USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 191 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+ 151:sc= 0.0853 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= -0.0364 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -0.0105 K(o=-0.011,f=-1.1) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 1:sc= -0.0852 USER MOD Single : A 11 THR OG1 : rot 40:sc= 0.018 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 149:sc= 1.26 (180deg=1.2) USER MOD Single : A 20 LYS NZ :NH3+ 165:sc= -0.0394 (180deg=-0.331) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -154:sc= 1.08 (180deg=0.143) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -2.633 -4.936 6.030 1.00 0.00 N ATOM 2 CA CYS A 1 -2.058 -4.055 5.036 1.00 0.00 C ATOM 3 C CYS A 1 -2.932 -2.854 4.744 1.00 0.00 C ATOM 4 O CYS A 1 -3.799 -2.880 3.863 1.00 0.00 O ATOM 5 CB CYS A 1 -1.699 -4.803 3.756 1.00 0.00 C ATOM 6 SG CYS A 1 -0.223 -5.861 3.911 1.00 0.00 S ATOM 0 H1 CYS A 1 -2.312 -5.910 5.858 1.00 0.00 H new ATOM 0 H2 CYS A 1 -2.330 -4.634 6.978 1.00 0.00 H new ATOM 0 H3 CYS A 1 -3.671 -4.898 5.969 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.133 -3.673 5.468 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.547 -5.420 3.457 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.534 -4.079 2.958 1.00 0.00 H new ATOM 13 N SER A 2 -2.722 -1.820 5.500 1.00 0.00 N ATOM 14 CA SER A 2 -3.380 -0.582 5.303 1.00 0.00 C ATOM 15 C SER A 2 -2.313 0.474 5.288 1.00 0.00 C ATOM 16 O SER A 2 -1.267 0.324 5.935 1.00 0.00 O ATOM 17 CB SER A 2 -4.420 -0.324 6.400 1.00 0.00 C ATOM 18 OG SER A 2 -5.106 0.912 6.213 1.00 0.00 O ATOM 0 H SER A 2 -2.072 -1.822 6.286 1.00 0.00 H new ATOM 0 HA SER A 2 -3.933 -0.579 4.364 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.142 -1.140 6.412 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.927 -0.320 7.372 1.00 0.00 H new ATOM 0 HG SER A 2 -5.760 1.035 6.933 1.00 0.00 H new ATOM 24 N TYR A 3 -2.537 1.479 4.548 1.00 0.00 N ATOM 25 CA TYR A 3 -1.580 2.528 4.371 1.00 0.00 C ATOM 26 C TYR A 3 -2.321 3.850 4.256 1.00 0.00 C ATOM 27 O TYR A 3 -3.529 3.857 4.057 1.00 0.00 O ATOM 28 CB TYR A 3 -0.734 2.219 3.114 1.00 0.00 C ATOM 29 CG TYR A 3 0.295 3.256 2.774 1.00 0.00 C ATOM 30 CD1 TYR A 3 0.124 4.091 1.681 1.00 0.00 C ATOM 31 CD2 TYR A 3 1.422 3.421 3.558 1.00 0.00 C ATOM 32 CE1 TYR A 3 1.043 5.053 1.380 1.00 0.00 C ATOM 33 CE2 TYR A 3 2.351 4.381 3.262 1.00 0.00 C ATOM 34 CZ TYR A 3 2.161 5.196 2.177 1.00 0.00 C ATOM 35 OH TYR A 3 3.079 6.151 1.892 1.00 0.00 O ATOM 0 H TYR A 3 -3.404 1.615 4.029 1.00 0.00 H new ATOM 0 HA TYR A 3 -0.902 2.598 5.222 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -0.231 1.263 3.259 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -1.405 2.101 2.263 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -0.751 3.978 1.058 1.00 0.00 H new ATOM 0 HD2 TYR A 3 1.571 2.783 4.416 