USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=20 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 -73:sc= 0.833! USER MOD Set 1.2: A 43 HIS :FLIP no HE2:sc= -11.6! C(o=-13!,f=-11!) USER MOD Set 2.1: A 16 HIS : no HD1:sc= -11.6! C(o=-19!,f=-24!) USER MOD Set 2.2: A 36 TYR OH : rot -130:sc= -7.73! USER MOD Set 3.1: A 32 CYS SG : rot -87:sc= -3.01! USER MOD Set 3.2: A 41 CYS SG : rot -122:sc= -9.08! USER MOD Set 4.1: A 6 CYS SG : rot 176:sc= 0.345! USER MOD Set 4.2: A 14 CYS SG : rot -160:sc= 0.184! USER MOD Set 4.3: A 19 CYS SG : rot -98:sc= -2.02! USER MOD Set 4.4: A 28 ASN : amide:sc= 0 K(o=-1.3,f=-2.7) USER MOD Set 4.5: A 30 CYS SG : rot -147:sc= 0.167! USER MOD Single : A 2 SER OG : rot 17:sc= 0.786 USER MOD Single : A 4 THR OG1 : rot 134:sc= 0.82 USER MOD Single : A 5 LYS NZ :NH3+ -115:sc= 0 (180deg=-0.148) USER MOD Single : A 7 SER OG : rot 180:sc= 0.114 USER MOD Single : A 8 SER OG : rot 180:sc= 0.00272 USER MOD Single : A 10 MET CE :methyl -116:sc= -0.139 (180deg=-2.36!) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.062) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.123 X(o=-0.12,f=-0.48) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl 170:sc= -0.0244 (180deg=-0.258) USER MOD Single : A 26 SER OG : rot 53:sc= 0.67 USER MOD Single : A 27 GLN : amide:sc= -0.0204 X(o=-0.02,f=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 2 -7.867 13.409 -3.856 1.00 0.00 N ATOM 20 CA SER A 2 -6.415 13.745 -3.822 1.00 0.00 C ATOM 21 C SER A 2 -5.667 12.767 -2.911 1.00 0.00 C ATOM 22 O SER A 2 -6.056 12.534 -1.784 1.00 0.00 O ATOM 23 CB SER A 2 -6.349 15.162 -3.256 1.00 0.00 C ATOM 24 OG SER A 2 -7.447 15.918 -3.751 1.00 0.00 O ATOM 0 HA SER A 2 -5.953 13.678 -4.807 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.375 15.132 -2.167 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.409 15.636 -3.540 1.00 0.00 H new ATOM 0 HG SER A 2 -8.125 15.311 -4.114 1.00 0.00 H new ATOM 30 N ILE A 3 -4.597 12.196 -3.391 1.00 0.00 N ATOM 31 CA ILE A 3 -3.825 11.234 -2.553 1.00 0.00 C ATOM 32 C ILE A 3 -2.372 11.697 -2.421 1.00 0.00 C ATOM 33 O ILE A 3 -1.862 12.419 -3.255 1.00 0.00 O ATOM 34 CB ILE A 3 -3.898 9.906 -3.306 1.00 0.00 C ATOM 35 CG1 ILE A 3 -3.150 8.833 -2.511 1.00 0.00 C ATOM 36 CG2 ILE A 3 -3.251 10.064 -4.684 1.00 0.00 C ATOM 37 CD1 ILE A 3 -3.951 7.530 -2.532 1.00 0.00 C ATOM 0 H ILE A 3 -4.223 12.353 -4.327 1.00 0.00 H new ATOM 0 HA ILE A 3 -4.225 11.152 -1.543 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.940 9.611 -3.427 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.161 8.671 -2.940 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.002 9.164 -1.483 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.303 9.117 -5.221 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.781 10.831 -5.249 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.208 10.357 -4.565 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.418 6.766 -1.966 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -4.930 7.697 -2.083 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -4.076 7.197 -3.562 1.00 0.00 H new ATOM 49 N THR A 4 -1.699 11.289 -1.379 1.00 0.00 N ATOM 50 CA THR A 4 -0.280 11.708 -1.196 1.00 0.00 C ATOM 51 C THR A 4 0.636 10.482 -1.161 1.00 0.00 C ATOM 52 O THR A 4 0.232 9.385 -1.490 1.00 0.00 O ATOM 53 CB THR A 4 -0.252 12.437 0.149 1.00 0.00 C ATOM 54 OG1 THR A 4 -1.571 12.828 0.500 1.00 0.00 O ATOM 55 CG2 THR A 4 0.639 13.676 0.044 1.00 0.00 C ATOM 0 H THR A 4 -2.071 10.684 -0.647 1.00 0.00 H new ATOM 0 HA THR A 4 0.071 12.341 -2.011 1.00 0.00 H new ATOM 0 HB THR A 4 0.147 11.771 0.915 1.00 0.00 H new ATOM 0 HG1 THR A 4 -1.741 12.600 1.438 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.657 14.193 1.003 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.651 13.374 -0.225 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.244 14.344 -0.721 1.00 0.00 H new ATOM 63 N LYS A 5 1.868 10.659 -0.766 1.00 0.00 N ATOM 64 CA LYS A 5 2.808 9.502 -0.715 1.00 0.00 C ATOM 65 C LYS A 5 3.444 9.389 0.675 1.00 0.00 C ATOM 66 O LYS A 5 3.168 10.173 1.562 1.00 0.00 O ATOM 67 CB LYS A 5 3.873 9.813 -1.766 1.00 0.00 C ATOM 68 CG LYS A 5 3.279 9.634 -3.164 1.00 0.00 C ATOM 69 CD LYS A 5 3.943 10.617 -4.131 1.00 0.00 C ATOM 70 CE LYS A 5 3.863 10.067 -5.557 1.00 0.00 C ATOM 71 NZ LYS A 5 2.424 10.171 -5.929 1.00 0.00 N ATOM 0 H LYS A 5 2.264 11.553 -0.477 1.00 0.00 H new ATOM 0 HA LYS A 5 2.304 8.555 -0.908 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.235 10.834 -1.641 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.730 9.153 -1.636 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.432 8.611 -3.507 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.203 9.804 -3.138 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.449 11.587 -4.076 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.984 10.774 -3.849 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.490 10.643 -6.238 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.209 9.034 -5.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.031 9.218 -6.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.903 10.655 -5.