USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=7 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 -22:sc= 1.16 USER MOD Set 1.2: A 38 THR OG1 : rot 91:sc= 1.12 USER MOD Set 2.1: A 18 ASN : amide:sc= -2.96! C(o=-14!,f=-15!) USER MOD Set 2.2: A 35 ASN : amide:sc= -11.4! C(o=-14!,f=-9.9!) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 130:sc= 0.413 USER MOD Single : A 26 ASN : amide:sc= -0.0666 K(o=-0.067,f=-1.9!) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 HIS : no HD1:sc= -1.97! X(o=-2!,f=-2.1) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 0.675 -3.006 -1.497 1.00 0.00 N ATOM 158 CA LEU A 15 1.713 -1.991 -1.353 1.00 0.00 C ATOM 159 C LEU A 15 2.974 -2.587 -0.736 1.00 0.00 C ATOM 160 O LEU A 15 2.935 -3.606 -0.044 1.00 0.00 O ATOM 161 CB LEU A 15 1.207 -0.834 -0.489 1.00 0.00 C ATOM 162 CG LEU A 15 0.263 0.153 -1.177 1.00 0.00 C ATOM 163 CD1 LEU A 15 -0.699 0.763 -0.169 1.00 0.00 C ATOM 164 CD2 LEU A 15 1.056 1.242 -1.886 1.00 0.00 C ATOM 0 HA LEU A 15 1.959 -1.614 -2.346 1.00 0.00 H new ATOM 0 HB2 LEU A 15 0.695 -1.251 0.378 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.069 -0.281 -0.115 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.319 -0.389 -1.922 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.363 1.463 -0.677 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.290 -0.027 0.294 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.134 1.291 0.599 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.369 1.936 -2.370 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.664 1.781 -1.159 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.704 0.790 -2.637 1.00 0.00 H new ATOM 176 N PRO A 16 4.121 -1.938 -0.988 1.00 0.00 N ATOM 177 CA PRO A 16 5.415 -2.385 -0.464 1.00 0.00 C ATOM 178 C PRO A 16 5.526 -2.196 1.045 1.00 0.00 C ATOM 179 O PRO A 16 4.522 -2.001 1.730 1.00 0.00 O ATOM 180 CB PRO A 16 6.420 -1.487 -1.191 1.00 0.00 C ATOM 181 CG PRO A 16 5.650 -0.261 -1.541 1.00 0.00 C ATOM 182 CD PRO A 16 4.241 -0.718 -1.804 1.00 0.00 C ATOM 0 HA PRO A 16 5.576 -3.450 -0.629 1.00 0.00 H new ATOM 0 HB2 PRO A 16 7.272 -1.251 -0.554 1.00 0.00 H new ATOM 0 HB3 PRO A 16 6.814 -1.975 -2.083 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.680 0.464 -0.728 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.072 0.228 -2.419 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.512 0.037 -1.509 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.076 -0.924 -2.862 1.00 0.00 H new ATOM 190 N GLU A 17 6.752 -2.254 1.556 1.00 0.00 N ATOM 191 CA GLU A 17 6.992 -2.089 2.984 1.00 0.00 C ATOM 192 C GLU A 17 7.499 -0.683 3.292 1.00 0.00 C ATOM 193 O GLU A 17 7.500 -0.250 4.444 1.00 0.00 O ATOM 194 CB GLU A 17 8.003 -3.127 3.477 1.00 0.00 C ATOM 195 CG GLU A 17 9.398 -2.938 2.905 1.00 0.00 C ATOM 196 CD GLU A 17 10.460 -3.663 3.707 1.00 0.00 C ATOM 197 OE1 GLU A 17 10.253 -3.866 4.921 1.00 0.00 O ATOM 198 OE2 GLU A 17 11.500 -4.029 3.119 1.00 0.00 O ATOM 0 H GLU A 17 7.594 -2.414 1.002 1.00 0.00 H new ATOM 0 HA GLU A 17 6.046 -2.237 3.505 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.056 -3.082 4.565 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.645 -4.123 3.217 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.417 -3.297 1.876 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.633 -1.874 2.875 1.00 0.00 H new ATOM 205 N ASN A 18 7.931 0.025 