USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 194 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 13 CYS SG : rot -27:sc= 0.718 USER MOD Set 1.2: A 16 CYS SG : rot -44:sc= -0.698 USER MOD Set 1.3: A 29 HIS : no HE2:sc= -1.73 K(o=-1.5,f=-5.8) USER MOD Set 1.4: A 33 HIS : no HD1:sc= 0.259 K(o=-1.5,f=-7.1!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -166:sc=-0.00478 (180deg=-0.117) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.225 K(o=-0.22,f=-1.3) USER MOD Single : A 24 ASN : amide:sc= -0.204 X(o=-0.2,f=-0.15) USER MOD Single : A 28 GLN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -6.696 -8.181 -4.630 1.00 0.00 N ATOM 82 CA LYS A 9 -7.390 -6.900 -4.689 1.00 0.00 C ATOM 83 C LYS A 9 -7.015 -6.136 -5.955 1.00 0.00 C ATOM 84 O LYS A 9 -5.992 -6.398 -6.587 1.00 0.00 O ATOM 85 CB LYS A 9 -7.056 -6.058 -3.455 1.00 0.00 C ATOM 86 CG LYS A 9 -8.006 -6.280 -2.292 1.00 0.00 C ATOM 87 CD LYS A 9 -7.536 -7.413 -1.395 1.00 0.00 C ATOM 88 CE LYS A 9 -8.131 -7.303 0.000 1.00 0.00 C ATOM 89 NZ LYS A 9 -7.372 -8.115 0.992 1.00 0.00 N ATOM 0 HA LYS A 9 -8.462 -7.097 -4.708 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.040 -6.288 -3.133 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.072 -5.003 -3.730 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.088 -5.363 -1.708 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.002 -6.506 -2.673 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.817 -8.369 -1.837 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.448 -7.399 -1.330 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.135 -6.259 0.312 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.170 -7.633 -0.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.809 -8.014 1.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.390 -9.115 0.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.387 -7.784 1.031 1.00 0.00 H new ATOM 103 N PRO A 10 -7.861 -5.167 -6.335 1.00 0.00 N ATOM 104 CA PRO A 10 -7.638 -4.344 -7.527 1.00 0.00 C ATOM 105 C PRO A 10 -6.463 -3.387 -7.360 1.00 0.00 C ATOM 106 O PRO A 10 -6.042 -2.733 -8.314 1.00 0.00 O ATOM 107 CB PRO A 10 -8.947 -3.563 -7.669 1.00 0.00 C ATOM 108 CG PRO A 10 -9.510 -3.513 -6.291 1.00 0.00 C ATOM 109 CD PRO A 10 -9.100 -4.800 -5.629 1.00 0.00 C ATOM 0 HA PRO A 10 -7.390 -4.949 -8.399 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.770 -2.561 -8.061 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.631 -4.058 -8.358 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -9.125 -2.653 -5.743 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -10.595 -3.416 -6.316 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.929 -4.666 -4.561 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -9.866 -5.568 -5.735 1.00 0.00 H new ATOM 117 N TYR A 11 -5.937 -3.310 -6.142 1.00 0.00 N ATOM 118 CA TYR A 11 -4.811 -2.432 -5.850 1.00 0.00 C ATOM 119 C TYR A 11 -3.643 -3.219 -5.265 1.00 0.00 C ATOM 120 O TYR A 11 -3.770 -3.855 -4.219 1.00 0.00 O ATOM 121 CB TYR A 11 -5.236 -1.330 -4.877 1.00 0.00 