USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=8 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 -21:sc= 0.695 USER MOD Set 1.2: A 38 THR OG1 : rot 93:sc= 0.595 USER MOD Set 2.1: A 18 ASN : amide:sc= -2.98! C(o=-14!,f=-16!) USER MOD Set 2.2: A 35 ASN : amide:sc= -10.9! C(o=-14!,f=-10!) 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 120:sc= 0.297 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 HIS : no HD1:sc= -1.67 X(o=-1.7,f=-1.7) USER MOD Single : A 37 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.012) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= -0.0346 USER MOD ----------------------------------------------------------------- ATOM 157 N LEU A 15 0.725 -3.002 -1.599 1.00 0.00 N ATOM 158 CA LEU A 15 1.759 -1.986 -1.431 1.00 0.00 C ATOM 159 C LEU A 15 3.023 -2.589 -0.828 1.00 0.00 C ATOM 160 O LEU A 15 2.990 -3.627 -0.166 1.00 0.00 O ATOM 161 CB LEU A 15 1.246 -0.852 -0.540 1.00 0.00 C ATOM 162 CG LEU A 15 0.298 0.147 -1.205 1.00 0.00 C ATOM 163 CD1 LEU A 15 -0.676 0.717 -0.185 1.00 0.00 C ATOM 164 CD2 LEU A 15 1.084 1.263 -1.877 1.00 0.00 C ATOM 0 HA LEU A 15 2.004 -1.586 -2.415 1.00 0.00 H new ATOM 0 HB2 LEU A 15 0.735 -1.292 0.316 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.105 -0.305 -0.152 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.274 -0.378 -1.970 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.343 1.426 -0.675 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.263 -0.092 0.250 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.121 1.226 0.603 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.393 1.964 -2.345 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.683 1.786 -1.131 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.740 0.839 -2.637 1.00 0.00 H new ATOM 176 N PRO A 16 4.165 -1.924 -1.058 1.00 0.00 N ATOM 177 CA PRO A 16 5.461 -2.375 -0.544 1.00 0.00 C ATOM 178 C PRO A 16 5.567 -2.229 0.971 1.00 0.00 C ATOM 179 O PRO A 16 4.560 -2.059 1.658 1.00 0.00 O ATOM 180 CB PRO A 16 6.461 -1.450 -1.241 1.00 0.00 C ATOM 181 CG PRO A 16 5.682 -0.220 -1.558 1.00 0.00 C ATOM 182 CD PRO A 16 4.278 -0.680 -1.838 1.00 0.00 C ATOM 0 HA PRO A 16 5.631 -3.434 -0.740 1.00 0.00 H new ATOM 0 HB2 PRO A 16 7.310 -1.226 -0.595 1.00 0.00 H new ATOM 0 HB3 PRO A 16 6.861 -1.909 -2.145 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.704 0.482 -0.724 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.103 0.297 -2.421 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.542 0.060 -1.523 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.117 -0.856 -2.902 1.00 0.00 H new ATOM 190 N GLU A 17 6.792 -2.296 1.483 1.00 0.00 N ATOM 191 CA GLU A 17 7.027 -2.172 2.917 1.00 0.00 C ATOM 192 C GLU A 17 7.519 -0.770 3.267 1.00 0.00 C ATOM 193 O GLU A 17 7.496 -0.366 4.429 1.00 0.00 O ATOM 194 CB GLU A 17 8.047 -3.213 3.381 1.00 0.00 C ATOM 195 CG GLU A 17 9.419 -3.045 2.750 1.00 0.00 C ATOM 196 CD GLU A 17 10.270 -4.295 2.862 1.00 0.00 C ATOM 197 OE1 GLU A 17 9.754 -5.392 2.560 1.00 0.00 O ATOM 198 OE2 GLU A 17 11.451 -4.177 3.250 1.00 0.00 O ATOM 0 H GLU A 17 7.636 -2.435 0.927 1.00 0.00 H new ATOM 0 HA GLU A 17 6.082 -2.346 3.431 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.145 -3.155 4.465 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.669 -4.209 3.148 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.301 -2.783 1.698 