.00 N ATOM 50 CA THR A 4 -0.444 11.391 -1.663 1.00 0.00 C ATOM 51 C THR A 4 0.572 10.303 -1.304 1.00 0.00 C ATOM 52 O THR A 4 0.219 9.167 -1.059 1.00 0.00 O ATOM 53 CB THR A 4 -0.588 12.393 -0.515 1.00 0.00 C ATOM 54 OG1 THR A 4 -1.944 12.807 -0.418 1.00 0.00 O ATOM 55 CG2 THR A 4 0.301 13.609 -0.781 1.00 0.00 C ATOM 0 H THR A 4 -2.133 10.244 -1.035 1.00 0.00 H new ATOM 0 HA THR A 4 -0.088 11.866 -2.577 1.00 0.00 H new ATOM 0 HB THR A 4 -0.283 11.922 0.419 1.00 0.00 H new ATOM 0 HG1 THR A 4 -2.240 12.743 0.514 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.197 14.322 0.037 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.341 13.290 -0.855 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.001 14.083 -1.715 1.00 0.00 H new ATOM 63 N LYS A 5 1.832 10.643 -1.269 1.00 0.00 N ATOM 64 CA LYS A 5 2.869 9.628 -0.926 1.00 0.00 C ATOM 65 C LYS A 5 3.177 9.673 0.573 1.00 0.00 C ATOM 66 O LYS A 5 2.809 10.603 1.265 1.00 0.00 O ATOM 67 CB LYS A 5 4.100 10.029 -1.738 1.00 0.00 C ATOM 68 CG LYS A 5 4.612 8.819 -2.522 1.00 0.00 C ATOM 69 CD LYS A 5 3.888 8.738 -3.867 1.00 0.00 C ATOM 70 CE LYS A 5 4.789 8.046 -4.892 1.00 0.00 C ATOM 71 NZ LYS A 5 5.570 9.147 -5.522 1.00 0.00 N ATOM 0 H LYS A 5 2.188 11.579 -1.463 1.00 0.00 H new ATOM 0 HA LYS A 5 2.544 8.613 -1.153 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.849 10.839 -2.423 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.880 10.402 -1.075 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.687 8.904 -2.680 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.445 7.905 -1.951 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.955 8.186 -3.757 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.628 9.738 -4.213 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.446 7.319 -4.414 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.201 7.505 -5.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.212 8.751 -6.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.919 9.819 -5.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.125 9.640 -4.794 1.00 0.00 H new ATOM 85 N CYS A 6 3.851 8.677 1.081 1.00 0.00 N ATOM 86 CA CYS A 6 4.182 8.665 2.534 1.00 0.00 C ATOM 87 C CYS A 6 5.559 9.290 2.767 1.00 0.00 C ATOM 88 O CYS A 6 5.946 10.232 2.103 1.00 0.00 O ATOM 89 CB CYS A 6 4.193 7.188 2.928 1.00 0.00 C ATOM 90 SG CYS A 6 2.699 6.384 2.299 1.00 0.00 S ATOM 0 H CYS A 6 4.186 7.872 0.553 1.00 0.00 H new ATOM 0 HA CYS A 6 3.467 9.239 3.124 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.079 6.699 2.523 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.242 7.090 4.013 1.00 0.00 H new ATOM 0 HG CYS A 6 2.977 5.162 1.953 1.00 0.00 H new ATOM 95 N SER A 7 6.305 8.773 3.705 1.00 0.00 N ATOM 96 CA SER A 7 7.657 9.336 3.978 1.00 0.00 C ATOM 97 C SER A 7 8.666 8.205 4.187 1.00 0.00 C ATOM 98 O SER A 7 8.334 7.040 4.102 1.00 0.00 O ATOM 99 CB SER A 7 7.495 10.155 5.258 1.00 0.00 C ATOM 100 OG SER A 7 8.562 11.088 5.357 1.00 0.00 O ATOM 0 H SER A 7 6.036 7.985 4.294 1.00 0.00 H new ATOM 0 HA SER A 7 8.027 9.943 3.152 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.539 10.678 5.250 1.00 0.00 H new ATOM 0 HB3 SER A 7 7.491 9.497 6.127 1.00 0.00 H new ATOM 0 HG SER A 7 8.460 11.616 6.176 1.00 0.00 H new ATOM 106 N SER A 8 9.898 8.540 4.460 1.00 0.00 N ATOM 107 CA SER A 8 10.927 7.482 4.674 1.00 0.00 C ATOM 108 C SER A 8 10.845 6.948 6.106 1.00 0.00 C ATOM 109 O SER A 8 11.688 6.193 6.547 1.00 0.00 O ATOM 110 CB SER A 8 12.265 8.180 4.438 1.00 0.00 C ATOM 111 OG SER A 8 12.544 8.198 3.044 1.00 0.00 O ATOM 0 H SER A 8 10.236 9.499 4.544 1.00 0.00 H new ATOM 0 HA SER A 8 10.789 6.629 4.009 1.00 0.00 H new ATOM 0 HB2 SER A 8 12.231 9.198 4.827 1.00 0.00 H new ATOM 0 HB3 SER A 8 13.059 7.660 4.973 1.00 0.00 H new ATOM 0 HG SER A 8 13.401 8.647 2.888 1.00 0.00 H new ATOM 117 N ASP A 9 9.835 7.337 6.837 1.00 0.00 N ATOM 118 CA ASP A 9 9.700 6.853 8.241 1.00 0.00 C ATOM 119 C ASP A 9 8.323 6.217 8.452 1.00 0.00 C ATOM 120 O ASP A 9 7.844 6.109 9.563 1.00 0.00 O ATOM 121 CB ASP A 9 9.852 8.104 9.106 1.00 0.00 C ATOM 122 CG ASP A 9 10.428 7.716 10.469 1.00 0.00 C ATOM 123 OD1 ASP A 9 11.640 7.670 10.586 1.00 0.00 O ATOM 124 OD2 ASP A 9 9.645 7.470 11.372 1.00 0.00 O ATOM 0 H ASP A 9 9.098 7.969 6.523 1.00 0.00 H new ATOM 0 HA ASP A 9 10.441 6.093 8.489 1.00 0.00 H new ATOM 0 HB2 ASP A 9 10.508 8.822 8.613 1.00 0.00 H new ATOM 0 HB3 ASP A 9 8.885 8.591 9.233 1.00 0.00 H new ATOM 129 N MET A 10 7.683 5.797 7.396 1.00 0.00 N ATOM 130 CA MET A 10 6.338 5.170 7.540 1.00 0.00 C ATOM 131 C MET A 10 6.192 4.002 6.561 1.00 0.00 C ATOM 132 O MET A 10 5.098 3.601 6.217 1.00 0.00 O ATOM 133 CB MET A 10 5.345 6.283 7.202 1.00 0.00 C ATOM 134 CG MET A 10 4.117 6.162 8.106 1.00 0.00 C ATOM 135 SD MET A 10 4.047 7.585 9.222 