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 Set 1.1: A 14 HIS : no HD1:sc= -2.58! C(o=-2.9!,f=-2.4!) USER MOD Set 1.2: A 15 GLN : amide:sc= -0.333 X(o=-2.9,f=-2.4) USER MOD Single : A 12 HIS : no HD1:sc= -0.0741 X(o=-0.074,f=-0.2) USER MOD Single : A 16 ASN : amide:sc= -0.766 K(o=-0.77,f=-2!) USER MOD Single : A 27 SER OG : rot 180:sc= -0.188 USER MOD Single : A 31 THR OG1 : rot 160:sc= -0.0255 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 -15.838 -0.606 0.191 1.00 0.00 N ATOM 111 CA GLY A 9 -15.537 0.284 -0.970 1.00 0.00 C ATOM 112 C GLY A 9 -14.502 1.329 -0.549 1.00 0.00 C ATOM 113 O GLY A 9 -13.343 1.245 -0.909 1.00 0.00 O ATOM 0 HA2 GLY A 9 -15.158 -0.304 -1.806 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -16.448 0.775 -1.313 1.00 0.00 H new ATOM 117 N LEU A 10 -14.913 2.308 0.217 1.00 0.00 N ATOM 118 CA LEU A 10 -13.952 3.363 0.673 1.00 0.00 C ATOM 119 C LEU A 10 -12.965 2.768 1.687 1.00 0.00 C ATOM 120 O LEU A 10 -11.776 3.018 1.624 1.00 0.00 O ATOM 121 CB LEU A 10 -14.818 4.446 1.334 1.00 0.00 C ATOM 122 CG LEU A 10 -15.061 5.603 0.353 1.00 0.00 C ATOM 123 CD1 LEU A 10 -13.731 6.274 0.001 1.00 0.00 C ATOM 124 CD2 LEU A 10 -15.720 5.072 -0.924 1.00 0.00 C ATOM 0 H LEU A 10 -15.871 2.424 0.547 1.00 0.00 H new ATOM 0 HA LEU A 10 -13.363 3.768 -0.150 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -15.771 4.019 1.647 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -14.325 4.818 2.232 1.00 0.00 H new ATOM 0 HG LEU A 10 -15.720 6.333 0.822 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -13.910 7.094 -0.695 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -13.268 6.663 0.908 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -13.066 5.544 -0.461 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -15.890 5.897 -1.616 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -15.067 4.335 -1.391 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -16.673 4.605 -0.675 1.00 0.00 H new ATOM 136 N LEU A 11 -13.455 1.979 2.616 1.00 0.00 N ATOM 137 CA LEU A 11 -12.558 1.353 3.639 1.00 0.00 C ATOM 138 C LEU A 11 -11.478 0.503 2.955 1.00 0.00 C ATOM 139 O LEU A 11 -10.311 0.584 3.293 1.00 0.00 O ATOM 140 CB LEU A 11 -13.479 0.470 4.489 1.00 0.00 C ATOM 141 CG LEU A 11 -12.729 -0.012 5.735 1.00 0.00 C ATOM 142 CD1 LEU A 11 -13.659 0.049 6.950 1.00 0.00 C ATOM 143 CD2 LEU A 11 -12.262 -1.455 5.526 1.00 0.00 C ATOM 0 H LEU A 11 -14.443 1.741 2.709 1.00 0.00 H new ATOM 0 HA LEU A 11 -12.038 2.099 4.241 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -14.367 1.030 4.782 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -13.820 -0.385 3.905 1.00 0.00 H new ATOM 0 HG LEU A 11 -11.865 0.630 5.906 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -13.124 -0.294 7.835 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -13.992 1.076 7.102 