USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=7 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 Single : A 4 THR OG1 : rot 16:sc= 0.722 USER MOD Single : A 6 SER OG : rot 48:sc= 0.251 USER MOD Single : A 8 THR OG1 : rot -51:sc= 1.26 USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0.039) USER MOD Single : A 11 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.108) USER MOD Single : A 12 GLN : amide:sc= -0.571 X(o=-0.57,f=-0.82) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -2.45! K(o=-2.5!,f=-0.99) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.277 K(o=-0.28,f=-2.5!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.579 K(o=-0.58,f=-4.3!) 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 4.395 -3.714 -6.845 1.00 0.00 N ATOM 2 CA THR A 4 3.892 -2.435 -7.422 1.00 0.00 C ATOM 3 C THR A 4 4.897 -1.314 -7.128 1.00 0.00 C ATOM 4 O THR A 4 6.091 -1.496 -7.255 1.00 0.00 O ATOM 5 CB THR A 4 2.533 -2.099 -6.800 1.00 0.00 C ATOM 6 OG1 THR A 4 1.843 -3.304 -6.497 1.00 0.00 O ATOM 7 CG2 THR A 4 1.709 -1.272 -7.788 1.00 0.00 C ATOM 0 HA THR A 4 3.776 -2.536 -8.501 1.00 0.00 H new ATOM 0 HB THR A 4 2.682 -1.525 -5.885 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.473 -4.055 -6.514 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.742 -1.033 -7.345 1.00 0.00 H new ATOM 0 HG22 THR A 4 2.239 -0.349 -8.021 1.00 0.00 H new ATOM 0 HG23 THR A 4 1.557 -1.844 -8.703 1.00 0.00 H new ATOM 17 N ILE A 5 4.430 -0.154 -6.742 1.00 0.00 N ATOM 18 CA ILE A 5 5.351 0.963 -6.452 1.00 0.00 C ATOM 19 C ILE A 5 6.337 0.556 -5.356 1.00 0.00 C ATOM 20 O ILE A 5 6.508 -0.610 -5.061 1.00 0.00 O ATOM 21 CB ILE A 5 4.516 2.153 -5.985 1.00 0.00 C ATOM 22 CG1 ILE A 5 3.868 1.832 -4.633 1.00 0.00 C ATOM 23 CG2 ILE A 5 3.422 2.441 -7.015 1.00 0.00 C ATOM 24 CD1 ILE A 5 3.877 3.085 -3.755 1.00 0.00 C ATOM 0 H ILE A 5 3.440 0.059 -6.617 1.00 0.00 H new ATOM 0 HA ILE A 5 5.919 1.226 -7.344 1.00 0.00 H new ATOM 0 HB ILE A 5 5.160 3.026 -5.879 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.845 1.485 -4.781 1.00 0.00 H new ATOM 0 HG13 ILE A 5 4.410 1.025 -4.140 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.825 3.290 -6.683 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.880 2.673 -7.977 1.00 0.00 H new ATOM 0 HG23 ILE A 5 2.781 1.565 -7.120 1.00 0.00 H new ATOM 0 HD11 ILE A 5 3.417 2.859 -2.793 1.00 0.00 H new ATOM 0 HD12 ILE A 5 4.905 3.411 -3.597 1.00 0.00 H new ATOM 0 HD13 ILE A 5 3.316 3.879 -4.248 1.00 0.00 H new ATOM 36 N SER A 6 6.983 1.512 -4.750 1.00 0.00 N ATOM 37 CA SER A 6 7.958 1.192 -3.669 1.00 0.00 C ATOM 38 C SER A 6 7.582 1.968 -2.406 1.00 0.00 C ATOM 39 O SER A 6 7.915 3.128 -2.256 1.00 0.00 O ATOM 40 CB SER A 6 9.365 1.591 -4.115 1.00 0.00 C ATOM 41 OG SER A 6 9.319 2.878 -4.718 1.00 0.00 O ATOM 0 H SER A 6 6.878 2.505 -4.957 1.00 0.00 H new ATOM 0 HA SER A 6 7.936 0.122 -3.461 1.00 0.00 H new ATOM 0 HB2 SER A 6 10.041 1.601 -3.260 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.756 0.859 -4.822 1.00 0.00 H new ATOM 0 HG SER A 6 8.811 3.490 -4.145 1.00 0.00 H new ATOM 47 N CYS A 7 6.884 1.342 -1.498 1.00 0.00 N ATOM 48 CA CYS A 7 6.480 2.048 -0.249 1.00 0.00 C ATOM 49 C CYS A 7 7.389 1.623 0.905 1.00 0.00 C ATOM 50 O CYS A 7 7.791 0.482 1.006 1.00 0.00 O ATOM 51 CB CYS A 7 5.033 1.688 0.092 1.00 0.00 C ATOM 52 SG CYS A 7 4.899 -0.100 0.338 1.00 0.00 S ATOM 0 H CYS A 7 6.576 0.372 -1.567 1.00 0.00 H new ATOM 0 HA CYS A 7 6.568 3.124 -0.401 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.719 2.215 0.993 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.369 2.006 -0.711 1.00 0.00 H new ATOM 57 N THR A 8 7.710 2.534 1.781 1.00 0.00 N ATOM 58 CA THR A 8 8.584 2.183 2.934 1.00 0.00 C ATOM 59 C THR A 8 7.797 2.369 4.233 1.00 0.00 C ATOM 60 O THR A 8 8.358 2.453 5.306 1.00 0.00 O ATOM 61 CB THR A 8 9.812 3.096 2.944 1.00 0.00 C ATOM 62 OG1 THR A 8 10.577 2.844 4.113 1.00 0.00 O ATOM 63 CG2 THR A 8 9.365 4.559 2.929 1.00 0.00 C ATOM 0 H THR A 8 7.405 3.507 1.748 1.00 0.00 H new ATOM 0 HA THR A 8 8.909 1.146 2.846 1.00 0.00 H new ATOM 0 HB THR A 8 10.420 2.897 2.061 