1.00 0.00 S ATOM 136 CE MET A 10 2.256 7.588 9.474 1.00 0.00 C ATOM 0 H MET A 10 8.032 5.861 6.440 1.00 0.00 H new ATOM 0 HA MET A 10 6.174 4.768 8.540 1.00 0.00 H new ATOM 0 HB2 MET A 10 5.815 7.257 7.337 1.00 0.00 H new ATOM 0 HB3 MET A 10 5.048 6.214 6.156 1.00 0.00 H new ATOM 0 HG2 MET A 10 3.211 6.115 7.502 1.00 0.00 H new ATOM 0 HG3 MET A 10 4.165 5.237 8.681 1.00 0.00 H new ATOM 0 HE1 MET A 10 1.984 8.403 10.145 1.00 0.00 H new ATOM 0 HE2 MET A 10 1.754 7.724 8.516 1.00 0.00 H new ATOM 0 HE3 MET A 10 1.949 6.639 9.913 1.00 0.00 H new ATOM 146 N ASN A 11 7.286 3.453 6.110 1.00 0.00 N ATOM 147 CA ASN A 11 7.210 2.310 5.155 1.00 0.00 C ATOM 148 C ASN A 11 7.750 1.038 5.811 1.00 0.00 C ATOM 149 O ASN A 11 8.929 0.751 5.755 1.00 0.00 O ATOM 150 CB ASN A 11 8.092 2.721 3.975 1.00 0.00 C ATOM 151 CG ASN A 11 7.470 3.927 3.268 1.00 0.00 C ATOM 152 OD1 ASN A 11 6.373 4.337 3.592 1.00 0.00 O ATOM 153 ND2 ASN A 11 8.130 4.516 2.308 1.00 0.00 N ATOM 0 H ASN A 11 8.230 3.746 6.361 1.00 0.00 H new ATOM 0 HA ASN A 11 6.187 2.098 4.844 1.00 0.00 H new ATOM 0 HB2 ASN A 11 9.094 2.968 4.325 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.194 1.890 3.277 1.00 0.00 H new ATOM 0 HD21 ASN A 11 7.725 5.321 1.830 1.00 0.00 H new ATOM 0 HD22 ASN A 11 9.051 4.172 2.036 1.00 0.00 H new ATOM 160 N GLY A 12 6.896 0.271 6.433 1.00 0.00 N ATOM 161 CA GLY A 12 7.362 -0.981 7.094 1.00 0.00 C ATOM 162 C GLY A 12 6.179 -1.933 7.279 1.00 0.00 C ATOM 163 O GLY A 12 5.954 -2.458 8.351 1.00 0.00 O ATOM 0 H GLY A 12 5.896 0.457 6.512 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.134 -1.457 6.490 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.810 -0.749 8.060 1.00 0.00 H new ATOM 167 N TYR A 13 5.419 -2.158 6.242 1.00 0.00 N ATOM 168 CA TYR A 13 4.249 -3.075 6.359 1.00 0.00 C ATOM 169 C TYR A 13 4.055 -3.853 5.055 1.00 0.00 C ATOM 170 O TYR A 13 4.207 -5.058 5.009 1.00 0.00 O ATOM 171 CB TYR A 13 3.052 -2.158 6.624 1.00 0.00 C ATOM 172 CG TYR A 13 1.771 -2.925 6.401 1.00 0.00 C ATOM 173 CD1 TYR A 13 1.440 -3.990 7.246 1.00 0.00 C ATOM 174 CD2 TYR A 13 0.914 -2.571 5.353 1.00 0.00 C ATOM 175 CE1 TYR A 13 0.253 -4.703 7.042 1.00 0.00 C ATOM 176 CE2 TYR A 13 -0.275 -3.282 5.149 1.00 0.00 C ATOM 177 CZ TYR A 13 -0.605 -4.349 5.994 1.00 0.00 C ATOM 178 OH TYR A 13 -1.776 -5.051 5.795 1.00 0.00 O ATOM 0 H TYR A 13 5.557 -1.747 5.319 1.00 0.00 H new ATOM 0 HA TYR A 13 4.379 -3.813 7.151 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.089 -1.780 7.646 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.090 -1.292 5.963 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.101 -4.262 8.056 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.170 -1.749 4.701 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.001 -5.526 7.693 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.937 -3.008 4.341 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.728 -5.532 4.942 1.00 0.00 H new ATOM 188 N CYS A 14 3.720 -3.172 3.993 1.00 0.00 N ATOM 189 CA CYS A 14 3.516 -3.872 2.692 1.00 0.00 C ATOM 190 C CYS A 14 4.859 -4.074 1.983 1.00 0.00 C ATOM 191 O CYS A 14 5.605 -3.138 1.767 1.00 0.00 O ATOM 192 CB CYS A 14 2.608 -2.946 1.878 1.00 0.00 C ATOM 193 SG CYS A 14 3.378 -1.312 1.728 1.00 0.00 S ATOM 0 H CYS A 14 3.579 -2.162 3.970 1.00 0.00 H new ATOM 0 HA CYS A 14 3.075 -4.861 2.820 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.434 -3.369 0.889 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.635 -2.857 2.362 1.00 0.00 H new ATOM 0 HG CYS A 14 2.710 -0.451 2.436 1.00 0.00 H new ATOM 198 N LEU A 15 5.175 -5.288 1.621 1.00 0.00 N ATOM 199 CA LEU A 15 6.472 -5.546 0.929 1.00 0.00 C ATOM 200 C LEU A 15 6.303 -5.412 -0.588 1.00 0.00 C ATOM 201 O LEU A 15 7.146 -4.862 -1.268 1.00 0.00 O ATOM 202 CB LEU A 15 6.855 -6.985 1.297 1.00 0.00 C ATOM 203 CG LEU A 15 6.806 -7.182 2.818 1.00 0.00 C ATOM 204 CD1 LEU A 15 7.647 -8.401 3.199 1.00 0.00 C ATOM 205 CD2 LEU A 15 7.365 -5.944 3.527 1.00 0.00 C ATOM 0 H LEU A 15 4.593 -6.111 1.774 1.00 0.00 H new ATOM 0 HA LEU A 15 7.239 -4.833 1.230 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.174 -7.684 0.812 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.856 -7.207 0.928 1.00 0.00 H new ATOM 0 HG LEU A 15 5.771 -7.334 3.123 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.614 -8.543 4.279 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.249 -9.287 2.704 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.679 -8.243 2.885 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.326 -6.094 4.606 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.399 -5.785 3.220 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.769 -5.072 3.260 1.00 0.00 H new ATOM 217 N HIS A 16 5.224 -5.914 -1.126 1.00 0.00 N ATOM 218 CA HIS A 16 