USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 174 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 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 HIS : no HD1:sc= -2.93! C(o=-2.9!,f=-3.8!) USER MOD Single : A 15 GLN : amide:sc= 0.465 K(o=0.46,f=-0.15) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 86:sc= 0.292 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 110 N GLY A 9 -16.515 -0.193 0.719 1.00 0.00 N ATOM 111 CA GLY A 9 -15.879 0.160 -0.585 1.00 0.00 C ATOM 112 C GLY A 9 -14.743 1.157 -0.345 1.00 0.00 C ATOM 113 O GLY A 9 -13.650 1.001 -0.857 1.00 0.00 O ATOM 0 HA2 GLY A 9 -15.493 -0.738 -1.069 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -16.620 0.591 -1.258 1.00 0.00 H new ATOM 117 N LEU A 10 -14.997 2.181 0.434 1.00 0.00 N ATOM 118 CA LEU A 10 -13.938 3.200 0.718 1.00 0.00 C ATOM 119 C LEU A 10 -12.904 2.642 1.705 1.00 0.00 C ATOM 120 O LEU A 10 -11.720 2.883 1.568 1.00 0.00 O ATOM 121 CB LEU A 10 -14.679 4.392 1.334 1.00 0.00 C ATOM 122 CG LEU A 10 -15.052 5.391 0.235 1.00 0.00 C ATOM 123 CD1 LEU A 10 -16.168 6.310 0.736 1.00 0.00 C ATOM 124 CD2 LEU A 10 -13.826 6.233 -0.130 1.00 0.00 C ATOM 0 H LEU A 10 -15.894 2.355 0.886 1.00 0.00 H new ATOM 0 HA LEU A 10 -13.393 3.481 -0.183 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -15.577 4.049 1.847 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -14.051 4.876 2.081 1.00 0.00 H new ATOM 0 HG LEU A 10 -15.395 4.848 -0.645 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -16.433 7.021 -0.047 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -17.042 5.713 0.995 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -15.825 6.852 1.617 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -14.093 6.944 -0.912 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -13.482 6.775 0.751 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -13.030 5.580 -0.489 1.00 0.00 H new ATOM 136 N LEU A 11 -13.342 1.900 2.697 1.00 0.00 N ATOM 137 CA LEU A 11 -12.380 1.325 3.692 1.00 0.00 C ATOM 138 C LEU A 11 -11.340 0.448 2.979 1.00 0.00 C ATOM 139 O LEU A 11 -10.148 0.597 3.182 1.00 0.00 O ATOM 140 CB LEU A 11 -13.238 0.485 4.643 1.00 0.00 C ATOM 141 CG LEU A 11 -12.444 0.167 5.914 1.00 0.00 C ATOM 142 CD1 LEU A 11 -12.353 1.418 6.791 1.00 0.00 C ATOM 143 CD2 LEU A 11 -13.152 -0.948 6.690 1.00 0.00 C ATOM 0 H LEU A 11 -14.322 1.669 2.860 1.00 0.00 H new ATOM 0 HA LEU A 11 -11.828 2.099 4.225 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -14.150 1.025 4.898 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -13.542 -0.440 4.152 1.00 0.00 H new ATOM 0 HG LEU A 11 -11.440 -0.157 5.641 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -11.788 1.189 7.694 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -11.850 2.213 6.240 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -13.356 1.745 7.064 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -12.589 -1.176 7.595 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -14.156 -0.622 6.960 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -13.216 -1.841 6.068 1.00 0.00 H new ATOM 155 N HIS A 12 -11.786 -0.452 2.134 1.00 0.00 N ATOM 156 CA HIS A 12 -10.829 -1.330 1.391 1.00 0.00 C ATOM 157 C HIS A 12 -9.943 -0.473 0.478 1.00 0.00 C ATOM 158 O HIS A 12 -8.756 -0.708 0.351 1.00 0.00 O ATOM 159 CB HIS A 12 -11.704 -2.278 0.564 1.00 0.00 C ATOM 160 CG HIS A 12 -12.187 -3.405 1.437 1.00 0.00 C ATOM 161 ND1 HIS A 12 -11.617 -4.668 1.397 1.00 0.00 N ATOM 162 CD2 HIS A 12 -13.185 -3.474 2.377 1.00 0.00 C ATOM 163 CE1 HIS A 12 -12.271 -5.436 2.289 1.00 0.00 C ATOM 164 NE2 HIS A 12 -13.236 -4.756 2.914 1.00 0.00 N ATOM 0 H HIS A 12 -12.771 -0.616 1.928 1.00 0.00 H new ATOM 0 HA HIS A 12 -10.167 -1.881 2.059 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -12.553 -1.736 0.148 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -11.135 -2.674 -0.278 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -13.833 -2.656 2.657 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -12.043 -6.475 2.476 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -13.873 -5.102 3.631 1.00 0.00 H new ATOM 172 N LEU A 13 -10.513 0.535 -0.142 1.00 0.00 N ATOM 173 CA LEU A 13 -9.709 1.428 -1.033 1.00 0.00 C ATOM 174 C LEU A 13 -8.634 2.152 -0.210 1.00 0.00 C ATOM 175 O LEU A 13 -7.508 2.304 -0.646 1.00 0.00 O ATOM 176 CB LEU A 13 -10.714 2.431 -1.611 1.00 0.00 C ATOM 177 CG LEU A 13 -10.092 3.148 -2.812 1.00 0.00 C ATOM 178 CD1 LEU A 13 -10.306 2.312 -4.075 1.00 0.00 C ATOM 179 CD2 LEU A 13 -10.757 4.516 -2.988 1.00 0.00 C ATOM 0 H LEU A 13 -11.501 0.776 -0.068 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.195 0.876 -1.820 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.625 1.915 -1.915 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -10.998 3.157 -0.849 1.00 0.00 H new ATOM 0 HG LEU A 13 -9.024 3.280 -2.642 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.863 2.824 -4.929 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -9.834 1.337 -3.951 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -11.374 2.178 -4.246 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -10.315 5.028 -3.843 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -11.825 4.382 -3.158 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -10.604 5.113 -2.089 1.00 0.00 H new ATOM 191 N HIS A 14 -8.975 2.587 0.984 1.00 0.00 N ATOM 192 CA HIS A 14 -7.977 3.290 1.850 1.00 0.00 C ATOM 193 C HIS A 14 -6.776 2.371 2.106 1.00 0.00 C ATOM 194 O HIS A 14 -5.646 2.735 1.851 1.00 0.00 O ATOM 195 CB HIS A 14 -8.718 3.591 3.159 1.00 0.00 C ATOM 196 CG HIS A 14 -7.742 4.081 4.196 1.00 0.00 C ATOM 197 ND1 HIS A 14 -7.357 5.410 4.281 1.00 0.00 N ATOM 198 CD2 HIS A 14 -7.061 3.429 5.196 1.00 0.00 C ATOM 199 CE1 HIS A 14 -6.484 5.515 5.299 1.00 