2.253 1.00 0.00 N ATOM 206 CA ASN A 18 8.442 1.381 2.412 1.00 0.00 C ATOM 207 C ASN A 18 7.361 2.410 2.095 1.00 0.00 C ATOM 208 O ASN A 18 7.660 3.566 1.793 1.00 0.00 O ATOM 209 CB ASN A 18 9.653 1.602 1.503 1.00 0.00 C ATOM 210 CG ASN A 18 9.532 0.857 0.188 1.00 0.00 C ATOM 211 OD1 ASN A 18 9.321 -0.355 0.165 1.00 0.00 O ATOM 212 ND2 ASN A 18 9.667 1.582 -0.917 1.00 0.00 N ATOM 0 H ASN A 18 7.937 -0.318 1.292 1.00 0.00 H new ATOM 0 HA ASN A 18 8.747 1.508 3.451 1.00 0.00 H new ATOM 0 HB2 ASN A 18 9.765 2.668 1.305 1.00 0.00 H new ATOM 0 HB3 ASN A 18 10.556 1.277 2.020 1.00 0.00 H new ATOM 0 HD21 ASN A 18 9.596 1.136 -1.832 1.00 0.00 H new ATOM 0 HD22 ASN A 18 9.841 2.585 -0.851 1.00 0.00 H new ATOM 219 N TRP A 19 6.106 1.983 2.168 1.00 0.00 N ATOM 220 CA TRP A 19 4.980 2.867 1.889 1.00 0.00 C ATOM 221 C TRP A 19 3.879 2.691 2.930 1.00 0.00 C ATOM 222 O TRP A 19 3.843 1.689 3.643 1.00 0.00 O ATOM 223 CB TRP A 19 4.425 2.595 0.490 1.00 0.00 C ATOM 224 CG TRP A 19 5.311 3.099 -0.609 1.00 0.00 C ATOM 225 CD1 TRP A 19 6.556 2.640 -0.933 1.00 0.00 C ATOM 226 CD2 TRP A 19 5.021 4.160 -1.526 1.00 0.00 C ATOM 227 NE1 TRP A 19 7.057 3.352 -1.997 1.00 0.00 N ATOM 228 CE2 TRP A 19 6.134 4.289 -2.379 1.00 0.00 C ATOM 229 CE3 TRP A 19 3.928 5.011 -1.710 1.00 0.00 C ATOM 230 CZ2 TRP A 19 6.183 5.236 -3.399 1.00 0.00 C ATOM 231 CZ3 TRP A 19 3.979 5.950 -2.722 1.00 0.00 C ATOM 232 CH2 TRP A 19 5.100 6.056 -3.557 1.00 0.00 C ATOM 0 H TRP A 19 5.842 1.030 2.418 1.00 0.00 H new ATOM 0 HA TRP A 19 5.338 3.896 1.936 1.00 0.00 H new ATOM 0 HB2 TRP A 19 4.280 1.522 0.367 1.00 0.00 H new ATOM 0 HB3 TRP A 19 3.444 3.062 0.399 1.00 0.00 H new ATOM 0 HD1 TRP A 19 7.071 1.836 -0.428 1.00 0.00 H new ATOM 0 HE1 TRP A 19 7.968 3.206 -2.431 1.00 0.00 H new ATOM 0 HE3 TRP A 19 3.059 4.936 -1.073 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 7.046 5.320 -4.043 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 3.141 6.614 -2.872 1.00 0.00 H new ATOM 0 HH2 TRP A 19 5.109 6.800 -4.340 1.00 0.00 H new ATOM 243 N GLU A 20 2.985 3.671 3.010 1.00 0.00 N ATOM 244 CA GLU A 20 1.883 3.622 3.965 1.00 0.00 C ATOM 245 C GLU A 20 0.709 4.469 3.484 1.00 0.00 C ATOM 246 O GLU A 20 0.797 5.695 3.427 1.00 0.00 O ATOM 247 CB GLU A 20 2.348 4.108 5.339 1.00 0.00 C ATOM 248 CG GLU A 20 1.568 3.504 6.494 1.00 0.00 C ATOM 249 CD GLU A 20 2.278 3.664 7.825 1.00 0.00 C ATOM 250 OE1 GLU A 20 3.131 2.811 8.149 1.00 0.00 O ATOM 251 OE2 GLU A 20 1.981 4.643 8.541 1.00 0.00 O ATOM 0 H GLU A 20 3.001 4.507 2.426 1.00 0.00 H new ATOM 0 HA GLU A 20 1.552 2.587 4.047 1.00 0.00 H new ATOM 0 HB2 GLU A 20 3.405 3.869 5.461 1.00 0.00 H new ATOM 0 HB3 GLU A 20 2.260 5.194 5.380 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.587 3.976 6.551 1.00 0.00 H new ATOM 0 HG3 GLU A 20 1.402 2.444 6.300 1.00 0.00 H new ATOM 258 N MET A 21 -0.390 3.806 3.139 1.00 0.00 N ATOM 259 CA MET A 21 -1.582 4.498 2.663 1.00 0.00 C ATOM 260 C MET A 21 -2.517 4.829 3.823 1.00 0.00 C ATOM 261 O MET A 21 -3.044 3.935 4.483 1.00 0.00 O ATOM 262 CB MET A 21 -2.317 3.641 1.630 1.00 0.00 C ATOM 263 CG MET A 21 -3.529 4.329 1.023 1.00 0.00 C ATOM 264 SD MET A 21 -5.042 4.021 1.955 1.00 0.00 S ATOM 265 CE MET A 21 -5.525 2.426 1.298 1.00 0.00 C ATOM 0 H MET A 21 -0.480 2.791 3.180 1.00 0.00 H new ATOM 0 HA MET A 21 -1.268 5.430 2.194 1.00 0.00 H new ATOM 0 HB2 MET A 21 -1.624 3.373 0.833 1.00 