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.936 -2.214 3.230 1.00 0.00 H new ATOM 205 N ASN A 18 7.963 -0.034 2.253 1.00 0.00 N ATOM 206 CA ASN A 18 8.462 1.321 2.454 1.00 0.00 C ATOM 207 C ASN A 18 7.380 2.351 2.140 1.00 0.00 C ATOM 208 O ASN A 18 7.678 3.508 1.846 1.00 0.00 O ATOM 209 CB ASN A 18 9.689 1.571 1.575 1.00 0.00 C ATOM 210 CG ASN A 18 9.611 0.836 0.251 1.00 0.00 C ATOM 211 OD1 ASN A 18 9.377 -0.372 0.212 1.00 0.00 O ATOM 212 ND2 ASN A 18 9.809 1.563 -0.842 1.00 0.00 N ATOM 0 H ASN A 18 7.987 -0.353 1.285 1.00 0.00 H new ATOM 0 HA ASN A 18 8.746 1.425 3.501 1.00 0.00 H new ATOM 0 HB2 ASN A 18 9.787 2.640 1.389 1.00 0.00 H new ATOM 0 HB3 ASN A 18 10.586 1.257 2.110 1.00 0.00 H new ATOM 0 HD21 ASN A 18 9.770 1.123 -1.761 1.00 0.00 H new ATOM 0 HD22 ASN A 18 10.000 2.562 -0.762 1.00 0.00 H new ATOM 219 N TRP A 19 6.125 1.920 2.205 1.00 0.00 N ATOM 220 CA TRP A 19 4.999 2.805 1.928 1.00 0.00 C ATOM 221 C TRP A 19 3.891 2.613 2.957 1.00 0.00 C ATOM 222 O TRP A 19 3.804 1.567 3.600 1.00 0.00 O ATOM 223 CB TRP A 19 4.456 2.548 0.521 1.00 0.00 C ATOM 224 CG TRP A 19 5.351 3.065 -0.564 1.00 0.00 C ATOM 225 CD1 TRP A 19 6.604 2.620 -0.875 1.00 0.00 C ATOM 226 CD2 TRP A 19 5.062 4.127 -1.480 1.00 0.00 C ATOM 227 NE1 TRP A 19 7.111 3.340 -1.929 1.00 0.00 N ATOM 228 CE2 TRP A 19 6.184 4.270 -2.320 1.00 0.00 C ATOM 229 CE3 TRP A 19 3.963 4.968 -1.675 1.00 0.00 C ATOM 230 CZ2 TRP A 19 6.237 5.222 -3.335 1.00 0.00 C ATOM 231 CZ3 TRP A 19 4.018 5.912 -2.683 1.00 0.00 C ATOM 232 CH2 TRP A 19 5.148 6.033 -3.503 1.00 0.00 C ATOM 0 H TRP A 19 5.862 0.965 2.447 1.00 0.00 H new ATOM 0 HA TRP A 19 5.353 3.834 1.990 1.00 0.00 H new ATOM 0 HB2 TRP A 19 4.313 1.476 0.385 1.00 0.00 H new ATOM 0 HB3 TRP A 19 3.476 3.015 0.427 1.00 0.00 H new ATOM 0 HD1 TRP A 19 7.121 1.819 -0.367 1.00 0.00 H new ATOM 0 HE1 TRP A 19 8.029 3.204 -2.352 1.00 0.00 H new ATOM 0 HE3 TRP A 19 3.087 4.882 -1.050 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 7.107 5.317 -3.967 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 3.175 6.568 -2.842 1.00 0.00 H new ATOM 0 HH2 TRP A 19 5.159 6.781 -4.282 1.00 0.00 H new ATOM 243 N GLU A 20 3.045 3.628 3.107 1.00 0.00 N ATOM 244 CA GLU A 20 1.943 3.569 4.059 1.00 0.00 C ATOM 245 C GLU A 20 0.771 4.427 3.589 1.00 0.00 C ATOM 246 O GLU A 20 0.869 5.652 3.534 1.00 0.00 O ATOM 247 CB GLU A 20 2.407 4.034 5.441 1.00 0.00 C ATOM 248 CG GLU A 20 1.651 3.385 6.588 1.00 0.00 C ATOM 249 CD GLU A 20 2.457 3.348 7.871 1.00 0.00 C ATOM 250 OE1 GLU A 20 3.575 2.792 7.855 1.00 0.00 O ATOM 251 OE2 GLU A 20 1.969 3.876 8.893 1.00 0.00 O ATOM 0 H GLU A 20 3.102 4.500 2.581 1.00 0.00 H new ATOM 0 HA GLU A 20 1.610 2.533 4.125 1.00 0.00 H new ATOM 0 HB2 GLU A 20 3.470 3.818 5.550 1.00 0.00 H new ATOM 0 HB3 GLU A 20 2.293 5.116 5.508 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.724 3.931 6.762 1.00 0.00 H new ATOM 0 HG3 GLU A 20 1.375 2.369 6.307 1.00 0.00 H new ATOM 258 N MET A 21 -0.335 3.773 3.251 1.00 0.00 N ATOM 259 CA MET A 21 -1.526 4.475 2.786 1.00 0.00 C ATOM 260 C MET A 21 -2.407 4.887 3.960 1.00 0.00 C ATOM 261 O MET A 21 -2.882 4.041 4.718 1.00 0.00 O ATOM 262 CB MET A 21 -2.320 3.592 1.821 1.00 0.00 C ATOM 263 CG MET A 21 -3.514 4.297 1.196 1.00 0.00 C ATOM 264 SD MET A 21 -4.235 3.363 -0.167 1.00 0.00 S ATOM 265 CE MET A 21 -5.093 2.069 0.725 1.00 0.00 C ATOM 0 H MET A 21 -0.432 2.758 3.290 1.00 0.00 H new