1.00 0.00 H new ATOM 0 HE1 TYR A 3 0.897 5.697 0.526 1.00 0.00 H new ATOM 0 HE2 TYR A 3 3.229 4.496 3.880 1.00 0.00 H new ATOM 0 HH TYR A 3 3.802 6.117 2.552 1.00 0.00 H new ATOM 45 N THR A 4 -1.636 4.953 4.407 1.00 0.00 N ATOM 46 CA THR A 4 -2.277 6.227 4.314 1.00 0.00 C ATOM 47 C THR A 4 -1.498 7.158 3.383 1.00 0.00 C ATOM 48 O THR A 4 -0.315 7.417 3.595 1.00 0.00 O ATOM 49 CB THR A 4 -2.402 6.868 5.709 1.00 0.00 C ATOM 50 OG1 THR A 4 -2.898 5.881 6.635 1.00 0.00 O ATOM 51 CG2 THR A 4 -3.370 8.045 5.675 1.00 0.00 C ATOM 0 H THR A 4 -0.634 4.989 4.595 1.00 0.00 H new ATOM 0 HA THR A 4 -3.275 6.075 3.902 1.00 0.00 H new ATOM 0 HB THR A 4 -1.421 7.227 6.021 1.00 0.00 H new ATOM 0 HG1 THR A 4 -2.979 6.280 7.526 1.00 0.00 H new ATOM 0 HG21 THR A 4 -3.444 8.484 6.670 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.006 8.796 4.974 1.00 0.00 H new ATOM 0 HG23 THR A 4 -4.353 7.698 5.357 1.00 0.00 H new ATOM 59 N CYS A 5 -2.149 7.611 2.345 1.00 0.00 N ATOM 60 CA CYS A 5 -1.586 8.591 1.448 1.00 0.00 C ATOM 61 C CYS A 5 -2.442 9.842 1.555 1.00 0.00 C ATOM 62 O CYS A 5 -3.509 9.924 0.942 1.00 0.00 O ATOM 63 CB CYS A 5 -1.550 8.082 -0.003 1.00 0.00 C ATOM 64 SG CYS A 5 -0.863 9.293 -1.198 1.00 0.00 S ATOM 0 H CYS A 5 -3.091 7.310 2.094 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.553 8.799 1.727 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.955 7.169 -0.043 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.562 7.817 -0.310 1.00 0.00 H new ATOM 83 N PRO A 7 -5.259 12.069 2.482 1.00 0.00 N ATOM 84 CA PRO A 7 -6.634 11.801 2.905 1.00 0.00 C ATOM 85 C PRO A 7 -7.134 10.420 2.437 1.00 0.00 C ATOM 86 O PRO A 7 -8.252 9.991 2.771 1.00 0.00 O ATOM 87 CB PRO A 7 -7.409 12.915 2.198 1.00 0.00 C ATOM 88 CG PRO A 7 -6.667 13.137 0.917 1.00 0.00 C ATOM 89 CD PRO A 7 -5.216 12.815 1.197 1.00 0.00 C ATOM 0 HA PRO A 7 -6.746 11.785 3.989 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -8.442 12.622 2.012 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -7.438 13.822 2.802 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.060 12.498 0.126 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -6.777 14.167 0.579 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.779 12.214 0.400 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.614 13.720 1.280 1.00 0.00 H new ATOM 97 N GLN A 8 -6.305 9.735 1.681 1.00 0.00 N ATOM 98 CA GLN A 8 -6.660 8.464 1.097 1.00 0.00 C ATOM 99 C GLN A 8 -6.177 7.335 1.977 1.00 0.00 C ATOM 100 O GLN A 8 -4.957 7.164 2.175 1.00 0.00 O ATOM 101 CB GLN A 8 -6.004 8.308 -0.273 1.00 0.00 C ATOM 102 CG GLN A 8 -6.285 9.428 -1.253 1.00 0.00 C ATOM 103 CD GLN A 8 -5.508 9.257 -2.542 1.00 0.00 C ATOM 104 OE1 GLN A 8 -4.411 8.684 -2.555 1.00 0.00 O ATOM 105 NE2 GLN A 8 -6.040 9.761 -3.622 1.00 0.00 N ATOM 0 H GLN A 8 -5.361 10.047 1.454 1.00 0.00 H new ATOM 0 HA GLN A 8 -7.745 8.430 0.999 