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.332 10.713 -6.812 1.00 0.00 H new ATOM 85 N CYS A 6 4.296 8.417 0.869 1.00 0.00 N ATOM 86 CA CYS A 6 4.952 8.250 2.198 1.00 0.00 C ATOM 87 C CYS A 6 6.461 8.486 2.076 1.00 0.00 C ATOM 88 O CYS A 6 6.929 9.085 1.127 1.00 0.00 O ATOM 89 CB CYS A 6 4.663 6.802 2.601 1.00 0.00 C ATOM 90 SG CYS A 6 3.104 6.734 3.517 1.00 0.00 S ATOM 0 H CYS A 6 4.566 7.731 0.164 1.00 0.00 H new ATOM 0 HA CYS A 6 4.580 8.960 2.937 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.605 6.171 1.714 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.476 6.415 3.215 1.00 0.00 H new ATOM 0 HG CYS A 6 2.809 5.496 3.780 1.00 0.00 H new ATOM 95 N SER A 7 7.227 8.026 3.028 1.00 0.00 N ATOM 96 CA SER A 7 8.704 8.231 2.962 1.00 0.00 C ATOM 97 C SER A 7 9.440 6.918 3.250 1.00 0.00 C ATOM 98 O SER A 7 8.991 5.851 2.881 1.00 0.00 O ATOM 99 CB SER A 7 9.005 9.262 4.048 1.00 0.00 C ATOM 100 OG SER A 7 10.260 9.876 3.777 1.00 0.00 O ATOM 0 H SER A 7 6.895 7.518 3.848 1.00 0.00 H new ATOM 0 HA SER A 7 9.030 8.564 1.977 1.00 0.00 H new ATOM 0 HB2 SER A 7 8.218 10.015 4.079 1.00 0.00 H new ATOM 0 HB3 SER A 7 9.026 8.782 5.026 1.00 0.00 H new ATOM 0 HG SER A 7 10.456 10.540 4.471 1.00 0.00 H new ATOM 106 N SER A 8 10.569 6.990 3.903 1.00 0.00 N ATOM 107 CA SER A 8 11.334 5.747 4.210 1.00 0.00 C ATOM 108 C SER A 8 10.728 5.033 5.422 1.00 0.00 C ATOM 109 O SER A 8 11.228 4.020 5.871 1.00 0.00 O ATOM 110 CB SER A 8 12.751 6.221 4.523 1.00 0.00 C ATOM 111 OG SER A 8 12.715 7.111 5.631 1.00 0.00 O ATOM 0 H SER A 8 10.994 7.855 4.237 1.00 0.00 H new ATOM 0 HA SER A 8 11.313 5.038 3.383 1.00 0.00 H new ATOM 0 HB2 SER A 8 13.391 5.368 4.748 1.00 0.00 H new ATOM 0 HB3 SER A 8 13.180 6.721 3.654 1.00 0.00 H new ATOM 0 HG SER A 8 13.624 7.416 5.835 1.00 0.00 H new ATOM 117 N ASP A 9 9.653 5.550 5.953 1.00 0.00 N ATOM 118 CA ASP A 9 9.016 4.898 7.132 1.00 0.00 C ATOM 119 C ASP A 9 7.861 4.006 6.672 1.00 0.00 C ATOM 120 O ASP A 9 6.904 3.792 7.390 1.00 0.00 O ATOM 121 CB ASP A 9 8.495 6.054 7.987 1.00 0.00 C ATOM 122 CG ASP A 9 7.419 6.817 7.212 1.00 0.00 C ATOM 123 OD1 ASP A 9 6.266 6.425 7.295 1.00 0.00 O ATOM 124 OD2 ASP A 9 7.766 7.779 6.547 1.00 0.00 O ATOM 0 H ASP A 9 9.189 6.395 5.621 1.00 0.00 H new ATOM 0 HA ASP A 9 9.709 4.264 7.685 1.00 0.00 H new ATOM 0 HB2 ASP A 9 8.084 5.673 8.922 1.00 0.00 H new ATOM 0 HB3 ASP A 9 9.314 6.724 8.249 1.00 0.00 H new ATOM 129 N MET A 10 7.942 3.491 5.476 1.00 0.00 N ATOM 130 CA MET A 10 6.849 2.619 4.962 1.00 0.00 C ATOM 131 C MET A 10 7.374 1.203 4.706 1.00 0.00 C ATOM 132 O MET A 10 6.672 0.353 4.195 1.00 0.00 O ATOM 133 CB MET A 10 6.410 3.274 3.652 1.00 0.00 C ATOM 134 CG MET A 10 5.557 2.291 2.850 1.00 0.00 C ATOM 135 SD MET A 10 6.603 1.407 1.666 1.00 0.00 S ATOM 136 CE MET A 10 6.712 2.725 0.431 1.00 0.00 C ATOM 0 H MET A 10 8.719 3.637 4.832 1.00 0.00 H new ATOM 0 HA MET A 10 6.026 2.526 5.670 1.00 0.00 H new ATOM 0 HB2 MET A 10 5.841 4.180 3.859 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.283 3.572 3.072 1.00 0.00 H new ATOM 0 HG2 MET A 10 5.072 1.583 3.522 1.00 0.00 H new ATOM 0 HG3 MET A 10 4.766 2.825 2.324 1.00 0.00 H new ATOM 0 HE1 MET A 10 6.239 2.396 -0.494 1.00 0.00 H new ATOM 0 HE2 MET A 10 6.203 3.615 0.802 1.00 0.00 H new ATOM 0 HE3 MET A 10 7.759 2.959 0.240 1.00 0.00 H new ATOM 146 N ASN A 11 8.603 0.942 5.060 1.00 0.00 N ATOM 147 CA ASN A 11 9.169 -0.419 4.838 1.00 0.00 C ATOM 148 C ASN A 11 8.907 -1.298 6.061 1.00 0.00 C ATOM 149 O ASN A 11 9.822 -1.776 6.703 1.00 0.00 O ATOM 150 CB ASN A 11 10.671 -0.199 4.648 1.00 0.00 C ATOM 151 CG ASN A 11 10.929 0.390 3.261 1.00 0.00 C ATOM 152 OD1 ASN A 11 10.533 -0.178 2.263 1.00 0.00 O ATOM 153 ND2 ASN A 11 11.582 1.515 3.155 1.00 0.00 N ATOM 0 H ASN A 11 9.239 1.612 5.493 1.00 0.00 H new ATOM 0 HA ASN A 11 8.721 -0.920 3.980 1.00 0.00 H new ATOM 0 HB2 ASN A 11 11.051 0.474 5.417 1.00 0.00 H new ATOM 0 HB3 ASN A 11 11.204 -1.143 4.759 1.00 0.00 H new ATOM 0 HD21 ASN A 11 11.760 1.917 2.234 1.00 0.00 H new ATOM 0 HD22 ASN A 11 11.915 1.992 3.993 1.00 0.00 H new ATOM 160 N GLY A 12 7.664 -1.511 6.393 1.00 0.00 N ATOM 161 CA GLY A 12 7.348 -2.354 7.579 1.00 0.00 C ATOM 162 C GLY A 12 5.932 -2.923 7.454 1.00 0.00 C ATOM 163 O GLY A 12 5.666 -4.038 7.857 1.00 0.00 O ATOM 0 H GLY A 12 6.855 -1.139 5.895 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.070 -3.167 7.661 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.432 -1.761 8.490 1.00 0.00 H new ATOM 167 N TYR A 13 5.019 -2.167 6.907 1.00 0.00 N ATOM 168 CA TYR A 13 3.622 -2.672 6.768 1.00 0.00 C ATOM 169 C TYR A 13 3.412 -3.311 5.393 1.00 0.00 C ATOM 170 O TYR A 13 2.995 -4.448 5.286 1.00 0.00 O ATOM 171 CB TYR A 13 2.734 -1.437 6.927 1.00 0.00 C ATOM 172 CG TYR A 13 1.292 -1.831 6.738 1.00 0.00 C ATOM 173 CD1 TYR A 13 0.725 -2.804 7.565 1.00 0.00 C ATOM 174 CD2 TYR A 13 0.520 -1.225 5.737 1.00 0.00 C ATOM 175 CE1 TYR A 13 -0.612 -3.174 7.396 1.00 0.00 C ATOM 176 CE2 TYR A 13 -0.818 -1.596 5.567 1.00 0.00 C ATOM 177 CZ TYR A 13 -1.385 -2.571 6.397 1.00 0.00 C ATOM 178 OH TYR A 13 -2.704 -2.937 6.230 1.00 0.00 O ATOM 0 H TYR A 13 5.179 -1.224 6.551 1.00 0.00 H new