USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=4 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+ -166:sc= 1.23 (180deg=0.992) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.00046) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 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 4.738 -10.202 10.461 1.00 0.00 N ATOM 84 CA LEU A 6 3.420 -10.802 10.194 1.00 0.00 C ATOM 85 C LEU A 6 2.469 -9.781 9.534 1.00 0.00 C ATOM 86 O LEU A 6 1.716 -10.122 8.623 1.00 0.00 O ATOM 87 CB LEU A 6 2.842 -11.372 11.504 1.00 0.00 C ATOM 88 CG LEU A 6 3.687 -12.512 12.115 1.00 0.00 C ATOM 89 CD1 LEU A 6 3.239 -12.799 13.548 1.00 0.00 C ATOM 90 CD2 LEU A 6 3.576 -13.812 11.317 1.00 0.00 C ATOM 0 HA LEU A 6 3.533 -11.623 9.485 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.755 -10.566 12.233 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.834 -11.741 11.315 1.00 0.00 H new ATOM 0 HG LEU A 6 4.722 -12.172 12.092 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.844 -13.605 13.964 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.363 -11.902 14.154 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.190 -13.096 13.549 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.188 -14.581 11.788 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.536 -14.138 11.296 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.924 -13.644 10.298 1.00 0.00 H new ATOM 102 N GLU A 7 2.538 -8.514 9.950 1.00 0.00 N ATOM 103 CA GLU A 7 1.803 -7.367 9.392 1.00 0.00 C ATOM 104 C GLU A 7 2.334 -6.925 8.013 1.00 0.00 C ATOM 105 O GLU A 7 1.768 -6.027 7.395 1.00 0.00 O ATOM 106 CB GLU A 7 1.869 -6.185 10.381 1.00 0.00 C ATOM 107 CG GLU A 7 0.956 -6.355 11.606 1.00 0.00 C ATOM 108 CD GLU A 7 -0.520 -6.080 11.262 1.00 0.00 C ATOM 109 OE1 GLU A 7 -0.884 -4.894 11.070 1.00 0.00 O ATOM 110 OE2 GLU A 7 -1.324 -7.041 11.191 1.00 0.00 O ATOM 0 H GLU A 7 3.140 -8.242 10.727 1.00 0.00 H new ATOM 0 HA GLU A 7 0.771 -7.686 9.245 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.898 -6.063 10.719 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.594 -5.269 9.858 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.056 -7.368 11.996 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.278 -5.676 12.396 1.00 0.00 H new ATOM 117 N LEU A 8 3.394 -7.545 7.484 1.00 0.00 N ATOM 118 CA LEU A 8 3.966 -7.237 6.167 1.00 0.00 C ATOM 119 C LEU A 8 2.917 -7.220 5.038 1.00 0.00 C ATOM 120 O LEU A 8 3.004 -6.380 4.148 1.00 0.00 O ATOM 121 CB LEU A 8 5.120 -8.214 5.870 1.00 0.00 C ATOM 122 CG LEU A 8 6.477 -7.538 5.591 1.00 0.00 C ATOM 123 CD1 LEU A 8 6.999 -6.743 6.791 1.00 0.00 C ATOM 124 CD2 LEU A 8 7.510 -8.617 5.261 1.00 0.00 C ATOM 0 H LEU A 8 3.890 -8.292 7.970 1.00 0.00 H new ATOM 0 HA LEU A 8 4.358 -6.221 6.202 1.00 0.00 H new ATOM 0 HB2 LEU A 8 5.233 -8.890 6.717 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.849 -8.825 5.009 1.00 0.00 H new ATOM 0 HG LEU A 8 6.327 -6.847 4.762 1.00 0.00 H new ATOM 0 HD11 LEU A 8 7.957 -6.289 6.538 1.00 0.00 H new ATOM 0 HD12 LEU A 8 6.284 -5.962 7.049 1.00 0.00 H new ATOM 0 HD13 LEU A 8 7.128 -7.412 7.642 1.00 0.00 H new ATOM 0 HD21 LEU A 8 8.474 -8.149 5.062 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.606 -9.300 6.105 1.00 0.00 H new ATOM 0 HD23 LEU A 8 7.187 -9.172 4.380 1.00 0.00 H new ATOM 136 N ASP A 9 1.901 -8.089 5.083 1.00 0.00 N ATOM 137 CA ASP A 9 0.779 -8.107 4.128 1.00 0.00 C ATOM 138 C ASP A 9 -0.093 -6.834 4.207 1.00 0.00 C ATOM 139 O ASP A 9 -0.562 -6.337 3.182 1.00 0.00 O ATOM 140 CB ASP A 9 -0.084 -9.356 4.368 1.00 0.00 C ATOM 141 CG ASP A 9 0.518 -10.603 3.698 1.00 0.00 C ATOM 142 OD1 ASP A 9 1.372 -11.281 4.318 1.00 0.00 O ATOM 143 OD2 ASP A 9 0.129 -10.915 2.546 1.00 0.00 O ATOM 0 H ASP A 9 1.831 -8.815 5.796 1.00 0.00 H new ATOM 0 HA ASP A 9 1.206 -8.135 3.126 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.181 -9.530 5.440 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.088 -9.184 3.981 1.00 0.00 H new ATOM 148 N LYS A 10 -0.293 -6.282 5.412 1.00 0.00 N ATOM 149 CA LYS A 10 -1.006 -5.015 5.670 1.00 0.00 C ATOM 150 C LYS A 10 -0.218 -3.837 5.085 1.00 0.00 C ATOM 151 O LYS A 10 -0.787 -2.985 4.401 1.00 0.00 O ATOM 152 CB LYS A 10 -1.276 -4.906 7.189 1.00 0.00 C ATOM 153 CG LYS A 10 -1.876 -3.599 7.728 1.00 0.00 C ATOM 154 CD LYS A 10 -0.840 -2.476 7.944 1.00 0.00 C ATOM 155 CE LYS A 10 -1.200 -1.606 9.156 1.00 0.00 C ATOM 156 NZ LYS A 10 -0.744 -2.216 10.435 1.00 0.00 N ATOM 0 H LYS A 10 0.049 -6.719 6.268 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.974 -4.992 5.169 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.946 -5.719 7.467 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.333 -5.078 7.708 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.638 -3.247 7.033 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.377 -3.804 8.674 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.148 -2.913 8.089 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.785 -1.853 7.051 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.747 -0.621 9.042 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.280 -1.459 9.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.203 -1.733 11.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.998 -3.225 10.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.288 -2.117 10.518 1.00 0.00 H new ATOM 170 N TRP A 11 1.099 -3.813 5.301 1.00 0.00 N ATOM 171 CA TRP A 11 2.004 -2.803 4.732 1.00 0.00 C ATOM 172 C TRP A 11 2.226 -2.929 3.220 1.00 0.00 C ATOM 173 O TRP A 11 2.428 -1.917 2.550 1.00 0.00 O ATOM 174 CB TRP A 11 3.345 -2.842 5.460 1.00 0.00 C ATOM 175 CG TRP A 11 3.257 -2.419 6.890 1.00 0.00 C ATOM 176 CD1 TRP A 11 3.281 -3.235 7.967 1.00 0.00 C ATOM 177 CD2 TRP A 11 3.093 -1.067 7.408 1.00 0.00 C ATOM 178 NE1 TRP A 11 3.132 -2.480 9.117 1.00 0.00 N ATOM 179 CE2 TRP A 11 3.004 -1.136 8.830 1.00 0.00 C ATOM 180 CE3 TRP A 11 3.010 0.210 6.812 1.00 0.00 C ATOM 181 CZ2 TRP A 11 2.829 0.006 9.625 1.00 0.00 C ATOM 182 CZ3 TRP A 11 2.850 1.365 7.604 1.00 0.00 C ATOM 183 CH2 TRP A 11 2.752 1.266 9.004 1.00 0.00 C ATOM 0 H TRP A 11 1.576 -4.502 5.883 1.00 0.00 H new ATOM 0 HA TRP A 11 1.511 -1.842 4.880 1.00 0.00 H new ATOM 0 HB2 TRP A 11 3.746 -3.854 5.412 1.00 0.00 H new ATOM 0 HB3 TRP A 11 4.051 -2.194 4.940 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.398 -4.308 7.935 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.118 -2.869 10.060 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.070 0.303 5.738 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 2.754 -0.081 10.699 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.802 2.335 7.132 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.618 2.156 9.601 1.00 0.00 H new ATOM 194 N ALA A 12 2.146 -4.140 2.665 1.00 0.00 N ATOM 195 CA ALA A 12 2.270 -4.391 1.229 1.00 0.00 C ATOM 196 C ALA A 12 1.245 -3.570 0.430 1.00 0.00 C ATOM 197 O ALA A 12 1.605 -2.885 -0.527 1.00 0.00 O ATOM 198 CB ALA A 12 2.156 -5.895 0.948 1.00 0.00 C ATOM 0 H ALA A 12 1.991 -4.988 3.211 1.00 0.00 H new ATOM 0 HA ALA A 12 3.255 -4.063 0.897 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.249 -6.073 -0.123 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.950 -6.425 1.474 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.188 -6.257 1.293 1.00 0.00 H new ATOM 204 N SER A 13 -0.020 -3.573 0.860 1.00 0.00 N ATOM 205 CA SER A 13 -1.080 -2.761 0.246 1.00 0.00 C ATOM 206 C SER A 13 -0.908 -1.253 0.493 1.00 0.00 C ATOM 207 O SER A 13 -1.311 -0.453 -0.352 1.00 0.00 O ATOM 208 CB SER A 13 -2.459 -3.191 0.760 1.00 0.00 C ATOM 209 OG SER A 13 -2.618 -4.603 0.722 1.00 0.00 O ATOM 0 H SER A 13 -0.341 -4.139 1.645 1.00 0.00 H new ATOM 0 HA SER A 13 -1.002 -2.935 -0.827 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.593 -2.837 1.782 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.235 -2.721 0.156 1.00 0.00 H new ATOM 0 HG SER A 13 -3.507 -4.841 1.058 1.00 0.00 H new ATOM 215 N LEU A 14 -0.292 -0.842 1.615 1.00 0.00 N ATOM 216 CA LEU A 14 -0.040 0.564 1.943 1.00 0.00 C ATOM 217 C LEU A 14 0.929 1.207 0.943 1.00 0.00 C ATOM 218 O LEU A 14 0.583 2.221 0.338 1.00 0.00 O ATOM 219 CB LEU A 14 0.423 0.692 3.409 1.00 0.00 C ATOM 220 CG LEU A 14 0.804 2.144 3.782 1.00 0.00 C ATOM 221 CD1 LEU A 14 0.339 2.495 5.195 1.00 0.00 C ATOM 222 CD2 LEU A 14 2.319 2.378 3.692 1.00 0.00 C ATOM 0 H LEU A 14 0.048 -1.489 2.326 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.971 1.124 1.852 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.372 0.347 4.070 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.281 0.040 3.575 1.00 0.00 H new ATOM 0 HG LEU A 14 0.300 2.787 3.060 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.622 3.522 5.427 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.745 2.394 5.257 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.808 1.819 5.911 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.544 3.410 3.962 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.833 1.703 4.377 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.657 2.187 2.673 1.00 0.00 H new ATOM 234 N TRP A 15 2.125 0.641 0.734 1.00 0.00 N ATOM 235 CA TRP A 15 3.046 1.193 -0.264 1.00 0.00 C ATOM 236 C TRP A 15 2.520 0.987 -1.697 1.00 0.00 C ATOM 237 O TRP A 15 2.713 1.847 -2.556 1.00 0.00 O ATOM 238 CB TRP A 15 4.465 0.645 -0.076 1.00 0.00 C ATOM 239 CG TRP A 15 4.712 -0.709 -0.651 1.00 0.00 C ATOM 240 CD1 TRP A 15 4.662 -1.878 0.021 1.00 0.00 C ATOM 241 CD2 TRP A 15 4.991 -1.048 -2.040 1.00 0.00 C ATOM 242 NE1 TRP A 15 4.918 -2.919 -0.856 1.00 0.00 N ATOM 243 CE2 TRP A 15 5.084 -2.465 -2.148 1.00 0.00 C ATOM 244 CE3 TRP A 15 5.128 -0.295 -3.226 1.00 0.00 C ATOM 245 CZ2 TRP A 15 5.295 -3.108 -3.378 1.00 0.00 C ATOM 246 CZ3 TRP A 15 5.340 -0.927 -4.464 1.00 0.00 C ATOM 247 CH2 TRP A 15 5.421 -2.330 -4.543 1.00 0.00 C ATOM 0 H TRP A 15 2.471 -0.180 1.231 1.00 0.00 H new ATOM 0 HA TRP A 15 3.101 2.270 -0.107 1.00 0.00 H new ATOM 0 HB2 TRP A 15 5.169 1.345 -0.526 1.00 0.00 H new ATOM 0 HB3 TRP A 15 4.685 0.613 0.991 1.00 0.00 H new ATOM 0 HD1 TRP A 15 4.455 -1.985 1.076 1.00 0.00 H new ATOM 0 HE1 TRP A 15 4.977 -3.899 -0.581 1.00 0.00 H new ATOM 0 HE3 TRP A 15 5.069 0.782 -3.182 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 5.360 -4.185 -3.429 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 5.441 -0.332 -5.360 1.00 0.00 H new ATOM 0 HH2 TRP A 15 5.580 -2.809 -5.498 1.00 0.00 H new ATOM 258 N ASN A 16 1.799 -0.110 -1.962 1.00 0.00 N ATOM 259 CA ASN A 16 1.163 -0.359 -3.261 1.00 0.00 C ATOM 260 C ASN A 16 0.094 0.694 -3.621 1.00 0.00 C ATOM 261 O ASN A 16 -0.054 1.023 -4.799 1.00 0.00 O ATOM 262 CB ASN A 16 0.586 -1.780 -3.271 1.00 0.00 C ATOM 263 CG ASN A 16 -0.003 -2.166 -4.615 1.00 0.00 C ATOM 264 OD1 ASN A 16 -1.177 -1.970 -4.896 1.00 0.00 O ATOM 265 ND2 ASN A 16 0.797 -2.748 -5.477 1.00 0.00 N ATOM 0 H ASN A 16 1.640 -0.851 -1.280 1.00 0.00 H new ATOM 0 HA ASN A 16 1.925 -0.270 -4.035 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.372 -2.488 -3.007 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.185 -1.859 -2.505 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.441 -3.040 -6.387 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.775 -2.909 -5.237 1.00 0.00 H new ATOM 272 N TRP A 17 -0.610 1.284 -2.643 1.00 0.00 N ATOM 273 CA TRP A 17 -1.571 2.368 -2.895 1.00 0.00 C ATOM 274 C TRP A 17 -0.953 3.558 -3.643 1.00 0.00 C ATOM 275 O TRP A 17 -1.592 4.094 -4.543 1.00 0.00 O ATOM 276 CB TRP A 17 -2.283 2.821 -1.615 1.00 0.00 C ATOM 277 CG TRP A 17 -2.754 4.249 -1.611 1.00 0.00 C ATOM 278 CD1 TRP A 17 -3.692 4.798 -2.420 1.00 0.00 C ATOM 279 CD2 TRP A 17 -2.206 5.358 -0.841 1.00 0.00 C ATOM 280 NE1 TRP A 17 -3.820 6.145 -2.135 1.00 0.00 N ATOM 281 CE2 TRP A 17 -2.916 6.547 -1.179 1.00 0.00 C ATOM 282 CE3 TRP A 17 -1.139 5.482 0.070 1.00 0.00 C ATOM 283 CZ2 TRP A 17 -2.613 7.792 -0.606 1.00 0.00 C ATOM 284 CZ3 TRP A 17 -0.838 6.721 0.669 1.00 0.00 C ATOM 285 CH2 TRP A 17 -1.573 7.873 0.335 1.00 0.00 C ATOM 0 H TRP A 17 -0.530 1.025 -1.660 1.00 0.00 H new ATOM 0 HA TRP A 17 -2.325 1.943 -3.557 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -3.143 2.172 -1.448 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -1.607 2.677 -0.773 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -4.254 4.265 -3.173 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -4.500 6.763 -2.578 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -0.543 4.615 0.313 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -3.171 8.674 -0.884 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -0.037 6.787 1.390 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -1.338 8.818 0.801 1.00 0.00 H new ATOM 296 N PHE A 18 0.301 3.929 -3.368 1.00 0.00 N ATOM 297 CA PHE A 18 1.012 5.000 -4.087 1.00 0.00 C ATOM 