C ATOM 122 CG TYR A 11 -6.480 -0.588 -5.309 1.00 0.00 C ATOM 123 CD1 TYR A 11 -6.459 0.262 -6.408 1.00 0.00 C ATOM 124 CD2 TYR A 11 -7.676 -0.735 -4.617 1.00 0.00 C ATOM 125 CE1 TYR A 11 -7.593 0.944 -6.806 1.00 0.00 C ATOM 126 CE2 TYR A 11 -8.815 -0.058 -5.009 1.00 0.00 C ATOM 127 CZ TYR A 11 -8.769 0.780 -6.104 1.00 0.00 C ATOM 128 OH TYR A 11 -9.901 1.456 -6.496 1.00 0.00 O ATOM 0 H TYR A 11 -6.273 -3.845 -5.341 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.486 -1.977 -6.786 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.408 -1.771 -3.895 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.418 -0.618 -4.768 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.540 0.392 -6.961 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.716 -1.389 -3.759 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.559 1.602 -7.662 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -9.737 -0.184 -4.461 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.642 1.228 -5.896 1.00 0.00 H new ATOM 138 N SER A 12 -2.504 -3.172 -5.950 1.00 0.00 N ATOM 139 CA SER A 12 -1.313 -3.883 -5.501 1.00 0.00 C ATOM 140 C SER A 12 -0.079 -2.990 -5.596 1.00 0.00 C ATOM 141 O SER A 12 -0.036 -2.054 -6.395 1.00 0.00 O ATOM 142 CB SER A 12 -1.105 -5.149 -6.335 1.00 0.00 C ATOM 143 OG SER A 12 -0.832 -4.830 -7.688 1.00 0.00 O ATOM 0 H SER A 12 -2.382 -2.649 -6.817 1.00 0.00 H new ATOM 0 HA SER A 12 -1.458 -4.163 -4.458 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.280 -5.729 -5.921 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.995 -5.776 -6.278 1.00 0.00 H new ATOM 0 HG SER A 12 -0.701 -5.656 -8.199 1.00 0.00 H new ATOM 149 N CYS A 13 0.922 -3.287 -4.775 1.00 0.00 N ATOM 150 CA CYS A 13 2.157 -2.512 -4.764 1.00 0.00 C ATOM 151 C CYS A 13 3.320 -3.334 -5.313 1.00 0.00 C ATOM 152 O CYS A 13 3.456 -4.518 -5.007 1.00 0.00 O ATOM 153 CB CYS A 13 2.477 -2.043 -3.343 1.00 0.00 C ATOM 154 SG CYS A 13 3.837 -0.835 -3.247 1.00 0.00 S ATOM 0 H CYS A 13 0.902 -4.059 -4.108 1.00 0.00 H new ATOM 0 HA CYS A 13 2.016 -1.641 -5.404 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.581 -1.601 -2.908 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.732 -2.911 -2.734 1.00 0.00 H new ATOM 0 HG CYS A 13 4.640 -1.004 -4.256 1.00 0.00 H new ATOM 159 N ALA A 14 4.155 -2.697 -6.127 1.00 0.00 N ATOM 160 CA ALA A 14 5.307 -3.368 -6.717 1.00 0.00 C ATOM 161 C ALA A 14 6.589 -3.019 -5.969 1.00 0.00 C ATOM 162 O ALA A 14 7.668 -2.973 -6.557 1.00 0.00 O ATOM 163 CB ALA A 14 5.435 -2.999 -8.188 1.00 0.00 C ATOM 0 H ALA A 14 4.055 -1.717 -6.393 1.00 0.00 H new ATOM 0 HA ALA A 14 5.151 -4.444 -6.635 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.299 -3.507 -8.617 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.534 -3.305 -8.720 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.564 -1.921 -8.283 1.00 0.00 H new ATOM 169 N GLU A 15 6.461 -2.774 -4.668 1.00 0.00 N ATOM 170 CA GLU A 15 7.611 -2.428 -3.840 1.00 0.00 C ATOM 171 C GLU A 15 7.656 -3.293 -2.584 1.00 0.00 C ATOM 172 O GLU A 15 8.716 -3.784 -2.193 1.00 0.00 O ATOM 173 CB GLU A 15 7.561 -0.948 -3.453 1.00 0.00 C ATOM 174 CG GLU A 15 7.902 -0.008 -4.596 1.00 0.00 C ATOM 175 CD GLU A 15 6.691 0.361 -5.430 1.00 0.00 C ATOM 176 OE1 GLU A 15 5.723 -0.428 -5.450 1.00 0.00 O ATOM 177 OE2 GLU A 15 6.710 1.438 -6.061 1.00 0.00 O ATOM 0 H GLU A 15 5.574 -2.809 -4.166 1.00 0.00 H new ATOM 0 HA GLU A 15 8.515 -2.614 -4.420 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.563 -0.711 -3.085 1.00 0.00 H new ATOM 0 HB3 GLU A 15 8.254 -0.773 -2.630 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.351 0.900 -4.193 1.00 0.00 H new ATOM 0 HG3 GLU A 15 8.650 -0.477 -5.236 1.00 0.00 H new ATOM 184 N CYS A 16 6.500 -3.474 -1.955 1.00 0.00 N ATOM 185 CA CYS A 16 6.406 -4.278 -0.743 1.00 0.00 C ATOM 186 C CYS A 16 5.393 -5.407 -0.915 1.00 0.00 C ATOM 187 O CYS A 16 5.222 -6.243 -0.029 1.00 0.00 O ATOM 188 CB CYS A 16 6.011 -3.401 0.447 1.00 0.00 C ATOM 189 SG CYS A 16 4.422 -2.534 0.236 1.00 0.00 S ATOM 0 H CYS A 16 5.614 -3.074 -2.265 1.00 0.00 H new ATOM 0 HA CYS A 16 7.385 -4.718 -0.553 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.958 -4.022 1.341 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.795 -2.664 0.618 1.00 0.00 H new ATOM 0 HG CYS A 16 4.354 -2.038 -0.964 1.00 0.00 H new ATOM 194 N LYS A 17 4.725 -5.423 -2.063 1.00 0.00 N ATOM 195 CA LYS A 17 3.730 -6.448 -2.355 1.00 0.00 C ATOM 196 C LYS A 17 2.568 -6.375 -1.369 1.00 0.00 C ATOM 197 O LYS A 17 2.120 -7.396 -0.849 1.00 0.00 O ATOM 198 CB LYS A 17 4.369 -7.838 -2.304 1.00 0.00 C ATOM 199 CG LYS A 17 5.443 -8.053 -3.356 1.00 0.00 C ATOM 200 CD LYS A 17 4.841 -8.219 -4.741 1.00 0.00 C ATOM 201 CE LYS A 17 4.264 -9.612 -4.935 1.00 0.00 C ATOM 202 NZ LYS A 17 5.332 -10.640 -5.082 1.00 0.00 N ATOM 0 H LYS A 17 4.855 -4.737 -2.807 1.00 0.00 H new ATOM 0 HA LYS A 17 3.344 -6.269 -3.359 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.804 -7.993 -1.316 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.591 -8.591 -2.432 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.129 -7.206 -3.356 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.028 -8.937 -3.104 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.058 -7.476 -4.890 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.605 -8.032 -5.496 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.632 -9.865 -4.084 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.627 -9.621 -5.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.917 -11.522 -5.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.054 -10.298 -5.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.772 -10.819 -4.157 1.00 0.00 H new ATOM 216 N GLU A 18 2.085 -5.162 -1.120 1.00 0.00 N ATOM 217 CA GLU A 18 0.974 -4.958 -0.198 1.00 0.00 C ATOM 218 C GLU A 18 -0.321 -4.685 -0.957 1.00 0.00 C ATOM 219 O GLU A 18 -0.373 -3.816 -1.828 1.00 0.00 O ATOM 220 CB GLU A 18 1.277 -3.795 0.750 1.00 0.00 C ATOM 221 CG GLU A 18 0.411 -3.786 1.999 1.00 0.00 C ATOM 222 CD GLU A 18 -1.069 -3.890 1.683 1.00 0.00 C ATOM 223 OE1 GLU A 18 -1.625 -2.925 1.120 1.00 0.00 O ATOM 224 OE2 GLU A 18 -1.670 -4.939 1.999 1.00 0.00 O ATOM 0 H GLU A 18 2.445 -4.307 -1.543 1.00 0.00 H new ATOM 0 HA GLU A 18 0.847 -5.870 0.385 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.325 -3.842 1.045 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.138 -2.856 0.215 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.700 -4.616 2.643 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.596 -2.869 2.558 1.00 0.00 H new ATOM 231 N THR A 19 -1.366 -5.435 -0.621 1.00 0.00 N ATOM 232 CA THR A 19 -2.661 -5.277 -1.271 1.00 0.00 C ATOM 233 C THR A 19 -3.524 -4.257 -0.537 1.00 0.00 C ATOM 234 O THR A 19 -3.609 -4.271 0.691 1.00 0.00 O ATOM 235 CB THR A 19 -3.419 -6.616 -1.346 1.00 0.00 C ATOM 236 OG1 THR A 19 -3.575 -7.165 -0.033 1.00 0.00 O ATOM 237 CG2 THR A 19 -2.680 -7.607 -2.232 1.00 0.00 C ATOM 0 H THR A 19 -1.341 -6.158 0.098 1.00 0.00 H new ATOM 0 HA THR A 19 -2.466 -4.922 -2.283 1.00 0.00 H new ATOM 0 HB THR A 19 -4.401 -6.429 -1.779 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.059 -8.015 -0.089 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.234 -8.545 -2.270 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.590 -7.198 -3.238 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.686 -7.789 -1.824 1.00 0.00 H new ATOM 245 N PHE A 20 -4.164 -3.374 -1.296 1.00 0.00 N ATOM 246 CA PHE A 20 -5.021 -2.347 -0.717 1.00 0.00 C ATOM 247 C PHE A 20 -6.449 -2.471 -1.239 1.00 0.00 C ATOM 248 O PHE A 20 -6.670 -2.852 -2.389 1.00 0.00 O ATOM 249 CB PHE A 20 -4.470 -0.955 -1.033 1.00 0.00 C ATOM 250 CG PHE A 20 -3.059 -0.748 -0.563 1.00 0.00 C ATOM 251 CD1 PHE A 20 -1.989 -1.188 -1.325 1.00 0.00 C ATOM 252 CD2 PHE A 20 -2.802 -0.113 0.642 1.00 0.00 C ATOM 253 CE1 PHE A 20 -0.689 -0.999 -0.894 1.00 0.00 C ATOM 254 CE2 PHE A 20 -1.504 0.079 1.078 1.00 0.00 C ATOM 255 CZ PHE A 20 -0.447 -0.364 0.308 1.00 0.00 C ATOM 0 H PHE A 20 -4.105 -3.349 -2.314 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.035 -2.489 0.364 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -4.513 -0.792 -2.110 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -5.112 -0.205 -0.571 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.172 -1.684 -2.266 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.625 0.236 1.248 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.136 -1.348 -1.497 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.317 0.575 2.019 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.568 -0.214 0.645 1.00 0.00 H new ATOM 265 N SER A 21 -7.416 -2.148 -0.386 1.00 0.00 N ATOM 266 CA SER A 21 -8.823 -2.228 -0.759 1.00 0.00 C ATOM 267 C SER A 21 -9.272 -0.950 -1.460 1.00 0.00 C ATOM 268 O SER A 21 -10.107 -0.985 -2.364 1.00 0.00 O ATOM 269 CB SER A 21 -9.687 -2.475 0.479 1.00 0.00 C ATOM 270 OG SER A 21 -9.544 -1.424 1.419 1.00 0.00 O ATOM 0 H SER A 21 -7.250 -1.828 0.568 1.00 0.00 H new ATOM 0 HA SER A 21 -8.944 -3.062 -1.450 1.00 0.00 H new ATOM 0 HB2 SER A 21 -10.733 -2.564 0.185 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.404 -3.421 0.941 1.00 0.00 H new ATOM 0 HG SER A 21 -10.108 -1.605 2.200 1.00 0.00 H new ATOM 276 N ASP A 22 -8.712 0.178 -1.037 1.00 0.00 N ATOM 277 CA ASP A 22 -9.054 1.468 -1.624 1.00 0.00 C ATOM 278 C ASP A 22 -7.826 2.122 -2.249 1.00 0.00 C ATOM 279 O ASP A 22 -6.729 2.064 -1.695 1.00 0.00 O ATOM 280 CB ASP A 22 -9.654 2.392 -0.563 1.00 0.00 C ATOM 281 CG ASP A 22 -11.073 2.005 -0.194 1.00 0.00 C ATOM 282 OD1 ASP A 22 -11.982 2.229 -1.019 1.00 0.00 O ATOM 283 OD2 ASP A 22 -11.273 1.478 0.921 1.00 0.00 O ATOM 0 H ASP A 22 -8.019 0.225 -0.290 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.793 1.299 -2.407 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -9.030 2.368 0.330 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -9.644 3.418 -0.931 1.00 0.00 H new ATOM 288 N ASN A 23 -8.018 2.744 -3.408 1.00 0.00 N ATOM 289 CA ASN A 23 -6.926 3.408 -4.110 1.00 0.00 C ATOM 290 C ASN A 23 -6.270 4.462 -3.224 1.00 0.00 C ATOM 291 O ASN A 23 -5.047 4.510 -3.100 1.00 0.00 O ATOM 292 CB ASN A 23 -7.439 4.056 -5.398 1.00 0.00 C ATOM 293 CG ASN A 23 -6.604 5.251 -5.816 1.00 0.00 C ATOM 294 OD1 ASN A 23 -6.784 6.356 -5.304 1.00 0.00 O ATOM 295 ND2 ASN A 23 -5.686 5.034 -6.750 1.00 0.00 N ATOM 0 H ASN A 23 -8.920 2.802 -3.881 1.00 0.00 H new ATOM 0 HA ASN A 23 -6.179 2.655 -4.362 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.437 3.317 -6.199 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.473 4.370 -5.257 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -5.094 5.800 -7.071 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.572 4.101 -7.146 1.00 0.00 H new ATOM 302 N ASN A 24 -7.093 5.305 -2.608 1.00 0.00 N ATOM 303 CA ASN A 24 -6.593 6.358 -1.733 1.00 0.00 C ATOM 304 C ASN A 24 -5.486 5.832 -0.825 1.00 0.00 C ATOM 305 O ASN A 24 -4.408 6.420 -0.739 1.00 0.00 O ATOM 306 CB ASN A 24 -7.733 6.930 -0.886 1.00 0.00 C ATOM 307 CG ASN A 24 -8.930 7.334 -1.726 1.00 0.00 C ATOM 308 OD1 ASN A 24 -8.921 8.378 -2.377 1.00 0.00 O ATOM 309 ND2 ASN A 24 -9.968 6.506 -1.712 1.00 0.00 N ATOM 0 H ASN A 24 -8.109 5.279 -2.699 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.180 7.149 -2.358 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -8.043 6.188 -0.150 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -7.372 7.797 -0.333 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -10.802 6.725 -2.256 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -9.931 5.651 -1.157 1.00 0.00 H new ATOM 316 N ARG A 25 -5.759 4.720 -0.151 1.00 0.00 N ATOM 317 CA ARG A 25 -4.787 4.114 0.750 1.00 0.00 C ATOM 318 C ARG A 25 -3.486 3.801 0.016 1.00 0.00 C ATOM 319 O ARG A 25 -2.396 4.086 0.513 1.00 0.00 O ATOM 320 CB ARG A 25 -5.358 2.836 1.367 1.00 0.00 C ATOM 321 CG ARG A 25 -6.550 3.079 2.278 1.00 0.00 C ATOM 322 CD ARG A 25 -6.845 1.864 3.144 1.00 0.00 C ATOM 323 NE ARG A 25 -7.542 2.227 4.375 1.00 0.00 N ATOM 324 CZ ARG A 25 -7.514 1.490 5.480 1.00 0.00 C ATOM 325 NH1 ARG A 25 -6.827 0.357 5.508 1.00 0.00 N ATOM 326 NH2 ARG A 25 -8.175 1.887 6.561 1.00 0.00 N ATOM 