USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 205 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 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0.772 K(o=0.77,f=0) USER MOD Single : A 19 ASN : amide:sc=-0.00414 X(o=-0.0041,f=-0.16) USER MOD Single : A 21 THR OG1 : rot 122:sc= 0.0814 USER MOD Single : A 22 ASN : amide:sc= 0 K(o=0,f=-0.8) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 83 N LEU A 6 4.862 -10.062 10.567 1.00 0.00 N ATOM 84 CA LEU A 6 3.555 -10.670 10.279 1.00 0.00 C ATOM 85 C LEU A 6 2.597 -9.675 9.597 1.00 0.00 C ATOM 86 O LEU A 6 1.835 -10.051 8.706 1.00 0.00 O ATOM 87 CB LEU A 6 2.962 -11.232 11.587 1.00 0.00 C ATOM 88 CG LEU A 6 3.758 -12.422 12.166 1.00 0.00 C ATOM 89 CD1 LEU A 6 3.336 -12.681 13.613 1.00 0.00 C ATOM 90 CD2 LEU A 6 3.539 -13.710 11.368 1.00 0.00 C ATOM 0 HA LEU A 6 3.693 -11.488 9.572 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.923 -10.436 12.330 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.935 -11.547 11.404 1.00 0.00 H new ATOM 0 HG LEU A 6 4.812 -12.151 12.110 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.903 -13.522 14.012 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.532 -11.793 14.214 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.271 -12.913 13.646 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.120 -14.518 11.814 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.481 -13.972 11.383 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.860 -13.559 10.337 1.00 0.00 H new ATOM 102 N GLU A 7 2.662 -8.394 9.965 1.00 0.00 N ATOM 103 CA GLU A 7 1.915 -7.278 9.364 1.00 0.00 C ATOM 104 C GLU A 7 2.456 -6.857 7.981 1.00 0.00 C ATOM 105 O GLU A 7 1.881 -5.973 7.348 1.00 0.00 O ATOM 106 CB GLU A 7 1.901 -6.076 10.330 1.00 0.00 C ATOM 107 CG GLU A 7 0.929 -6.290 11.500 1.00 0.00 C ATOM 108 CD GLU A 7 0.995 -5.119 12.501 1.00 0.00 C ATOM 109 OE1 GLU A 7 0.444 -4.032 12.201 1.00 0.00 O ATOM 110 OE2 GLU A 7 1.576 -5.278 13.603 1.00 0.00 O ATOM 0 H GLU A 7 3.266 -8.087 10.728 1.00 0.00 H new ATOM 0 HA GLU A 7 0.897 -7.630 9.197 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.906 -5.912 10.719 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.619 -5.176 9.784 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.087 -6.389 11.119 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.170 -7.222 12.011 1.00 0.00 H new ATOM 117 N LEU A 8 3.515 -7.487 7.460 1.00 0.00 N ATOM 118 CA LEU A 8 4.063 -7.212 6.124 1.00 0.00 C ATOM 119 C LEU A 8 2.995 -7.229 5.014 1.00 0.00 C ATOM 120 O LEU A 8 3.076 -6.420 4.097 1.00 0.00 O ATOM 121 CB LEU A 8 5.211 -8.196 5.817 1.00 0.00 C ATOM 122 CG LEU A 8 6.576 -7.540 5.529 1.00 0.00 C ATOM 123 CD1 LEU A 8 7.105 -6.751 6.728 1.00 0.00 C ATOM 124 CD2 LEU A 8 7.591 -8.628 5.155 1.00 0.00 C ATOM 0 H LEU A 8 4.025 -8.214 7.962 1.00 0.00 H new ATOM 0 HA LEU A 8 4.455 -6.195 6.137 1.00 0.00 H new ATOM 0 HB2 LEU A 8 5.323 -8.875 6.663 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.928 -8.803 4.957 1.00 0.00 H new ATOM 0 HG LEU A 8 6.438 -6.839 4.706 1.00 0.00 H new ATOM 0 HD11 LEU A 8 8.068 -6.308 6.476 1.00 0.00 H new ATOM 0 HD12 LEU A 8 6.399 -5.961 6.984 1.00 0.00 H new ATOM 0 HD13 LEU A 