USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 216 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 36 THR OG1 : rot -17:sc= 1.06 USER MOD Set 1.2: A 38 THR OG1 : rot 94:sc= 0.586 USER MOD Set 2.1: A 18 ASN : amide:sc= -1.25! C(o=-9.6!,f=-15!) USER MOD Set 2.2: A 35 ASN :FLIP amide:sc= -8.39! C(o=-14!,f=-9.6!) USER MOD Set 3.1: A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 170:sc= -0.0162 USER MOD Single : A 26 ASN : amide:sc= -0.0851 X(o=-0.085,f=-0.57) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 HIS : no HD1:sc= -1.78! X(o=-1.8!,f=-1.8) USER MOD Single : A 37 LYS NZ :NH3+ 164:sc= -0.0202 (180deg=-0.232) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 157 N LEU A 15 0.693 -2.996 -1.523 1.00 0.00 N ATOM 158 CA LEU A 15 1.719 -1.969 -1.377 1.00 0.00 C ATOM 159 C LEU A 15 2.989 -2.551 -0.765 1.00 0.00 C ATOM 160 O LEU A 15 2.965 -3.572 -0.078 1.00 0.00 O ATOM 161 CB LEU A 15 1.201 -0.821 -0.510 1.00 0.00 C ATOM 162 CG LEU A 15 0.238 0.153 -1.190 1.00 0.00 C ATOM 163 CD1 LEU A 15 -0.733 0.739 -0.177 1.00 0.00 C ATOM 164 CD2 LEU A 15 1.009 1.260 -1.894 1.00 0.00 C ATOM 0 HA LEU A 15 1.958 -1.586 -2.369 1.00 0.00 H new ATOM 0 HB2 LEU A 15 0.701 -1.247 0.360 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.057 -0.256 -0.141 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.336 -0.395 -1.937 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.410 1.430 -0.679 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.309 -0.065 0.282 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.177 1.273 0.594 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.308 1.944 -2.372 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.609 1.806 -1.166 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.663 0.824 -2.649 1.00 0.00 H new ATOM 176 N PRO A 16 4.126 -1.886 -1.017 1.00 0.00 N ATOM 177 CA PRO A 16 5.427 -2.317 -0.497 1.00 0.00 C ATOM 178 C PRO A 16 5.539 -2.133 1.012 1.00 0.00 C ATOM 179 O PRO A 16 4.543 -1.888 1.691 1.00 0.00 O ATOM 180 CB PRO A 16 6.419 -1.404 -1.222 1.00 0.00 C ATOM 181 CG PRO A 16 5.632 -0.187 -1.566 1.00 0.00 C ATOM 182 CD PRO A 16 4.230 -0.661 -1.828 1.00 0.00 C ATOM 0 HA PRO A 16 5.601 -3.379 -0.667 1.00 0.00 H new ATOM 0 HB2 PRO A 16 7.269 -1.159 -0.586 1.00 0.00 H new ATOM 0 HB3 PRO A 16 6.818 -1.883 -2.116 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.654 0.535 -0.750 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.046 0.310 -2.443 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.492 0.083 -1.528 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.066 -0.865 -2.886 1.00 0.00 H new ATOM 190 N GLU A 17 6.757 -2.252 1.530 1.00 0.00 N ATOM 191 CA GLU A 17 6.997 -2.099 2.960 1.00 0.00 C ATOM 192 C GLU A 17 7.501 -0.694 3.280 1.00 0.00 C ATOM 193 O GLU A 17 7.521 -0.279 4.437 1.00 0.00 O ATOM 194 CB GLU A 17 8.011 -3.138 3.444 1.00 0.00 C ATOM 195 CG GLU A 17 9.413 -2.920 2.900 1.00 0.00 C ATOM 196 CD GLU A 17 10.168 -1.839 3.648 1.00 0.00 C ATOM 197 OE1 GLU A 17 10.483 -2.052 4.838 1.00 0.00 O ATOM 198 OE2 GLU A 17 10.444 -0.781 3.045 1.00 0.00 O ATOM 0 H GLU A 17 7.593 -2.454 0.981 1.00 0.00 H new ATOM 0 HA GLU A 17 6.051 -2.255 3.479 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.046 -3.119 4.533 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.668 -4.131 3.153 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.971 -3.855 2.959 