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.995 2.889 4.901 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.241 5.207 2.936 1.00 0.00 H new ATOM 0 HG22 THR A 8 8.779 4.751 2.030 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.756 4.762 3.810 1.00 0.00 H new ATOM 71 N ASN A 9 6.496 2.433 4.138 1.00 0.00 N ATOM 72 CA ASN A 9 5.662 2.613 5.360 1.00 0.00 C ATOM 73 C ASN A 9 4.224 2.192 5.054 1.00 0.00 C ATOM 74 O ASN A 9 3.820 2.111 3.914 1.00 0.00 O ATOM 75 CB ASN A 9 5.684 4.083 5.782 1.00 0.00 C ATOM 76 CG ASN A 9 5.904 4.176 7.294 1.00 0.00 C ATOM 77 OD1 ASN A 9 6.985 3.909 7.780 1.00 0.00 O ATOM 78 ND2 ASN A 9 4.916 4.543 8.063 1.00 0.00 N ATOM 0 H ASN A 9 5.974 2.368 3.264 1.00 0.00 H new ATOM 0 HA ASN A 9 6.060 1.999 6.168 1.00 0.00 H new ATOM 0 HB2 ASN A 9 6.478 4.612 5.255 1.00 0.00 H new ATOM 0 HB3 ASN A 9 4.745 4.565 5.510 1.00 0.00 H new ATOM 0 HD21 ASN A 9 5.051 4.606 9.072 1.00 0.00 H new ATOM 0 HD22 ASN A 9 4.008 4.767 7.655 1.00 0.00 H new ATOM 85 N GLU A 10 3.446 1.920 6.063 1.00 0.00 N ATOM 86 CA GLU A 10 2.036 1.501 5.820 1.00 0.00 C ATOM 87 C GLU A 10 1.255 2.653 5.180 1.00 0.00 C ATOM 88 O GLU A 10 0.588 2.481 4.179 1.00 0.00 O ATOM 89 CB GLU A 10 1.384 1.124 7.153 1.00 0.00 C ATOM 90 CG GLU A 10 0.618 -0.191 6.994 1.00 0.00 C ATOM 91 CD GLU A 10 1.479 -1.350 7.503 1.00 0.00 C ATOM 92 OE1 GLU A 10 2.408 -1.089 8.249 1.00 0.00 O ATOM 93 OE2 GLU A 10 1.193 -2.478 7.139 1.00 0.00 O ATOM 0 H GLU A 10 3.723 1.969 7.043 1.00 0.00 H new ATOM 0 HA GLU A 10 2.025 0.643 5.148 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.145 1.022 7.926 1.00 0.00 H new ATOM 0 HB3 GLU A 10 0.707 1.915 7.475 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.318 -0.148 7.551 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.359 -0.349 5.947 1.00 0.00 H new ATOM 100 N LYS A 11 1.320 3.821 5.759 1.00 0.00 N ATOM 101 CA LYS A 11 0.567 4.979 5.197 1.00 0.00 C ATOM 102 C LYS A 11 1.107 5.355 3.813 1.00 0.00 C ATOM 103 O LYS A 11 0.542 6.185 3.128 1.00 0.00 O ATOM 104 CB LYS A 11 0.709 6.179 6.136 1.00 0.00 C ATOM 105 CG LYS A 11 -0.132 7.342 5.608 1.00 0.00 C ATOM 106 CD LYS A 11 -0.323 8.382 6.713 1.00 0.00 C ATOM 107 CE LYS A 11 -1.583 9.199 6.430 1.00 0.00 C ATOM 108 NZ LYS A 11 -1.394 9.983 5.178 1.00 0.00 N ATOM 0 H LYS A 11 1.863 4.024 6.598 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.482 4.700 5.101 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.385 5.908 7.141 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.755 6.476 6.208 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.359 7.797 4.748 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.101 6.977 5.267 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.406 7.889 7.681 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.546 9.039 6.764 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.444 8.538 6.331 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.790 9.869 7.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.174 10.663 5.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.490 10.496 5.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.386 9.338 4.362 1.00 0.00 H new ATOM 122 N GLN A 12 2.191 4.766 3.389 1.00 0.00 N ATOM 123 CA GLN A 12 2.742 5.119 2.049 1.00 0.00 C ATOM 124 C GLN A 12 1.772 4.667 0.954 1.00 0.00 C ATOM 125 O GLN A 12 1.550 5.366 -0.015 1.00 0.00 O ATOM 126 CB GLN A 12 4.095 4.435 1.848 1.00 0.00 C ATOM 127 CG GLN A 12 5.218 5.433 2.137 1.00 0.00 C ATOM 128 CD GLN A 12 5.600 6.159 0.846 1.00 0.00 C ATOM 129 OE1 GLN A 12 4.803 6.883 0.284 1.00 0.00 O ATOM 130 NE2 GLN A 12 6.796 5.996 0.350 1.00 0.00 N ATOM 0 H GLN A 12 2.716 4.061 3.907 1.00 0.00 H new ATOM 0 HA GLN A 12 2.873 6.200 1.992 1.00 0.00 H new ATOM 0 HB2 GLN A 12 4.181 3.573 2.510 1.00 0.00 H new ATOM 0 HB3 GLN A 12 4.178 4.063 0.827 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.895 6.152 2.889 1.00 0.00 H new ATOM 0 HG3 GLN A 12 6.085 4.913 2.545 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.465 5.388 0.822 1.00 0.00 H new ATOM 0 HE22 GLN A 12 7.061 6.477 -0.510 1.00 0.00 H new ATOM 139 N