8 7.225 -7.421 7.580 1.00 0.00 H new ATOM 0 HD21 LEU A 8 8.558 -8.169 4.950 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.691 -9.332 5.981 1.00 0.00 H new ATOM 0 HD23 LEU A 8 7.246 -9.158 4.267 1.00 0.00 H new ATOM 136 N ASP A 9 1.975 -8.094 5.097 1.00 0.00 N ATOM 137 CA ASP A 9 0.850 -8.127 4.145 1.00 0.00 C ATOM 138 C ASP A 9 -0.019 -6.851 4.202 1.00 0.00 C ATOM 139 O ASP A 9 -0.507 -6.383 3.171 1.00 0.00 O ATOM 140 CB ASP A 9 -0.015 -9.374 4.398 1.00 0.00 C ATOM 141 CG ASP A 9 0.595 -10.636 3.767 1.00 0.00 C ATOM 142 OD1 ASP A 9 0.674 -10.709 2.517 1.00 0.00 O ATOM 143 OD2 ASP A 9 0.974 -11.571 4.513 1.00 0.00 O ATOM 0 H ASP A 9 1.904 -8.798 5.832 1.00 0.00 H new ATOM 0 HA ASP A 9 1.277 -8.172 3.143 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.129 -9.524 5.472 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.013 -9.211 3.991 1.00 0.00 H new ATOM 148 N LYS A 10 -0.199 -6.260 5.390 1.00 0.00 N ATOM 149 CA LYS A 10 -0.908 -4.983 5.608 1.00 0.00 C ATOM 150 C LYS A 10 -0.112 -3.834 4.984 1.00 0.00 C ATOM 151 O LYS A 10 -0.673 -3.009 4.262 1.00 0.00 O ATOM 152 CB LYS A 10 -1.181 -4.810 7.121 1.00 0.00 C ATOM 153 CG LYS A 10 -1.724 -3.449 7.593 1.00 0.00 C ATOM 154 CD LYS A 10 -0.609 -2.455 7.985 1.00 0.00 C ATOM 155 CE LYS A 10 -1.120 -1.374 8.950 1.00 0.00 C ATOM 156 NZ LYS A 10 -1.761 -0.232 8.248 1.00 0.00 N ATOM 0 H LYS A 10 0.154 -6.667 6.256 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.878 -4.980 5.110 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.891 -5.579 7.425 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.251 -5.005 7.655 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.330 -3.011 6.800 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.382 -3.604 8.448 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.214 -2.997 8.450 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.212 -1.982 7.087 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.837 -1.819 9.640 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.287 -1.005 9.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.087 0.466 8.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.072 0.213 7.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.573 -0.575 7.697 1.00 0.00 H new ATOM 170 N TRP A 11 1.205 -3.809 5.202 1.00 0.00 N ATOM 171 CA TRP A 11 2.112 -2.831 4.587 1.00 0.00 C ATOM 172 C TRP A 11 2.300 -3.012 3.075 1.00 0.00 C ATOM 173 O TRP A 11 2.472 -2.025 2.361 1.00 0.00 O ATOM 174 CB TRP A 11 3.461 -2.849 5.304 1.00 0.00 C ATOM 175 CG TRP A 11 3.386 -2.379 6.723 1.00 0.00 C ATOM 176 CD1 TRP A 11 3.391 -3.164 7.823 1.00 0.00 C ATOM 177 CD2 TRP A 11 3.250 -1.010 7.205 1.00 0.00 C ATOM 178 NE1 TRP A 11 3.244 -2.377 8.952 1.00 0.00 N ATOM 179 CE2 TRP A 11 3.147 -1.040 8.628 1.00 0.00 C ATOM 180 CE3 TRP A 11 3.197 0.255 6.579 1.00 0.00 C ATOM 181 CZ2 TRP A 11 2.984 0.124 9.394 1.00 0.00 C ATOM 182 CZ3 TRP A 11 3.053 1.432 7.342 1.00 0.00 C ATOM 183 CH2 TRP A 11 2.938 1.369 8.742 1.00 0.00 C ATOM 0 H TRP A 11 1.678 -4.472 5.816 1.00 0.00 H new ATOM 0 HA TRP A 11 1.637 -1.857 4.706 1.00 0.00 H new ATOM 0 HB2 TRP A 11 3.860 -3.863 5.285 1.00 0.00 H new ATOM 0 HB3 TRP A 11 4.163 -2.220 4.757 