USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=4 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 HE2:sc= -2.1! C(o=-2.3!,f=-3.3!) USER MOD Set 1.2: A 15 GLN : amide:sc= -0.206 X(o=-2.3,f=-2.1) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=-0.0051) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 SER OG : rot 50:sc= 0.754 USER MOD Single : A 31 THR OG1 : rot 85:sc= 0.126 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 -15.675 -1.367 0.889 1.00 0.00 N ATOM 111 CA GLY A 9 -15.529 -0.595 -0.383 1.00 0.00 C ATOM 112 C GLY A 9 -14.627 0.617 -0.139 1.00 0.00 C ATOM 113 O GLY A 9 -13.457 0.608 -0.476 1.00 0.00 O ATOM 0 HA2 GLY A 9 -15.102 -1.230 -1.160 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -16.507 -0.269 -0.738 1.00 0.00 H new ATOM 117 N LEU A 10 -15.161 1.657 0.456 1.00 0.00 N ATOM 118 CA LEU A 10 -14.335 2.875 0.738 1.00 0.00 C ATOM 119 C LEU A 10 -13.170 2.516 1.670 1.00 0.00 C ATOM 120 O LEU A 10 -12.055 2.960 1.476 1.00 0.00 O ATOM 121 CB LEU A 10 -15.291 3.864 1.422 1.00 0.00 C ATOM 122 CG LEU A 10 -15.081 5.280 0.865 1.00 0.00 C ATOM 123 CD1 LEU A 10 -13.658 5.753 1.172 1.00 0.00 C ATOM 124 CD2 LEU A 10 -15.303 5.279 -0.651 1.00 0.00 C ATOM 0 H LEU A 10 -16.133 1.715 0.759 1.00 0.00 H new ATOM 0 HA LEU A 10 -13.901 3.297 -0.168 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -16.323 3.552 1.262 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -15.120 3.860 2.499 1.00 0.00 H new ATOM 0 HG LEU A 10 -15.795 5.956 1.335 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -13.515 6.758 0.775 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -13.503 5.764 2.251 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -12.941 5.074 0.709 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -15.153 6.286 -1.041 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -14.594 4.598 -1.122 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -16.320 4.953 -0.870 1.00 0.00 H new ATOM 136 N LEU A 11 -13.422 1.703 2.671 1.00 0.00 N ATOM 137 CA LEU A 11 -12.329 1.298 3.613 1.00 0.00 C ATOM 138 C LEU A 11 -11.205 0.596 2.835 1.00 0.00 C ATOM 139 O LEU A 11 -10.036 0.839 3.067 1.00 0.00 O ATOM 140 CB LEU A 11 -12.992 0.329 4.606 1.00 0.00 C ATOM 141 CG LEU A 11 -12.379 0.494 6.005 1.00 0.00 C ATOM 142 CD1 LEU A 11 -10.899 0.105 5.977 1.00 0.00 C ATOM 143 CD2 LEU A 11 -12.515 1.950 6.465 1.00 0.00 C ATOM 0 H LEU A 11 -14.338 1.303 2.876 1.00 0.00 H new ATOM 0 HA LEU A 11 -11.881 2.151 4.124 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -14.065 0.518 4.647 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -12.862 -0.698 4.264 1.00 0.00 H new ATOM 0 HG LEU A 11 -12.909 -0.157 6.701 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -10.472 0.225 6.973 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -10.802 -0.934 5.663 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -10.367 