ATOM 0 HA TYR A 13 3.392 -3.440 7.507 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.876 -0.998 7.914 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.014 -0.678 6.197 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.321 -3.271 8.336 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.958 -0.473 5.098 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.049 -3.926 8.037 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.414 -1.131 4.796 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.096 -2.422 5.494 1.00 0.00 H new ATOM 188 N CYS A 14 3.689 -2.593 4.339 1.00 0.00 N ATOM 189 CA CYS A 14 3.493 -3.169 2.977 1.00 0.00 C ATOM 190 C CYS A 14 4.826 -3.243 2.226 1.00 0.00 C ATOM 191 O CYS A 14 5.451 -2.239 1.948 1.00 0.00 O ATOM 192 CB CYS A 14 2.535 -2.211 2.271 1.00 0.00 C ATOM 193 SG CYS A 14 3.203 -0.530 2.337 1.00 0.00 S ATOM 0 H CYS A 14 4.041 -1.636 4.361 1.00 0.00 H new ATOM 0 HA CYS A 14 3.099 -4.184 3.018 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.396 -2.518 1.234 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.555 -2.243 2.747 1.00 0.00 H new ATOM 0 HG CYS A 14 2.247 0.325 2.124 1.00 0.00 H new ATOM 198 N LEU A 15 5.260 -4.428 1.893 1.00 0.00 N ATOM 199 CA LEU A 15 6.549 -4.574 1.154 1.00 0.00 C ATOM 200 C LEU A 15 6.303 -4.567 -0.357 1.00 0.00 C ATOM 201 O LEU A 15 6.950 -3.856 -1.102 1.00 0.00 O ATOM 202 CB LEU A 15 7.108 -5.933 1.584 1.00 0.00 C ATOM 203 CG LEU A 15 7.208 -6.002 3.109 1.00 0.00 C ATOM 204 CD1 LEU A 15 8.067 -7.202 3.509 1.00 0.00 C ATOM 205 CD2 LEU A 15 7.849 -4.717 3.639 1.00 0.00 C ATOM 0 H LEU A 15 4.778 -5.303 2.100 1.00 0.00 H new ATOM 0 HA LEU A 15 7.235 -3.756 1.374 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.464 -6.732 1.218 1.00 0.00 H new ATOM 0 HB3 LEU A 15 8.091 -6.087 1.140 1.00 0.00 H new ATOM 0 HG LEU A 15 6.210 -6.111 3.533 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.139 -7.252 4.595 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.611 -8.118 3.133 1.00 0.00 H new ATOM 0 HD13 LEU A 15 9.065 -7.093 3.084 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.920 -4.767 4.726 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.847 -4.607 3.215 1.00 0.00 H new ATOM 0 HD23 LEU A 15 7.237 -3.861 3.354 1.00 0.00 H new ATOM 217 N HIS A 16 5.385 -5.374 -0.812 1.00 0.00 N ATOM 218 CA HIS A 16 5.100 -5.449 -2.277 1.00 0.00 C ATOM 219 C HIS A 16 3.880 -4.594 -2.626 1.00 0.00 C ATOM 220 O HIS A 16 2.787 -5.095 -2.800 1.00 0.00 O ATOM 221 CB HIS A 16 4.820 -6.936 -2.547 1.00 0.00 C ATOM 222 CG HIS A 16 5.767 -7.766 -1.722 1.00 0.00 C ATOM 223 ND1 HIS A 16 5.511 -8.052 -0.392 1.00 0.00 N ATOM 224 CD2 HIS A 16 6.984 -8.333 -2.002 1.00 0.00 C ATOM 225 CE1 HIS A 16 6.551 -8.755 0.081 1.00 0.00 C ATOM 226 NE2 HIS A 16 7.481 -8.958 -0.860 1.00 0.00 N ATOM 0 H HIS A 16 4.816 -5.989 -0.231 1.00 0.00 H new ATOM 0 HA HIS A 16 5.926 -5.074 -2.881 1.00 0.00 H new ATOM 0 HB2 HIS A 16 3.788 -7.178 -2.294 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.949 -7.158 -3.606 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.481 -8.300 -2.960 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.628 -9.113 1.097 1.00 0.00 H new ATOM 0 HE2 HIS A 16 8.363 -9.461 -0.762 1.00 0.00 H new ATOM 234 N GLY A 17 4.059 -3.306 -2.729 1.00 0.00 N ATOM 235 CA GLY A 17 2.910 -2.419 -3.066 1.00 0.00 C ATOM 236 C GLY A 17 3.337 -0.956 -2.942 1.00 0.00 C ATOM 237 O GLY A 17 4.347 -0.643 -2.343 1.00 0.00 O ATOM 0 H GLY A 17 4.951 -2.829 -2.594 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.565 -2.623 -4.080 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.073 -2.622 -2.398 1.00 0.00 H new ATOM 241 N GLN A 18 2.575 -0.057 -3.501 1.00 0.00 N ATOM 242 CA GLN A 18 2.938 1.388 -3.410 1.00 0.00 C ATOM 243 C GLN A 18 2.220 2.032 -2.222 1.00 0.00 C ATOM 244 O GLN A 18 1.094 1.698 -1.911 1.00 0.00 O ATOM 245 CB GLN A 18 2.461 2.003 -4.727 1.00 0.00 C ATOM 246 CG GLN A 18 3.253 1.401 -5.890 1.00 0.00 C ATOM 247 CD GLN A 18 3.534 2.484 -6.932 1.00 0.00 C ATOM 248 OE1 GLN A 18 3.979 3.564 -6.598 1.00 0.00 O ATOM 249 NE2 GLN A 18 3.292 2.239 -8.191 1.00 0.00 N ATOM 0 H GLN A 18 1.718 -0.258 -4.016 1.00 0.00 H new ATOM 0 HA GLN A 18 4.007 1.539 -3.258 1.00 0.00 H new ATOM 0 HB2 GLN A 18 1.396 1.815 -4.863 1.00 0.00 H new ATOM 0 HB3 GLN A 18 2.594 3.085 -4.704 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.190 0.980 -5.526 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.691 0.584 -6.342 1.00 0.00 H new ATOM 0 HE21 GLN A 18 2.918 1.332 -8.471 1.00 0.00 H new ATOM 0 HE22 GLN A 18 3.477 2.954 -8.894 1.00 0.00 H new ATOM 258 N CYS A 19 2.863 2.948 -1.551 1.00 0.00 N ATOM 259 CA CYS A 19 2.211 3.604 -0.380 1.00 0.00 C ATOM 260 C CYS A 19 1.623 4.958 -0.781 1.00 0.00 C ATOM 261 O CYS A 19 2.087 5.601 -1.702 1.00 0.00 O ATOM 262 CB CYS A 19 3.330 3.786 0.642 1.00 0.00 C ATOM 263 SG CYS A 19 2.608 4.070 2.278 1.00 0.00 S ATOM 0 H CYS A 19 3.808 3.270 -1.761 1.00 0.00 H new ATOM 0 HA CYS A 19 1.386 3.011 0.016 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.967 2.902 0.662 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.962 4.628 0.360 1.00 0.00 H new ATOM 0 