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= 0.924 K(o=0.92,f=0) 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=-0.5) 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 4.590 -10.266 10.624 1.00 0.00 N ATOM 84 CA LEU A 6 3.292 -10.887 10.331 1.00 0.00 C ATOM 85 C LEU A 6 2.364 -9.901 9.598 1.00 0.00 C ATOM 86 O LEU A 6 1.621 -10.289 8.697 1.00 0.00 O ATOM 87 CB LEU A 6 2.665 -11.377 11.651 1.00 0.00 C ATOM 88 CG LEU A 6 3.497 -12.455 12.379 1.00 0.00 C ATOM 89 CD1 LEU A 6 3.003 -12.616 13.816 1.00 0.00 C ATOM 90 CD2 LEU A 6 3.414 -13.814 11.683 1.00 0.00 C ATOM 0 HA LEU A 6 3.436 -11.740 9.668 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.532 -10.524 12.317 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.673 -11.777 11.443 1.00 0.00 H new ATOM 0 HG LEU A 6 4.534 -12.120 12.363 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.596 -13.378 14.321 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.105 -11.668 14.344 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.955 -12.917 13.809 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.015 -14.540 12.230 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.376 -14.147 11.657 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.792 -13.725 10.664 1.00 0.00 H new ATOM 102 N GLU A 7 2.442 -8.610 9.938 1.00 0.00 N ATOM 103 CA GLU A 7 1.718 -7.505 9.288 1.00 0.00 C ATOM 104 C GLU A 7 2.280 -7.103 7.906 1.00 0.00 C ATOM 105 O GLU A 7 1.726 -6.201 7.277 1.00 0.00 O ATOM 106 CB GLU A 7 1.694 -6.276 10.217 1.00 0.00 C ATOM 107 CG GLU A 7 0.883 -6.499 11.501 1.00 0.00 C ATOM 108 CD GLU A 7 0.870 -5.232 12.379 1.00 0.00 C ATOM 109 OE1 GLU A 7 1.956 -4.732 12.760 1.00 0.00 O ATOM 110 OE2 GLU A 7 -0.235 -4.722 12.689 1.00 0.00 O ATOM 0 H GLU A 7 3.034 -8.290 10.704 1.00 0.00 H new ATOM 0 HA GLU A 7 0.708 -7.874 9.108 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.717 -6.011 10.484 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.276 -5.428 9.675 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.139 -6.778 11.245 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.309 -7.330 12.063 1.00 0.00 H new ATOM 117 N LEU A 8 3.340 -7.745 7.390 1.00 0.00 N ATOM 118 CA LEU A 8 3.934 -7.408 6.086 1.00 0.00 C ATOM 119 C LEU A 8 2.899 -7.383 4.948 1.00 0.00 C ATOM 120 O LEU A 8 3.001 -6.545 4.060 1.00 0.00 O ATOM 121 CB LEU A 8 5.085 -8.370 5.727 1.00 0.00 C ATOM 122 CG LEU A 8 6.305 -8.356 6.664 1.00 0.00 C ATOM 123 CD1 LEU A 8 7.360 -9.343 6.164 1.00 0.00 C ATOM 124 CD2 LEU A 8 6.975 -6.984 6.786 1.00 0.00 C ATOM 0 H LEU A 8 3.811 -8.514 7.866 1.00 0.00 H new ATOM 0 HA LEU A 8 4.332 -6.399 6.190 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.687 -9.384 5.700 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.426 -8.134 4.719 1.00 0.00 H new ATOM 0 HG LEU A 8 5.921 -8.632 7.646 1.00 0.00 H new ATOM 0 HD11 LEU A 8 8.220 -9.326 6.833 1.00 0.00 H new ATOM 0 HD12 LEU A 8 6.937 -10.347 6.142 1.00 0.00 H new ATOM 0 HD13 LEU A 8 7.676 -9.060 5.160 1.00 0.00 H new ATOM 0 HD21 LEU A 8 7.826 -7.054 7.463 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.318 -6.658 5.804 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.258 -6.263 7.178 1.00 0.00 H new ATOM 136 N ASP A 9 1.877 -8.244 4.986 1.00 0.00 N ATOM 137 CA ASP A 9 0.764 -8.262 4.023 1.00 0.00 C ATOM 138 C ASP A 9 -0.100 -6.980 4.070 1.00 0.00 C ATOM 139 O ASP A 9 -0.509 -6.461 3.029 1.00 0.00 O ATOM 140 CB ASP A 9 -0.088 -9.508 4.297 1.00 0.00 C ATOM 141 CG ASP A 9 -1.264 -9.635 3.316 1.00 0.00 C ATOM 142 OD1 ASP A 9 -1.026 -9.936 2.122 1.00 0.00 O ATOM 143 OD2 ASP A 9 -2.430 -9.457 3.742 1.00 0.00 O ATOM 0 H ASP A 9 1.796 -8.965 5.702 1.00 0.00 H new ATOM 0 HA ASP A 9 1.181 -8.296 3.017 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.539 -10.397 4.227 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -0.471 -9.467 5.317 1.00 0.00 H new ATOM 148 N LYS A 10 -0.349 -6.435 5.270 1.00 0.00 N ATOM 149 CA LYS A 10 -1.061 -5.163 5.495 1.00 0.00 C ATOM 150 C LYS A 10 -0.254 -3.994 4.929 1.00 0.00 C ATOM 151 O LYS A 10 -0.788 -3.173 4.181 1.00 0.00 O ATOM 152 CB LYS A 10 -1.386 -5.025 7.001 1.00 0.00 C ATOM 153 CG LYS A 10 -1.970 -3.674 7.455 1.00 0.00 C ATOM 154 CD LYS A 10 -0.897 -2.718 8.016 1.00 0.00 C ATOM 155 CE LYS A 10 -1.517 -1.488 8.695 1.00 0.00 C ATOM 156 NZ LYS A 10 -1.978 -0.466 7.718 1.00 0.00 N ATOM 0 H LYS A 10 -0.052 -6.879 6.139 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.011 -5.153 4.960 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.092 -5.810 7.271 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.472 -5.209 7.566 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.470 -3.197 6.612 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.729 -3.849 8.218 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.275 -3.253 8.734 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.243 -2.394 7.207 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.360 -1.804 9.310 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.784 -1.040 9.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.388 0.342 8.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.171 -0.142 7.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.698 -0.882 7.094 1.00 0.00 H new ATOM 170 N TRP A 11 1.043 -3.937 5.237 1.00 0.00 N ATOM 171 CA TRP A 11 1.954 -2.913 4.708 1.00 0.00 C ATOM 172 C TRP A 11 2.230 -3.043 3.203 1.00 0.00 C ATOM 173 O TRP A 11 2.409 -2.029 2.527 1.00 0.00 O ATOM 174 CB TRP A 11 3.260 -2.919 5.503 1.00 0.00 C ATOM 175 CG TRP A 11 3.102 -2.487 6.929 1.00 0.00 C ATOM 176 CD1 TRP A 11 3.060 -3.295 8.012 1.00 0.00 C ATOM 177 CD2 TRP A 11 2.932 -1.130 7.435 1.00 0.00 C ATOM 178 NE1 TRP A 11 2.847 -2.536 9.149 1.00 0.00 N ATOM 179 CE2 TRP A 11 2.757 -1.192 8.849 1.00 0.00 C ATOM 180 CE3 TRP A 11 2.906 0.145 6.833 1.00 0.00 C ATOM 181 CZ2 TRP A 11 2.546 -0.044 9.629 1.00 0.00 C ATOM 182 CZ3 TRP A 11 2.712 1.305 7.608 1.00 0.00 C ATOM 183 CH2 TRP A 11 2.524 1.213 9.000 1.00 0.00 C ATOM 0 H TRP A 11 1.496 -4.602 5.864 1.00 0.00 H new ATOM 0 HA TRP A 11 1.449 -1.955 4.830 1.00 0.00 H new ATOM 0 HB2 TRP A 11 3.683 -3.924 5.482 1.00 0.00 H new ATOM 0 HB3 TRP A 11 3.977 -2.261 5.011 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.175 -4.369 7.993 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.767 -2.921 10.090 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.036 