CYS A 13 1.194 3.505 1.092 1.00 0.00 N ATOM 140 CA CYS A 13 0.244 3.023 0.049 1.00 0.00 C ATOM 141 C CYS A 13 -1.187 3.391 0.446 1.00 0.00 C ATOM 142 O CYS A 13 -2.137 2.972 -0.178 1.00 0.00 O ATOM 143 CB CYS A 13 0.356 1.502 -0.091 1.00 0.00 C ATOM 144 SG CYS A 13 2.074 1.051 -0.443 1.00 0.00 S ATOM 0 H CYS A 13 1.337 2.871 1.878 1.00 0.00 H new ATOM 0 HA CYS A 13 0.491 3.494 -0.903 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.022 1.016 0.826 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.294 1.151 -0.892 1.00 0.00 H new ATOM 149 N TYR A 14 -1.352 4.171 1.478 1.00 0.00 N ATOM 150 CA TYR A 14 -2.726 4.556 1.904 1.00 0.00 C ATOM 151 C TYR A 14 -3.391 5.431 0.833 1.00 0.00 C ATOM 152 O TYR A 14 -4.504 5.161 0.422 1.00 0.00 O ATOM 153 CB TYR A 14 -2.656 5.324 3.226 1.00 0.00 C ATOM 154 CG TYR A 14 -3.010 4.399 4.365 1.00 0.00 C ATOM 155 CD1 TYR A 14 -2.258 3.239 4.585 1.00 0.00 C ATOM 156 CD2 TYR A 14 -4.091 4.702 5.201 1.00 0.00 C ATOM 157 CE1 TYR A 14 -2.587 2.382 5.642 1.00 0.00 C ATOM 158 CE2 TYR A 14 -4.419 3.845 6.259 1.00 0.00 C ATOM 159 CZ TYR A 14 -3.668 2.684 6.480 1.00 0.00 C ATOM 160 OH TYR A 14 -3.990 1.840 7.523 1.00 0.00 O ATOM 0 H TYR A 14 -0.596 4.558 2.044 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.320 3.652 2.038 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.655 5.730 3.371 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.343 6.170 3.204 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.424 3.005 3.940 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.672 5.596 5.030 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.007 1.487 5.811 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -5.252 4.080 6.905 1.00 0.00 H new ATOM 0 HH TYR A 14 -4.764 2.197 8.006 1.00 0.00 H new ATOM 170 N PRO A 15 -2.698 6.460 0.416 1.00 0.00 N ATOM 171 CA PRO A 15 -3.207 7.400 -0.600 1.00 0.00 C ATOM 172 C PRO A 15 -3.055 6.816 -2.008 1.00 0.00 C ATOM 173 O PRO A 15 -3.900 6.998 -2.862 1.00 0.00 O ATOM 174 CB PRO A 15 -2.308 8.627 -0.429 1.00 0.00 C ATOM 175 CG PRO A 15 -1.007 8.125 0.240 1.00 0.00 C ATOM 176 CD PRO A 15 -1.346 6.785 0.916 1.00 0.00 C ATOM 0 HA PRO A 15 -4.267 7.623 -0.478 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.096 9.090 -1.393 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -2.795 9.383 0.187 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.216 7.996 -0.499 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -0.645 8.847 0.972 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -0.626 6.011 0.650 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -1.333 6.872 2.002 1.00 0.00 H new ATOM 184 N HIS A 16 -1.977 6.126 -2.258 1.00 0.00 N ATOM 185 CA HIS A 16 -1.761 5.540 -3.611 1.00 0.00 C ATOM 186 C HIS A 16 -2.829 4.469 -3.884 1.00 0.00 C ATOM 187 O HIS A 16 -3.506 4.501 -4.895 1.00 0.00 O ATOM 188 CB HIS A 16 -0.334 4.954 -3.670 1.00 0.00 C ATOM 189 CG HIS A 16 -0.318 3.610 -4.354 1.00 0.00 C ATOM 190 ND1 HIS A 16 0.061 3.456 -5.678 1.00 0.00 N ATOM 191 CD2 HIS A 16 -0.627 2.354 -3.901 1.00 0.00 C ATOM 192 CE1 HIS A 16 -0.028 2.145 -5.974 1.00 0.00 C ATOM 193 NE2 HIS A 16 -0.444 1.429 -4.925 1.00 0.00 N ATOM 0 H HIS A 16 -1.235 5.942 -1.583 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.855 6.303 -4.384 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.322 5.643 -4.203 1.00 0.00 H new ATOM 0 HB3 HIS A 16 0.062 4.854 -2.659 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -0.962 2.118 -2.902 1.00 0.00 H new ATOM 0 HE1 HIS A 16 0.208 1.724 -6.940 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -0.595 0.421 -4.884 1.00 0.00 H new ATOM 201 N CYS A 17 -2.990 3.522 -2.999 1.00 0.00 N ATOM 202 CA CYS A 17 -4.014 2.462 -3.229 1.00 0.00 C ATOM 203 C CYS A 17 -5.413 3.077 -3.159 1.00 0.00 C ATOM 204 O CYS A 17 -6.297 2.710 -3.904 1.00 0.00 O ATOM 205 CB CYS A 17 -3.890 1.375 -2.161 1.00 0.00 C ATOM 206 SG CYS A 17 -2.906 0.003 -2.808 1.00 0.00 S ATOM 0 H CYS A 17 -2.460 3.436 -2.132 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.853 2.022 -4.213 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.421 1.782 -1.265 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.879 1.022 -1.870 1.00 0.00 H new ATOM 211 N LYS A 18 -5.624 4.009 -2.273 1.00 0.00 N ATOM 212 CA LYS A 18 -6.970 4.636 -2.171 1.00 0.00 C ATOM 213 C LYS A 18 -7.413 5.097 -3.559 1.00 0.00 C ATOM 214 O LYS A 18 -8.556 4.949 -3.939 1.00 0.00 O ATOM 215 CB LYS A 18 -6.904 5.839 -1.228 1.00 0.00 C ATOM 216 CG LYS A 18 -8.319 6.356 -0.960 1.00 0.00 C ATOM 217 CD LYS A 18 -8.242 7.684 -0.202 1.00 0.00 C ATOM 218 CE LYS A 18 -7.452 8.698 -1.031 1.00 0.00 C ATOM 219 NZ LYS A 18 -8.254 9.944 -1.188 1.00 0.00 N ATOM 0 H LYS A 18 -4.926 4.362 -1.618 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.684 3.912 -1.779 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.426 5.554 -0.291 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.295 6.628 -1.670 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -8.852 6.492 -1.901 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -8.881 5.625 -0.378 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.245 8.062 -0.005 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -7.762 7.536 0.765 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.503 8.922 -0.543 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.216 8.279 -2.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.717 10.634 -1.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.148 9.723 -1.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.457 10.346 -0.251 1.00 0.00 H new ATOM 233 N LYS A 19 -6.514 5.658 -4.320 1.00 0.00 N ATOM 234 CA LYS A 19 -6.882 6.131 -5.684 1.00 0.00 C ATOM 235 C LYS A 19 -6.886 4.951 -6.660 1.00 0.00 C ATOM 236 O LYS A 19 -7.525 4.993 -7.694 1.00 0.00 O ATOM 237 CB LYS A 19 -5.863 7.173 -6.152 1.00 0.00 C ATOM 238 CG LYS A 19 -6.459 8.575 -6.004 1.00 0.00 C ATOM 239 CD LYS A 19 -5.671 9.559 -6.870 1.00 0.00 C ATOM 240 CE LYS A 19 -6.492 9.917 -8.110 1.00 0.00 C ATOM 241 NZ LYS A 19 -5.967 11.180 -8.703 1.00 0.00 N ATOM 0 H LYS A 19 -5.540 5.809 -4.056 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.877 6.576 -5.654 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -4.948 7.092 -5.565 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -5.592 6.990 -7.192 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.507 8.569 -6.303 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.427 8.887 -4.960 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.442 10.459 -6.300 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.719 9.118 -7.166 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -6.439 9.110 -8.840 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.542 10.037 -7.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.524 11.425 -9.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.039 11.948 -8.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.971 11.049 -8.972 1.00 0.00 H new ATOM 255 N GLU A 20 -6.174 3.903 -6.348 1.00 0.00 N ATOM 256 CA GLU A 20 -6.133 2.728 -7.264 1.00 0.00 C ATOM 257 C GLU A 20 -7.487 2.015 -7.263 1.00 0.00 C ATOM 258 O GLU A 20 -8.133 1.889 -8.284 1.00 0.00 O ATOM 259 CB GLU A 20 -5.045 1.759 -6.798 1.00 0.00 C ATOM 260 CG GLU A 20 -5.130 0.464 -7.610 1.00 0.00 C ATOM 261 CD GLU A 20 -4.884 0.771 -9.088 1.00 0.00 C ATOM 262 OE1 GLU A 20 -5.818 1.192 -9.750 1.00 0.00 O ATOM 263 OE2 GLU A 20 -3.763 0.579 -9.534 1.00 0.00 O ATOM 0 H GLU A 20 -5.618 3.810 -5.498 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.912 3.070 -8.275 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -4.062 2.214 -6.921 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -5.166 1.543 -5.736 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.393 -0.253 -7.249 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -6.110 0.005 -7.481 1.00 0.00 H new ATOM 270 N THR A 21 -7.918 1.537 -6.127 1.00 0.00 N ATOM 271 CA THR A 21 -9.225 0.823 -6.067 1.00 0.00 C ATOM 272 C THR A 21 -10.271 1.698 -5.368 1.00 0.00 C ATOM 273 O THR A 21 -11.459 1.519 -5.548 1.00 0.00 O ATOM 274 CB THR A 21 -9.054 -0.488 -5.291 1.00 0.00 C ATOM 275 OG1 THR A 21 -10.310 -1.144 -5.190 1.00 0.00 O ATOM 276 CG2 THR A 21 -8.514 -0.190 -3.890 1.00 0.00 C ATOM 0 H THR A 21 -7.422 1.610 -5.239 1.00 0.00 H new ATOM 0 HA THR A 21 -9.561 0.609 -7.081 1.00 0.00 H new ATOM 0 HB THR A 21 -8.350 -1.132 -5.817 1.00 0.00 H new ATOM 0 HG1 THR A 21 -10.202 -1.983 -4.695 1.00 0.00 H new ATOM 0 HG21 THR A 21 -8.393 -1.124 -3.340 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.549 0.311 -3.971 1.00 0.00 H new ATOM 0 HG23 THR A 21 -9.214 0.455 -3.360 1.00 0.00 H new ATOM 284 N GLY A 22 -9.844 2.639 -4.573 1.00 0.00 N ATOM 285 CA GLY A 22 -10.824 3.515 -3.868 1.00 0.00 C ATOM 286 C GLY A 22 -10.750 3.257 -2.362 1.00 0.00 C ATOM 287 O GLY A 22 -11.198 4.054 -1.562 1.00 0.00 O ATOM 0 H GLY A 22 -8.863 2.840 -4.381 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.609 4.562 -4.079 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.832 3.317 -4.232 1.00 0.00 H new ATOM 291 N TYR A 23 -10.191 2.145 -1.969 1.00 0.00 N ATOM 292 CA TYR A 23 -10.090 1.836 -0.514 1.00 0.00 C ATOM 293 C TYR A 23 -8.706 2.251 0.000 1.00 0.00 C ATOM 294 O TYR A 23 -7.706 1.961 -0.628 1.00 0.00 O ATOM 295 CB TYR A 23 -10.274 0.332 -0.300 1.00 0.00 C ATOM 296 CG TYR A 23 -11.625 -0.095 -0.818 1.00 0.00 C ATOM 297 CD1 TYR A 23 -11.863 -0.149 -2.197 1.00 0.00 C ATOM 298 CD2 TYR A 23 -12.640 -0.445 0.081 1.00 0.00 C ATOM 299 CE1 TYR A 23 -13.115 -0.551 -2.677 1.00 0.00 C ATOM 300 CE2 TYR A 23 -13.892 -0.846 -0.399 1.00 0.00 C ATOM 301 CZ TYR A 23 -14.130 -0.900 -1.778 1.00 0.00 C ATOM 302 OH TYR A 23 -15.364 -1.297 -2.251 1.00 0.00 O ATOM 0 H TYR A 23 -9.800 1.438 -2.592 1.00 0.00 H new ATOM 0 HA TYR A 23 -10.862 2.382 0.028 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -9.486 -0.217 -0.816 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -10.188 0.093 0.760 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -11.080 0.120 -2.891 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -12.457 -0.405 1.145 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -13.298 -0.592 -3.741 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -14.675 -1.114 0.295 1.00 0.00 H new ATOM 0 HH TYR A 23 -15.953 -1.505 -1.495 1.00 0.00 H new ATOM 312 N PRO A 24 -8.685 2.911 1.130 1.00 0.00 N ATOM 313 CA PRO A 24 -7.433 3.371 1.753 1.00 0.00 C ATOM 314 C PRO A 24 -6.751 2.211 2.482 1.00 0.00 C ATOM 315 O PRO A 24 -5.552 2.210 2.687 1.00 0.00 O ATOM 316 CB PRO A 24 -7.896 4.444 2.741 1.00 0.00 C ATOM 317 CG PRO A 24 -9.384 4.145 3.044 1.00 0.00 C ATOM 318 CD PRO A 24 -9.901 3.263 1.892 1.00 0.00 C ATOM 0 HA PRO A 24 -6.706 3.750 1.035 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -7.300 4.415 3.653 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -7.779 5.441 2.315 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.489 3.633 4.001 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.958 5.069 3.112 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -10.407 2.374 2.268 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -10.619 3.799 1.271 1.00 0.00 H new ATOM 326 N ASN A 25 -7.506 1.219 2.873 1.00 0.00 N ATOM 327 CA ASN A 25 -6.904 0.056 3.584 1.00 0.00 C ATOM 328 C ASN A 25 -5.731 -0.485 2.763 1.00 0.00 C ATOM 329 O ASN A 25 -5.901 -1.327 1.902 1.00 0.00 O ATOM 330 CB ASN A 25 -7.956 -1.041 3.751 1.00 0.00 C ATOM 331 CG ASN A 25 -8.518 -1.001 5.174 1.00 0.00 C ATOM 332 OD1 ASN A 25 -8.305 -0.048 5.897 1.00 0.00 O ATOM 333 ND2 ASN A 25 -9.231 -2.004 5.609 1.00 0.00 N ATOM 0 H ASN A 25 -8.514 1.165 2.730 1.00 0.00 H new ATOM 0 HA ASN A 25 -6.551 0.371 4.566 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.760 -0.901 3.028 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -7.513 -2.017 3.551 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -9.610 -1.988 6.556 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -9.410 -2.804 5.002 1.00 0.00 H new ATOM 340 N ALA A 26 -4.544 -0.005 3.017 1.00 0.00 N ATOM 341 CA ALA A 26 -3.367 -0.492 2.243 1.00 0.00 C ATOM 342 C ALA A 26 -2.203 -0.782 3.192 1.00 0.00 C ATOM 343 O ALA A 26 -1.717 0.093 3.882 1.00 0.00 O ATOM 344 CB ALA A 26 -2.944 0.583 1.239 1.00 0.00 C ATOM 0 H ALA A 26 -4.339 0.701 3.724 