0.747 5.275 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -12.078 2.060 7.458 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -11.994 2.603 5.765 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -13.570 2.224 6.500 1.00 0.00 H new ATOM 155 N HIS A 12 -11.558 -0.261 1.905 1.00 0.00 N ATOM 156 CA HIS A 12 -10.519 -0.971 1.094 1.00 0.00 C ATOM 157 C HIS A 12 -9.750 0.040 0.233 1.00 0.00 C ATOM 158 O HIS A 12 -8.551 -0.074 0.055 1.00 0.00 O ATOM 159 CB HIS A 12 -11.295 -1.953 0.211 1.00 0.00 C ATOM 160 CG HIS A 12 -10.476 -3.196 -0.004 1.00 0.00 C ATOM 161 ND1 HIS A 12 -9.274 -3.179 -0.693 1.00 0.00 N ATOM 162 CD2 HIS A 12 -10.671 -4.500 0.376 1.00 0.00 C ATOM 163 CE1 HIS A 12 -8.796 -4.436 -0.707 1.00 0.00 C ATOM 164 NE2 HIS A 12 -9.609 -5.282 -0.070 1.00 0.00 N ATOM 0 H HIS A 12 -12.522 -0.499 1.673 1.00 0.00 H new ATOM 0 HA HIS A 12 -9.787 -1.485 1.717 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -12.245 -2.208 0.681 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -11.529 -1.489 -0.747 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -11.520 -4.864 0.936 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -7.868 -4.726 -1.176 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -9.480 -6.285 0.062 1.00 0.00 H new ATOM 172 N LEU A 13 -10.428 1.037 -0.286 1.00 0.00 N ATOM 173 CA LEU A 13 -9.736 2.072 -1.118 1.00 0.00 C ATOM 174 C LEU A 13 -8.684 2.794 -0.263 1.00 0.00 C ATOM 175 O LEU A 13 -7.572 3.032 -0.700 1.00 0.00 O ATOM 176 CB LEU A 13 -10.843 3.042 -1.557 1.00 0.00 C ATOM 177 CG LEU A 13 -10.570 3.552 -2.980 1.00 0.00 C ATOM 178 CD1 LEU A 13 -9.225 4.283 -3.029 1.00 0.00 C ATOM 179 CD2 LEU A 13 -10.544 2.371 -3.957 1.00 0.00 C ATOM 0 H LEU A 13 -11.431 1.178 -0.169 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.218 1.645 -1.977 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.810 2.541 -1.522 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -10.895 3.883 -0.865 1.00 0.00 H new ATOM 0 HG LEU A 13 -11.363 4.243 -3.264 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.042 4.640 -4.042 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -9.246 5.130 -2.344 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -8.428 3.599 -2.736 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -10.350 2.737 -4.965 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.757 1.675 -3.666 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -11.506 1.860 -3.935 1.00 0.00 H new ATOM 191 N HIS A 14 -9.028 3.122 0.962 1.00 0.00 N ATOM 192 CA HIS A 14 -8.056 3.807 1.869 1.00 0.00 C ATOM 193 C HIS A 14 -6.909 2.845 2.207 1.00 0.00 C ATOM 194 O HIS A 14 -5.748 3.195 2.110 1.00 0.00 O ATOM 195 CB HIS A 14 -8.865 4.166 3.128 1.00 0.00 C ATOM 196 CG HIS A 14 -7.938 4.434 4.288 1.00 0.00 C ATOM 197 ND1 HIS A 14 -8.143 3.879 5.542 1.00 0.00 N ATOM 198 CD2 HIS A 