ATOM 0 HA MET A 21 -1.206 5.376 2.262 1.00 0.00 H new ATOM 0 HB2 MET A 21 -1.657 3.246 1.028 1.00 0.00 H new ATOM 0 HB3 MET A 21 -2.669 2.707 2.354 1.00 0.00 H new ATOM 0 HG2 MET A 21 -4.274 4.463 1.960 1.00 0.00 H new ATOM 0 HG3 MET A 21 -3.204 5.278 0.836 1.00 0.00 H new ATOM 0 HE1 MET A 21 -5.591 1.407 0.016 1.00 0.00 H new ATOM 0 HE2 MET A 21 -4.377 1.497 1.314 1.00 0.00 H new ATOM 0 HE3 MET A 21 -5.835 2.514 1.388 1.00 0.00 H new ATOM 275 N ALA A 22 -2.622 6.190 4.105 1.00 0.00 N ATOM 276 CA ALA A 22 -3.448 6.713 5.186 1.00 0.00 C ATOM 277 C ALA A 22 -4.289 7.894 4.713 1.00 0.00 C ATOM 278 O ALA A 22 -3.972 8.531 3.709 1.00 0.00 O ATOM 279 CB ALA A 22 -2.578 7.121 6.365 1.00 0.00 C ATOM 0 H ALA A 22 -2.235 6.903 3.487 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.127 5.922 5.506 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.208 7.510 7.165 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.026 6.254 6.727 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.876 7.892 6.049 1.00 0.00 H new ATOM 285 N TYR A 23 -5.362 8.180 5.442 1.00 0.00 N ATOM 286 CA TYR A 23 -6.250 9.282 5.094 1.00 0.00 C ATOM 287 C TYR A 23 -5.989 10.493 5.985 1.00 0.00 C ATOM 288 O TYR A 23 -5.635 10.354 7.156 1.00 0.00 O ATOM 289 CB TYR A 23 -7.711 8.847 5.221 1.00 0.00 C ATOM 290 CG TYR A 23 -8.040 7.595 4.441 1.00 0.00 C ATOM 291 CD1 TYR A 23 -7.480 6.371 4.787 1.00 0.00 C ATOM 292 CD2 TYR A 23 -8.909 7.635 3.359 1.00 0.00 C ATOM 293 CE1 TYR A 23 -7.777 5.223 4.077 1.00 0.00 C ATOM 294 CE2 TYR A 23 -9.213 6.492 2.644 1.00 0.00 C ATOM 295 CZ TYR A 23 -8.644 5.289 3.007 1.00 0.00 C ATOM 296 OH TYR A 23 -8.943 4.149 2.296 1.00 0.00 O ATOM 0 H TYR A 23 -5.638 7.664 6.277 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.050 9.564 4.060 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -7.942 8.680 6.273 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.354 9.658 4.878 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.801 6.316 5.625 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -9.355 8.575 3.071 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.333 4.280 4.359 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -9.892 6.540 1.806 1.00 0.00 H new ATOM 0 HH TYR A 23 -9.570 4.368 1.575 1.00 0.00 H new ATOM 306 N THR A 24 -6.168 11.684 5.421 1.00 0.00 N ATOM 307 CA THR A 24 -5.952 12.921 6.161 1.00 0.00 C ATOM 308 C THR A 24 -7.040 13.133 7.207 1.00 0.00 C ATOM 309 O THR A 24 -7.981 12.346 7.304 1.00 0.00 O ATOM 310 CB THR A 24 -5.915 14.140 5.220 1.00 0.00 C ATOM 311 OG1 THR A 24 -7.118 14.197 4.446 1.00 0.00 O ATOM 312 CG2 THR A 24 -4.712 14.072 4.292 1.00 0.00 C ATOM 0 H THR A 24 -6.462 11.818 4.454 1.00 0.00 H new ATOM 0 HA THR A 24 -4.987 12.827 6.659 1.00 0.00 H new ATOM 0 HB THR A 24 -5.832 15.040 5.830 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.584 15.040 4.628 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.708 14.943 3.637 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.797 14.058 4.883 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.768 13.166 3.689 1.00 0.00 H new ATOM 320 N GLU A 25 -6.905 14.201 7.987 1.00 0.00 N ATOM 321 CA GLU A 25 -7.878 14.515 9.026 1.00 0.00 C ATOM 322 C GLU A 25 -9.272 14.694 8.430 1.00 0.00 C ATOM 323 O GLU A 25 -10.269 14.283 9.023 1.00 0.00 O ATOM 324 CB GLU A 25 -7.466 15.783 9.776 1.00 0.00 C ATOM 325 CG GLU A 25 -8.480 16.234 10.813 1.00 