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.352 -2.652 1.845 1.00 0.00 H new ATOM 205 N ASN A 18 7.907 0.033 2.243 1.00 0.00 N ATOM 206 CA ASN A 18 8.412 1.390 2.413 1.00 0.00 C ATOM 207 C ASN A 18 7.330 2.417 2.092 1.00 0.00 C ATOM 208 O ASN A 18 7.627 3.571 1.782 1.00 0.00 O ATOM 209 CB ASN A 18 9.630 1.620 1.516 1.00 0.00 C ATOM 210 CG ASN A 18 9.523 0.881 0.196 1.00 0.00 C ATOM 211 OD1 ASN A 18 9.311 -0.332 0.166 1.00 0.00 O ATOM 212 ND2 ASN A 18 9.670 1.610 -0.904 1.00 0.00 N ATOM 0 H ASN A 18 7.896 -0.295 1.277 1.00 0.00 H new ATOM 0 HA ASN A 18 8.708 1.513 3.455 1.00 0.00 H new ATOM 0 HB2 ASN A 18 9.740 2.687 1.324 1.00 0.00 H new ATOM 0 HB3 ASN A 18 10.530 1.296 2.039 1.00 0.00 H new ATOM 0 HD21 ASN A 18 9.609 1.168 -1.821 1.00 0.00 H new ATOM 0 HD22 ASN A 18 9.844 2.612 -0.832 1.00 0.00 H new ATOM 219 N TRP A 19 6.075 1.989 2.170 1.00 0.00 N ATOM 220 CA TRP A 19 4.948 2.871 1.889 1.00 0.00 C ATOM 221 C TRP A 19 3.845 2.693 2.926 1.00 0.00 C ATOM 222 O TRP A 19 3.787 1.675 3.613 1.00 0.00 O ATOM 223 CB TRP A 19 4.397 2.598 0.488 1.00 0.00 C ATOM 224 CG TRP A 19 5.282 3.110 -0.608 1.00 0.00 C ATOM 225 CD1 TRP A 19 6.538 2.673 -0.919 1.00 0.00 C ATOM 226 CD2 TRP A 19 4.977 4.156 -1.537 1.00 0.00 C ATOM 227 NE1 TRP A 19 7.033 3.385 -1.985 1.00 0.00 N ATOM 228 CE2 TRP A 19 6.094 4.300 -2.383 1.00 0.00 C ATOM 229 CE3 TRP A 19 3.869 4.984 -1.738 1.00 0.00 C ATOM 230 CZ2 TRP A 19 6.133 5.238 -3.411 1.00 0.00 C ATOM 231 CZ3 TRP A 19 3.910 5.915 -2.758 1.00 0.00 C ATOM 232 CH2 TRP A 19 5.035 6.035 -3.585 1.00 0.00 C ATOM 0 H TRP A 19 5.812 1.037 2.425 1.00 0.00 H new ATOM 0 HA TRP A 19 5.304 3.900 1.938 1.00 0.00 H new ATOM 0 HB2 TRP A 19 4.259 1.524 0.362 1.00 0.00 H new ATOM 0 HB3 TRP A 19 3.413 3.058 0.396 1.00 0.00 H new ATOM 0 HD1 TRP A 19 7.065 1.884 -0.403 1.00 0.00 H new ATOM 0 HE1 TRP A 19 7.951 3.254 -2.411 1.00 0.00 H new ATOM 0 HE3 TRP A 19 2.997 4.898 -1.107 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 7.000 5.333 -4.049 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 3.060 6.561 -2.921 1.00 0.00 H new ATOM 0 HH2 TRP A 19 5.035 6.771 -4.375 1.00 0.00 H new ATOM 243 N GLU A 20 2.972 3.690 3.033 1.00 0.00 N ATOM 244 CA GLU A 20 1.871 3.642 3.988 1.00 0.00 C ATOM 245 C GLU A 20 0.691 4.478 3.500 1.00 0.00 C ATOM 246 O GLU A 20 0.771 5.704 3.434 1.00 0.00 O ATOM 247 CB GLU A 20 2.333 4.141 5.358 1.00 0.00 C ATOM 248 CG GLU A 20 1.554 3.544 6.518 1.00 0.00 C ATOM 249 CD GLU A 20 2.257 3.728 7.849 1.00 0.00 C ATOM 250 OE1 GLU A 20 3.423 3.298 7.969 1.00 0.00 O ATOM 251 OE2 GLU A 20 1.640 4.302 8.770 1.00 0.00 O ATOM 0 H GLU A 20 3.006 4.540 2.470 1.00 0.00 H new ATOM 0 HA GLU A 20 1.546 2.605 4.078 1.00 0.00 H new ATOM 0 HB2 GLU A 20 3.390 3.907 5.483 1.00 0.00 H new ATOM 0 HB3 GLU A 20 2.241 5.227 5.390 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.568 4.007 6.565 1.00 0.00 H new ATOM 0 HG3 GLU A 20 1.399 2.480 6.337 1.00 0.00 H new ATOM 258 N MET A 21 -0.404 3.805 3.161 1.00 0.00 N ATOM 259 CA MET A 21 -1.601 4.485 2.680 1.00 0.00 C ATOM 260 C MET A 21 -2.530 4.833 3.839 1.00 0.00 C ATOM 261 O MET A 21 -3.050 3.948 4.518 1.00 0.00 O ATOM 262 CB MET A 21 -2.338 3.610 1.665 1.00 0.00 C ATOM 263 CG MET A 21 -3.549 4.287 1.046 1.00 0.00 C ATOM 264 SD MET A 21 -5.063 3.994 1.981 1.00 0.00 S ATOM 265 CE MET A 21 -5.556 2.398 1.335 1.00 0.00 C ATOM 0 H MET A 21 -0.487 2.790 3.211 1.00 0.00 H new ATOM 