USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 217 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 10 CYS SG : rot 36:sc= 2.09 USER MOD Set 1.2: A 13 CYS SG : rot 122:sc= 0.414 USER MOD Set 1.3: A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.4: A 26 HIS : no HE2:sc= -0.258 K(o=2.1,f=1.5) USER MOD Set 1.5: A 30 CYS SG : rot -174:sc= -0.152 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0489) USER MOD Single : A 19 SER OG : rot 180:sc= -0.215 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0882 USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 MET CE :methyl -138:sc= -0.503 (180deg=-1.91) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 100 N LEU A 7 4.086 -9.697 -1.356 1.00 0.00 N ATOM 101 CA LEU A 7 2.695 -9.851 -0.964 1.00 0.00 C ATOM 102 C LEU A 7 1.794 -9.029 -1.871 1.00 0.00 C ATOM 103 O LEU A 7 2.252 -8.446 -2.856 1.00 0.00 O ATOM 104 CB LEU A 7 2.503 -9.399 0.487 1.00 0.00 C ATOM 105 CG LEU A 7 2.391 -10.510 1.535 1.00 0.00 C ATOM 106 CD1 LEU A 7 1.522 -11.652 1.027 1.00 0.00 C ATOM 107 CD2 LEU A 7 3.772 -11.017 1.926 1.00 0.00 C ATOM 0 HA LEU A 7 2.428 -10.904 -1.054 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.340 -8.756 0.759 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.602 -8.788 0.539 1.00 0.00 H new ATOM 0 HG LEU A 7 1.914 -10.093 2.422 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.458 -12.428 1.790 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.522 -11.278 0.806 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.962 -12.069 0.121 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.672 -11.806 2.671 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.277 -11.412 1.045 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.356 -10.196 2.342 1.00 0.00 H new ATOM 119 N TYR A 8 0.553 -8.875 -1.452 1.00 0.00 N ATOM 120 CA TYR A 8 -0.390 -8.013 -2.137 1.00 0.00 C ATOM 121 C TYR A 8 -0.195 -6.590 -1.639 1.00 0.00 C ATOM 122 O TYR A 8 -0.548 -6.265 -0.509 1.00 0.00 O ATOM 123 CB TYR A 8 -1.822 -8.503 -1.896 1.00 0.00 C ATOM 124 CG TYR A 8 -1.935 -10.012 -1.884 1.00 0.00 C ATOM 125 CD1 TYR A 8 -1.664 -10.739 -0.733 1.00 0.00 C ATOM 126 CD2 TYR A 8 -2.289 -10.713 -3.030 1.00 0.00 C ATOM 127 CE1 TYR A 8 -1.743 -12.114 -0.720 1.00 0.00 C ATOM 128 CE2 TYR A 8 -2.369 -12.093 -3.025 1.00 0.00 C ATOM 129 CZ TYR A 8 -2.093 -12.789 -1.867 1.00 0.00 C ATOM 130 OH TYR A 8 -2.169 -14.165 -1.855 1.00 0.00 O ATOM 0 H TYR A 8 0.171 -9.342 -0.630 1.00 0.00 H new ATOM 0 HA TYR A 8 -0.215 -8.037 -3.213 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -2.180 -8.110 -0.945 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -2.473 -8.101 -2.672 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -1.386 -10.216 0.170 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -2.505 -10.171 -3.939 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.531 -12.660 0.187 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.646 -12.624 -3.924 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.430 -14.486 -2.743 1.00 0.00 H new ATOM 140 N LEU A 9 0.613 -5.848 -2.368 1.00 0.00 N ATOM 141 CA LEU A 9 1.106 -4.569 -1.894 1.00 0.00 C ATOM 142 C LEU A 9 0.234 -3.409 -2.367 1.00 0.00 C ATOM 143 O LEU A 9 -0.036 -3.275 -3.561 1.00 0.00 O ATOM 144 CB LEU A 9 