14 -6.797 5.191 4.397 1.00 0.00 C ATOM 199 CE1 HIS A 14 -7.149 4.307 6.342 1.00 0.00 C ATOM 200 NE2 HIS A 14 -6.303 5.109 5.694 1.00 0.00 N ATOM 0 H HIS A 14 -9.945 2.943 1.372 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.610 4.694 1.419 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.480 5.045 2.935 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.544 3.350 3.377 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -8.908 3.259 5.809 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -6.351 5.763 3.597 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -7.049 4.034 7.382 1.00 0.00 H new ATOM 208 N GLN A 15 -7.231 1.631 2.589 1.00 0.00 N ATOM 209 CA GLN A 15 -6.165 0.636 2.921 1.00 0.00 C ATOM 210 C GLN A 15 -5.272 0.397 1.698 1.00 0.00 C ATOM 211 O GLN A 15 -4.082 0.189 1.821 1.00 0.00 O ATOM 212 CB GLN A 15 -6.909 -0.650 3.303 1.00 0.00 C ATOM 213 CG GLN A 15 -7.640 -0.459 4.639 1.00 0.00 C ATOM 214 CD GLN A 15 -6.642 -0.052 5.727 1.00 0.00 C ATOM 215 OE1 GLN A 15 -6.750 1.017 6.294 1.00 0.00 O ATOM 216 NE2 GLN A 15 -5.668 -0.862 6.045 1.00 0.00 N ATOM 0 H GLN A 15 -8.187 1.288 2.685 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.520 0.981 3.729 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.624 -0.911 2.523 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.204 -1.478 3.380 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -8.410 0.305 4.536 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -8.144 -1.383 4.923 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.576 -1.760 5.570 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.000 -0.597 6.768 1.00 0.00 H new ATOM 225 N ASN A 16 -5.841 0.438 0.516 1.00 0.00 N ATOM 226 CA ASN A 16 -5.030 0.227 -0.722 1.00 0.00 C ATOM 227 C ASN A 16 -3.962 1.322 -0.847 1.00 0.00 C ATOM 228 O ASN A 16 -2.800 1.039 -1.042 1.00 0.00 O ATOM 229 CB ASN A 16 -6.031 0.319 -1.878 1.00 0.00 C ATOM 230 CG ASN A 16 -5.342 -0.074 -3.186 1.00 0.00 C ATOM 231 OD1 ASN A 16 -5.261 -1.241 -3.512 1.00 0.00 O ATOM 232 ND2 ASN A 16 -4.838 0.854 -3.954 1.00 0.00 N ATOM 0 H ASN A 16 -6.834 0.609 0.357 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.507 -0.729 -0.714 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.880 -0.339 -1.691 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.424 1.333 -1.952 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.377 0.598 -4.827 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.906 1.834 -3.681 1.00 0.00 H new ATOM 239 N ILE A 17 -4.347 2.567 -0.728 1.00 0.00 N ATOM 240 CA ILE A 17 -3.348 3.679 -0.836 1.00 0.00 C ATOM 241 C ILE A 17 -2.429 3.711 0.401 1.00 0.00 C ATOM 242 O ILE A 17 -1.360 4.288 0.364 1.00 0.00 O ATOM 243 CB ILE A 17 -4.185 4.963 -0.926 1.00 0.00 C ATOM 244 CG1 ILE A 17 -4.936 4.991 -2.264 1.00 0.00 C ATOM 245 CG2 ILE A 17 -3.270 6.189 -0.838 1.00 0.00 C ATOM 246 CD1 