USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 221 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 150:sc= -4.88! (180deg=-7.37!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN :FLIP amide:sc= -0.0439 F(o=-0.79,f=-0.044) USER MOD Single : A 12 SER OG : rot -51:sc= 1.24 USER MOD Single : A 13 ASN : amide:sc= -0.0624 X(o=-0.062,f=0) USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 160:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -143:sc= -1.05 (180deg=-2.02!) USER MOD ----------------------------------------------------------------- ATOM 35 N LYS A 4 -5.103 1.958 4.608 1.00 0.00 N ATOM 36 CA LYS A 4 -3.974 1.746 5.558 1.00 0.00 C ATOM 37 C LYS A 4 -3.214 0.472 5.185 1.00 0.00 C ATOM 38 O LYS A 4 -3.743 -0.404 4.530 1.00 0.00 O ATOM 39 CB LYS A 4 -4.635 1.589 6.927 1.00 0.00 C ATOM 40 CG LYS A 4 -3.894 2.444 7.957 1.00 0.00 C ATOM 41 CD LYS A 4 -2.917 1.565 8.740 1.00 0.00 C ATOM 42 CE LYS A 4 -3.513 1.234 10.109 1.00 0.00 C ATOM 43 NZ LYS A 4 -3.195 -0.204 10.330 1.00 0.00 N ATOM 0 HA LYS A 4 -3.257 2.567 5.543 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -5.681 1.891 6.874 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.621 0.542 7.231 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.355 3.249 7.457 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.606 2.911 8.638 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.715 0.647 8.188 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -1.964 2.081 8.861 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.079 1.859 10.890 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -4.589 1.407 10.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -3.572 -0.505 11.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -3.626 -0.775 9.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -2.164 -0.337 10.318 1.00 0.00 H new ATOM 57 N PHE A 5 -1.982 0.356 5.594 1.00 0.00 N ATOM 58 CA PHE A 5 -1.203 -0.865 5.258 1.00 0.00 C ATOM 59 C PHE A 5 -2.017 -2.117 5.580 1.00 0.00 C ATOM 60 O PHE A 5 -2.953 -2.084 6.355 1.00 0.00 O ATOM 61 CB PHE A 5 0.040 -0.806 6.144 1.00 0.00 C ATOM 62 CG PHE A 5 0.948 -1.982 5.851 1.00 0.00 C ATOM 63 CD1 PHE A 5 0.681 -3.245 6.405 1.00 0.00 C ATOM 64 CD2 PHE A 5 2.076 -1.802 5.041 1.00 0.00 C ATOM 65 CE1 PHE A 5 1.543 -4.318 6.144 1.00 0.00 C ATOM 66 CE2 PHE A 5 2.937 -2.874 4.787 1.00 0.00 C ATOM 67 CZ PHE A 5 2.672 -4.131 5.336 1.00 0.00 C ATOM 0 H PHE A 5 -1.482 1.053 6.146 1.00 0.00 H new ATOM 0 HA PHE A 5 -0.950 -0.907 4.199 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.575 0.128 5.971 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -0.252 -0.816 7.194 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.187 -3.389 7.031 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.281 -0.833 4.611 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.337 -5.290 6.566 1.00 0.00 H new ATOM 0 HE2 PHE A 5 3.808 -2.730 4.165 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.337 -4.958 5.138 1.00 0.00 H new ATOM 77 N MET A 6 -1.651 -3.222 5.001 1.00 0.00 N ATOM 78 CA MET A 6 -2.372 -4.498 5.270 1.00 0.00 C ATOM 79 C MET A 6 -3.748 -4.514 4.596 1.00 0.00 C ATOM 80 O MET A 6 -4.552 -5.394 4.834 1.00 0.00 O ATOM 81 CB MET A 6 -2.513 -4.583 6.792 1.00 0.00 C ATOM 82 CG MET A 6 -1.869 -5.879 7.290 1.00 0.00 C ATOM 83 SD MET A 6 -1.199 -5.623 8.951 1.00 0.00 S ATOM 84 CE