USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 256 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 1 CYS N :NH3+ -138:sc= 0.76 (180deg=0.159) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -2.73! C(o=-2.7!,f=-5.2!) USER MOD Single : A 10 HIS :FLIP no HD1:sc= -1.08 F(o=-2!,f=-1.1) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= -9.82! C(o=-9.8!,f=-13!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0.474 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS :FLIP no HE2:sc= -7.97! C(o=-8.9!,f=-8!) USER MOD Single : A 31 SER OG : rot 180:sc= 0.0486 USER MOD Single : A 33 HIS :FLIP no HD1:sc= -3.59 F(o=-4.2!,f=-3.6) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.287 0.047 -0.126 1.00 0.00 N ATOM 2 CA CYS A 1 2.105 0.040 -1.332 1.00 0.00 C ATOM 3 C CYS A 1 2.729 -1.334 -1.560 1.00 0.00 C ATOM 4 O CYS A 1 2.872 -2.124 -0.626 1.00 0.00 O ATOM 5 CB CYS A 1 3.203 1.102 -1.235 1.00 0.00 C ATOM 6 SG CYS A 1 3.981 1.218 0.408 1.00 0.00 S ATOM 0 H1 CYS A 1 0.407 0.571 -0.307 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.059 -0.931 0.144 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.811 0.506 0.646 1.00 0.00 H new ATOM 0 HA CYS A 1 1.459 0.270 -2.179 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.973 0.882 -1.975 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.779 2.072 -1.494 1.00 0.00 H new ATOM 11 N TYR A 2 3.098 -1.611 -2.805 1.00 0.00 N ATOM 12 CA TYR A 2 3.704 -2.889 -3.156 1.00 0.00 C ATOM 13 C TYR A 2 5.209 -2.866 -2.904 1.00 0.00 C ATOM 14 O TYR A 2 5.848 -1.814 -2.904 1.00 0.00 O ATOM 15 CB TYR A 2 3.427 -3.224 -4.622 1.00 0.00 C ATOM 16 CG TYR A 2 2.712 -4.542 -4.818 1.00 0.00 C ATOM 17 CD1 TYR A 2 1.613 -4.881 -4.037 1.00 0.00 C ATOM 18 CD2 TYR A 2 3.135 -5.448 -5.783 1.00 0.00 C ATOM 19 CE1 TYR A 2 0.957 -6.084 -4.212 1.00 0.00 C ATOM 20 CE2 TYR A 2 2.483 -6.652 -5.965 1.00 0.00 C ATOM 21 CZ TYR A 2 1.395 -6.966 -5.177 1.00 0.00 C ATOM 22 OH TYR A 2 0.745 -8.165 -5.355 1.00 0.00 O ATOM 0 H TYR A 2 2.988 -0.967 -3.588 1.00 0.00 H new ATOM 0 HA TYR A 2 3.259 -3.658 -2.524 1.00 0.00 H new ATOM 0 HB2 TYR A 2 2.828 -2.426 -5.061 1.00 0.00 H new ATOM 0 HB3 TYR A 2 4.372 -3.249 -5.165 1.00 0.00 H new ATOM 0 HD1 TYR A 2 1.266 -4.192 -3.281 1.00 0.00 H new ATOM 0 HD2 TYR A 2 3.987 -5.207 -6.401 1.00 0.00 H new ATOM 0 HE1 TYR A 2 0.105 -6.332 -3.596 1.00 0.00 H new ATOM 0 HE2 TYR A 2 2.823 -7.344 -6.721 1.00 0.00 H new ATOM 0 HH TYR A 2 1.179 -8.669 -6.075 1.00 0.00 H new ATOM 32 N PRO A 3 5.789 -4.055 -2.683 1.00 0.00 N ATOM 33 CA PRO A 3 7.225 -4.200 -2.426 1.00 0.00 C ATOM 34 C PRO A 3 8.068 -3.908 -3.663 1.00 0.00 C ATOM 35 O PRO A 3 8.500 -4.824 -4.361 1.00 0.00 O ATOM 36 CB PRO A 3 7.366 -5.668 -2.016 1.00 0.00 C ATOM 37 CG PRO A 3 6.208 -6.353 -2.657 1.00 0.00 C ATOM 38 CD PRO A 3 5.088 -5.350 -2.667 1.00 0.00 C ATOM 0 HA PRO A 3 7.577 -3.497 -1.671 1.00 0.00 H new ATOM 0 HB2 PRO A 3 8.313 -6.086 -2.359 1.00 0.00 H new ATOM 0 HB3 PRO A 3 7.342 -5.780 -0.932 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.455 -6.672 -3.669 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.926 -7.247 -2.101 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.448 -5.471 -3.541 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.450 -5.451 -1.789 1.00 0.00 H new ATOM 46 N GLY A 4 8.298 -2.626 -3.928 1.00 0.00 N ATOM 47 CA GLY A 4 9.089 -2.237 -5.081 1.00 0.00 C ATOM 48 C GLY A 4 8.411 -1.167 -5.914 1.00 0.00 C ATOM 49 O GLY A 4 8.822 -0.900 -7.043 1.00 0.00 O ATOM 0 H GLY A 4 7.951 -1.850 -3.365 1.00 0.00 H new ATOM 0 HA2 GLY A 4 10.060 -1.871 -4.746 1.00 0.00 H new ATOM 0 HA3 GLY A 4 9.276 -3.113 -5.702 1.00 0.00 H new ATOM 53 N GLN A 5 7.371 -0.556 -5.357 1.00 0.00 N ATOM 54 CA GLN A 5 6.634 0.489 -6.059 1.00 0.00 C ATOM 55 C GLN A 5 7.420 1.796 -6.068 1.00 0.00 C ATOM 56 O GLN A 5 8.273 2.042 -5.215 1.00 0.00 O ATOM 57 CB GLN A 5 5.268 0.705 -5.405 1.00 0.00 C ATOM 58 CG GLN A 5 4.354 -0.506 -5.490 1.00 0.00 C ATOM 59 CD GLN A 5 2.891 -0.126 -5.602 1.00 0.00 C ATOM 60 OE1 GLN A 5 2.308 0.426 -4.669 1.00 0.00 O ATOM 61 NE2 GLN A 5 2.288 -0.421 -6.748 1.00 0.00 N ATOM 0 H GLN A 5 7.019 -0.766 -4.423 1.00 0.00 H new ATOM 0 HA GLN A 5 6.488 0.167 -7.090 1.00 0.00 H new ATOM 0 HB2 GLN A 5 5.414 0.967 -4.357 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.777 1.554 -5.880 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.636 -1.109 -6.353 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.497 -1.127 -4.606 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.809 -0.879 -7.496 1.00 0.00 H new ATOM 0 HE22 GLN A 5 1.304 -0.190 -6.881 1.00 0.00 H new ATOM 70 N PRO A 6 7.127 2.656 -7.055 1.00 0.00 N ATOM 71 CA PRO A 6 7.795 3.953 -7.198 1.00 0.00 C ATOM 72 C PRO A 6 7.404 4.932 -6.097 1.00 0.00 C ATOM 73 O PRO A 6 6.434 5.677 -6.230 1.00 0.00 O ATOM 74 CB PRO A 6 7.305 4.456 -8.559 1.00 0.00 C ATOM 75 CG PRO A 6 5.996 3.774 -8.765 1.00 0.00 C ATOM 76 CD PRO A 6 6.121 2.429 -8.105 1.00 0.00 C ATOM 0 HA PRO A 6 8.879 3.863 -7.126 1.00 0.00 H new ATOM 0 HB2 PRO A 6 7.192 5.540 -8.563 1.00 0.00 H new ATOM 0 HB3 PRO A 6 8.011 4.206 -9.351 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.182 4.350 -8.325 1.00 0.00 H new ATOM 0 HG3 PRO A 6 5.774 3.668 -9.827 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.171 2.097 -7.686 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.443 1.663 -8.811 1.00 0.00 H new ATOM 84 N GLY A 7 8.166 4.925 -5.007 1.00 0.00 N ATOM 85 CA GLY A 7 7.883 5.817 -3.898 1.00 0.00 C ATOM 86 C GLY A 7 7.907 5.105 -2.560 1.00 0.00 C ATOM 87 O GLY A 7 8.203 5.712 -1.530 1.00 0.00 O ATOM 0 H GLY A 7 8.974 4.317 -4.873 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.615 6.625 -3.889 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.905 6.275 -4.045 1.00 0.00 H new ATOM 91 N CYS A 8 7.593 3.814 -2.574 1.00 0.00 N ATOM 92 CA CYS A 8 7.578 3.017 -1.353 1.00 0.00 C ATOM 93 C CYS A 8 8.899 2.277 -1.169 1.00 0.00 C ATOM 94 O CYS A 8 9.740 2.254 -2.067 1.00 0.00 O ATOM 95 CB CYS A 8 6.420 2.017 -1.386 1.00 0.00 C ATOM 96 SG CYS A 8 5.929 1.393 0.254 1.00 0.00 S ATOM 0 H CYS A 8 7.345 3.297 -3.418 1.00 0.00 H new ATOM 0 HA CYS A 8 7.441 3.694 -0.509 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.558 2.491 -1.856 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.701 1.172 -2.015 1.00 0.00 H new ATOM 101 N GLY A 9 9.074 1.671 0.001 1.00 0.00 N ATOM 102 CA GLY A 9 10.295 0.937 0.282 1.00 0.00 C ATOM 103 C GLY A 9 10.339 0.407 1.701 1.00 0.00 C ATOM 104 O GLY A 9 9.399 0.598 2.473 1.00 0.00 O ATOM 0 H GLY A 9 8.392 1.675 0.760 1.00 0.00 H new ATOM 0 HA2 GLY A 9 10.384 0.105 -0.416 1.00 0.00 H new ATOM 0 HA3 GLY A 9 11.153 1.587 0.114 1.00 0.00 H new ATOM 108 N HIS A 10 11.434 -0.263 2.047 1.00 0.00 N ATOM 109 CA HIS A 10 11.597 -0.824 3.383 1.00 0.00 C ATOM 110 C HIS A 10 11.733 0.283 4.424 1.00 0.00 C ATOM 111 O HIS A 10 12.632 1.120 4.343 1.00 0.00 O ATOM 112 CB HIS A 10 12.823 -1.737 3.430 1.00 0.00 C ATOM 113 CG HIS A 10 14.114 -0.998 3.606 1.00 0.00 C ATOM 114 ND1 HIS A 10 14.620 0.070 2.945 1.00 0.00 N flip ATOM 115 CD2 HIS A 10 15.053 -1.340 4.555 1.00 0.00 C flip ATOM 116 CE1 HIS A 10 15.843 0.351 3.503 1.00 0.00 C flip ATOM 117 NE2 HIS A 10 16.081 -0.513 4.472 1.00 0.00 N flip ATOM 0 H HIS A 10 12.221 -0.430 1.420 1.00 0.00 H new ATOM 0 HA HIS A 10 10.708 -1.410 3.615 1.00 0.00 H new ATOM 0 HB2 HIS A 10 12.706 -2.447 4.249 1.00 0.00 H new ATOM 0 HB3 HIS A 10 12.869 -2.318 2.509 1.00 0.00 H new ATOM 0 HD2 HIS A 10 14.963 -2.156 5.257 1.00 0.00 H new ATOM 0 HE1 HIS A 10 16.503 1.150 3.198 1.00 0.00 H new ATOM 0 HE2 HIS A 10 16.916 -0.538 5.057 1.00 0.00 H new ATOM 125 N CYS A 11 10.833 0.282 5.402 1.00 0.00 N ATOM 126 CA CYS A 11 10.850 1.286 6.459 1.00 0.00 C ATOM 127 C CYS A 11 12.120 1.171 7.297 1.00 0.00 C ATOM 128 O CYS A 11 12.819 0.159 7.249 1.00 0.00 O ATOM 129 CB CYS A 11 9.620 1.135 7.355 1.00 0.00 C ATOM 130 SG CYS A 11 9.480 -0.494 8.158 1.00 0.00 S ATOM 0 H CYS A 11 10.082 -0.404 5.484 1.00 0.00 H new ATOM 0 HA CYS A 11 10.831 2.270 5.991 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.648 1.906 8.125 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.725 1.312 6.758 1.00 0.00 H new ATOM 135 N SER A 12 12.412 2.216 8.065 1.00 0.00 N ATOM 136 CA SER A 12 13.599 2.235 8.912 1.00 