2.550 -4.402 -2.378 1.00 0.00 C ATOM 145 CG LEU A 9 3.099 -2.976 -2.413 1.00 0.00 C ATOM 146 CD1 LEU A 9 4.250 -2.831 -1.436 1.00 0.00 C ATOM 147 CD2 LEU A 9 3.559 -2.624 -3.816 1.00 0.00 C ATOM 0 H LEU A 9 0.944 -6.110 -3.296 1.00 0.00 H new ATOM 0 HA LEU A 9 1.070 -4.554 -0.805 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.196 -5.000 -1.735 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.623 -4.820 -3.382 1.00 0.00 H new ATOM 0 HG LEU A 9 2.303 -2.290 -2.122 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.631 -1.810 -1.472 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.901 -3.053 -0.427 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.046 -3.525 -1.706 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.948 -1.606 -3.827 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.343 -3.315 -4.126 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.717 -2.698 -4.504 1.00 0.00 H new ATOM 159 N CYS A 10 -0.067 -2.490 -1.453 1.00 0.00 N ATOM 160 CA CYS A 10 -0.706 -1.253 -1.831 1.00 0.00 C ATOM 161 C CYS A 10 0.331 -0.382 -2.501 1.00 0.00 C ATOM 162 O CYS A 10 1.398 -0.142 -1.952 1.00 0.00 O ATOM 163 CB CYS A 10 -1.299 -0.507 -0.625 1.00 0.00 C ATOM 164 SG CYS A 10 -1.837 1.193 -1.037 1.00 0.00 S ATOM 0 H CYS A 10 0.123 -2.586 -0.456 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.534 -1.481 -2.503 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.149 -1.069 -0.239 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.556 -0.465 0.172 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.334 1.212 -2.238 1.00 0.00 H new ATOM 169 N GLU A 11 0.054 0.013 -3.713 1.00 0.00 N ATOM 170 CA GLU A 11 0.996 0.811 -4.481 1.00 0.00 C ATOM 171 C GLU A 11 1.015 2.256 -3.994 1.00 0.00 C ATOM 172 O GLU A 11 1.798 3.071 -4.474 1.00 0.00 O ATOM 173 CB GLU A 11 0.644 0.760 -5.963 1.00 0.00 C ATOM 174 CG GLU A 11 1.361 -0.349 -6.710 1.00 0.00 C ATOM 175 CD GLU A 11 0.547 -0.887 -7.864 1.00 0.00 C ATOM 176 OE1 GLU A 11 0.587 -0.286 -8.956 1.00 0.00 O ATOM 177 OE2 GLU A 11 -0.140 -1.910 -7.683 1.00 0.00 O ATOM 0 H GLU A 11 -0.817 -0.201 -4.200 1.00 0.00 H new ATOM 0 HA GLU A 11 1.992 0.391 -4.338 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.432 0.624 -6.070 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.892 1.717 -6.422 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.313 0.026 -7.085 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.588 -1.161 -6.019 1.00 0.00 H new ATOM 184 N PHE A 12 0.146 2.573 -3.041 1.00 0.00 N ATOM 185 CA PHE A 12 0.068 3.924 -2.505 1.00 0.00 C ATOM 186 C PHE A 12 0.705 3.992 -1.119 1.00 0.00 C ATOM 187 O PHE A 12 1.358 4.978 -0.771 1.00 0.00 O ATOM 188 CB PHE A 12 -1.391 4.397 -2.443 1.00 0.00 C ATOM 189 CG PHE A 12 -2.254 3.855 -3.554 1.00 0.00 C ATOM 190 CD1 PHE A 12 -1.930 4.084 -4.883 1.00 0.00 C ATOM 191 CD2 PHE A 12 -3.389 3.111 -3.268 1.00 0.00 C ATOM 192 CE1 PHE A 12 -2.718 3.582 -5.901 1.00 0.00 C ATOM 193 CE2 PHE A 12 -4.180 2.606 -4.283 1.00 0.00 C ATOM 194 CZ PHE A 12 -3.845 2.841 -5.599 1.00 0.00 C ATOM 0 H PHE A 12 -0.512 1.914 -2.625 1.00 0.00 H new ATOM 0 HA PHE A 12 0.620 4.586 -3.172 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.819 4.100 -1.485 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.412 5.486 -2.478 