USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 273 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 8 THR OG1 : rot 75:sc= 0.415 USER MOD Set 1.2: A 9 ASN : amide:sc= -0.296 K(o=0.12,f=-4.7!) USER MOD Single : A 4 THR OG1 : rot 30:sc= 0.665 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -1.2 K(o=-1.2,f=-5.1!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS :FLIP no HE2:sc= -1.31 F(o=-4.4!,f=-1.3) USER MOD Single : A 18 LYS NZ :NH3+ -152:sc= -0.136 (180deg=-0.677) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 164:sc= 0 (180deg=-0.309) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 4 5.766 -3.176 -7.723 1.00 0.00 N ATOM 2 CA THR A 4 4.714 -2.206 -7.308 1.00 0.00 C ATOM 3 C THR A 4 5.371 -0.981 -6.661 1.00 0.00 C ATOM 4 O THR A 4 6.432 -0.550 -7.065 1.00 0.00 O ATOM 5 CB THR A 4 3.770 -2.877 -6.307 1.00 0.00 C ATOM 6 OG1 THR A 4 3.651 -4.257 -6.621 1.00 0.00 O ATOM 7 CG2 THR A 4 2.396 -2.212 -6.380 1.00 0.00 C ATOM 0 HA THR A 4 4.146 -1.888 -8.182 1.00 0.00 H new ATOM 0 HB THR A 4 4.170 -2.770 -5.299 1.00 0.00 H new ATOM 0 HG1 THR A 4 4.484 -4.572 -7.030 1.00 0.00 H new ATOM 0 HG21 THR A 4 1.723 -2.689 -5.668 1.00 0.00 H new ATOM 0 HG22 THR A 4 2.491 -1.154 -6.137 1.00 0.00 H new ATOM 0 HG23 THR A 4 1.993 -2.319 -7.387 1.00 0.00 H new ATOM 17 N ILE A 5 4.748 -0.417 -5.661 1.00 0.00 N ATOM 18 CA ILE A 5 5.332 0.774 -4.995 1.00 0.00 C ATOM 19 C ILE A 5 6.418 0.337 -4.012 1.00 0.00 C ATOM 20 O ILE A 5 6.508 -0.815 -3.638 1.00 0.00 O ATOM 21 CB ILE A 5 4.241 1.518 -4.236 1.00 0.00 C ATOM 22 CG1 ILE A 5 2.936 1.505 -5.038 1.00 0.00 C ATOM 23 CG2 ILE A 5 4.679 2.961 -4.010 1.00 0.00 C ATOM 24 CD1 ILE A 5 3.176 2.129 -6.413 1.00 0.00 C ATOM 0 H ILE A 5 3.857 -0.734 -5.278 1.00 0.00 H new ATOM 0 HA ILE A 5 5.767 1.428 -5.750 1.00 0.00 H new ATOM 0 HB ILE A 5 4.075 1.025 -3.278 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.575 0.482 -5.149 1.00 0.00 H new ATOM 0 HG13 ILE A 5 2.164 2.060 -4.505 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.900 3.497 -3.467 1.00 0.00 H new ATOM 0 HG22 ILE A 5 5.601 2.975 -3.429 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.849 3.445 -4.972 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.247 2.120 -6.984 1.00 0.00 H new ATOM 0 HD12 ILE A 5 3.517 3.157 -6.291 1.00 0.00 H new ATOM 0 HD13 ILE A 5 3.935 1.556 -6.945 1.00 0.00 H new ATOM 36 N SER A 6 7.233 1.258 -3.582 1.00 0.00 N ATOM 37 CA SER A 6 8.310 0.920 -2.609 1.00 0.00 C ATOM 38 C SER A 6 8.069 1.714 -1.325 1.00 0.00 C ATOM 39 O SER A 6 8.221 2.919 -1.294 1.00 0.00 O ATOM 40 CB SER A 6 9.671 1.292 -3.197 1.00 0.00 C ATOM 41 OG SER A 6 9.936 0.469 -4.325 1.00 0.00 O ATOM 0 H SER A 6 7.200 2.238 -3.864 1.00 0.00 H new ATOM 0 HA SER A 6 8.299 -0.149 -2.395 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.679 2.342 -3.489 1.00 0.00 H new ATOM 0 HB3 SER A 6 10.451 1.163 -2.447 1.00 0.00 H new ATOM 0 HG SER A 6 10.807 0.706 -4.706 1.00 0.00 H new ATOM 47 N CYS A 7 7.675 1.058 -0.269 1.00 0.00 N ATOM 48 CA CYS A 7 7.405 1.796 0.996 1.00 0.00 C ATOM 49 C CYS A 7 7.863 0.977 2.203 1.00 0.00 C ATOM 50 O CYS A 7 8.493 -0.053 2.076 1.00 0.00 O ATOM 51 CB CYS A 7 5.901 2.041 1.116 1.00 0.00 C ATOM 52 SG CYS A 7 5.026 0.464 0.956 1.00 0.00 S ATOM 0 H CYS A 7 7.529 0.049 -0.227 1.00 0.00 H new ATOM 0 HA CYS A 7 7.950 2.740 0.976 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.671 2.502 2.076 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.570 2.734 0.342 1.00 0.00 H new ATOM 57 N THR A 8 7.527 1.438 3.375 1.00 0.00 N ATOM 58 CA THR A 8 7.908 0.712 4.616 1.00 0.00 C ATOM 59 C THR A 8 6.767 0.847 5.627 1.00 0.00 C ATOM 60 O THR A 8 6.413 -0.091 6.313 1.00 0.00 O ATOM 61 CB THR A 8 9.185 1.322 5.198 1.00 0.00 C ATOM 62 OG1 THR A 8 8.876 2.567 5.809 1.00 0.00 O ATOM 63 CG2 THR A 8 10.205 1.539 4.079 1.00 0.00 C ATOM 0 H THR A 8 6.998 2.297 3.526 1.00 0.00 H new ATOM 0 HA THR A 8 8.088 -0.340 4.393 1.00 0.00 H new ATOM 0 HB THR A 8 9.605 0.646 5.942 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.422 2.409 6.663 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.114 