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= 0.0331 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 126:sc= 0.075 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) 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 4.526 -10.232 10.639 1.00 0.00 N ATOM 84 CA LEU A 6 3.199 -10.803 10.373 1.00 0.00 C ATOM 85 C LEU A 6 2.295 -9.789 9.644 1.00 0.00 C ATOM 86 O LEU A 6 1.572 -10.151 8.716 1.00 0.00 O ATOM 87 CB LEU A 6 2.561 -11.243 11.702 1.00 0.00 C ATOM 88 CG LEU A 6 3.258 -12.462 12.340 1.00 0.00 C ATOM 89 CD1 LEU A 6 2.913 -12.541 13.827 1.00 0.00 C ATOM 90 CD2 LEU A 6 2.824 -13.769 11.671 1.00 0.00 C ATOM 0 HA LEU A 6 3.310 -11.669 9.721 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.588 -10.409 12.404 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.511 -11.482 11.531 1.00 0.00 H new ATOM 0 HG LEU A 6 4.332 -12.334 12.203 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.409 -13.404 14.270 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.249 -11.633 14.327 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.834 -12.642 13.945 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.334 -14.607 12.145 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.746 -13.892 11.778 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.082 -13.739 10.612 1.00 0.00 H new ATOM 102 N GLU A 7 2.357 -8.511 10.032 1.00 0.00 N ATOM 103 CA GLU A 7 1.622 -7.404 9.399 1.00 0.00 C ATOM 104 C GLU A 7 2.193 -6.952 8.037 1.00 0.00 C ATOM 105 O GLU A 7 1.622 -6.055 7.419 1.00 0.00 O ATOM 106 CB GLU A 7 1.524 -6.209 10.369 1.00 0.00 C ATOM 107 CG GLU A 7 0.645 -6.522 11.589 1.00 0.00 C ATOM 108 CD GLU A 7 0.382 -5.269 12.452 1.00 0.00 C ATOM 109 OE1 GLU A 7 1.342 -4.533 12.791 1.00 0.00 O ATOM 110 OE2 GLU A 7 -0.795 -5.017 12.811 1.00 0.00 O ATOM 0 H GLU A 7 2.935 -8.207 10.816 1.00 0.00 H new ATOM 0 HA GLU A 7 0.628 -7.793 9.180 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.524 -5.933 10.705 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.116 -5.347 9.841 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.306 -6.937 11.254 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.129 -7.286 12.198 1.00 0.00 H new ATOM 117 N LEU A 8 3.273 -7.558 7.518 1.00 0.00 N ATOM 118 CA LEU A 8 3.868 -7.182 6.222 1.00 0.00 C ATOM 119 C LEU A 8 2.843 -7.141 5.078 1.00 0.00 C ATOM 120 O LEU A 8 2.918 -6.251 4.238 1.00 0.00 O ATOM 121 CB LEU A 8 5.025 -8.120 5.828 1.00 0.00 C ATOM 122 CG LEU A 8 6.282 -8.031 6.705 1.00 0.00 C ATOM 123 CD1 LEU A 8 7.333 -9.030 6.216 1.00 0.00 C ATOM 124 CD2 LEU A 8 6.921 -6.641 6.736 1.00 0.00 C ATOM 0 H LEU A 8 3.760 -8.323 7.984 1.00 0.00 H new ATOM 0 HA LEU A 8 4.253 -6.173 6.368 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.660 -9.147 5.851 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.307 -7.905 4.797 1.00 0.00 H new ATOM 0 HG LEU A 8 5.950 -8.261 7.717 1.00 0.00 H new ATOM 0 HD11 LEU A 8 8.221 -8.960 6.844 1.00 0.00 H new ATOM 0 HD12 LEU A 8 6.928 -10.040 6.271 1.00 0.00 H new ATOM 0 HD13 LEU A 8 7.599 -8.802 5.184 1.00 0.00 H new ATOM 0 HD21 LEU A 8 7.803 -6.660 7.376 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.212 -6.352 5.726 