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.494 -4.239 7.821 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.211 -2.740 9.905 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.268 0.322 5.503 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 2.895 0.065 10.469 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 3.031 2.391 6.846 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.815 2.276 9.316 1.00 0.00 H new ATOM 194 N ALA A 12 2.210 -4.242 2.567 1.00 0.00 N ATOM 195 CA ALA A 12 2.310 -4.551 1.141 1.00 0.00 C ATOM 196 C ALA A 12 1.245 -3.819 0.311 1.00 0.00 C ATOM 197 O ALA A 12 1.543 -3.341 -0.782 1.00 0.00 O ATOM 198 CB ALA A 12 2.241 -6.069 0.924 1.00 0.00 C ATOM 0 H ALA A 12 2.063 -5.068 3.148 1.00 0.00 H new ATOM 0 HA ALA A 12 3.277 -4.190 0.790 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.316 -6.288 -0.141 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.064 -6.550 1.453 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.293 -6.448 1.306 1.00 0.00 H new ATOM 204 N SER A 13 0.020 -3.682 0.832 1.00 0.00 N ATOM 205 CA SER A 13 -1.038 -2.898 0.180 1.00 0.00 C ATOM 206 C SER A 13 -0.870 -1.384 0.385 1.00 0.00 C ATOM 207 O SER A 13 -1.232 -0.603 -0.495 1.00 0.00 O ATOM 208 CB SER A 13 -2.416 -3.359 0.673 1.00 0.00 C ATOM 209 OG SER A 13 -3.377 -3.172 -0.355 1.00 0.00 O ATOM 0 H SER A 13 -0.266 -4.109 1.713 1.00 0.00 H new ATOM 0 HA SER A 13 -0.956 -3.078 -0.892 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.377 -4.409 0.962 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.703 -2.795 1.560 1.00 0.00 H new ATOM 0 HG SER A 13 -4.256 -3.468 -0.039 1.00 0.00 H new ATOM 215 N LEU A 14 -0.269 -0.953 1.504 1.00 0.00 N ATOM 216 CA LEU A 14 -0.006 0.457 1.807 1.00 0.00 C ATOM 217 C LEU A 14 0.954 1.089 0.791 1.00 0.00 C ATOM 218 O LEU A 14 0.612 2.110 0.197 1.00 0.00 O ATOM 219 CB LEU A 14 0.475 0.595 3.264 1.00 0.00 C ATOM 220 CG LEU A 14 0.868 2.044 3.634 1.00 0.00 C ATOM 221 CD1 LEU A 14 0.448 2.369 5.067 1.00 0.00 C ATOM 222 CD2 LEU A 14 2.377 2.286 3.483 1.00 0.00 C ATOM 0 H LEU A 14 0.053 -1.588 2.235 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.934 1.020 1.713 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.314 0.255 3.935 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.332 -0.060 3.422 1.00 0.00 H new ATOM 0 HG LEU A 14 0.343 2.700 2.940 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.734 3.393 5.307 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.633 2.262 5.163 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.943 1.684 5.755 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.609 3.316 3.753 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.922 1.607 4.139 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.673 2.106 2.449 1.00 0.00 H new ATOM 234 N TRP A 15 2.134 0.505 0.556 1.00 0.00 N ATOM 235 CA TRP A 15 3.041 1.046 -0.462 1.00 0.00 C ATOM 236 C TRP A 15 2.487 0.848 -1.888 1.00 0.00 C ATOM 237 O TRP A 15 2.675 1.714 -2.743 1.00 0.00 O ATOM 238 CB TRP A 15 4.457 0.490 -0.296 1.00 0.00 C ATOM 239 CG TRP A 15 4.680 -0.866 -0.876 1.00 0.00 C ATOM 240 CD1 TRP A 15 4.615 -2.035 -0.208 1.00 0.00 C ATOM 241 CD2 TRP A 15 4.942 -1.202 -2.269 1.00 0.00 