0.00 C ATOM 326 CD GLU A 25 -8.324 15.510 12.136 1.00 0.00 C ATOM 327 OE1 GLU A 25 -7.402 15.864 12.901 1.00 0.00 O ATOM 328 OE2 GLU A 25 -9.122 14.589 12.407 1.00 0.00 O ATOM 0 H GLU A 25 -6.132 14.863 7.919 1.00 0.00 H new ATOM 0 HA GLU A 25 -7.905 13.680 9.726 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -6.509 15.609 10.268 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -7.313 16.587 9.056 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -8.375 17.307 10.976 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -9.486 16.067 10.428 1.00 0.00 H new ATOM 335 N ASN A 26 -9.331 15.310 7.254 1.00 0.00 N ATOM 336 CA ASN A 26 -10.602 15.545 6.578 1.00 0.00 C ATOM 337 C ASN A 26 -11.166 14.245 6.013 1.00 0.00 C ATOM 338 O ASN A 26 -12.375 14.018 6.038 1.00 0.00 O ATOM 339 CB ASN A 26 -10.424 16.568 5.454 1.00 0.00 C ATOM 340 CG ASN A 26 -10.425 17.995 5.965 1.00 0.00 C ATOM 341 OD1 ASN A 26 -11.428 18.702 5.864 1.00 0.00 O ATOM 342 ND2 ASN A 26 -9.298 18.427 6.518 1.00 0.00 N ATOM 0 H ASN A 26 -8.514 15.655 6.750 1.00 0.00 H new ATOM 0 HA ASN A 26 -11.307 15.938 7.310 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.487 16.372 4.933 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -11.225 16.446 4.725 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -9.240 19.379 6.880 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -8.491 17.807 6.581 1.00 0.00 H new ATOM 349 N GLY A 27 -10.280 13.393 5.504 1.00 0.00 N ATOM 350 CA GLY A 27 -10.709 12.126 4.941 1.00 0.00 C ATOM 351 C GLY A 27 -10.142 11.887 3.556 1.00 0.00 C ATOM 352 O GLY A 27 -10.708 11.129 2.770 1.00 0.00 O ATOM 0 H GLY A 27 -9.274 13.558 5.472 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -10.401 11.315 5.601 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -11.798 12.103 4.894 1.00 0.00 H new ATOM 356 N GLU A 28 -9.021 12.536 3.256 1.00 0.00 N ATOM 357 CA GLU A 28 -8.379 12.390 1.955 1.00 0.00 C ATOM 358 C GLU A 28 -7.352 11.262 1.977 1.00 0.00 C ATOM 359 O GLU A 28 -6.362 11.323 2.706 1.00 0.00 O ATOM 360 CB GLU A 28 -7.704 13.701 1.545 1.00 0.00 C ATOM 361 CG GLU A 28 -8.608 14.916 1.669 1.00 0.00 C ATOM 362 CD GLU A 28 -8.257 16.008 0.678 1.00 0.00 C ATOM 363 OE1 GLU A 28 -7.268 16.732 0.918 1.00 0.00 O ATOM 364 OE2 GLU A 28 -8.970 16.139 -0.339 1.00 0.00 O ATOM 0 H GLU A 28 -8.539 13.167 3.896 1.00 0.00 H new ATOM 0 HA GLU A 28 -9.149 12.142 1.225 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -6.819 13.853 2.163 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -7.362 13.617 0.513 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -9.643 14.611 1.516 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -8.539 15.314 2.682 1.00 0.00 H new ATOM 371 N VAL A 29 -7.597 10.231 1.174 1.00 0.00 N ATOM 372 CA VAL A 29 -6.695 9.088 1.101 1.00 0.00 C ATOM 373 C VAL A 29 -5.406 9.451 0.371 1.00 0.00 C ATOM 374 O VAL A 29 -5.436 9.911 -0.771 1.00 0.00 O ATOM 375 CB VAL A 29 -7.357 7.895 0.387 1.00 0.00 C ATOM 376 CG1 VAL A 29 -7.511 8.180 -1.099 1.00 0.00 C ATOM 377 CG2 VAL A 29 -6.552 6.624 0.614 1.00 0.00 C ATOM 0 H VAL A 29 -8.413 10.164 0.565 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.461 8.804 2.127 1.00 0.00 H new ATOM 0 HB VAL A 29 -8.351 7.748 0.809 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -7.981 7.326 -1.587 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.133 9.064 -1.237 