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -4.926 8.229 -0.135 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -6.338 7.369 -0.714 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -7.352 9.459 -1.473 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -6.026 10.383 -0.797 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -6.946 10.227 -3.575 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -5.550 9.689 -4.513 1.00 0.00 H new ATOM 114 N THR A 9 -7.089 6.597 2.527 1.00 0.00 N ATOM 115 CA THR A 9 -6.740 5.422 3.257 1.00 0.00 C ATOM 116 C THR A 9 -6.531 4.331 2.236 1.00 0.00 C ATOM 117 O THR A 9 -7.476 3.871 1.580 1.00 0.00 O ATOM 118 CB THR A 9 -7.838 5.038 4.251 1.00 0.00 C ATOM 119 OG1 THR A 9 -8.245 6.220 4.966 1.00 0.00 O ATOM 120 CG2 THR A 9 -7.317 4.011 5.248 1.00 0.00 C ATOM 0 H THR A 9 -8.089 6.791 2.483 1.00 0.00 H new ATOM 0 HA THR A 9 -5.838 5.587 3.847 1.00 0.00 H new ATOM 0 HB THR A 9 -8.679 4.608 3.708 1.00 0.00 H new ATOM 0 HG1 THR A 9 -8.950 5.989 5.606 1.00 0.00 H new ATOM 0 HG21 THR A 9 -8.110 3.749 5.948 1.00 0.00 H new ATOM 0 HG22 THR A 9 -6.994 3.117 4.714 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.474 4.431 5.796 1.00 0.00 H new ATOM 128 N TYR A 10 -5.312 3.951 2.079 1.00 0.00 N ATOM 129 CA TYR A 10 -4.935 3.085 1.039 1.00 0.00 C ATOM 130 C TYR A 10 -5.056 1.635 1.459 1.00 0.00 C ATOM 131 O TYR A 10 -4.311 1.142 2.326 1.00 0.00 O ATOM 132 CB TYR A 10 -3.528 3.414 0.558 1.00 0.00 C ATOM 133 CG TYR A 10 -3.183 2.709 -0.706 1.00 0.00 C ATOM 134 CD1 TYR A 10 -2.304 1.647 -0.724 1.00 0.00 C ATOM 135 CD2 TYR A 10 -3.766 3.105 -1.887 1.00 0.00 C ATOM 136 CE1 TYR A 10 -2.009 1.000 -1.900 1.00 0.00 C ATOM 137 CE2 TYR A 10 -3.483 2.468 -3.071 1.00 0.00 C ATOM 138 CZ TYR A 10 -2.600 1.414 -3.074 1.00 0.00 C ATOM 139 OH TYR A 10 -2.306 0.772 -4.249 1.00 0.00 O ATOM 0 H TYR A 10 -4.543 4.242 2.683 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.620 3.234 0.204 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.441 4.490 0.407 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.809 3.142 1.331 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.842 1.320 0.196 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.460 3.933 -1.884 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -1.317 0.171 -1.904 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -3.949 2.792 -3.990 1.00 0.00 H new ATOM 0 HH TYR A 10 -1.677 0.041 -4.074 1.00 0.00 H new ATOM 149 N THR A 11 -6.011 0.987 0.883 1.00 0.00 N ATOM 150 CA THR A 11 -6.244 -0.402 1.096 1.00 0.00 C ATOM 151 C THR A 11 -5.935 -1.151 -0.172 1.00 0.00 C ATOM 152 O THR A 11 -6.525 -0.881 -1.225 1.00 0.00 O ATOM 153 CB THR A 11 -7.692 -0.646 1.561 1.00 0.00 C ATOM 154 OG1 THR A 11 -8.602 0.164 0.770 1.00 0.00 O ATOM 155 CG2 THR A 11 -7.846 -0.307 3.032 1.00 0.00 C ATOM 0 H THR A 11 -6.669 1.419 0.234 1.00 0.00 H new ATOM 0 HA THR A 11 -5.589 -0.768 