C ATOM 242 NE1 TRP A 15 4.844 -3.076 -1.092 1.00 0.00 N ATOM 243 CE2 TRP A 15 5.013 -2.620 -2.383 1.00 0.00 C ATOM 244 CE3 TRP A 15 5.080 -0.445 -3.451 1.00 0.00 C ATOM 245 CZ2 TRP A 15 5.209 -3.260 -3.616 1.00 0.00 C ATOM 246 CZ3 TRP A 15 5.275 -1.075 -4.694 1.00 0.00 C ATOM 247 CH2 TRP A 15 5.336 -2.479 -4.779 1.00 0.00 C ATOM 0 H TRP A 15 2.478 -0.322 1.044 1.00 0.00 H new ATOM 0 HA TRP A 15 3.106 2.123 -0.309 1.00 0.00 H new ATOM 0 HB2 TRP A 15 5.159 1.185 -0.757 1.00 0.00 H new ATOM 0 HB3 TRP A 15 4.694 0.456 0.767 1.00 0.00 H new ATOM 0 HD1 TRP A 15 4.416 -2.143 0.848 1.00 0.00 H new ATOM 0 HE1 TRP A 15 4.883 -4.059 -0.822 1.00 0.00 H new ATOM 0 HE3 TRP A 15 5.035 0.633 -3.401 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 5.262 -4.337 -3.671 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 5.378 -0.478 -5.588 1.00 0.00 H new ATOM 0 HH2 TRP A 15 5.480 -2.956 -5.737 1.00 0.00 H new ATOM 258 N ASN A 16 1.755 -0.244 -2.156 1.00 0.00 N ATOM 259 CA ASN A 16 1.099 -0.454 -3.458 1.00 0.00 C ATOM 260 C ASN A 16 0.031 0.612 -3.770 1.00 0.00 C ATOM 261 O ASN A 16 -0.171 0.933 -4.943 1.00 0.00 O ATOM 262 CB ASN A 16 0.480 -1.860 -3.551 1.00 0.00 C ATOM 263 CG ASN A 16 1.385 -2.871 -4.234 1.00 0.00 C ATOM 264 OD1 ASN A 16 1.710 -2.755 -5.409 1.00 0.00 O ATOM 265 ND2 ASN A 16 1.772 -3.921 -3.552 1.00 0.00 N ATOM 0 H ASN A 16 1.601 -0.998 -1.487 1.00 0.00 H new ATOM 0 HA ASN A 16 1.884 -0.358 -4.208 1.00 0.00 H new ATOM 0 HB2 ASN A 16 0.245 -2.213 -2.547 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.462 -1.799 -4.096 1.00 0.00 H new ATOM 0 HD21 ASN A 16 2.342 -4.638 -4.000 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.503 -4.021 -2.573 1.00 0.00 H new ATOM 272 N TRP A 17 -0.632 1.203 -2.764 1.00 0.00 N ATOM 273 CA TRP A 17 -1.587 2.298 -2.984 1.00 0.00 C ATOM 274 C TRP A 17 -0.966 3.482 -3.737 1.00 0.00 C ATOM 275 O TRP A 17 -1.611 4.030 -4.624 1.00 0.00 O ATOM 276 CB TRP A 17 -2.272 2.748 -1.688 1.00 0.00 C ATOM 277 CG TRP A 17 -2.715 4.184 -1.664 1.00 0.00 C ATOM 278 CD1 TRP A 17 -3.655 4.757 -2.454 1.00 0.00 C ATOM 279 CD2 TRP A 17 -2.130 5.277 -0.898 1.00 0.00 C ATOM 280 NE1 TRP A 17 -3.748 6.106 -2.163 1.00 0.00 N ATOM 281 CE2 TRP A 17 -2.817 6.484 -1.221 1.00 0.00 C ATOM 282 CE3 TRP A 17 -1.047 5.373 -0.003 1.00 0.00 C ATOM 283 CZ2 TRP A 17 -2.475 7.720 -0.652 1.00 0.00 C ATOM 284 CZ3 TRP A 17 -0.709 6.603 0.596 1.00 0.00 C ATOM 285 CH2 TRP A 17 -1.418 7.774 0.274 1.00 0.00 C ATOM 0 H TRP A 17 -0.523 0.938 -1.785 1.00 0.00 H new ATOM 0 HA TRP A 17 -2.365 1.889 -3.629 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -3.141 2.113 -1.516 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -1.587 2.582 -0.857 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -4.242 4.239 -3.198 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -4.421 6.741 -2.592 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -0.467 4.491 0.228 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -3.015 8.616 -0.921 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 0.101 6.647 1.308 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -1.151 8.713 0.737 1.00 0.00 H new ATOM 296 N PHE A 18 0.296 3.833 -3.480 1.00 0.00 N