0.00 H new ATOM 0 HB3 MET A 21 -2.635 2.711 2.101 1.00 0.00 H new ATOM 0 HG2 MET A 21 -3.347 5.403 0.977 1.00 0.00 H new ATOM 0 HG3 MET A 21 -3.662 3.984 -0.002 1.00 0.00 H new ATOM 0 HE1 MET A 21 -6.448 2.099 1.778 1.00 0.00 H new ATOM 0 HE2 MET A 21 -5.684 2.509 0.223 1.00 0.00 H new ATOM 0 HE3 MET A 21 -4.737 1.698 1.493 1.00 0.00 H new ATOM 275 N ALA A 22 -2.717 6.121 4.064 1.00 0.00 N ATOM 276 CA ALA A 22 -3.589 6.570 5.143 1.00 0.00 C ATOM 277 C ALA A 22 -4.417 7.776 4.713 1.00 0.00 C ATOM 278 O ALA A 22 -4.084 8.455 3.741 1.00 0.00 O ATOM 279 CB ALA A 22 -2.769 6.904 6.380 1.00 0.00 C ATOM 0 H ALA A 22 -2.287 6.874 3.527 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.275 5.758 5.384 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.433 7.238 7.177 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.226 6.017 6.707 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.059 7.697 6.143 1.00 0.00 H new ATOM 285 N TYR A 23 -5.497 8.035 5.441 1.00 0.00 N ATOM 286 CA TYR A 23 -6.375 9.158 5.132 1.00 0.00 C ATOM 287 C TYR A 23 -6.116 10.328 6.076 1.00 0.00 C ATOM 288 O TYR A 23 -5.847 10.137 7.263 1.00 0.00 O ATOM 289 CB TYR A 23 -7.840 8.728 5.226 1.00 0.00 C ATOM 290 CG TYR A 23 -8.170 7.515 4.386 1.00 0.00 C ATOM 291 CD1 TYR A 23 -7.631 6.270 4.687 1.00 0.00 C ATOM 292 CD2 TYR A 23 -9.020 7.613 3.291 1.00 0.00 C ATOM 293 CE1 TYR A 23 -7.929 5.159 3.922 1.00 0.00 C ATOM 294 CE2 TYR A 23 -9.325 6.508 2.522 1.00 0.00 C ATOM 295 CZ TYR A 23 -8.777 5.283 2.841 1.00 0.00 C ATOM 296 OH TYR A 23 -9.077 4.179 2.076 1.00 0.00 O ATOM 0 H TYR A 23 -5.786 7.483 6.249 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.163 9.482 4.113 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -8.081 8.515 6.267 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.474 9.558 4.915 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.968 6.169 5.533 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -9.450 8.571 3.037 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.501 4.199 4.169 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -9.989 6.602 1.675 1.00 0.00 H new ATOM 0 HH TYR A 23 -9.688 4.437 1.355 1.00 0.00 H new ATOM 306 N THR A 24 -6.198 11.542 5.540 1.00 0.00 N ATOM 307 CA THR A 24 -5.972 12.744 6.332 1.00 0.00 C ATOM 308 C THR A 24 -7.121 12.986 7.305 1.00 0.00 C ATOM 309 O THR A 24 -8.140 12.298 7.259 1.00 0.00 O ATOM 310 CB THR A 24 -5.804 13.985 5.435 1.00 0.00 C ATOM 311 OG1 THR A 24 -6.988 14.190 4.656 1.00 0.00 O ATOM 312 CG2 THR A 24 -4.605 13.827 4.512 1.00 0.00 C ATOM 0 H THR A 24 -6.419 11.718 4.560 1.00 0.00 H new ATOM 0 HA THR A 24 -5.052 12.584 6.894 1.00 0.00 H new ATOM 0 HB THR A 24 -5.637 14.850 6.077 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.279 15.122 4.742 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.506 14.715 3.888 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.701 13.700 5.108 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.747 12.952 3.877 1.00 0.00 H new ATOM 320 N GLU A 25 -6.950 13.969 8.183 1.00 0.00 N ATOM 321 CA GLU A 25 -7.974 14.301 9.167 1.00 0.00 C ATOM 322 C GLU A 25 -9.327 14.510 8.493 1.00 0.00 C ATOM 323 O GLU A 25 -10.352 14.026 8.971 1.00 0.00 O ATOM 324 CB GLU A 25 -7.579 15.558 9.944 1.00 0.00 C ATOM 325 CG GLU A 25 -6.313 15.392 10.767 1.00 0.00 C ATOM 326 CD GLU A 25 -6.395 14.226 11.734 1.00 0.00 C ATOM 327 OE1 GLU A 