0.233 5.765 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 2.403 -0.125 10.696 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.707 2.273 7.130 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.363 2.107 9.584 1.00 0.00 H new ATOM 194 N ALA A 12 2.202 -4.257 2.654 1.00 0.00 N ATOM 195 CA ALA A 12 2.346 -4.513 1.220 1.00 0.00 C ATOM 196 C ALA A 12 1.263 -3.797 0.399 1.00 0.00 C ATOM 197 O ALA A 12 1.566 -3.205 -0.637 1.00 0.00 O ATOM 198 CB ALA A 12 2.362 -6.022 0.947 1.00 0.00 C ATOM 0 H ALA A 12 2.076 -5.107 3.204 1.00 0.00 H new ATOM 0 HA ALA A 12 3.302 -4.100 0.898 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.470 -6.197 -0.123 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.199 -6.478 1.475 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.429 -6.465 1.295 1.00 0.00 H new ATOM 204 N SER A 13 0.011 -3.802 0.868 1.00 0.00 N ATOM 205 CA SER A 13 -1.083 -3.061 0.222 1.00 0.00 C ATOM 206 C SER A 13 -0.971 -1.540 0.428 1.00 0.00 C ATOM 207 O SER A 13 -1.394 -0.775 -0.440 1.00 0.00 O ATOM 208 CB SER A 13 -2.442 -3.564 0.728 1.00 0.00 C ATOM 209 OG SER A 13 -3.401 -3.559 -0.323 1.00 0.00 O ATOM 0 H SER A 13 -0.274 -4.316 1.702 1.00 0.00 H new ATOM 0 HA SER A 13 -1.001 -3.247 -0.849 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.337 -4.573 1.127 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.788 -2.932 1.546 1.00 0.00 H new ATOM 0 HG SER A 13 -4.261 -3.884 0.017 1.00 0.00 H new ATOM 215 N LEU A 14 -0.374 -1.083 1.540 1.00 0.00 N ATOM 216 CA LEU A 14 -0.181 0.334 1.852 1.00 0.00 C ATOM 217 C LEU A 14 0.799 0.994 0.881 1.00 0.00 C ATOM 218 O LEU A 14 0.443 1.993 0.256 1.00 0.00 O ATOM 219 CB LEU A 14 0.245 0.470 3.324 1.00 0.00 C ATOM 220 CG LEU A 14 0.538 1.924 3.756 1.00 0.00 C ATOM 221 CD1 LEU A 14 0.137 2.121 5.218 1.00 0.00 C ATOM 222 CD2 LEU A 14 2.025 2.262 3.603 1.00 0.00 C ATOM 0 H LEU A 14 -0.006 -1.705 2.260 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.121 0.870 1.722 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.542 0.064 3.959 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.135 -0.136 3.492 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.041 2.585 3.111 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.346 3.148 5.517 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.928 1.919 5.334 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.707 1.437 5.847 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.198 3.292 3.915 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.617 1.590 4.225 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.319 2.145 2.560 1.00 0.00 H new ATOM 234 N TRP A 15 2.019 0.466 0.723 1.00 0.00 N ATOM 235 CA TRP A 15 2.952 1.043 -0.252 1.00 0.00 C ATOM 236 C TRP A 15 2.440 0.877 -1.697 1.00 0.00 C ATOM 237 O TRP A 15 2.623 1.777 -2.516 1.00 0.00 O ATOM 238 CB TRP A 15 4.371 0.512 -0.050 1.00 0.00 C ATOM 239 CG TRP A 15 4.655 -0.819 -0.658 1.00 0.00 C ATOM 240 CD1 TRP A 15 4.620 -2.004 -0.016 1.00 0.00 C ATOM 241 CD2 TRP A 15 4.984 -1.115 -2.045 1.00 0.00 C ATOM 242 NE1 TRP A 15 4.943 -3.015 -0.908 1.00 0.00 N ATOM 243 CE2 TRP A 15 5.148 -2.522 -2.181 1.00 0.00 C ATOM 244 