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.637 -1.407 1.716 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.083 0.231 0.670 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.769 0.789 0.558 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.678 1.495 1.773 1.00 0.00 H new ATOM 350 N LYS A 27 -1.745 -2.004 3.227 1.00 0.00 N ATOM 351 CA LYS A 27 -0.605 -2.350 4.124 1.00 0.00 C ATOM 352 C LYS A 27 0.683 -2.392 3.301 1.00 0.00 C ATOM 353 O LYS A 27 0.765 -3.067 2.294 1.00 0.00 O ATOM 354 CB LYS A 27 -0.846 -3.719 4.759 1.00 0.00 C ATOM 355 CG LYS A 27 -2.160 -3.698 5.541 1.00 0.00 C ATOM 356 CD LYS A 27 -3.039 -4.864 5.087 1.00 0.00 C ATOM 357 CE LYS A 27 -4.385 -4.804 5.812 1.00 0.00 C ATOM 358 NZ LYS A 27 -5.252 -5.919 5.336 1.00 0.00 N ATOM 0 H LYS A 27 -2.111 -2.778 2.673 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.518 -1.600 4.910 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.883 -4.488 3.987 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -0.020 -3.974 5.423 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.961 -3.773 6.610 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -2.678 -2.753 5.378 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -3.193 -4.818 4.009 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.542 -5.811 5.298 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -4.234 -4.880 6.889 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -4.870 -3.846 5.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.168 -5.881 5.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -5.405 -5.827 4.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.789 -6.829 5.537 1.00 0.00 H new ATOM 372 N CYS A 28 1.689 -1.675 3.717 1.00 0.00 N ATOM 373 CA CYS A 28 2.967 -1.675 2.952 1.00 0.00 C ATOM 374 C CYS A 28 3.900 -2.752 3.505 1.00 0.00 C ATOM 375 O CYS A 28 4.389 -2.654 4.614 1.00 0.00 O ATOM 376 CB CYS A 28 3.637 -0.306 3.081 1.00 0.00 C ATOM 377 SG CYS A 28 5.272 -0.360 2.308 1.00 0.00 S ATOM 0 H CYS A 28 1.682 -1.090 4.552 1.00 0.00 H new ATOM 0 HA CYS A 28 2.759 -1.883 1.903 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.023 0.458 2.604 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.729 -0.032 4.132 1.00 0.00 H new ATOM 382 N MET A 29 4.154 -3.778 2.741 1.00 0.00 N ATOM 383 CA MET A 29 5.058 -4.858 3.221 1.00 0.00 C ATOM 384 C MET A 29 6.202 -5.049 2.221 1.00 0.00 C ATOM 385 O MET A 29 5.987 -5.216 1.037 1.00 0.00 O ATOM 386 CB MET A 29 4.270 -6.163 3.352 1.00 0.00 C ATOM 387 CG MET A 29 4.828 -6.981 4.518 1.00 0.00 C ATOM 388 SD MET A 29 3.703 -8.349 4.892 1.00 0.00 S ATOM 389 CE MET A 29 4.757 -9.685 4.277 1.00 0.00 C ATOM 0 H MET A 29 3.774 -3.914 1.804 1.00 0.00 H new ATOM 0 HA MET A 29 5.468 -4.583 4.193 1.00 0.00 H new ATOM 0 HB2 MET A 29 3.214 -5.948 3.517 1.00 0.00 H new ATOM 0 HB3 MET A 29 4.338 -6.736 2.427 1.00 0.00 H new ATOM 0 HG2 MET A 29 5.815 -7.367 4.265 1.00 0.00 H new ATOM 0 HG3 MET A 29 4.949 -6.346 5.396 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.249 -10.640 4.412 1.00 0.00 H new ATOM 0 HE2 MET A 29 4.962 -9.529 3.218 1.00 0.00 H new ATOM 0 HE3 MET A 29 5.696 -9.692 4.831 1.00 0.00 H new ATOM 399 N ASN A 30 7.417 -5.031 2.695 1.00 0.00 N ATOM 400 CA ASN A 30 8.586 -5.221 1.788 1.00 0.00 C ATOM 401 C ASN A 30 8.434 -4.363 0.528 1.00 0.00 C ATOM 402 O ASN A 30 8.219 -4.871 -0.556 1.00 0.00 O ATOM 403 CB ASN A 30 8.680 -6.694 1.389 1.00 0.00 C ATOM 404 CG ASN A 30 8.989 -7.536 2.628 1.00 0.00 C ATOM 405 OD1 ASN A 30 8.532 -7.233 3.712 1.00 0.00 O ATOM 406 ND2 ASN A 30 9.753 -8.586 2.513 1.00 0.00 N ATOM 0 H ASN A 30 7.653 -4.892 3.678 1.00 0.00 H new ATOM 0 HA ASN A 30 9.492 -4.917 2.312 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.743 -7.021 0.938 1.00 0.00 H new ATOM 0 HB3 ASN A 30 9.459 -6.830 0.639 1.00 0.00 H new ATOM 0 HD21 ASN A 30 9.967 -9.153 3.333 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.137 -8.840 1.603 1.00 0.00 H new ATOM 413 N ARG A 31 8.564 -3.069 0.659 1.00 0.00 N ATOM 414 CA ARG A 31 8.448 -2.169 -0.529 1.00 0.00 C ATOM 415 C ARG A 31 7.338 -2.660 -1.463 1.00 0.00 C ATOM 416 O ARG A 31 7.476 -2.634 -2.670 1.00 0.00 O ATOM 417 CB ARG A 31 9.777 -2.154 -1.291 1.00 0.00 C ATOM 418 CG ARG A 31 10.936 -2.371 -0.315 1.00 0.00 C ATOM 419 CD ARG A 31 11.382 -3.833 -0.369 1.00 0.00 C ATOM 420 NE ARG A 31 12.831 -3.926 -0.030 1.00 0.00 N ATOM 421 CZ ARG A 31 13.682 -4.355 -0.921 1.00 0.00 C ATOM 422 NH1 ARG A 31 13.687 -3.839 -2.120 1.00 0.00 N ATOM 423 NH2 ARG A 31 14.528 -5.301 -0.613 1.00 0.00 N ATOM 0 H ARG A 31 8.747 -2.593 1.543 1.00 0.00 H new ATOM 0 HA ARG A 31 8.205 -1.164 -0.185 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.779 -2.934 -2.052 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.899 -1.203 -1.809 1.00 0.00 H new ATOM 0 HG2 ARG A 31 11.769 -1.716 -0.571 1.00 0.00 H new ATOM 0 HG3 ARG A 31 10.626 -2.111 0.697 1.00 0.00 H new ATOM 0 HD2 ARG A 31 10.795 -4.429 0.330 1.00 0.00 H new ATOM 0 HD3 ARG A 31 11.204 -4.242 -1.364 1.00 0.00 H new ATOM 0 HE ARG A 31 13.157 -3.654 0.898 1.00 0.00 H new ATOM 0 HH11 ARG A 31 13.026 -3.101 -2.360 1.00 0.00 H new ATOM 0 HH12 ARG A 31 14.352 -4.174 -2.817 1.00 0.00 H new ATOM 0 HH21 ARG A 31 14.523 -5.704 0.324 1.00 0.00 H new ATOM 0 HH22 ARG A 31 15.193 -5.637 -1.309 1.00 0.00 H new ATOM 437 N LYS A 32 6.238 -3.107 -0.921 1.00 0.00 N ATOM 438 CA LYS A 32 5.131 -3.594 -1.792 1.00 0.00 C ATOM 439 C LYS A 32 3.796 -3.063 -1.271 1.00 0.00 C ATOM 440 O LYS A 32 3.454 -3.243 -0.120 1.00 0.00 O ATOM 441 CB LYS A 32 5.106 -5.122 -1.780 1.00 0.00 C ATOM 442 CG LYS A 32 6.444 -5.659 -2.289 1.00 0.00 C ATOM 443 CD LYS A 32 6.219 -6.446 -3.581 1.00 0.00 C ATOM 444 CE LYS A 32 7.464 -6.345 -4.462 1.00 0.00 C ATOM 445 NZ LYS A 32 7.183 -5.448 -5.619 1.00 0.00 N ATOM 0 H LYS A 32 6.058 -3.156 0.082 1.00 0.00 H new ATOM 0 HA LYS A 32 5.291 -3.239 -2.810 1.00 0.00 H new ATOM 0 HB2 LYS A 32 4.917 -5.485 -0.770 1.00 0.00 H new ATOM 0 HB3 LYS A 32 4.293 -5.488 -2.407 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.134 -4.835 -2.468 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.901 -6.300 -1.535 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.007 -7.490 -3.351 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.352 -6.054 -4.112 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.302 -5.957 -3.883 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.753 -7.334 -4.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.030 -5.379 -6.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 6.395 -5.836 -6.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 6.928 -4.502 -5.271 1.00 0.00 H new ATOM 459 N CYS A 33 3.033 -2.416 -2.107 1.00 0.00 N ATOM 460 CA CYS A 33 1.720 -1.888 -1.648 1.00 0.00 C ATOM 461 C CYS A 33 0.725 -3.046 -1.549 1.00 0.00 C ATOM 462 O CYS A 33 -0.008 -3.330 -2.475 1.00 0.00 O ATOM 463 CB CYS A 33 1.200 -0.848 -2.645 1.00 0.00 C ATOM 464 SG CYS A 33 2.107 0.706 -2.435 1.00 0.00 S ATOM 0 H CYS A 33 3.261 -2.231 -3.084 1.00 0.00 H new ATOM 0 HA CYS A 33 1.837 -1.416 -0.672 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.320 -1.215 -3.664 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.134 -0.682 -2.489 1.00 0.00 H new ATOM 469 N LYS A 34 0.698 -3.717 -0.431 1.00 0.00 N ATOM 470 CA LYS A 34 -0.246 -4.859 -0.267 1.00 0.00 C ATOM 471 C LYS A 34 -1.570 -4.341 0.292 1.00 0.00 C ATOM 472 O LYS A 34 -1.825 -4.404 1.478 1.00 0.00 O ATOM 473 CB LYS A 34 0.355 -5.881 0.700 1.00 0.00 C ATOM 474 CG LYS A 34 1.616 -6.489 0.083 1.00 0.00 C ATOM 475 CD LYS A 34 1.243 -7.743 -0.711 1.00 0.00 C ATOM 476 CE LYS A 34 0.970 -8.897 0.255 1.00 0.00 C ATOM 477 NZ LYS A 34 1.355 -10.185 -0.388 1.00 0.00 N ATOM 0 H LYS A 34 1.289 -3.524 0.377 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.419 -5.334 -1.232 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.597 -5.401 1.649 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.371 -6.665 0.915 1.00 0.00 H new ATOM 0 HG2 LYS A 34 2.100 -5.763 -0.570 1.00 0.00 H new ATOM 0 HG3 LYS A 34 2.331 -6.741 0.866 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.361 -7.550 -1.322 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.051 -8.009 -1.392 1.00 0.00 H new ATOM 0 HE2 LYS A 34 1.535 -8.755 1.176 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -0.085 -8.915 0.