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.051 4.662 -5.125 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.658 2.924 -2.239 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.454 3.768 -6.931 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.060 2.027 -4.045 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.462 2.447 -6.393 1.00 0.00 H new ATOM 204 N CYS A 13 0.589 2.906 -0.365 1.00 0.00 N ATOM 205 CA CYS A 13 1.202 2.823 0.951 1.00 0.00 C ATOM 206 C CYS A 13 2.539 2.112 0.867 1.00 0.00 C ATOM 207 O CYS A 13 3.382 2.243 1.756 1.00 0.00 O ATOM 208 CB CYS A 13 0.297 2.054 1.907 1.00 0.00 C ATOM 209 SG CYS A 13 -1.260 2.897 2.316 1.00 0.00 S ATOM 0 H CYS A 13 0.075 2.070 -0.644 1.00 0.00 H new ATOM 0 HA CYS A 13 1.350 3.838 1.320 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.065 1.084 1.466 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.844 1.862 2.830 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.263 2.140 1.983 1.00 0.00 H new ATOM 214 N LEU A 14 2.642 1.240 -0.123 1.00 0.00 N ATOM 215 CA LEU A 14 3.775 0.347 -0.271 1.00 0.00 C ATOM 216 C LEU A 14 3.897 -0.556 0.953 1.00 0.00 C ATOM 217 O LEU A 14 4.975 -0.727 1.526 1.00 0.00 O ATOM 218 CB LEU A 14 5.064 1.123 -0.537 1.00 0.00 C ATOM 219 CG LEU A 14 5.244 1.552 -1.994 1.00 0.00 C ATOM 220 CD1 LEU A 14 5.990 2.871 -2.084 1.00 0.00 C ATOM 221 CD2 LEU A 14 5.968 0.468 -2.777 1.00 0.00 C ATOM 0 H LEU A 14 1.935 1.133 -0.851 1.00 0.00 H new ATOM 0 HA LEU A 14 3.605 -0.287 -1.141 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.079 2.010 0.096 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.914 0.507 -0.243 1.00 0.00 H new ATOM 0 HG LEU A 14 4.257 1.697 -2.433 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.105 3.153 -3.130 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.428 3.643 -1.559 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.974 2.764 -1.627 1.00 0.00 H new ATOM 0 HD21 LEU A 14 6.089 0.787 -3.812 1.00 0.00 H new ATOM 0 HD22 LEU A 14 6.948 0.292 -2.334 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.386 -0.453 -2.747 1.00 0.00 H new ATOM 233 N LYS A 15 2.763 -1.138 1.333 1.00 0.00 N ATOM 234 CA LYS A 15 2.698 -2.047 2.466 1.00 0.00 C ATOM 235 C LYS A 15 2.201 -3.417 2.010 1.00 0.00 C ATOM 236 O LYS A 15 1.308 -3.508 1.165 1.00 0.00 O ATOM 237 CB LYS A 15 1.766 -1.481 3.539 1.00 0.00 C ATOM 238 CG LYS A 15 2.340 -1.540 4.943 1.00 0.00 C ATOM 239 CD LYS A 15 3.501 -0.576 5.114 1.00 0.00 C ATOM 240 CE LYS A 15 3.580 -0.047 6.536 1.00 0.00 C ATOM 241 NZ LYS A 15 3.150 1.374 6.624 1.00 0.00 N ATOM 0 H LYS A 15 1.869 -0.992 0.865 1.00 0.00 H new ATOM 0 HA LYS A 15 3.697 -2.157 2.888 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.534 -0.444 3.295 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.826 -2.032 3.518 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.560 -1.302 5.666 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.675 -2.555 5.157 1.00 0.00 H new ATOM 0 HD2 LYS A 15 4.434 -1.079 4.859 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.389 0.257 4.420 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.952 -0.657 7.186 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.603 -0.140 6.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 3.219 1.697 7.