1.974 4.495 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.441 0.583 3.611 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.788 2.215 3.333 1.00 0.00 H new ATOM 71 N ASN A 9 6.181 2.012 5.713 1.00 0.00 N ATOM 72 CA ASN A 9 5.054 2.219 6.665 1.00 0.00 C ATOM 73 C ASN A 9 3.733 1.897 5.957 1.00 0.00 C ATOM 74 O ASN A 9 3.647 1.919 4.745 1.00 0.00 O ATOM 75 CB ASN A 9 5.043 3.676 7.132 1.00 0.00 C ATOM 76 CG ASN A 9 6.337 3.979 7.888 1.00 0.00 C ATOM 77 OD1 ASN A 9 7.413 3.636 7.438 1.00 0.00 O ATOM 78 ND2 ASN A 9 6.280 4.613 9.026 1.00 0.00 N ATOM 0 H ASN A 9 6.437 2.831 5.162 1.00 0.00 H new ATOM 0 HA ASN A 9 5.176 1.565 7.528 1.00 0.00 H new ATOM 0 HB2 ASN A 9 4.945 4.343 6.275 1.00 0.00 H new ATOM 0 HB3 ASN A 9 4.182 3.856 7.776 1.00 0.00 H new ATOM 0 HD21 ASN A 9 7.138 4.821 9.538 1.00 0.00 H new ATOM 0 HD22 ASN A 9 5.378 4.901 9.405 1.00 0.00 H new ATOM 85 N GLU A 10 2.706 1.592 6.701 1.00 0.00 N ATOM 86 CA GLU A 10 1.397 1.257 6.070 1.00 0.00 C ATOM 87 C GLU A 10 0.796 2.493 5.391 1.00 0.00 C ATOM 88 O GLU A 10 0.276 2.418 4.296 1.00 0.00 O ATOM 89 CB GLU A 10 0.430 0.748 7.141 1.00 0.00 C ATOM 90 CG GLU A 10 0.970 -0.551 7.742 1.00 0.00 C ATOM 91 CD GLU A 10 -0.195 -1.400 8.254 1.00 0.00 C ATOM 92 OE1 GLU A 10 -0.571 -1.226 9.402 1.00 0.00 O ATOM 93 OE2 GLU A 10 -0.692 -2.211 7.490 1.00 0.00 O ATOM 0 H GLU A 10 2.716 1.560 7.720 1.00 0.00 H new ATOM 0 HA GLU A 10 1.559 0.485 5.318 1.00 0.00 H new ATOM 0 HB2 GLU A 10 0.308 1.499 7.922 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.555 0.578 6.705 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.535 -1.104 6.991 1.00 0.00 H new ATOM 0 HG3 GLU A 10 1.658 -0.328 8.558 1.00 0.00 H new ATOM 100 N LYS A 11 0.848 3.627 6.035 1.00 0.00 N ATOM 101 CA LYS A 11 0.262 4.857 5.426 1.00 0.00 C ATOM 102 C LYS A 11 1.053 5.259 4.176 1.00 0.00 C ATOM 103 O LYS A 11 0.670 6.161 3.456 1.00 0.00 O ATOM 104 CB LYS A 11 0.308 6.000 6.442 1.00 0.00 C ATOM 105 CG LYS A 11 -0.573 7.154 5.960 1.00 0.00 C ATOM 106 CD LYS A 11 0.257 8.436 5.886 1.00 0.00 C ATOM 107 CE LYS A 11 -0.198 9.403 6.979 1.00 0.00 C ATOM 108 NZ LYS A 11 0.366 10.756 6.711 1.00 0.00 N ATOM 0 H LYS A 11 1.270 3.756 6.955 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.771 4.653 5.144 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.036 5.649 7.415 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.334 6.343 6.572 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.990 6.922 4.980 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.414 7.292 6.640 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.315 8.204 6.008 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.143 8.899 4.906 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.287 9.450 7.008 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.131 9.047 7.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.057 11.414 7.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.405 10.704 6.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.031 11.095 5.787 1.00 0.00 H new ATOM 122 N GLN A 12 2.152 4.607 3.911 1.00 0.00 N ATOM 123 CA GLN A 12 2.959 4.969 2.710 1.00 0.00 C ATOM 124 C GLN A 12 2.196 4.606 1.430 1.00 0.00 C ATOM 125 O GLN A 12 2.631 4.901 0.335 1.00 0.00 O ATOM 126 CB GLN A 12 4.290 4.217 2.745 1.00 0.00 C ATOM 127 CG GLN A 12 5.267 4.950 3.668 1.00 0.00 C ATOM 128 CD GLN A 12 5.832 6.176 2.948 1.00 0.00 C ATOM 129 OE1 GLN A 12 5.089 7.028 2.502 1.00 0.00 O ATOM 130 NE2 GLN A 12 7.123 6.304 2.814 1.00 0.00 N ATOM 0 H GLN A 12 2.526 3.841 4.472 1.00 0.00 H new ATOM 0 HA GLN A 12 3.145 6.043 2.717 1.00 0.00 H new ATOM 0 HB2 GLN A 12 4.135 3.198 3.098 1.00 0.00 H new ATOM 0 HB3 GLN A 12 4.706 4.146 1.740 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.759 5.255 4.583 1.00 0.00 H new ATOM 0 HG3 GLN A 12 6.077 4.282 3.961 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.748 5.590 3.188 1.00 0.00 H new ATOM 0 HE22 GLN A 12 7.508 7.118 2.335 1.00 0.00 H new ATOM 139 N CYS A 13 1.060 3.972 1.554 1.00 0.00 N ATOM 140 CA CYS A 13 0.277 3.598 0.341 1.00 0.00 C ATOM 