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -6.529 8.355 -1.540 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.035 5.791 0.102 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.544 6.757 0.221 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.500 6.412 1.682 1.00 0.00 H new ATOM 387 N TYR A 30 -4.277 9.241 1.037 1.00 0.00 N ATOM 388 CA TYR A 30 -2.976 9.548 0.453 1.00 0.00 C ATOM 389 C TYR A 30 -1.994 8.403 0.679 1.00 0.00 C ATOM 390 O TYR A 30 -2.254 7.492 1.465 1.00 0.00 O ATOM 391 CB TYR A 30 -2.417 10.840 1.051 1.00 0.00 C ATOM 392 CG TYR A 30 -2.212 10.776 2.548 1.00 0.00 C ATOM 393 CD1 TYR A 30 -3.233 11.120 3.425 1.00 0.00 C ATOM 394 CD2 TYR A 30 -0.997 10.369 3.085 1.00 0.00 C ATOM 395 CE1 TYR A 30 -3.049 11.063 4.792 1.00 0.00 C ATOM 396 CE2 TYR A 30 -0.804 10.307 4.451 1.00 0.00 C ATOM 397 CZ TYR A 30 -1.833 10.656 5.301 1.00 0.00 C ATOM 398 OH TYR A 30 -1.647 10.597 6.663 1.00 0.00 O ATOM 0 H TYR A 30 -4.236 8.859 1.982 1.00 0.00 H new ATOM 0 HA TYR A 30 -3.110 9.681 -0.620 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -1.465 11.070 0.572 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -3.096 11.661 0.821 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -4.187 11.437 3.031 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -0.189 10.096 2.422 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -3.853 11.336 5.460 1.00 0.00 H new ATOM 0 HE2 TYR A 30 0.147 9.987 4.851 1.00 0.00 H new ATOM 0 HH TYR A 30 -0.736 10.290 6.856 1.00 0.00 H new ATOM 408 N PHE A 31 -0.863 8.457 -0.017 1.00 0.00 N ATOM 409 CA PHE A 31 0.160 7.426 0.106 1.00 0.00 C ATOM 410 C PHE A 31 1.462 8.012 0.644 1.00 0.00 C ATOM 411 O PHE A 31 1.972 9.004 0.121 1.00 0.00 O ATOM 412 CB PHE A 31 0.410 6.761 -1.249 1.00 0.00 C ATOM 413 CG PHE A 31 -0.751 5.943 -1.738 1.00 0.00 C ATOM 414 CD1 PHE A 31 -1.770 6.530 -2.472 1.00 0.00 C ATOM 415 CD2 PHE A 31 -0.824 4.586 -1.465 1.00 0.00 C ATOM 416 CE1 PHE A 31 -2.839 5.780 -2.922 1.00 0.00 C ATOM 417 CE2 PHE A 31 -1.892 3.831 -1.913 1.00 0.00 C ATOM 418 CZ PHE A 31 -2.900 4.428 -2.643 1.00 0.00 C ATOM 0 H PHE A 31 -0.632 9.204 -0.672 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.199 6.676 0.811 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.638 7.531 -1.986 1.00 0.00 H new ATOM 0 HB3 PHE A 31 1.289 6.121 -1.174 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -1.728 7.586 -2.695 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -0.037 4.113 -0.896 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -3.627 6.250 -3.492 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -1.938 2.775 -1.692 1.00 0.00 H new ATOM 0 HZ PHE A 31 -3.734 3.840 -2.995 1.00 0.00 H new ATOM 428 N ILE A 32 1.994 7.392 1.693 1.00 0.00 N ATOM 429 CA ILE A 32 3.236 7.852 2.302 1.00 0.00 C ATOM 430 C ILE A 32 4.432 7.069 1.771 1.00 0.00 C ATOM 431 O ILE A 32 4.496 5.847 1.906 1.00 0.00 O ATOM 432 CB ILE A 32 3.192 7.723 3.836 1.00 0.00 C ATOM 433 CG1 ILE A 32 2.440 8.906 4.448 1.00 0.00 C ATOM 434 CG2 ILE A 32 4.602 7.636 4.400 1.00 0.00 C ATOM 435 CD1 ILE A 32 3.321 10.104 4.726 1.00 0.00 C ATOM 0 H ILE A 32 1.584 6.571 2.138 1.00 0.00 H new ATOM 0 HA ILE A 32 3.347 8.903 2.037 1.00 0.00 H new ATOM 0 HB ILE A 32 2.661 6.807 4.094 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.638 9.204 3.773 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.972 8.586 5.379 