0 HA MET A 21 -1.293 5.410 2.194 1.00 0.00 H new ATOM 0 HB2 MET A 21 -1.646 3.326 0.872 1.00 0.00 H new ATOM 0 HB3 MET A 21 -2.657 2.690 2.155 1.00 0.00 H new ATOM 0 HG2 MET A 21 -3.368 5.360 0.983 1.00 0.00 H new ATOM 0 HG3 MET A 21 -3.681 3.925 0.026 1.00 0.00 H new ATOM 0 HE1 MET A 21 -6.480 2.080 1.818 1.00 0.00 H new ATOM 0 HE2 MET A 21 -5.716 2.474 0.259 1.00 0.00 H new ATOM 0 HE3 MET A 21 -4.772 1.667 1.534 1.00 0.00 H new ATOM 275 N ALA A 22 -2.734 6.128 4.059 1.00 0.00 N ATOM 276 CA ALA A 22 -3.602 6.593 5.134 1.00 0.00 C ATOM 277 C ALA A 22 -4.430 7.794 4.691 1.00 0.00 C ATOM 278 O ALA A 22 -4.120 8.438 3.688 1.00 0.00 O ATOM 279 CB ALA A 22 -2.777 6.942 6.364 1.00 0.00 C ATOM 0 H ALA A 22 -2.310 6.874 3.507 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.289 5.786 5.388 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.438 7.288 7.159 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.235 6.059 6.701 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.067 7.730 6.114 1.00 0.00 H new ATOM 285 N TYR A 23 -5.484 8.090 5.443 1.00 0.00 N ATOM 286 CA TYR A 23 -6.358 9.212 5.126 1.00 0.00 C ATOM 287 C TYR A 23 -6.116 10.378 6.080 1.00 0.00 C ATOM 288 O TYR A 23 -5.899 10.183 7.276 1.00 0.00 O ATOM 289 CB TYR A 23 -7.824 8.779 5.194 1.00 0.00 C ATOM 290 CG TYR A 23 -8.138 7.569 4.343 1.00 0.00 C ATOM 291 CD1 TYR A 23 -7.540 6.342 4.599 1.00 0.00 C ATOM 292 CD2 TYR A 23 -9.031 7.654 3.282 1.00 0.00 C ATOM 293 CE1 TYR A 23 -7.823 5.234 3.824 1.00 0.00 C ATOM 294 CE2 TYR A 23 -9.321 6.551 2.503 1.00 0.00 C ATOM 295 CZ TYR A 23 -8.714 5.343 2.778 1.00 0.00 C ATOM 296 OH TYR A 23 -9.000 4.242 2.003 1.00 0.00 O ATOM 0 H TYR A 23 -5.754 7.568 6.277 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.130 9.542 4.112 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -8.082 8.561 6.230 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.455 9.610 4.877 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.842 6.252 5.418 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -9.506 8.599 3.063 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.349 4.287 4.037 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -10.019 6.634 1.683 1.00 0.00 H new ATOM 0 HH TYR A 23 -9.647 4.489 1.310 1.00 0.00 H new ATOM 306 N THR A 24 -6.157 11.593 5.541 1.00 0.00 N ATOM 307 CA THR A 24 -5.942 12.792 6.342 1.00 0.00 C ATOM 308 C THR A 24 -7.137 13.070 7.246 1.00 0.00 C ATOM 309 O THR A 24 -8.254 12.639 6.964 1.00 0.00 O ATOM 310 CB THR A 24 -5.688 14.023 5.452 1.00 0.00 C ATOM 311 OG1 THR A 24 -6.821 14.262 4.610 1.00 0.00 O ATOM 312 CG2 THR A 24 -4.446 13.826 4.596 1.00 0.00 C ATOM 0 H THR A 24 -6.337 11.772 4.553 1.00 0.00 H new ATOM 0 HA THR A 24 -5.060 12.609 6.956 1.00 0.00 H new ATOM 0 HB THR A 24 -5.530 14.885 6.100 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.722 15.131 4.167 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.288 14.709 3.976 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.580 13.675 5.241 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.579 12.953 3.957 1.00 0.00 H new ATOM 320 N GLU A 25 -6.893 13.794 8.335 1.00 0.00 N ATOM 321 CA GLU A 25 -7.951 14.129 9.281 1.00 0.00 C ATOM 322 C GLU A 25 -9.256 14.435 8.552 1.00 0.00 C ATOM 323 O GLU A 25 -10.321 13.954 8.936 1.00 0.00 O ATOM 324 CB GLU A 25 -7.539 15.329 10.136 1.00 0.00 C ATOM 325 CG GLU A 25 -6.500 14.994 11.194 1.00 0.00 C