5.013 -5.817 -2.601 1.00 0.00 C ATOM 219 C HIS A 16 3.836 -4.886 -2.907 1.00 0.00 C ATOM 220 O HIS A 16 2.749 -5.327 -3.219 1.00 0.00 O ATOM 221 CB HIS A 16 4.697 -7.243 -3.062 1.00 0.00 C ATOM 222 CG HIS A 16 5.602 -8.215 -2.357 1.00 0.00 C ATOM 223 ND1 HIS A 16 5.415 -8.560 -1.030 1.00 0.00 N ATOM 224 CD2 HIS A 16 6.703 -8.919 -2.778 1.00 0.00 C ATOM 225 CE1 HIS A 16 6.381 -9.435 -0.699 1.00 0.00 C ATOM 226 NE2 HIS A 16 7.193 -9.690 -1.728 1.00 0.00 N ATOM 0 H HIS A 16 4.481 -6.386 -0.610 1.00 0.00 H new ATOM 0 HA HIS A 16 5.886 -5.410 -3.111 1.00 0.00 H new ATOM 0 HB2 HIS A 16 3.655 -7.482 -2.850 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.829 -7.325 -4.141 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.124 -8.880 -3.772 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.487 -9.878 0.280 1.00 0.00 H new ATOM 0 HE2 HIS A 16 7.999 -10.315 -1.742 1.00 0.00 H new ATOM 234 N GLY A 17 4.045 -3.602 -2.820 1.00 0.00 N ATOM 235 CA GLY A 17 2.938 -2.647 -3.108 1.00 0.00 C ATOM 236 C GLY A 17 3.493 -1.224 -3.179 1.00 0.00 C ATOM 237 O GLY A 17 4.671 -0.997 -2.988 1.00 0.00 O ATOM 0 H GLY A 17 4.934 -3.173 -2.562 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.456 -2.907 -4.050 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.176 -2.713 -2.331 1.00 0.00 H new ATOM 241 N GLN A 18 2.654 -0.264 -3.455 1.00 0.00 N ATOM 242 CA GLN A 18 3.138 1.145 -3.541 1.00 0.00 C ATOM 243 C GLN A 18 2.668 1.945 -2.323 1.00 0.00 C ATOM 244 O GLN A 18 1.551 1.800 -1.865 1.00 0.00 O ATOM 245 CB GLN A 18 2.511 1.700 -4.822 1.00 0.00 C ATOM 246 CG GLN A 18 3.142 1.019 -6.036 1.00 0.00 C ATOM 247 CD GLN A 18 2.200 1.137 -7.236 1.00 0.00 C ATOM 248 OE1 GLN A 18 1.495 0.203 -7.564 1.00 0.00 O ATOM 249 NE2 GLN A 18 2.158 2.254 -7.909 1.00 0.00 N ATOM 0 H GLN A 18 1.656 -0.392 -3.625 1.00 0.00 H new ATOM 0 HA GLN A 18 4.226 1.207 -3.558 1.00 0.00 H new ATOM 0 HB2 GLN A 18 1.434 1.530 -4.815 1.00 0.00 H new ATOM 0 HB3 GLN A 18 2.663 2.778 -4.877 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.102 1.481 -6.267 1.00 0.00 H new ATOM 0 HG3 GLN A 18 3.338 -0.030 -5.816 1.00 0.00 H new ATOM 0 HE21 GLN A 18 2.750 3.038 -7.634 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.533 2.343 -8.710 1.00 0.00 H new ATOM 258 N CYS A 19 3.511 2.792 -1.796 1.00 0.00 N ATOM 259 CA CYS A 19 3.112 3.603 -0.610 1.00 0.00 C ATOM 260 C CYS A 19 2.309 4.828 -1.060 1.00 0.00 C ATOM 261 O CYS A 19 2.619 5.453 -2.054 1.00 0.00 O ATOM 262 CB CYS A 19 4.426 4.030 0.042 1.00 0.00 C ATOM 263 SG CYS A 19 4.279 3.898 1.841 1.00 0.00 S ATOM 0 H CYS A 19 4.459 2.957 -2.136 1.00 0.00 H new ATOM 0 HA CYS A 19 2.482 3.044 0.082 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.242 3.401 -0.314 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.668 5.055 -0.239 1.00 0.00 H new ATOM 0 HG CYS A 19 5.330 4.419 2.402 1.00 0.00 H new ATOM 268 N ILE A 20 1.278 5.173 -0.339 1.00 0.00 N ATOM 269 CA ILE A 20 0.456 6.354 -0.732 1.00 0.00 C ATOM 270 C ILE A 20 -0.279 6.918 0.490 1.00 0.00 C ATOM 271 O ILE A 20 0.058 6.624 1.619 1.00 0.00 O ATOM 272 CB ILE A 20 -0.537 5.809 -1.757 1.00 0.00 C ATOM 273 CG1 ILE A 20 -1.375 4.716 -1.110 1.00 0.00 C ATOM 274 CG2 ILE A 20 0.218 5.226 -2.951 1.00 0.00 C ATOM 275 CD1 ILE A 20 -2.628 4.473 -1.951 1.00 0.00 C ATOM 0 H ILE A 20 0.969 4.690 0.504 1.00 0.00 H new ATOM 0 HA ILE A 20 1.058 7.167 -1.137 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.183 6.618 -2.100 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.794 3.797 -1.029 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.654 5.008 -0.097 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.495 4.839 -3.679 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.823 6.005 -3.415 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.866 4.417 -2.612 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -3.230 3.690 -1.489 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.211 5.392 -2.009 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.338 4.163 -2.955 1.00 0.00 H new ATOM 287 N TYR A 21 -1.279 7.730 0.273 1.00 0.00 N ATOM 288 CA TYR A 21 -2.031 8.317 1.420 1.00 0.00 C ATOM 289 C TYR A 21 -3.463 8.654 0.987 1.00 0.00 C ATOM 290 O TYR A 21 -3.698 9.098 -0.120 1.00 0.00 O ATOM 291 CB TYR A 21 -1.249 9.584 1.779 1.00 0.00 C ATOM 292 CG TYR A 21 -2.124 10.529 2.568 1.00 0.00 C ATOM 293 CD1 TYR A 21 -2.967 11.422 1.898 1.00 0.00 C ATOM 294 CD2 TYR A 21 -2.085 10.518 3.968 1.00 0.00 C ATOM 295 CE1 TYR A 21 -3.771 12.307 2.626 1.00 0.00 C ATOM 296 CE2 TYR A 21 -2.891 11.401 4.696 1.00 0.00 C ATOM 297 CZ TYR A 21 -3.734 12.296 4.025 1.00 0.00 C ATOM 298 OH TYR A 21 -4.525 13.168 4.744 1.00 0.00 O ATOM 0 H TYR A 21 -1.608 8.012 -0.650 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.115 7.638 2.269 