141 C CYS A 13 -1.212 3.845 0.602 1.00 0.00 C ATOM 142 O CYS A 13 -2.067 3.179 0.055 1.00 0.00 O ATOM 143 CB CYS A 13 0.499 2.117 0.028 1.00 0.00 C ATOM 144 SG CYS A 13 1.392 1.958 -1.538 1.00 0.00 S ATOM 0 H CYS A 13 0.641 3.697 2.443 1.00 0.00 H new ATOM 0 HA CYS A 13 0.605 4.202 -0.505 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.065 1.646 0.831 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.459 1.600 -0.033 1.00 0.00 H new ATOM 149 N TYR A 14 -1.527 4.799 1.438 1.00 0.00 N ATOM 150 CA TYR A 14 -2.959 5.091 1.742 1.00 0.00 C ATOM 151 C TYR A 14 -3.641 5.783 0.553 1.00 0.00 C ATOM 152 O TYR A 14 -4.715 5.384 0.146 1.00 0.00 O ATOM 153 CB TYR A 14 -3.044 5.999 2.971 1.00 0.00 C ATOM 154 CG TYR A 14 -3.398 5.173 4.184 1.00 0.00 C ATOM 155 CD1 TYR A 14 -2.919 3.863 4.304 1.00 0.00 C ATOM 156 CD2 TYR A 14 -4.211 5.716 5.186 1.00 0.00 C ATOM 157 CE1 TYR A 14 -3.251 3.096 5.427 1.00 0.00 C ATOM 158 CE2 TYR A 14 -4.543 4.949 6.310 1.00 0.00 C ATOM 159 CZ TYR A 14 -4.063 3.640 6.430 1.00 0.00 C ATOM 160 OH TYR A 14 -4.391 2.884 7.537 1.00 0.00 O ATOM 0 H TYR A 14 -0.853 5.390 1.925 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.470 4.148 1.936 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.092 6.506 3.128 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.795 6.773 2.813 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.293 3.444 3.530 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.582 6.726 5.092 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.881 2.086 5.520 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -5.169 5.368 7.084 1.00 0.00 H new ATOM 0 HH TYR A 14 -4.960 3.411 8.136 1.00 0.00 H new ATOM 170 N PRO A 15 -3.012 6.811 0.040 1.00 0.00 N ATOM 171 CA PRO A 15 -3.558 7.586 -1.090 1.00 0.00 C ATOM 172 C PRO A 15 -3.376 6.832 -2.409 1.00 0.00 C ATOM 173 O PRO A 15 -4.232 6.855 -3.269 1.00 0.00 O ATOM 174 CB PRO A 15 -2.731 8.875 -1.075 1.00 0.00 C ATOM 175 CG PRO A 15 -1.419 8.539 -0.330 1.00 0.00 C ATOM 176 CD PRO A 15 -1.704 7.294 0.528 1.00 0.00 C ATOM 0 HA PRO A 15 -4.629 7.770 -1.000 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.526 9.217 -2.089 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -3.270 9.677 -0.571 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.612 8.346 -1.036 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.103 9.375 0.294 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -0.928 6.538 0.404 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -1.741 7.541 1.589 1.00 0.00 H new ATOM 184 N HIS A 16 -2.270 6.165 -2.577 1.00 0.00 N ATOM 185 CA HIS A 16 -2.042 5.412 -3.841 1.00 0.00 C ATOM 186 C HIS A 16 -3.035 4.239 -3.909 1.00 0.00 C ATOM 187 O HIS A 16 -3.569 3.924 -4.954 1.00 0.00 O ATOM 188 CB HIS A 16 -0.581 4.914 -3.869 1.00 0.00 C ATOM 189 CG HIS A 16 -0.497 3.491 -4.361 1.00 0.00 C ATOM 190 ND1 HIS A 16 -0.672 2.294 -3.719 1.00 0.00 N flip ATOM 191 CD2 HIS A 16 -0.197 3.177 -5.677 1.00 0.00 C flip ATOM 192 CE1 HIS A 16 -0.487 1.247 -4.618 1.00 0.00 C flip ATOM 193 NE2 HIS A 16 -0.202 1.836 -5.784 1.00 0.00 N flip ATOM 0 H HIS A 16 -1.514 6.108 -1.895 1.00 0.00 H new ATOM 0 HA HIS A 16 -2.205 6.051 -4.709 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.013 5.560 -4.515 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.152 4.981 -2.869 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -0.903 2.186 -2.731 1.00 0.00 H new ATOM 0 HD2 HIS A 16 0.004 3.880 -6.472 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -0.558 0.188 -4.417 1.00 0.00 H new ATOM 201 N CYS A 17 -3.282 3.593 -2.801 1.00 0.00 N ATOM 202 CA CYS A 17 -4.233 2.444 -2.800 1.00 0.00 C ATOM 203 C CYS A 17 -5.658 2.947 -3.047 1.00 0.00 C ATOM 204 O CYS A 17 -6.433 2.323 -3.745 1.00 0.00 O ATOM 205 CB CYS A 17 -4.178 1.739 -1.442 1.00 0.00 C ATOM 206 SG CYS A 17 -2.937 0.421 -1.487 1.00 0.00 S ATOM 0 H CYS A 17 -2.866 3.812 -1.896 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.953 1.748 -3.591 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.932 2.456 -0.659 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.155 