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -14.524 -0.591 6.778 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -11.729 -1.797 6.413 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -13.127 -2.096 5.353 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -11.598 -1.501 4.663 1.00 0.00 H new ATOM 155 N HIS A 12 -11.859 -0.307 1.993 1.00 0.00 N ATOM 156 CA HIS A 12 -10.856 -1.159 1.282 1.00 0.00 C ATOM 157 C HIS A 12 -9.864 -0.278 0.511 1.00 0.00 C ATOM 158 O HIS A 12 -8.677 -0.538 0.495 1.00 0.00 O ATOM 159 CB HIS A 12 -11.673 -2.029 0.321 1.00 0.00 C ATOM 160 CG HIS A 12 -10.847 -3.210 -0.114 1.00 0.00 C ATOM 161 ND1 HIS A 12 -10.264 -4.081 0.794 1.00 0.00 N ATOM 162 CD2 HIS A 12 -10.496 -3.676 -1.357 1.00 0.00 C ATOM 163 CE1 HIS A 12 -9.600 -5.015 0.091 1.00 0.00 C ATOM 164 NE2 HIS A 12 -9.709 -4.815 -1.225 1.00 0.00 N ATOM 0 H HIS A 12 -12.821 -0.413 1.671 1.00 0.00 H new ATOM 0 HA HIS A 12 -10.269 -1.766 1.971 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -12.586 -2.370 0.809 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -11.976 -1.444 -0.547 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -10.787 -3.226 -2.295 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -9.046 -5.828 0.536 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -9.302 -5.377 -1.973 1.00 0.00 H new ATOM 172 N LEU A 13 -10.345 0.771 -0.119 1.00 0.00 N ATOM 173 CA LEU A 13 -9.432 1.680 -0.879 1.00 0.00 C ATOM 174 C LEU A 13 -8.386 2.288 0.066 1.00 0.00 C ATOM 175 O LEU A 13 -7.227 2.407 -0.276 1.00 0.00 O ATOM 176 CB LEU A 13 -10.338 2.774 -1.455 1.00 0.00 C ATOM 177 CG LEU A 13 -9.698 3.361 -2.716 1.00 0.00 C ATOM 178 CD1 LEU A 13 -10.107 2.530 -3.934 1.00 0.00 C ATOM 179 CD2 LEU A 13 -10.169 4.805 -2.903 1.00 0.00 C ATOM 0 H LEU A 13 -11.330 1.034 -0.138 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.887 1.154 -1.663 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.319 2.361 -1.691 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -10.493 3.559 -0.715 1.00 0.00 H new ATOM 0 HG LEU A 13 -8.613 3.342 -2.613 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.650 2.949 -4.831 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -9.770 1.502 -3.803 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -11.192 2.546 -4.038 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.713 5.223 -3.801 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -11.254 4.824 -3.004 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.875 5.398 -2.037 1.00 0.00 H new ATOM 191 N HIS A 14 -8.790 2.667 1.256 1.00 0.00 N ATOM 192 CA HIS A 14 -7.824 3.260 2.232 1.00 0.00 C ATOM 193 C HIS A 14 -6.710 2.249 2.540 1.00 0.00 C ATOM 194 O HIS A 14 -5.547 2.516 2.318 1.00 0.00 O ATOM 195 CB HIS A 14 -8.663 3.561 3.483 1.00 0.00 C ATOM 196 CG HIS A 14 -7.762 3.897 4.644 1.00 0.00 C ATOM 197 ND1 HIS A 14 -7.675 3.090 5.768 1.00 0.00 N ATOM 198 CD2 HIS A 14 -6.913 4.952 4.873 1.00 0.00 C ATOM 199 CE1 HIS A 14 -6.802 3.668 6.614 1.00 0.00 C ATOM 200 NE2 HIS A 14 -6.309 4.804 6.117 1.00 0.00 N ATOM 0 H HIS A 14 -9.750 2.590 1.593 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.336 4.158 1.853 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.339 4.393 3.285 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.282 2.699 3.731 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -6.741 5.772 4.191 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -6.533 3.262 7.578 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -5.634 5.430 6.556 1.00 0.00 H new ATOM 208 N GLN A 15 -7.062 1.090 3.037 1.00 0.00 N ATOM 209 CA GLN A 15 -6.025 0.055 3.352 1.00 0.00 C ATOM 210 C GLN A 15 -5.245 -0.337 2.084 1.00 0.00 C ATOM 211 O GLN A 15 -4.113 -0.768 2.159 1.00 0.00 O ATOM 212 CB GLN A 15 -6.808 -1.146 3.898 1.00 0.00 C ATOM 213 CG GLN A 15 -6.281 -1.517 5.289 1.00 0.00 C ATOM 214 CD GLN A 15 -6.633 -0.411 6.291 1.00 0.00 C ATOM 215 OE1 GLN A 15 -7.727 -0.377 6.819 1.00 0.00 O ATOM 216 NE2 GLN A 15 -5.744 0.500 6.578 1.00 0.00 N ATOM 0 H GLN A 15 -8.023 0.814 3.239 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.290 0.422 4.068 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.870 -0.906 3.953 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.708 -1.995 3.222 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.715 -2.464 5.611 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.201 -1.657 5.253 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.825 0.473 6.136 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.968 1.239 7.245 1.00 0.00 H new ATOM 225 N ASN A 16 -5.845 -0.192 0.926 1.00 0.00 N ATOM 226 CA ASN A 16 -5.146 -0.556 -0.345 1.00 0.00 C ATOM 227 C ASN A 16 -4.183 0.564 -0.772 1.00 0.00 C ATOM 228 O ASN A 16 -3.049 0.310 -1.132 1.00 0.00 O ATOM 229 CB ASN A 16 -6.274 -0.730 -1.373 1.00 0.00 C ATOM 230 CG ASN A 16 -5.695 -0.792 -2.790 1.00 0.00 C ATOM 231 OD1 ASN A 16 -6.111 -0.052 -3.659 1.00 0.00 O ATOM 232 ND2 ASN A 16 -4.753 -1.651 -3.065 1.00 0.00 N ATOM 0 H ASN A 16 -6.793 0.165 0.808 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.542 -1.457 -0.243 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.832 -1.642 -1.160 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.977 0.099 -1.296 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.367 -1.700 -4.008 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.402 -2.273 -2.337 1.00 0.00 H new ATOM 239 N ILE A 17 -4.627 1.796 -0.741 1.00 0.00 N ATOM 240 CA ILE A 17 -3.739 2.931 -1.149 1.00 0.00 C ATOM 241 C ILE A 17 -2.731 3.250 -0.034 1.00 0.00 C ATOM 242 O ILE A 17 -1.609 3.636 -0.300 1.00 0.00 O ATOM 243 CB ILE A 17 -4.695 4.113 -1.407 1.00 0.00 C ATOM 244 CG1 ILE A 17 -5.084 4.139 -2.891 1.00 0.00 