0.00 C ATOM 137 C SER A 12 13.387 3.135 10.125 1.00 0.00 C ATOM 138 O SER A 12 12.679 4.140 10.050 1.00 0.00 O ATOM 139 CB SER A 12 14.813 2.714 8.113 1.00 0.00 C ATOM 140 OG SER A 12 14.650 4.057 7.693 1.00 0.00 O ATOM 0 H SER A 12 11.843 3.061 8.118 1.00 0.00 H new ATOM 0 HA SER A 12 13.781 1.219 9.263 1.00 0.00 H new ATOM 0 HB2 SER A 12 15.711 2.627 8.724 1.00 0.00 H new ATOM 0 HB3 SER A 12 14.956 2.073 7.243 1.00 0.00 H new ATOM 0 HG SER A 12 15.440 4.339 7.186 1.00 0.00 H new ATOM 146 N ARG A 13 14.006 2.768 11.242 1.00 0.00 N ATOM 147 CA ARG A 13 13.885 3.541 12.473 1.00 0.00 C ATOM 148 C ARG A 13 13.911 5.038 12.179 1.00 0.00 C ATOM 149 O ARG A 13 14.593 5.505 11.267 1.00 0.00 O ATOM 150 CB ARG A 13 15.015 3.180 13.440 1.00 0.00 C ATOM 151 CG ARG A 13 14.867 1.801 14.061 1.00 0.00 C ATOM 152 CD ARG A 13 13.714 1.757 15.052 1.00 0.00 C ATOM 153 NE ARG A 13 14.037 0.961 16.233 1.00 0.00 N ATOM 154 CZ ARG A 13 14.031 -0.368 16.248 1.00 0.00 C ATOM 155 NH1 ARG A 13 13.720 -1.045 15.151 1.00 0.00 N ATOM 156 NH2 ARG A 13 14.337 -1.021 17.361 1.00 0.00 N ATOM 0 H ARG A 13 14.597 1.940 11.320 1.00 0.00 H new ATOM 0 HA ARG A 13 12.929 3.295 12.935 1.00 0.00 H new ATOM 0 HB2 ARG A 13 15.966 3.230 12.909 1.00 0.00 H new ATOM 0 HB3 ARG A 13 15.054 3.925 14.235 1.00 0.00 H new ATOM 0 HG2 ARG A 13 14.702 1.063 13.276 1.00 0.00 H new ATOM 0 HG3 ARG A 13 15.793 1.527 14.566 1.00 0.00 H new ATOM 0 HD2 ARG A 13 13.460 2.772 15.357 1.00 0.00 H new ATOM 0 HD3 ARG A 13 12.833 1.341 14.564 1.00 0.00 H new ATOM 0 HE ARG A 13 14.281 1.452 17.093 1.00 0.00 H new ATOM 0 HH11 ARG A 13 13.485 -0.546 14.293 1.00 0.00 H new ATOM 0 HH12 ARG A 13 13.716 -2.065 15.165 1.00 0.00 H new ATOM 0 HH21 ARG A 13 14.577 -0.503 18.206 1.00 0.00 H new ATOM 0 HH22 ARG A 13 14.332 -2.041 17.372 1.00 0.00 H new ATOM 170 N PRO A 14 13.149 5.809 12.969 1.00 0.00 N ATOM 171 CA PRO A 14 12.333 5.264 14.058 1.00 0.00 C ATOM 172 C PRO A 14 11.149 4.452 13.543 1.00 0.00 C ATOM 173 O PRO A 14 10.228 4.135 14.295 1.00 0.00 O ATOM 174 CB PRO A 14 11.844 6.514 14.794 1.00 0.00 C ATOM 175 CG PRO A 14 11.872 7.594 13.769 1.00 0.00 C ATOM 176 CD PRO A 14 13.027 7.273 12.860 1.00 0.00 C ATOM 0 HA PRO A 14 12.898 4.576 14.687 1.00 0.00 H new ATOM 0 HB2 PRO A 14 10.839 6.371 15.191 1.00 0.00 H new ATOM 0 HB3 PRO A 14 12.490 6.754 15.639 1.00 0.00 H new ATOM 0 HG2 PRO A 14 10.935 7.628 13.213 1.00 0.00 H new ATOM 0 HG3 PRO A 14 12.002 8.571 14.235 1.00 0.00 H new ATOM 0 HD2 PRO A 14 12.830 7.585 11.834 1.00 0.00 H new ATOM 0 HD3 PRO A 14 13.940 7.777 13.177 1.00 0.00 H new ATOM 184 N ASN A 15 11.180 4.119 12.257 1.00 0.00 N ATOM 185 CA ASN A 15 10.108 3.343 11.643 1.00 0.00 C ATOM 186 C ASN A 15 10.320 1.849 11.867 1.00 0.00 C ATOM 187 O ASN A 15 11.454 1.368 11.884 1.00 0.00 O ATOM 188 CB ASN A 15 10.031 3.640 10.143 1.00 0.00 C ATOM 189 CG ASN A 15 10.339 5.090 9.824 1.00 0.00 C ATOM 190 OD1 ASN A 15 10.125 5.978 10.649 1.00 0.00 O ATOM 191 ND2 ASN A 15 10.845 5.336 8.621 1.00 0.00 N ATOM 0 H ASN A 15 11.935 4.374 11.620 1.00 0.00 H new ATOM 0 HA ASN A 15 9.168 3.632 12.113 1.00 0.00 H new ATOM 0 HB2 ASN A 15 10.733 2.997 9.612 1.00 0.00 H new ATOM 0 HB3 ASN A 15 9.034 3.394 9.777 1.00 0.00 H new ATOM 0 HD21 ASN A 15 11.073 6.292 8.349 1.00 0.00 H new ATOM 0 HD22 ASN A 15 11.006 4.568 7.969 1.00 0.00 H new ATOM 198 N TYR A 16 9.223 1.121 12.038 1.00 0.00 N ATOM 199 CA TYR A 16 9.288 -0.318 12.263 1.00 0.00 C ATOM 200 C TYR A 16 8.130 -1.031 11.572 1.00 0.00 C ATOM 201 O TYR A 16 7.347 -0.413 10.850 1.00 0.00 O ATOM 202 CB TYR A 16 9.268 -0.623 13.762 1.00 0.00 C ATOM 203 CG TYR A 16 7.928 -0.366 14.414 1.00 0.00 C ATOM 204 CD1 TYR A 16 7.504 0.928 14.689 1.00 0.00 C ATOM 205 CD2 TYR A 16 7.087 -1.418 14.756 1.00 0.00 C ATOM 206 CE1 TYR A 16 6.281 1.167 15.285 1.00 0.00 C ATOM 207 CE2 TYR A 16 5.861 -1.188 15.350 1.00 0.00 C ATOM 208 CZ TYR A 16 5.463 0.106 15.613 1.00 0.00 C ATOM 209 OH TYR A 16 4.244 0.340 16.207 1.00 0.00 O ATOM 0 H TYR A 16 8.278 1.504 12.025 1.00 0.00 H new ATOM 0 HA TYR A 16 10.222 -0.684 11.837 1.00 0.00 H new ATOM 0 HB2 TYR A 16 9.543 -1.666 13.916 1.00 0.00 H new ATOM 0 HB3 TYR