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.555 7.545 5.485 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.107 6.764 3.984 1.00 0.00 H new ATOM 0 HG23 ILE A 32 5.156 8.536 4.135 1.00 0.00 H new ATOM 0 HD11 ILE A 32 2.721 10.904 5.159 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.109 9.822 5.425 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.769 10.450 3.795 1.00 0.00 H new ATOM 447 N ASP A 33 5.377 7.780 1.167 1.00 0.00 N ATOM 448 CA ASP A 33 6.573 7.152 0.618 1.00 0.00 C ATOM 449 C ASP A 33 7.786 7.427 1.502 1.00 0.00 C ATOM 450 O ASP A 33 8.373 8.508 1.450 1.00 0.00 O ATOM 451 CB ASP A 33 6.836 7.659 -0.801 1.00 0.00 C ATOM 452 CG ASP A 33 8.143 7.142 -1.368 1.00 0.00 C ATOM 453 OD1 ASP A 33 9.155 7.155 -0.636 1.00 0.00 O ATOM 454 OD2 ASP A 33 8.154 6.722 -2.544 1.00 0.00 O ATOM 0 H ASP A 33 5.338 8.792 1.045 1.00 0.00 H new ATOM 0 HA ASP A 33 6.405 6.075 0.586 1.00 0.00 H new ATOM 0 HB2 ASP A 33 6.016 7.354 -1.451 1.00 0.00 H new ATOM 0 HB3 ASP A 33 6.851 8.749 -0.797 1.00 0.00 H new ATOM 459 N HIS A 34 8.155 6.441 2.314 1.00 0.00 N ATOM 460 CA HIS A 34 9.298 6.577 3.211 1.00 0.00 C ATOM 461 C HIS A 34 10.609 6.529 2.431 1.00 0.00 C ATOM 462 O HIS A 34 11.494 7.359 2.635 1.00 0.00 O ATOM 463 CB HIS A 34 9.279 5.471 4.266 1.00 0.00 C ATOM 464 CG HIS A 34 8.069 5.507 5.149 1.00 0.00 C ATOM 465 ND1 HIS A 34 8.111 5.909 6.467 1.00 0.00 N ATOM 466 CD2 HIS A 34 6.778 5.188 4.895 1.00 0.00 C ATOM 467 CE1 HIS A 34 6.899 5.835 6.986 1.00 0.00 C ATOM 468 NE2 HIS A 34 6.071 5.401 6.053 1.00 0.00 N ATOM 0 H HIS A 34 7.680 5.540 2.369 1.00 0.00 H new ATOM 0 HA HIS A 34 9.226 7.544 3.708 1.00 0.00 H new ATOM 0 HB2 HIS A 34 9.326 4.503 3.767 1.00 0.00 H new ATOM 0 HB3 HIS A 34 10.173 5.554 4.884 1.00 0.00 H new ATOM 0 HD2 HIS A 34 6.379 4.832 3.957 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.630 6.087 8.001 1.00 0.00 H new ATOM 0 HE2 HIS A 34 5.070 5.249 6.173 1.00 0.00 H new ATOM 476 N ASN A 35 10.725 5.552 1.537 1.00 0.00 N ATOM 477 CA ASN A 35 11.928 5.396 0.728 1.00 0.00 C ATOM 478 C ASN A 35 12.481 6.755 0.308 1.00 0.00 C ATOM 479 O ASN A 35 13.689 6.919 0.131 1.00 0.00 O ATOM 480 CB ASN A 35 11.628 4.550 -0.511 1.00 0.00 C ATOM 481 CG ASN A 35 10.353 4.979 -1.209 1.00 0.00 C ATOM 482 OD1 ASN A 35 10.390 5.712 -2.198 1.00 0.00 O ATOM 483 ND2 ASN A 35 9.215 4.523 -0.697 1.00 0.00 N ATOM 0 H ASN A 35 10.001 4.857 1.355 1.00 0.00 H new ATOM 0 HA ASN A 35 12.680 4.889 1.333 1.00 0.00 H new ATOM 0 HB2 ASN A 35 12.463 4.623 -1.208 1.00 0.00 H new ATOM 0 HB3 ASN A 35 11.545 3.503 -0.221 1.00 0.00 H new ATOM 0 HD21 ASN A 35 8.325 4.778 -1.125 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.231 3.918 0.124 1.00 0.00 H new ATOM 490 N THR A 36 11.589 7.728 0.149 1.00 0.00 N ATOM 491 CA THR A 36 11.987 9.072 -0.250 1.00 0.00 C ATOM 492 C THR A 36 11.400 10.120 0.688 1.00 0.00 C ATOM 493 O THR A 36 11.708 11.307 0.579 1.00 0.00 O ATOM 494 CB THR A 36 11.544 9.383 -1.692 1.00 0.00 C ATOM 495 OG1 THR A 36 10.119 9.280 -1.800 1.00 0.00 O ATOM 496 CG2 THR A 36 12.202 8.430 -2.679 1.00 0.00 C ATOM 0 H THR A 36 10.586 7.610 0.291 1.00 0.00 H new ATOM 0 HA THR A 36 13.075 9.110 -0.196 1.00 0.00 H new ATOM 0 HB THR A 36 11.854 10.400 -1.932 1.00 0.00 H new ATOM 0 HG1 THR A 36 9.775 8.727 -1.068 1.00 0.00 H new ATOM 0 HG21 THR A 36 11.874 8.670 -3.690 1.00 0.00 H new ATOM 0 HG22 THR A 36 13.285 8.532 -2.616 1.00 0.00 H new