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.765 1.960 6.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.166 1.460 6.299 1.00 0.00 H new ATOM 255 N TYR A 16 2.826 -4.468 2.522 1.00 0.00 N ATOM 256 CA TYR A 16 2.496 -5.831 2.130 1.00 0.00 C ATOM 257 C TYR A 16 1.275 -6.347 2.884 1.00 0.00 C ATOM 258 O TYR A 16 1.381 -6.781 4.031 1.00 0.00 O ATOM 259 CB TYR A 16 3.687 -6.755 2.399 1.00 0.00 C ATOM 260 CG TYR A 16 4.727 -6.754 1.300 1.00 0.00 C ATOM 261 CD1 TYR A 16 4.567 -5.973 0.168 1.00 0.00 C ATOM 262 CD2 TYR A 16 5.869 -7.538 1.400 1.00 0.00 C ATOM 263 CE1 TYR A 16 5.511 -5.971 -0.840 1.00 0.00 C ATOM 264 CE2 TYR A 16 6.820 -7.542 0.399 1.00 0.00 C ATOM 265 CZ TYR A 16 6.635 -6.757 -0.718 1.00 0.00 C ATOM 266 OH TYR A 16 7.585 -6.758 -1.713 1.00 0.00 O ATOM 0 H TYR A 16 3.571 -4.401 3.216 1.00 0.00 H new ATOM 0 HA TYR A 16 2.265 -5.824 1.065 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.161 -6.457 3.334 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.321 -7.772 2.538 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.687 -5.354 0.071 1.00 0.00 H new ATOM 0 HD2 TYR A 16 6.016 -8.154 2.275 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.369 -5.358 -1.717 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.703 -8.157 0.491 1.00 0.00 H new ATOM 0 HH TYR A 16 8.314 -7.366 -1.469 1.00 0.00 H new ATOM 276 N MET A 17 0.141 -6.393 2.200 1.00 0.00 N ATOM 277 CA MET A 17 -1.074 -6.968 2.769 1.00 0.00 C ATOM 278 C MET A 17 -1.065 -8.478 2.580 1.00 0.00 C ATOM 279 O MET A 17 -0.453 -8.983 1.639 1.00 0.00 O ATOM 280 CB MET A 17 -2.316 -6.349 2.129 1.00 0.00 C ATOM 281 CG MET A 17 -2.339 -4.834 2.229 1.00 0.00 C ATOM 282 SD MET A 17 -3.980 -4.172 2.572 1.00 0.00 S ATOM 283 CE MET A 17 -3.701 -3.397 4.164 1.00 0.00 C ATOM 0 H MET A 17 0.035 -6.039 1.249 1.00 0.00 H new ATOM 0 HA MET A 17 -1.103 -6.747 3.836 1.00 0.00 H new ATOM 0 HB2 MET A 17 -2.361 -6.640 1.079 1.00 0.00 H new ATOM 0 HB3 MET A 17 -3.207 -6.753 2.610 1.00 0.00 H new ATOM 0 HG2 MET A 17 -1.654 -4.518 3.016 1.00 0.00 H new ATOM 0 HG3 MET A 17 -1.970 -4.409 1.296 1.00 0.00 H new ATOM 0 HE1 MET A 17 -4.627 -2.940 4.513 1.00 0.00 H new ATOM 0 HE2 MET A 17 -3.374 -4.149 4.882 1.00 0.00 H new ATOM 0 HE3 MET A 17 -2.932 -2.630 4.066 1.00 0.00 H new ATOM 293 N LYS A 18 -1.606 -9.195 3.554 1.00 0.00 N ATOM 294 CA LYS A 18 -1.496 -10.653 3.584 1.00 0.00 C ATOM 295 C LYS A 18 -2.585 -11.336 2.765 1.00 0.00 C ATOM 296 O LYS A 18 -2.393 -12.454 2.284 1.00 0.00 O ATOM 297 CB LYS A 18 -1.538 -11.157 5.031 1.00 0.00 C ATOM 298 CG LYS A 18 -0.198 -11.673 5.539 1.00 0.00 C ATOM 299 CD LYS A 18 0.912 -10.648 5.356 1.00 0.00 C ATOM 300 CE LYS A 18 0.687 -9.420 6.226 1.00 0.00 C ATOM 301 NZ LYS A 18 0.907 -9.708 7.667 1.00 0.00 N ATOM 0 H LYS A 18 -2.126 -8.795 4.335 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.538 -10.911 3.131 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.875 -10.348 5.679 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.277 -11.955 5.107 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.285 -11.930 6.595 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.063 -12.589 5.009 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.872 -11.101 5.606 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.963 -10.349 4.309 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.360 -8.623 5.909 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.330 -9.055 6.