ATOM 326 CD GLU A 25 -5.212 14.461 10.597 1.00 0.00 C ATOM 327 OE1 GLU A 25 -4.471 15.255 9.980 1.00 0.00 O ATOM 328 OE2 GLU A 25 -4.945 13.251 10.747 1.00 0.00 O ATOM 0 H GLU A 25 -5.973 14.159 8.583 1.00 0.00 H new ATOM 0 HA GLU A 25 -8.110 13.267 9.929 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -7.144 16.110 9.486 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -8.424 15.738 10.624 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -6.282 15.887 11.780 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -6.911 14.254 11.881 1.00 0.00 H new ATOM 335 N ASN A 26 -9.164 15.238 7.497 1.00 0.00 N ATOM 336 CA ASN A 26 -10.337 15.609 6.713 1.00 0.00 C ATOM 337 C ASN A 26 -11.008 14.374 6.120 1.00 0.00 C ATOM 338 O ASN A 26 -12.230 14.242 6.154 1.00 0.00 O ATOM 339 CB ASN A 26 -9.944 16.577 5.595 1.00 0.00 C ATOM 340 CG ASN A 26 -11.072 17.519 5.223 1.00 0.00 C ATOM 341 OD1 ASN A 26 -11.757 18.059 6.092 1.00 0.00 O ATOM 342 ND2 ASN A 26 -11.271 17.719 3.925 1.00 0.00 N ATOM 0 H ASN A 26 -8.289 15.644 7.165 1.00 0.00 H new ATOM 0 HA ASN A 26 -11.046 16.102 7.378 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.077 17.159 5.910 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.644 16.009 4.715 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.016 18.342 3.613 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -10.678 17.250 3.240 1.00 0.00 H new ATOM 349 N GLY A 27 -10.198 13.471 5.576 1.00 0.00 N ATOM 350 CA GLY A 27 -10.731 12.258 4.983 1.00 0.00 C ATOM 351 C GLY A 27 -10.187 12.006 3.591 1.00 0.00 C ATOM 352 O GLY A 27 -10.808 11.305 2.793 1.00 0.00 O ATOM 0 H GLY A 27 -9.182 13.558 5.535 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -10.491 11.409 5.623 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -11.818 12.326 4.938 1.00 0.00 H new ATOM 356 N GLU A 28 -9.025 12.581 3.298 1.00 0.00 N ATOM 357 CA GLU A 28 -8.400 12.416 1.991 1.00 0.00 C ATOM 358 C GLU A 28 -7.386 11.276 2.012 1.00 0.00 C ATOM 359 O GLU A 28 -6.440 11.285 2.800 1.00 0.00 O ATOM 360 CB GLU A 28 -7.714 13.715 1.561 1.00 0.00 C ATOM 361 CG GLU A 28 -8.644 14.916 1.539 1.00 0.00 C ATOM 362 CD GLU A 28 -9.331 15.096 0.199 1.00 0.00 C ATOM 363 OE1 GLU A 28 -8.689 14.826 -0.838 1.00 0.00 O ATOM 364 OE2 GLU A 28 -10.510 15.508 0.187 1.00 0.00 O ATOM 0 H GLU A 28 -8.498 13.165 3.947 1.00 0.00 H new ATOM 0 HA GLU A 28 -9.182 12.171 1.272 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -6.885 13.920 2.239 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -7.287 13.579 0.568 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -9.398 14.801 2.318 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -8.076 15.816 1.776 1.00 0.00 H new ATOM 371 N VAL A 29 -7.591 10.293 1.141 1.00 0.00 N ATOM 372 CA VAL A 29 -6.696 9.145 1.058 1.00 0.00 C ATOM 373 C VAL A 29 -5.408 9.504 0.327 1.00 0.00 C ATOM 374 O VAL A 29 -5.437 9.957 -0.818 1.00 0.00 O ATOM 375 CB VAL A 29 -7.368 7.960 0.340 1.00 0.00 C ATOM 376 CG1 VAL A 29 -7.537 8.259 -1.142 1.00 0.00 C ATOM 377 CG2 VAL A 29 -6.562 6.686 0.547 1.00 0.00 C ATOM 0 H VAL A 29 -8.370 10.269 0.483 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.460 8.853 2.081 1.00 0.00 H new ATOM 0 HB VAL A 29 -8.358 7.811 0.771 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -8.013 7.410 -1.632 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.159 9.146 -1.266 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -6.560 