25 -6.314 13.068 11.273 1.00 0.00 O ATOM 328 OE2 GLU A 25 -6.540 14.471 12.949 1.00 0.00 O ATOM 0 H GLU A 25 -6.113 14.549 8.233 1.00 0.00 H new ATOM 0 HA GLU A 25 -8.058 13.466 9.862 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -7.441 16.380 9.242 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -8.398 15.838 10.606 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -5.465 15.245 10.098 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -6.124 16.309 11.325 1.00 0.00 H new ATOM 335 N ASN A 26 -9.321 15.236 7.380 1.00 0.00 N ATOM 336 CA ASN A 26 -10.548 15.512 6.641 1.00 0.00 C ATOM 337 C ASN A 26 -11.130 14.229 6.055 1.00 0.00 C ATOM 338 O ASN A 26 -12.345 14.035 6.041 1.00 0.00 O ATOM 339 CB ASN A 26 -10.278 16.520 5.522 1.00 0.00 C ATOM 340 CG ASN A 26 -11.499 17.356 5.190 1.00 0.00 C ATOM 341 OD1 ASN A 26 -12.552 17.211 5.811 1.00 0.00 O ATOM 342 ND2 ASN A 26 -11.363 18.237 4.206 1.00 0.00 N ATOM 0 H ASN A 26 -8.481 15.644 6.970 1.00 0.00 H new ATOM 0 HA ASN A 26 -11.274 15.935 7.335 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.461 17.177 5.818 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.951 15.988 4.628 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.150 18.828 3.938 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -10.471 18.323 3.718 1.00 0.00 H new ATOM 349 N GLY A 27 -10.252 13.354 5.572 1.00 0.00 N ATOM 350 CA GLY A 27 -10.697 12.101 4.992 1.00 0.00 C ATOM 351 C GLY A 27 -10.109 11.857 3.616 1.00 0.00 C ATOM 352 O GLY A 27 -10.612 11.030 2.857 1.00 0.00 O ATOM 0 H GLY A 27 -9.241 13.491 5.572 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -10.420 11.280 5.653 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -11.785 12.102 4.924 1.00 0.00 H new ATOM 356 N GLU A 28 -9.041 12.580 3.294 1.00 0.00 N ATOM 357 CA GLU A 28 -8.386 12.439 1.999 1.00 0.00 C ATOM 358 C GLU A 28 -7.376 11.296 2.022 1.00 0.00 C ATOM 359 O GLU A 28 -6.436 11.298 2.817 1.00 0.00 O ATOM 360 CB GLU A 28 -7.686 13.744 1.612 1.00 0.00 C ATOM 361 CG GLU A 28 -8.543 14.981 1.826 1.00 0.00 C ATOM 362 CD GLU A 28 -8.180 16.112 0.883 1.00 0.00 C ATOM 363 OE1 GLU A 28 -8.129 15.872 -0.341 1.00 0.00 O ATOM 364 OE2 GLU A 28 -7.947 17.238 1.371 1.00 0.00 O ATOM 0 H GLU A 28 -8.611 13.269 3.912 1.00 0.00 H new ATOM 0 HA GLU A 28 -9.151 12.211 1.257 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -6.770 13.842 2.195 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -7.393 13.692 0.563 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -9.592 14.720 1.688 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -8.432 15.322 2.856 1.00 0.00 H new ATOM 371 N VAL A 29 -7.578 10.318 1.144 1.00 0.00 N ATOM 372 CA VAL A 29 -6.686 9.168 1.062 1.00 0.00 C ATOM 373 C VAL A 29 -5.390 9.527 0.344 1.00 0.00 C ATOM 374 O VAL A 29 -5.408 9.983 -0.799 1.00 0.00 O ATOM 375 CB VAL A 29 -7.356 7.989 0.331 1.00 0.00 C ATOM 376 CG1 VAL A 29 -7.562 8.321 -1.140 1.00 0.00 C ATOM 377 CG2 VAL A 29 -6.527 6.724 0.489 1.00 0.00 C ATOM 0 H VAL A 29 -8.352 10.300 0.480 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.460 8.870 2.086 1.00 0.00 H new ATOM 0 HB VAL A 29 -8.334 7.814 0.780 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -8.036 7.477 -1.641 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.200 9.200 -1.229 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -6.598 8.524 -1.606 