ATOM 0 HG23 THR A 36 11.919 7.405 -2.439 1.00 0.00 H new ATOM 504 N LYS A 37 10.554 9.675 1.610 1.00 0.00 N ATOM 505 CA LYS A 37 9.924 10.575 2.569 1.00 0.00 C ATOM 506 C LYS A 37 9.058 11.609 1.858 1.00 0.00 C ATOM 507 O LYS A 37 9.152 12.807 2.131 1.00 0.00 O ATOM 508 CB LYS A 37 10.989 11.279 3.414 1.00 0.00 C ATOM 509 CG LYS A 37 11.674 10.365 4.415 1.00 0.00 C ATOM 510 CD LYS A 37 10.830 10.173 5.663 1.00 0.00 C ATOM 511 CE LYS A 37 10.979 11.343 6.623 1.00 0.00 C ATOM 512 NZ LYS A 37 12.259 11.278 7.382 1.00 0.00 N ATOM 0 H LYS A 37 10.288 8.696 1.714 1.00 0.00 H new ATOM 0 HA LYS A 37 9.285 9.980 3.222 1.00 0.00 H new ATOM 0 HB2 LYS A 37 11.741 11.707 2.752 1.00 0.00 H new ATOM 0 HB3 LYS A 37 10.526 12.108 3.949 1.00 0.00 H new ATOM 0 HG2 LYS A 37 11.867 9.397 3.953 1.00 0.00 H new ATOM 0 HG3 LYS A 37 12.641 10.785 4.690 1.00 0.00 H new ATOM 0 HD2 LYS A 37 9.783 10.063 5.382 1.00 0.00 H new ATOM 0 HD3 LYS A 37 11.124 9.251 6.164 1.00 0.00 H new ATOM 0 HE2 LYS A 37 10.935 12.278 6.065 1.00 0.00 H new ATOM 0 HE3 LYS A 37 10.142 11.348 7.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.285 12.044 8.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 12.329 10.361 7.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 13.058 11.384 6.725 1.00 0.00 H new ATOM 526 N THR A 38 8.214 11.140 0.945 1.00 0.00 N ATOM 527 CA THR A 38 7.331 12.025 0.195 1.00 0.00 C ATOM 528 C THR A 38 5.873 11.605 0.348 1.00 0.00 C ATOM 529 O THR A 38 5.578 10.503 0.812 1.00 0.00 O ATOM 530 CB THR A 38 7.693 12.042 -1.302 1.00 0.00 C ATOM 531 OG1 THR A 38 9.116 12.040 -1.462 1.00 0.00 O ATOM 532 CG2 THR A 38 7.103 13.266 -1.987 1.00 0.00 C ATOM 0 H THR A 38 8.123 10.152 0.707 1.00 0.00 H new ATOM 0 HA THR A 38 7.464 13.026 0.605 1.00 0.00 H new ATOM 0 HB THR A 38 7.274 11.148 -1.765 1.00 0.00 H new ATOM 0 HG1 THR A 38 9.433 11.118 -1.555 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.372 13.257 -3.043 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.018 13.250 -1.889 1.00 0.00 H new ATOM 0 HG23 THR A 38 7.497 14.169 -1.520 1.00 0.00 H new ATOM 540 N THR A 39 4.963 12.491 -0.045 1.00 0.00 N ATOM 541 CA THR A 39 3.535 12.213 0.049 1.00 0.00 C ATOM 542 C THR A 39 2.843 12.427 -1.292 1.00 0.00 C ATOM 543 O THR A 39 2.999 13.474 -1.921 1.00 0.00 O ATOM 544 CB THR A 39 2.859 13.101 1.111 1.00 0.00 C ATOM 545 OG1 THR A 39 3.485 14.388 1.144 1.00 0.00 O ATOM 546 CG2 THR A 39 2.940 12.456 2.486 1.00 0.00 C ATOM 0 H THR A 39 5.190 13.407 -0.431 1.00 0.00 H new ATOM 0 HA THR A 39 3.435 11.168 0.343 1.00 0.00 H new ATOM 0 HB THR A 39 1.809 13.216 0.842 1.00 0.00 H new ATOM 0 HG1 THR A 39 3.048 14.947 1.820 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.456 13.101 3.220 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.437 11.489 2.465 1.00 0.00 H new ATOM 0 HG23 THR A 39 3.985 12.315 2.761 1.00 0.00 H new ATOM 554 N SER A 40 2.078 11.430 -1.725 1.00 0.00 N ATOM 555 CA SER A 40 1.365 11.509 -2.994 1.00 0.00 C ATOM 556 C SER A 40 -0.136 11.336 -2.785 1.00 0.00 C ATOM 557 O SER A 40 -0.579 10.890 -1.726 1.00 0.00 O ATOM 558 CB SER A 40 1.883 10.443 -3.962 1.00 0.00 C ATOM 559 OG SER A 40 1.350 10.632 -5.261 1.00 0.00 O ATOM 0 H SER A 40 1.936 10.558 -1.215 1.00 0.00 H new ATOM 0 HA SER A 40 1.544 12.495 -3.422 1.00 0.00 H new ATOM 0 HB2 SER A 40 2.972 10.482 -4.003 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.613 9.453 -3.595 