ATOM 297 CA PHE A 18 1.013 4.898 -4.206 1.00 0.00 C ATOM 298 C PHE A 18 1.069 4.664 -5.726 1.00 0.00 C ATOM 299 O PHE A 18 1.257 5.603 -6.498 1.00 0.00 O ATOM 300 CB PHE A 18 2.425 5.050 -3.647 1.00 0.00 C ATOM 301 CG PHE A 18 2.504 5.559 -2.222 1.00 0.00 C ATOM 302 CD1 PHE A 18 2.280 4.667 -1.163 1.00 0.00 C ATOM 303 CD2 PHE A 18 2.822 6.902 -1.949 1.00 0.00 C ATOM 304 CE1 PHE A 18 2.404 5.096 0.168 1.00 0.00 C ATOM 305 CE2 PHE A 18 2.939 7.339 -0.616 1.00 0.00 C ATOM 306 CZ PHE A 18 2.742 6.433 0.443 1.00 0.00 C ATOM 0 H PHE A 18 0.859 3.385 -2.757 1.00 0.00 H new ATOM 0 HA PHE A 18 0.448 5.818 -4.053 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.925 4.083 -3.698 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.982 5.731 -4.290 1.00 0.00 H new ATOM 0 HD1 PHE A 18 2.010 3.643 -1.373 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.976 7.597 -2.761 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.240 4.401 0.978 1.00 0.00 H new ATOM 0 HE2 PHE A 18 3.180 8.371 -0.406 1.00 0.00 H new ATOM 0 HZ PHE A 18 2.850 6.764 1.465 1.00 0.00 H new ATOM 316 N ASN A 19 0.923 3.413 -6.173 1.00 0.00 N ATOM 317 CA ASN A 19 0.851 3.052 -7.585 1.00 0.00 C ATOM 318 C ASN A 19 -0.539 3.393 -8.177 1.00 0.00 C ATOM 319 O ASN A 19 -0.623 4.076 -9.194 1.00 0.00 O ATOM 320 CB ASN A 19 1.267 1.582 -7.727 1.00 0.00 C ATOM 321 CG ASN A 19 1.855 1.290 -9.100 1.00 0.00 C ATOM 322 OD1 ASN A 19 2.789 1.936 -9.555 1.00 0.00 O ATOM 323 ND2 ASN A 19 1.353 0.305 -9.811 1.00 0.00 N ATOM 0 H ASN A 19 0.851 2.610 -5.548 1.00 0.00 H new ATOM 0 HA ASN A 19 1.547 3.644 -8.180 1.00 0.00 H new ATOM 0 HB2 ASN A 19 2.000 1.336 -6.958 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.401 0.942 -7.559 1.00 0.00 H new ATOM 0 HD21 ASN A 19 1.742 0.088 -10.729 1.00 0.00 H new ATOM 0 HD22 ASN A 19 0.574 -0.243 -9.445 1.00 0.00 H new ATOM 330 N ILE A 20 -1.636 2.943 -7.537 1.00 0.00 N ATOM 331 CA ILE A 20 -3.019 3.227 -7.974 1.00 0.00 C ATOM 332 C ILE A 20 -3.508 4.652 -7.645 1.00 0.00 C ATOM 333 O ILE A 20 -4.369 5.170 -8.349 1.00 0.00 O ATOM 334 CB ILE A 20 -4.011 2.144 -7.498 1.00 0.00 C ATOM 335 CG1 ILE A 20 -5.361 2.225 -8.258 1.00 0.00 C ATOM 336 CG2 ILE A 20 -4.248 2.205 -5.984 1.00 0.00 C ATOM 337 CD1 ILE A 20 -5.769 0.897 -8.904 1.00 0.00 C ATOM 0 H ILE A 20 -1.588 2.368 -6.696 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.987 3.186 -9.063 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.549 1.184 -7.727 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -6.142 2.540 -7.566 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -5.291 2.991 -9.030 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.952 1.425 -5.694 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.304 2.053 -5.461 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.657 3.180 -5.719 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -6.721 1.021 -9.420 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -5.006 0.591 -9.620 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -5.870 0.133 -8.133 1.00 0.00 H new ATOM 349 N THR A 21 -2.931 5.343 -6.658 1.00 0.00 N ATOM 350 CA THR A 21 -3.267 6.745 -6.332 1.00 0.00 C ATOM 351 C THR A 21 -3.097 7.668 -7.542 1.00 0.00 C