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.015 5.901 -0.034 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.535 6.884 0.067 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.436 6.478 1.547 1.00 0.00 H new ATOM 387 N TYR A 30 -4.267 9.318 1.022 1.00 0.00 N ATOM 388 CA TYR A 30 -2.961 9.622 0.450 1.00 0.00 C ATOM 389 C TYR A 30 -1.997 8.456 0.644 1.00 0.00 C ATOM 390 O TYR A 30 -2.285 7.512 1.381 1.00 0.00 O ATOM 391 CB TYR A 30 -2.384 10.887 1.087 1.00 0.00 C ATOM 392 CG TYR A 30 -2.173 10.772 2.579 1.00 0.00 C ATOM 393 CD1 TYR A 30 -3.242 10.868 3.461 1.00 0.00 C ATOM 394 CD2 TYR A 30 -0.904 10.566 3.108 1.00 0.00 C ATOM 395 CE1 TYR A 30 -3.054 10.764 4.826 1.00 0.00 C ATOM 396 CE2 TYR A 30 -0.707 10.459 4.471 1.00 0.00 C ATOM 397 CZ TYR A 30 -1.785 10.559 5.326 1.00 0.00 C ATOM 398 OH TYR A 30 -1.593 10.453 6.684 1.00 0.00 O ATOM 0 H TYR A 30 -4.235 8.939 1.969 1.00 0.00 H new ATOM 0 HA TYR A 30 -3.091 9.789 -0.619 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -1.432 11.121 0.611 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -3.055 11.723 0.887 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -4.237 11.027 3.073 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -0.058 10.488 2.442 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -3.896 10.843 5.498 1.00 0.00 H new ATOM 0 HE2 TYR A 30 0.286 10.298 4.865 1.00 0.00 H new ATOM 0 HH TYR A 30 -0.642 10.309 6.870 1.00 0.00 H new ATOM 408 N PHE A 31 -0.849 8.528 -0.022 1.00 0.00 N ATOM 409 CA PHE A 31 0.159 7.479 0.075 1.00 0.00 C ATOM 410 C PHE A 31 1.477 8.040 0.602 1.00 0.00 C ATOM 411 O PHE A 31 2.045 8.966 0.023 1.00 0.00 O ATOM 412 CB PHE A 31 0.379 6.825 -1.290 1.00 0.00 C ATOM 413 CG PHE A 31 -0.795 6.017 -1.764 1.00 0.00 C ATOM 414 CD1 PHE A 31 -1.836 6.620 -2.452 1.00 0.00 C ATOM 415 CD2 PHE A 31 -0.857 4.654 -1.523 1.00 0.00 C ATOM 416 CE1 PHE A 31 -2.917 5.879 -2.888 1.00 0.00 C ATOM 417 CE2 PHE A 31 -1.936 3.907 -1.957 1.00 0.00 C ATOM 418 CZ PHE A 31 -2.967 4.521 -2.642 1.00 0.00 C ATOM 0 H PHE A 31 -0.594 9.302 -0.635 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.202 6.726 0.776 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.596 7.600 -2.025 1.00 0.00 H new ATOM 0 HB3 PHE A 31 1.256 6.180 -1.238 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -1.802 7.681 -2.649 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -0.053 4.169 -0.990 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -3.723 6.361 -3.421 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -1.973 2.846 -1.761 1.00 0.00 H new ATOM 0 HZ PHE A 31 -3.810 3.940 -2.984 1.00 0.00 H new ATOM 428 N ILE A 32 1.956 7.471 1.703 1.00 0.00 N ATOM 429 CA ILE A 32 3.207 7.913 2.308 1.00 0.00 C ATOM 430 C ILE A 32 4.390 7.117 1.768 1.00 0.00 C ATOM 431 O ILE A 32 4.441 5.894 1.899 1.00 0.00 O ATOM 432 CB ILE A 32 3.169 7.778 3.842 1.00 0.00 C ATOM 433 CG1 ILE A 32 2.436 8.969 4.462 1.00 0.00 C ATOM 434 CG2 ILE A 32 4.581 7.669 4.398 1.00 0.00 C ATOM 435 CD1 ILE A 32 3.331 10.161 4.722 1.00 0.00 C ATOM 0 H ILE A 32 1.497 6.704 2.194 1.00 0.00 H new ATOM 0 HA ILE A 32 3.330 8.964 2.047 1.00 0.00 H new ATOM 0 HB ILE A 32 2.627 6.868 4.100 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.625 9.271 3.799 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.980 8.656 5.401 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.538 7.574 5.483 