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.204 -5.920 7.128 1.00 0.00 H new ATOM 136 N ASP A 9 1.862 -8.048 5.057 1.00 0.00 N ATOM 137 CA ASP A 9 0.774 -8.056 4.071 1.00 0.00 C ATOM 138 C ASP A 9 -0.105 -6.787 4.128 1.00 0.00 C ATOM 139 O ASP A 9 -0.483 -6.248 3.087 1.00 0.00 O ATOM 140 CB ASP A 9 -0.059 -9.329 4.277 1.00 0.00 C ATOM 141 CG ASP A 9 -1.152 -9.492 3.207 1.00 0.00 C ATOM 142 OD1 ASP A 9 -0.812 -9.628 2.008 1.00 0.00 O ATOM 143 OD2 ASP A 9 -2.352 -9.520 3.569 1.00 0.00 O ATOM 0 H ASP A 9 1.799 -8.809 5.734 1.00 0.00 H new ATOM 0 HA ASP A 9 1.213 -8.053 3.073 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.599 -10.198 4.256 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -0.521 -9.302 5.264 1.00 0.00 H new ATOM 148 N LYS A 10 -0.397 -6.272 5.332 1.00 0.00 N ATOM 149 CA LYS A 10 -1.133 -5.014 5.570 1.00 0.00 C ATOM 150 C LYS A 10 -0.339 -3.811 5.056 1.00 0.00 C ATOM 151 O LYS A 10 -0.896 -2.931 4.399 1.00 0.00 O ATOM 152 CB LYS A 10 -1.492 -4.920 7.070 1.00 0.00 C ATOM 153 CG LYS A 10 -2.089 -3.590 7.573 1.00 0.00 C ATOM 154 CD LYS A 10 -1.024 -2.597 8.083 1.00 0.00 C ATOM 155 CE LYS A 10 -1.635 -1.532 9.010 1.00 0.00 C ATOM 156 NZ LYS A 10 -2.007 -0.285 8.292 1.00 0.00 N ATOM 0 H LYS A 10 -0.119 -6.733 6.198 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.066 -5.008 5.007 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.202 -5.715 7.297 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.589 -5.124 7.646 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.653 -3.124 6.765 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.796 -3.798 8.376 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.246 -3.141 8.618 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.546 -2.109 7.234 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.520 -1.944 9.495 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.922 -1.292 9.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.413 0.396 8.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.160 0.127 7.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.709 -0.504 7.556 1.00 0.00 H new ATOM 170 N TRP A 11 0.969 -3.778 5.318 1.00 0.00 N ATOM 171 CA TRP A 11 1.866 -2.729 4.814 1.00 0.00 C ATOM 172 C TRP A 11 2.158 -2.827 3.311 1.00 0.00 C ATOM 173 O TRP A 11 2.361 -1.799 2.663 1.00 0.00 O ATOM 174 CB TRP A 11 3.167 -2.725 5.615 1.00 0.00 C ATOM 175 CG TRP A 11 2.990 -2.320 7.045 1.00 0.00 C ATOM 176 CD1 TRP A 11 2.943 -3.150 8.111 1.00 0.00 C ATOM 177 CD2 TRP A 11 2.793 -0.977 7.576 1.00 0.00 C ATOM 178 NE1 TRP A 11 2.711 -2.416 9.261 1.00 0.00 N ATOM 179 CE2 TRP A 11 2.602 -1.069 8.986 1.00 0.00 C ATOM 180 CE3 TRP A 11 2.752 0.311 6.998 1.00 0.00 C ATOM 181 CZ2 TRP A 11 2.364 0.060 9.785 1.00 0.00 C ATOM 182 CZ3 TRP A 11 2.532 1.453 7.794 1.00 0.00 C ATOM 183 CH2 TRP A 11 2.329 1.329 9.182 1.00 0.00 C ATOM 0 H TRP A 11 1.441 -4.480 5.888 1.00 0.00 H new ATOM 0 HA TRP A 11 1.340 -1.784 4.951 1.00 0.00 H new ATOM 0 HB2 TRP A 11 3.608 -3.721 5.580 1.00 0.00 H new ATOM 0 HB3 TRP A 11 3.875 -2.046 5.139 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.067 -4.222 8.071 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.631 -2.820 10.194 1.00 0.00 H new ATOM 0 HE3 TRP A 11 2.891 0.422 5.933 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 2.210 -0.045 10.849 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.519 2.431 7.336 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.147 2.208 9.782 1.00 0.00 H new ATOM 194 N ALA A 12 2.126 -4.031 2.734 1.00 0.00 N ATOM 195 CA ALA A 12 2.306 -4.260 1.301 1.00 0.00 C ATOM 196 C ALA A 12 1.264 -3.484 0.477 1.00 0.00 C ATOM 197 O ALA A 12 1.616 -2.807 -0.489 1.00 0.00 O ATOM 198 CB ALA A 12 2.280 -5.764 0.995 1.00 0.00 C ATOM 0 H ALA A 12 1.971 -4.890 3.262 1.00 0.00 H new ATOM 0 HA ALA A 12 3.284 -3.879 1.008 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.415 -5.920 -0.075 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.084 -6.260 1.538 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.322 -6.182 1.304 1.00 0.00 H new ATOM 204 N SER A 13 -0.008 -3.520 0.891 1.00 0.00 N ATOM 205 CA SER A 13 -1.085 -2.744 0.259 1.00 0.00 C ATOM 206 C SER A 13 -0.941 -1.231 0.484 1.00 0.00 C ATOM 207 O SER A 13 -1.317 -0.452 -0.393 1.00 0.00 O ATOM 208 CB SER A 13 -2.484 -3.181 0.734 1.00 0.00 C ATOM 209 OG SER A 13 -2.520 -4.496 1.271 1.00 0.00 O ATOM 0 H SER A 13 -0.322 -4.090 1.677 1.00 0.00 H new ATOM 0 HA SER A 13 -0.987 -2.953 -0.806 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.837 -2.480 1.490 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.178 -3.121 -0.105 1.00 0.00 H new ATOM 0 HG SER A 13 -3.434 -4.709 1.554 1.00 0.00 H new ATOM 215 N LEU A 14 -0.386 -0.798 1.627 1.00 0.00 N ATOM 216 CA LEU A 14 -0.193 0.614 1.964 1.00 0.00 C ATOM 217 C LEU A 14 0.798 1.292 1.014 1.00 0.00 C ATOM 218 O LEU A 14 0.437 2.285 0.384 1.00 0.00 O ATOM 219 CB LEU A 14 0.208 0.737 3.444 1.00 0.00 C ATOM 220 CG LEU A 14 0.600 2.170 3.878 1.00 0.00 C ATOM 221 CD1 LEU A 14 0.163 2.408 5.323 1.00 0.00 C ATOM 222 CD2 LEU A 14 2.113 2.406 3.759 1.00 0.00 C ATOM 0 H LEU A 14 -0.054 -1.433 2.353 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.133 1.149 1.829 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.622 0.396 4.063 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.047 0.068 3.638 1.00 0.00 H new ATOM 0 HG LEU A 14 0.094 2.869 3.212 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.440 3.418 5.625 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.918 2.290 5.400 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.654 1.686 5.975 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.348 3.423 4.073 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.643 1.698 4.396 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.423 2.265 2.724 1.00 0.00 H new ATOM 234 N TRP A 15 2.025 0.779 0.873 1.00 0.00 N ATOM 235 CA TRP A 15 2.969 1.374 -0.080 1.00 0.00 C ATOM 236 C TRP A 15 2.512 1.164 -1.537 1.00 0.00 C ATOM 237 O TRP A 15 2.706 2.044 -2.377 1.00 0.00 O ATOM 238 CB TRP A 15 4.396 0.878 0.166 1.00 0.00 C ATOM 239 CG TRP A 15 4.714 -0.459 -0.411 1.00 0.00 C ATOM 240 CD1 TRP A 15 4.674 -1.638 0.243 1.00 0.00 C ATOM 241 CD2 TRP A 15 5.060 -0.770 -1.792 1.00 0.00 C ATOM 242 NE1 TRP A 15 4.995 -2.658 -0.637 1.00 0.00 N ATOM 243 CE2 TRP A 15 5.199 -2.181 -1.915 1.00 0.00 C