ILE A 17 -6.158 5.904 -2.149 1.00 0.00 C ATOM 0 H ILE A 17 -5.308 2.864 -0.561 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.696 3.557 -1.701 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.897 4.983 -0.101 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -4.276 5.348 -3.055 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -5.247 3.983 -2.539 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -3.870 7.096 -0.903 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -2.734 6.175 0.111 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -2.554 6.168 -1.660 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -6.689 5.922 -3.100 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -6.821 5.528 -1.370 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -5.835 6.914 -1.894 1.00 0.00 H new ATOM 258 N VAL A 18 -2.838 3.105 1.490 1.00 0.00 N ATOM 259 CA VAL A 18 -1.990 3.112 2.724 1.00 0.00 C ATOM 260 C VAL A 18 -1.164 1.816 2.841 1.00 0.00 C ATOM 261 O VAL A 18 -0.294 1.707 3.685 1.00 0.00 O ATOM 262 CB VAL A 18 -2.994 3.240 3.878 1.00 0.00 C ATOM 263 CG1 VAL A 18 -2.307 2.967 5.220 1.00 0.00 C ATOM 264 CG2 VAL A 18 -3.569 4.659 3.892 1.00 0.00 C ATOM 0 H VAL A 18 -3.723 2.606 1.578 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.262 3.923 2.720 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.791 2.511 3.732 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.034 3.062 6.027 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.896 1.958 5.219 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.502 3.687 5.370 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.283 4.754 4.710 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.761 5.378 4.030 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.073 4.857 2.946 1.00 0.00 H new ATOM 274 N ASP A 19 -1.419 0.842 2.004 1.00 0.00 N ATOM 275 CA ASP A 19 -0.635 -0.432 2.075 1.00 0.00 C ATOM 276 C ASP A 19 0.044 -0.733 0.730 1.00 0.00 C ATOM 277 O ASP A 19 0.298 -1.875 0.399 1.00 0.00 O ATOM 278 CB ASP A 19 -1.661 -1.516 2.420 1.00 0.00 C ATOM 279 CG ASP A 19 -1.076 -2.448 3.481 1.00 0.00 C ATOM 280 OD1 ASP A 19 -0.129 -3.152 3.168 1.00 0.00 O ATOM 281 OD2 ASP A 19 -1.580 -2.439 4.590 1.00 0.00 O ATOM 0 H ASP A 19 -2.133 0.872 1.276 1.00 0.00 H new ATOM 0 HA ASP A 19 0.163 -0.376 2.816 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -2.580 -1.059 2.788 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -1.922 -2.083 1.526 1.00 0.00 H new ATOM 286 N VAL A 20 0.350 0.280 -0.042 1.00 0.00 N ATOM 287 CA VAL A 20 1.028 0.051 -1.357 1.00 0.00 C ATOM 288 C VAL A 20 2.323 0.859 -1.407 1.00 0.00 C ATOM 289 O VAL A 20 3.397 0.324 -1.601 1.00 0.00 O ATOM 290 CB VAL A 20 0.032 0.538 -2.419 1.00 0.00 C ATOM 291 CG1 VAL A 20 0.736 0.675 -3.773 1.00 0.00 C ATOM 292 CG2 VAL A 20 -1.105 -0.477 -2.545 1.00 0.00 C ATOM 0 H VAL A 20 0.160 