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.071 6.792 3.976 1.00 0.00 H new ATOM 0 HG23 ILE A 32 5.146 8.563 4.134 1.00 0.00 H new ATOM 0 HD11 ILE A 32 2.744 10.967 5.162 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.127 9.875 5.409 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.767 10.500 3.782 1.00 0.00 H new ATOM 447 N ASP A 33 5.341 7.819 1.161 1.00 0.00 N ATOM 448 CA ASP A 33 6.526 7.178 0.603 1.00 0.00 C ATOM 449 C ASP A 33 7.747 7.434 1.482 1.00 0.00 C ATOM 450 O ASP A 33 8.348 8.507 1.430 1.00 0.00 O ATOM 451 CB ASP A 33 6.788 7.688 -0.815 1.00 0.00 C ATOM 452 CG ASP A 33 8.086 7.157 -1.391 1.00 0.00 C ATOM 453 OD1 ASP A 33 9.099 7.148 -0.661 1.00 0.00 O ATOM 454 OD2 ASP A 33 8.089 6.751 -2.571 1.00 0.00 O ATOM 0 H ASP A 33 5.314 8.832 1.043 1.00 0.00 H new ATOM 0 HA ASP A 33 6.345 6.104 0.567 1.00 0.00 H new ATOM 0 HB2 ASP A 33 5.961 7.396 -1.462 1.00 0.00 H new ATOM 0 HB3 ASP A 33 6.817 8.778 -0.807 1.00 0.00 H new ATOM 459 N HIS A 34 8.107 6.441 2.289 1.00 0.00 N ATOM 460 CA HIS A 34 9.256 6.559 3.180 1.00 0.00 C ATOM 461 C HIS A 34 10.562 6.489 2.394 1.00 0.00 C ATOM 462 O HIS A 34 11.451 7.320 2.575 1.00 0.00 O ATOM 463 CB HIS A 34 9.224 5.454 4.237 1.00 0.00 C ATOM 464 CG HIS A 34 8.011 5.500 5.114 1.00 0.00 C ATOM 465 ND1 HIS A 34 8.053 5.887 6.437 1.00 0.00 N ATOM 466 CD2 HIS A 34 6.716 5.207 4.851 1.00 0.00 C ATOM 467 CE1 HIS A 34 6.837 5.828 6.950 1.00 0.00 C ATOM 468 NE2 HIS A 34 6.007 5.419 6.008 1.00 0.00 N ATOM 0 H HIS A 34 7.620 5.546 2.344 1.00 0.00 H new ATOM 0 HA HIS A 34 9.202 7.528 3.676 1.00 0.00 H new ATOM 0 HB2 HIS A 34 9.266 4.485 3.739 1.00 0.00 H new ATOM 0 HB3 HIS A 34 10.115 5.532 4.859 1.00 0.00 H new ATOM 0 HD2 HIS A 34 6.315 4.869 3.907 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.568 6.073 7.967 1.00 0.00 H new ATOM 0 HE2 HIS A 34 5.003 5.283 6.121 1.00 0.00 H new ATOM 476 N ASN A 35 10.670 5.492 1.522 1.00 0.00 N ATOM 477 CA ASN A 35 11.868 5.314 0.710 1.00 0.00 C ATOM 478 C ASN A 35 12.447 6.662 0.291 1.00 0.00 C ATOM 479 O ASN A 35 13.660 6.808 0.134 1.00 0.00 O ATOM 480 CB ASN A 35 11.549 4.476 -0.530 1.00 0.00 C ATOM 481 CG ASN A 35 10.301 4.956 -1.246 1.00 0.00 C ATOM 482 OD1 ASN A 35 10.381 5.678 -2.240 1.00 0.00 O ATOM 483 ND2 ASN A 35 9.139 4.555 -0.743 1.00 0.00 N ATOM 0 H ASN A 35 9.943 4.795 1.360 1.00 0.00 H new ATOM 0 HA ASN A 35 12.611 4.791 1.313 1.00 0.00 H new ATOM 0 HB2 ASN A 35 12.395 4.511 -1.217 1.00 0.00 H new ATOM 0 HB3 ASN A 35 11.419 3.434 -0.238 1.00 0.00 H new ATOM 0 HD21 ASN A 35 8.266 4.845 -1.183 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.120 3.957 0.083 1.00 0.00 H new ATOM 490 N THR A 36 11.572 7.646 0.112 1.00 0.00 N ATOM 491 CA THR A 36 11.995 8.982 -0.288 1.00 0.00 C ATOM 492 C THR A 36 11.418 10.043 0.641 1.00 0.00 C ATOM 493 O THR A 36 11.748 11.225 0.533 1.00 0.00 O ATOM 494 CB THR A 36 11.570 9.296 -1.735 1.00 0.00 C ATOM 495 OG1 THR A 36 10.143 9.248 -1.847 1.00 0.00 O ATOM 496 CG2 THR A 36 12.194 8.309 -2.709 1.00 0.00 C ATOM 0 H THR A 36 10.565 7.543 0.238 1.00 0.00 H new ATOM 0 HA THR A 36 13.083 9.001 -0.224 1.00 0.00 H new ATOM 0 HB THR A 36 11.920 10.298 -1.984 1.00 0.00 H new ATOM 0 HG1 THR A 36 9.776 8.699 -1.122 1.00 0.00 H new ATOM 0 HG21 THR A 36 11.879 8.551 -3.724 1.00 0.00 H new ATOM 0 HG22 THR A 36 13.280 8.369 -2.642 1.00 0.00 H new ATOM 0 HG23 THR A 36 11.870 7.298 -2.460 