C ATOM 245 CG2 ILE A 17 -4.017 5.440 -1.049 1.00 0.00 C ATOM 246 CD1 ILE A 17 -6.103 3.035 -3.186 1.00 0.00 C ATOM 0 H ILE A 17 -5.567 2.066 -0.451 1.00 0.00 H new ATOM 0 HA ILE A 17 -3.146 2.701 -2.034 1.00 0.00 H new ATOM 0 HB ILE A 17 -5.582 3.986 -0.786 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -5.505 5.111 -3.148 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -4.197 4.002 -3.510 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.706 6.263 -1.237 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.739 5.434 0.005 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -3.123 5.568 -1.660 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -6.373 3.062 -4.242 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.668 2.065 -2.947 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -6.995 3.192 -2.579 1.00 0.00 H new ATOM 258 N VAL A 18 -3.115 3.089 1.208 1.00 0.00 N ATOM 259 CA VAL A 18 -2.170 3.382 2.334 1.00 0.00 C ATOM 260 C VAL A 18 -1.057 2.324 2.387 1.00 0.00 C ATOM 261 O VAL A 18 0.050 2.601 2.805 1.00 0.00 O ATOM 262 CB VAL A 18 -3.031 3.348 3.605 1.00 0.00 C ATOM 263 CG1 VAL A 18 -2.137 3.355 4.848 1.00 0.00 C ATOM 264 CG2 VAL A 18 -3.937 4.581 3.638 1.00 0.00 C ATOM 0 H VAL A 18 -4.040 2.768 1.492 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.674 4.345 2.216 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.634 2.440 3.599 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.758 3.331 5.743 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.487 2.480 4.834 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.528 4.259 4.853 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.549 4.559 4.540 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.325 5.483 3.637 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.584 4.581 2.760 1.00 0.00 H new ATOM 274 N ASP A 19 -1.345 1.120 1.961 1.00 0.00 N ATOM 275 CA ASP A 19 -0.305 0.042 1.980 1.00 0.00 C ATOM 276 C ASP A 19 0.520 0.040 0.678 1.00 0.00 C ATOM 277 O ASP A 19 1.376 -0.801 0.488 1.00 0.00 O ATOM 278 CB ASP A 19 -1.088 -1.268 2.123 1.00 0.00 C ATOM 279 CG ASP A 19 -1.194 -1.644 3.604 1.00 0.00 C ATOM 280 OD1 ASP A 19 -1.904 -0.956 4.320 1.00 0.00 O ATOM 281 OD2 ASP A 19 -0.565 -2.614 3.995 1.00 0.00 O ATOM 0 H ASP A 19 -2.256 0.835 1.600 1.00 0.00 H new ATOM 0 HA ASP A 19 0.407 0.187 2.792 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -2.084 -1.157 1.693 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -0.589 -2.064 1.570 1.00 0.00 H new ATOM 286 N VAL A 20 0.278 0.970 -0.215 1.00 0.00 N ATOM 287 CA VAL A 20 1.062 1.009 -1.488 1.00 0.00 C ATOM 288 C VAL A 20 1.953 2.264 -1.541 1.00 0.00 C ATOM 289 O VAL A 20 2.844 2.366 -2.362 1.00 0.00 O ATOM 290 CB VAL A 20 0.006 1.025 -2.605 1.00 0.00 C ATOM 291 CG1 VAL A 20 -0.416 2.465 -2.915 1.00 0.00 C ATOM 292 CG2 VAL A 20 0.588 0.383 -3.868 1.00 0.00 C ATOM 0 H VAL A 20 -0.426 1.701 -0.117 1.00 0.00 H new ATOM 0 HA VAL A 20 1.736 0.158 -1.584 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.867 0.462 -2.274 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.164 2.462 -3.708 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.838 2.921 -2.019 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.453 3.037 -3.239 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.161 0.394 -4.660 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.465 0.944 -4.190 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.874 -0.647 -3.654 1.00 0.00 H new ATOM 385 N LEU A 26 10.054 5.004 1.657 1.00 0.00 N ATOM 386 CA LEU A 26 11.267 4.553 2.408 1.00 0.00 C ATOM 387 C LEU A 26 12.156 3.661 1.525 1.00 0.00 C ATOM 388 O LEU A 26 12.899 2.834 2.020 1.00 0.00 O ATOM 389 CB LEU A 26 10.717 3.758 3.598 1.00 0.00 C ATOM 390 CG LEU A 26 11.339 4.280 4.896 1.00 0.00 C ATOM 391 CD1 LEU A 26 10.399 3.985 6.066 1.00 0.00 C ATOM 392 CD2 LEU A 26 12.684 3.587 5.134 1.00 0.00 C ATOM 0 HA LEU A 26 11.889 5.391 2.723 1.00 0.00 H new ATOM 0 HB2 LEU A 26 9.632 3.851 3.640 1.00 0.00 H new ATOM 0 HB3 LEU A 26 10.942 2.698 3.476 1.00 0.00 H new ATOM 0 HG LEU A 26 11.495 5.356 4.817 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.841 4.356 6.991 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.442 4.479 5.897 1.00 0.00 H new ATOM 0 HD13 LEU A 26 10.243 2.909 6.145 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.126 3.959 6.058 1.00 0.00 H new ATOM 0 HD22 LEU A 26 12.530 2.511 5.213 1.00 0.00 H new ATOM 0 HD23 LEU A 26 13.354 3.797 4.301 1.00 0.00 H new ATOM 404 N SER A 27 12.088 3.822 0.223 1.00 0.00 N ATOM 405 CA SER A 27 12.933 2.985 -0.690 1.00 0.00 C ATOM 406 C SER A 27 14.333 3.606 -0.837 1.00 0.00 C ATOM 407 O SER A 27 15.319 2.956 -0.551 1.00 0.00 O ATOM 408 CB SER A 27 12.204 2.944 -2.046 1.00 0.00 C ATOM 409 OG SER A 27 11.006 3.713 -1.988 1.00 0.00 O ATOM 0 H SER A 27 11.484 4.497 -0.246 1.00 0.00 H new ATOM 0 HA SER A 27 13.070 1.978 -0.295 1.00 0.00 H new ATOM 0 HB2 SER A 27 12.856 3.332 -2.829 1.00 0.00 H new ATOM 0 HB3 SER A 27 11.970 1.913 -2.309 1.00 0.00 H new ATOM 0 HG SER A 27 10.554 3.680 -2.857 1.00 0.00 H new ATOM 415 N PRO A 28 14.386 4.854 -1.265 1.00 0.00 N ATOM 416 CA PRO A 28 15.693 5.539 -1.419 1.00 0.00 C ATOM 417 C PRO A 28 16.231 5.992 -0.051 1.00 0.00 C ATOM 418 O PRO A 28 17.376 6.384 0.072 1.00 0.00 O ATOM 419 CB PRO A 28 15.370 6.742 -2.300 1.00 0.00 C ATOM 420 CG PRO A 28 13.915 7.018 -2.077 1.00 0.00 C ATOM 421 CD PRO A 28 13.264 5.727 -1.645 1.00 0.00 C ATOM 0 HA PRO A 28 16.461 4.896 -1.849 1.00 0.00 H new ATOM 0 HB2 PRO A 28 15.980 7.604 -2.028 1.00 0.00 H new ATOM 0 HB3 PRO A 28 15.573 6.527 -3.349 1.00 0.00 H new ATOM 0 HG2 PRO A 28 13.784 7.786 -1.315 1.00 0.00 H new ATOM 0 HG3 PRO A 28 13.452 