CE3 TRP A 15 5.125 -0.325 -3.204 1.00 0.00 C ATOM 245 CZ2 TRP A 15 5.445 -3.123 -3.414 1.00 0.00 C ATOM 246 CZ3 TRP A 15 5.415 -0.916 -4.449 1.00 0.00 C ATOM 247 CH2 TRP A 15 5.574 -2.310 -4.555 1.00 0.00 C ATOM 0 H TRP A 15 2.376 -0.337 1.241 1.00 0.00 H new ATOM 0 HA TRP A 15 3.002 2.117 -0.074 1.00 0.00 H new ATOM 0 HB2 TRP A 15 5.073 1.237 -0.463 1.00 0.00 H new ATOM 0 HB3 TRP A 15 4.568 0.452 1.020 1.00 0.00 H new ATOM 0 HD1 TRP A 15 4.379 -2.144 1.027 1.00 0.00 H new ATOM 0 HE1 TRP A 15 5.020 -4.000 -0.655 1.00 0.00 H new ATOM 0 HE3 TRP A 15 5.009 0.747 -3.136 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 5.573 -4.193 -3.486 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 5.516 -0.296 -5.327 1.00 0.00 H new ATOM 0 HH2 TRP A 15 5.795 -2.756 -5.513 1.00 0.00 H new ATOM 258 N ASN A 16 1.746 -0.225 -2.018 1.00 0.00 N ATOM 259 CA ASN A 16 1.132 -0.411 -3.344 1.00 0.00 C ATOM 260 C ASN A 16 0.044 0.639 -3.660 1.00 0.00 C ATOM 261 O ASN A 16 -0.136 0.978 -4.831 1.00 0.00 O ATOM 262 CB ASN A 16 0.562 -1.832 -3.500 1.00 0.00 C ATOM 263 CG ASN A 16 1.555 -2.794 -4.132 1.00 0.00 C ATOM 264 OD1 ASN A 16 1.839 -2.732 -5.320 1.00 0.00 O ATOM 265 ND2 ASN A 16 2.081 -3.733 -3.382 1.00 0.00 N ATOM 0 H ASN A 16 1.595 -1.004 -1.377 1.00 0.00 H new ATOM 0 HA ASN A 16 1.934 -0.268 -4.068 1.00 0.00 H new ATOM 0 HB2 ASN A 16 0.267 -2.211 -2.521 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.340 -1.793 -4.111 1.00 0.00 H new ATOM 0 HD21 ASN A 16 2.726 -4.410 -3.790 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.845 -3.786 -2.391 1.00 0.00 H new ATOM 272 N TRP A 17 -0.656 1.199 -2.663 1.00 0.00 N ATOM 273 CA TRP A 17 -1.630 2.278 -2.894 1.00 0.00 C ATOM 274 C TRP A 17 -1.010 3.500 -3.587 1.00 0.00 C ATOM 275 O TRP A 17 -1.633 4.053 -4.488 1.00 0.00 O ATOM 276 CB TRP A 17 -2.381 2.672 -1.615 1.00 0.00 C ATOM 277 CG TRP A 17 -2.869 4.092 -1.573 1.00 0.00 C ATOM 278 CD1 TRP A 17 -3.805 4.652 -2.380 1.00 0.00 C ATOM 279 CD2 TRP A 17 -2.344 5.186 -0.765 1.00 0.00 C ATOM 280 NE1 TRP A 17 -3.940 5.993 -2.072 1.00 0.00 N ATOM 281 CE2 TRP A 17 -3.057 6.377 -1.087 1.00 0.00 C ATOM 282 CE3 TRP A 17 -1.294 5.296 0.168 1.00 0.00 C ATOM 283 CZ2 TRP A 17 -2.778 7.609 -0.478 1.00 0.00 C ATOM 284 CZ3 TRP A 17 -1.016 6.522 0.804 1.00 0.00 C ATOM 285 CH2 TRP A 17 -1.756 7.676 0.485 1.00 0.00 C ATOM 0 H TRP A 17 -0.566 0.922 -1.685 1.00 0.00 H new ATOM 0 HA TRP A 17 -2.368 1.869 -3.584 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -3.236 2.007 -1.495 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -1.725 2.505 -0.761 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -4.360 4.130 -3.146 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -4.610 6.620 -2.518 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -0.694 4.428 0.399 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -3.339 8.492 -0.745 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -0.229 6.577 1.542 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -1.539 8.611 0.979 1.00 0.00 H new ATOM 296 N PHE A 18 0.229 3.882 -3.266 1.00 0.00 N ATOM 297 CA PHE A 18 0.945 4.983 -3.934 1.00 0.00 C ATOM 298 C PHE A 18 1.073 4.786 -5.455 1.00 0.00 C