1.00 0.00 H new ATOM 504 N LYS A 37 10.555 9.616 1.557 1.00 0.00 N ATOM 505 CA LYS A 37 9.933 10.529 2.508 1.00 0.00 C ATOM 506 C LYS A 37 9.088 11.573 1.786 1.00 0.00 C ATOM 507 O LYS A 37 9.165 12.765 2.085 1.00 0.00 O ATOM 508 CB LYS A 37 11.002 11.220 3.357 1.00 0.00 C ATOM 509 CG LYS A 37 11.633 10.312 4.398 1.00 0.00 C ATOM 510 CD LYS A 37 10.757 10.187 5.633 1.00 0.00 C ATOM 511 CE LYS A 37 11.218 9.049 6.531 1.00 0.00 C ATOM 512 NZ LYS A 37 10.792 9.250 7.944 1.00 0.00 N ATOM 0 H LYS A 37 10.270 8.642 1.661 1.00 0.00 H new ATOM 0 HA LYS A 37 9.281 9.947 3.160 1.00 0.00 H new ATOM 0 HB2 LYS A 37 11.783 11.604 2.701 1.00 0.00 H new ATOM 0 HB3 LYS A 37 10.556 12.079 3.859 1.00 0.00 H new ATOM 0 HG2 LYS A 37 11.800 9.325 3.968 1.00 0.00 H new ATOM 0 HG3 LYS A 37 12.609 10.705 4.681 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.777 11.123 6.191 1.00 0.00 H new ATOM 0 HD3 LYS A 37 9.723 10.018 5.331 1.00 0.00 H new ATOM 0 HE2 LYS A 37 10.814 8.107 6.160 1.00 0.00 H new ATOM 0 HE3 LYS A 37 12.304 8.969 6.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 11.125 8.454 8.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.198 10.136 8.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 9.754 9.301 7.990 1.00 0.00 H new ATOM 526 N THR A 38 8.278 11.119 0.834 1.00 0.00 N ATOM 527 CA THR A 38 7.418 12.013 0.070 1.00 0.00 C ATOM 528 C THR A 38 5.961 11.574 0.147 1.00 0.00 C ATOM 529 O THR A 38 5.666 10.409 0.417 1.00 0.00 O ATOM 530 CB THR A 38 7.846 12.077 -1.408 1.00 0.00 C ATOM 531 OG1 THR A 38 9.258 11.864 -1.519 1.00 0.00 O ATOM 532 CG2 THR A 38 7.482 13.422 -2.019 1.00 0.00 C ATOM 0 H THR A 38 8.200 10.136 0.574 1.00 0.00 H new ATOM 0 HA THR A 38 7.519 13.004 0.513 1.00 0.00 H new ATOM 0 HB THR A 38 7.317 11.294 -1.951 1.00 0.00 H new ATOM 0 HG1 THR A 38 9.436 10.908 -1.644 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.794 13.444 -3.063 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.404 13.569 -1.959 1.00 0.00 H new ATOM 0 HG23 THR A 38 7.987 14.218 -1.473 1.00 0.00 H new ATOM 540 N THR A 39 5.051 12.513 -0.093 1.00 0.00 N ATOM 541 CA THR A 39 3.623 12.222 -0.050 1.00 0.00 C ATOM 542 C THR A 39 2.973 12.460 -1.408 1.00 0.00 C ATOM 543 O THR A 39 3.280 13.437 -2.091 1.00 0.00 O ATOM 544 CB THR A 39 2.906 13.082 1.007 1.00 0.00 C ATOM 545 OG1 THR A 39 3.579 14.337 1.157 1.00 0.00 O ATOM 546 CG2 THR A 39 2.858 12.364 2.347 1.00 0.00 C ATOM 0 H THR A 39 5.277 13.481 -0.319 1.00 0.00 H new ATOM 0 HA THR A 39 3.523 11.171 0.219 1.00 0.00 H new ATOM 0 HB THR A 39 1.885 13.256 0.669 1.00 0.00 H new ATOM 0 HG1 THR A 39 3.116 14.878 1.830 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.347 12.991 3.078 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.319 11.423 2.236 1.00 0.00 H new ATOM 0 HG23 THR A 39 3.873 12.163 2.689 1.00 0.00 H new ATOM 554 N SER A 40 2.073 11.561 -1.794 1.00 0.00 N ATOM 555 CA SER A 40 1.381 11.672 -3.073 1.00 0.00 C ATOM 556 C SER A 40 -0.113 11.415 -2.906 1.00 0.00 C ATOM 557 O SER A 40 -0.543 10.790 -1.936 1.00 0.00 O ATOM 558 CB SER A 40 1.970 10.685 -4.082 1.00 0.00 C ATOM 559 OG SER A 40 1.744 11.120 -5.412 1.00 0.00 O ATOM 0 H SER A 40 1.806 10.748 -1.239 1.00 0.00 H new ATOM 0 HA SER A 40 1.518 12.687 -3.446 1.00 0.00 H new ATOM 0 HB2 SER A 40 3.041 10.578 -3.908 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.523 9.701 -3.937 1.00 0.00 H