HG CYS A 19 2.592 5.345 2.530 1.00 0.00 H new ATOM 268 N ILE A 20 0.605 5.393 -0.091 1.00 0.00 N ATOM 269 CA ILE A 20 -0.022 6.703 -0.424 1.00 0.00 C ATOM 270 C ILE A 20 -0.823 7.219 0.778 1.00 0.00 C ATOM 271 O ILE A 20 -0.806 6.637 1.845 1.00 0.00 O ATOM 272 CB ILE A 20 -0.956 6.416 -1.600 1.00 0.00 C ATOM 273 CG1 ILE A 20 -1.745 5.130 -1.324 1.00 0.00 C ATOM 274 CG2 ILE A 20 -0.149 6.287 -2.895 1.00 0.00 C ATOM 275 CD1 ILE A 20 -0.920 3.877 -1.662 1.00 0.00 C ATOM 0 H ILE A 20 0.179 4.896 0.691 1.00 0.00 H new ATOM 0 HA ILE A 20 0.719 7.463 -0.672 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.657 7.242 -1.716 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.039 5.101 -0.275 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.663 5.132 -1.912 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.824 6.083 -3.726 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.387 7.217 -3.084 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.565 5.469 -2.799 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.511 2.985 -1.454 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.648 3.894 -2.717 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.015 3.862 -1.055 1.00 0.00 H new ATOM 287 N TYR A 21 -1.526 8.307 0.612 1.00 0.00 N ATOM 288 CA TYR A 21 -2.327 8.860 1.744 1.00 0.00 C ATOM 289 C TYR A 21 -3.739 9.215 1.266 1.00 0.00 C ATOM 290 O TYR A 21 -3.914 9.891 0.271 1.00 0.00 O ATOM 291 CB TYR A 21 -1.569 10.115 2.176 1.00 0.00 C ATOM 292 CG TYR A 21 -2.427 10.935 3.109 1.00 0.00 C ATOM 293 CD1 TYR A 21 -3.379 11.818 2.589 1.00 0.00 C ATOM 294 CD2 TYR A 21 -2.265 10.814 4.495 1.00 0.00 C ATOM 295 CE1 TYR A 21 -4.170 12.583 3.457 1.00 0.00 C ATOM 296 CE2 TYR A 21 -3.056 11.578 5.361 1.00 0.00 C ATOM 297 CZ TYR A 21 -4.009 12.463 4.842 1.00 0.00 C ATOM 298 OH TYR A 21 -4.787 13.217 5.696 1.00 0.00 O ATOM 0 H TYR A 21 -1.581 8.837 -0.258 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.442 8.150 2.563 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.639 9.837 2.672 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.299 10.707 1.301 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.504 11.910 1.520 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.530 10.131 4.895 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.905 13.266 3.057 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.931 11.485 6.430 1.00 0.00 H new ATOM 0 HH TYR A 21 -4.548 13.011 6.624 1.00 0.00 H new ATOM 308 N LEU A 22 -4.748 8.760 1.960 1.00 0.00 N ATOM 309 CA LEU A 22 -6.145 9.074 1.530 1.00 0.00 C ATOM 310 C LEU A 22 -6.612 10.404 2.129 1.00 0.00 C ATOM 311 O LEU A 22 -6.477 10.645 3.313 1.00 0.00 O ATOM 312 CB LEU A 22 -6.995 7.920 2.062 1.00 0.00 C ATOM 313 CG LEU A 22 -7.432 7.022 0.902 1.00 0.00 C ATOM 314 CD1 LEU A 22 -8.529 7.722 0.098 1.00 0.00 C ATOM 315 CD2 LEU A 22 -6.238 6.734 -0.013 1.00 0.00 C ATOM 0 H LEU A 22 -4.668 8.188 2.801 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.223 9.176 0.448 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.425 7.340 2.788 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.870 8.310 2.582 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.814 6.083 1.303 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.840 7.082 -0.728 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.384 7.920 0.745 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -8.146 8.663 -0.297 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.556 6.094 -0.836 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.850 7.672 -0.411 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.457 6.231 0.556 1.00 0.00 H new ATOM 327 N VAL A 23 -7.165 11.270 1.319 1.00 0.00 N ATOM 328 CA VAL A 23 -7.645 12.584 1.841 1.00 0.00 C ATOM 329 C VAL A 23 -9.110 12.488 2.277 1.00 0.00 C ATOM 330 O VAL A 23 -9.554 13.215 3.143 1.00 0.00 O ATOM 331 CB VAL A 23 -7.496 13.561 0.677 1.00 0.00 C ATOM 332 CG1 VAL A 23 -8.536 13.243 -0.397 1.00 0.00 C ATOM 333 CG2 VAL A 23 -7.709 14.986 1.192 1.00 0.00 C ATOM 0 H VAL A 23 -7.305 11.124 0.319 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.077 12.904 2.715 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.499 13.470 0.246 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.428 13.942 -1.227 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.387 12.225 -0.758 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.536 13.335 0.026 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -7.604 15.691 0.367 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.708 15.073 1.619 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.966 15.211 1.958 1.00 0.00 H new ATOM 343 N ASP A 24 -9.862 11.591 1.698 1.00 0.00 N ATOM 344 CA ASP A 24 -11.291 11.453 2.105 1.00 0.00 C ATOM 345 C ASP A 24 -11.359 10.680 3.422 1.00 0.00 C ATOM 346 O ASP A 24 -12.360 10.672 4.109 1.00 0.00 O ATOM 347 CB ASP A 24 -11.957 10.663 0.978 1.00 0.00 C ATOM 348 CG ASP A 24 -13.477 10.721 1.143 1.00 0.00 C ATOM 349 OD1 ASP A 24 -14.063 11.700 0.713 1.00 0.00 O ATOM 350 OD2 ASP A 24 -14.029 9.784 1.699 1.00 0.00 O ATOM 0 H ASP A 24 -9.552 10.952 0.966 1.00 0.00 H new ATOM 0 HA ASP A 24 -11.784 