1.323 -1.198 1.00 0.00 H new ATOM 211 N LYS A 18 -6.016 4.064 -2.475 1.00 0.00 N ATOM 212 CA LYS A 18 -7.396 4.594 -2.675 1.00 0.00 C ATOM 213 C LYS A 18 -7.596 4.982 -4.141 1.00 0.00 C ATOM 214 O LYS A 18 -8.510 4.523 -4.796 1.00 0.00 O ATOM 215 CB LYS A 18 -7.601 5.826 -1.792 1.00 0.00 C ATOM 216 CG LYS A 18 -8.976 6.434 -2.080 1.00 0.00 C ATOM 217 CD LYS A 18 -9.115 7.761 -1.331 1.00 0.00 C ATOM 218 CE LYS A 18 -9.603 7.495 0.094 1.00 0.00 C ATOM 219 NZ LYS A 18 -11.015 7.021 0.055 1.00 0.00 N ATOM 0 H LYS A 18 -5.414 4.632 -1.879 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.118 3.824 -2.405 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -7.526 5.550 -0.740 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.819 6.560 -1.985 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.097 6.595 -3.151 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -9.762 5.745 -1.770 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -8.156 8.279 -1.307 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.817 8.412 -1.851 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.970 6.748 0.573 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.530 8.404 0.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.494 7.283 0.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -11.507 7.461 -0.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -11.031 5.987 -0.054 1.00 0.00 H new ATOM 233 N LYS A 19 -6.751 5.828 -4.659 1.00 0.00 N ATOM 234 CA LYS A 19 -6.897 6.250 -6.082 1.00 0.00 C ATOM 235 C LYS A 19 -6.927 5.014 -6.984 1.00 0.00 C ATOM 236 O LYS A 19 -7.567 5.004 -8.017 1.00 0.00 O ATOM 237 CB LYS A 19 -5.715 7.139 -6.474 1.00 0.00 C ATOM 238 CG LYS A 19 -6.100 7.992 -7.684 1.00 0.00 C ATOM 239 CD LYS A 19 -5.575 9.417 -7.497 1.00 0.00 C ATOM 240 CE LYS A 19 -4.431 9.674 -8.480 1.00 0.00 C ATOM 241 NZ LYS A 19 -3.489 10.672 -7.897 1.00 0.00 N ATOM 0 H LYS A 19 -5.966 6.246 -4.160 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.827 6.807 -6.201 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.435 7.780 -5.638 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -4.846 6.525 -6.710 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -5.686 7.558 -8.594 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.184 8.006 -7.802 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.378 10.136 -7.661 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -5.227 9.556 -6.473 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -3.905 8.743 -8.694 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.827 10.041 -9.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.711 10.847 -8.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.995 11.562 -7.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.102 10.304 -7.004 1.00 0.00 H new ATOM 255 N GLU A 20 -6.240 3.972 -6.604 1.00 0.00 N ATOM 256 CA GLU A 20 -6.230 2.741 -7.443 1.00 0.00 C ATOM 257 C GLU A 20 -7.646 2.166 -7.526 1.00 0.00 C ATOM 258 O GLU A 20 -8.148 1.882 -8.596 1.00 0.00 O ATOM 259 CB GLU A 20 -5.288 1.707 -6.821 1.00 0.00 C ATOM 260 CG GLU A 20 -4.656 0.860 -7.927 1.00 0.00 C ATOM 261 CD GLU A 20 -4.804 -0.623 -7.582 1.00 0.00 C ATOM 262 OE1 GLU A 20 -4.398 -1.001 -6.496 1.00 0.00 O ATOM 263 OE2 GLU A 20 -5.322 -1.355 -8.409 1.00 0.00 O ATOM 0 H GLU A 20 -5.686 3.920 -5.749 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.883 2.987 -8.446 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -4.511 2.208 -6.244 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -5.838 1.069 -6.129 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.137 1.072 -8.882 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.602 1.115 -8.038 1.00 0.00 H new ATOM 270 N THR A 21 -8.298 1.992 -6.408 1.00 0.00 N ATOM 271 CA THR A 21 -9.681 1.437 -6.433 1.00 0.00 C ATOM 272 C THR A 21 -10.589 2.276 -5.528 1.00 0.00 C ATOM 273 O THR A 21 -11.729 2.540 -5.854 1.00 0.00 O ATOM 274 CB THR A 21 -9.664 -0.011 -5.939 1.00 0.00 C ATOM 275 OG1 THR A 21 -10.988 -0.526 -5.945 1.00 0.00 O ATOM 276 CG2 THR A 21 -9.103 -0.063 -4.517 1.00 0.00 C ATOM 0 