MET A 6 0.440 -6.329 8.651 1.00 0.00 C ATOM 0 H MET A 6 -0.874 -3.299 4.345 1.00 0.00 H new ATOM 0 HA MET A 6 -1.826 -5.351 4.867 1.00 0.00 H new ATOM 0 HB2 MET A 6 -2.035 -3.723 7.261 1.00 0.00 H new ATOM 0 HB3 MET A 6 -3.566 -4.556 7.073 1.00 0.00 H new ATOM 0 HG2 MET A 6 -2.606 -6.682 7.304 1.00 0.00 H new ATOM 0 HG3 MET A 6 -1.075 -6.187 6.610 1.00 0.00 H new ATOM 0 HE1 MET A 6 1.171 -5.837 9.292 1.00 0.00 H new ATOM 0 HE2 MET A 6 0.423 -7.396 8.873 1.00 0.00 H new ATOM 0 HE3 MET A 6 0.715 -6.180 7.607 1.00 0.00 H new ATOM 94 N TRP A 7 -4.029 -3.559 3.757 1.00 0.00 N ATOM 95 CA TRP A 7 -5.355 -3.541 3.078 1.00 0.00 C ATOM 96 C TRP A 7 -5.346 -4.449 1.843 1.00 0.00 C ATOM 97 O TRP A 7 -4.416 -4.441 1.061 1.00 0.00 O ATOM 98 CB TRP A 7 -5.574 -2.086 2.669 1.00 0.00 C ATOM 99 CG TRP A 7 -6.248 -1.362 3.782 1.00 0.00 C ATOM 100 CD1 TRP A 7 -5.988 -1.543 5.097 1.00 0.00 C ATOM 101 CD2 TRP A 7 -7.286 -0.350 3.705 1.00 0.00 C ATOM 102 NE1 TRP A 7 -6.810 -0.704 5.830 1.00 0.00 N ATOM 103 CE2 TRP A 7 -7.624 0.048 5.016 1.00 0.00 C ATOM 104 CE3 TRP A 7 -7.960 0.252 2.632 1.00 0.00 C ATOM 105 CZ2 TRP A 7 -8.596 1.010 5.260 1.00 0.00 C ATOM 106 CZ3 TRP A 7 -8.944 1.226 2.871 1.00 0.00 C ATOM 107 CH2 TRP A 7 -9.262 1.604 4.184 1.00 0.00 C ATOM 0 H TRP A 7 -3.402 -2.793 3.512 1.00 0.00 H new ATOM 0 HA TRP A 7 -6.148 -3.908 3.729 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -4.620 -1.613 2.437 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -6.182 -2.037 1.766 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.260 -2.228 5.507 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -6.812 -0.650 6.849 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -7.722 -0.034 1.618 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -8.835 1.297 6.273 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -9.458 1.686 2.040 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -10.020 2.352 4.363 1.00 0.00 H new ATOM 118 N LYS A 8 -6.382 -5.223 1.660 1.00 0.00 N ATOM 119 CA LYS A 8 -6.445 -6.124 0.471 1.00 0.00 C ATOM 120 C LYS A 8 -6.995 -5.351 -0.731 1.00 0.00 C ATOM 121 O LYS A 8 -8.086 -4.819 -0.691 1.00 0.00 O ATOM 122 CB LYS A 8 -7.402 -7.248 0.871 1.00 0.00 C ATOM 123 CG LYS A 8 -8.710 -6.646 1.389 1.00 0.00 C ATOM 124 CD LYS A 8 -9.883 -7.184 0.569 1.00 0.00 C ATOM 125 CE LYS A 8 -10.733 -8.110 1.443 1.00 0.00 C ATOM 126 NZ LYS A 8 -12.093 -7.504 1.438 1.00 0.00 N ATOM 0 H LYS A 8 -7.188 -5.271 2.283 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.466 -6.512 0.188 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.600 -7.893 0.015 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.946 -7.871 1.641 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -8.845 -6.895 2.442 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -8.674 -5.559 1.321 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -10.490 -6.358 0.197 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -9.514 -7.726 -0.302 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -10.751 -9.124 1.043 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -10.333 -8.174 2.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -12.733 -8.084 2.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -12.046 -6.542 1.