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.366 9.322 2.361 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -0.898 10.074 0.871 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.998 11.429 0.818 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.434 9.829 4.485 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.420 12.998 2.108 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.863 11.392 5.776 1.00 0.00 H new ATOM 0 HH TYR A 21 -5.341 13.362 4.238 1.00 0.00 H new ATOM 308 N LEU A 22 -4.423 8.437 1.847 1.00 0.00 N ATOM 309 CA LEU A 22 -5.840 8.738 1.470 1.00 0.00 C ATOM 310 C LEU A 22 -6.227 10.161 1.891 1.00 0.00 C ATOM 311 O LEU A 22 -5.924 10.599 2.983 1.00 0.00 O ATOM 312 CB LEU A 22 -6.678 7.707 2.228 1.00 0.00 C ATOM 313 CG LEU A 22 -7.092 6.579 1.278 1.00 0.00 C ATOM 314 CD1 LEU A 22 -8.206 7.070 0.352 1.00 0.00 C ATOM 315 CD2 LEU A 22 -5.889 6.146 0.438 1.00 0.00 C ATOM 0 H LEU A 22 -4.291 8.067 2.788 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.994 8.682 0.392 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.106 7.301 3.062 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.563 8.183 2.650 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.451 5.732 1.862 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.499 6.266 -0.323 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.066 7.375 0.948 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -7.848 7.919 -0.230 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.186 5.343 -0.237 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.527 6.994 -0.144 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.095 5.792 1.095 1.00 0.00 H new ATOM 327 N VAL A 23 -6.895 10.882 1.030 1.00 0.00 N ATOM 328 CA VAL A 23 -7.305 12.275 1.377 1.00 0.00 C ATOM 329 C VAL A 23 -8.695 12.286 2.021 1.00 0.00 C ATOM 330 O VAL A 23 -9.012 13.152 2.813 1.00 0.00 O ATOM 331 CB VAL A 23 -7.315 13.035 0.053 1.00 0.00 C ATOM 332 CG1 VAL A 23 -8.531 12.614 -0.771 1.00 0.00 C ATOM 333 CG2 VAL A 23 -7.387 14.538 0.337 1.00 0.00 C ATOM 0 H VAL A 23 -7.175 10.567 0.101 1.00 0.00 H new ATOM 0 HA VAL A 23 -6.626 12.730 2.098 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.406 12.809 -0.505 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.536 13.158 -1.716 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.483 11.543 -0.969 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.442 12.840 -0.217 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -7.394 15.086 -0.605 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.298 14.760 0.893 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.520 14.839 0.925 1.00 0.00 H new ATOM 343 N ASP A 24 -9.528 11.330 1.702 1.00 0.00 N ATOM 344 CA ASP A 24 -10.886 11.300 2.318 1.00 0.00 C ATOM 345 C ASP A 24 -10.777 10.739 3.737 1.00 0.00 C ATOM 346 O ASP A 24 -11.687 10.842 4.536 1.00 0.00 O ATOM 347 CB ASP A 24 -11.718 10.375 1.427 1.00 0.00 C ATOM 348 CG ASP A 24 -11.113 8.969 1.429 1.00 0.00 C ATOM 349 OD1 ASP A 24 -10.163 8.755 2.160 1.00 0.00 O ATOM 350 OD2 ASP A 24 -11.614 8.129 0.699 1.00 0.00 O ATOM 0 H ASP A 24 -9.328 10.574 1.047 1.00 0.00 H new ATOM 0 HA ASP A 24 -11.341 12.288 2.388 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -12.747 10.338 1.786 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -11.749 10.766 0.410 1.00 0.00 H new ATOM 355 N MET A 25 -9.651 10.167 4.052 1.00 0.00 N ATOM 356 CA MET A 25 -9.425 9.609 5.411 1.00 0.00 C ATOM 357 C MET A 25 -7.943 9.756 5.745 1.00 0.00 C ATOM 358 O MET A 25 -7.226 8.783 5.853 1.00 0.00 O ATOM 359 CB MET A 25 -9.817 8.134 5.316 1.00 0.00 C ATOM 360 CG MET A 25 -11.339 8.015 5.211 1.00 0.00 C ATOM 361 SD MET A 25 -11.777 6.334 4.700 1.00 0.00 S ATOM 362 CE MET A 25 -13.573 6.556 4.706 1.00 0.00 C ATOM 0 H MET A 25 -8.863 10.061 3.413 1.00 0.00 H new ATOM 0 HA MET A 25 -10.001 10.114 6.187 1.00 0.00 H new ATOM 0 HB2 MET A 25 -9.345 7.677 4.446 1.00 0.00 H new ATOM 0 HB3 MET A 25 -9.459 7.595 6.193 1.00 0.00 H new ATOM 0 HG2 MET A 25 -11.800 8.247 6.171 1.00 0.00 H new ATOM 0 HG3 MET A 25 -11.722 8.737 4.491 1.00 0.00 H new ATOM 0 HE1 MET A 25 -14.056 5.623 4.415 1.00 0.00 H new ATOM 0 HE2 MET A 25 -13.901 6.837 5.706 1.00 0.00 H new ATOM 0 HE3 MET A 25 -13.845 7.341 4.001 1.00 0.00 H new ATOM 372 N SER A 26 -7.487 10.980 5.873 1.00 0.00 N ATOM 373 CA SER A 26 -6.044 11.247 6.166 1.00 0.00 C ATOM 374 C SER A 26 -5.416 10.110 6.973 1.00 0.00 C ATOM 375 O SER A 26 -5.408 10.118 8.188 1.00 0.00 O ATOM 376 CB SER A 26 -6.038 12.550 6.964 1.00 0.00 C ATOM 377 OG SER A 26 -6.842 12.395 8.127 1.00 0.00 O ATOM 0 H SER A 26 -8.063 11.817 5.785 1.00 0.00 H new ATOM 0 HA SER A 26 -5.456 11.321 5.251 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.018 12.812 7.246 