H THR A 21 -7.933 2.210 -5.481 1.00 0.00 H new ATOM 0 HA THR A 21 -10.061 1.466 -7.454 1.00 0.00 H new ATOM 0 HB THR A 21 -9.035 -0.611 -6.597 1.00 0.00 H new ATOM 0 HG1 THR A 21 -10.979 -1.454 -5.630 1.00 0.00 H new ATOM 0 HG21 THR A 21 -9.092 -1.095 -4.168 1.00 0.00 H new ATOM 0 HG22 THR A 21 -8.087 0.333 -4.512 1.00 0.00 H new ATOM 0 HG23 THR A 21 -9.729 0.537 -3.857 1.00 0.00 H new ATOM 284 N GLY A 22 -10.093 2.699 -4.398 1.00 0.00 N ATOM 285 CA GLY A 22 -10.933 3.520 -3.480 1.00 0.00 C ATOM 286 C GLY A 22 -10.711 3.070 -2.036 1.00 0.00 C ATOM 287 O GLY A 22 -11.113 3.732 -1.101 1.00 0.00 O ATOM 0 H GLY A 22 -9.145 2.513 -4.071 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.679 4.575 -3.585 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.985 3.417 -3.745 1.00 0.00 H new ATOM 291 N TYR A 23 -10.075 1.946 -1.845 1.00 0.00 N ATOM 292 CA TYR A 23 -9.829 1.454 -0.459 1.00 0.00 C ATOM 293 C TYR A 23 -8.451 1.938 0.015 1.00 0.00 C ATOM 294 O TYR A 23 -7.451 1.644 -0.609 1.00 0.00 O ATOM 295 CB TYR A 23 -9.858 -0.076 -0.452 1.00 0.00 C ATOM 296 CG TYR A 23 -11.204 -0.553 0.041 1.00 0.00 C ATOM 297 CD1 TYR A 23 -11.607 -0.278 1.353 1.00 0.00 C ATOM 298 CD2 TYR A 23 -12.047 -1.272 -0.814 1.00 0.00 C ATOM 299 CE1 TYR A 23 -12.854 -0.723 1.810 1.00 0.00 C ATOM 300 CE2 TYR A 23 -13.294 -1.716 -0.357 1.00 0.00 C ATOM 301 CZ TYR A 23 -13.698 -1.441 0.955 1.00 0.00 C ATOM 302 OH TYR A 23 -14.927 -1.878 1.404 1.00 0.00 O ATOM 0 H TYR A 23 -9.715 1.347 -2.588 1.00 0.00 H new ATOM 0 HA TYR A 23 -10.601 1.838 0.208 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -9.670 -0.458 -1.455 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -9.066 -0.462 0.190 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -10.957 0.277 2.013 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -11.736 -1.484 -1.826 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -13.164 -0.512 2.823 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -13.944 -2.271 -1.017 1.00 0.00 H new ATOM 0 HH TYR A 23 -15.386 -2.359 0.684 1.00 0.00 H new ATOM 312 N PRO A 24 -8.435 2.669 1.104 1.00 0.00 N ATOM 313 CA PRO A 24 -7.190 3.207 1.679 1.00 0.00 C ATOM 314 C PRO A 24 -6.443 2.121 2.459 1.00 0.00 C ATOM 315 O PRO A 24 -5.230 2.044 2.426 1.00 0.00 O ATOM 316 CB PRO A 24 -7.674 4.314 2.618 1.00 0.00 C ATOM 317 CG PRO A 24 -9.144 3.980 2.964 1.00 0.00 C ATOM 318 CD PRO A 24 -9.651 3.029 1.863 1.00 0.00 C ATOM 0 HA PRO A 24 -6.494 3.569 0.922 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -7.062 4.354 3.519 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -7.600 5.290 2.139 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.214 3.509 3.945 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.749 4.886 3.002 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -10.130 2.147 2.288 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -10.389 3.516 1.225 1.00 0.00 H new ATOM 326 N ASN A 25 -7.156 1.285 3.164 1.00 0.00 N ATOM 327 CA ASN A 25 -6.484 0.209 3.946 1.00 0.00 C ATOM 328 C ASN A 25 -5.417 -0.464 3.079 1.00 0.00 C ATOM 329 O ASN A 25 -5.713 -1.315 2.264 1.00 0.00 O ATOM 330 CB ASN A 25 -7.520 -0.829 4.381 1.00 0.00 C ATOM 331 CG ASN A 25 -7.242 -1.254 5.826 1.00 0.00 C ATOM 332 OD1 ASN A 25 -7.976 -0.901 6.728 1.00 0.00 O ATOM 333 ND2 ASN A 25 -6.205 -2.003 6.085 1.00 0.00 N ATOM 0 H ASN A 25 -8.174 1.301 3.232 1.00 0.00 H new ATOM 0 HA ASN A 25 -6.013 0.642 4.828 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.524 -0.412 4.300 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -7.481 -1.696 3.722 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.011 -2.292 7.044 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.588 -2.300 5.329 1.00 0.00 H new ATOM 340 N ALA A 26 -4.178 -0.089 3.248 1.00 0.00 N ATOM 341 CA ALA A 26 -3.094 -0.707 2.433 1.00 0.00 C ATOM 342 C ALA A 26 -2.039 -1.306 3.363 1.00 0.00 C ATOM 343 O ALA A 26 -1.950 -0.954 4.524 1.00 0.00 O ATOM 344 CB ALA A 26 -2.447 0.362 1.550 1.00 0.00 C ATOM 0 H ALA A 26 -3.870 0.618 3.915 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.514 -1.492 1.804 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.654 -0.090 0.954 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.199 0.791 0.888 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.026 1.147 2.178 1.00 0.00 H new ATOM 350 N LYS A 27 -1.236 -2.207 2.866 1.00 0.00 N ATOM 351 CA LYS A 27 -0.188 -2.825 3.726 1.00 0.00 C ATOM 352 C LYS A 27 1.188 -2.612 3.089 1.00 0.00 C ATOM 353 O LYS A 27 1.386 -2.865 1.918 1.00 0.00 O ATOM 354 CB LYS A 27 -0.459 -4.325 3.869 1.00 0.00 C ATOM 355 CG LYS A 27 -0.585 -4.682 5.352 1.00 0.00 C ATOM 356 CD LYS A 27 -2.041 -4.518 5.796 1.00 0.00 C ATOM 357 CE LYS A 27 -2.421 -5.660 6.740 1.00 0.00 C ATOM 358 NZ LYS A 27 -3.887 -5.622 6.999 1.00 0.00 N ATOM 0 H LYS A 27 -1.261 -2.541 1.903 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.208 -2.359 4.711 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -1.374 -4.592 3.341 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.350 -4.897 3.414 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.256 -5.708 5.519 1.00 0.00 H new ATOM 0 HG3 LYS A 27 0.062 -4.039 5.948 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.173 -3.559 6.297 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.699 -4.517 4.927 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -2.143 -6.618 6.300 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.873 -5.569 7.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.146 -6.398 7.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.139 -4.713 7.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.401 -5.729 6.101 1.00 0.00 H new ATOM 372 N CYS A 28 2.137 -2.150 3.856 1.00 0.00 N ATOM 373 CA CYS A 28 3.502 -1.920 3.301 1.00 0.00 C ATOM 374 C CYS A 28 4.479 -2.907 3.943 1.00 0.00 C ATOM 375 O CYS A 28 4.849 -2.768 5.092 1.00 0.00 O ATOM 376 CB CYS A 28 3.945 -0.491 3.617 1.00 0.00 C ATOM 377 SG CYS A 28 3.484 0.608 2.254 1.00 0.00 S ATOM 0 H CYS A 28 2.027 -1.921 4.844 1.00 0.00 H new ATOM 0 HA CYS A 28 3.488 -2.066 2.221 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.480 -0.152 4.543 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.023 -0.461 3.772 1.00 0.00 H new ATOM 382 N MET A 29 4.902 -3.904 3.214 1.00 0.00 N ATOM 383 CA MET A 29 5.857 -4.892 3.794 1.00 0.00 C ATOM 384 C MET A 29 6.796 -5.403 2.699 1.00 0.00 C ATOM 385 O MET A 29 6.458 -5.410 1.532 1.00 0.00 O ATOM 386 CB MET A 29 5.082 -6.070 4.391 1.00 0.00 C ATOM 387 CG MET A 29 4.367 -6.835 3.274 1.00 0.00 C ATOM 388 SD MET A 29 4.497 -8.614 3.585 1.00 0.00 S ATOM 389 CE MET A 29 3.527 -8.652 5.113 1.00 0.00 C ATOM 0 H MET A 29 4.629 -4.077 2.246 1.00 0.00 H new ATOM 0 HA MET A 29 6.441 -4.409 4.577 1.00 0.00 H new ATOM 0 HB2 MET A 29 5.763 -6.735 4.922 1.00 0.00 H new ATOM 0 HB3 MET A 29 4.357 -5.709 5.120 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.319 -6.538 3.228 1.00 0.00 H new ATOM 0 HG3 MET A 29 4.810 -6.590 2.309 1.00 0.00 H new ATOM 0 HE1 MET A 29 3.236 -9.679 5.334 1.00 0.00 H new ATOM 0 HE2 MET A 29 4.127 -8.261 5.935 1.00 0.00 H new ATOM 0 HE3 MET A 29 2.634 -8.039 4.992 1.00 0.00 H new ATOM 399 N ASN A 30 7.972 -5.832 3.068 1.00 0.00 N ATOM 400 CA ASN A 30 8.930 -6.342 2.049 1.00 0.00 C ATOM 401 C ASN A 30 8.952 -5.392 0.850 1.00 0.00 C ATOM 402 O ASN A 30 8.930 -5.814 -0.289 1.00 0.00 O ATOM 403 CB ASN A 30 8.490 -7.734 1.587 1.00 0.00 C ATOM 404 CG ASN A 30 9.429 -8.789 2.173 1.00 0.00 C ATOM 405 OD1 ASN A 30 9.561 -8.902 3.375 1.00 0.00 O ATOM 406 ND2 ASN A 30 10.090 -9.575 1.367 1.00 0.00 N ATOM 0 H ASN A 30 8.310 -5.851 4.030 1.00 0.00 H new ATOM 0 HA ASN A 30 9.927 -6.401 2.485 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.466 -7.927 1.905 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.501 -7.787 0.498 1.00 0.00 H new ATOM 0 HD21 ASN A 30 10.717 -10.284 1.747 1.00 0.00 H new ATOM 0 HD22 ASN A 30 9.979 -9.480 0.357 1.00 0.00 H new ATOM 413 N ARG A 31 8.993 -4.111 1.097 1.00 0.00 N ATOM 414 CA ARG A 31 9.013 -3.138 -0.032 1.00 0.00 C ATOM 415 C ARG A 31 7.937 -3.519 -1.048 1.00 0.00 C ATOM 416 O ARG A 31 8.192 -3.610 -2.233 1.00 0.00 O ATOM 417 CB