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.860 -8.822 8.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.172 -10.361 8.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.843 -10.143 7.795 1.00 0.00 H new ATOM 315 N SER A 19 -3.729 -10.688 2.632 1.00 0.00 N ATOM 316 CA SER A 19 -4.842 -11.256 1.885 1.00 0.00 C ATOM 317 C SER A 19 -5.314 -10.272 0.818 1.00 0.00 C ATOM 318 O SER A 19 -5.320 -9.060 1.046 1.00 0.00 O ATOM 319 CB SER A 19 -5.986 -11.606 2.838 1.00 0.00 C ATOM 320 OG SER A 19 -5.484 -12.054 4.091 1.00 0.00 O ATOM 0 H SER A 19 -3.913 -9.768 3.031 1.00 0.00 H new ATOM 0 HA SER A 19 -4.511 -12.169 1.390 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.620 -10.732 2.987 1.00 0.00 H new ATOM 0 HB3 SER A 19 -6.610 -12.381 2.394 1.00 0.00 H new ATOM 0 HG SER A 19 -6.233 -12.270 4.685 1.00 0.00 H new ATOM 326 N ARG A 20 -5.647 -10.784 -0.363 1.00 0.00 N ATOM 327 CA ARG A 20 -6.042 -9.921 -1.468 1.00 0.00 C ATOM 328 C ARG A 20 -7.400 -9.284 -1.216 1.00 0.00 C ATOM 329 O ARG A 20 -7.651 -8.177 -1.672 1.00 0.00 O ATOM 330 CB ARG A 20 -6.048 -10.673 -2.799 1.00 0.00 C ATOM 331 CG ARG A 20 -5.474 -9.841 -3.936 1.00 0.00 C ATOM 332 CD ARG A 20 -5.790 -10.426 -5.301 1.00 0.00 C ATOM 333 NE ARG A 20 -5.501 -9.473 -6.375 1.00 0.00 N ATOM 334 CZ ARG A 20 -6.322 -9.218 -7.393 1.00 0.00 C ATOM 335 NH1 ARG A 20 -7.465 -9.879 -7.509 1.00 0.00 N ATOM 336 NH2 ARG A 20 -5.994 -8.308 -8.302 1.00 0.00 N ATOM 0 H ARG A 20 -5.651 -11.781 -0.577 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.297 -9.128 -1.532 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.471 -11.592 -2.697 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.069 -10.964 -3.045 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.872 -8.828 -3.877 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.393 -9.766 -3.818 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.206 -11.334 -5.452 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.841 -10.712 -5.341 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.613 -8.972 -6.341 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.718 -10.585 -6.818 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.091 -9.682 -8.289 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -5.112 -7.802 -8.222 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -6.624 -8.115 -9.080 1.00 0.00 H new ATOM 350 N THR A 21 -8.235 -9.932 -0.411 1.00 0.00 N ATOM 351 CA THR A 21 -9.516 -9.348 -0.020 1.00 0.00 C ATOM 352 C THR A 21 -9.283 -8.104 0.828 1.00 0.00 C ATOM 353 O THR A 21 -9.888 -7.053 0.604 1.00 0.00 O ATOM 354 CB THR A 21 -10.359 -10.353 0.782 1.00 0.00 C ATOM 355 OG1 THR A 21 -9.492 -11.277 1.453 1.00 0.00 O ATOM 356 CG2 THR A 21 -11.312 -11.108 -0.130 1.00 0.00 C ATOM 0 H THR A 21 -8.051 -10.855 -0.018 1.00 0.00 H new ATOM 0 HA THR A 21 -10.056 -9.082 -0.929 1.00 0.00 H new ATOM 0 HB THR A 21 -10.950 -9.805 1.516 1.00 0.00 H new ATOM 0 HG1 THR A 21 -10.029 -11.917 1.966 1.00 0.00 H new ATOM 0 HG21 THR A 21 -11.898 -11.813 0.460 1.00 0.00 H new ATOM 0 HG22 THR A 21 -11.981 -10.402 -0.621 1.00 0.00 H new ATOM 0 HG23 THR A 21 -10.741 -11.651 -0.883 1.00 0.00 H new ATOM 364 N ILE A 22 -8.321 -8.217 1.736 1.00 0.00 N ATOM 365 CA ILE A 22 -7.907 -7.113 2.582 1.00 0.00 C ATOM 366 C ILE A 22 -7.336 -5.980 1.731 1.00 0.00 C ATOM 367 O ILE A 22 -7.694 -4.815 1.910 1.00 0.00 O ATOM 368 CB ILE A 22 -6.853 -7.594 3.610 1.00 0.00 C ATOM 369 CG1 ILE A 22 -7.541 -8.304 4.777 1.00 0.00 C ATOM 370 CG2 ILE A 22 -5.998 -6.442 4.117 1.00 0.00 C ATOM 371 CD1 ILE A 22 -6.601 -9.151 5.607 1.00 0.00 C ATOM 0 H ILE A 22 -7.807 -9.082 1.904 1.00 0.00 H new ATOM 0 HA ILE A 22 -8.778 -6.740 3.121 1.00 0.00 H new ATOM 0 HB ILE A 22 -6.190 -8.297 3.106 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -8.009 -7.559 5.420 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -8.339 -8.936 4.388 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.270 -6.818 4.836 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.475 -5.981 3.279 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.635 -5.701 4.599 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.157 -9.625 6.416 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.151 -9.919 4.978 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.817 -8.520 6.026 1.00 0.00 H new ATOM 382 N LEU A 23 -6.497 -6.347 0.770 1.00 0.00 N ATOM 383 CA LEU A 23 -5.886 -5.386 -0.136 1.00 0.00 C ATOM 384 C LEU A 23 -6.936 -4.747 -1.048 1.00 0.00 C ATOM 385 O LEU A 23 -6.875 -3.554 -1.334 1.00 0.00 O ATOM 386 CB LEU A 23 -4.805 -6.081 -0.970 1.00 0.00 C ATOM 387 CG LEU A 23 -3.611 -5.215 -1.408 1.00 0.00 C ATOM 388 CD1 LEU A 23 -3.451 -5.271 -2.913 1.00 0.00 C ATOM 389 CD2 LEU A 23 -3.755 -3.771 -0.946 1.00 0.00 C ATOM 0 H LEU A 23 -6.223 -7.314 0.598 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.429 -4.592 0.454 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.422 -6.925 -0.396 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -5.275 -6.491 -1.864 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.718 -5.622 -0.934 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.603 -4.655 -3.212 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.277 -6.302 -3.222 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.357 -4.897 -3.389 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -2.891 -3.195 -1.277 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.662 -3.341 -1.372 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.816 -3.741 0.142 1.00 0.00 H new ATOM 401 N GLN A 24 -7.896 -5.545 -1.502 1.00 0.00 N ATOM 402 CA GLN A 24 -8.957 -5.049 -2.371 1.00 0.00 C ATOM 403 C GLN A 24 -9.789 -4.004 -1.647 1.00 0.00 C ATOM 404 O GLN A 24 -9.986 -2.895 -2.148 1.00 0.00 O ATOM 405 CB GLN A 24 -9.854 -6.199 -2.836 1.00 0.00 C ATOM 406 CG GLN A 24 -9.821 -6.423 -4.338 1.00 0.00 C ATOM 407 CD GLN A 24 -8.823 -7.487 -4.743 1.00 0.00 C ATOM 408 OE1 GLN A 24 -7.628 -7.218 -4.863 1.00 0.00 O ATOM 409 NE2 GLN A 24 -9.307 -8.700 -4.952 1.00 0.00 N ATOM 0 H GLN A 24 -7.961 -6.539 -1.283 1.00 0.00 H new ATOM 0 HA GLN A 24 -8.495 -4.590 -3.245 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.546 -7.116 -2.333 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.880 -5.996 -2.529 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -10.815 -6.712 -4.681 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -9.571 -5.486 -4.837 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.305 -8.877 -4.841 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.682 -9.459 -5.225 1.00 0.00 H new ATOM 418 N GLN A 25 -10.212 -4.344 -0.435 1.00 0.00 N ATOM 419 CA GLN A 25 -10.973 -3.425 0.399 1.00 0.00 C ATOM 420 C GLN A 25 -10.155 -2.169 0.694 1.00 0.00 C ATOM 421 O GLN A 25 -10.682 -1.056 0.702 1.00 0.00 O ATOM 422 CB GLN A 25 -11.375 -4.107 1.710 1.00 0.00 C ATOM 423 CG GLN A 25 -12.583 -5.025 1.579 1.00 0.00 C ATOM 424 CD GLN A 25 -12.660 -6.055 2.693 1.00 0.00 C ATOM 425 OE1 GLN A 25 -12.710 -5.708 3.874 1.00 0.00 O ATOM 426 NE2 GLN A 25 -12.676 -7.326 2.325 1.00 0.00 N ATOM 0 H GLN A 25 -10.039 -5.254 -0.008 1.00 0.00 H new ATOM 0 HA GLN A 25 -11.875 -3.137 -0.141 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -10.529 -4.685 2.082 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -11.591 -3.342 2.456 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -13.493 -4.424 1.582 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -12.542 -5.538 0.618 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -12.633 -7.571 1.336 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -12.731 -8.061 3.031 1.00 0.00 H new ATOM 435 N HIS A 26 -8.857 -2.363 0.902 1.00 0.00 N ATOM 436 CA HIS A 26 -7.946 -1.268 1.197 1.00 0.00 C ATOM 437 C HIS A 26 -7.767 -0.350 -0.013 1.00 0.00 C ATOM 438 O HIS A 26 -7.879 0.865 0.109 1.00 0.00 O ATOM 439 CB HIS A 26 -6.583 -1.818 1.647 1.00 0.00 C ATOM 440 CG HIS A 26 -5.549 -0.754 1.883 1.00 0.00 C ATOM 441 ND1 HIS A 26 -5.188 -0.288 3.137 1.00 0.00 N ATOM 442 CD2 HIS A 26 -4.828 -0.025 0.991 1.00 0.00 C ATOM 443 CE1 HIS A 26 -4.284 0.695 2.964 1.00 0.00 C ATOM 444 NE2 HIS A 26 -4.048 0.875 1.684 1.00 0.00 N ATOM 0 H HIS A 26 -8.411 -3.280 0.871 1.00 0.00 H new ATOM 0 HA HIS A 26 -8.381 -0.680 2.005 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -6.718 -2.391 2.564 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -6.213 -2.510 0.891 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -5.543 -0.628 4.031 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.861 -0.133 -0.083 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.820 1.255 3.762 1.00 0.00 H new ATOM 452 N MET A 27 -7.420 -0.930 -1.159 1.00 0.00 N ATOM 453 CA MET A 27 -7.112 -0.152 -2.356 1.00 0.00 C ATOM 454 C MET A 27 -8.331 0.616 -2.846 1.00 0.00 C ATOM 455 O MET A 27 -8.203 1.637 -3.526 1.00 0.00 O ATOM 456 CB MET A 27 -6.589 -1.064 -3.467 1.00 0.00 C ATOM 457 CG MET A 27 -5.078 -1.231 -3.460 1.00 0.00 C ATOM 458 SD MET A 27 -4.461 -1.997 -4.971 1.00 0.00 S ATOM 459 CE MET A 27 -2.930 -1.094 -5.206 1.00 0.00 C ATOM 0 H MET A 27 -7.345 -1.940 -1.284 1.00 0.00 H new ATOM 0 HA MET A 27 -6.338 0.569 -2.092 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.055 -2.045 -3.369 1.00 0.00 H new ATOM 0 HB3 MET A 27 -6.897 -0.660 -4.432 1.00 0.00 H new ATOM 0 HG2 MET A 27 -4.608 -0.256 -3.333 1.00 0.00 H new ATOM 0 HG3 MET A 27 -4.787 -1.839 -2.603 1.00 0.00 H new ATOM 0 HE1 MET A 27 -2.813 -0.845 -6.261 1.00 0.00 H new ATOM 0 HE2 MET A 27 -2.954 -0.177 -4.617 1.00 0.00 H new ATOM 0 HE3 MET A 27 -2.091 -1.710 -4.883 1.00 0.00 H new ATOM 469 N LYS A 28 -9.505 0.127 -2.483 1.00 0.00 N ATOM 470 CA LYS A 28 -10.754 0.770 -2.865 1.00 0.00 C ATOM 