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.419 13.367 6.351 1.00 0.00 H new ATOM 0 HG SER A 26 -6.651 11.529 8.544 1.00 0.00 H new ATOM 383 N GLN A 27 -4.890 9.133 6.290 1.00 0.00 N ATOM 384 CA GLN A 27 -4.251 7.980 6.979 1.00 0.00 C ATOM 385 C GLN A 27 -3.315 7.263 6.004 1.00 0.00 C ATOM 386 O GLN A 27 -3.560 7.226 4.811 1.00 0.00 O ATOM 387 CB GLN A 27 -5.412 7.073 7.387 1.00 0.00 C ATOM 388 CG GLN A 27 -4.880 5.675 7.708 1.00 0.00 C ATOM 389 CD GLN A 27 -5.335 5.265 9.110 1.00 0.00 C ATOM 390 OE1 GLN A 27 -4.529 5.146 10.011 1.00 0.00 O ATOM 391 NE2 GLN A 27 -6.601 5.041 9.332 1.00 0.00 N ATOM 0 H GLN A 27 -4.876 9.084 5.271 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.654 8.277 7.841 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.923 7.487 8.256 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.145 7.019 6.582 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.244 4.958 6.972 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.792 5.666 7.650 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.277 5.141 8.575 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.915 4.766 10.263 1.00 0.00 H new ATOM 400 N ASN A 28 -2.246 6.698 6.490 1.00 0.00 N ATOM 401 CA ASN A 28 -1.305 5.993 5.577 1.00 0.00 C ATOM 402 C ASN A 28 -2.035 4.876 4.828 1.00 0.00 C ATOM 403 O ASN A 28 -2.767 4.098 5.408 1.00 0.00 O ATOM 404 CB ASN A 28 -0.217 5.418 6.486 1.00 0.00 C ATOM 405 CG ASN A 28 -0.857 4.553 7.574 1.00 0.00 C ATOM 406 OD1 ASN A 28 -1.494 3.560 7.281 1.00 0.00 O ATOM 407 ND2 ASN A 28 -0.713 4.888 8.827 1.00 0.00 N ATOM 0 H ASN A 28 -1.984 6.694 7.476 1.00 0.00 H new ATOM 0 HA ASN A 28 -0.886 6.658 4.822 1.00 0.00 H new ATOM 0 HB2 ASN A 28 0.483 4.823 5.900 1.00 0.00 H new ATOM 0 HB3 ASN A 28 0.355 6.227 6.941 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -1.135 4.317 9.559 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -0.179 5.721 9.074 1.00 0.00 H new ATOM 414 N TYR A 29 -1.846 4.797 3.541 1.00 0.00 N ATOM 415 CA TYR A 29 -2.532 3.739 2.746 1.00 0.00 C ATOM 416 C TYR A 29 -1.517 2.974 1.894 1.00 0.00 C ATOM 417 O TYR A 29 -0.798 3.551 1.102 1.00 0.00 O ATOM 418 CB TYR A 29 -3.512 4.503 1.859 1.00 0.00 C ATOM 419 CG TYR A 29 -4.340 3.532 1.051 1.00 0.00 C ATOM 420 CD1 TYR A 29 -3.752 2.805 0.010 1.00 0.00 C ATOM 421 CD2 TYR A 29 -5.699 3.369 1.338 1.00 0.00 C ATOM 422 CE1 TYR A 29 -4.523 1.912 -0.743 1.00 0.00 C ATOM 423 CE2 TYR A 29 -6.472 2.478 0.585 1.00 0.00 C ATOM 424 CZ TYR A 29 -5.883 1.749 -0.455 1.00 0.00 C ATOM 425 OH TYR A 29 -6.645 0.870 -1.198 1.00 0.00 O ATOM 0 H TYR A 29 -1.244 5.421 3.003 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.032 3.001 3.374 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.163 5.125 2.473 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.967 5.172 1.193 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.703 2.933 -0.212 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -6.152 3.931 2.141 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.069 1.349 -1.545 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -7.522 2.353 0.806 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.567 0.876 -0.867 1.00 0.00 H new ATOM 435 N CYS A 30 -1.448 1.680 2.048 1.00 0.00 N ATOM 436 CA CYS A 30 -0.477 0.886 1.240 1.00 0.00 C ATOM 437 C CYS A 30 -1.224 -0.039 0.277 1.00 0.00 C ATOM 438 O CYS A 30 -1.919 -0.947 0.688 1.00 0.00 O ATOM 439 CB CYS A 30 0.316 0.061 2.254 1.00 0.00 C ATOM 440 SG CYS A 30 1.778 0.991 2.780 1.00 0.00 S ATOM 0 H CYS A 30 -2.020 1.139 2.696 1.00 0.00 H new ATOM 0 HA CYS A 30 0.171 1.525 0.639 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.309 -0.173 3.116 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.616 -0.888 1.811 1.00 0.00 H new ATOM 0 HG CYS A 30 2.743 0.799 1.930 1.00 0.00 H new ATOM 445 N ARG A 31 -1.082 0.176 -1.002 1.00 0.00 N ATOM 446 CA ARG A 31 -1.781 -0.703 -1.981 1.00 0.00 C ATOM 447 C ARG A 31 -0.922 -1.936 -2.267 1.00 0.00 C ATOM 448 O ARG A 31 0.025 -1.883 -3.027 1.00 0.00 O ATOM 449 CB ARG A 31 -1.945 0.143 -3.244 1.00 0.00 C ATOM 450 CG ARG A 31 -2.384 -0.753 -4.402 1.00 0.00 C ATOM 451 CD ARG A 31 -3.589 -1.589 -3.969 1.00 0.00 C ATOM 452 NE ARG A 31 -4.669 -0.597 -3.707 1.00 0.00 N ATOM 453 CZ ARG A 31 -5.916 -0.920 -3.911 1.00 0.00 C ATOM 454 NH1 ARG A 31 -6.306 -2.155 -3.748 1.00 0.00 N ATOM 455 NH2 ARG A 31 -6.775 -0.007 -4.276 1.00 0.00 N ATOM 0 H ARG A 31 -0.515 0.919 -1.410 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.744 -1.055 -1.610 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.683 0.927 -3.076 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.005 0.637 -3.488 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.642 -0.145 -5.269 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.564 -1.405 -4.703 