ATOM 244 CE3 TRP A 15 5.219 0.006 -2.961 1.00 0.00 C ATOM 245 CZ2 TRP A 15 5.476 -2.799 -3.144 1.00 0.00 C ATOM 246 CZ3 TRP A 15 5.498 -0.603 -4.199 1.00 0.00 C ATOM 247 CH2 TRP A 15 5.623 -2.001 -4.293 1.00 0.00 C ATOM 0 H TRP A 15 2.381 -0.024 1.391 1.00 0.00 H new ATOM 0 HA TRP A 15 2.978 2.451 0.088 1.00 0.00 H new ATOM 0 HB2 TRP A 15 5.093 1.608 -0.246 1.00 0.00 H new ATOM 0 HB3 TRP A 15 4.570 0.842 1.241 1.00 0.00 H new ATOM 0 HD1 TRP A 15 4.430 -1.766 1.287 1.00 0.00 H new ATOM 0 HE1 TRP A 15 5.071 -3.640 -0.373 1.00 0.00 H new ATOM 0 HE3 TRP A 15 5.125 1.080 -2.904 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 5.575 -3.873 -3.207 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 5.617 0.007 -5.082 1.00 0.00 H new ATOM 0 HH2 TRP A 15 5.832 -2.462 -5.247 1.00 0.00 H new ATOM 258 N ASN A 16 1.851 0.042 -1.850 1.00 0.00 N ATOM 259 CA ASN A 16 1.282 -0.206 -3.181 1.00 0.00 C ATOM 260 C ASN A 16 0.169 0.795 -3.560 1.00 0.00 C ATOM 261 O ASN A 16 0.027 1.118 -4.740 1.00 0.00 O ATOM 262 CB ASN A 16 0.795 -1.660 -3.261 1.00 0.00 C ATOM 263 CG ASN A 16 0.205 -2.002 -4.619 1.00 0.00 C ATOM 264 OD1 ASN A 16 0.910 -2.256 -5.587 1.00 0.00 O ATOM 265 ND2 ASN A 16 -1.104 -2.028 -4.740 1.00 0.00 N ATOM 0 H ASN A 16 1.696 -0.719 -1.188 1.00 0.00 H new ATOM 0 HA ASN A 16 2.070 -0.049 -3.918 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.628 -2.331 -3.051 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.045 -1.832 -2.489 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.529 -2.259 -5.638 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.695 -1.817 -3.936 1.00 0.00 H new ATOM 272 N TRP A 17 -0.593 1.337 -2.598 1.00 0.00 N ATOM 273 CA TRP A 17 -1.600 2.375 -2.872 1.00 0.00 C ATOM 274 C TRP A 17 -1.011 3.601 -3.582 1.00 0.00 C ATOM 275 O TRP A 17 -1.638 4.116 -4.502 1.00 0.00 O ATOM 276 CB TRP A 17 -2.383 2.775 -1.615 1.00 0.00 C ATOM 277 CG TRP A 17 -2.915 4.181 -1.609 1.00 0.00 C ATOM 278 CD1 TRP A 17 -3.851 4.698 -2.441 1.00 0.00 C ATOM 279 CD2 TRP A 17 -2.440 5.304 -0.809 1.00 0.00 C ATOM 280 NE1 TRP A 17 -4.044 6.036 -2.148 1.00 0.00 N ATOM 281 CE2 TRP A 17 -3.186 6.467 -1.161 1.00 0.00 C ATOM 282 CE3 TRP A 17 -1.412 5.461 0.141 1.00 0.00 C ATOM 283 CZ2 TRP A 17 -2.954 7.717 -0.569 1.00 0.00 C ATOM 284 CZ3 TRP A 17 -1.183 6.706 0.760 1.00 0.00 C ATOM 285 CH2 TRP A 17 -1.950 7.831 0.408 1.00 0.00 C ATOM 0 H TRP A 17 -0.530 1.071 -1.615 1.00 0.00 H new ATOM 0 HA TRP A 17 -2.311 1.923 -3.564 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -3.220 2.087 -1.494 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -1.736 2.645 -0.747 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -4.367 4.149 -3.215 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -4.736 6.629 -2.606 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -0.791 4.616 0.398 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -3.537 8.578 -0.859 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -0.412 6.797 1.511 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -1.768 8.781 0.888 1.00 0.00 H new ATOM 296 N PHE A 18 0.213 4.026 -3.252 1.00 0.00 N ATOM 297 CA PHE A 18 0.902 5.134 -3.932 1.00 0.00 C ATOM 298 C PHE A 