7.393 -2.990 1.00 0.00 H new ATOM 0 HD2 PRO A 28 12.585 5.886 -0.808 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.677 5.289 -2.453 1.00 0.00 H new ATOM 429 N ALA A 29 15.415 5.940 0.975 1.00 0.00 N ATOM 430 CA ALA A 29 15.874 6.364 2.333 1.00 0.00 C ATOM 431 C ALA A 29 16.627 5.220 3.022 1.00 0.00 C ATOM 432 O ALA A 29 17.661 5.430 3.626 1.00 0.00 O ATOM 433 CB ALA A 29 14.594 6.701 3.102 1.00 0.00 C ATOM 0 H ALA A 29 14.447 5.621 0.928 1.00 0.00 H new ATOM 0 HA ALA A 29 16.557 7.212 2.288 1.00 0.00 H new ATOM 0 HB1 ALA A 29 14.850 7.022 4.112 1.00 0.00 H new ATOM 0 HB2 ALA A 29 14.063 7.503 2.590 1.00 0.00 H new ATOM 0 HB3 ALA A 29 13.957 5.818 3.152 1.00 0.00 H new ATOM 439 N ILE A 30 16.116 4.013 2.935 1.00 0.00 N ATOM 440 CA ILE A 30 16.804 2.852 3.587 1.00 0.00 C ATOM 441 C ILE A 30 18.170 2.594 2.933 1.00 0.00 C ATOM 442 O ILE A 30 19.099 2.145 3.578 1.00 0.00 O ATOM 443 CB ILE A 30 15.854 1.657 3.396 1.00 0.00 C ATOM 444 CG1 ILE A 30 16.291 0.505 4.307 1.00 0.00 C ATOM 445 CG2 ILE A 30 15.874 1.184 1.939 1.00 0.00 C ATOM 446 CD1 ILE A 30 15.703 0.705 5.706 1.00 0.00 C ATOM 0 H ILE A 30 15.254 3.782 2.441 1.00 0.00 H new ATOM 0 HA ILE A 30 17.005 3.034 4.643 1.00 0.00 H new ATOM 0 HB ILE A 30 14.842 1.971 3.653 1.00 0.00 H new ATOM 0 HG12 ILE A 30 15.956 -0.446 3.893 1.00 0.00 H new ATOM 0 HG13 ILE A 30 17.379 0.464 4.361 1.00 0.00 H new ATOM 0 HG21 ILE A 30 15.197 0.338 1.822 1.00 0.00 H new ATOM 0 HG22 ILE A 30 15.555 1.998 1.288 1.00 0.00 H new ATOM 0 HG23 ILE A 30 16.885 0.879 1.669 1.00 0.00 H new ATOM 0 HD11 ILE A 30 16.015 -0.115 6.352 1.00 0.00 H new ATOM 0 HD12 ILE A 30 16.060 1.648 6.119 1.00 0.00 H new ATOM 0 HD13 ILE A 30 14.615 0.725 5.644 1.00 0.00 H new ATOM 458 N THR A 31 18.301 2.890 1.664 1.00 0.00 N ATOM 459 CA THR A 31 19.609 2.678 0.966 1.00 0.00 C ATOM 460 C THR A 31 20.633 3.726 1.427 1.00 0.00 C ATOM 461 O THR A 31 21.825 3.494 1.382 1.00 0.00 O ATOM 462 CB THR A 31 19.312 2.836 -0.533 1.00 0.00 C ATOM 463 OG1 THR A 31 18.475 3.966 -0.742 1.00 0.00 O ATOM 464 CG2 THR A 31 18.612 1.579 -1.054 1.00 0.00 C ATOM 0 H THR A 31 17.557 3.270 1.079 1.00 0.00 H new ATOM 0 HA THR A 31 20.032 1.698 1.188 1.00 0.00 H new ATOM 0 HB THR A 31 20.250 2.978 -1.070 1.00 0.00 H new ATOM 0 HG1 THR A 31 18.545 4.257 -1.675 1.00 0.00 H new ATOM 0 HG21 THR A 31 18.402 1.694 -2.118 1.00 0.00 H new ATOM 0 HG22 THR A 31 19.257 0.714 -0.903 1.00 0.00 H new ATOM 0 HG23 THR A 31 17.677 1.433 -0.514 1.00 0.00 H new ATOM 472 N LYS A 32 20.176 4.872 1.875 1.00 0.00 N ATOM 473 CA LYS A 32 21.120 5.932 2.347 1.00 0.00 C ATOM 474 C LYS A 32 21.228 5.918 3.884 1.00 0.00 C ATOM 475 O LYS A 32 21.695 6.868 4.483 1.00 0.00 O ATOM 476 CB LYS A 32 20.501 7.247 1.862 1.00 0.00 C ATOM 477 CG LYS A 32 21.610 8.243 1.516 1.00 0.00 C ATOM 478 CD LYS A 32 21.000 9.460 0.810 1.00 0.00 C ATOM 479 