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.881 -2.294 -4.747 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.364 -2.173 -3.077 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.433 0.336 -3.368 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -5.635 -2.868 -3.461 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -7.281 -2.407 -3.908 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -6.471 0.958 -4.402 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -7.750 -0.259 -4.436 1.00 0.00 H new ATOM 469 N CYS A 32 -1.240 -3.043 -1.657 1.00 0.00 N ATOM 470 CA CYS A 32 -0.434 -4.278 -1.888 1.00 0.00 C ATOM 471 C CYS A 32 -0.838 -4.934 -3.209 1.00 0.00 C ATOM 472 O CYS A 32 -1.790 -4.534 -3.849 1.00 0.00 O ATOM 473 CB CYS A 32 -0.764 -5.197 -0.711 1.00 0.00 C ATOM 474 SG CYS A 32 -0.182 -4.441 0.827 1.00 0.00 S ATOM 0 H CYS A 32 -2.021 -3.148 -1.009 1.00 0.00 H new ATOM 0 HA CYS A 32 0.633 -4.066 -1.951 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.839 -5.369 -0.660 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.292 -6.170 -0.852 1.00 0.00 H new ATOM 0 HG CYS A 32 0.723 -5.201 1.369 1.00 0.00 H new ATOM 479 N GLU A 33 -0.120 -5.943 -3.620 1.00 0.00 N ATOM 480 CA GLU A 33 -0.461 -6.627 -4.898 1.00 0.00 C ATOM 481 C GLU A 33 -1.630 -7.592 -4.676 1.00 0.00 C ATOM 482 O GLU A 33 -1.604 -8.423 -3.790 1.00 0.00 O ATOM 483 CB GLU A 33 0.808 -7.385 -5.292 1.00 0.00 C ATOM 484 CG GLU A 33 0.463 -8.490 -6.292 1.00 0.00 C ATOM 485 CD GLU A 33 1.750 -9.147 -6.792 1.00 0.00 C ATOM 486 OE1 GLU A 33 2.393 -9.823 -6.005 1.00 0.00 O ATOM 487 OE2 GLU A 33 2.073 -8.964 -7.955 1.00 0.00 O ATOM 0 H GLU A 33 0.688 -6.323 -3.126 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.770 -5.931 -5.678 1.00 0.00 H new ATOM 0 HB2 GLU A 33 1.531 -6.698 -5.731 1.00 0.00 H new ATOM 0 HB3 GLU A 33 1.275 -7.816 -4.406 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -0.178 -9.235 -5.820 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -0.095 -8.074 -7.131 1.00 0.00 H new ATOM 494 N VAL A 34 -2.657 -7.482 -5.474 1.00 0.00 N ATOM 495 CA VAL A 34 -3.831 -8.387 -5.308 1.00 0.00 C ATOM 496 C VAL A 34 -3.472 -9.807 -5.753 1.00 0.00 C ATOM 497 O VAL A 34 -4.184 -10.752 -5.478 1.00 0.00 O ATOM 498 CB VAL A 34 -4.916 -7.795 -6.209 1.00 0.00 C ATOM 499 CG1 VAL A 34 -6.262 -8.440 -5.876 1.00 0.00 C ATOM 500 CG2 VAL A 34 -5.009 -6.285 -5.974 1.00 0.00 C ATOM 0 H VAL A 34 -2.734 -6.805 -6.233 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.158 -8.456 -4.270 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.665 -7.988 -7.252 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.036 -8.019 -6.518 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.200 -9.516 -6.040 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.510 -8.246 -4.833 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.782 -5.864 -6.616 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -5.260 -6.094 -4.931 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.051 -5.821 -6.207 1.00 0.00 H new ATOM 510 N GLY A 35 -2.371 -9.964 -6.436 1.00 0.00 N ATOM 511 CA GLY A 35 -1.966 -11.324 -6.897 1.00 0.00 C ATOM 512 C GLY A 35 -1.427 -12.131 -5.713 1.00 0.00 C ATOM 513 O GLY A 35 -1.165 -13.312 -5.823 1.00 0.00 O ATOM 0 H GLY A 35 -1.734 -9.210 -6.695 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.819 -11.837 -7.341 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.204 -11.244 -7.672 1.00 0.00 H new ATOM 517 N TYR A 36 -1.262 -11.505 -4.580 1.00 0.00 N ATOM 518 CA TYR A 36 -0.740 -12.237 -3.389 1.00 0.00 C ATOM 519 C TYR A 36 -1.865 -13.041 -2.731 1.00 0.00 C ATOM 520 O TYR A 36 -3.003 -12.983 -3.155 1.00 0.00 O ATOM 521 CB TYR A 36 -0.242 -11.143 -2.445 1.00 0.00 C ATOM 522 CG TYR A 36 1.258 -11.222 -2.338 1.00 0.00 C ATOM 523 CD1 TYR A 36 1.840 -12.103 -1.425 1.00 0.00 C ATOM 524 CD2 TYR A 36 2.065 -10.419 -3.152 1.00 0.00 C ATOM 525 CE1 TYR A 36 3.234 -12.184 -1.322 1.00 0.00 C ATOM 526 CE2 TYR A 36 3.459 -10.497 -3.050 1.00 0.00 C ATOM 527 CZ TYR A 36 4.043 -11.382 -2.134 1.00 0.00 C ATOM 528 OH TYR A 36 5.417 -11.462 -2.033 1.00 0.00 O ATOM 0 H TYR A 36 -1.466 -10.517 -4.427 1.00 0.00 H new ATOM 0 HA TYR A 36 0.048 -12.944 -3.648 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.540 -10.163 -2.817 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.695 -11.262 -1.461 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.215 -12.722 -0.798 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.612 -9.739 -3.859 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.685 -12.866 -0.616 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.083 -9.876 -3.676 1.00 0.00 H new ATOM 0 HH TYR A 36 5.805 -11.575 -2.926 1.00 0.00 H new ATOM 538 N THR A 37 -1.570 -13.786 -1.696 1.00 0.00 