0.00 C ATOM 200 NE2 HIS A 14 -6.268 4.337 5.891 1.00 0.00 N ATOM 0 H HIS A 14 -9.903 2.484 1.394 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.594 4.201 1.389 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.488 4.343 2.987 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.223 2.694 3.517 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -7.131 2.373 5.410 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -6.015 6.440 5.601 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -5.654 4.145 6.682 1.00 0.00 H new ATOM 208 N GLN A 15 -7.021 1.179 2.596 1.00 0.00 N ATOM 209 CA GLN A 15 -5.902 0.224 2.860 1.00 0.00 C ATOM 210 C GLN A 15 -5.048 0.053 1.596 1.00 0.00 C ATOM 211 O GLN A 15 -3.841 -0.028 1.666 1.00 0.00 O ATOM 212 CB GLN A 15 -6.583 -1.097 3.236 1.00 0.00 C ATOM 213 CG GLN A 15 -5.680 -1.892 4.185 1.00 0.00 C ATOM 214 CD GLN A 15 -5.681 -1.236 5.570 1.00 0.00 C ATOM 215 OE1 GLN A 15 -6.705 -1.159 6.219 1.00 0.00 O ATOM 216 NE2 GLN A 15 -4.567 -0.759 6.056 1.00 0.00 N ATOM 0 H GLN A 15 -7.951 0.827 2.824 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.236 0.573 3.649 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.543 -0.899 3.713 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.787 -1.681 2.338 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.031 -2.921 4.259 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.665 -1.929 3.790 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.706 -0.822 5.513 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.558 -0.323 6.978 1.00 0.00 H new ATOM 225 N ASN A 16 -5.673 0.014 0.444 1.00 0.00 N ATOM 226 CA ASN A 16 -4.906 -0.137 -0.833 1.00 0.00 C ATOM 227 C ASN A 16 -4.046 1.111 -1.099 1.00 0.00 C ATOM 228 O ASN A 16 -2.935 1.014 -1.586 1.00 0.00 O ATOM 229 CB ASN A 16 -5.977 -0.291 -1.919 1.00 0.00 C ATOM 230 CG ASN A 16 -5.372 -0.977 -3.145 1.00 0.00 C ATOM 231 OD1 ASN A 16 -5.568 -2.156 -3.351 1.00 0.00 O ATOM 232 ND2 ASN A 16 -4.642 -0.281 -3.974 1.00 0.00 N ATOM 0 H ASN A 16 -6.685 0.080 0.333 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.224 -0.986 -0.803 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.813 -0.877 -1.538 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.372 0.687 -2.195 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.236 -0.729 -4.796 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.478 0.711 -3.800 1.00 0.00 H new ATOM 239 N ILE A 17 -4.552 2.279 -0.780 1.00 0.00 N ATOM 240 CA ILE A 17 -3.764 3.535 -1.010 1.00 0.00 C ATOM 241 C ILE A 17 -2.766 3.767 0.141 1.00 0.00 C ATOM 242 O ILE A 17 -1.839 4.543 0.014 1.00 0.00 O ATOM 243 CB ILE A 17 -4.806 4.662 -1.062 1.00 0.00 C ATOM 244 CG1 ILE A 17 -5.687 4.493 -2.307 1.00 0.00 C ATOM 245 CG2 ILE A 17 -4.100 6.021 -1.127 1.00 0.00 C ATOM 246 CD1 ILE A 17 -6.920 5.394 -2.194 1.00 0.00 C ATOM 0 H ILE A 17 -5.476 2.418 -0.371 1.00 0.00 H new ATOM 