1.887 1.00 0.00 H new ATOM 0 HB THR A 11 -7.930 -1.701 1.423 1.00 0.00 H new ATOM 0 HG1 THR A 11 -8.313 0.160 -0.167 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.876 -0.486 3.341 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.176 -0.933 3.622 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.597 0.742 3.192 1.00 0.00 H new ATOM 163 N PHE A 12 -5.001 -2.048 -0.083 1.00 0.00 N ATOM 164 CA PHE A 12 -4.552 -2.775 -1.229 1.00 0.00 C ATOM 165 C PHE A 12 -5.154 -4.179 -1.180 1.00 0.00 C ATOM 166 O PHE A 12 -5.238 -4.766 -0.091 1.00 0.00 O ATOM 167 CB PHE A 12 -3.029 -2.837 -1.203 1.00 0.00 C ATOM 168 CG PHE A 12 -2.404 -3.202 -2.509 1.00 0.00 C ATOM 169 CD1 PHE A 12 -2.211 -2.240 -3.465 1.00 0.00 C ATOM 170 CD2 PHE A 12 -2.011 -4.490 -2.775 1.00 0.00 C ATOM 171 CE1 PHE A 12 -1.636 -2.548 -4.680 1.00 0.00 C ATOM 172 CE2 PHE A 12 -1.433 -4.810 -3.987 1.00 0.00 C ATOM 173 CZ PHE A 12 -1.248 -3.838 -4.941 1.00 0.00 C ATOM 0 H PHE A 12 -4.529 -2.296 0.787 1.00 0.00 H new ATOM 0 HA PHE A 12 -4.867 -2.287 -2.151 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.643 -1.867 -0.888 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.720 -3.563 -0.451 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.514 -1.223 -3.264 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.155 -5.259 -2.030 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.492 -1.777 -5.423 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.126 -5.826 -4.186 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.800 -4.088 -5.891 1.00 0.00 H new ATOM 183 N PRO A 13 -5.609 -4.712 -2.343 1.00 0.00 N ATOM 184 CA PRO A 13 -6.248 -6.036 -2.449 1.00 0.00 C ATOM 185 C PRO A 13 -5.511 -7.156 -1.695 1.00 0.00 C ATOM 186 O PRO A 13 -6.052 -7.739 -0.749 1.00 0.00 O ATOM 187 CB PRO A 13 -6.238 -6.310 -3.953 1.00 0.00 C ATOM 188 CG PRO A 13 -6.324 -4.963 -4.570 1.00 0.00 C ATOM 189 CD PRO A 13 -5.561 -4.038 -3.660 1.00 0.00 C ATOM 0 HA PRO A 13 -7.239 -6.026 -1.995 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -5.329 -6.830 -4.257 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -7.078 -6.938 -4.249 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -5.895 -4.965 -5.572 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -7.362 -4.645 -4.668 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -4.535 -3.900 -4.001 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.019 -3.050 -3.620 1.00 0.00 H new ATOM 197 N THR A 14 -4.290 -7.448 -2.089 1.00 0.00 N ATOM 198 CA THR A 14 -3.541 -8.502 -1.448 1.00 0.00 C ATOM 199 C THR A 14 -2.497 -7.883 -0.527 1.00 0.00 C ATOM 200 O THR A 14 -1.715 -7.023 -0.954 1.00 0.00 O ATOM 201 CB THR A 14 -2.829 -9.365 -2.489 1.00 0.00 C ATOM 202 OG1 THR A 14 -3.690 -9.544 -3.623 1.00 0.00 O ATOM 203 CG2 THR A 14 -2.497 -10.735 -1.917 1.00 0.00 C ATOM 0 H THR A 14 -3.799 -6.972 -2.846 1.00 0.00 H new ATOM 0 HA THR A 14 -4.231 -9.126 -0.880 1.00 0.00 H new ATOM 0 HB THR A 14 -1.906 -8.863 -2.780 1.00 0.00 H new ATOM 0 HG1 THR A 14 -3.237 -10.096 -4.294 1.00 0.00 H new ATOM 0 HG21 THR A 14 -1.991 -11.333 -2.675 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.845 -10.619 -1.051 1.00 0.00 H new ATOM 0 HG23 THR A 14 -3.417 -11.236 -1.615 1.00 0.00 H new ATOM 211 N CYS A 15 -2.467 -8.323 0.701 1.00 0.00 N ATOM 212 CA CYS A 15 -1.543 -7.807 1.684 1.00 0.00 C ATOM 213 C CYS A 15 -0.096 -8.170 1.315 1.00 0.00 C ATOM 214 O CYS A 15 0.791 -7.334 1.399 1.00 0.00 O ATOM 215 CB CYS A 15 -1.926 -8.307 3.093 1.00 0.00 C ATOM 216 SG CYS A 15 -0.904 -7.686 4.485 1.00 0.00 S ATOM 0 H CYS A 15 -3.085 -9.054 1.054 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.607 -6.719 1.693 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.964 -8.033 3.282 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.879 -9.396 3.094 1.00 0.00 H new ATOM 221 N GLU A 16 0.124 -9.379 0.798 1.00 0.00 N ATOM 222 CA GLU A 16 1.489 -9.801 0.444 1.00 0.00 C ATOM 223 C GLU A 16 2.036 -9.008 -0.724 1.00 0.00 C ATOM 224 O GLU A 16 3.237 -8.754 -0.819 1.00 0.00 O ATOM 225 CB GLU A 16 1.580 -11.295 0.184 1.00 0.00 C ATOM 226 CG GLU A 16 1.534 -12.134 1.445 1.00 0.00 C ATOM 227 CD GLU A 16 2.655 -11.775 2.406 1.00 0.00 C ATOM 228 OE1 GLU A 16 2.375 -11.425 3.563 1.00 0.00 O ATOM 229 OE2 GLU A 16 3.842 -11.825 2.018 1.00 0.00 O ATOM 0 H GLU A 16 -0.602 -10.072 0.616 1.00 0.00 H new ATOM 0 HA GLU A 16 2.114 -9.587 1.311 1.00 0.00 H new ATOM 0 HB2 GLU A 16 0.760 -11.592 -0.470 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.507 -11.507 -0.350 1.00 0.00 H new ATOM 0 HG2 GLU A 16 0.573 -11.993 1.940 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.606 -13.189 1.182 1.00 0.00 H new ATOM 236 N GLU A 17 1.153 -8.597 -1.583 1.00 0.00 N ATOM 237 CA GLU A 17 1.505 -7.767 -2.701 1.00 0.00 C ATOM 238 C GLU A 17 1.789 -6.360 -2.204 1.00 0.00 C ATOM 239 O GLU A 17 2.757 -5.737 -2.603 1.00 0.00 O ATOM 240 CB GLU A 17 0.373 -7.757 -3.707 1.00 0.00 C ATOM 241 CG GLU A 17 0.114 -9.100 -4.354 1.00 0.00 C ATOM 242 CD GLU A 17 1.242 -9.521 -5.241 1.00 0.00 C ATOM 243 OE1 GLU A 17 1.295 -9.063 -6.402 1.00 0.00 O ATOM 244 OE2 GLU A 17 2.096 -10.299 -4.804 1.00 0.00 O ATOM 0 H GLU A 17 0.161 -8.828 -1.530 1.00 0.00 H new ATOM 0 HA GLU A 17 2.397 -8.160 -3.190 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.538 -7.423 -3.211 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.598 -7.028 -4.485 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.039 -9.852 -3.580 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.806 -9.051 -4.936 1.00 0.00 H new ATOM 251 N ALA A 18 0.962 -5.895 -1.273 1.00 0.00 N ATOM 252 CA ALA A 18 1.092 -4.565 -0.683 1.00 0.00 C ATOM 253 C ALA A 18 2.409 -4.407 0.049 1.00 0.00 C ATOM 254 O ALA A 18 2.950 -3.313 0.135 1.00 0.00 O ATOM 255 CB ALA A 18 -0.052 -4.292 