12.413 2.258 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -11.670 11.076 0.011 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -11.618 9.627 0.996 1.00 0.00 H new ATOM 355 N MET A 25 -10.276 10.051 3.779 1.00 0.00 N ATOM 356 CA MET A 25 -10.217 9.288 5.051 1.00 0.00 C ATOM 357 C MET A 25 -8.786 9.358 5.579 1.00 0.00 C ATOM 358 O MET A 25 -8.075 8.378 5.594 1.00 0.00 O ATOM 359 CB MET A 25 -10.595 7.852 4.682 1.00 0.00 C ATOM 360 CG MET A 25 -12.059 7.600 5.050 1.00 0.00 C ATOM 361 SD MET A 25 -12.859 6.660 3.726 1.00 0.00 S ATOM 362 CE MET A 25 -14.494 7.423 3.864 1.00 0.00 C ATOM 0 H MET A 25 -9.415 10.034 3.232 1.00 0.00 H new ATOM 0 HA MET A 25 -10.883 9.676 5.822 1.00 0.00 H new ATOM 0 HB2 MET A 25 -10.443 7.687 3.615 1.00 0.00 H new ATOM 0 HB3 MET A 25 -9.950 7.148 5.208 1.00 0.00 H new ATOM 0 HG2 MET A 25 -12.120 7.050 5.989 1.00 0.00 H new ATOM 0 HG3 MET A 25 -12.576 8.548 5.201 1.00 0.00 H new ATOM 0 HE1 MET A 25 -15.110 7.118 3.018 1.00 0.00 H new ATOM 0 HE2 MET A 25 -14.968 7.103 4.792 1.00 0.00 H new ATOM 0 HE3 MET A 25 -14.390 8.508 3.865 1.00 0.00 H new ATOM 372 N SER A 26 -8.365 10.533 5.975 1.00 0.00 N ATOM 373 CA SER A 26 -6.971 10.736 6.480 1.00 0.00 C ATOM 374 C SER A 26 -6.415 9.476 7.149 1.00 0.00 C ATOM 375 O SER A 26 -6.517 9.293 8.346 1.00 0.00 O ATOM 376 CB SER A 26 -7.085 11.876 7.490 1.00 0.00 C ATOM 377 OG SER A 26 -8.032 11.523 8.491 1.00 0.00 O ATOM 0 H SER A 26 -8.939 11.376 5.970 1.00 0.00 H new ATOM 0 HA SER A 26 -6.283 10.963 5.666 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.114 12.073 7.945 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.394 12.793 6.988 1.00 0.00 H new ATOM 0 HG SER A 26 -7.794 10.653 8.874 1.00 0.00 H new ATOM 383 N GLN A 27 -5.816 8.613 6.374 1.00 0.00 N ATOM 384 CA GLN A 27 -5.237 7.371 6.931 1.00 0.00 C ATOM 385 C GLN A 27 -4.167 6.827 5.984 1.00 0.00 C ATOM 386 O GLN A 27 -4.069 7.234 4.838 1.00 0.00 O ATOM 387 CB GLN A 27 -6.404 6.397 7.039 1.00 0.00 C ATOM 388 CG GLN A 27 -6.409 5.819 8.443 1.00 0.00 C ATOM 389 CD GLN A 27 -7.456 4.708 8.545 1.00 0.00 C ATOM 390 OE1 GLN A 27 -8.367 4.789 9.347 1.00 0.00 O ATOM 391 NE2 GLN A 27 -7.367 3.669 7.763 1.00 0.00 N ATOM 0 H GLN A 27 -5.705 8.723 5.366 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.759 7.533 7.897 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.345 6.907 6.834 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.305 5.601 6.300 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.423 5.425 8.687 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.627 6.603 9.168 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.603 3.601 7.090 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.061 2.924 7.824 1.00 0.00 H new ATOM 400 N ASN A 28 -3.364 5.915 6.453 1.00 0.00 N ATOM 401 CA ASN A 28 -2.295 5.346 5.586 1.00 0.00 C ATOM 402 C ASN A 28 -2.889 4.346 4.592 1.00 0.00 C ATOM 403 O ASN A 28 -3.371 3.295 4.966 1.00 0.00 O ATOM 404 CB ASN A 28 -1.335 4.643 6.546 1.00 0.00 C ATOM 405 CG ASN A 28 0.034 5.324 6.490 1.00 0.00 C ATOM 406 OD1 ASN A 28 0.205 6.413 7.001 1.00 0.00 O ATOM 407 ND2 ASN A 28 1.023 4.725 5.885 1.00 0.00 N ATOM 0 H ASN A 28 -3.401 5.538 7.400 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.793 6.114 4.998 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.729 4.678 7.562 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.241 3.591 6.277 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.939 5.171 5.841 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.880 3.811 5.456 1.00 0.00 H new ATOM 414 N TYR A 29 -2.851 4.664 3.329 1.00 0.00 N ATOM 415 CA TYR A 29 -3.404 3.734 2.304 1.00 0.00 C ATOM 416 C TYR A 29 -2.258 2.980 1.626 1.00 0.00 C ATOM 417 O TYR A 29 -1.404 3.573 1.000 1.00 0.00 O ATOM 418 CB TYR A 29 -4.127 4.641 1.312 1.00 0.00 C ATOM 419 CG TYR A 29 -4.773 3.812 0.227 1.00 0.00 C ATOM 420 CD1 TYR A 29 -3.984 3.108 -0.691 1.00 0.00 C ATOM 421 CD2 TYR A 29 -6.168 3.758 0.133 1.00 0.00 C ATOM 422 CE1 TYR A 29 -4.590 2.350 -1.699 1.00 0.00 C ATOM 423 CE2 TYR A 29 -6.775 3.003 -0.876 1.00 0.00 C ATOM 424 CZ TYR A 29 -5.985 2.298 -1.792 1.00 0.00 C ATOM 425 OH TYR A 29 -6.584 1.552 -2.788 1.00 0.00 O ATOM 0 H TYR A 29 -2.460 5.531 2.960 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.073 2.983 2.724 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.884 5.230 1.830 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.422 5.346 0.871 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.907 3.150 -0.621 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -6.777 4.300 0.841 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.981 1.805 -2.405 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -7.852 2.964 -0.948 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.558 1.623 -2.709 1.00 0.00 H new ATOM 435 N CYS A 30 -2.218 1.683 1.759 1.00 0.00 N ATOM 436 CA CYS A 30 -1.108 0.910 1.130 1.00 0.00 C ATOM 437 C CYS A 30 -1.649 -0.063 0.078 1.00 0.00 C ATOM 438 O CYS A 30 -2.326 -1.022 0.394 1.00 0.00 O ATOM 439 CB CYS A 30 -0.462 0.142 2.283 1.00 0.00 C ATOM 440 SG CYS A 30 0.837 1.158 3.029 1.00 0.00 S ATOM 0 H CYS A 30 -2.901 1.127 2.273 