8.436 -1.591 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.051 5.859 0.033 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.558 6.821 0.144 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.499 6.465 1.612 1.00 0.00 H new ATOM 387 N TYR A 30 -4.278 9.298 0.994 1.00 0.00 N ATOM 388 CA TYR A 30 -2.978 9.602 0.409 1.00 0.00 C ATOM 389 C TYR A 30 -2.008 8.440 0.601 1.00 0.00 C ATOM 390 O TYR A 30 -2.296 7.491 1.331 1.00 0.00 O ATOM 391 CB TYR A 30 -2.398 10.873 1.032 1.00 0.00 C ATOM 392 CG TYR A 30 -2.187 10.772 2.526 1.00 0.00 C ATOM 393 CD1 TYR A 30 -3.255 10.878 3.408 1.00 0.00 C ATOM 394 CD2 TYR A 30 -0.918 10.570 3.055 1.00 0.00 C ATOM 395 CE1 TYR A 30 -3.066 10.788 4.773 1.00 0.00 C ATOM 396 CE2 TYR A 30 -0.720 10.477 4.419 1.00 0.00 C ATOM 397 CZ TYR A 30 -1.796 10.587 5.274 1.00 0.00 C ATOM 398 OH TYR A 30 -1.604 10.494 6.634 1.00 0.00 O ATOM 0 H TYR A 30 -4.236 8.921 1.941 1.00 0.00 H new ATOM 0 HA TYR A 30 -3.119 9.761 -0.660 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -1.445 11.100 0.553 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -3.067 11.708 0.823 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -4.251 11.034 3.019 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -0.072 10.484 2.389 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -3.907 10.874 5.445 1.00 0.00 H new ATOM 0 HE2 TYR A 30 0.273 10.319 4.814 1.00 0.00 H new ATOM 0 HH TYR A 30 -0.653 10.351 6.821 1.00 0.00 H new ATOM 408 N PHE A 31 -0.858 8.523 -0.058 1.00 0.00 N ATOM 409 CA PHE A 31 0.156 7.479 0.039 1.00 0.00 C ATOM 410 C PHE A 31 1.470 8.044 0.569 1.00 0.00 C ATOM 411 O PHE A 31 2.039 8.970 -0.011 1.00 0.00 O ATOM 412 CB PHE A 31 0.382 6.828 -1.327 1.00 0.00 C ATOM 413 CG PHE A 31 -0.806 6.057 -1.828 1.00 0.00 C ATOM 414 CD1 PHE A 31 -1.799 6.687 -2.560 1.00 0.00 C ATOM 415 CD2 PHE A 31 -0.930 4.702 -1.566 1.00 0.00 C ATOM 416 CE1 PHE A 31 -2.894 5.980 -3.021 1.00 0.00 C ATOM 417 CE2 PHE A 31 -2.022 3.990 -2.025 1.00 0.00 C ATOM 418 CZ PHE A 31 -3.004 4.629 -2.754 1.00 0.00 C ATOM 0 H PHE A 31 -0.604 9.302 -0.665 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.203 6.724 0.738 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.635 7.602 -2.052 1.00 0.00 H new ATOM 0 HB3 PHE A 31 1.239 6.158 -1.264 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -1.717 7.743 -2.773 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -0.164 4.196 -0.996 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -3.662 6.483 -3.589 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -2.107 2.934 -1.813 1.00 0.00 H new ATOM 0 HZ PHE A 31 -3.857 4.074 -3.115 1.00 0.00 H new ATOM 428 N ILE A 32 1.946 7.482 1.675 1.00 0.00 N ATOM 429 CA ILE A 32 3.193 7.929 2.283 1.00 0.00 C ATOM 430 C ILE A 32 4.380 7.129 1.757 1.00 0.00 C ATOM 431 O ILE A 32 4.429 5.907 1.899 1.00 0.00 O ATOM 432 CB ILE A 32 3.147 7.808 3.817 1.00 0.00 C ATOM 433 CG1 ILE A 32 2.410 9.004 4.423 1.00 0.00 C ATOM 434 CG2 ILE A 32 4.555 7.704 4.384 1.00 0.00 C ATOM 435 CD1 ILE A 32 3.311 10.183 4.717 1.00 0.00 C ATOM 0 H ILE A 32 1.487 6.716 2.168 1.00 0.00 H new ATOM 0 HA ILE A 32 3.316 8.978 2.013 1.00 0.00 H new ATOM 0 HB ILE A 32 2.604 6.900 4.078 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.623 9.320 3.738 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.923 8.690 5.346 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.505 