0 HA ILE A 17 -3.176 3.485 -1.926 1.00 0.00 H new ATOM 0 HB ILE A 17 -5.424 4.615 -0.165 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -5.120 4.747 -3.203 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -5.994 3.452 -2.409 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.844 6.816 -1.164 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.475 6.149 -0.243 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -3.477 6.065 -2.021 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -7.543 5.271 -3.080 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -7.492 5.119 -1.308 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -6.604 6.434 -2.114 1.00 0.00 H new ATOM 258 N VAL A 18 -2.946 3.102 1.256 1.00 0.00 N ATOM 259 CA VAL A 18 -2.006 3.279 2.405 1.00 0.00 C ATOM 260 C VAL A 18 -0.928 2.193 2.355 1.00 0.00 C ATOM 261 O VAL A 18 0.254 2.479 2.372 1.00 0.00 O ATOM 262 CB VAL A 18 -2.879 3.142 3.662 1.00 0.00 C ATOM 263 CG1 VAL A 18 -2.003 3.179 4.916 1.00 0.00 C ATOM 264 CG2 VAL A 18 -3.881 4.301 3.718 1.00 0.00 C ATOM 0 H VAL A 18 -3.706 2.442 1.420 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.490 4.239 2.387 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.411 2.192 3.620 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.631 3.081 5.802 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.289 2.356 4.885 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.465 4.126 4.956 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.500 4.204 4.610 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.341 5.247 3.753 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.515 4.277 2.832 1.00 0.00 H new ATOM 274 N ASP A 19 -1.335 0.951 2.279 1.00 0.00 N ATOM 275 CA ASP A 19 -0.351 -0.181 2.215 1.00 0.00 C ATOM 276 C ASP A 19 0.576 -0.048 0.994 1.00 0.00 C ATOM 277 O ASP A 19 1.613 -0.672 0.935 1.00 0.00 O ATOM 278 CB ASP A 19 -1.206 -1.448 2.093 1.00 0.00 C ATOM 279 CG ASP A 19 -1.577 -1.962 3.487 1.00 0.00 C ATOM 280 OD1 ASP A 19 -2.410 -1.338 4.129 1.00 0.00 O ATOM 281 OD2 ASP A 19 -1.023 -2.971 3.889 1.00 0.00 O ATOM 0 H ASP A 19 -2.314 0.667 2.258 1.00 0.00 H new ATOM 0 HA ASP A 19 0.295 -0.196 3.093 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -2.110 -1.234 1.522 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -0.658 -2.216 1.547 1.00 0.00 H new ATOM 286 N VAL A 20 0.215 0.750 0.018 1.00 0.00 N ATOM 287 CA VAL A 20 1.086 0.907 -1.192 1.00 0.00 C ATOM 288 C VAL A 20 2.499 1.385 -0.814 1.00 0.00 C ATOM 289 O VAL A 20 3.456 1.127 -1.521 1.00 0.00 O ATOM 290 CB VAL A 20 0.384 1.959 -2.065 1.00 0.00 C ATOM 291 CG1 VAL A 20 0.338 3.305 -1.333 1.00 0.00 C ATOM 292 CG2 VAL A 20 1.158 2.130 -3.373 1.00 0.00 C ATOM 0 H VAL A 20 -0.644 1.299 0.006 1.00 0.00 H new ATOM 0 HA VAL A 20 1.214 -0.044 -1.710 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.633 1.626 -2.273 