1.257 0.181 1.00 0.00 H new ATOM 0 HA VAL A 20 1.293 -0.994 -1.518 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.365 1.508 -2.120 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.022 1.021 -4.521 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.550 1.394 -3.688 1.00 0.00 H new ATOM 0 HG13 VAL A 20 1.137 -0.293 -4.074 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.815 -0.136 -3.298 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.698 -1.444 -2.841 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.613 -0.576 -1.586 1.00 0.00 H new ATOM 385 N LEU A 26 10.383 -1.721 -0.652 1.00 0.00 N ATOM 386 CA LEU A 26 11.618 -2.495 -1.012 1.00 0.00 C ATOM 387 C LEU A 26 12.862 -1.858 -0.371 1.00 0.00 C ATOM 388 O LEU A 26 13.923 -1.806 -0.970 1.00 0.00 O ATOM 389 CB LEU A 26 11.700 -2.449 -2.545 1.00 0.00 C ATOM 390 CG LEU A 26 11.270 -3.799 -3.125 1.00 0.00 C ATOM 391 CD1 LEU A 26 10.413 -3.570 -4.372 1.00 0.00 C ATOM 392 CD2 LEU A 26 12.512 -4.611 -3.504 1.00 0.00 C ATOM 0 HA LEU A 26 11.575 -3.521 -0.647 1.00 0.00 H new ATOM 0 HB2 LEU A 26 11.059 -1.656 -2.930 1.00 0.00 H new ATOM 0 HB3 LEU A 26 12.718 -2.215 -2.858 1.00 0.00 H new ATOM 0 HG LEU A 26 10.691 -4.345 -2.380 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.107 -4.531 -4.785 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.529 -2.992 -4.104 1.00 0.00 H new ATOM 0 HD13 LEU A 26 10.992 -3.023 -5.116 1.00 0.00 H new ATOM 0 HD21 LEU A 26 12.206 -5.572 -3.917 1.00 0.00 H new ATOM 0 HD22 LEU A 26 13.091 -4.064 -4.248 1.00 0.00 H new ATOM 0 HD23 LEU A 26 13.124 -4.775 -2.617 1.00 0.00 H new ATOM 404 N SER A 27 12.737 -1.384 0.847 1.00 0.00 N ATOM 405 CA SER A 27 13.903 -0.754 1.545 1.00 0.00 C ATOM 406 C SER A 27 13.569 -0.517 3.029 1.00 0.00 C ATOM 407 O SER A 27 14.201 -1.095 3.892 1.00 0.00 O ATOM 408 CB SER A 27 14.155 0.572 0.816 1.00 0.00 C ATOM 409 OG SER A 27 15.272 0.425 -0.053 1.00 0.00 O ATOM 0 H SER A 27 11.873 -1.407 1.389 1.00 0.00 H new ATOM 0 HA SER A 27 14.788 -1.390 1.521 1.00 0.00 H new ATOM 0 HB2 SER A 27 13.272 0.861 0.246 1.00 0.00 H new ATOM 0 HB3 SER A 27 14.343 1.367 1.538 1.00 0.00 H new ATOM 0 HG SER A 27 15.155 -0.377 -0.604 1.00 0.00 H new ATOM 415 N PRO A 28 12.580 0.319 3.289 1.00 0.00 N ATOM 416 CA PRO A 28 12.180 0.605 4.695 1.00 0.00 C ATOM 417 C PRO A 28 11.518 -0.624 5.333 1.00 0.00 C ATOM 418 O PRO A 28 11.570 -0.809 6.533 1.00 0.00 O ATOM 419 CB PRO A 28 11.189 1.759 4.562 1.00 0.00 C ATOM 420 CG PRO A 28 10.648 1.642 3.173 1.00 0.00 C ATOM 421 CD PRO A 28 11.751 1.064 2.327 1.00 0.00 C ATOM 0 HA PRO A 28 13.026 0.852 5.336 1.00 0.00 H new ATOM 0 HB2 PRO A 28 10.394 1.684 5.304 1.00 0.00 H new ATOM 0 HB3 PRO A 28 11.679 2.720 4.716 1.00 0.00 H new ATOM 0 HG2 PRO A 28 9.768 0.999 3.153 1.00 0.00 H new ATOM 0 HG3 PRO A 28 10.340 2.616 2.794 1.00 0.00 H new ATOM 0 HD2 PRO A 28 11.357 0.411 