ATOM 352 O THR A 21 -3.829 8.645 -7.698 1.00 0.00 O ATOM 353 CB THR A 21 -2.474 7.258 -5.117 1.00 0.00 C ATOM 354 OG1 THR A 21 -3.204 8.267 -4.453 1.00 0.00 O ATOM 355 CG2 THR A 21 -1.107 7.838 -5.461 1.00 0.00 C ATOM 0 H THR A 21 -2.211 4.948 -6.054 1.00 0.00 H new ATOM 0 HA THR A 21 -4.322 6.760 -6.059 1.00 0.00 H new ATOM 0 HB THR A 21 -2.318 6.380 -4.490 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.355 8.002 -3.522 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.615 8.176 -4.549 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.497 7.072 -5.940 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.230 8.681 -6.141 1.00 0.00 H new ATOM 363 N ASN A 22 -2.175 7.320 -8.448 1.00 0.00 N ATOM 364 CA ASN A 22 -1.977 8.042 -9.697 1.00 0.00 C ATOM 365 C ASN A 22 -3.142 7.846 -10.681 1.00 0.00 C ATOM 366 O ASN A 22 -3.419 8.771 -11.428 1.00 0.00 O ATOM 367 CB ASN A 22 -0.636 7.638 -10.336 1.00 0.00 C ATOM 368 CG ASN A 22 0.587 8.177 -9.605 1.00 0.00 C ATOM 369 OD1 ASN A 22 0.522 9.043 -8.743 1.00 0.00 O ATOM 370 ND2 ASN A 22 1.760 7.701 -9.955 1.00 0.00 N ATOM 0 H ASN A 22 -1.546 6.526 -8.329 1.00 0.00 H new ATOM 0 HA ASN A 22 -1.950 9.106 -9.460 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -0.575 6.550 -10.371 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -0.615 7.992 -11.367 1.00 0.00 H new ATOM 0 HD21 ASN A 22 2.607 8.053 -9.509 1.00 0.00 H new ATOM 0 HD22 ASN A 22 1.824 6.979 -10.673 1.00 0.00 H new ATOM 377 N TRP A 23 -3.838 6.702 -10.678 1.00 0.00 N ATOM 378 CA TRP A 23 -4.965 6.389 -11.571 1.00 0.00 C ATOM 379 C TRP A 23 -6.174 7.265 -11.266 1.00 0.00 C ATOM 380 O TRP A 23 -6.629 8.014 -12.125 1.00 0.00 O ATOM 381 CB TRP A 23 -5.369 4.912 -11.471 1.00 0.00 C ATOM 382 CG TRP A 23 -4.365 3.919 -11.964 1.00 0.00 C ATOM 383 CD1 TRP A 23 -3.100 3.769 -11.513 1.00 0.00 C ATOM 384 CD2 TRP A 23 -4.541 2.913 -13.001 1.00 0.00 C ATOM 385 NE1 TRP A 23 -2.469 2.768 -12.228 1.00 0.00 N ATOM 386 CE2 TRP A 23 -3.316 2.202 -13.160 1.00 0.00 C ATOM 387 CE3 TRP A 23 -5.626 2.529 -13.813 1.00 0.00 C ATOM 388 CZ2 TRP A 23 -3.168 1.172 -14.102 1.00 0.00 C ATOM 389 CZ3 TRP A 23 -5.497 1.488 -14.752 1.00 0.00 C ATOM 390 CH2 TRP A 23 -4.270 0.814 -14.901 1.00 0.00 C ATOM 0 H TRP A 23 -3.626 5.942 -10.032 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.626 6.593 -12.587 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -5.590 4.687 -10.428 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -6.294 4.771 -12.030 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.651 4.343 -10.716 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.500 2.483 -12.085 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -6.572 3.041 -13.714 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -2.223 0.662 -14.212 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -6.343 1.205 -15.361 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -4.174 0.022 -15.629 1.00 0.00 H new ATOM 401 N LEU A 24 -6.681 7.184 -10.029 1.00 0.00 N ATOM 402 CA LEU A 24 -7.772 8.030 -9.531 1.00 0.00 C ATOM 403 C LEU A 24 -7.455 9.524 -9.716 1.00 0.00 C ATOM 404 O LEU A 24 -8.263 10.243 -10.302 1.00 0.00 O ATOM 405 CB LEU A 24 -8.179 7.637 -8.101 1.00 