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.161 4.043 -1.960 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.211 3.192 -0.398 1.00 0.00 H new ATOM 0 HG13 VAL A 20 1.354 3.638 -1.119 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.662 2.876 -3.994 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.174 2.458 -3.154 1.00 0.00 H new ATOM 0 HG23 VAL A 20 1.190 1.179 -3.904 1.00 0.00 H new ATOM 385 N LEU A 26 8.114 -6.433 -0.587 1.00 0.00 N ATOM 386 CA LEU A 26 8.212 -7.827 -1.138 1.00 0.00 C ATOM 387 C LEU A 26 8.151 -8.878 -0.015 1.00 0.00 C ATOM 388 O LEU A 26 8.805 -9.902 -0.080 1.00 0.00 O ATOM 389 CB LEU A 26 9.566 -7.880 -1.860 1.00 0.00 C ATOM 390 CG LEU A 26 9.371 -7.579 -3.349 1.00 0.00 C ATOM 391 CD1 LEU A 26 9.183 -6.073 -3.552 1.00 0.00 C ATOM 392 CD2 LEU A 26 10.605 -8.046 -4.127 1.00 0.00 C ATOM 0 HA LEU A 26 7.382 -8.052 -1.807 1.00 0.00 H new ATOM 0 HB2 LEU A 26 10.252 -7.156 -1.420 1.00 0.00 H new ATOM 0 HB3 LEU A 26 10.017 -8.864 -1.734 1.00 0.00 H new ATOM 0 HG LEU A 26 8.487 -8.105 -3.711 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.045 -5.863 -4.613 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.306 -5.738 -2.998 1.00 0.00 H new ATOM 0 HD13 LEU A 26 10.065 -5.544 -3.190 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.469 -7.833 -5.187 1.00 0.00 H new ATOM 0 HD22 LEU A 26 11.486 -7.519 -3.761 1.00 0.00 H new ATOM 0 HD23 LEU A 26 10.739 -9.119 -3.987 1.00 0.00 H new ATOM 404 N SER A 27 7.365 -8.635 1.010 1.00 0.00 N ATOM 405 CA SER A 27 7.262 -9.626 2.133 1.00 0.00 C ATOM 406 C SER A 27 6.717 -10.973 1.622 1.00 0.00 C ATOM 407 O SER A 27 7.341 -11.997 1.825 1.00 0.00 O ATOM 408 CB SER A 27 6.304 -8.999 3.150 1.00 0.00 C ATOM 409 OG SER A 27 7.059 -8.319 4.145 1.00 0.00 O ATOM 0 H SER A 27 6.793 -7.797 1.118 1.00 0.00 H new ATOM 0 HA SER A 27 8.235 -9.834 2.577 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.628 -8.304 2.651 1.00 0.00 H new ATOM 0 HB3 SER A 27 5.686 -9.771 3.609 1.00 0.00 H new ATOM 0 HG SER A 27 6.450 -7.914 4.798 1.00 0.00 H new ATOM 415 N PRO A 28 5.571 -10.936 0.967 1.00 0.00 N ATOM 416 CA PRO A 28 4.971 -12.185 0.427 1.00 0.00 C ATOM 417 C PRO A 28 5.779 -12.699 -0.772 1.00 0.00 C ATOM 418 O PRO A 28 5.807 -13.884 -1.047 1.00 0.00 O ATOM 419 CB PRO A 28 3.566 -11.759 0.005 1.00 0.00 C ATOM 420 CG PRO A 28 3.666 -10.288 -0.244 1.00 0.00 C ATOM 421 CD PRO A 28 4.740 -9.759 0.670 1.00 0.00 C ATOM 0 HA PRO A 28 4.960 -13.001 1.150 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.245 -12.290 -0.891 1.00 0.00 H new ATOM 0 HB3 PRO A 28 2.836 -11.979 0.784 1.00 0.00 H new ATOM 0 HG2 PRO A 28 3.914 -10.089 -1.287 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.713 -9.797 -0.044 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.321 -8.972 0.189 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.315 -9.331 1.578 1.00 0.00 H new ATOM 429 N ALA A 29 6.443 -11.815 -1.476 1.00 0.00 N ATOM 430 CA ALA A 29 7.264 -12.239 -2.654 1.00 0.00 C ATOM 431 C ALA A 29 8.367 -13.210 -2.209 1.00 0.00 C ATOM 432 O ALA A 29 8.696 -14.145 -2.914 1.00 0.00 O ATOM 433 CB ALA A 29 7.876 -10.949 -3.205 1.00 0.00 C ATOM 0 H ALA A 29 6.452 -10.813 -1.285 1.00 0.00 H new ATOM 0 HA ALA A 29 6.667 -12.756 -3.405 1.00 0.00 H new ATOM 0 HB1 ALA A 29 8.493 -11.181 -4.073 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.080 -10.265 -3.498 1.00 0.00 H new ATOM 0 HB3 ALA A 29 8.492 -10.481 -2.437 1.00 0.00 H new ATOM 439 N ILE A 30 8.931 -13.003 -1.042 1.00 0.00 N ATOM 440 CA ILE A 30 10.002 -13.925 -0.551 1.00 0.00 C ATOM 441 C ILE A 30 9.368 -15.152 0.126 1.00 0.00 C ATOM 442 O ILE A 30 9.914 -16.239 0.091 1.00 0.00 O ATOM 443 CB ILE A 30 10.839 -13.080 0.433 1.00 0.00 C ATOM 444 CG1 ILE A 30 12.329 -13.427 0.276 1.00 0.00 C ATOM 445 CG2 ILE A 30 10.404 -13.329 1.884 1.00 0.00 C ATOM 446 CD1 ILE A 30 12.572 -14.902 0.618 1.00 0.00 C ATOM 0 H ILE A 30 8.696 -12.237 -0.411 1.00 0.00 H new ATOM 0 HA ILE A 30 10.629 -14.316 -1.352 1.00 0.00 H new ATOM 0 HB ILE A 30 10.678 -12.027 0.201 1.00 0.00 H new ATOM 0 HG12 ILE A 30 12.650 -13.226 -0.746 1.00 0.00 H new ATOM 0 HG13 ILE A 30 12.928 -12.792 0.929 1.00 0.00 H new ATOM 0 HG21 ILE A 30 11.010 -12.721 2.555 1.00 0.00 H new ATOM 0 HG22 ILE A 30 9.354 -13.061 2.000 1.00 0.00 H new ATOM 0 HG23 ILE A 30 10.538 -14.383 2.128 1.00 0.00 H new ATOM 0 HD11 ILE A 30 13.631 -15.133 0.502 1.00 0.00 H new ATOM 0 HD12 ILE A 30 12.270 -15.091 1.648 1.00 0.00 H new ATOM 0 HD13 ILE A 30 11.988 -15.532 -0.053 1.00 0.00 H new ATOM 458 N THR A 31 8.214 -14.983 0.725 1.00 0.00 N ATOM 459 CA THR A 31 7.528 -16.135 1.394 1.00 0.00 C ATOM 460 C THR A 31 6.996 -17.108 0.333 1.00 0.00 C ATOM 461 O THR A 31 7.143 -18.310 0.457 1.00 0.00 O ATOM 462 CB THR A 31 6.372 -15.514 2.192 1.00 0.00 C ATOM 463 OG1 THR A 31 6.898 -14.695 3.230 1.00 0.00 O ATOM 464 CG2 THR A 31 5.511 -16.619 2.809 1.00 0.00 C ATOM 0 H THR A 31 7.716 -14.095 0.780 1.00 0.00 H new ATOM 0 HA THR A 31 8.199 -16.699 2.041 1.00 0.00 H new ATOM 0 HB THR A 31 5.759 -14.911 1.521 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.078 -13.798 2.879 1.00 0.00 H new ATOM 0 HG21 THR A 31 4.693 -16.171 3.373 1.00 0.00 H new ATOM 0 HG22 THR A 31 5.104 -17.248 2.017 1.00 0.00 H new ATOM 0 HG23 THR A 31 6.122 -17.227 3.476 1.00 0.00 H new ATOM 472 N LYS A 32 6.394 -16.595 -0.714 1.00 0.00 N ATOM 473 CA LYS A 32 5.864 -17.485 -1.794 1.00 0.00 C ATOM 474 C LYS A 32 6.958 -17.748 -2.841 1.00 0.00 C ATOM 475 O LYS A 32 6.716 -17.716 -4.034 1.00 0.00 O ATOM 476 CB LYS A 32 4.687 -16.719 -2.409 1.00 0.00 C ATOM 477 CG LYS A 32 3.499 -17.670 -2.584 1.00 0.00 C ATOM 478 CD LYS A 32 2.445 -17.016 -3.483 1.00 0.00 C ATOM 479 CE LYS A 32 1.189 -17.893 -3.517 1.00 0.00 C ATOM 480 NZ LYS A 32 0.336 -17.314 -4.594 1.00 0.00 N ATOM 0 H LYS A 