18 1.052 4.913 -5.449 1.00 0.00 C ATOM 299 O PHE A 18 1.225 5.869 -6.206 1.00 0.00 O ATOM 300 CB PHE A 18 2.282 5.354 -3.294 1.00 0.00 C ATOM 301 CG PHE A 18 2.249 5.859 -1.868 1.00 0.00 C ATOM 302 CD1 PHE A 18 2.023 4.951 -0.822 1.00 0.00 C ATOM 303 CD2 PHE A 18 2.474 7.217 -1.576 1.00 0.00 C ATOM 304 CE1 PHE A 18 2.049 5.381 0.515 1.00 0.00 C ATOM 305 CE2 PHE A 18 2.491 7.654 -0.239 1.00 0.00 C ATOM 306 CZ PHE A 18 2.291 6.735 0.807 1.00 0.00 C ATOM 0 H PHE A 18 0.760 3.609 -2.499 1.00 0.00 H new ATOM 0 HA PHE A 18 0.281 6.021 -3.806 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.832 4.413 -3.319 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.839 6.065 -3.904 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.827 3.913 -1.047 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.633 7.923 -2.378 1.00 0.00 H new ATOM 0 HE1 PHE A 18 1.884 4.675 1.315 1.00 0.00 H new ATOM 0 HE2 PHE A 18 2.658 8.697 -0.015 1.00 0.00 H new ATOM 0 HZ PHE A 18 2.323 7.069 1.834 1.00 0.00 H new ATOM 316 N ASN A 19 1.010 3.660 -5.907 1.00 0.00 N ATOM 317 CA ASN A 19 1.031 3.306 -7.320 1.00 0.00 C ATOM 318 C ASN A 19 -0.338 3.559 -7.990 1.00 0.00 C ATOM 319 O ASN A 19 -0.407 4.252 -9.008 1.00 0.00 O ATOM 320 CB ASN A 19 1.531 1.857 -7.441 1.00 0.00 C ATOM 321 CG ASN A 19 2.201 1.615 -8.784 1.00 0.00 C ATOM 322 OD1 ASN A 19 3.301 2.083 -9.046 1.00 0.00 O ATOM 323 ND2 ASN A 19 1.580 0.887 -9.685 1.00 0.00 N ATOM 0 H ASN A 19 0.959 2.849 -5.290 1.00 0.00 H new ATOM 0 HA ASN A 19 1.720 3.948 -7.868 1.00 0.00 H new ATOM 0 HB2 ASN A 19 2.236 1.645 -6.637 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.694 1.170 -7.321 1.00 0.00 H new ATOM 0 HD21 ASN A 19 2.015 0.717 -10.592 1.00 0.00 H new ATOM 0 HD22 ASN A 19 0.663 0.492 -9.478 1.00 0.00 H new ATOM 330 N ILE A 20 -1.443 3.055 -7.409 1.00 0.00 N ATOM 331 CA ILE A 20 -2.812 3.252 -7.931 1.00 0.00 C ATOM 332 C ILE A 20 -3.405 4.640 -7.628 1.00 0.00 C ATOM 333 O ILE A 20 -4.244 5.116 -8.389 1.00 0.00 O ATOM 334 CB ILE A 20 -3.763 2.104 -7.525 1.00 0.00 C ATOM 335 CG1 ILE A 20 -5.063 2.120 -8.368 1.00 0.00 C ATOM 336 CG2 ILE A 20 -4.091 2.129 -6.027 1.00 0.00 C ATOM 337 CD1 ILE A 20 -5.372 0.767 -9.017 1.00 0.00 C ATOM 0 H ILE A 20 -1.412 2.495 -6.557 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.712 3.218 -9.016 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.234 1.173 -7.730 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -5.899 2.411 -7.732 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -4.976 2.879 -9.146 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.762 1.304 -5.788 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.171 2.027 -5.451 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.573 3.074 -5.776 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -6.294 0.842 -9.594 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.552 0.485 -9.678 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -5.490 0.010 -8.242 1.00 0.00 H new ATOM 349 N THR A 21 -2.940 5.355 -6.600 1.00 0.00 N ATOM 350 CA THR A 21 -3.373 6.738 -6.298 1.00 0.00 C ATOM 351 C THR A 21 -3.159 7.672 -7.490 1.00 0.00 C ATOM 352 O THR A 21 -3.914 8.621 -7.701 1.00 0.00 O