0.00 C ATOM 406 CG LEU A 24 -7.024 7.441 -7.101 1.00 0.00 C ATOM 407 CD1 LEU A 24 -7.125 8.406 -5.923 1.00 0.00 C ATOM 408 CD2 LEU A 24 -6.999 5.990 -6.619 1.00 0.00 C ATOM 0 H LEU A 24 -6.339 6.518 -9.336 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.658 7.850 -10.140 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.846 8.406 -7.710 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -8.753 6.712 -8.149 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.088 7.663 -7.614 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.292 8.236 -5.241 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -7.090 9.432 -6.289 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -8.065 8.240 -5.397 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.181 5.856 -5.912 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -7.944 5.753 -6.130 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.855 5.326 -7.471 1.00 0.00 H new ATOM 420 N TRP A 25 -6.291 10.000 -9.273 1.00 0.00 N ATOM 421 CA TRP A 25 -5.866 11.391 -9.499 1.00 0.00 C ATOM 422 C TRP A 25 -5.756 11.770 -10.995 1.00 0.00 C ATOM 423 O TRP A 25 -6.103 12.891 -11.361 1.00 0.00 O ATOM 424 CB TRP A 25 -4.561 11.645 -8.752 1.00 0.00 C ATOM 425 CG TRP A 25 -3.850 12.912 -9.112 1.00 0.00 C ATOM 426 CD1 TRP A 25 -4.268 14.173 -8.857 1.00 0.00 C ATOM 427 CD2 TRP A 25 -2.615 13.036 -9.871 1.00 0.00 C ATOM 428 NE1 TRP A 25 -3.366 15.069 -9.406 1.00 0.00 N ATOM 429 CE2 TRP A 25 -2.326 14.420 -10.042 1.00 0.00 C ATOM 430 CE3 TRP A 25 -1.723 12.105 -10.440 1.00 0.00 C ATOM 431 CZ2 TRP A 25 -1.192 14.863 -10.740 1.00 0.00 C ATOM 432 CZ3 TRP A 25 -0.575 12.537 -11.132 1.00 0.00 C ATOM 433 CH2 TRP A 25 -0.309 13.912 -11.283 1.00 0.00 C ATOM 0 H TRP A 25 -5.617 9.441 -8.750 1.00 0.00 H new ATOM 0 HA TRP A 25 -6.645 12.043 -9.104 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -4.771 11.658 -7.683 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -3.889 10.807 -8.935 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -5.162 14.439 -8.312 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -3.458 16.083 -9.348 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -1.922 11.048 -10.344 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -1.000 15.919 -10.859 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 0.106 11.810 -11.549 1.00 0.00 H new ATOM 0 HH2 TRP A 25 0.573 14.236 -11.816 1.00 0.00 H new ATOM 444 N TYR A 26 -5.329 10.849 -11.865 1.00 0.00 N ATOM 445 CA TYR A 26 -5.277 11.061 -13.317 1.00 0.00 C ATOM 446 C TYR A 26 -6.685 11.308 -13.909 1.00 0.00 C ATOM 447 O TYR A 26 -6.869 12.286 -14.637 1.00 0.00 O ATOM 448 CB TYR A 26 -4.573 9.878 -14.008 1.00 0.00 C ATOM 449 CG TYR A 26 -5.007 9.586 -15.429 1.00 0.00 C ATOM 450 CD1 TYR A 26 -4.525 10.352 -16.506 1.00 0.00 C ATOM 451 CD2 TYR A 26 -5.931 8.549 -15.657 1.00 0.00 C ATOM 452 CE1 TYR A 26 -4.968 10.078 -17.816 1.00 0.00 C ATOM 453 CE2 TYR A 26 -6.363 8.259 -16.964 1.00 0.00 C ATOM 454 CZ TYR A 26 -5.888 9.028 -18.048 1.00 0.00 C ATOM 455 OH TYR A 26 -6.330 8.762 -19.309 1.00 0.00 O ATOM 0 H TYR A 26 -5.006 9.925 -11.579 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.693 11.962 -13.506 