298 C PHE A 18 1.097 4.755 -5.606 1.00 0.00 C ATOM 299 O PHE A 18 1.284 5.690 -6.383 1.00 0.00 O ATOM 300 CB PHE A 18 2.418 5.169 -3.501 1.00 0.00 C ATOM 301 CG PHE A 18 2.461 5.692 -2.081 1.00 0.00 C ATOM 302 CD1 PHE A 18 2.234 4.807 -1.016 1.00 0.00 C ATOM 303 CD2 PHE A 18 2.755 7.041 -1.817 1.00 0.00 C ATOM 304 CE1 PHE A 18 2.327 5.251 0.313 1.00 0.00 C ATOM 305 CE2 PHE A 18 2.841 7.494 -0.486 1.00 0.00 C ATOM 306 CZ PHE A 18 2.638 6.597 0.578 1.00 0.00 C ATOM 0 H PHE A 18 0.859 3.493 -2.634 1.00 0.00 H new ATOM 0 HA PHE A 18 0.435 5.914 -3.951 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.927 4.206 -3.533 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.982 5.849 -4.140 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.986 3.776 -1.220 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.915 7.729 -2.634 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.160 4.562 1.128 1.00 0.00 H new ATOM 0 HE2 PHE A 18 3.063 8.531 -0.282 1.00 0.00 H new ATOM 0 HZ PHE A 18 2.721 6.941 1.598 1.00 0.00 H new ATOM 316 N ASN A 19 0.980 3.497 -6.040 1.00 0.00 N ATOM 317 CA ASN A 19 0.933 3.113 -7.445 1.00 0.00 C ATOM 318 C ASN A 19 -0.452 3.418 -8.062 1.00 0.00 C ATOM 319 O ASN A 19 -0.530 4.075 -9.099 1.00 0.00 O ATOM 320 CB ASN A 19 1.360 1.641 -7.555 1.00 0.00 C ATOM 321 CG ASN A 19 1.990 1.335 -8.905 1.00 0.00 C ATOM 322 OD1 ASN A 19 3.201 1.222 -9.039 1.00 0.00 O ATOM 323 ND2 ASN A 19 1.210 1.209 -9.955 1.00 0.00 N ATOM 0 H ASN A 19 0.914 2.701 -5.405 1.00 0.00 H new ATOM 0 HA ASN A 19 1.632 3.707 -8.034 1.00 0.00 H new ATOM 0 HB2 ASN A 19 2.070 1.408 -6.761 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.492 0.999 -7.405 1.00 0.00 H new ATOM 0 HD21 ASN A 19 1.615 1.019 -10.871 1.00 0.00 H new ATOM 0 HD22 ASN A 19 0.199 1.301 -9.854 1.00 0.00 H new ATOM 330 N ILE A 20 -1.553 2.980 -7.427 1.00 0.00 N ATOM 331 CA ILE A 20 -2.929 3.233 -7.903 1.00 0.00 C ATOM 332 C ILE A 20 -3.452 4.650 -7.600 1.00 0.00 C ATOM 333 O ILE A 20 -4.305 5.144 -8.333 1.00 0.00 O ATOM 334 CB ILE A 20 -3.911 2.127 -7.452 1.00 0.00 C ATOM 335 CG1 ILE A 20 -5.235 2.178 -8.255 1.00 0.00 C ATOM 336 CG2 ILE A 20 -4.191 2.183 -5.946 1.00 0.00 C ATOM 337 CD1 ILE A 20 -5.609 0.832 -8.883 1.00 0.00 C ATOM 0 H ILE A 20 -1.516 2.437 -6.564 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.871 3.188 -8.991 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.423 1.175 -7.661 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -6.041 2.501 -7.596 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -5.147 2.927 -9.042 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.886 1.388 -5.675 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.258 2.052 -5.397 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.629 3.149 -5.693 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -6.545 0.934 -9.431 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.820 0.518 -9.567 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -5.728 0.085 -8.098 1.00 0.00 H new ATOM 349 N THR A 21 -2.911 5.370 -6.610 1.00 0.00 N ATOM 350 CA THR A 21 -3.278 6.775 -6.322 1.00 0.00 C ATOM 351 C THR A 21 -3.098 7.671 -7.551 1.00 0.00 C ATOM 352 O THR A 21 -3.844 8.628 -7.756 1.00 0.00 O ATOM 353 CB THR A 21 -2.530 7.325 -5.095 1.00 0.00 C ATOM 354 OG1 THR A 21 -3.297 8.331 -4.471 1.00 0.00 O ATOM 355 CG2 THR A 21 -1.165 7.925 -5.412 1.00 0.00 C ATOM 0 H THR A 21 -2.201 4.998 -5.978 1.00 0.00 H new ATOM 0 HA THR A 21 -4.339 6.783 -6.073 1.00 0.00 H new ATOM 0 HB THR A 21 -2.375 6.462 -4.447 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.814 8.674 -3.690 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.705 8.289 -4.493 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.527 7.162 -5.859 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.285 8.753 -6.111 1.00 0.00 H new ATOM 363 N ASN A 22 -2.138 7.322 -8.418 1.00 0.00 N ATOM 364 CA ASN A 22 -1.899 7.995 -9.686 1.00 0.00 C ATOM 365 C ASN A 22 -3.091 7.829 -10.649 1.00 0.00 C ATOM 366 O ASN A 22 -3.433 8.786 -11.330 1.00 0.00 O ATOM 367 CB ASN A 22 -0.592 7.456 -10.291 1.00 0.00 C ATOM 368 CG ASN A 22 -0.325 8.016 -11.680 1.00 0.00 C ATOM 369 OD1 ASN A 22 -0.111 9.204 -11.869 1.00 0.00 O ATOM 370 ND2 ASN A 22 -0.324 7.182 -12.696 1.00 0.00 N ATOM 0 H ASN A 22 -1.497 6.547 -8.247 1.00 0.00 H new ATOM 0 HA ASN A 22 -1.797 9.067 -9.515 1.00 0.00 H new ATOM 0 HB2 ASN A 22 0.241 7.707 -9.634 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -0.640 6.368 -10.343 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -0.145 7.527 -13.639 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -0.502 6.190 -12.541 1.00 0.00 H new ATOM 377 N TRP A 23 -3.739 6.657 -10.693 1.00 0.00 N ATOM 378 CA TRP A 23 -4.856 6.324 -11.588 1.00 0.00 C ATOM 379 C TRP A 23 -6.083 7.184 -11.302 1.00 0.00 C ATOM 380 O TRP A 23 -6.541 7.922 -12.173 1.00 0.00 O ATOM 381 CB TRP A 23 -5.238 4.841 -11.475 1.00 0.00 C ATOM 382 CG TRP A 23 -4.214 3.856 -11.943 1.00 0.00 C ATOM 383 CD1 TRP A 23 -2.957 3.725 -11.468 1.00 0.00 C ATOM 384 CD2 TRP A 23 -4.361 2.835 -12.972 1.00 0.00 C ATOM 385 NE1 TRP A 23 -2.298 2.729 -12.167 1.00 0.00 N ATOM 386 CE2 TRP A 23 -3.122 2.142 -13.104 1.00 0.00 C ATOM 387 CE3 TRP A 23 -5.427 2.424 -13.795 1.00 0.00 C ATOM 388 CZ2 TRP A 23 -2.944 1.103 -14.031 1.00 0.00 C ATOM 389 CZ3 TRP A 23 -5.265 1.374 -14.721 1.00 0.00 C ATOM 390 CH2 TRP A 23 -4.026 0.719 -14.845 1.00 0.00 C ATOM 0 H TRP A 23 -3.488 5.882 -10.079 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.514 6.529 -12.603 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -5.468 4.625 -10.432 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -6.154 4.679 -12.044 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.531 4.308 -10.665 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.326 2.463 -12.009 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -6.383 2.921 -13.715 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.990 0.605 -14.118 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -6.097 1.070 -15.339 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.905 -0.078 -15.564 1.00 0.00 H new ATOM 401 N LEU A 24 -6.605 7.100 -10.074 1.00 0.00 N ATOM 402 CA LEU A 24 -7.729 7.917 -9.608 1.00 0.00 C ATOM 403 C LEU A 24 -7.456 9.420 -9.784 1.00 0.00 C ATOM 404 O LEU A 24 -8.267 10.108 -10.397 1.00 0.00 O ATOM 405 CB LEU A 24 -8.163 7.521 -8.186 1.00 0.00 C