1.549 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.323 1.846 1.828 1.00 0.00 H new ATOM 429 N ALA A 29 10.908 -1.465 4.535 1.00 0.00 N ATOM 430 CA ALA A 29 10.248 -2.693 5.082 1.00 0.00 C ATOM 431 C ALA A 29 11.286 -3.598 5.760 1.00 0.00 C ATOM 432 O ALA A 29 11.015 -4.207 6.776 1.00 0.00 O ATOM 433 CB ALA A 29 9.635 -3.394 3.866 1.00 0.00 C ATOM 0 H ALA A 29 10.838 -1.354 3.523 1.00 0.00 H new ATOM 0 HA ALA A 29 9.496 -2.455 5.834 1.00 0.00 H new ATOM 0 HB1 ALA A 29 9.132 -4.306 4.187 1.00 0.00 H new ATOM 0 HB2 ALA A 29 8.914 -2.730 3.389 1.00 0.00 H new ATOM 0 HB3 ALA A 29 10.423 -3.645 3.156 1.00 0.00 H new ATOM 439 N ILE A 30 12.475 -3.680 5.208 1.00 0.00 N ATOM 440 CA ILE A 30 13.535 -4.536 5.825 1.00 0.00 C ATOM 441 C ILE A 30 14.171 -3.803 7.014 1.00 0.00 C ATOM 442 O ILE A 30 14.459 -4.397 8.036 1.00 0.00 O ATOM 443 CB ILE A 30 14.565 -4.777 4.710 1.00 0.00 C ATOM 444 CG1 ILE A 30 13.945 -5.672 3.629 1.00 0.00 C ATOM 445 CG2 ILE A 30 15.804 -5.470 5.287 1.00 0.00 C ATOM 446 CD1 ILE A 30 14.721 -5.510 2.320 1.00 0.00 C ATOM 0 H ILE A 30 12.755 -3.191 4.358 1.00 0.00 H new ATOM 0 HA ILE A 30 13.139 -5.477 6.208 1.00 0.00 H new ATOM 0 HB ILE A 30 14.855 -3.820 4.277 1.00 0.00 H new ATOM 0 HG12 ILE A 30 13.966 -6.714 3.949 1.00 0.00 H new ATOM 0 HG13 ILE A 30 12.899 -5.406 3.478 1.00 0.00 H new ATOM 0 HG21 ILE A 30 16.530 -5.638 4.492 1.00 0.00 H new ATOM 0 HG22 ILE A 30 16.248 -4.839 6.057 1.00 0.00 H new ATOM 0 HG23 ILE A 30 15.516 -6.426 5.723 1.00 0.00 H new ATOM 0 HD11 ILE A 30 14.279 -6.147 1.554 1.00 0.00 H new ATOM 0 HD12 ILE A 30 14.677 -4.470 1.997 1.00 0.00 H new ATOM 0 HD13 ILE A 30 15.761 -5.798 2.475 1.00 0.00 H new ATOM 458 N THR A 31 14.381 -2.517 6.886 1.00 0.00 N ATOM 459 CA THR A 31 14.989 -1.733 8.010 1.00 0.00 C ATOM 460 C THR A 31 14.040 -1.724 9.216 1.00 0.00 C ATOM 461 O THR A 31 14.454 -1.932 10.339 1.00 0.00 O ATOM 462 CB THR A 31 15.183 -0.312 7.463 1.00 0.00 C ATOM 463 OG1 THR A 31 16.073 -0.346 6.352 1.00 0.00 O ATOM 464 CG2 THR A 31 15.762 0.590 8.557 1.00 0.00 C ATOM 0 H THR A 31 14.158 -1.974 6.052 1.00 0.00 H new ATOM 0 HA THR A 31 15.933 -2.163 8.347 1.00 0.00 H new ATOM 0 HB THR A 31 14.219 0.085 7.144 1.00 0.00 H new ATOM 0 HG1 THR A 31 15.571 -0.558 5.537 1.00 0.00 H new ATOM 0 HG21 THR A 31 15.898 1.597 8.164 1.00 0.00 H new ATOM 0 HG22 THR A 31 15.077 0.620 9.404 1.00 0.00 H new ATOM 0 HG23 THR A 31 16.724 0.195 8.883 1.00 0.00 H new ATOM 472 N LYS A 32 12.768 -1.491 8.986 1.00 0.00 N ATOM 473 CA LYS A 32 11.783 -1.475 10.115 1.00 0.00 C ATOM 474 C LYS A 32 11.630 -2.875 10.724 1.00 0.00 C ATOM 475 O LYS A 32 11.203 -3.022 11.853 1.00 0.00 O ATOM 476 CB LYS A 32 10.460 -1.012 9.496 1.00 0.00 C ATOM 477 CG LYS A 32 10.413 0.518 9.467 1.00 0.00 C ATOM 478 CD LYS A 32 10.151 1.052 10.881 1.00 0.00 C ATOM 479 CE LYS A 32 8.642 1.219 11.100 1.00 0.00 C ATOM 480 