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -3.500 10.070 -14.009 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -4.736 8.983 -13.408 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -3.817 11.148 -16.330 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -6.310 7.974 -14.825 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.605 10.670 -18.643 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -7.057 7.450 -17.138 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.956 8.008 -19.284 1.00 0.00 H new ATOM 465 N ILE A 27 -7.667 10.446 -13.612 1.00 0.00 N ATOM 466 CA ILE A 27 -9.039 10.585 -14.144 1.00 0.00 C ATOM 467 C ILE A 27 -9.841 11.743 -13.511 1.00 0.00 C ATOM 468 O ILE A 27 -10.734 12.284 -14.170 1.00 0.00 O ATOM 469 CB ILE A 27 -9.855 9.270 -14.071 1.00 0.00 C ATOM 470 CG1 ILE A 27 -9.981 8.711 -12.641 1.00 0.00 C ATOM 471 CG2 ILE A 27 -9.293 8.197 -15.012 1.00 0.00 C ATOM 472 CD1 ILE A 27 -10.994 7.571 -12.497 1.00 0.00 C ATOM 0 H ILE A 27 -7.540 9.638 -13.002 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.888 10.833 -15.195 1.00 0.00 H new ATOM 0 HB ILE A 27 -10.859 9.534 -14.402 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -9.003 8.356 -12.315 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -10.266 9.522 -11.970 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -9.893 7.291 -14.931 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -9.323 8.561 -16.039 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -8.262 7.975 -14.736 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -11.020 7.236 -11.460 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -11.983 7.924 -12.789 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -10.701 6.740 -13.139 1.00 0.00 H new ATOM 484 N LYS A 28 -9.532 12.138 -12.265 1.00 0.00 N ATOM 485 CA LYS A 28 -10.134 13.282 -11.542 1.00 0.00 C ATOM 486 C LYS A 28 -9.950 14.620 -12.284 1.00 0.00 C ATOM 487 O LYS A 28 -8.795 15.040 -12.528 1.00 0.00 O ATOM 488 CB LYS A 28 -9.581 13.364 -10.103 1.00 0.00 C ATOM 489 CG LYS A 28 -10.285 12.403 -9.128 1.00 0.00 C ATOM 490 CD LYS A 28 -9.531 12.311 -7.788 1.00 0.00 C ATOM 491 CE LYS A 28 -9.933 11.064 -6.986 1.00 0.00 C ATOM 492 NZ LYS A 28 -11.020 11.333 -6.009 1.00 0.00 N ATOM 493 OXT LYS A 28 -10.977 15.268 -12.593 1.00 0.00 O ATOM 0 H LYS A 28 -8.829 11.653 -11.707 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.208 13.101 -11.496 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.514 13.140 -10.117 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.688 14.385 -9.737 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.305 12.744 -8.951 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.354 11.412 -9.577 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -8.458 12.290 -7.977 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.733 13.204 -7.196 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.255 10.283 -7.675 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.061 10.682 -6.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -11.251 10.458 -5.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.707 12.058 -5.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -11.864 11.672 -6.513 1.00 0.00 H new