ATOM 406 CG LEU A 24 -7.026 7.354 -7.157 1.00 0.00 C ATOM 407 CD1 LEU A 24 -7.179 8.323 -5.988 1.00 0.00 C ATOM 408 CD2 LEU A 24 -6.981 5.907 -6.668 1.00 0.00 C ATOM 0 H LEU A 24 -6.254 6.454 -9.367 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.588 7.706 -10.246 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.855 8.277 -7.814 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -8.716 6.583 -8.243 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.082 7.592 -7.647 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.360 8.176 -5.284 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -7.158 9.348 -6.360 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -8.128 8.139 -5.484 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.177 5.793 -5.941 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -7.932 5.651 -6.200 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.803 5.243 -7.514 1.00 0.00 H new ATOM 420 N TRP A 25 -6.312 9.938 -9.322 1.00 0.00 N ATOM 421 CA TRP A 25 -5.933 11.340 -9.547 1.00 0.00 C ATOM 422 C TRP A 25 -5.827 11.710 -11.045 1.00 0.00 C ATOM 423 O TRP A 25 -6.236 12.807 -11.428 1.00 0.00 O ATOM 424 CB TRP A 25 -4.627 11.627 -8.804 1.00 0.00 C ATOM 425 CG TRP A 25 -3.942 12.907 -9.164 1.00 0.00 C ATOM 426 CD1 TRP A 25 -4.384 14.161 -8.914 1.00 0.00 C ATOM 427 CD2 TRP A 25 -2.690 13.056 -9.891 1.00 0.00 C ATOM 428 NE1 TRP A 25 -3.485 15.075 -9.438 1.00 0.00 N ATOM 429 CE2 TRP A 25 -2.418 14.446 -10.048 1.00 0.00 C ATOM 430 CE3 TRP A 25 -1.765 12.143 -10.438 1.00 0.00 C ATOM 431 CZ2 TRP A 25 -1.273 14.912 -10.712 1.00 0.00 C ATOM 432 CZ3 TRP A 25 -0.608 12.600 -11.099 1.00 0.00 C ATOM 433 CH2 TRP A 25 -0.360 13.978 -11.235 1.00 0.00 C ATOM 0 H TRP A 25 -5.628 9.404 -8.786 1.00 0.00 H new ATOM 0 HA TRP A 25 -6.729 11.971 -9.152 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -4.834 11.636 -7.734 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -3.937 10.803 -8.988 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -5.294 14.410 -8.389 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -3.597 16.087 -9.380 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -1.946 11.082 -10.349 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -1.095 15.972 -10.820 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 0.094 11.887 -11.505 1.00 0.00 H new ATOM 0 HH2 TRP A 25 0.531 14.319 -11.741 1.00 0.00 H new ATOM 444 N TYR A 26 -5.334 10.808 -11.903 1.00 0.00 N ATOM 445 CA TYR A 26 -5.270 10.995 -13.358 1.00 0.00 C ATOM 446 C TYR A 26 -6.667 11.192 -13.989 1.00 0.00 C ATOM 447 O TYR A 26 -6.848 12.125 -14.777 1.00 0.00 O ATOM 448 CB TYR A 26 -4.507 9.832 -14.027 1.00 0.00 C ATOM 449 CG TYR A 26 -4.927 9.509 -15.449 1.00 0.00 C ATOM 450 CD1 TYR A 26 -4.481 10.291 -16.531 1.00 0.00 C ATOM 451 CD2 TYR A 26 -5.819 8.442 -15.674 1.00 0.00 C ATOM 452 CE1 TYR A 26 -4.936 10.013 -17.836 1.00 0.00 C ATOM 453 CE2 TYR A 26 -6.261 8.148 -16.976 1.00 0.00 C ATOM 454 CZ TYR A 26 -5.830 8.940 -18.062 1.00 0.00 C ATOM 455 OH TYR A 26 -6.295 8.677 -19.315 1.00 0.00 O ATOM 0 H TYR A 26 -4.961 9.909 -11.599 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.716 11.916 -13.540 