NZ LYS A 32 8.374 2.672 10.890 1.00 0.00 N ATOM 0 H LYS A 32 12.370 -1.311 8.064 1.00 0.00 H new ATOM 0 HA LYS A 32 12.107 -0.817 10.921 1.00 0.00 H new ATOM 0 HB2 LYS A 32 10.362 -1.408 8.485 1.00 0.00 H new ATOM 0 HB3 LYS A 32 9.621 -1.401 10.073 1.00 0.00 H new ATOM 0 HG2 LYS A 32 11.355 0.914 9.087 1.00 0.00 H new ATOM 0 HG3 LYS A 32 9.629 0.855 8.789 1.00 0.00 H new ATOM 0 HD2 LYS A 32 10.562 0.365 11.621 1.00 0.00 H new ATOM 0 HD3 LYS A 32 10.656 2.008 11.018 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.073 0.608 10.399 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.353 0.906 12.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.360 2.861 11.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 8.923 3.229 11.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 8.652 2.940 9.924 1.00 0.00 H new ATOM 494 N TYR A 33 11.982 -3.900 9.990 1.00 0.00 N ATOM 495 CA TYR A 33 11.867 -5.293 10.525 1.00 0.00 C ATOM 496 C TYR A 33 12.952 -5.556 11.584 1.00 0.00 C ATOM 497 O TYR A 33 12.796 -6.411 12.434 1.00 0.00 O ATOM 498 CB TYR A 33 12.068 -6.210 9.313 1.00 0.00 C ATOM 499 CG TYR A 33 10.921 -7.188 9.219 1.00 0.00 C ATOM 500 CD1 TYR A 33 10.982 -8.406 9.907 1.00 0.00 C ATOM 501 CD2 TYR A 33 9.797 -6.878 8.444 1.00 0.00 C ATOM 502 CE1 TYR A 33 9.921 -9.313 9.820 1.00 0.00 C ATOM 503 CE2 TYR A 33 8.735 -7.786 8.357 1.00 0.00 C ATOM 504 CZ TYR A 33 8.797 -9.003 9.045 1.00 0.00 C ATOM 505 OH TYR A 33 7.751 -9.898 8.958 1.00 0.00 O ATOM 0 H TYR A 33 12.346 -3.833 9.039 1.00 0.00 H new ATOM 0 HA TYR A 33 10.905 -5.463 11.009 1.00 0.00 H new ATOM 0 HB2 TYR A 33 12.128 -5.616 8.401 1.00 0.00 H new ATOM 0 HB3 TYR A 33 13.011 -6.749 9.405 1.00 0.00 H new ATOM 0 HD1 TYR A 33 11.849 -8.645 10.505 1.00 0.00 H new ATOM 0 HD2 TYR A 33 9.749 -5.939 7.913 1.00 0.00 H new ATOM 0 HE1 TYR A 33 9.969 -10.252 10.351 1.00 0.00 H new ATOM 0 HE2 TYR A 33 7.868 -7.547 7.759 1.00 0.00 H new ATOM 0 HH TYR A 33 7.051 -9.527 8.381 1.00 0.00 H new ATOM 515 N VAL A 34 14.048 -4.830 11.539 1.00 0.00 N ATOM 516 CA VAL A 34 15.135 -5.044 12.543 1.00 0.00 C ATOM 517 C VAL A 34 15.220 -3.844 13.500 1.00 0.00 C ATOM 518 O VAL A 34 14.954 -3.973 14.679 1.00 0.00 O ATOM 519 CB VAL A 34 16.423 -5.185 11.718 1.00 0.00 C ATOM 520 CG1 VAL A 34 17.642 -5.152 12.645 1.00 0.00 C ATOM 521 CG2 VAL A 34 16.400 -6.519 10.964 1.00 0.00 C ATOM 0 H VAL A 34 14.233 -4.101 10.850 1.00 0.00 H new ATOM 0 HA VAL A 34 14.959 -5.923 13.162 1.00 0.00 H new ATOM 0 HB VAL A 34 16.486 -4.359 11.009 1.00 0.00 H new ATOM 0 HG11 VAL A 34 18.552 -5.253 12.053 1.00 0.00 H new ATOM 0 HG12 VAL A 34 17.663 -4.205 13.185 1.00 0.00 H new ATOM 0 HG13 VAL A 34 17.580 -5.975 13.357 1.00 0.00 H new ATOM 0 HG21 VAL A 34 17.313 -6.621 10.378 1.00 0.00 H new ATOM 0 HG22 VAL A 34 16.334 -7.340 11.678 1.00 0.00 H new ATOM 0 HG23 VAL A 34 15.537 -6.546 10.299 1.00 0.00 H new