A 16 10.026 -0.017 14.258 1.00 0.00 H new ATOM 0 HD1 TYR A 16 8.141 1.761 14.432 1.00 0.00 H new ATOM 0 HD2 TYR A 16 7.397 -2.433 14.554 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.967 2.179 15.493 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.218 -2.017 15.607 1.00 0.00 H new ATOM 0 HH TYR A 16 3.791 -0.513 16.372 1.00 0.00 H new ATOM 219 N CYS A 17 8.026 -2.336 11.800 1.00 0.00 N ATOM 220 CA CYS A 17 6.964 -3.135 11.201 1.00 0.00 C ATOM 221 C CYS A 17 5.744 -3.192 12.116 1.00 0.00 C ATOM 222 O CYS A 17 5.873 -3.367 13.327 1.00 0.00 O ATOM 223 CB CYS A 17 7.465 -4.552 10.912 1.00 0.00 C ATOM 224 SG CYS A 17 8.040 -4.803 9.202 1.00 0.00 S ATOM 0 H CYS A 17 8.665 -2.863 12.396 1.00 0.00 H new ATOM 0 HA CYS A 17 6.672 -2.662 10.264 1.00 0.00 H new ATOM 0 HB2 CYS A 17 8.281 -4.784 11.596 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.663 -5.259 11.122 1.00 0.00 H new ATOM 229 N GLU A 18 4.562 -3.043 11.527 1.00 0.00 N ATOM 230 CA GLU A 18 3.320 -3.077 12.289 1.00 0.00 C ATOM 231 C GLU A 18 2.191 -3.686 11.462 1.00 0.00 C ATOM 232 O GLU A 18 1.776 -3.124 10.449 1.00 0.00 O ATOM 233 CB GLU A 18 2.933 -1.666 12.740 1.00 0.00 C ATOM 234 CG GLU A 18 1.949 -1.646 13.897 1.00 0.00 C ATOM 235 CD GLU A 18 2.089 -2.853 14.804 1.00 0.00 C ATOM 236 OE1 GLU A 18 2.783 -2.742 15.836 1.00 0.00 O ATOM 237 OE2 GLU A 18 1.505 -3.909 14.481 1.00 0.00 O ATOM 0 H GLU A 18 4.439 -2.898 10.525 1.00 0.00 H new ATOM 0 HA GLU A 18 3.480 -3.701 13.169 1.00 0.00 H new ATOM 0 HB2 GLU A 18 3.834 -1.127 13.031 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.499 -1.130 11.896 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.099 -0.738 14.481 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.933 -1.608 13.504 1.00 0.00 H new ATOM 244 N GLY A 19 1.698 -4.840 11.903 1.00 0.00 N ATOM 245 CA GLY A 19 0.623 -5.506 11.193 1.00 0.00 C ATOM 246 C GLY A 19 -0.727 -5.287 11.846 1.00 0.00 C ATOM 247 O GLY A 19 -1.727 -5.875 11.435 1.00 0.00 O ATOM 0 H GLY A 19 2.024 -5.325 12.739 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.590 -5.142 10.166 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.831 -6.575 11.145 1.00 0.00 H new ATOM 251 N ALA A 20 -0.757 -4.438 12.869 1.00 0.00 N ATOM 252 CA ALA A 20 -1.994 -4.143 13.580 1.00 0.00 C ATOM 253 C ALA A 20 -2.223 -2.638 13.682 1.00 0.00 C ATOM 254 O ALA A 20 -3.093 -2.086 13.009 1.00 0.00 O ATOM 255 CB ALA A 20 -1.969 -4.770 14.966 1.00 0.00 C ATOM 0 H ALA A 20 0.062 -3.943 13.223 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.821 -4.573 13.014 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.899 -4.541 15.486 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.861 -5.851 14.875 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.129 -4.368 15.532 1.00 0.00 H new ATOM 261 N ARG A 21 -1.437 -1.981 14.529 1.00 0.00 N ATOM 262 CA ARG A 21 -1.555 -0.541 14.720 1.00 0.00 C ATOM 263 C ARG A 21 -0.296 0.027 15.369 1.00 0.00 C ATOM 264 O ARG A 21 0.342 -0.631 16.192 1.00 0.00 O ATOM 265 CB ARG A 21 -2.776 -0.218 15.583 1.00 0.00 C ATOM 266 CG ARG A 21 -3.742 0.758 14.931 1.00 0.00 C ATOM 267 CD ARG A 21 -5.159 0.569 15.449 1.00 0.00 C ATOM 268 NE ARG A 21 -6.003 -0.137 14.489 1.00 0.00 N ATOM 269 CZ ARG A 21 -7.312 -0.301 14.643 1.00 0.00 C ATOM 270 NH1 ARG A 21 -7.924 0.188 15.713 1.00 0.00 N ATOM 271 NH2 ARG A 21 -8.013 -0.955 13.726 1.00 0.00 N ATOM 0 H ARG A 21 -0.712 -2.423 15.094 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.678 -0.079 13.740 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.305 -1.144 15.809 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.439 0.197 16.533 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.416 1.780 15.126 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.727 0.619 13.850 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.131 0.012 16.386 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -5.597 1.542 15.670 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.563 -0.525 13.655 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -7.389 0.692 16.421 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -8.929 0.060 15.828 