N ATOM 539 CA THR A 37 -2.659 -14.576 -1.035 1.00 0.00 C ATOM 540 C THR A 37 -2.963 -13.998 0.350 1.00 0.00 C ATOM 541 O THR A 37 -3.416 -14.687 1.242 1.00 0.00 O ATOM 542 CB THR A 37 -2.160 -16.031 -0.935 1.00 0.00 C ATOM 543 OG1 THR A 37 -2.628 -16.612 0.272 1.00 0.00 O ATOM 544 CG2 THR A 37 -0.631 -16.089 -0.960 1.00 0.00 C ATOM 0 H THR A 37 -0.642 -13.883 -1.284 1.00 0.00 H new ATOM 0 HA THR A 37 -3.585 -14.533 -1.609 1.00 0.00 H new ATOM 0 HB THR A 37 -2.545 -16.584 -1.792 1.00 0.00 H new ATOM 0 HG1 THR A 37 -1.957 -17.239 0.615 1.00 0.00 H new ATOM 0 HG21 THR A 37 -0.305 -17.127 -0.888 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.266 -15.658 -1.892 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.232 -15.524 -0.118 1.00 0.00 H new ATOM 552 N GLY A 38 -2.728 -12.730 0.528 1.00 0.00 N ATOM 553 CA GLY A 38 -3.012 -12.096 1.846 1.00 0.00 C ATOM 554 C GLY A 38 -3.157 -10.586 1.660 1.00 0.00 C ATOM 555 O GLY A 38 -2.662 -10.020 0.705 1.00 0.00 O ATOM 0 H GLY A 38 -2.351 -12.103 -0.183 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -3.925 -12.511 2.273 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -2.206 -12.312 2.547 1.00 0.00 H new ATOM 559 N VAL A 39 -3.824 -9.925 2.566 1.00 0.00 N ATOM 560 CA VAL A 39 -3.988 -8.448 2.439 1.00 0.00 C ATOM 561 C VAL A 39 -2.766 -7.740 3.031 1.00 0.00 C ATOM 562 O VAL A 39 -2.881 -6.770 3.752 1.00 0.00 O ATOM 563 CB VAL A 39 -5.250 -8.116 3.239 1.00 0.00 C ATOM 564 CG1 VAL A 39 -5.401 -6.598 3.355 1.00 0.00 C ATOM 565 CG2 VAL A 39 -6.473 -8.692 2.520 1.00 0.00 C ATOM 0 H VAL A 39 -4.262 -10.342 3.387 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.075 -8.124 1.402 1.00 0.00 H new ATOM 0 HB VAL A 39 -5.171 -8.550 4.236 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.300 -6.364 3.925 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.531 -6.184 3.864 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -5.480 -6.163 2.359 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.373 -8.457 3.088 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -6.548 -8.256 1.524 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -6.369 -9.774 2.436 1.00 0.00 H new ATOM 575 N ARG A 40 -1.594 -8.232 2.740 1.00 0.00 N ATOM 576 CA ARG A 40 -0.360 -7.607 3.291 1.00 0.00 C ATOM 577 C ARG A 40 0.841 -7.926 2.396 1.00 0.00 C ATOM 578 O ARG A 40 1.974 -7.766 2.797 1.00 0.00 O ATOM 579 CB ARG A 40 -0.203 -8.246 4.670 1.00 0.00 C ATOM 580 CG ARG A 40 1.047 -7.683 5.373 1.00 0.00 C ATOM 581 CD ARG A 40 2.250 -8.654 5.302 1.00 0.00 C ATOM 582 NE ARG A 40 1.702 -10.016 5.040 1.00 0.00 N ATOM 583 CZ ARG A 40 1.599 -10.878 6.014 1.00 0.00 C ATOM 584 NH1 ARG A 40 1.572 -10.466 7.252 1.00 0.00 N ATOM 585 NH2 ARG A 40 1.521 -12.153 5.749 1.00 0.00 N ATOM 0 H ARG A 40 -1.438 -9.043 2.142 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.420 -6.520 3.345 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.089 -8.050 5.274 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.118 -9.328 4.571 1.00 0.00 H new ATOM 0 HG2 ARG A 40 1.322 -6.733 4.914 1.00 0.00 H new ATOM 0 HG3 ARG A 40 0.811 -7.476 6.417 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.938 -8.357 4.510 1.00 0.00 H new ATOM 0 HD3 ARG A 40 2.813 -8.639 6.235 1.00 0.00 H new ATOM 0 HE ARG A 40 1.407 -10.274 4.098 1.00 0.00 H new ATOM 0 HH11 ARG A 40 1.631 -9.469 7.459 1.00 0.00 H new ATOM 0 HH12 ARG A 40 1.491 -11.141 8.012 1.00 0.00 H new ATOM 0 HH21 ARG A 40 1.541 -12.475 4.781 1.00 0.00 H new ATOM 0 HH22 ARG A 40 1.440 -12.828 6.509 1.00 0.00 H new ATOM 599 N CYS A 41 0.596 -8.370 1.183 1.00 0.00 N ATOM 600 CA CYS A 41 1.716 -8.710 0.245 1.00 0.00 C ATOM 601 C CYS A 41 2.927 -9.236 1.019 1.00 0.00 C ATOM 602 O CYS A 41 3.793 -8.486 1.424 1.00 0.00 O ATOM 603 CB CYS A 41 2.061 -7.411 -0.497 1.00 0.00 C ATOM 604 SG CYS A 41 2.324 -6.059 0.678 1.00 0.00 S ATOM 0 H CYS A 41 -0.339 -8.512 0.801 1.00 0.00 H new ATOM 0 HA CYS A 41 1.426 -9.495 -0.453 1.00 0.00 H new ATOM 0 HB2 CYS A 41 2.958 -7.557 -1.099 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.255 -7.152 -1.183 1.00 0.00 H new ATOM 0 HG CYS A 41 1.601 -5.036 0.331 1.00 0.00 H new ATOM 609 N GLU A 42 2.989 -10.521 1.232 1.00 0.00 N ATOM 610 CA GLU A 42 4.139 -11.097 1.984 1.00 0.00 C ATOM 611 C GLU A 42 4.326 -12.569 1.613 1.00 0.00 C ATOM 612 O GLU A 42 5.435 -13.036 1.443 1.00 0.00 O ATOM 613 CB GLU A 42 3.759 -10.954 3.458 1.00 0.00 C ATOM 614 CG GLU A 42 4.995 -11.185 4.329 1.00 0.00 C ATOM 615 CD GLU A 42 4.672 -12.214 5.415 1.00 0.00 C ATOM 616 OE1 GLU A 42 3.759 -12.996 5.209 1.00 0.00 O ATOM 617 OE2 GLU A 42 5.344 -12.202 6.432 1.00 0.00 O ATOM 0 H GLU A 42 2.293 -11.197 0.918 1.00 0.00 H new ATOM 0 HA GLU A 42 5.078 -10.593 1.757 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.350 -9.961 3.644 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.981 -11.672 3.715 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.824 -11.537 3.715 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.312 -10.247 4.785 1.00 0.00 H new ATOM 624 N HIS A 43 3.256 -13.307 1.480 1.00 0.00 N ATOM 625 CA HIS A 43 3.400 -14.743 1.115 1.00 0.00 C ATOM 626 C HIS A 43 2.714 -15.028 -0.229 1.00 0.00 C ATOM 627 O HIS A 43 1.555 -14.714 -0.446 1.00 0.00 O ATOM 628 CB HIS A 43 2.780 -15.524 2.291 1.00 0.00 C ATOM 629 CG HIS A 43 1.370 -15.969 2.004 1.00 0.00 C ATOM 630 ND1 HIS A 43 0.268 -15.233 2.409 1.00 0.00 N ATOM 631 CD2 HIS A 43 0.870 -17.107 1.424 1.00 0.00 C ATOM 632 CE1 HIS A 43 -0.831 -15.934 2.077 1.00 0.00 C ATOM 633 NE2 HIS A 43 -0.520 -17.086 1.475 1.00 0.00 N ATOM 0 H HIS A 43 2.298 -12.980 1.607 1.00 0.00 H new ATOM 0 HA HIS A 43 4.438 -15.042 0.969 1.00 0.00 H new ATOM 0 HB2 HIS A 43 3.396 -16.396 2.510 1.00 0.00 H new ATOM 0 HB3 HIS A 43 2.786 -14.898 3.183 1.00 0.00 H new ATOM 0 HD1 HIS A 43 0.287 -14.325 2.874 1.00 0.00 H new ATOM 0 HD2 HIS A 43 1.465 -17.899 0.993 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -1.841 -15.606 2.273 1.00 0.00 H new ATOM 641 N PHE A 44 3.448 -15.607 -1.142 1.00 0.00 N ATOM 642 CA PHE A 44 2.891 -15.915 -2.489 1.00 0.00 C ATOM 643 C PHE A 44 2.212 -17.285 -2.473 1.00 0.00 C ATOM 644 O PHE A 44 2.777 -18.267 -2.037 1.00 0.00 O ATOM 645 CB PHE A 44 4.114 -15.916 -3.411 1.00 0.00 C ATOM 646 CG PHE A 44 3.698 -16.090 -4.857 1.00 0.00 C ATOM 647 CD1 PHE A 44 2.759 -15.226 -5.438 1.00 0.00 C ATOM 648 CD2 PHE A 44 4.273 -17.112 -5.622 1.00 0.00 C ATOM 649 CE1 PHE A 44 2.398 -15.387 -6.781 1.00 0.00 C ATOM 650 CE2 PHE A 44 3.908 -17.274 -6.964 1.00 0.00 C ATOM 651 CZ PHE A 44 2.972 -16.410 -7.544 1.00 0.00 C ATOM 0 H PHE A 44 4.421 -15.882 -1.009 1.00 0.00 H new ATOM 0 HA PHE A 44 2.135 -15.199 -2.813 1.00 0.00 H new ATOM 0 HB2 PHE A 44 4.663 -14.981 -3.296 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.791 -16.720 -3.123 1.00 0.00 H new ATOM 0 HD1 PHE A 44 2.314 -14.437 -4.850 1.00 0.00 H new ATOM 0 HD2 PHE A 44 4.999 -17.776 -5.176 1.00 0.00 H new ATOM 0 HE1 PHE A 44 1.676 -14.721 -7.229 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.349 -18.066 -7.552 1.00 0.00 H new ATOM 0 HZ PHE A 44 2.693 -16.533 -8.580 1.00 0.00 H new ATOM 661 N PHE A 45 0.997 -17.351 -2.939 1.00 0.00 N ATOM 662 CA PHE A 45 0.264 -18.648 -2.945 1.00 0.00 C ATOM 663 C PHE A 45 0.471 -19.365 -4.288 1.00 0.00 C ATOM 664 O PHE A 45 0.495 -20.577 -4.357 1.00 0.00 O ATOM 665 CB PHE A 45 -1.200 -18.242 -2.730 1.00 0.00 C ATOM 666 CG PHE A 45 -2.128 -19.040 -3.620 1.00 0.00 C ATOM 667 CD1 PHE A 45 -2.248 -20.425 -3.448 1.00 0.00 C ATOM 668 CD2 PHE A 45 -2.863 -18.393 -4.618 1.00 0.00 C ATOM 669 CE1 PHE A 45 -3.105 -21.161 -4.274 1.00 0.00 C ATOM 670 CE2 PHE A 45 -3.720 -19.128 -5.446 1.00 0.00 C ATOM 671 CZ PHE A 45 -3.841 -20.513 -5.274 1.00 0.00 C ATOM 0 H PHE A 45 0.477 -16.559 -3.318 1.00 0.00 H new ATOM 0 HA PHE A 45 0.606 -19.347 -2.182 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -1.473 -18.396 -1.686 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -1.319 -17.179 -2.937 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -1.679 -20.925 -2.678 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -2.770 -17.325 -4.750 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -3.199 -22.229 -4.140 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -4.287 -18.628 -6.217 1.00 0.00 H new ATOM 0 HZ PHE A 45 -4.502 -21.081 -5.912 1.00 0.00 H new ATOM 681 N LEU A 46 0.610 -18.621 -5.349 1.00 0.00 N ATOM 682 CA LEU A 46 0.803 -19.253 -6.684 1.00 0.00 C ATOM 683 C LEU A 46 2.284 -19.568 -6.914 1.00 0.00 C ATOM 684 O LEU A 46 2.727 -19.445 -8.045 1.00 0.00 O ATOM 685 CB LEU A 46 0.314 -18.205 -7.682 1.00 0.00 C ATOM 686 CG LEU A 46 -1.195 -18.017 -7.530 1.00 0.00 C ATOM 687 CD1 LEU A 46 -1.537 -16.532 -7.660 1.00 0.00 C ATOM 688 CD2 LEU A 46 -1.919 -18.807 -8.622 1.00 0.00 C ATOM 689 OXT LEU A 46 2.949 -19.927 -5.957 1.00 0.00 O ATOM 0 H LEU A 46 0.598 -17.601 -5.350 1.00 0.00 H new ATOM 0 HA LEU A 46 0.264 -20.195 -6.781 1.00 0.00 H new ATOM 0 HB2 LEU A 46 0.827 -17.259 -7.512 1.00 0.00 H new ATOM 0 HB3 LEU A 46 0.551 -18.518 -8.699 1.00 0.00 H new ATOM 0 HG LEU A 46 -1.512 -18.378 -6.552 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.613 -16.396 -7.552 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.020 -15.970 -6.882 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -1.222 -16.170 -8.639 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.995 -18.674 -8.515 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -1.605 -18.446 -9.601 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -1.673 -19.865 -8.529 1.00 0.00 H new