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 1.169 -10.970 0.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 0.798 -10.320 -1.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 2.367 -10.165 -0.626 1.00 0.00 H new ATOM 491 N CYS A 35 -2.411 -3.818 -0.556 1.00 0.00 N ATOM 492 CA CYS A 35 -3.717 -3.283 -0.080 1.00 0.00 C ATOM 493 C CYS A 35 -4.825 -4.287 -0.403 1.00 0.00 C ATOM 494 O CYS A 35 -4.615 -5.247 -1.117 1.00 0.00 O ATOM 495 CB CYS A 35 -4.017 -1.952 -0.782 1.00 0.00 C ATOM 496 SG CYS A 35 -2.468 -1.095 -1.172 1.00 0.00 S ATOM 0 H CYS A 35 -2.250 -3.738 -1.560 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.670 -3.122 0.997 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.583 -2.133 -1.696 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.638 -1.325 -0.142 1.00 0.00 H new ATOM 501 N PHE A 36 -6.001 -4.074 0.118 1.00 0.00 N ATOM 502 CA PHE A 36 -7.120 -5.020 -0.163 1.00 0.00 C ATOM 503 C PHE A 36 -8.460 -4.304 0.020 1.00 0.00 C ATOM 504 O PHE A 36 -9.406 -4.544 -0.705 1.00 0.00 O ATOM 505 CB PHE A 36 -7.039 -6.205 0.802 1.00 0.00 C ATOM 506 CG PHE A 36 -6.080 -7.235 0.257 1.00 0.00 C ATOM 507 CD1 PHE A 36 -4.721 -7.171 0.585 1.00 0.00 C ATOM 508 CD2 PHE A 36 -6.551 -8.258 -0.576 1.00 0.00 C ATOM 509 CE1 PHE A 36 -3.832 -8.128 0.082 1.00 0.00 C ATOM 510 CE2 PHE A 36 -5.662 -9.215 -1.081 1.00 0.00 C ATOM 511 CZ PHE A 36 -4.303 -9.151 -0.751 1.00 0.00 C ATOM 0 H PHE A 36 -6.237 -3.289 0.725 1.00 0.00 H new ATOM 0 HA PHE A 36 -7.040 -5.378 -1.189 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -6.706 -5.866 1.783 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -8.026 -6.647 0.935 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -4.358 -6.382 1.227 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -7.600 -8.309 -0.829 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -2.783 -8.078 0.336 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -6.025 -10.002 -1.725 1.00 0.00 H new ATOM 0 HZ PHE A 36 -3.618 -9.890 -1.139 1.00 0.00 H new ATOM 521 N GLY A 37 -8.553 -3.429 0.983 1.00 0.00 N ATOM 522 CA GLY A 37 -9.834 -2.703 1.207 1.00 0.00 C ATOM 523 C GLY A 37 -10.987 -3.707 1.254 1.00 0.00 C ATOM 524 O GLY A 37 -11.856 -3.710 0.403 1.00 0.00 O ATOM 0 H GLY A 37 -7.798 -3.186 1.624 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -9.788 -2.142 2.140 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -9.999 -1.980 0.408 1.00 0.00 H new ATOM 528 N ARG A 38 -11.002 -4.562 2.241 1.00 0.00 N ATOM 529 CA ARG A 38 -12.097 -5.568 2.343 1.00 0.00 C ATOM 530 C ARG A 38 -13.282 -4.963 3.099 1.00 0.00 C ATOM 531 O ARG A 38 -13.732 -3.900 2.703 1.00 0.00 O ATOM 532 CB ARG A 38 -11.590 -6.800 3.095 1.00 0.00 C ATOM 533 CG ARG A 38 -10.236 -7.228 2.523 1.00 0.00 C ATOM 534 CD ARG A 38 -10.442 -8.367 1.523 1.00 0.00 C ATOM 535 NE ARG A 38 -11.037 -9.540 2.224 1.00 0.00 N ATOM 536 CZ ARG A 38 -10.499 -10.722 2.090 1.00 0.00 C ATOM 537 NH1 ARG A 38 -10.822 -11.476 1.076 1.00 0.00 N ATOM 538 NH2 ARG A 38 -9.635 -11.149 2.971 1.00 0.00 N ATOM 539 OXT ARG A 38 -13.721 -5.574 4.059 1.00 0.00 O ATOM 0 H ARG A 38 -10.302 -4.607 2.982 1.00 0.00 H new ATOM 0 HA ARG A 38 -12.416 -5.857 1.342 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -11.493 -6.576 4.157 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -12.308 -7.615 3.005 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -9.753 -6.383 2.033 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -9.575 -7.551 3.327 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -11.097 -8.042 0.715 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -9.490 -8.645 1.070 1.00 0.00 H new ATOM 0 HE ARG A 38 -11.864 -9.419 2.808 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -11.496 -11.142 0.387 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -10.401 -12.399 0.972 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -9.381 -10.559 3.763 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -9.214 -12.072 2.867 1.00 0.00 H new TER 553 ARG A 38