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -3.443 10.070 -14.026 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -4.635 8.938 -13.417 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -3.790 11.104 -16.361 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -6.165 7.847 -14.842 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.602 10.620 -18.664 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.930 7.317 -17.145 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.897 7.905 -19.285 1.00 0.00 H new ATOM 465 N ILE A 27 -7.649 10.330 -13.671 1.00 0.00 N ATOM 466 CA ILE A 27 -9.016 10.435 -14.224 1.00 0.00 C ATOM 467 C ILE A 27 -9.856 11.572 -13.602 1.00 0.00 C ATOM 468 O ILE A 27 -10.781 12.071 -14.253 1.00 0.00 O ATOM 469 CB ILE A 27 -9.793 9.099 -14.164 1.00 0.00 C ATOM 470 CG1 ILE A 27 -9.907 8.504 -12.748 1.00 0.00 C ATOM 471 CG2 ILE A 27 -9.200 8.067 -15.132 1.00 0.00 C ATOM 472 CD1 ILE A 27 -10.981 7.420 -12.609 1.00 0.00 C ATOM 0 H ILE A 27 -7.522 9.547 -13.030 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.860 10.690 -15.272 1.00 0.00 H new ATOM 0 HB ILE A 27 -10.809 9.342 -14.475 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -8.943 8.083 -12.464 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -10.124 9.308 -12.044 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -9.768 7.139 -15.067 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -9.250 8.452 -16.150 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -8.160 7.876 -14.868 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -10.997 7.053 -11.583 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -11.955 7.839 -12.860 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -10.756 6.596 -13.286 1.00 0.00 H new ATOM 484 N LYS A 28 -9.545 11.987 -12.366 1.00 0.00 N ATOM 485 CA LYS A 28 -10.134 13.144 -11.656 1.00 0.00 C ATOM 486 C LYS A 28 -9.734 14.514 -12.245 1.00 0.00 C ATOM 487 O LYS A 28 -8.824 14.598 -13.101 1.00 0.00 O ATOM 488 CB LYS A 28 -9.776 13.051 -10.158 1.00 0.00 C ATOM 489 CG LYS A 28 -10.611 11.979 -9.433 1.00 0.00 C ATOM 490 CD LYS A 28 -10.046 11.676 -8.035 1.00 0.00 C ATOM 491 CE LYS A 28 -10.752 10.471 -7.393 1.00 0.00 C ATOM 492 NZ LYS A 28 -12.066 10.832 -6.798 1.00 0.00 N ATOM 493 OXT LYS A 28 -10.363 15.523 -11.852 1.00 0.00 O ATOM 0 H LYS A 28 -8.844 11.506 -11.803 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.214 13.089 -11.789 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.716 12.819 -10.052 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.939 14.019 -9.685 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.643 12.319 -9.344 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.626 11.065 -10.027 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -8.977 11.476 -8.109 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.164 12.551 -7.396 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.898 9.696 -8.146 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.111 10.048 -6.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.501 9.986 -6.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.927 11.552 -6.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.690 11.211 -7.539 1.00 0.00 H new