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.400 1.560 0.617 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.213 -0.114 3.030 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.042 -0.796 1.920 1.00 0.00 H new ATOM 0 HG CYS A 30 1.796 0.391 3.456 1.00 0.00 H new ATOM 445 N ARG A 31 -1.343 0.170 -1.170 1.00 0.00 N ATOM 446 CA ARG A 31 -1.824 -0.748 -2.242 1.00 0.00 C ATOM 447 C ARG A 31 -0.832 -1.901 -2.415 1.00 0.00 C ATOM 448 O ARG A 31 0.273 -1.715 -2.886 1.00 0.00 O ATOM 449 CB ARG A 31 -1.881 0.107 -3.511 1.00 0.00 C ATOM 450 CG ARG A 31 -1.968 -0.803 -4.738 1.00 0.00 C ATOM 451 CD ARG A 31 -3.313 -1.532 -4.739 1.00 0.00 C ATOM 452 NE ARG A 31 -4.282 -0.550 -5.301 1.00 0.00 N ATOM 453 CZ ARG A 31 -4.658 -0.644 -6.547 1.00 0.00 C ATOM 454 NH1 ARG A 31 -5.191 -1.751 -6.986 1.00 0.00 N ATOM 455 NH2 ARG A 31 -4.500 0.369 -7.355 1.00 0.00 N ATOM 0 H ARG A 31 -0.780 0.957 -1.493 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.795 -1.186 -2.010 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.745 0.771 -3.476 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -0.995 0.739 -3.576 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.861 -0.214 -5.649 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.151 -1.525 -4.727 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.271 -2.437 -5.345 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.598 -1.836 -3.732 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.652 0.196 -4.712 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -5.314 -2.543 -6.355 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -5.485 -1.824 -7.960 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -4.083 1.234 -7.012 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -4.794 0.295 -8.329 1.00 0.00 H new ATOM 469 N CYS A 32 -1.212 -3.090 -2.032 1.00 0.00 N ATOM 470 CA CYS A 32 -0.282 -4.250 -2.169 1.00 0.00 C ATOM 471 C CYS A 32 -0.276 -4.761 -3.612 1.00 0.00 C ATOM 472 O CYS A 32 -0.957 -4.236 -4.471 1.00 0.00 O ATOM 473 CB CYS A 32 -0.827 -5.322 -1.223 1.00 0.00 C ATOM 474 SG CYS A 32 -0.641 -4.767 0.489 1.00 0.00 S ATOM 0 H CYS A 32 -2.124 -3.309 -1.631 1.00 0.00 H new ATOM 0 HA CYS A 32 0.745 -3.979 -1.924 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.877 -5.515 -1.442 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.292 -6.260 -1.373 1.00 0.00 H new ATOM 0 HG CYS A 32 0.534 -5.106 0.930 1.00 0.00 H new ATOM 479 N GLU A 33 0.492 -5.780 -3.885 1.00 0.00 N ATOM 480 CA GLU A 33 0.548 -6.324 -5.270 1.00 0.00 C ATOM 481 C GLU A 33 -0.621 -7.280 -5.512 1.00 0.00 C ATOM 482 O GLU A 33 -0.723 -8.321 -4.892 1.00 0.00 O ATOM 483 CB GLU A 33 1.880 -7.071 -5.346 1.00 0.00 C ATOM 484 CG GLU A 33 1.877 -8.004 -6.558 1.00 0.00 C ATOM 485 CD GLU A 33 3.267 -8.615 -6.739 1.00 0.00 C ATOM 486 OE1 GLU A 33 4.080 -8.465 -5.842 1.00 0.00 O ATOM 487 OE2 GLU A 33 3.496 -9.223 -7.772 1.00 0.00 O ATOM 0 H GLU A 33 1.084 -6.260 -3.207 1.00 0.00 H new ATOM 0 HA GLU A 33 0.476 -5.541 -6.025 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.703 -6.360 -5.423 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.039 -7.645 -4.433 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.137 -8.793 -6.421 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.592 -7.452 -7.454 1.00 0.00 H new ATOM 494 N VAL A 34 -1.499 -6.940 -6.414 1.00 0.00 N ATOM 495 CA VAL A 34 -2.656 -7.835 -6.698 1.00 0.00 C ATOM 496 C VAL A 34 -2.152 -9.250 -6.985 1.00 0.00 C ATOM 497 O VAL A 34 -1.606 -9.524 -8.035 1.00 0.00 O ATOM 498 CB VAL A 34 -3.329 -7.240 -7.936 1.00 0.00 C ATOM 499 CG1 VAL A 34 -4.579 -8.053 -8.277 1.00 0.00 C ATOM 500 CG2 VAL A 34 -3.727 -5.790 -7.653 1.00 0.00 C ATOM 0 H VAL A 34 -1.466 -6.083 -6.966 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.349 -7.902 -5.859 1.00 0.00 H new ATOM 0 HB VAL A 34 -2.635 -7.270 -8.776 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -5.059 -7.629 -9.159 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -4.297 -9.087 -8.478 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.273 -8.023 -7.437 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -4.207 -5.366 -8.535 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.421 -5.761 -6.813 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.837 -5.209 -7.409 1.00 0.00 H new ATOM 510 N GLY A 35 -2.327 -10.151 -6.059 1.00 0.00 N ATOM 511 CA GLY A 35 -1.853 -11.545 -6.279 1.00 0.00 C ATOM 512 C GLY A 35 -1.228 -12.091 -4.992 1.00 0.00 C ATOM 513 O GLY A 35 -0.853 -13.243 -4.917 1.00 0.00 O ATOM 0 H GLY A 35 -2.778 -9.982 -5.160 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.686 -12.178 -6.586 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.121 -11.567 -7.087 1.00 0.00 H new ATOM 517 N TYR A 36 -1.114 -11.278 -3.975 1.00 0.00 N ATOM 518 CA TYR A 36 -0.517 -11.765 -2.699 1.00 0.00 C ATOM 519 C TYR A 36 -1.563 -12.563 -1.915 1.00 0.00 C ATOM 520 O TYR A 36 -2.743 -12.487 -2.194 1.00 0.00 O ATOM 521 CB TYR A 36 -0.109 -10.497 -1.939 1.00 0.00 C ATOM 522 CG TYR A 36 1.397 -10.446 -1.845 1.00 0.00 C ATOM 523 CD1 TYR A 36 2.156 -9.996 -2.936 1.00 0.00 C ATOM 524 CD2 TYR A 36 2.040 -10.875 -0.675 