32 6.247 -15.597 -0.867 1.00 0.00 H new ATOM 0 HA LYS A 32 5.550 -18.457 -1.414 1.00 0.00 H new ATOM 0 HB2 LYS A 32 4.407 -15.884 -1.767 1.00 0.00 H new ATOM 0 HB3 LYS A 32 4.976 -16.298 -3.372 1.00 0.00 H new ATOM 0 HG2 LYS A 32 3.834 -18.610 -3.024 1.00 0.00 H new ATOM 0 HG3 LYS A 32 3.066 -17.909 -1.613 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.198 -16.022 -3.109 1.00 0.00 H new ATOM 0 HD3 LYS A 32 2.840 -16.888 -4.491 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.440 -18.932 -3.730 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.674 -17.880 -2.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.543 -17.864 -4.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.106 -16.327 -4.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.849 -17.346 -5.498 1.00 0.00 H new ATOM 494 N TYR A 33 8.160 -18.010 -2.392 1.00 0.00 N ATOM 495 CA TYR A 33 9.291 -18.282 -3.328 1.00 0.00 C ATOM 496 C TYR A 33 10.313 -19.197 -2.641 1.00 0.00 C ATOM 497 O TYR A 33 10.673 -20.238 -3.155 1.00 0.00 O ATOM 498 CB TYR A 33 9.901 -16.908 -3.622 1.00 0.00 C ATOM 499 CG TYR A 33 10.765 -16.986 -4.858 1.00 0.00 C ATOM 500 CD1 TYR A 33 12.084 -17.448 -4.764 1.00 0.00 C ATOM 501 CD2 TYR A 33 10.247 -16.595 -6.098 1.00 0.00 C ATOM 502 CE1 TYR A 33 12.883 -17.519 -5.911 1.00 0.00 C ATOM 503 CE2 TYR A 33 11.046 -16.666 -7.244 1.00 0.00 C ATOM 504 CZ TYR A 33 12.364 -17.128 -7.151 1.00 0.00 C ATOM 505 OH TYR A 33 13.152 -17.198 -8.282 1.00 0.00 O ATOM 0 H TYR A 33 8.408 -18.047 -1.403 1.00 0.00 H new ATOM 0 HA TYR A 33 8.973 -18.782 -4.243 1.00 0.00 H new ATOM 0 HB2 TYR A 33 9.110 -16.172 -3.766 1.00 0.00 H new ATOM 0 HB3 TYR A 33 10.496 -16.575 -2.772 1.00 0.00 H new ATOM 0 HD1 TYR A 33 12.484 -17.749 -3.807 1.00 0.00 H new ATOM 0 HD2 TYR A 33 9.230 -16.238 -6.170 1.00 0.00 H new ATOM 0 HE1 TYR A 33 13.900 -17.875 -5.839 1.00 0.00 H new ATOM 0 HE2 TYR A 33 10.646 -16.364 -8.201 1.00 0.00 H new ATOM 0 HH TYR A 33 12.638 -16.891 -9.058 1.00 0.00 H new ATOM 515 N VAL A 34 10.769 -18.813 -1.473 1.00 0.00 N ATOM 516 CA VAL A 34 11.753 -19.656 -0.730 1.00 0.00 C ATOM 517 C VAL A 34 11.012 -20.561 0.265 1.00 0.00 C ATOM 518 O VAL A 34 11.417 -21.681 0.513 1.00 0.00 O ATOM 519 CB VAL A 34 12.664 -18.662 0.004 1.00 0.00 C ATOM 520 CG1 VAL A 34 13.564 -19.411 0.991 1.00 0.00 C ATOM 521 CG2 VAL A 34 13.539 -17.925 -1.015 1.00 0.00 C ATOM 0 H VAL A 34 10.500 -17.949 -1.002 1.00 0.00 H new ATOM 0 HA VAL A 34 12.327 -20.308 -1.388 1.00 0.00 H new ATOM 0 HB VAL A 34 12.047 -17.947 0.548 1.00 0.00 H new ATOM 0 HG11 VAL A 34 14.208 -18.700 1.508 1.00 0.00 H new ATOM 0 HG12 VAL A 34 12.947 -19.938 1.719 1.00 0.00 H new ATOM 0 HG13 VAL A 34 14.179 -20.130 0.449 1.00 0.00 H new ATOM 0 HG21 VAL A 34 14.186 -17.219 -0.495 1.00 0.00 H new ATOM 0 HG22 VAL A 34 14.150 -18.646 -1.558 1.00 0.00 H new ATOM 0 HG23 VAL A 34 12.904 -17.386 -1.717 1.00 0.00 H new