0 H ARG A 25 -6.646 4.220 -0.212 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.572 4.828 1.545 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.655 2.158 0.567 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.574 2.335 1.935 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.353 3.942 2.914 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.426 3.320 1.676 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.451 1.155 2.580 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.911 1.359 3.391 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.080 3.094 4.387 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.318 0.049 4.680 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.807 -0.207 6.358 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.705 2.758 6.543 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.153 1.321 7.409 1.00 0.00 H new ATOM 340 N LEU A 26 -3.609 3.212 -1.168 1.00 0.00 N ATOM 341 CA LEU A 26 -2.444 2.858 -1.972 1.00 0.00 C ATOM 342 C LEU A 26 -1.641 4.101 -2.342 1.00 0.00 C ATOM 343 O LEU A 26 -0.436 4.169 -2.099 1.00 0.00 O ATOM 344 CB LEU A 26 -2.879 2.122 -3.240 1.00 0.00 C ATOM 345 CG LEU A 26 -1.773 1.817 -4.252 1.00 0.00 C ATOM 346 CD1 LEU A 26 -0.922 0.650 -3.776 1.00 0.00 C ATOM 347 CD2 LEU A 26 -2.369 1.522 -5.620 1.00 0.00 C ATOM 0 H LEU A 26 -4.504 2.969 -1.593 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.809 2.201 -1.378 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.346 1.181 -2.948 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.645 2.717 -3.737 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.133 2.695 -4.339 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.140 0.447 -4.508 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.466 0.899 -2.818 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.549 -0.234 -3.660 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.568 1.307 -6.327 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.032 0.660 -5.550 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.935 2.387 -5.965 1.00 0.00 H new ATOM 359 N VAL A 27 -2.317 5.084 -2.928 1.00 0.00 N ATOM 360 CA VAL A 27 -1.667 6.326 -3.329 1.00 0.00 C ATOM 361 C VAL A 27 -0.848 6.912 -2.184 1.00 0.00 C ATOM 362 O VAL A 27 0.343 7.180 -2.335 1.00 0.00 O ATOM 363 CB VAL A 27 -2.696 7.372 -3.797 1.00 0.00 C ATOM 364 CG1 VAL A 27 -2.009 8.691 -4.119 1.00 0.00 C ATOM 365 CG2 VAL A 27 -3.470 6.857 -5.001 1.00 0.00 C ATOM 0 H VAL A 27 -3.315 5.044 -3.136 1.00 0.00 H new ATOM 0 HA VAL A 27 -1.004 6.083 -4.159 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.404 7.547 -2.987 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.752 9.417 -4.448 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.505 9.066 -3.228 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.277 8.536 -4.912 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.192 7.609 -5.318 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.778 6.652 -5.818 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.995 5.941 -4.731 1.00 0.00 H new ATOM 375 N GLN A 28 -1.496 7.107 -1.040 1.00 0.00 N ATOM 376 CA GLN A 28 -0.827 7.661 0.131 1.00 0.00 C ATOM 377 C GLN A 28 0.317 6.759 0.583 1.00 0.00 C ATOM 378 O GLN A 28 1.412 7.233 0.888 1.00 0.00 O ATOM 379 CB GLN A 28 -1.826 7.849 1.274 1.00 0.00 C ATOM 380 CG GLN A 28 -2.986 8.766 0.923 1.00 0.00 C ATOM 381 CD GLN A 28 -3.971 8.925 2.065 1.00 0.00 C ATOM 382 OE1 GLN A 28 -3.871 8.242 3.085 1.00 0.00 O ATOM 383 NE2 GLN A 28 -4.929 9.828 1.900 1.00 0.00 N ATOM 0 H GLN A 28 -2.483 6.890 -0.899 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.413 8.631 -0.144 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.219 6.875 1.566 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -1.303 8.254 2.140 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.598 9.746 0.644 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.507 8.369 0.052 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -4.974 10.372 1.038 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -5.620 9.978 2.635 1.00 0.00 H new ATOM 392 N HIS A 29 0.056 5.456 0.623 1.00 0.00 N ATOM 393 CA HIS A 29 1.064 4.487 1.037 1.00 0.00 C ATOM 394 C HIS A 29 2.345 4.656 0.227 1.00 0.00 C ATOM 395 O HIS A 29 3.442 4.688 0.783 1.00 0.00 O ATOM 396 CB HIS A 29 0.529 3.063 0.877 1.00 0.00 C ATOM 397 CG HIS A 29 1.605 2.036 0.704 1.00 0.00 C ATOM 398 ND1 HIS A 29 2.155 1.337 1.757 1.00 0.00 N ATOM 399 CD2 HIS A 29 2.230 1.588 -0.410 1.00 0.00 C ATOM 400 CE1 HIS A 29 3.074 0.506 1.299 1.00 0.00 C ATOM 401 NE2 HIS A 29 3.138 0.638 -0.013 1.00 0.00 N ATOM 0 H HIS A 29 -0.845 5.047 0.374 1.00 0.00 H new ATOM 0 HA HIS A 29 1.294 4.665 2.088 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.069 2.808 1.752 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.137 3.028 0.015 1.00 0.00 H new ATOM 0 HD1 HIS A 29 1.893 1.445 2.737 1.00 0.00 H new ATOM 0 HD2 HIS A 29 2.048 1.917 -1.423 1.00 0.00 H new ATOM 0 HE1 HIS A 29 3.671 -0.167 1.896 1.00 0.00 H new ATOM 409 N GLN A 30 2.197 4.761 -1.090 1.00 0.00 N ATOM 410 CA GLN A 30 3.344 4.925 -1.976 1.00 0.00 C ATOM 411 C GLN A 30 4.264 6.033 -1.477 1.00 0.00 C ATOM 412 O GLN A 30 5.486 5.940 -1.594 1.00 0.00 O ATOM 413 CB GLN A 30 2.875 5.237 -3.399 1.00 0.00 C ATOM 414 CG GLN A 30 2.147 4.082 -4.067 1.00 0.00 C ATOM 415 CD GLN A 30 1.843 4.350 -5.528 1.00 0.00 C ATOM 416 OE1 GLN A 30 1.920 5.489 -5.991 1.00 0.00 O ATOM 417 NE2 GLN A 30 1.497 3.300 -6.263 1.00 0.00 N ATOM 0 H GLN A 30 1.296 4.735 -1.567 1.00 0.00 H new ATOM 0 HA GLN A 30 3.903 3.989 -1.982 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.216 6.105 -3.373 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.738 5.511 -4.005 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.753 3.180 -3.986 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.215 3.889 -3.535 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.446 2.374 -5.838 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.282 3.419 -7.253 1.00 0.00 H new ATOM 426 N LYS A 31 3.670 7.083 -0.919 1.00 0.00 N ATOM 427 CA LYS A 31 