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -12.451 -7.462 0.462 1.00 0.00 H new ATOM 140 N CYS A 9 -6.239 -5.265 -1.791 1.00 0.00 N ATOM 141 CA CYS A 9 -6.709 -4.504 -2.985 1.00 0.00 C ATOM 142 C CYS A 9 -6.502 -5.318 -4.263 1.00 0.00 C ATOM 143 O CYS A 9 -6.270 -6.510 -4.229 1.00 0.00 O ATOM 144 CB CYS A 9 -5.865 -3.217 -3.033 1.00 0.00 C ATOM 145 SG CYS A 9 -4.417 -3.324 -1.945 1.00 0.00 S ATOM 0 H CYS A 9 -5.316 -5.689 -1.883 1.00 0.00 H new ATOM 0 HA CYS A 9 -7.774 -4.284 -2.914 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.538 -3.034 -4.057 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.480 -2.367 -2.738 1.00 0.00 H new ATOM 150 N LYS A 10 -6.602 -4.674 -5.394 1.00 0.00 N ATOM 151 CA LYS A 10 -6.431 -5.391 -6.693 1.00 0.00 C ATOM 152 C LYS A 10 -4.960 -5.426 -7.121 1.00 0.00 C ATOM 153 O LYS A 10 -4.465 -6.436 -7.581 1.00 0.00 O ATOM 154 CB LYS A 10 -7.267 -4.589 -7.696 1.00 0.00 C ATOM 155 CG LYS A 10 -6.670 -3.188 -7.870 1.00 0.00 C ATOM 156 CD LYS A 10 -7.732 -2.246 -8.438 1.00 0.00 C ATOM 157 CE LYS A 10 -7.636 -2.227 -9.964 1.00 0.00 C ATOM 158 NZ LYS A 10 -9.000 -2.591 -10.438 1.00 0.00 N ATOM 0 H LYS A 10 -6.796 -3.676 -5.476 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.749 -6.431 -6.625 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -7.293 -5.105 -8.656 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -8.297 -4.514 -7.347 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.311 -2.813 -6.912 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.810 -3.228 -8.538 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.725 -2.573 -8.130 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.590 -1.240 -8.042 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.340 -1.243 -10.329 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.891 -2.937 -10.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -9.015 -2.599 -11.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -9.252 -3.535 -10.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -9.687 -1.893 -10.087 1.00 0.00 H new ATOM 172 N ASN A 11 -4.257 -4.337 -6.984 1.00 0.00 N ATOM 173 CA ASN A 11 -2.822 -4.321 -7.397 1.00 0.00 C ATOM 174 C ASN A 11 -2.115 -3.083 -6.843 1.00 0.00 C ATOM 175 O ASN A 11 -1.030 -3.164 -6.304 1.00 0.00 O ATOM 176 CB ASN A 11 -2.852 -4.278 -8.924 1.00 0.00 C ATOM 177 CG ASN A 11 -2.269 -5.578 -9.485 1.00 0.00 C ATOM 178 OD1 ASN A 11 -1.012 -5.618 -9.836 1.00 0.00 O flip ATOM 179 ND2 ASN A 11 -2.965 -6.566 -9.606 1.00 0.00 N flip ATOM 0 H ASN A 11 -4.611 -3.458 -6.605 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.279 -5.187 -7.019 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -3.876 -4.146 -9.274 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.278 -3.424 -9.285 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -3.947 -6.535 -9.332 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -2.568 -7.427 -9.982 1.00 0.00 H new ATOM 186 N SER A 12 -2.724 -1.939 -6.972 1.00 0.00 N ATOM 187 CA SER A 12 -2.096 -0.695 -6.455 1.00 0.00 C ATOM 188 C SER A 12 -2.983 0.516 -6.758 1.00 0.00 C ATOM 189 O SER A 12 -2.502 1.614 -6.952 1.00 0.00 O ATOM 190 CB SER A 12 -0.761 -0.577 -7.191 1.00 0.00 C ATOM 191 OG SER A 12 -0.152 0.665 -6.860 1.00 0.00 O ATOM 0 H SER A 12 -3.634 -1.812 -7.415 1.00 0.00 H new ATOM 0 HA SER A 12 -1.961 -0.728 -5.374 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.105 -1.402 -6.914 1.00 0.00 H new ATOM 0 HB3 SER A 12 -0.919 -0.643 -8.268 1.00 0.00 H new ATOM 0 