1.00 0.00 H new ATOM 0 HG SER A 40 1.697 9.939 -5.861 1.00 0.00 H new ATOM 565 N TRP A 41 -0.914 11.691 -3.801 1.00 0.00 N ATOM 566 CA TRP A 41 -2.366 11.575 -3.730 1.00 0.00 C ATOM 567 C TRP A 41 -2.844 10.298 -4.411 1.00 0.00 C ATOM 568 O TRP A 41 -3.838 9.697 -4.000 1.00 0.00 O ATOM 569 CB TRP A 41 -3.028 12.792 -4.378 1.00 0.00 C ATOM 570 CG TRP A 41 -2.951 14.029 -3.535 1.00 0.00 C ATOM 571 CD1 TRP A 41 -2.328 15.201 -3.854 1.00 0.00 C ATOM 572 CD2 TRP A 41 -3.517 14.214 -2.233 1.00 0.00 C ATOM 573 NE1 TRP A 41 -2.471 16.104 -2.828 1.00 0.00 N ATOM 574 CE2 TRP A 41 -3.198 15.524 -1.823 1.00 0.00 C ATOM 575 CE3 TRP A 41 -4.264 13.403 -1.374 1.00 0.00 C ATOM 576 CZ2 TRP A 41 -3.599 16.037 -0.592 1.00 0.00 C ATOM 577 CZ3 TRP A 41 -4.661 13.914 -0.153 1.00 0.00 C ATOM 578 CH2 TRP A 41 -4.329 15.221 0.228 1.00 0.00 C ATOM 0 H TRP A 41 -0.564 12.062 -4.684 1.00 0.00 H new ATOM 0 HA TRP A 41 -2.651 11.532 -2.679 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -2.553 12.986 -5.340 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -4.074 12.563 -4.580 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -1.800 15.391 -4.777 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -2.096 17.053 -2.817 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -4.526 12.395 -1.659 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -3.343 17.043 -0.295 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -5.237 13.295 0.519 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -4.656 15.591 1.188 1.00 0.00 H new ATOM 589 N LEU A 42 -2.132 9.887 -5.455 1.00 0.00 N ATOM 590 CA LEU A 42 -2.485 8.679 -6.194 1.00 0.00 C ATOM 591 C LEU A 42 -1.683 7.481 -5.694 1.00 0.00 C ATOM 592 O LEU A 42 -0.795 7.624 -4.853 1.00 0.00 O ATOM 593 CB LEU A 42 -2.239 8.883 -7.690 1.00 0.00 C ATOM 594 CG LEU A 42 -3.205 9.827 -8.406 1.00 0.00 C ATOM 595 CD1 LEU A 42 -2.670 10.196 -9.781 1.00 0.00 C ATOM 596 CD2 LEU A 42 -4.583 9.193 -8.521 1.00 0.00 C ATOM 0 H LEU A 42 -1.307 10.372 -5.809 1.00 0.00 H new ATOM 0 HA LEU A 42 -3.544 8.478 -6.030 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -1.226 9.263 -7.823 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -2.282 7.911 -8.181 1.00 0.00 H new ATOM 0 HG LEU A 42 -3.295 10.740 -7.817 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -3.371 10.868 -10.276 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.705 10.692 -9.675 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -2.550 9.293 -10.379 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -5.258 9.879 -9.033 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -4.510 8.265 -9.088 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -4.970 8.980 -7.524 1.00 0.00 H new ATOM 608 N ASP A 43 -2.001 6.303 -6.218 1.00 0.00 N ATOM 609 CA ASP A 43 -1.309 5.080 -5.827 1.00 0.00 C ATOM 610 C ASP A 43 -0.005 4.923 -6.603 1.00 0.00 C ATOM 611 O ASP A 43 0.074 5.208 -7.798 1.00 0.00 O ATOM 612 CB ASP A 43 -2.206 3.864 -6.062 1.00 0.00 C ATOM 613 CG ASP A 43 -1.413 2.615 -6.394 1.00 0.00 C ATOM 614 OD1 ASP A 43 -0.911 1.964 -5.454 1.00 0.00 O ATOM 615 OD2 ASP A 43 -1.293 2.290 -7.594 1.00 0.00 O ATOM 0 H ASP A 43 -2.734 6.169 -6.915 1.00 0.00 H new ATOM 0 HA ASP A 43 -1.074 5.148 -4.765 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -2.808 3.683 -5.172 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -2.898 4.079 -6.876 1.00 0.00 H new