ATOM 353 CB THR A 21 -2.698 7.284 -5.028 1.00 0.00 C ATOM 354 OG1 THR A 21 -3.534 8.235 -4.406 1.00 0.00 O ATOM 355 CG2 THR A 21 -1.352 7.958 -5.274 1.00 0.00 C ATOM 0 H THR A 21 -2.247 4.995 -5.944 1.00 0.00 H new ATOM 0 HA THR A 21 -4.445 6.699 -6.104 1.00 0.00 H new ATOM 0 HB THR A 21 -2.527 6.409 -4.401 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.676 7.983 -3.470 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.945 8.314 -4.328 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.662 7.241 -5.719 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.486 8.801 -5.952 1.00 0.00 H new ATOM 363 N ASN A 22 -2.160 7.363 -8.326 1.00 0.00 N ATOM 364 CA ASN A 22 -1.881 8.078 -9.560 1.00 0.00 C ATOM 365 C ASN A 22 -2.966 7.862 -10.633 1.00 0.00 C ATOM 366 O ASN A 22 -3.214 8.778 -11.406 1.00 0.00 O ATOM 367 CB ASN A 22 -0.479 7.679 -10.060 1.00 0.00 C ATOM 368 CG ASN A 22 0.262 8.871 -10.641 1.00 0.00 C ATOM 369 OD1 ASN A 22 0.750 9.731 -9.921 1.00 0.00 O ATOM 370 ND2 ASN A 22 0.389 8.971 -11.945 1.00 0.00 N ATOM 0 H ASN A 22 -1.515 6.592 -8.153 1.00 0.00 H new ATOM 0 HA ASN A 22 -1.898 9.148 -9.354 1.00 0.00 H new ATOM 0 HB2 ASN A 22 0.096 7.257 -9.236 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -0.569 6.900 -10.817 1.00 0.00 H new ATOM 0 HD21 ASN A 22 0.891 9.761 -12.349 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -0.015 8.258 -12.553 1.00 0.00 H new ATOM 377 N TRP A 23 -3.635 6.697 -10.672 1.00 0.00 N ATOM 378 CA TRP A 23 -4.694 6.335 -11.625 1.00 0.00 C ATOM 379 C TRP A 23 -5.971 7.133 -11.378 1.00 0.00 C ATOM 380 O TRP A 23 -6.426 7.859 -12.259 1.00 0.00 O ATOM 381 CB TRP A 23 -5.026 4.837 -11.556 1.00 0.00 C ATOM 382 CG TRP A 23 -3.948 3.897 -11.991 1.00 0.00 C ATOM 383 CD1 TRP A 23 -2.707 3.810 -11.467 1.00 0.00 C ATOM 384 CD2 TRP A 23 -4.015 2.883 -13.033 1.00 0.00 C ATOM 385 NE1 TRP A 23 -1.986 2.841 -12.142 1.00 0.00 N ATOM 386 CE2 TRP A 23 -2.748 2.236 -13.121 1.00 0.00 C ATOM 387 CE3 TRP A 23 -5.032 2.443 -13.902 1.00 0.00 C ATOM 388 CZ2 TRP A 23 -2.495 1.216 -14.052 1.00 0.00 C ATOM 389 CZ3 TRP A 23 -4.795 1.412 -14.833 1.00 0.00 C ATOM 390 CH2 TRP A 23 -3.529 0.804 -14.913 1.00 0.00 C ATOM 0 H TRP A 23 -3.442 5.948 -10.008 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.309 6.574 -12.616 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -5.297 4.594 -10.529 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -5.908 4.654 -12.170 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.334 4.405 -10.647 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.014 2.604 -11.942 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -6.008 2.903 -13.854 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.520 0.754 -14.107 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -5.589 1.087 -15.488 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.351 0.021 -15.635 1.00 0.00 H new ATOM 401 N LEU A 24 -6.538 7.008 -10.173 1.00 0.00 N ATOM 402 CA LEU A 24 -7.709 7.774 -9.739 1.00 0.00 C ATOM 403 C LEU A 24 -7.489 9.285 -9.896 1.00 0.00 C ATOM 404 O LEU A 24 -8.302 9.950 -10.535 1.00 0.00 O ATOM 405 CB LEU A 24 -8.171 7.355 -8.330 1.00 0.00 C ATOM 406 CG LEU A 24 -7.063 7.203 -7.265 1.00 0.00 C ATOM 407 CD1 LEU A 24 -7.284 8.150 -6.088 1.00 0.00 C ATOM 408 CD2 LEU A 24 -6.998 5.751 -6.796 1.00 0.00 C ATOM 0 H LEU A 24 -6.191 6.363 -9.463 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.537 7.530 -10.404 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.891 8.091 -7.973 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -8.700 6.406 -8.411 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.109 7.473 -7.717 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.486 8.016 -5.358 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -7.281 9.180 -6.444 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -8.244 7.931 -5.620 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.215 5.646 -6.045 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -7.957 5.465 -6.364 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.775 5.104 -7.645 1.00 0.00 H new ATOM 420 N TRP A 25 -6.381 9.837 -9.390 1.00 0.00 N ATOM 421 CA TRP A 25 -6.044 11.252 -9.590 1.00 0.00 C ATOM 422 C TRP A 25 -5.862 11.628 -11.078 1.00 0.00 C ATOM 423 O TRP A 25 -6.256 12.723 -11.480 1.00 0.00 O ATOM 424 CB TRP A 25 -4.804 11.590 -8.761 1.00 0.00 C ATOM 425 CG TRP A 25 -4.155 12.898 -9.080 1.00 0.00 C ATOM 426 CD1 TRP A 25 -4.661 14.129 -8.841 1.00 0.00 C ATOM 427 CD2 TRP A 25 -2.889 13.105 -9.766 1.00 0.00 C ATOM 428 NE1 TRP A 25 -3.788 15.085 -9.333 1.00 0.00 N ATOM 429 CE2 TRP A 25 -2.681 14.506 -9.920 1.00 0.00 C ATOM 430 CE3 TRP A 25 -1.906 12.237 -10.285 1.00 0.00 C ATOM 431 CZ2 TRP A 25 -1.545 15.025 -10.561 1.00 0.00 C ATOM 432 CZ3 TRP A 25 -0.759 12.747 -10.923 1.00 0.00 C ATOM 433 CH2 TRP A 25 -0.577 14.136 -11.063 1.00 0.00 C ATOM 0 H TRP A 25 -5.698 9.322 -8.835 1.00 0.00 H new ATOM 0 HA TRP A 25 -6.886 11.854 -9.247 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -5.082 11.589 -7.707 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -4.069 10.797 -8.898 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -5.598 14.334 -8.345 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -3.944 16.091 -9.270 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -2.034 11.169 -10.192 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -1.416 16.092 -10.667 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -0.013 12.067 -11.308 1.00 0.00 H new ATOM 0 HH2 TRP A 25 0.305 14.519 -11.555 1.00 0.00 H new ATOM 444 N TYR A 26 -5.315 10.738 -11.918 1.00 0.00 N ATOM 445 CA TYR A 26 -5.194 10.954 -13.366 1.00 0.00 C ATOM 446 C TYR A 26 -6.573 11.141 -14.035 1.00 0.00 C ATOM 447 O TYR A 26 -6.776 12.129 -14.747 1.00 0.00 O ATOM 448 CB TYR A 26 -4.388 9.818 -14.030 1.00 0.00 C ATOM 449 CG TYR A 26 -4.747 9.518 -15.473 1.00 0.00 C ATOM 450 CD1 TYR A 26 -4.291 10.343 -16.518 1.00 0.00 C ATOM 451 CD2 TYR A 26 -5.588 8.425 -15.754 1.00 0.00 C ATOM 452 CE1 TYR A 26 -4.685 10.079 -17.845 1.00 0.00 C ATOM 453 CE2 TYR A 26 -5.964 8.143 -17.081 1.00 0.00 C ATOM 454 CZ TYR A 26 -5.525 8.977 -18.130 1.00 0.00 C ATOM 455 OH TYR A 26 -5.933 8.728 -19.405 1.00 0.00 O ATOM 0 H TYR A 26 -4.941 9.841 -11.609 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.642 11.882 -13.515 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -3.329 