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -7.547 -1.333 12.901 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -9.018 -1.080 13.846 1.00 0.00 H new ATOM 285 N CYS A 22 0.057 1.251 14.992 1.00 0.00 N ATOM 286 CA CYS A 22 1.239 1.908 15.536 1.00 0.00 C ATOM 287 C CYS A 22 1.164 1.992 17.057 1.00 0.00 C ATOM 288 O CYS A 22 0.090 2.186 17.625 1.00 0.00 O ATOM 289 CB CYS A 22 1.387 3.311 14.943 1.00 0.00 C ATOM 290 SG CYS A 22 1.438 3.347 13.122 1.00 0.00 S ATOM 0 H CYS A 22 -0.459 1.808 14.311 1.00 0.00 H new ATOM 0 HA CYS A 22 2.111 1.313 15.266 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.556 3.928 15.285 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.300 3.763 15.330 1.00 0.00 H new ATOM 295 N GLU A 23 2.312 1.846 17.710 1.00 0.00 N ATOM 296 CA GLU A 23 2.376 1.905 19.166 1.00 0.00 C ATOM 297 C GLU A 23 2.136 3.327 19.664 1.00 0.00 C ATOM 298 O GLU A 23 2.183 4.283 18.890 1.00 0.00 O ATOM 299 CB GLU A 23 3.734 1.402 19.661 1.00 0.00 C ATOM 300 CG GLU A 23 3.914 -0.100 19.520 1.00 0.00 C ATOM 301 CD GLU A 23 3.957 -0.811 20.859 1.00 0.00 C ATOM 302 OE1 GLU A 23 2.985 -1.524 21.183 1.00 0.00 O ATOM 303 OE2 GLU A 23 4.963 -0.654 21.582 1.00 0.00 O ATOM 0 H GLU A 23 3.210 1.686 17.254 1.00 0.00 H new ATOM 0 HA GLU A 23 1.592 1.261 19.564 1.00 0.00 H new ATOM 0 HB2 GLU A 23 4.524 1.908 19.106 1.00 0.00 H new ATOM 0 HB3 GLU A 23 3.854 1.677 20.709 1.00 0.00 H new ATOM 0 HG2 GLU A 23 3.097 -0.506 18.924 1.00 0.00 H new ATOM 0 HG3 GLU A 23 4.837 -0.302 18.976 1.00 0.00 H new ATOM 310 N SER A 24 1.878 3.458 20.961 1.00 0.00 N ATOM 311 CA SER A 24 1.626 4.763 21.562 1.00 0.00 C ATOM 312 C SER A 24 2.801 5.707 21.324 1.00 0.00 C ATOM 313 O SER A 24 3.757 5.734 22.098 1.00 0.00 O ATOM 314 CB SER A 24 1.372 4.615 23.064 1.00 0.00 C ATOM 315 OG SER A 24 0.387 3.629 23.320 1.00 0.00 O ATOM 0 H SER A 24 1.838 2.677 21.616 1.00 0.00 H new ATOM 0 HA SER A 24 0.740 5.188 21.090 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.300 4.346 23.568 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.050 5.571 23.478 1.00 0.00 H new ATOM 0 HG SER A 24 0.244 3.552 24.287 1.00 0.00 H new ATOM 321 N GLY A 25 2.722 6.480 20.246 1.00 0.00 N ATOM 322 CA GLY A 25 3.784 7.415 19.924 1.00 0.00 C ATOM 323 C GLY A 25 4.187 7.354 18.464 1.00 0.00 C ATOM 324 O GLY A 25 4.763 8.303 17.931 1.00 0.00 O ATOM 0 H GLY A 25 1.941 6.476 19.590 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.459 8.427 20.166 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.653 7.202 20.547 1.00 0.00 H new ATOM 328 N PHE A 26 3.885 6.235 17.815 1.00 0.00 N ATOM 329 CA PHE A 26 4.223 6.052 16.408 1.00 0.00 C ATOM 330 C PHE A 26 3.044 6.425 15.513 1.00 0.00 C ATOM 331 O PHE A 26 1.905 6.515 15.973 1.00 0.00 O ATOM 332 CB PHE A 26 4.639 4.603 16.145 1.00 0.00 C ATOM 333 CG PHE A 26 5.916 4.212 16.832 1.00 0.00 C ATOM 334 CD1 PHE A 26 5.929 3.925 18.187 1.00 0.00 C ATOM 335 CD2 PHE A 26 7.103 4.133 16.122 1.00 0.00 C ATOM 336 CE1 PHE A 26 7.103 3.565 18.822 1.00 0.00 C ATOM 337 CE2 PHE A 26 8.280 3.772 16.752 1.00 0.00 C ATOM 338 CZ PHE A 26 8.280 3.489 18.103 1.00 0.00 C ATOM 0 H PHE A 26 3.407 5.441 18.241 1.00 0.00 H new ATOM 0 HA PHE A 26 5.059 6.711 16.172 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.840 3.939 16.475 1.00 0.00 H new ATOM 0 HB3 PHE A 26 4.754 4.455 15.071 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.012 3.983 18.754 1.00 0.00 H new ATOM 0 HD2 PHE A 26 7.109 4.356 15.065 1.00 0.00 H new ATOM 0 HE1 PHE A 26 7.100 3.343 19.879 1.00 0.00 H new ATOM 0 HE2 PHE A 26 9.199 3.712 16.187 1.00 0.00 H new ATOM 0 HZ PHE A 26 9.199 3.209 18.597 1.00 0.00 H new ATOM 348 N HIS A 27 3.326 6.642 14.232 1.00 0.00 N ATOM 349 CA HIS A 27 2.290 7.005 13.272 1.00 0.00 C ATOM 350 C HIS A 27 2.320 6.075 12.063 1.00 0.00 C ATOM 351 O HIS A 27 3.389 5.690 11.590 1.00 0.00 O ATOM 352 CB HIS A 27 2.470 8.455 12.820 1.00 0.00 C ATOM 353 CG HIS A 27 3.903 8.852 12.640 1.00 0.00 C ATOM 354 ND1 HIS A 27 4.757 8.642 11.611 1.00 0.00 N flip ATOM 355 CD2 HIS A 27 4.615 9.553 13.591 1.00 0.00 C flip ATOM 356 CE1 HIS A 27 5.957 9.215 11.955 1.00 0.00 C flip ATOM 357 NE2 