HG SER A 12 -0.793 1.392 -7.003 1.00 0.00 H new ATOM 197 N ASN A 13 -4.273 0.327 -6.794 1.00 0.00 N ATOM 198 CA ASN A 13 -5.182 1.474 -7.077 1.00 0.00 C ATOM 199 C ASN A 13 -6.008 1.806 -5.835 1.00 0.00 C ATOM 200 O ASN A 13 -6.891 2.641 -5.867 1.00 0.00 O ATOM 201 CB ASN A 13 -6.086 0.995 -8.213 1.00 0.00 C ATOM 202 CG ASN A 13 -6.010 1.985 -9.378 1.00 0.00 C ATOM 203 OD1 ASN A 13 -7.019 2.490 -9.829 1.00 0.00 O ATOM 204 ND2 ASN A 13 -4.846 2.287 -9.888 1.00 0.00 N ATOM 0 H ASN A 13 -4.736 -0.569 -6.640 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.637 2.378 -7.348 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -5.778 0.003 -8.544 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -7.114 0.908 -7.862 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -4.785 2.946 -10.664 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -3.998 1.864 -9.510 1.00 0.00 H new ATOM 211 N ASP A 14 -5.728 1.159 -4.737 1.00 0.00 N ATOM 212 CA ASP A 14 -6.498 1.435 -3.491 1.00 0.00 C ATOM 213 C ASP A 14 -5.541 1.696 -2.324 1.00 0.00 C ATOM 214 O ASP A 14 -5.958 2.009 -1.226 1.00 0.00 O ATOM 215 CB ASP A 14 -7.319 0.169 -3.247 1.00 0.00 C ATOM 216 CG ASP A 14 -8.709 0.333 -3.865 1.00 0.00 C ATOM 217 OD1 ASP A 14 -8.982 1.401 -4.386 1.00 0.00 O ATOM 218 OD2 ASP A 14 -9.477 -0.614 -3.809 1.00 0.00 O ATOM 0 H ASP A 14 -4.999 0.451 -4.649 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.131 2.318 -3.581 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.815 -0.693 -3.684 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -7.405 -0.020 -2.177 1.00 0.00 H new ATOM 223 N CYS A 15 -4.260 1.565 -2.552 1.00 0.00 N ATOM 224 CA CYS A 15 -3.277 1.800 -1.457 1.00 0.00 C ATOM 225 C CYS A 15 -3.026 3.298 -1.266 1.00 0.00 C ATOM 226 O CYS A 15 -3.128 4.080 -2.190 1.00 0.00 O ATOM 227 CB CYS A 15 -2.005 1.099 -1.928 1.00 0.00 C ATOM 228 SG CYS A 15 -2.296 -0.684 -1.982 1.00 0.00 S ATOM 0 H CYS A 15 -3.853 1.305 -3.451 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.630 1.422 -0.497 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.719 1.463 -2.915 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.180 1.325 -1.253 1.00 0.00 H new ATOM 233 N CYS A 16 -2.698 3.699 -0.069 1.00 0.00 N ATOM 234 CA CYS A 16 -2.435 5.142 0.194 1.00 0.00 C ATOM 235 C CYS A 16 -1.162 5.595 -0.525 1.00 0.00 C ATOM 236 O CYS A 16 -0.387 4.789 -1.001 1.00 0.00 O ATOM 237 CB CYS A 16 -2.254 5.235 1.707 1.00 0.00 C ATOM 238 SG CYS A 16 -3.763 5.896 2.451 1.00 0.00 S ATOM 0 H CYS A 16 -2.600 3.087 0.741 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.242 5.780 -0.166 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.033 4.251 2.119 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.406 5.878 1.944 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.613 5.974 3.740 1.00 0.00 H new ATOM 243 N LYS A 17 -0.937 6.877 -0.608 1.00 0.00 N ATOM 244 CA LYS A 17 0.286 7.374 -1.296 1.00 0.00 C ATOM 245 C LYS A 17 1.514 6.609 -0.795 1.00 0.00 C ATOM 246 O LYS A 17 1.554 6.149 0.329 1.00 0.00 O ATOM 247 CB LYS A 17 0.382 8.852 -0.922 1.00 0.00 C ATOM 248 CG LYS A 17 1.560 9.490 -1.663 1.00 0.00 C ATOM 249 CD LYS A 17 1.033 10.452 -2.730 1.00 0.00 C ATOM 250 CE LYS A 17 0.819 11.836 -2.109 1.00 0.00 C ATOM 251 NZ LYS A 17 -0.278 12.450 -2.908 1.00 0.00 N ATOM 0 H LYS A 17 -1.547 7.601 -0.229 1.00 0.00 H new ATOM 0 HA LYS A 17 0.241 