ATOM 299 O PHE A 18 1.223 5.752 -6.202 1.00 0.00 O ATOM 300 CB PHE A 18 2.341 5.140 -3.326 1.00 0.00 C ATOM 301 CG PHE A 18 2.364 5.633 -1.895 1.00 0.00 C ATOM 302 CD1 PHE A 18 2.134 4.724 -0.852 1.00 0.00 C ATOM 303 CD2 PHE A 18 2.639 6.981 -1.603 1.00 0.00 C ATOM 304 CE1 PHE A 18 2.198 5.148 0.487 1.00 0.00 C ATOM 305 CE2 PHE A 18 2.698 7.411 -0.265 1.00 0.00 C ATOM 306 CZ PHE A 18 2.487 6.494 0.780 1.00 0.00 C ATOM 0 H PHE A 18 0.773 3.434 -2.528 1.00 0.00 H new ATOM 0 HA PHE A 18 0.352 5.883 -3.774 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.851 4.178 -3.371 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.913 5.833 -3.942 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.907 3.693 -1.079 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.805 7.685 -2.405 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.026 4.444 1.288 1.00 0.00 H new ATOM 0 HE2 PHE A 18 2.906 8.447 -0.040 1.00 0.00 H new ATOM 0 HZ PHE A 18 2.547 6.822 1.807 1.00 0.00 H new ATOM 316 N ASN A 19 1.003 3.540 -5.928 1.00 0.00 N ATOM 317 CA ASN A 19 1.004 3.206 -7.347 1.00 0.00 C ATOM 318 C ASN A 19 -0.367 3.490 -7.998 1.00 0.00 C ATOM 319 O ASN A 19 -0.431 4.200 -9.003 1.00 0.00 O ATOM 320 CB ASN A 19 1.465 1.748 -7.488 1.00 0.00 C ATOM 321 CG ASN A 19 2.061 1.485 -8.860 1.00 0.00 C ATOM 322 OD1 ASN A 19 1.417 0.965 -9.760 1.00 0.00 O ATOM 323 ND2 ASN A 19 3.307 1.853 -9.067 1.00 0.00 N ATOM 0 H ASN A 19 0.943 2.722 -5.321 1.00 0.00 H new ATOM 0 HA ASN A 19 1.702 3.842 -7.892 1.00 0.00 H new ATOM 0 HB2 ASN A 19 2.204 1.523 -6.719 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.620 1.080 -7.323 1.00 0.00 H new ATOM 0 HD21 ASN A 19 3.738 1.705 -9.980 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.842 2.287 -8.315 1.00 0.00 H new ATOM 330 N ILE A 20 -1.473 2.994 -7.417 1.00 0.00 N ATOM 331 CA ILE A 20 -2.834 3.229 -7.935 1.00 0.00 C ATOM 332 C ILE A 20 -3.404 4.622 -7.613 1.00 0.00 C ATOM 333 O ILE A 20 -4.245 5.117 -8.359 1.00 0.00 O ATOM 334 CB ILE A 20 -3.808 2.088 -7.573 1.00 0.00 C ATOM 335 CG1 ILE A 20 -5.098 2.160 -8.429 1.00 0.00 C ATOM 336 CG2 ILE A 20 -4.144 2.060 -6.076 1.00 0.00 C ATOM 337 CD1 ILE A 20 -5.484 0.813 -9.051 1.00 0.00 C ATOM 0 H ILE A 20 -1.450 2.419 -6.575 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.726 3.220 -9.020 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.296 1.153 -7.803 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -5.920 2.515 -7.807 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -4.959 2.894 -9.223 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.832 1.240 -5.873 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.229 1.917 -5.500 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.609 3.003 -5.790 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -6.395 0.931 -9.638 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.678 0.467 -9.698 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -5.654 0.082 -8.260 1.00 0.00 H new ATOM 349 N THR A 21 -2.915 5.328 -6.586 1.00 0.00 N ATOM 350 CA THR A 21 -3.339 6.711 -6.279 1.00 0.00 C ATOM 351 C THR A 21 -3.117 7.658 -7.460 1.00 0.00 C ATOM 352 O THR A 21 -3.861 8.622 -7.634 1.00 0.00 O