HIS A 27 5.845 9.758 13.154 1.00 0.00 N flip ATOM 0 H HIS A 27 4.263 6.573 13.835 1.00 0.00 H new ATOM 0 HA HIS A 27 1.322 6.903 13.763 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.940 8.602 11.879 1.00 0.00 H new ATOM 0 HB3 HIS A 27 2.008 9.116 13.553 1.00 0.00 H new ATOM 0 HD1 HIS A 27 4.548 8.150 10.742 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.228 9.883 14.544 1.00 0.00 H new ATOM 0 HE1 HIS A 27 6.848 9.221 11.344 1.00 0.00 H new ATOM 365 N ASP A 28 1.140 5.718 11.569 1.00 0.00 N ATOM 366 CA ASP A 28 1.030 4.833 10.415 1.00 0.00 C ATOM 367 C ASP A 28 1.600 5.497 9.165 1.00 0.00 C ATOM 368 O ASP A 28 1.062 6.491 8.677 1.00 0.00 O ATOM 369 CB ASP A 28 -0.430 4.444 10.180 1.00 0.00 C ATOM 370 CG ASP A 28 -0.670 3.913 8.781 1.00 0.00 C ATOM 371 OD1 ASP A 28 0.306 3.475 8.136 1.00 0.00 O ATOM 372 OD2 ASP A 28 -1.834 3.934 8.330 1.00 0.00 O ATOM 0 H ASP A 28 0.246 6.028 11.950 1.00 0.00 H new ATOM 0 HA ASP A 28 1.608 3.933 10.623 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -0.723 3.687 10.908 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -1.066 5.313 10.350 1.00 0.00 H new ATOM 377 N CYS A 29 2.693 4.941 8.652 1.00 0.00 N ATOM 378 CA CYS A 29 3.338 5.479 7.460 1.00 0.00 C ATOM 379 C CYS A 29 3.410 4.426 6.359 1.00 0.00 C ATOM 380 O CYS A 29 4.268 4.491 5.479 1.00 0.00 O ATOM 381 CB CYS A 29 4.744 5.979 7.798 1.00 0.00 C ATOM 382 SG CYS A 29 5.753 4.784 8.732 1.00 0.00 S ATOM 0 H CYS A 29 3.151 4.118 9.044 1.00 0.00 H new ATOM 0 HA CYS A 29 2.740 6.316 7.099 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.261 6.230 6.872 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.662 6.899 8.376 1.00 0.00 H new ATOM 387 N GLY A 30 2.503 3.455 6.414 1.00 0.00 N ATOM 388 CA GLY A 30 2.481 2.402 5.416 1.00 0.00 C ATOM 389 C GLY A 30 2.390 2.944 4.004 1.00 0.00 C ATOM 390 O GLY A 30 2.577 2.207 3.036 1.00 0.00 O ATOM 0 H GLY A 30 1.783 3.379 7.132 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.382 1.796 5.512 1.00 0.00 H new ATOM 0 HA3 GLY A 30 1.633 1.744 5.605 1.00 0.00 H new ATOM 394 N SER A 31 2.101 4.236 3.884 1.00 0.00 N ATOM 395 CA SER A 31 1.979 4.874 2.579 1.00 0.00 C ATOM 396 C SER A 31 3.107 4.433 1.651 1.00 0.00 C ATOM 397 O SER A 31 2.886 3.680 0.702 1.00 0.00 O ATOM 398 CB SER A 31 1.994 6.397 2.730 1.00 0.00 C ATOM 399 OG SER A 31 1.263 6.804 3.873 1.00 0.00 O ATOM 0 H SER A 31 1.947 4.861 4.675 1.00 0.00 H new ATOM 0 HA SER A 31 1.030 4.568 2.139 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.023 6.747 2.809 1.00 0.00 H new ATOM 0 HB3 SER A 31 1.568 6.858 1.839 1.00 0.00 H new ATOM 0 HG SER A 31 1.290 7.781 3.948 1.00 0.00 H new ATOM 405 N ASP A 32 4.316 4.907 1.932 1.00 0.00 N ATOM 406 CA ASP A 32 5.479 4.561 1.124 1.00 0.00 C ATOM 407 C ASP A 32 6.431 3.656 1.901 1.00 0.00 C ATOM 408 O ASP A 32 7.647 3.708 1.713 1.00 0.00 O ATOM 409 CB ASP A 32 6.211 5.827 0.677 1.00 0.00 C ATOM 410 CG ASP A 32 6.208 6.905 1.744 1.00 0.00 C ATOM 411 OD1 ASP A 32 5.187 7.614 1.868 1.00 0.00 O ATOM 412 OD2 ASP A 32 7.226 7.038 2.455 1.00 0.00 O ATOM 0 H ASP A 32 4.516 5.532 2.713 1.00 0.00 H new ATOM 0 HA ASP A 32 5.131 4.022 0.243 1.00 0.00 H new ATOM 0 HB2 ASP A 32 7.240 5.577 0.421 1.00 0.00 H new ATOM 0 HB3 ASP A 32 5.742 6.214 -0.228 1.00 0.00 H new ATOM 417 N HIS A 33 5.869 2.827 2.775 1.00 0.00 N ATOM 418 CA HIS A 33 6.668 1.911 3.582 1.00 0.00 C ATOM 419 C HIS A 33 5.894 0.629 3.875 1.00 0.00 C ATOM 420 O HIS A 33 4.842 0.661 4.514 1.00 0.00 O ATOM 421 CB HIS A 33 7.084 2.580 4.892 1.00 0.00 C ATOM 422 CG HIS A 33 7.748 3.909 4.701 1.00 0.00 C ATOM 423 ND1 HIS A 33 8.806 4.269 3.937 1.00 0.00 N flip ATOM 424 CD2 HIS A 33 7.331 5.057 5.341 1.00 0.00 C flip ATOM 425 CE1 HIS A 33 9.006 5.614 4.127 1.00 0.00 C flip ATOM 426 NE2 HIS A 33 8.103 6.066 4.978 1.00 0.00 N flip ATOM 0 H HIS A 33 4.864 2.771 2.943 1.00 0.00 H new ATOM 0 HA HIS A 33 7.563 1.653 3.015 1.00 0.00 H new ATOM 0 HB2 HIS A 33 6.203 2.710 5.520 1.00 0.00 H new ATOM 0 HB3 HIS A 33 7.763 1.918 5.429 1.00 0.00 H new ATOM 0 HD2 HIS A 33 6.503 5.121 6.031 1.00 0.00 H new ATOM 0 HE1 HIS A 33 9.777 6.206 3.657 1.00 0.00 H new ATOM 0 HE2 HIS A 