0.270 1.00 0.00 C ATOM 0 H ALA A 18 0.178 -6.433 -0.904 1.00 0.00 H new ATOM 0 HA ALA A 18 1.064 -3.844 -1.500 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.062 -3.297 0.700 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.997 -4.348 -0.270 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.046 -5.035 1.068 1.00 0.00 H new ATOM 261 N LYS A 19 2.892 -5.496 0.583 1.00 0.00 N ATOM 262 CA LYS A 19 4.153 -5.543 1.295 1.00 0.00 C ATOM 263 C LYS A 19 5.342 -5.498 0.341 1.00 0.00 C ATOM 264 O LYS A 19 6.464 -5.178 0.746 1.00 0.00 O ATOM 265 CB LYS A 19 4.191 -6.795 2.161 1.00 0.00 C ATOM 266 CG LYS A 19 3.225 -6.736 3.337 1.00 0.00 C ATOM 267 CD LYS A 19 3.017 -8.097 3.989 1.00 0.00 C ATOM 268 CE LYS A 19 4.318 -8.735 4.412 1.00 0.00 C ATOM 269 NZ LYS A 19 4.095 -10.015 5.100 1.00 0.00 N ATOM 0 H LYS A 19 2.415 -6.397 0.538 1.00 0.00 H new ATOM 0 HA LYS A 19 4.229 -4.661 1.931 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.953 -7.663 1.546 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.204 -6.939 2.537 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.605 -6.035 4.080 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.265 -6.350 2.995 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.370 -7.985 4.859 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.502 -8.757 3.291 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.946 -8.897 3.536 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.859 -8.056 5.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.897 -10.652 4.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.010 -9.849 6.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.220 -10.451 4.747 1.00 0.00 H new ATOM 283 N LYS A 20 5.105 -5.805 -0.917 1.00 0.00 N ATOM 284 CA LYS A 20 6.161 -5.761 -1.889 1.00 0.00 C ATOM 285 C LYS A 20 6.064 -4.472 -2.702 1.00 0.00 C ATOM 286 O LYS A 20 7.082 -3.845 -3.019 1.00 0.00 O ATOM 287 CB LYS A 20 6.135 -6.985 -2.811 1.00 0.00 C ATOM 288 CG LYS A 20 7.326 -7.033 -3.753 1.00 0.00 C ATOM 289 CD LYS A 20 7.298 -8.236 -4.666 1.00 0.00 C ATOM 290 CE LYS A 20 8.524 -8.257 -5.566 1.00 0.00 C ATOM 291 NZ LYS A 20 9.789 -8.343 -4.787 1.00 0.00 N ATOM 0 H LYS A 20 4.195 -6.085 -1.282 1.00 0.00 H new ATOM 0 HA LYS A 20 7.112 -5.778 -1.356 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.119 -7.891 -2.205 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.215 -6.976 -3.395 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.344 -6.125 -4.356 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.246 -7.047 -3.169 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.261 -9.149 -4.072 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.394 -8.216 -5.275 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.459 -9.106 -6.246 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.538 -7.357 -6.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.570 -8.608 -5.