4.435 8.210 -0.400 1.00 0.00 C ATOM 428 C LYS A 31 5.551 7.731 0.523 1.00 0.00 C ATOM 429 O LYS A 31 6.685 8.201 0.437 1.00 0.00 O ATOM 430 CB LYS A 31 3.516 9.175 0.352 1.00 0.00 C ATOM 431 CG LYS A 31 2.322 9.639 -0.466 1.00 0.00 C ATOM 432 CD LYS A 31 2.638 10.905 -1.244 1.00 0.00 C ATOM 433 CE LYS A 31 3.192 10.588 -2.624 1.00 0.00 C ATOM 434 NZ LYS A 31 4.132 11.640 -3.101 1.00 0.00 N ATOM 0 H LYS A 31 2.660 7.176 -0.815 1.00 0.00 H new ATOM 0 HA LYS A 31 4.885 8.731 -1.245 1.00 0.00 H new ATOM 0 HB2 LYS A 31 3.158 8.689 1.260 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.093 10.046 0.663 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.025 8.850 -1.157 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.474 9.819 0.195 1.00 0.00 H new ATOM 0 HD2 LYS A 31 1.735 11.507 -1.343 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.361 11.503 -0.689 1.00 0.00 H new ATOM 0 HE2 LYS A 31 3.706 9.627 -2.597 1.00 0.00 H new ATOM 0 HE3 LYS A 31 2.369 10.489 -3.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 4.487 11.386 -4.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 3.635 12.552 -3.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 4.931 11.717 -2.440 1.00 0.00 H new ATOM 448 N MET A 32 5.222 6.792 1.404 1.00 0.00 N ATOM 449 CA MET A 32 6.197 6.248 2.341 1.00 0.00 C ATOM 450 C MET A 32 7.381 5.636 1.599 1.00 0.00 C ATOM 451 O MET A 32 8.522 5.717 2.056 1.00 0.00 O ATOM 452 CB MET A 32 5.543 5.195 3.238 1.00 0.00 C ATOM 453 CG MET A 32 4.798 5.785 4.424 1.00 0.00 C ATOM 454 SD MET A 32 4.679 4.638 5.810 1.00 0.00 S ATOM 455 CE MET A 32 4.019 5.712 7.083 1.00 0.00 C ATOM 0 H MET A 32 4.287 6.392 1.488 1.00 0.00 H new ATOM 0 HA MET A 32 6.563 7.066 2.961 1.00 0.00 H new ATOM 0 HB2 MET A 32 4.849 4.602 2.642 1.00 0.00 H new ATOM 0 HB3 MET A 32 6.311 4.514 3.604 1.00 0.00 H new ATOM 0 HG2 MET A 32 5.305 6.693 4.751 1.00 0.00 H new ATOM 0 HG3 MET A 32 3.795 6.075 4.110 1.00 0.00 H new ATOM 0 HE1 MET A 32 3.889 5.146 8.005 1.00 0.00 H new ATOM 0 HE2 MET A 32 4.710 6.536 7.258 1.00 0.00 H new ATOM 0 HE3 MET A 32 3.056 6.108 6.761 1.00 0.00 H new ATOM 465 N HIS A 33 7.103 5.023 0.453 1.00 0.00 N ATOM 466 CA HIS A 33 8.145 4.397 -0.352 1.00 0.00 C ATOM 467 C HIS A 33 9.065 5.450 -0.963 1.00 0.00 C ATOM 468 O HIS A 33 10.273 5.239 -1.086 1.00 0.00 O ATOM 469 CB HIS A 33 7.523 3.544 -1.458 1.00 0.00 C ATOM 470 CG HIS A 33 7.110 2.179 -1.000 1.00 0.00 C ATOM 471 ND1 HIS A 33 7.967 1.308 -0.362 1.00 0.00 N ATOM 472 CD2 HIS A 33 5.922 1.536 -1.091 1.00 0.00 C ATOM 473 CE1 HIS A 33 7.325 0.188 -0.081 1.00 0.00 C ATOM 474 NE2 HIS A 33 6.082 0.301 -0.512 1.00 0.00 N ATOM 0 H HIS A 33 6.164 4.947 0.061 1.00 0.00 H new ATOM 0 HA HIS A 33 8.737 3.756 0.301 1.00 0.00 H new ATOM 0 HB2 HIS A 33 6.652 4.063 -1.859 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.239 3.444 -2.274 1.00 0.00 H new ATOM 0 HD2 HIS A 33 5.017 1.922 -1.536 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.745 -0.673 0.417 1.00 0.00 H new ATOM 0 HE2 HIS A 33 5.358 -0.413 -0.428 1.00 0.00 H new