33 8.016 7.030 5.300 1.00 0.00 H new ATOM 434 N TRP A 34 6.420 -0.495 3.403 1.00 0.00 N ATOM 435 CA TRP A 34 5.777 -1.787 3.614 1.00 0.00 C ATOM 436 C TRP A 34 6.684 -2.724 4.405 1.00 0.00 C ATOM 437 O TRP A 34 7.861 -2.430 4.618 1.00 0.00 O ATOM 438 CB TRP A 34 5.411 -2.423 2.272 1.00 0.00 C ATOM 439 CG TRP A 34 6.358 -2.065 1.167 1.00 0.00 C ATOM 440 CD1 TRP A 34 6.060 -1.384 0.021 1.00 0.00 C ATOM 441 CD2 TRP A 34 7.756 -2.370 1.103 1.00 0.00 C ATOM 442 NE1 TRP A 34 7.188 -1.248 -0.752 1.00 0.00 N ATOM 443 CE2 TRP A 34 8.242 -1.843 -0.110 1.00 0.00 C ATOM 444 CE3 TRP A 34 8.644 -3.034 1.953 1.00 0.00 C ATOM 445 CZ2 TRP A 34 9.575 -1.963 -0.491 1.00 0.00 C ATOM 446 CZ3 TRP A 34 9.967 -3.153 1.572 1.00 0.00 C ATOM 447 CH2 TRP A 34 10.423 -2.618 0.360 1.00 0.00 C ATOM 0 H TRP A 34 7.290 -0.538 2.872 1.00 0.00 H new ATOM 0 HA TRP A 34 4.866 -1.622 4.190 1.00 0.00 H new ATOM 0 HB2 TRP A 34 5.390 -3.507 2.386 1.00 0.00 H new ATOM 0 HB3 TRP A 34 4.404 -2.112 1.993 1.00 0.00 H new ATOM 0 HD1 TRP A 34 5.082 -1.008 -0.239 1.00 0.00 H new ATOM 0 HE1 TRP A 34 7.233 -0.780 -1.657 1.00 0.00 H new ATOM 0 HE3 TRP A 34 8.303 -3.447 2.891 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 9.928 -1.553 -1.426 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 10.662 -3.667 2.220 1.00 0.00 H new ATOM 0 HH2 TRP A 34 11.464 -2.725 0.092 1.00 0.00 H new ATOM 458 N CYS A 35 6.131 -3.852 4.836 1.00 0.00 N ATOM 459 CA CYS A 35 6.890 -4.832 5.604 1.00 0.00 C ATOM 460 C CYS A 35 7.249 -6.038 4.741 1.00 0.00 C ATOM 461 O CYS A 35 6.756 -6.183 3.622 1.00 0.00 O ATOM 462 CB CYS A 35 6.088 -5.286 6.825 1.00 0.00 C ATOM 463 SG CYS A 35 6.234 -4.178 8.264 1.00 0.00 S ATOM 0 H CYS A 35 5.159 -4.111 4.666 1.00 0.00 H new ATOM 0 HA CYS A 35 7.813 -4.359 5.939 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.037 -5.366 6.547 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.419 -6.284 7.113 1.00 0.00 H new ATOM 468 N ASP A 36 8.111 -6.900 5.269 1.00 0.00 N ATOM 469 CA ASP A 36 8.536 -8.094 4.548 1.00 0.00 C ATOM 470 C ASP A 36 7.334 -8.845 3.983 1.00 0.00 C ATOM 471 O ASP A 36 7.384 -9.368 2.870 1.00 0.00 O ATOM 472 CB ASP A 36 9.339 -9.013 5.471 1.00 0.00 C ATOM 473 CG ASP A 36 10.817 -8.676 5.480 1.00 0.00 C ATOM 474 OD1 ASP A 36 11.358 -8.346 4.403 1.00 0.00 O ATOM 475 OD2 ASP A 36 11.433 -8.740 6.564 1.00 0.00 O ATOM 0 H ASP A 36 8.529 -6.794 6.193 1.00 0.00 H new ATOM 0 HA ASP A 36 9.169 -7.781 3.718 1.00 0.00 H new ATOM 0 HB2 ASP A 36 8.946 -8.938 6.485 1.00 0.00 H new ATOM 0 HB3 ASP A 36 9.207 -10.047 5.154 1.00 0.00 H new ATOM 480 N ALA A 37 6.256 -8.894 4.759 1.00 0.00 N ATOM 481 CA ALA A 37 5.041 -9.579 4.335 1.00 0.00 C ATOM 482 C ALA A 37 4.068 -8.611 3.670 1.00 0.00 C ATOM 483 O ALA A 37 3.681 -7.603 4.261 1.00 0.00 O ATOM 484 CB ALA A 37 4.380 -10.264 5.522 1.00 0.00 C ATOM 0 H ALA A 37 6.199 -8.468 5.684 1.00 0.00 H new ATOM 0 HA ALA A 37 5.317 -10.336 3.601 1.00 0.00 H new ATOM 0 HB1 ALA A 37 3.474 -10.772 5.191 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.068 -10.993 5.951 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.124 -9.519 6.276 1.00 0.00 H new ATOM 490 N SER A 38 3.677 -8.924 2.439 1.00 0.00 N ATOM 491 CA SER A 38 2.753 -8.079 1.693 1.00 0.00 C ATOM 492 C SER A 38 1.427 -7.938 2.434 1.00 0.00 C ATOM 493 O SER A 38 0.436 -8.578 2.085 1.00 0.00 O ATOM 494 CB SER A 38 2.511 -8.660 0.298 1.00 0.00 C ATOM 495 OG SER A 38 1.699 -7.797 -0.479 1.00 0.00 O ATOM 0 H SER A 38 3.986 -9.757 1.937 1.00 0.00 H new ATOM 0 HA SER A 38 3.202 -7.090 1.595 1.00 0.00 H new ATOM 0 HB2 SER A 38 3.465 -8.817 -0.205 1.00 0.00 H new ATOM 0 HB3 SER A 38 2.032 -9.635 0.385 1.00 0.00 H new ATOM 0 HG SER A 38 1.560 -8.189 -1.366 1.00 0.00 H new ATOM 501 N GLY A 39 1.417 -7.093 3.461 1.00 0.00 N ATOM 502 CA GLY A 39 0.209 -6.882 4.237 1.00 0.00 C ATOM 503 C GLY A 39 0.461 -6.077 5.496 1.00 0.00 C ATOM 504 O GLY A 39 -0.456 -5.466 6.045 1.00 0.00 O ATOM 0 H GLY A 39 2.224 -6.551 3.769 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.529 -6.367 3.622 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -0.219 -7.848 4.507 1.00 0.00 H new ATOM 508 N ASP A 40 