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.993 -7.420 -4.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.689 -9.061 -4.041 1.00 0.00 H new ATOM 305 N MET A 21 4.847 -4.090 -3.033 1.00 0.00 N ATOM 306 CA MET A 21 4.570 -2.880 -3.793 1.00 0.00 C ATOM 307 C MET A 21 4.819 -1.668 -2.901 1.00 0.00 C ATOM 308 O MET A 21 3.970 -1.318 -2.060 1.00 0.00 O ATOM 309 CB MET A 21 3.114 -2.900 -4.295 1.00 0.00 C ATOM 310 CG MET A 21 2.763 -1.803 -5.287 1.00 0.00 C ATOM 311 SD MET A 21 3.718 -1.926 -6.812 1.00 0.00 S ATOM 312 CE MET A 21 3.048 -0.539 -7.731 1.00 0.00 C ATOM 0 H MET A 21 4.010 -4.615 -2.780 1.00 0.00 H new ATOM 0 HA MET A 21 5.227 -2.825 -4.661 1.00 0.00 H new ATOM 0 HB2 MET A 21 2.919 -3.866 -4.760 1.00 0.00 H new ATOM 0 HB3 MET A 21 2.448 -2.819 -3.436 1.00 0.00 H new ATOM 0 HG2 MET A 21 1.700 -1.855 -5.522 1.00 0.00 H new ATOM 0 HG3 MET A 21 2.940 -0.831 -4.828 1.00 0.00 H new ATOM 0 HE1 MET A 21 3.537 -0.477 -8.703 1.00 0.00 H new ATOM 0 HE2 MET A 21 1.976 -0.680 -7.872 1.00 0.00 H new ATOM 0 HE3 MET A 21 3.223 0.383 -7.177 1.00 0.00 H new ATOM 322 N LYS A 22 5.990 -1.075 -3.061 1.00 0.00 N ATOM 323 CA LYS A 22 6.466 0.026 -2.229 1.00 0.00 C ATOM 324 C LYS A 22 5.583 1.259 -2.344 1.00 0.00 C ATOM 325 O LYS A 22 4.944 1.498 -3.386 1.00 0.00 O ATOM 326 CB LYS A 22 7.932 0.329 -2.546 1.00 0.00 C ATOM 327 CG LYS A 22 8.840 -0.860 -2.261 1.00 0.00 C ATOM 328 CD LYS A 22 10.289 -0.594 -2.620 1.00 0.00 C ATOM 329 CE LYS A 22 11.135 -1.832 -2.353 1.00 0.00 C ATOM 330 NZ LYS A 22 12.546 -1.650 -2.734 1.00 0.00 N ATOM 0 H LYS A 22 6.653 -1.348 -3.787 1.00 0.00 H new ATOM 0 HA LYS A 22 6.403 -0.285 -1.186 1.00 0.00 H new ATOM 0 HB2 LYS A 22 8.024 0.611 -3.595 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.260 1.184 -1.956 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.774 -1.116 -1.204 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.485 -1.725 -2.821 1.00 0.00 H new ATOM 0 HD2 LYS A 22 10.365 -0.313 -3.670 1.00 0.00 H new ATOM 0 HD3 LYS A 22 10.667 0.246 -2.037 1.00 0.00 H new ATOM 0 HE2 LYS A 22 11.079 -2.084 -1.294 1.00 0.00 H new ATOM 0 HE3 LYS A 22 10.720 -2.676 -2.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 13.076 -2.522 -2.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 12.606 -1.437 -3.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 12.954 -0.863 -2.190 1.00 0.00 H new ATOM 344 N LYS A 23 5.508 2.028 -1.275 1.00 0.00 N ATOM 345 CA LYS A 23 4.592 3.151 -1.232 1.00 0.00 C ATOM 346 C LYS A 23 5.252 4.357 -0.583 1.00 0.00 C ATOM 347 O LYS A 23 5.665 4.295 0.586 1.00 0.00 O ATOM 348 CB LYS A 23 3.343 2.791 -0.405 1.00 0.00 C ATOM 349 CG LYS A 23 2.847 1.372 -0.601 1.00 0.00 C ATOM 350 CD LYS A 23 1.582 1.090 0.166 1.00 0.00 C ATOM 351 CE LYS A 23 1.285 -0.397 0.186 1.00 0.00 C ATOM 352 NZ LYS A 23 1.327 -0.994 -1.163 1.00 0.00 N ATOM 0 H LYS A 23 6.066 1.897 -0.431 1.00 