ATOM 353 CB THR A 21 -2.697 7.249 -4.991 1.00 0.00 C ATOM 354 OG1 THR A 21 -3.567 8.165 -4.359 1.00 0.00 O ATOM 355 CG2 THR A 21 -1.354 7.946 -5.189 1.00 0.00 C ATOM 0 H THR A 21 -2.214 4.962 -5.941 1.00 0.00 H new ATOM 0 HA THR A 21 -4.413 6.668 -6.100 1.00 0.00 H new ATOM 0 HB THR A 21 -2.517 6.364 -4.381 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.149 8.501 -3.539 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.978 8.292 -4.226 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.642 7.246 -5.626 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.481 8.798 -5.856 1.00 0.00 H new ATOM 363 N ASN A 22 -2.129 7.357 -8.313 1.00 0.00 N ATOM 364 CA ASN A 22 -1.873 8.108 -9.533 1.00 0.00 C ATOM 365 C ASN A 22 -2.995 7.921 -10.573 1.00 0.00 C ATOM 366 O ASN A 22 -3.277 8.868 -11.296 1.00 0.00 O ATOM 367 CB ASN A 22 -0.500 7.719 -10.113 1.00 0.00 C ATOM 368 CG ASN A 22 0.686 8.244 -9.310 1.00 0.00 C ATOM 369 OD1 ASN A 22 0.565 8.921 -8.299 1.00 0.00 O ATOM 370 ND2 ASN A 22 1.890 7.971 -9.761 1.00 0.00 N ATOM 0 H ASN A 22 -1.485 6.579 -8.168 1.00 0.00 H new ATOM 0 HA ASN A 22 -1.858 9.168 -9.279 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -0.435 6.632 -10.168 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -0.429 8.095 -11.134 1.00 0.00 H new ATOM 0 HD21 ASN A 22 2.711 8.323 -9.269 1.00 0.00 H new ATOM 0 HD22 ASN A 22 2.003 7.407 -10.603 1.00 0.00 H new ATOM 377 N TRP A 23 -3.657 6.755 -10.637 1.00 0.00 N ATOM 378 CA TRP A 23 -4.736 6.431 -11.581 1.00 0.00 C ATOM 379 C TRP A 23 -5.992 7.258 -11.303 1.00 0.00 C ATOM 380 O TRP A 23 -6.447 8.011 -12.163 1.00 0.00 O ATOM 381 CB TRP A 23 -5.093 4.937 -11.522 1.00 0.00 C ATOM 382 CG TRP A 23 -4.041 3.975 -11.977 1.00 0.00 C ATOM 383 CD1 TRP A 23 -2.799 3.842 -11.463 1.00 0.00 C ATOM 384 CD2 TRP A 23 -4.144 2.973 -13.030 1.00 0.00 C ATOM 385 NE1 TRP A 23 -2.114 2.853 -12.147 1.00 0.00 N ATOM 386 CE2 TRP A 23 -2.898 2.288 -13.132 1.00 0.00 C ATOM 387 CE3 TRP A 23 -5.179 2.573 -13.898 1.00 0.00 C ATOM 388 CZ2 TRP A 23 -2.680 1.273 -14.077 1.00 0.00 C ATOM 389 CZ3 TRP A 23 -4.976 1.551 -14.846 1.00 0.00 C ATOM 390 CH2 TRP A 23 -3.728 0.906 -14.942 1.00 0.00 C ATOM 0 H TRP A 23 -3.446 5.981 -10.007 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.367 6.674 -12.577 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -5.357 4.691 -10.493 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -5.985 4.776 -12.127 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.401 4.420 -10.642 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.152 2.577 -11.948 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -6.142 3.057 -13.836 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.721 0.780 -14.139 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -5.782 1.260 -15.503 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.575 0.131 -15.678 1.00 0.00 H new ATOM 401 N LEU A 24 -6.542 7.127 -10.092 1.00 0.00 N ATOM 402 CA LEU A 24 -7.692 7.904 -9.621 1.00 0.00 C ATOM 403 C LEU A 24 -7.449 9.421 -9.731 1.00 0.00 C ATOM 404 O LEU A 24 -8.291 10.125 -10.285 1.00 0.00 O ATOM 405 CB LEU A 24 -8.149 7.437 -8.228 1.00 0.00 C ATOM 406 CG LEU A 24 -7.032 7.237 -7.182 1.00 0.00 C ATOM 407 CD1 LEU A 24 -7.209 8.171 -5.989 1.00 0.00 C ATOM 408 CD2 LEU A 24 -6.997 5.775 -6.738 1.00 0.00 C ATOM 0 H LEU A 24 -6.193 6.465 -9.399 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.532 7.707 -10.288 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.859 8.166 -7.837 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -8.687 6.496 -8.340 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.077 7.488 -7.644 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.405 8.003 -5.273 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -7.181 9.206 -6.330 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -8.168 7.973 -5.511 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.207 5.638 -6.000 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -7.957 5.506 -6.297 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.802 5.137 -7.600 1.00 0.00 H new ATOM 420 N TRP A 25 -6.303 9.931 -9.265 1.00 0.00 N ATOM 421 CA TRP A 25 -5.938 11.347 -9.423 1.00 0.00 C ATOM 422 C TRP A 25 -5.796 11.766 -10.904 1.00 0.00 C ATOM 423 O TRP A 25 -6.208 12.871 -11.265 1.00 0.00 O ATOM 424 CB TRP A 25 -4.653 11.621 -8.636 1.00 0.00 C ATOM 425 CG TRP A 25 -3.963 12.915 -8.937 1.00 0.00 C ATOM 426 CD1 TRP A 25 -4.405 14.159 -8.638 1.00 0.00 C ATOM 427 CD2 TRP A 25 -2.700 13.094 -9.640 1.00 0.00 C ATOM 428 NE1 TRP A 25 -3.500 15.093 -9.114 1.00 0.00 N ATOM 429 CE2 TRP A 25 -2.429 14.489 -9.743 1.00 0.00 C ATOM 430 CE3 TRP A 25 -1.763 12.204 -10.207 1.00 0.00 C ATOM 431 CZ2 TRP A 25 -1.279 14.981 -10.377 1.00 0.00 C ATOM 432 CZ3 TRP A 25 -0.602 12.686 -10.844 1.00 0.00 C ATOM 433 CH2 TRP A 25 -0.360 14.070 -10.929 1.00 0.00 C ATOM 0 H TRP A 25 -5.604 9.378 -8.769 1.00 0.00 H new ATOM 0 HA TRP A 25 -6.749 11.956 -9.023 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -4.890 11.597 -7.572 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -3.954 10.807 -8.825 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -5.320 14.387 -8.111 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -3.611 16.102 -9.013 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -1.938 11.140 -10.152 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -1.101 16.044 -10.441 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 0.106 11.990 -11.269 1.00 0.00 H new ATOM 0 HH2 TRP A 25 0.532 14.433 -11.418 1.00 0.00 H new ATOM 444 N TYR A 26 -5.272 10.898 -11.780 1.00 0.00 N ATOM 445 CA TYR A 26 -5.177 11.131 -13.229 1.00 0.00 C ATOM 446 C TYR A 26 -6.558 11.336 -13.888 1.00 0.00 C ATOM 447 O TYR A 26 -6.737 12.306 -14.631 1.00 0.00 O ATOM 448 CB TYR A 26 -4.384 9.997 -13.906 1.00 0.00 C ATOM 449 CG TYR A 26 -4.735 9.704 -15.352 1.00 0.00 C ATOM 450 CD1 TYR A 26 -4.180 10.459 -16.402 1.00 0.00 C ATOM 451 CD2 TYR A 26 -5.643 8.666 -15.633 1.00 0.00 C ATOM 452 CE1 TYR A 26 -4.534 10.170 -17.736 1.00 0.00 C ATOM 453 CE2 TYR A 26 -5.994 8.370 -16.961 1.00 0.00 C ATOM 454 CZ TYR A 26 -5.441 9.123 -18.020 1.00 0.00 C ATOM 455 OH TYR A 26 -5.794 8.841 -19.304 1.00 0.00 O ATOM 0 H TYR A 26 -4.894 9.994 -11.496 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.633 12.064 -13.375 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -3.323 