7.234 -2.376 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.545 9.365 -1.180 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.515 8.958 0.155 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.199 10.025 -0.960 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.173 8.717 -2.126 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.740 10.518 -3.557 1.00 0.00 H new ATOM 0 HD3 LYS A 17 0.096 10.077 -3.142 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.546 11.759 -1.057 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.728 12.436 -2.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.483 13.402 -2.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.013 12.517 -3.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -1.132 11.861 -2.836 1.00 0.00 H new ATOM 265 N ASP A 18 2.513 6.462 -1.622 1.00 0.00 N ATOM 266 CA ASP A 18 3.731 5.718 -1.191 1.00 0.00 C ATOM 267 C ASP A 18 3.340 4.314 -0.732 1.00 0.00 C ATOM 268 O ASP A 18 4.092 3.633 -0.063 1.00 0.00 O ATOM 269 CB ASP A 18 4.307 6.527 -0.029 1.00 0.00 C ATOM 270 CG ASP A 18 5.145 7.682 -0.579 1.00 0.00 C ATOM 271 OD1 ASP A 18 4.609 8.464 -1.348 1.00 0.00 O ATOM 272 OD2 ASP A 18 6.309 7.764 -0.223 1.00 0.00 O ATOM 0 H ASP A 18 2.539 6.824 -2.575 1.00 0.00 H new ATOM 0 HA ASP A 18 4.457 5.604 -1.996 1.00 0.00 H new ATOM 0 HB2 ASP A 18 3.501 6.913 0.594 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.921 5.887 0.605 1.00 0.00 H new ATOM 277 N LEU A 19 2.167 3.875 -1.095 1.00 0.00 N ATOM 278 CA LEU A 19 1.716 2.514 -0.695 1.00 0.00 C ATOM 279 C LEU A 19 1.217 1.761 -1.928 1.00 0.00 C ATOM 280 O LEU A 19 0.537 2.314 -2.770 1.00 0.00 O ATOM 281 CB LEU A 19 0.575 2.750 0.297 1.00 0.00 C ATOM 282 CG LEU A 19 0.474 1.565 1.259 1.00 0.00 C ATOM 283 CD1 LEU A 19 1.703 1.530 2.169 1.00 0.00 C ATOM 284 CD2 LEU A 19 -0.785 1.716 2.118 1.00 0.00 C ATOM 0 H LEU A 19 1.498 4.404 -1.655 1.00 0.00 H new ATOM 0 HA LEU A 19 2.513 1.917 -0.252 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.750 3.670 0.855 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.366 2.877 -0.239 1.00 0.00 H new ATOM 0 HG LEU A 19 0.422 0.639 0.686 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.626 0.684 2.852 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.602 1.425 1.562 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.758 2.455 2.742 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.860 0.873 2.805 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.728 2.644 2.687 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.664 1.739 1.474 1.00 0.00 H new ATOM 296 N VAL A 20 1.557 0.511 -2.051 1.00 0.00 N ATOM 297 CA VAL A 20 1.106 -0.262 -3.242 1.00 0.00 C ATOM 298 C VAL A 20 0.686 -1.674 -2.836 1.00 0.00 C ATOM 299 O VAL A 20 1.290 -2.293 -1.985 1.00 0.00 O ATOM 300 CB VAL A 20 2.329 -0.314 -4.156 1.00 0.00 C ATOM 301 CG1 VAL A 20 2.810 1.107 -4.451 1.00 0.00 C ATOM 302 CG2 VAL A 20 3.445 -1.096 -3.462 1.00 0.00 C ATOM 0 H VAL A 20 2.125 -0.009 -1.382 1.00 0.00 H new ATOM 0 HA VAL A 20 0.244 0.195 -3.728 1.00 0.00 H new ATOM 0 HB VAL A 20 2.064 -0.806 -5.092 1.00 0.00 H new ATOM 0 HG11 VAL A 20 3.683 1.068 -5.103 1.00 0.00 H new ATOM 0 HG12 VAL A 20 2.014 1.666 -4.943 1.00 0.00 H new ATOM 0 HG13 VAL A 20 3.077 1.602 -3.517 1.00 0.00 H new ATOM 0 HG21 VAL A 20 4.320 -1.135 -4.111 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.709 -0.601 -2.527 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.103 -2.109 -3.252 1.00 0.00 H new ATOM 312 N CYS A 21 -0.343 -2.192 -3.447 1.00 0.00 N ATOM 313 CA CYS A 21 -0.795 -3.568 -3.104 1.00 0.00 C ATOM 314 C CYS A 21 0.235 -4.586 -3.596 1.00 0.00 C ATOM 315 O CYS A 21 0.710 -4.510 -4.712 1.00 0.00 O ATOM 316 CB CYS A 21 -2.124 -3.738 -3.839 1.00 0.00 C ATOM 317 SG CYS A 21 -3.250 -4.716 -2.819 1.00 0.00 S ATOM 0 H CYS A 21 -0.890 -1.722 -4.168 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.907 -3.721 -2.031 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.562 -2.763 -4.052 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.962 -4.231 -4.798 1.00 0.00 H new ATOM 322 N SER A 22 0.595 -5.532 -2.773 1.00 0.00 N ATOM 323 CA SER A 22 1.607 -6.538 -3.204 1.00 0.00 C ATOM 324 C SER A 22 1.112 -7.960 -2.935 1.00 0.00 C ATOM 325 O SER A 22 0.577 -8.257 -1.879 1.00 0.00 O ATOM 326 CB SER A 22 2.844 -6.237 -2.362 1.00 0.00 C ATOM 327 OG SER A 22 4.010 -6.484 -3.137 1.00 0.00 O ATOM 0 H SER A 22 0.235 -5.652 -1.826 1.00 0.00 H new ATOM 0 HA SER A 22 1.809 -6.477 -4.273 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.828 -5.199 -2.029 1.00 0.00 H new ATOM 0 HB3 SER A 22 2.849 -6.859 -1.467 1.00 0.00 H new ATOM 0 HG SER A 22 4.771 -6.006 -2.745 1.00 0.00 H new ATOM 333 N SER A 23 1.293 -8.840 -3.887 1.00 0.00 N ATOM 334 CA SER A 23 0.850 -10.245 -3.713 1.00 0.00 C ATOM 335 C SER A 23 1.728 -10.947 -2.675 1.00 0.00 C ATOM 336 O SER A 23 1.338 -11.936 -2.086 1.00 0.00 O ATOM 337 CB SER A 23 1.026 -10.888 -5.089 1.00 0.00 C ATOM 338 OG SER A 23 2.353 -11.386 -5.206 1.00 0.00 O ATOM 0 H SER A 23 1.734 -8.637 -4.784 1.00 0.00 H new ATOM 0 HA SER A 23 -0.179 -10.316 -3.360 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.308 -11.698 -5.220 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.829 -10.157 -5.873 1.00 0.00 H new ATOM 0 HG SER A 23 2.470 -11.801 -6.086 1.00 0.00 H new ATOM 344 N ARG A 24 2.907 -10.438 -2.442 1.00 0.00 N ATOM 345 CA ARG A 24 3.803 -11.072 -1.436 1.00 0.00 C ATOM 346 C ARG A 24 3.357 -10.654 -0.039 1.00 0.00 C ATOM 347 O ARG A 24 3.246 -11.461 0.863 1.00 0.00 O ATOM 348 CB ARG A 24 5.198 -10.525 -1.742 1.00 0.00 C ATOM 349 CG ARG A 24 6.252 -11.548 -1.315 1.00 0.00 C ATOM 350 CD ARG A 24 6.719 -11.239 0.108 1.00 0.00 C ATOM 351 NE ARG A 24 8.133 -10.793 -0.040 1.00 0.00 N ATOM 352 CZ ARG A 24 9.023 -11.603 -0.546 1.00 0.00 C ATOM 353 NH1 ARG A 24 8.982 -12.876 -0.263 1.00 0.00 N ATOM 354 NH2 ARG A 24 9.955 -11.138 -1.335 1.00 0.00 N ATOM 0 H ARG A 24 3.287 -9.612 -2.904 1.00 0.00 H new ATOM 0 HA ARG A 24 3.785 -12.161 -1.478 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.292 -10.313 -2.807 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.355 -9.584 -1.215 1.00 0.00 H new ATOM 0 HG2 ARG A 24 5.836 -12.555 -1.362 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.099 -11.521 -2.001 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.106 -10.462 0.565 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.647 -12.119 0.747 1.00 0.00 H new ATOM 0 HE ARG A 24 8.405 -9.855 0.254 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.255 -13.238 0.354 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.677 -13.509 -0.658 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.987 -10.143 -1.555 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.651 -11.770 -1.731 1.00 0.00 H new ATOM 368 N TRP A 25 3.074 -9.396 0.134 1.00 0.00 N ATOM 369 CA TRP A 25 2.604 -8.912 1.457 1.00 0.00 C ATOM 370 C TRP A 25 1.086 -9.090 1.544 1.00 0.00 C ATOM 371 O TRP A 25 0.494 -8.966 2.596 1.00 0.00 O ATOM 372 CB TRP A 25 2.996 -7.436 1.500 1.00 0.00 C ATOM 373 CG TRP A 25 4.465 -7.312 1.252 1.00 0.00 C ATOM 374 CD1 TRP A 25 5.029 -6.800 0.132 1.00 0.00 C ATOM 375 CD2 TRP A 25 5.567 -7.701 2.120 1.00 0.00 C ATOM 376 NE1 TRP A 25 6.403 -6.848 0.264 1.00 0.00 N ATOM 377 CE2 TRP A 25 6.781 -7.393 1.466 1.00 0.00 C ATOM 378 CE3 TRP A 25 5.633 -8.284 3.398 1.00 0.00 C ATOM 379 CZ2 TRP A 25 8.013 -7.650 2.049 1.00 0.00 C ATOM 380 CZ3 TRP A 25 6.878 -8.546 3.994 1.00 0.00 C ATOM 381 CH2 TRP A 25 8.067 -8.230 3.319 1.00 0.00 C ATOM 0 H TRP A 25 3.149 -8.679 -0.588 1.00 0.00 H new ATOM 0 HA TRP A 25 3.039 -9.457 2.295 1.00 0.00 H new ATOM 0 HB2 TRP A 25 2.439 -6.877 0.748 1.00 0.00 H new ATOM 0 HB3 TRP A 25 2.741 -7.007 2.469 1.00 0.00 H new ATOM 0 HD1 TRP A 25 4.493 -6.417 -0.724 1.00 0.00 H new ATOM 0 HE1 TRP A 25 7.058 -6.518 -0.446 1.00 0.00 H new ATOM 0 HE3 TRP A 25 4.723 -8.531 3.924 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 8.924 -7.403 1.525 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 6.920 -8.993 4.976 1.00 0.00 H new ATOM 0 HH2 TRP A 25 9.022 -8.435 3.780 1.00 0.00 H new ATOM 392 N LYS A 26 0.460 -9.399 0.436 1.00 0.00 N ATOM 393 CA LYS A 26 -1.015 -9.616 0.423 1.00 0.00 C ATOM 394 C LYS A 26 -1.769 -8.321 0.741 1.00 0.00 C ATOM 395 O LYS A 26 -2.879 -8.355 1.232 1.00 0.00 O ATOM 396 CB LYS A 26 -1.257 -10.702 1.493 1.00 0.00 C ATOM 397 CG LYS A 26 -1.783 -10.095 2.809 1.00 0.00 C ATOM 398 CD LYS A 26 -1.071 -10.724 4.009 1.00 0.00 C ATOM 399 CE LYS A 26 -0.871 -12.227 3.780 1.00 0.00 C ATOM 400 NZ LYS A 26 0.581 -12.381 3.492 1.00 0.00 N ATOM 0 H LYS A 26 0.916 -9.511 -0.470 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.381 -9.925 -0.556 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.974 -11.432 1.116 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.328 -11.238 1.685 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.624 -9.017 2.808 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.858 -10.259 2.889 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.106 -10.241 4.162 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.656 -10.562 4.914 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.163 -12.803 4.658 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.479 -12.584 2.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.715 -13.116 2.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.964 -11.479 3.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.080 -12.656 4.362 1.00 0.00 H new ATOM 414 N TRP A 27 -1.192 -7.182 0.474 1.00 0.00 N ATOM 415 CA TRP A 27 -1.912 -5.918 0.786 1.00 0.00 C ATOM 416 C TRP A 27 -1.080 -4.690 0.411 1.00 0.00 C ATOM 417 O TRP A 27 -0.044 -4.789 -0.215 1.00 0.00 O ATOM 418 CB TRP A 27 -2.153 -5.957 2.304 1.00 0.00 C ATOM 419 CG TRP A 27 -0.860 -6.180 3.041 1.00 0.00 C ATOM 420 CD1 TRP A 27 0.303 -5.533 2.797 1.00 0.00 C ATOM 421 CD2 TRP A 27 -0.589 -7.075 4.167 1.00 0.00 C ATOM 422 NE1 TRP A 27 1.267 -5.993 3.672 1.00 0.00 N ATOM 423 CE2 TRP A 27 0.769 -6.935 4.534 1.00 0.00 C ATOM 424 CE3 TRP A 27 -1.375 -7.988 4.891 1.00 0.00 C ATOM 425 CZ2 TRP A 27 1.330 -7.666 