1.00 0.00 C ATOM 525 CE1 TYR A 36 3.552 -9.974 -2.856 1.00 0.00 C ATOM 526 CE2 TYR A 36 3.437 -10.858 -0.605 1.00 0.00 C ATOM 527 CZ TYR A 36 4.190 -10.408 -1.692 1.00 0.00 C ATOM 528 OH TYR A 36 5.566 -10.404 -1.618 1.00 0.00 O ATOM 0 H TYR A 36 -1.408 -10.301 -3.973 1.00 0.00 H new ATOM 0 HA TYR A 36 0.336 -12.425 -2.857 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.485 -9.612 -2.453 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.549 -10.497 -0.942 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.662 -9.666 -3.838 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.459 -11.217 0.169 1.00 0.00 H new ATOM 0 HE1 TYR A 36 4.136 -9.622 -3.693 1.00 0.00 H new ATOM 0 HE2 TYR A 36 3.935 -11.194 0.293 1.00 0.00 H new ATOM 0 HH TYR A 36 5.879 -11.277 -1.301 1.00 0.00 H new ATOM 538 N THR A 37 -1.153 -13.332 -0.940 1.00 0.00 N ATOM 539 CA THR A 37 -2.164 -14.122 -0.166 1.00 0.00 C ATOM 540 C THR A 37 -2.522 -13.392 1.126 1.00 0.00 C ATOM 541 O THR A 37 -2.914 -13.991 2.108 1.00 0.00 O ATOM 542 CB THR A 37 -1.532 -15.490 0.138 1.00 0.00 C ATOM 543 OG1 THR A 37 -2.137 -16.035 1.302 1.00 0.00 O ATOM 544 CG2 THR A 37 -0.027 -15.353 0.370 1.00 0.00 C ATOM 0 H THR A 37 -0.183 -13.448 -0.648 1.00 0.00 H new ATOM 0 HA THR A 37 -3.084 -14.247 -0.736 1.00 0.00 H new ATOM 0 HB THR A 37 -1.695 -16.148 -0.716 1.00 0.00 H new ATOM 0 HG1 THR A 37 -1.829 -15.543 2.092 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.399 -16.333 0.583 1.00 0.00 H new ATOM 0 HG22 THR A 37 0.443 -14.940 -0.523 1.00 0.00 H new ATOM 0 HG23 THR A 37 0.152 -14.688 1.215 1.00 0.00 H new ATOM 552 N GLY A 38 -2.400 -12.097 1.127 1.00 0.00 N ATOM 553 CA GLY A 38 -2.739 -11.314 2.344 1.00 0.00 C ATOM 554 C GLY A 38 -2.988 -9.860 1.945 1.00 0.00 C ATOM 555 O GLY A 38 -2.461 -9.380 0.962 1.00 0.00 O ATOM 0 H GLY A 38 -2.078 -11.544 0.333 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -3.625 -11.730 2.825 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -1.926 -11.372 3.068 1.00 0.00 H new ATOM 559 N VAL A 39 -3.786 -9.154 2.696 1.00 0.00 N ATOM 560 CA VAL A 39 -4.065 -7.730 2.353 1.00 0.00 C ATOM 561 C VAL A 39 -2.961 -6.832 2.914 1.00 0.00 C ATOM 562 O VAL A 39 -3.223 -5.791 3.484 1.00 0.00 O ATOM 563 CB VAL A 39 -5.404 -7.421 3.019 1.00 0.00 C ATOM 564 CG1 VAL A 39 -5.215 -7.341 4.535 1.00 0.00 C ATOM 565 CG2 VAL A 39 -5.932 -6.081 2.502 1.00 0.00 C ATOM 0 H VAL A 39 -4.257 -9.500 3.532 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.098 -7.558 1.277 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.117 -8.211 2.783 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.171 -7.120 5.010 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.837 -8.294 4.905 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.502 -6.551 4.772 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -6.888 -5.859 2.977 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -5.218 -5.293 2.739 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -6.067 -6.136 1.422 1.00 0.00 H new ATOM 575 N ARG A 40 -1.727 -7.232 2.765 1.00 0.00 N ATOM 576 CA ARG A 40 -0.606 -6.408 3.298 1.00 0.00 C ATOM 577 C ARG A 40 0.712 -6.782 2.608 1.00 0.00 C ATOM 578 O ARG A 40 1.783 -6.511 3.112 1.00 0.00 O ATOM 579 CB ARG A 40 -0.551 -6.759 4.781 1.00 0.00 C ATOM 580 CG ARG A 40 0.368 -5.782 5.503 1.00 0.00 C ATOM 581 CD ARG A 40 1.307 -6.565 6.415 1.00 0.00 C ATOM 582 NE ARG A 40 2.207 -7.310 5.492 1.00 0.00 N ATOM 583 CZ ARG A 40 3.494 -7.304 5.712 1.00 0.00 C ATOM 584 NH1 ARG A 40 3.964 -7.773 6.836 1.00 0.00 N ATOM 585 NH2 ARG A 40 4.309 -6.819 4.816 1.00 0.00 N ATOM 0 H ARG A 40 -1.447 -8.094 2.297 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.754 -5.342 3.127 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.551 -6.719 5.212 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.188 -7.779 4.911 1.00 0.00 H new ATOM 0 HG2 ARG A 40 0.942 -5.201 4.781 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -0.220 -5.074 6.087 1.00 0.00 H new ATOM 0 HD2 ARG A 40 1.873 -5.898 7.065 1.00 0.00 H new ATOM 0 HD3 ARG A 40 0.753 -7.246 7.061 1.00 0.00 H new ATOM 0 HE ARG A 40 1.822 -7.820 4.696 1.00 0.00 H new ATOM 0 HH11 ARG A 40 3.326 -8.143 7.541 1.00 0.00 H new ATOM 0 HH12 ARG A 40 4.969 -7.769 7.010 1.00 0.00 H new ATOM 0 HH21 ARG A 40 3.941 -6.444 3.942 1.00 0.00 H new ATOM 0 HH22 ARG A 40 5.314 -6.815 4.990 1.00 0.00 H new ATOM 599 N CYS A 41 0.633 -7.394 1.454 1.00 0.00 N ATOM 600 CA CYS A 41 1.865 -7.798 0.703 1.00 0.00 C ATOM 601 C CYS A 41 3.007 -8.192 1.651 1.00 0.00 C ATOM 602 O CYS A 41 3.779 -7.366 2.094 1.00 0.00 O ATOM 603 CB CYS A 41 2.256 -6.586 -0.155 1.00 0.00 C ATOM 604 SG CYS A 41 2.312 -5.078 0.844 1.00 0.00 S ATOM 0 H CYS A 41 -0.244 -7.635 0.992 1.00 0.00 H new ATOM 0 HA CYS A 41 1.672 -8.678 0.089 1.00 0.00 H new ATOM 0 HB2 CYS A 41 3.229 -6.759 -0.614 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.538 -6.463 -0.966 1.00 0.00 H new ATOM 0 HG CYS A 41 1.490 -4.200 0.350 1.00 0.00 H new ATOM 609 N GLU A 42 3.121 -9.463 1.945 1.00 0.00 N ATOM 610 CA GLU A 42 4.214 -9.949 2.845 1.00 0.00 C ATOM 611 C GLU A 42 4.579 -11.384 2.480 1.00 0.00 C ATOM 612 O GLU A 42 