ARG A 31 10.384 -3.168 -0.708 1.00 0.00 C ATOM 418 CG ARG A 31 11.477 -3.106 0.360 1.00 0.00 C ATOM 419 CD ARG A 31 12.161 -1.739 0.309 1.00 0.00 C ATOM 420 NE ARG A 31 12.455 -1.279 1.695 1.00 0.00 N ATOM 421 CZ ARG A 31 13.473 -0.494 1.917 1.00 0.00 C ATOM 422 NH1 ARG A 31 14.688 -0.942 1.757 1.00 0.00 N ATOM 423 NH2 ARG A 31 13.276 0.738 2.297 1.00 0.00 N ATOM 0 H ARG A 31 9.013 -3.697 2.029 1.00 0.00 H new ATOM 0 HA ARG A 31 8.818 -2.135 0.348 1.00 0.00 H new ATOM 0 HB2 ARG A 31 10.490 -4.077 -1.301 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.482 -2.327 -1.394 1.00 0.00 H new ATOM 0 HG2 ARG A 31 11.046 -3.272 1.347 1.00 0.00 H new ATOM 0 HG3 ARG A 31 12.208 -3.897 0.194 1.00 0.00 H new ATOM 0 HD2 ARG A 31 13.084 -1.803 -0.268 1.00 0.00 H new ATOM 0 HD3 ARG A 31 11.519 -1.018 -0.197 1.00 0.00 H new ATOM 0 HE ARG A 31 11.861 -1.577 2.469 1.00 0.00 H new ATOM 0 HH11 ARG A 31 14.841 -1.905 1.459 1.00 0.00 H new ATOM 0 HH12 ARG A 31 15.485 -0.329 1.930 1.00 0.00 H new ATOM 0 HH21 ARG A 31 12.326 1.088 2.421 1.00 0.00 H new ATOM 0 HH22 ARG A 31 14.072 1.352 2.471 1.00 0.00 H new ATOM 437 N LYS A 32 6.736 -3.744 -0.596 1.00 0.00 N ATOM 438 CA LYS A 32 5.646 -4.121 -1.537 1.00 0.00 C ATOM 439 C LYS A 32 4.332 -3.488 -1.075 1.00 0.00 C ATOM 440 O LYS A 32 3.953 -3.586 0.077 1.00 0.00 O ATOM 441 CB LYS A 32 5.499 -5.643 -1.565 1.00 0.00 C ATOM 442 CG LYS A 32 5.752 -6.154 -2.985 1.00 0.00 C ATOM 443 CD LYS A 32 6.588 -7.434 -2.929 1.00 0.00 C ATOM 444 CE LYS A 32 7.455 -7.533 -4.185 1.00 0.00 C ATOM 445 NZ LYS A 32 7.407 -8.926 -4.714 1.00 0.00 N ATOM 0 H LYS A 32 6.462 -3.683 0.385 1.00 0.00 H new ATOM 0 HA LYS A 32 5.889 -3.763 -2.537 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.205 -6.100 -0.871 1.00 0.00 H new ATOM 0 HB3 LYS A 32 4.500 -5.929 -1.237 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.804 -6.349 -3.486 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.271 -5.394 -3.569 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.217 -7.431 -2.039 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.936 -8.304 -2.855 1.00 0.00 H new ATOM 0 HE2 LYS A 32 7.100 -6.833 -4.941 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.483 -7.256 -3.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.997 -8.993 -5.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.766 -9.584 -3.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 6.425 -9.174 -4.951 1.00 0.00 H new ATOM 459 N CYS A 33 3.636 -2.836 -1.967 1.00 0.00 N ATOM 460 CA CYS A 33 2.346 -2.194 -1.589 1.00 0.00 C ATOM 461 C CYS A 33 1.185 -3.101 -2.002 1.00 0.00 C ATOM 462 O CYS A 33 1.084 -3.514 -3.140 1.00 0.00 O ATOM 463 CB CYS A 33 2.217 -0.849 -2.307 1.00 0.00 C ATOM 464 SG CYS A 33 2.728 0.483 -1.194 1.00 0.00 S ATOM 0 H CYS A 33 3.907 -2.721 -2.944 1.00 0.00 H new ATOM 0 HA CYS A 33 2.321 -2.037 -0.511 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.835 -0.844 -3.205 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.187 -0.694 -2.628 1.00 0.00 H new ATOM 469 N LYS A 34 0.307 -3.411 -1.089 1.00 0.00 N ATOM 470 CA LYS A 34 -0.846 -4.288 -1.434 1.00 0.00 C ATOM 471 C LYS A 34 -2.115 -3.741 -0.779 1.00 0.00 C ATOM 472 O LYS A 34 -2.220 -3.670 0.429 1.00 0.00 O ATOM 473 CB LYS A 34 -0.577 -5.707 -0.927 1.00 0.00 C ATOM 474 CG LYS A 34 -0.529 -5.703 0.603 1.00 0.00 C ATOM 475 CD LYS A 34 0.036 -7.034 1.099 1.00 0.00 C ATOM 476 CE LYS A 34 -0.888 -7.614 2.172 1.00 0.00 C ATOM 477 NZ LYS A 34 -0.234 -8.795 2.804 1.00 0.00 N ATOM 0 H LYS A 34 0.338 -3.095 -0.120 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.977 -4.309 -2.516 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.358 -6.383 -1.275 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.366 -6.076 -1.330 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.091 -4.879 0.956 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -1.529 -5.546 1.008 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.130 -7.733 0.268 1.00 0.00 H new ATOM 0 HD3 LYS A 34 1.036 -6.887 1.506 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -1.106 -6.858 2.927 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -1.840 -7.906 1.