10.072 -13.983 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -4.524 8.909 -13.444 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -3.640 11.177 -16.303 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.946 7.801 -14.949 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.345 10.719 -18.646 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.588 7.288 -17.296 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.504 7.931 -19.416 1.00 0.00 H new ATOM 465 N ILE A 27 -7.522 10.215 -13.820 1.00 0.00 N ATOM 466 CA ILE A 27 -8.861 10.285 -14.441 1.00 0.00 C ATOM 467 C ILE A 27 -9.760 11.399 -13.862 1.00 0.00 C ATOM 468 O ILE A 27 -10.640 11.892 -14.575 1.00 0.00 O ATOM 469 CB ILE A 27 -9.613 8.929 -14.415 1.00 0.00 C ATOM 470 CG1 ILE A 27 -9.786 8.351 -12.999 1.00 0.00 C ATOM 471 CG2 ILE A 27 -8.954 7.892 -15.331 1.00 0.00 C ATOM 472 CD1 ILE A 27 -10.770 7.180 -12.904 1.00 0.00 C ATOM 0 H ILE A 27 -7.388 9.403 -13.217 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.655 10.541 -15.480 1.00 0.00 H new ATOM 0 HB ILE A 27 -10.611 9.150 -14.795 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -8.813 8.022 -12.634 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -10.123 9.147 -12.335 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -9.512 6.957 -15.283 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -8.952 8.261 -16.357 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -7.928 7.719 -15.006 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -10.829 6.837 -11.871 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -11.756 7.506 -13.235 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -10.426 6.363 -13.539 1.00 0.00 H new ATOM 484 N LYS A 28 -9.558 11.793 -12.595 1.00 0.00 N ATOM 485 CA LYS A 28 -10.330 12.827 -11.870 1.00 0.00 C ATOM 486 C LYS A 28 -9.840 14.256 -12.177 1.00 0.00 C ATOM 487 O LYS A 28 -10.423 14.897 -13.083 1.00 0.00 O ATOM 488 CB LYS A 28 -10.322 12.521 -10.358 1.00 0.00 C ATOM 489 CG LYS A 28 -11.135 11.261 -10.003 1.00 0.00 C ATOM 490 CD LYS A 28 -10.907 10.838 -8.542 1.00 0.00 C ATOM 491 CE LYS A 28 -11.382 9.405 -8.262 1.00 0.00 C ATOM 492 NZ LYS A 28 -12.859 9.253 -8.357 1.00 0.00 N ATOM 493 OXT LYS A 28 -8.910 14.757 -11.505 1.00 0.00 O ATOM 0 H LYS A 28 -8.822 11.385 -12.019 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.360 12.790 -12.225 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -9.293 12.391 -10.023 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -10.728 13.375 -9.816 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -12.196 11.453 -10.166 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.852 10.445 -10.668 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -9.846 10.918 -8.306 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.433 11.527 -7.882 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.906 8.726 -8.969 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -11.055 9.108 -7.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -13.120 8.266 -8.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.318 9.879 -7.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.173 9.508 -9.315 1.00 0.00 H new