1.708 -6.077 5.956 1.00 0.00 N ATOM 509 CA ASP A 40 2.078 -5.341 7.159 1.00 0.00 C ATOM 510 C ASP A 40 2.513 -3.920 6.815 1.00 0.00 C ATOM 511 O ASP A 40 3.350 -3.712 5.937 1.00 0.00 O ATOM 512 CB ASP A 40 3.203 -6.066 7.900 1.00 0.00 C ATOM 513 CG ASP A 40 2.680 -7.035 8.942 1.00 0.00 C ATOM 514 OD1 ASP A 40 2.772 -6.717 10.147 1.00 0.00 O ATOM 515 OD2 ASP A 40 2.178 -8.110 8.554 1.00 0.00 O ATOM 0 H ASP A 40 2.479 -6.578 5.514 1.00 0.00 H new ATOM 0 HA ASP A 40 1.202 -5.287 7.806 1.00 0.00 H new ATOM 0 HB2 ASP A 40 3.818 -6.607 7.181 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.848 -5.332 8.382 1.00 0.00 H new ATOM 520 N ARG A 41 1.937 -2.946 7.512 1.00 0.00 N ATOM 521 CA ARG A 41 2.263 -1.544 7.279 1.00 0.00 C ATOM 522 C ARG A 41 3.349 -1.071 8.241 1.00 0.00 C ATOM 523 O ARG A 41 3.285 -1.331 9.443 1.00 0.00 O ATOM 524 CB ARG A 41 1.014 -0.675 7.436 1.00 0.00 C ATOM 525 CG ARG A 41 -0.200 -1.439 7.939 1.00 0.00 C ATOM 526 CD ARG A 41 -0.137 -1.660 9.442 1.00 0.00 C ATOM 527 NE ARG A 41 -1.219 -0.974 10.142 1.00 0.00 N ATOM 528 CZ ARG A 41 -1.138 0.281 10.572 1.00 0.00 C ATOM 529 NH1 ARG A 41 -0.030 0.982 10.373 1.00 0.00 N ATOM 530 NH2 ARG A 41 -2.166 0.836 11.201 1.00 0.00 N ATOM 0 H ARG A 41 1.242 -3.102 8.243 1.00 0.00 H new ATOM 0 HA ARG A 41 2.638 -1.449 6.260 1.00 0.00 H new ATOM 0 HB2 ARG A 41 1.233 0.139 8.127 1.00 0.00 H new ATOM 0 HB3 ARG A 41 0.774 -0.221 6.474 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -1.107 -0.888 7.689 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.261 -2.401 7.431 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -0.188 -2.728 9.654 1.00 0.00 H new ATOM 0 HD3 ARG A 41 0.822 -1.306 9.821 1.00 0.00 H new ATOM 0 HE ARG A 41 -2.085 -1.486 10.310 1.00 0.00 H new ATOM 0 HH11 ARG A 41 0.762 0.558 9.889 1.00 0.00 H new ATOM 0 HH12 ARG A 41 0.030 1.945 10.704 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -3.020 0.299 11.355 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -2.103 1.799 11.531 1.00 0.00 H new ATOM 544 N CYS A 42 4.346 -0.375 7.703 1.00 0.00 N ATOM 545 CA CYS A 42 5.447 0.134 8.512 1.00 0.00 C ATOM 546 C CYS A 42 5.041 1.411 9.241 1.00 0.00 C ATOM 547 O CYS A 42 4.510 2.343 8.636 1.00 0.00 O ATOM 548 CB CYS A 42 6.671 0.402 7.634 1.00 0.00 C ATOM 549 SG CYS A 42 7.658 -1.083 7.261 1.00 0.00 S ATOM 0 H CYS A 42 4.414 -0.151 6.710 1.00 0.00 H new ATOM 0 HA CYS A 42 5.700 -0.623 9.255 1.00 0.00 H new ATOM 0 HB2 CYS A 42 6.341 0.851 6.697 1.00 0.00 H new ATOM 0 HB3 CYS A 42 7.308 1.133 8.131 1.00 0.00 H new ATOM 554 N CYS A 43 5.294 1.447 10.545 1.00 0.00 N ATOM 555 CA CYS A 43 4.955 2.609 11.358 1.00 0.00 C ATOM 556 C CYS A 43 6.200 3.434 11.672 1.00 0.00 C ATOM 557 O CYS A 43 7.249 2.890 12.016 1.00 0.00 O ATOM 558 CB CYS A 43 4.281 2.168 12.659 1.00 0.00 C ATOM 559 SG CYS A 43 2.508 1.787 12.485 1.00 0.00 S ATOM 0 H CYS A 43 5.733 0.685 11.061 1.00 0.00 H new ATOM 0 HA CYS A 43 4.262 3.230 10.790 1.00 0.00 H new ATOM 0 HB2 CYS A 43 4.795 1.286 13.042 1.00 0.00 H new ATOM 0 HB3 CYS A 43 4.401 2.955 13.403 1.00 0.00 H new ATOM 564 N CYS A 44 6.075 4.752 11.552 1.00 0.00 N ATOM 565 CA CYS A 44 7.188 5.654 11.822 1.00 0.00 C ATOM 566 C CYS A 44 6.933 6.467 13.088 1.00 0.00 C ATOM 567 O CYS A 44 5.844 7.004 13.285 1.00 0.00 O ATOM 568 CB CYS A 44 7.410 6.593 10.635 1.00 0.00 C ATOM 569 SG CYS A 44 7.580 5.741 9.034 1.00 0.00 S ATOM 0 H CYS A 44 5.213 5.219 11.269 1.00 0.00 H new ATOM 0 HA CYS A 44 8.084 5.052 11.972 1.00 0.00 H new ATOM 0 HB2 CYS A 44 6.575 7.291 10.576 1.00 0.00 H new ATOM 0 HB3 CYS A 44 8.307 7.185 10.817 1.00 0.00 H new ATOM 574 N ALA A 45 7.947 6.554 13.943 1.00 0.00 N ATOM 575 CA ALA A 45 7.835 7.303 15.188 1.00 0.00 C ATOM 576 C ALA A 45 7.985 8.801 14.943 1.00 0.00 C ATOM 577 O ALA A 45 7.414 9.618 15.667 1.00 0.00 O ATOM 578 CB ALA A 45 8.876 6.824 16.188 1.00 0.00 C ATOM 0 H ALA A 45 8.856 6.115 13.796 1.00 0.00 H new ATOM 0 HA ALA A 45 6.842 7.126 15.601 1.00 0.00 H new ATOM 0 HB1 ALA A 45 8.780 7.392 17.113 1.00 0.00 H new ATOM 0 HB2 ALA A 45 8.721 5.765 16.395 1.00 0.00 H new ATOM 0 HB3 ALA A 45 9.873 6.971 15.773 1.00 0.00 H new TER 584 ALA A 45