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -0.861 -9.190 3.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -0.047 -9.517 2.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 0.664 -8.503 3.240 1.00 0.00 H new ATOM 491 N CYS A 35 -3.081 -3.353 -1.566 1.00 0.00 N ATOM 492 CA CYS A 35 -4.341 -2.810 -0.985 1.00 0.00 C ATOM 493 C CYS A 35 -5.328 -3.956 -0.756 1.00 0.00 C ATOM 494 O CYS A 35 -5.473 -4.836 -1.581 1.00 0.00 O ATOM 495 CB CYS A 35 -4.962 -1.789 -1.948 1.00 0.00 C ATOM 496 SG CYS A 35 -3.656 -0.901 -2.836 1.00 0.00 S ATOM 0 H CYS A 35 -3.052 -3.389 -2.585 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.118 -2.320 -0.037 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -5.615 -2.297 -2.658 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.581 -1.083 -1.394 1.00 0.00 H new ATOM 501 N PHE A 36 -6.007 -3.956 0.358 1.00 0.00 N ATOM 502 CA PHE A 36 -6.983 -5.048 0.637 1.00 0.00 C ATOM 503 C PHE A 36 -7.951 -4.599 1.731 1.00 0.00 C ATOM 504 O PHE A 36 -8.006 -5.180 2.797 1.00 0.00 O ATOM 505 CB PHE A 36 -6.232 -6.296 1.105 1.00 0.00 C ATOM 506 CG PHE A 36 -5.816 -7.118 -0.092 1.00 0.00 C ATOM 507 CD1 PHE A 36 -6.786 -7.619 -0.969 1.00 0.00 C ATOM 508 CD2 PHE A 36 -4.460 -7.381 -0.323 1.00 0.00 C ATOM 509 CE1 PHE A 36 -6.399 -8.382 -2.078 1.00 0.00 C ATOM 510 CE2 PHE A 36 -4.075 -8.144 -1.432 1.00 0.00 C ATOM 511 CZ PHE A 36 -5.043 -8.645 -2.309 1.00 0.00 C ATOM 0 H PHE A 36 -5.928 -3.247 1.087 1.00 0.00 H new ATOM 0 HA PHE A 36 -7.540 -5.277 -0.271 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -5.354 -6.008 1.684 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -6.867 -6.889 1.763 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -7.832 -7.417 -0.790 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -3.712 -6.996 0.354 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -7.147 -8.768 -2.755 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -3.029 -8.346 -1.611 1.00 0.00 H new ATOM 0 HZ PHE A 36 -4.745 -9.234 -3.164 1.00 0.00 H new ATOM 521 N GLY A 37 -8.715 -3.571 1.479 1.00 0.00 N ATOM 522 CA GLY A 37 -9.681 -3.090 2.509 1.00 0.00 C ATOM 523 C GLY A 37 -10.382 -4.290 3.150 1.00 0.00 C ATOM 524 O GLY A 37 -10.646 -4.308 4.335 1.00 0.00 O ATOM 0 H GLY A 37 -8.713 -3.044 0.606 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -9.159 -2.511 3.271 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.416 -2.427 2.052 1.00 0.00 H new ATOM 528 N ARG A 38 -10.680 -5.296 2.372 1.00 0.00 N ATOM 529 CA ARG A 38 -11.360 -6.500 2.932 1.00 0.00 C ATOM 530 C ARG A 38 -11.632 -7.499 1.805 1.00 0.00 C ATOM 531 O ARG A 38 -12.546 -7.257 1.034 1.00 0.00 O ATOM 532 CB ARG A 38 -12.684 -6.090 3.580 1.00 0.00 C ATOM 533 CG ARG A 38 -12.785 -6.711 4.975 1.00 0.00 C ATOM 534 CD ARG A 38 -14.224 -7.165 5.230 1.00 0.00 C ATOM 535 NE ARG A 38 -14.914 -6.164 6.093 1.00 0.00 N ATOM 536 CZ ARG A 38 -15.400 -6.522 7.250 1.00 0.00 C ATOM 537 NH1 ARG A 38 -14.642 -6.496 8.313 1.00 0.00 N ATOM 538 NH2 ARG A 38 -16.643 -6.906 7.346 1.00 0.00 N ATOM 539 OXT ARG A 38 -10.922 -8.488 1.733 1.00 0.00 O ATOM 0 H ARG A 38 -10.482 -5.336 1.372 1.00 0.00 H new ATOM 0 HA ARG A 38 -10.719 -6.961 3.683 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -12.746 -5.004 3.649 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -13.520 -6.419 2.963 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -12.105 -7.559 5.057 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -12.482 -5.986 5.730 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -14.755 -7.274 4.285 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -14.228 -8.142 5.713 1.00 0.00 H new ATOM 0 HE ARG A 38 -15.006 -5.198 5.779 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -13.670 -6.196 8.239 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -15.022 -6.776 9.217 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -17.236 -6.927 6.516 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -17.022 -7.186 8.251 1.00 0.00 H new TER 553 ARG A 38