471 C LYS A 28 -11.058 1.939 -1.933 1.00 0.00 C ATOM 472 O LYS A 28 -11.918 2.773 -2.217 1.00 0.00 O ATOM 473 CB LYS A 28 -11.897 -0.247 -2.839 1.00 0.00 C ATOM 474 CG LYS A 28 -12.200 -0.873 -4.195 1.00 0.00 C ATOM 475 CD LYS A 28 -10.931 -1.179 -4.983 1.00 0.00 C ATOM 476 CE LYS A 28 -10.897 -0.411 -6.297 1.00 0.00 C ATOM 477 NZ LYS A 28 -9.595 -0.555 -7.000 1.00 0.00 N ATOM 0 H LYS A 28 -9.621 -0.717 -1.922 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.653 1.157 -3.879 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -11.649 -1.039 -2.132 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -12.797 0.243 -2.467 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -12.767 -1.793 -4.050 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -12.831 -0.197 -4.773 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.058 -0.919 -4.385 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.874 -2.249 -5.183 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.698 -0.767 -6.944 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -11.088 0.644 -6.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.619 -0.015 -7.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.832 -0.192 -6.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.423 -1.559 -7.209 1.00 0.00 H new ATOM 491 N LYS A 29 -10.292 2.027 -0.857 1.00 0.00 N ATOM 492 CA LYS A 29 -10.411 3.129 0.083 1.00 0.00 C ATOM 493 C LYS A 29 -9.240 4.088 -0.087 1.00 0.00 C ATOM 494 O LYS A 29 -9.404 5.309 -0.050 1.00 0.00 O ATOM 495 CB LYS A 29 -10.462 2.599 1.517 1.00 0.00 C ATOM 496 CG LYS A 29 -11.237 3.495 2.468 1.00 0.00 C ATOM 497 CD LYS A 29 -10.309 4.311 3.353 1.00 0.00 C ATOM 498 CE LYS A 29 -9.578 3.436 4.357 1.00 0.00 C ATOM 499 NZ LYS A 29 -8.359 4.103 4.883 1.00 0.00 N ATOM 0 H LYS A 29 -9.576 1.343 -0.612 1.00 0.00 H new ATOM 0 HA LYS A 29 -11.337 3.667 -0.120 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -10.916 1.608 1.514 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.444 2.482 1.889 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -11.877 4.166 1.895 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -11.891 2.885 3.091 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.584 4.837 2.732 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.885 5.070 3.883 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.246 3.195 5.184 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.302 2.493 3.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -7.887 3.476 5.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -7.710 4.311 4.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -8.625 4.990 5.356 1.00 0.00 H new ATOM 513 N CYS A 30 -8.065 3.512 -0.308 1.00 0.00 N ATOM 514 CA CYS A 30 -6.852 4.275 -0.544 1.00 0.00 C ATOM 515 C CYS A 30 -6.972 5.061 -1.845 1.00 0.00 C ATOM 516 O CYS A 30 -6.784 6.276 -1.865 1.00 0.00 O ATOM 517 CB CYS A 30 -5.647 3.330 -0.607 1.00 0.00 C ATOM 518 SG CYS A 30 -4.121 3.987 0.152 1.00 0.00 S ATOM 0 H CYS A 30 -7.929 2.501 -0.328 1.00 0.00 H new ATOM 0 HA CYS A 30 -6.709 4.978 0.277 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -5.909 2.395 -0.112 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -5.444 3.092 -1.651 1.00 0.00 H new ATOM 0 HG CYS A 30 -3.137 3.167 -0.071 1.00 0.00 H new