0.00 H new ATOM 0 HA LYS A 23 4.312 3.387 -2.258 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.566 2.942 0.651 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.540 3.482 -0.663 1.00 0.00 H new ATOM 0 HG2 LYS A 23 2.671 1.196 -1.662 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.622 0.673 -0.286 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.680 1.460 1.187 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.749 1.626 -0.288 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.008 -0.901 0.827 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.301 -0.563 0.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.721 -1.839 -1.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.984 -0.302 -1.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.305 -1.262 -1.394 1.00 0.00 H new ATOM 366 N ARG A 24 5.359 5.436 -1.320 1.00 0.00 N ATOM 367 CA ARG A 24 5.859 6.684 -0.761 1.00 0.00 C ATOM 368 C ARG A 24 4.655 7.504 -0.340 1.00 0.00 C ATOM 369 O ARG A 24 4.696 8.272 0.624 1.00 0.00 O ATOM 370 CB ARG A 24 6.719 7.462 -1.769 1.00 0.00 C ATOM 371 CG ARG A 24 7.289 8.745 -1.194 1.00 0.00 C ATOM 372 CD ARG A 24 8.184 9.470 -2.169 1.00 0.00 C ATOM 373 NE ARG A 24 8.702 10.708 -1.577 1.00 0.00 N ATOM 374 CZ ARG A 24 9.631 11.500 -2.122 1.00 0.00 C ATOM 375 NH1 ARG A 24 10.242 11.148 -3.249 1.00 0.00 N ATOM 376 NH2 ARG A 24 9.961 12.644 -1.527 1.00 0.00 N ATOM 0 H ARG A 24 5.109 5.483 -2.308 1.00 0.00 H new ATOM 0 HA ARG A 24 6.505 6.472 0.091 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.537 6.826 -2.107 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.117 7.699 -2.646 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.471 9.402 -0.900 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.853 8.515 -0.290 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.014 8.825 -2.458 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.628 9.701 -3.078 1.00 0.00 H new ATOM 0 HE ARG A 24 8.321 10.988 -0.673 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.003 10.267 -3.705 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.950 11.759 -3.658 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.505 12.916 -0.656 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.670 13.249 -1.942 1.00 0.00 H new ATOM 390 N CYS A 25 3.589 7.272 -1.067 1.00 0.00 N ATOM 391 CA CYS A 25 2.274 7.807 -0.852 1.00 0.00 C ATOM 392 C CYS A 25 1.486 7.234 -1.993 1.00 0.00 C ATOM 393 O CYS A 25 1.443 7.854 -3.082 1.00 0.00 O ATOM 394 CB CYS A 25 2.237 9.354 -0.884 1.00 0.00 C ATOM 395 SG CYS A 25 0.707 10.135 -0.200 1.00 0.00 S ATOM 396 OXT CYS A 25 1.048 6.075 -1.876 1.00 0.00 O ATOM 0 H CYS A 25 3.625 6.660 -1.882 1.00 0.00 H new ATOM 0 HA CYS A 25 1.886 7.548 0.133 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.095 9.731 -0.327 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.359 9.681 -1.917 1.00 0.00 H new