new ATOM 0 HG SER A 40 2.131 10.473 -6.038 1.00 0.00 H new ATOM 565 N TRP A 41 -0.900 11.903 -3.858 1.00 0.00 N ATOM 566 CA TRP A 41 -2.348 11.727 -3.818 1.00 0.00 C ATOM 567 C TRP A 41 -2.759 10.433 -4.513 1.00 0.00 C ATOM 568 O TRP A 41 -3.750 9.805 -4.140 1.00 0.00 O ATOM 569 CB TRP A 41 -3.045 12.918 -4.476 1.00 0.00 C ATOM 570 CG TRP A 41 -3.064 14.145 -3.616 1.00 0.00 C ATOM 571 CD1 TRP A 41 -2.512 15.360 -3.910 1.00 0.00 C ATOM 572 CD2 TRP A 41 -3.662 14.276 -2.322 1.00 0.00 C ATOM 573 NE1 TRP A 41 -2.732 16.238 -2.876 1.00 0.00 N ATOM 574 CE2 TRP A 41 -3.435 15.598 -1.890 1.00 0.00 C ATOM 575 CE3 TRP A 41 -4.368 13.407 -1.487 1.00 0.00 C ATOM 576 CZ2 TRP A 41 -3.889 16.067 -0.661 1.00 0.00 C ATOM 577 CZ3 TRP A 41 -4.818 13.874 -0.267 1.00 0.00 C ATOM 578 CH2 TRP A 41 -4.578 15.194 0.137 1.00 0.00 C ATOM 0 H TRP A 41 -0.561 12.423 -4.667 1.00 0.00 H new ATOM 0 HA TRP A 41 -2.653 11.668 -2.773 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -2.543 13.149 -5.416 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -4.070 12.640 -4.722 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -1.981 15.595 -4.821 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -2.422 17.209 -2.847 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -4.559 12.388 -1.790 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -3.704 17.084 -0.348 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -5.364 13.210 0.387 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -4.944 15.529 1.096 1.00 0.00 H new ATOM 589 N LEU A 42 -1.991 10.041 -5.523 1.00 0.00 N ATOM 590 CA LEU A 42 -2.276 8.820 -6.271 1.00 0.00 C ATOM 591 C LEU A 42 -1.455 7.651 -5.737 1.00 0.00 C ATOM 592 O LEU A 42 -0.542 7.837 -4.932 1.00 0.00 O ATOM 593 CB LEU A 42 -1.981 9.029 -7.757 1.00 0.00 C ATOM 594 CG LEU A 42 -2.928 9.969 -8.504 1.00 0.00 C ATOM 595 CD1 LEU A 42 -2.273 10.487 -9.775 1.00 0.00 C ATOM 596 CD2 LEU A 42 -4.237 9.263 -8.826 1.00 0.00 C ATOM 0 H LEU A 42 -1.167 10.550 -5.843 1.00 0.00 H new ATOM 0 HA LEU A 42 -3.333 8.584 -6.146 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -0.966 9.415 -7.855 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -2.001 8.058 -8.251 1.00 0.00 H new ATOM 0 HG LEU A 42 -3.147 10.820 -7.859 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -2.962 11.154 -10.293 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.364 11.031 -9.520 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -2.024 9.648 -10.424 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -4.898 9.947 -9.357 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -4.037 8.393 -9.451 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -4.715 8.942 -7.900 1.00 0.00 H new ATOM 608 N ASP A 43 -1.785 6.447 -6.191 1.00 0.00 N ATOM 609 CA ASP A 43 -1.076 5.247 -5.762 1.00 0.00 C ATOM 610 C ASP A 43 0.154 5.003 -6.630 1.00 0.00 C ATOM 611 O ASP A 43 0.149 5.240 -7.838 1.00 0.00 O ATOM 612 CB ASP A 43 -2.005 4.033 -5.819 1.00 0.00 C ATOM 613 CG ASP A 43 -1.257 2.746 -6.107 1.00 0.00 C ATOM 614 OD1 ASP A 43 -1.085 2.414 -7.299 1.00 0.00 O ATOM 615 OD2 ASP A 43 -0.845 2.071 -5.141 1.00 0.00 O ATOM 0 H ASP A 43 -2.539 6.276 -6.856 1.00 0.00 H new ATOM 0 HA ASP A 43 -0.748 5.396 -4.733 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -2.533 3.938 -4.870 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -2.759 4.192 -6.590 1.00 0.00 H new