5.735 -11.757 2.442 1.00 0.00 O ATOM 613 CB GLU A 42 3.634 -9.909 4.251 1.00 0.00 C ATOM 614 CG GLU A 42 4.769 -9.767 5.266 1.00 0.00 C ATOM 615 CD GLU A 42 5.806 -10.865 5.031 1.00 0.00 C ATOM 616 OE1 GLU A 42 5.427 -12.025 5.049 1.00 0.00 O ATOM 617 OE2 GLU A 42 6.963 -10.529 4.835 1.00 0.00 O ATOM 0 H GLU A 42 2.498 -10.192 1.597 1.00 0.00 H new ATOM 0 HA GLU A 42 5.114 -9.340 2.759 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.940 -9.074 4.346 1.00 0.00 H new ATOM 0 HB3 GLU A 42 3.067 -10.819 4.448 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.235 -8.786 5.171 1.00 0.00 H new ATOM 0 HG3 GLU A 42 4.375 -9.836 6.280 1.00 0.00 H new ATOM 624 N HIS A 43 3.593 -12.185 2.184 1.00 0.00 N ATOM 625 CA HIS A 43 3.868 -13.587 1.789 1.00 0.00 C ATOM 626 C HIS A 43 3.260 -13.836 0.406 1.00 0.00 C ATOM 627 O HIS A 43 2.054 -13.815 0.218 1.00 0.00 O ATOM 628 CB HIS A 43 3.236 -14.474 2.875 1.00 0.00 C ATOM 629 CG HIS A 43 1.784 -14.131 3.085 1.00 0.00 C ATOM 630 ND1 HIS A 43 1.150 -12.975 3.472 1.00 0.00 N flip ATOM 631 CD2 HIS A 43 0.780 -15.069 2.910 1.00 0.00 C flip ATOM 632 CE1 HIS A 43 -0.222 -13.190 3.531 1.00 0.00 C flip ATOM 633 NE2 HIS A 43 -0.391 -14.467 3.181 1.00 0.00 N flip ATOM 0 H HIS A 43 2.607 -11.924 2.200 1.00 0.00 H new ATOM 0 HA HIS A 43 4.933 -13.808 1.715 1.00 0.00 H new ATOM 0 HB2 HIS A 43 3.327 -15.522 2.590 1.00 0.00 H new ATOM 0 HB3 HIS A 43 3.780 -14.350 3.811 1.00 0.00 H new ATOM 0 HD1 HIS A 43 1.616 -12.093 3.684 1.00 0.00 H new ATOM 0 HD2 HIS A 43 0.914 -16.098 2.610 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -0.987 -12.477 3.802 1.00 0.00 H new ATOM 641 N PHE A 44 4.103 -14.039 -0.568 1.00 0.00 N ATOM 642 CA PHE A 44 3.621 -14.257 -1.960 1.00 0.00 C ATOM 643 C PHE A 44 3.122 -15.692 -2.125 1.00 0.00 C ATOM 644 O PHE A 44 3.887 -16.637 -2.133 1.00 0.00 O ATOM 645 CB PHE A 44 4.862 -13.989 -2.815 1.00 0.00 C ATOM 646 CG PHE A 44 4.489 -13.840 -4.276 1.00 0.00 C ATOM 647 CD1 PHE A 44 3.553 -12.877 -4.674 1.00 0.00 C ATOM 648 CD2 PHE A 44 5.096 -14.661 -5.234 1.00 0.00 C ATOM 649 CE1 PHE A 44 3.225 -12.735 -6.028 1.00 0.00 C ATOM 650 CE2 PHE A 44 4.767 -14.520 -6.588 1.00 0.00 C ATOM 651 CZ PHE A 44 3.832 -13.556 -6.984 1.00 0.00 C ATOM 0 H PHE A 44 5.117 -14.063 -0.457 1.00 0.00 H new ATOM 0 HA PHE A 44 2.784 -13.617 -2.238 1.00 0.00 H new ATOM 0 HB2 PHE A 44 5.359 -13.083 -2.468 1.00 0.00 H new ATOM 0 HB3 PHE A 44 5.573 -14.807 -2.698 1.00 0.00 H new ATOM 0 HD1 PHE A 44 3.084 -12.243 -3.936 1.00 0.00 H new ATOM 0 HD2 PHE A 44 5.818 -15.404 -4.929 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.504 -11.992 -6.334 1.00 0.00 H new ATOM 0 HE2 PHE A 44 5.234 -15.155 -7.326 1.00 0.00 H new ATOM 0 HZ PHE A 44 3.579 -13.446 -8.028 1.00 0.00 H new ATOM 661 N PHE A 45 1.834 -15.852 -2.244 1.00 0.00 N ATOM 662 CA PHE A 45 1.252 -17.214 -2.398 1.00 0.00 C ATOM 663 C PHE A 45 1.690 -17.823 -3.736 1.00 0.00 C ATOM 664 O PHE A 45 1.475 -18.988 -4.002 1.00 0.00 O ATOM 665 CB PHE A 45 -0.269 -16.980 -2.327 1.00 0.00 C ATOM 666 CG PHE A 45 -0.935 -17.267 -3.658 1.00 0.00 C ATOM 667 CD1 PHE A 45 -1.183 -18.589 -4.048 1.00 0.00 C ATOM 668 CD2 PHE A 45 -1.301 -16.209 -4.499 1.00 0.00 C ATOM 669 CE1 PHE A 45 -1.796 -18.852 -5.278 1.00 0.00 C ATOM 670 CE2 PHE A 45 -1.914 -16.472 -5.729 1.00 0.00 C ATOM 671 CZ PHE A 45 -2.162 -17.794 -6.119 1.00 0.00 C ATOM 0 H PHE A 45 1.154 -15.092 -2.241 1.00 0.00 H new ATOM 0 HA PHE A 45 1.580 -17.920 -1.635 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -0.701 -17.619 -1.557 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -0.467 -15.949 -2.034 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -0.901 -19.405 -3.400 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -1.110 -15.189 -4.198 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -1.987 -19.872 -5.579 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -2.196 -15.656 -6.377 1.00 0.00 H new ATOM 0 HZ PHE A 45 -2.635 -17.997 -7.068 1.00 0.00 H new ATOM 681 N LEU A 46 2.296 -17.034 -4.579 1.00 0.00 N ATOM 682 CA LEU A 46 2.744 -17.556 -5.901 1.00 0.00 C ATOM 683 C LEU A 46 4.259 -17.784 -5.894 1.00 0.00 C ATOM 684 O LEU A 46 4.744 -18.438 -6.802 1.00 0.00 O ATOM 685 CB LEU A 46 2.369 -16.460 -6.899 1.00 0.00 C ATOM 686 CG LEU A 46 0.860 -16.478 -7.139 1.00 0.00 C ATOM 687 CD1 LEU A 46 0.359 -15.044 -7.320 1.00 0.00 C ATOM 688 CD2 LEU A 46 0.553 -17.289 -8.400 1.00 0.00 C ATOM 689 OXT LEU A 46 4.906 -17.300 -4.981 1.00 0.00 O ATOM 0 H LEU A 46 2.501 -16.049 -4.410 1.00 0.00 H new ATOM 0 HA LEU A 46 2.283 -18.512 -6.150 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.675 -15.486 -6.517 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.899 -16.614 -7.839 1.00 0.00 H new ATOM 0 HG LEU A 46 0.360 -16.934 -6.285 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -0.717 -15.054 -7.491 1.00 0.00 H new ATOM 0 HD12 LEU A 46 0.578 -14.466 -6.422 1.00 0.00 H new ATOM 0 HD13 LEU A 46 0.859 -14.589 -8.175 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -0.523 -17.302 -8.571 1.00 0.00 H new ATOM 0 HD22 LEU A 46 1.051 -16.833 -9.256 1.00 0.00 H new ATOM 0 HD23 LEU A 46 0.912 -18.310 -8.272 1.00 0.00 H new