5.573 1.00 0.00 C ATOM 426 CZ3 TRP A 27 -0.813 -8.728 5.947 1.00 0.00 C ATOM 427 CH2 TRP A 27 0.538 -8.567 6.286 1.00 0.00 C ATOM 0 H TRP A 27 -0.267 -7.073 0.059 1.00 0.00 H new ATOM 0 HA TRP A 27 -2.840 -5.841 0.219 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -2.606 -5.021 2.630 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -2.857 -6.753 2.545 1.00 0.00 H new ATOM 0 HD1 TRP A 27 0.453 -4.778 2.039 1.00 0.00 H new ATOM 0 HE1 TRP A 27 2.235 -5.670 3.676 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -2.416 -8.122 4.635 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 2.372 -7.538 5.827 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -1.426 -9.424 6.500 1.00 0.00 H new ATOM 0 HH2 TRP A 27 0.965 -9.139 7.097 1.00 0.00 H new ATOM 438 N CYS A 28 -1.527 -3.529 0.816 1.00 0.00 N ATOM 439 CA CYS A 28 -0.770 -2.280 0.518 1.00 0.00 C ATOM 440 C CYS A 28 0.512 -2.256 1.353 1.00 0.00 C ATOM 441 O CYS A 28 0.473 -2.348 2.564 1.00 0.00 O ATOM 442 CB CYS A 28 -1.708 -1.146 0.937 1.00 0.00 C ATOM 443 SG CYS A 28 -3.122 -1.089 -0.184 1.00 0.00 S ATOM 0 H CYS A 28 -2.389 -3.394 1.344 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.479 -2.197 -0.529 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.048 -1.301 1.961 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.177 -0.194 0.918 1.00 0.00 H new ATOM 448 N VAL A 29 1.647 -2.148 0.724 1.00 0.00 N ATOM 449 CA VAL A 29 2.917 -2.138 1.501 1.00 0.00 C ATOM 450 C VAL A 29 3.547 -0.748 1.512 1.00 0.00 C ATOM 451 O VAL A 29 3.468 -0.009 0.550 1.00 0.00 O ATOM 452 CB VAL A 29 3.835 -3.119 0.780 1.00 0.00 C ATOM 453 CG1 VAL A 29 3.228 -4.521 0.835 1.00 0.00 C ATOM 454 CG2 VAL A 29 3.993 -2.688 -0.680 1.00 0.00 C ATOM 0 H VAL A 29 1.751 -2.067 -0.287 1.00 0.00 H new ATOM 0 HA VAL A 29 2.746 -2.413 2.542 1.00 0.00 H new ATOM 0 HB VAL A 29 4.811 -3.128 1.265 1.00 0.00 H new ATOM 0 HG11 VAL A 29 3.884 -5.222 0.320 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.114 -4.828 1.875 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.252 -4.514 0.350 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.649 -3.388 -1.197 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.017 -2.680 -1.165 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.426 -1.688 -0.719 1.00 0.00 H new ATOM 464 N LEU A 30 4.185 -0.395 2.591 1.00 0.00 N ATOM 465 CA LEU A 30 4.836 0.939 2.668 1.00 0.00 C ATOM 466 C LEU A 30 5.800 1.119 1.491 1.00 0.00 C ATOM 467 O LEU A 30 6.979 0.840 1.591 1.00 0.00 O ATOM 468 CB LEU A 30 5.593 0.949 4.000 1.00 0.00 C ATOM 469 CG LEU A 30 6.332 -0.379 4.205 1.00 0.00 C ATOM 470 CD1 LEU A 30 7.842 -0.133 4.179 1.00 0.00 C ATOM 471 CD2 LEU A 30 5.939 -0.969 5.561 1.00 0.00 C ATOM 0 H LEU A 30 4.284 -0.975 3.424 1.00 0.00 H new ATOM 0 HA LEU A 30 4.114 1.754 2.616 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.305 1.775 4.015 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.895 1.115 4.821 1.00 0.00 H new ATOM 0 HG LEU A 30 6.063 -1.073 3.409 1.00 0.00 H new ATOM 0 HD11 LEU A 30 8.367 -1.077 4.325 1.00 0.00 H new ATOM 0 HD12 LEU A 30 8.124 0.295 3.217 1.00 0.00 H new ATOM 0 HD13 LEU A 30 8.112 0.559 4.977 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.462 -1.914 5.712 1.00 0.00 H new ATOM 0 HD22 LEU A 30 6.212 -0.272 6.354 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.863 -1.142 5.585 1.00 0.00 H new