7.619 5.470 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.048 6.823 3.974 1.00 0.00 H new ATOM 0 HG23 ILE A 32 5.122 8.595 4.116 1.00 0.00 H new ATOM 0 HD11 ILE A 32 2.721 10.994 5.145 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.083 9.883 5.426 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.779 10.523 3.793 1.00 0.00 H new ATOM 447 N ASP A 33 5.334 7.826 1.150 1.00 0.00 N ATOM 448 CA ASP A 33 6.523 7.181 0.605 1.00 0.00 C ATOM 449 C ASP A 33 7.738 7.446 1.488 1.00 0.00 C ATOM 450 O ASP A 33 8.340 8.519 1.430 1.00 0.00 O ATOM 451 CB ASP A 33 6.792 7.677 -0.816 1.00 0.00 C ATOM 452 CG ASP A 33 8.108 7.166 -1.368 1.00 0.00 C ATOM 453 OD1 ASP A 33 9.129 7.264 -0.656 1.00 0.00 O ATOM 454 OD2 ASP A 33 8.117 6.668 -2.513 1.00 0.00 O ATOM 0 H ASP A 33 5.307 8.838 1.023 1.00 0.00 H new ATOM 0 HA ASP A 33 6.343 6.106 0.578 1.00 0.00 H new ATOM 0 HB2 ASP A 33 5.979 7.358 -1.469 1.00 0.00 H new ATOM 0 HB3 ASP A 33 6.797 8.767 -0.822 1.00 0.00 H new ATOM 459 N HIS A 34 8.094 6.461 2.307 1.00 0.00 N ATOM 460 CA HIS A 34 9.238 6.587 3.204 1.00 0.00 C ATOM 461 C HIS A 34 10.548 6.522 2.425 1.00 0.00 C ATOM 462 O HIS A 34 11.439 7.347 2.620 1.00 0.00 O ATOM 463 CB HIS A 34 9.206 5.487 4.264 1.00 0.00 C ATOM 464 CG HIS A 34 8.005 5.551 5.158 1.00 0.00 C ATOM 465 ND1 HIS A 34 8.070 5.945 6.478 1.00 0.00 N ATOM 466 CD2 HIS A 34 6.704 5.270 4.914 1.00 0.00 C ATOM 467 CE1 HIS A 34 6.860 5.902 7.007 1.00 0.00 C ATOM 468 NE2 HIS A 34 6.013 5.496 6.079 1.00 0.00 N ATOM 0 H HIS A 34 7.607 5.567 2.368 1.00 0.00 H new ATOM 0 HA HIS A 34 9.177 7.557 3.697 1.00 0.00 H new ATOM 0 HB2 HIS A 34 9.229 4.516 3.769 1.00 0.00 H new ATOM 0 HB3 HIS A 34 10.107 5.555 4.874 1.00 0.00 H new ATOM 0 HD2 HIS A 34 6.287 4.931 3.977 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.607 6.156 8.026 1.00 0.00 H new ATOM 0 HE2 HIS A 34 5.009 5.371 6.207 1.00 0.00 H new ATOM 476 N ASN A 35 10.658 5.534 1.543 1.00 0.00 N ATOM 477 CA ASN A 35 11.860 5.360 0.736 1.00 0.00 C ATOM 478 C ASN A 35 12.448 6.710 0.337 1.00 0.00 C ATOM 479 O ASN A 35 13.661 6.850 0.179 1.00 0.00 O ATOM 480 CB ASN A 35 11.545 4.538 -0.516 1.00 0.00 C ATOM 481 CG ASN A 35 10.297 5.023 -1.227 1.00 0.00 C ATOM 482 OD1 ASN A 35 9.136 4.612 -0.731 1.00 0.00 O flip ATOM 483 ND2 ASN A 35 10.376 5.759 -2.210 1.00 0.00 N flip ATOM 0 H ASN A 35 9.929 4.842 1.369 1.00 0.00 H new ATOM 0 HA ASN A 35 12.596 4.826 1.337 1.00 0.00 H new ATOM 0 HB2 ASN A 35 12.392 4.585 -1.201 1.00 0.00 H new ATOM 0 HB3 ASN A 35 11.418 3.492 -0.238 1.00 0.00 H new ATOM 0 HD21 ASN A 35 11.290 6.050 -2.557 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.528 6.078 -2.678 1.00 0.00 H new ATOM 490 N THR A 36 11.578 7.703 0.174 1.00 0.00 N ATOM 491 CA THR A 36 12.010 9.042 -0.207 1.00 0.00 C ATOM 492 C THR A 36 11.410 10.096 0.717 1.00 0.00 C ATOM 493 O THR A 36 11.727 11.281 0.611 1.00 0.00 O ATOM 494 CB THR A 36 11.617 9.366 -1.661 1.00 0.00 C ATOM 495 OG1 THR A 36 10.197 9.269 -1.818 1.00 0.00 O ATOM 496 CG2 THR A 36 12.306 8.418 -2.631 1.00 0.00 C ATOM 0 H THR A 36 10.571 7.605 0.300 1.00 0.00 H new ATOM 0 HA THR A 36 13.096 9.062 -0.119 1.00 0.00 H new ATOM 0 HB THR A 36 11.937 10.384 -1.883 1.00 0.00 H new ATOM 0 HG1 THR A 36 9.819 8.761 -1.070 1.00 0.00 H new ATOM 0 HG21 THR A 36 12.014 8.666 -3.651 1.00 0.00 H new ATOM 0 HG22 THR A 36 13.387 8.516 -2.529 1.00 0.00 H new ATOM 0 HG23 THR