10.243 -13.854 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -4.529 9.085 -13.327 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -3.485 11.257 -16.187 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -6.072 8.094 -14.824 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.111 10.750 -18.543 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.686 7.568 -17.172 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.425 8.091 -19.313 1.00 0.00 H new ATOM 465 N ILE A 27 -7.535 10.446 -13.638 1.00 0.00 N ATOM 466 CA ILE A 27 -8.886 10.558 -14.233 1.00 0.00 C ATOM 467 C ILE A 27 -9.747 11.681 -13.623 1.00 0.00 C ATOM 468 O ILE A 27 -10.679 12.158 -14.279 1.00 0.00 O ATOM 469 CB ILE A 27 -9.669 9.225 -14.208 1.00 0.00 C ATOM 470 CG1 ILE A 27 -9.831 8.627 -12.796 1.00 0.00 C ATOM 471 CG2 ILE A 27 -9.051 8.193 -15.160 1.00 0.00 C ATOM 472 CD1 ILE A 27 -10.833 7.469 -12.728 1.00 0.00 C ATOM 0 H ILE A 27 -7.417 9.638 -13.027 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.691 10.825 -15.272 1.00 0.00 H new ATOM 0 HB ILE A 27 -10.672 9.472 -14.556 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -8.860 8.277 -12.446 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -10.151 9.413 -12.113 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -9.626 7.268 -15.117 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -9.065 8.583 -16.178 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -8.022 7.994 -14.862 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -10.894 7.100 -11.704 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -11.815 7.818 -13.046 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -10.504 6.664 -13.385 1.00 0.00 H new ATOM 484 N LYS A 28 -9.449 12.106 -12.387 1.00 0.00 N ATOM 485 CA LYS A 28 -10.125 13.204 -11.663 1.00 0.00 C ATOM 486 C LYS A 28 -10.063 14.560 -12.392 1.00 0.00 C ATOM 487 O LYS A 28 -8.985 14.944 -12.903 1.00 0.00 O ATOM 488 CB LYS A 28 -9.584 13.305 -10.216 1.00 0.00 C ATOM 489 CG LYS A 28 -10.646 12.958 -9.158 1.00 0.00 C ATOM 490 CD LYS A 28 -11.127 11.493 -9.198 1.00 0.00 C ATOM 491 CE LYS A 28 -10.536 10.626 -8.077 1.00 0.00 C ATOM 492 NZ LYS A 28 -11.176 10.896 -6.760 1.00 0.00 N ATOM 493 OXT LYS A 28 -11.106 15.252 -12.428 1.00 0.00 O ATOM 0 H LYS A 28 -8.702 11.681 -11.838 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.184 12.950 -11.628 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.732 12.634 -10.103 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.218 14.316 -10.039 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.239 13.167 -8.169 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -11.506 13.614 -9.294 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -12.215 11.473 -9.127 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.862 11.058 -10.162 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.660 9.573 -8.330 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.464 10.812 -8.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.746 10.288 -6.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.036 11.894 -6.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.194 10.694 -6.821 1.00 0.00 H new