CE LYS A 32 21.625 10.747 1.362 1.00 0.00 C ATOM 480 NZ LYS A 32 20.876 11.043 2.619 1.00 0.00 N ATOM 0 H LYS A 32 19.188 5.118 1.934 1.00 0.00 H new ATOM 0 HA LYS A 32 22.130 5.785 1.965 1.00 0.00 H new ATOM 0 HB2 LYS A 32 19.876 7.065 0.987 1.00 0.00 H new ATOM 0 HB3 LYS A 32 19.854 7.662 2.635 1.00 0.00 H new ATOM 0 HG2 LYS A 32 22.128 8.556 2.422 1.00 0.00 H new ATOM 0 HG3 LYS A 32 22.351 7.769 0.873 1.00 0.00 H new ATOM 0 HD2 LYS A 32 21.172 9.393 -0.264 1.00 0.00 H new ATOM 0 HD3 LYS A 32 19.920 9.476 0.960 1.00 0.00 H new ATOM 0 HE2 LYS A 32 22.688 10.614 1.560 1.00 0.00 H new ATOM 0 HE3 LYS A 32 21.534 11.566 0.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 21.251 11.912 3.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 19.868 11.173 2.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 20.986 10.251 3.284 1.00 0.00 H new ATOM 494 N TYR A 33 20.799 4.855 4.523 1.00 0.00 N ATOM 495 CA TYR A 33 20.874 4.788 6.016 1.00 0.00 C ATOM 496 C TYR A 33 21.928 3.763 6.461 1.00 0.00 C ATOM 497 O TYR A 33 22.631 3.973 7.432 1.00 0.00 O ATOM 498 CB TYR A 33 19.475 4.349 6.462 1.00 0.00 C ATOM 499 CG TYR A 33 18.813 5.466 7.233 1.00 0.00 C ATOM 500 CD1 TYR A 33 18.350 6.605 6.561 1.00 0.00 C ATOM 501 CD2 TYR A 33 18.660 5.364 8.622 1.00 0.00 C ATOM 502 CE1 TYR A 33 17.735 7.639 7.276 1.00 0.00 C ATOM 503 CE2 TYR A 33 18.046 6.399 9.336 1.00 0.00 C ATOM 504 CZ TYR A 33 17.584 7.536 8.664 1.00 0.00 C ATOM 505 OH TYR A 33 16.977 8.556 9.369 1.00 0.00 O ATOM 0 H TYR A 33 20.400 4.031 4.074 1.00 0.00 H new ATOM 0 HA TYR A 33 21.165 5.743 6.454 1.00 0.00 H new ATOM 0 HB2 TYR A 33 18.871 4.086 5.593 1.00 0.00 H new ATOM 0 HB3 TYR A 33 19.544 3.456 7.084 1.00 0.00 H new ATOM 0 HD1 TYR A 33 18.468 6.685 5.490 1.00 0.00 H new ATOM 0 HD2 TYR A 33 19.016 4.487 9.142 1.00 0.00 H new ATOM 0 HE1 TYR A 33 17.377 8.516 6.757 1.00 0.00 H new ATOM 0 HE2 TYR A 33 17.929 6.320 10.407 1.00 0.00 H new ATOM 0 HH TYR A 33 16.951 8.325 10.321 1.00 0.00 H new ATOM 515 N VAL A 34 22.038 2.659 5.764 1.00 0.00 N ATOM 516 CA VAL A 34 23.045 1.619 6.150 1.00 0.00 C ATOM 517 C VAL A 34 24.443 2.029 5.667 1.00 0.00 C ATOM 518 O VAL A 34 25.405 1.939 6.405 1.00 0.00 O ATOM 519 CB VAL A 34 22.587 0.330 5.452 1.00 0.00 C ATOM 520 CG1 VAL A 34 23.524 -0.823 5.826 1.00 0.00 C ATOM 521 CG2 VAL A 34 21.162 -0.019 5.895 1.00 0.00 C ATOM 0 H VAL A 34 21.475 2.432 4.944 1.00 0.00 H new ATOM 0 HA VAL A 34 23.108 1.491 7.231 1.00 0.00 H new ATOM 0 HB VAL A 34 22.609 0.484 4.373 1.00 0.00 H new ATOM 0 HG11 VAL A 34 23.195 -1.735 5.328 1.00 0.00 H new ATOM 0 HG12 VAL A 34 24.539 -0.584 5.510 1.00 0.00 H new ATOM 0 HG13 VAL A 34 23.505 -0.972 6.906 1.00 0.00 H new ATOM 0 HG21 VAL A 34 20.840 -0.934 5.398 1.00 0.00 H new ATOM 0 HG22 VAL A 34 21.143 -0.167 6.975 1.00 0.00 H new ATOM 0 HG23 VAL A 34 20.488 0.795 5.628 1.00 0.00 H new