A 36 12.012 7.392 -2.408 1.00 0.00 H new ATOM 504 N LYS A 37 10.543 9.658 1.623 1.00 0.00 N ATOM 505 CA LYS A 37 9.900 10.564 2.568 1.00 0.00 C ATOM 506 C LYS A 37 9.049 11.597 1.837 1.00 0.00 C ATOM 507 O LYS A 37 9.115 12.792 2.130 1.00 0.00 O ATOM 508 CB LYS A 37 10.952 11.269 3.427 1.00 0.00 C ATOM 509 CG LYS A 37 11.551 10.382 4.504 1.00 0.00 C ATOM 510 CD LYS A 37 10.658 10.314 5.731 1.00 0.00 C ATOM 511 CE LYS A 37 11.337 9.577 6.875 1.00 0.00 C ATOM 512 NZ LYS A 37 12.512 10.327 7.399 1.00 0.00 N ATOM 0 H LYS A 37 10.269 8.681 1.723 1.00 0.00 H new ATOM 0 HA LYS A 37 9.249 9.974 3.214 1.00 0.00 H new ATOM 0 HB2 LYS A 37 11.751 11.633 2.782 1.00 0.00 H new ATOM 0 HB3 LYS A 37 10.499 12.142 3.897 1.00 0.00 H new ATOM 0 HG2 LYS A 37 11.702 9.378 4.107 1.00 0.00 H new ATOM 0 HG3 LYS A 37 12.532 10.764 4.787 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.399 11.324 6.050 1.00 0.00 H new ATOM 0 HD3 LYS A 37 9.725 9.811 5.476 1.00 0.00 H new ATOM 0 HE2 LYS A 37 10.620 9.417 7.680 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.657 8.593 6.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.781 9.946 8.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 13.310 10.226 6.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 12.267 11.333 7.495 1.00 0.00 H new ATOM 526 N THR A 38 8.247 11.131 0.884 1.00 0.00 N ATOM 527 CA THR A 38 7.383 12.014 0.112 1.00 0.00 C ATOM 528 C THR A 38 5.918 11.621 0.265 1.00 0.00 C ATOM 529 O THR A 38 5.603 10.534 0.749 1.00 0.00 O ATOM 530 CB THR A 38 7.754 11.997 -1.383 1.00 0.00 C ATOM 531 OG1 THR A 38 9.177 12.033 -1.535 1.00 0.00 O ATOM 532 CG2 THR A 38 7.131 13.181 -2.108 1.00 0.00 C ATOM 0 H THR A 38 8.179 10.146 0.629 1.00 0.00 H new ATOM 0 HA THR A 38 7.529 13.021 0.503 1.00 0.00 H new ATOM 0 HB THR A 38 7.366 11.077 -1.821 1.00 0.00 H new ATOM 0 HG1 THR A 38 9.521 11.119 -1.611 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.407 13.148 -3.162 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.046 13.135 -2.015 1.00 0.00 H new ATOM 0 HG23 THR A 38 7.494 14.109 -1.667 1.00 0.00 H new ATOM 540 N THR A 39 5.024 12.514 -0.150 1.00 0.00 N ATOM 541 CA THR A 39 3.592 12.260 -0.059 1.00 0.00 C ATOM 542 C THR A 39 2.901 12.520 -1.393 1.00 0.00 C ATOM 543 O THR A 39 3.105 13.562 -2.016 1.00 0.00 O ATOM 544 CB THR A 39 2.935 13.135 1.025 1.00 0.00 C ATOM 545 OG1 THR A 39 3.565 14.420 1.067 1.00 0.00 O ATOM 546 CG2 THR A 39 3.035 12.471 2.390 1.00 0.00 C ATOM 0 H THR A 39 5.267 13.419 -0.552 1.00 0.00 H new ATOM 0 HA THR A 39 3.474 11.210 0.210 1.00 0.00 H new ATOM 0 HB THR A 39 1.881 13.256 0.773 1.00 0.00 H new ATOM 0 HG1 THR A 39 3.140 14.970 1.758 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.564 13.107 3.139 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.529 11.506 2.363 1.00 0.00 H new ATOM 0 HG23 THR A 39 4.084 12.323 2.647 1.00 0.00 H new ATOM 554 N SER A 40 2.083 11.566 -1.827 1.00 0.00 N ATOM 555 CA SER A 40 1.365 11.691 -3.089 1.00 0.00 C ATOM 556 C SER A 40 -0.124 11.418 -2.896 1.00 0.00 C ATOM 557 O SER A 40 -0.538 10.871 -1.874 1.00 0.00 O ATOM 558 CB SER A 40 1.941 10.725 -4.126 1.00 0.00 C ATOM 559 OG SER A 40 1.753 11.217 -5.442 1.00 0.00 O ATOM 0 H SER A 40 1.901 10.698 -1.323 1.00 0.00 H new ATOM 0 HA SER A 40 1.486 12.713 -3.448 1.00 0.00 H new ATOM 0 HB2 SER A 40 3.004 10.577 -3.938 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.461 9.751 -4.026 1.00 0.00 H new ATOM 0 HG SER A 40 2.131 10.582 -6.086 1.00 0.00 H new ATOM 565 N TRP A 41 -0.922 11.803 -3.885 1.00 0.00 N ATOM 566 CA TRP A 41 -2.365 11.601 -3.825 1.00 0.00 C ATOM 567 C TRP A 41 -2.763 10.304 -4.522 1.00 0.00 C ATOM 568 O TRP A 41 -3.729 9.649 -4.131 1.00 0.00 O ATOM 569 CB TRP A 41 -3.094 12.783 -4.467 1.00 0.00 C ATOM 570 CG TRP A 41 -3.122 14.005 -3.600 1.00 0.00 C ATOM 571 CD1 TRP A 41 -2.625 15.239 -3.907 1.00 0.00 C ATOM 572 CD2 TRP A 41 -3.675 14.109 -2.283 1.00 0.00 C ATOM 573 NE1 TRP A 41 -2.835 16.104 -2.860 1.00 0.00 N ATOM 574 CE2 TRP A 41 -3.478 15.436 -1.852 1.00 0.00 C ATOM 575 CE3 TRP A 41 -4.318 13.211 -1.427 1.00 0.00 C ATOM 576 CZ2 TRP A 41 -3.901 15.883 -0.604 1.00 0.00 C ATOM 577 CZ3 TRP A 41 -4.737 13.656 -0.188 1.00 0.00 C ATOM 578 CH2 TRP A 41 -4.528 14.982 0.214 1.00 0.00 C ATOM 0 H TRP A 41 -0.595 12.257 -4.738 1.00 0.00 H new ATOM 0 HA TRP A 41 -2.653 11.532 -2.776 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -2.611 13.028 -5.413 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -4.117 12.487 -4.699 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -2.138 15.497 -4.836 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -2.557 17.085 -2.837 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -4.484 12.187 -1.729 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -3.740 16.904 -0.292 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -5.234 12.970 0.482 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -4.868 15.299 1.189 1.00 0.00 H new ATOM 589 N LEU A 42 -2.012 9.938 -5.555 1.00 0.00 N ATOM 590 CA LEU A 42 -2.285 8.718 -6.306 1.00 0.00 C ATOM 591 C LEU A 42 -1.499 7.541 -5.738 1.00 0.00 C ATOM 592 O LEU A 42 -0.678 7.707 -4.836 1.00 0.00 O ATOM 593 CB LEU A 42 -1.936 8.915 -7.782 1.00 0.00 C ATOM 594 CG LEU A 42 -2.804 9.913 -8.550 1.00 0.00 C ATOM 595 CD1 LEU A 42 -2.198 10.210 -9.912 1.00 0.00 C ATOM 596 CD2 LEU A 42 -4.222 9.381 -8.700 1.00 0.00 C ATOM 0 H LEU A 42 -1.209 10.469 -5.892 1.00 0.00 H new ATOM 0 HA LEU A 42 -3.349 8.497 -6.217 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -0.898 9.240 -7.849 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -2.000 7.949 -8.282 1.00 0.00 H new ATOM 0 HG LEU A 42 -2.844 10.843 -7.982 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -2.829 10.922 -10.444 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.202 10.634 -9.783 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -2.127 9.287 -10.488 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -4.826 10.104 -9.249 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -4.201 8.437 -9.245 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -4.657 9.220 -7.713 1.00 0.00 H new ATOM 608 N ASP A 43 -1.754 6.353 -6.274 1.00 0.00 N ATOM 609 CA ASP A 43 -1.067 5.147 -5.823 1.00 0.00 C ATOM 610 C ASP A 43 0.186 4.893 -6.655 1.00 0.00 C ATOM 611 O ASP A 43 0.219 5.132 -7.863 1.00 0.00 O ATOM 612 CB ASP A 43 -2.003 3.941 -5.906 1.00 0.00 C ATOM 613 CG ASP A 43 -1.258 2.647 -6.170 1.00 0.00 C ATOM 614 OD1 ASP A 43 -1.051 2.313 -7.356 1.00 0.00 O ATOM 615 OD2 ASP A 43 -0.880 1.970 -5.192 1.00 0.00 O ATOM 0 H ASP A 43 -2.431 6.198 -7.021 1.00 0.00 H new ATOM 0 HA ASP A 43 -0.768 5.294 -4.785 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -2.560 3.852 -4.973 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -2.733 4.105 -6.699 1.00 0.00 H new