USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=10 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 -11:sc= 1.81 USER MOD Set 1.2: A 38 THR OG1 : rot 93:sc= 1.14 USER MOD Set 2.1: A 18 ASN : amide:sc= -1.19! C(o=-8.9!,f=-15!) USER MOD Set 2.2: A 35 ASN :FLIP amide:sc= -7.73! C(o=-14!,f=-8.9!) USER MOD Single : A 21 MET CE :methyl 173:sc= 0 (180deg=-0.0603) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 140:sc= 0.534 USER MOD Single : A 26 ASN : amide:sc= -2.94! C(o=-2.9!,f=-3.1!) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 HIS : no HD1:sc= -1.77! X(o=-1.8!,f=-1.9) USER MOD Single : A 37 LYS NZ :NH3+ -159:sc= -0.0624 (180deg=-0.367) 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 0.652 -3.058 -1.524 1.00 0.00 N ATOM 158 CA LEU A 15 1.667 -2.024 -1.355 1.00 0.00 C ATOM 159 C LEU A 15 2.939 -2.606 -0.746 1.00 0.00 C ATOM 160 O LEU A 15 2.916 -3.620 -0.049 1.00 0.00 O ATOM 161 CB LEU A 15 1.134 -0.897 -0.470 1.00 0.00 C ATOM 162 CG LEU A 15 0.218 0.118 -1.155 1.00 0.00 C ATOM 163 CD1 LEU A 15 -0.785 0.687 -0.164 1.00 0.00 C ATOM 164 CD2 LEU A 15 1.038 1.235 -1.786 1.00 0.00 C ATOM 0 HA LEU A 15 1.907 -1.621 -2.339 1.00 0.00 H new ATOM 0 HB2 LEU A 15 0.591 -1.342 0.363 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.984 -0.362 -0.047 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.333 -0.394 -1.944 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.428 1.407 -0.670 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.394 -0.121 0.242 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.253 1.183 0.648 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.370 1.948 -2.269 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.615 1.744 -1.014 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.717 0.814 -2.528 1.00 0.00 H new ATOM 176 N PRO A 16 4.077 -1.948 -1.013 1.00 0.00 N ATOM 177 CA PRO A 16 5.380 -2.380 -0.498 1.00 0.00 C ATOM 178 C PRO A 16 5.503 -2.181 1.009 1.00 0.00 C ATOM 179 O PRO A 16 4.510 -1.945 1.696 1.00 0.00 O ATOM 180 CB PRO A 16 6.371 -1.478 -1.239 1.00 0.00 C ATOM 181 CG PRO A 16 5.587 -0.261 -1.589 1.00 0.00 C ATOM 182 CD PRO A 16 4.180 -0.732 -1.836 1.00 0.00 C ATOM 0 HA PRO A 16 5.549 -3.445 -0.659 1.00 0.00 H new ATOM 0 HB2 PRO A 16 7.227 -1.230 -0.611 1.00 0.00 H new ATOM 0 HB3 PRO A 16 6.761 -1.968 -2.131 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.618 0.469 -0.780 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.997 0.226 -2.474 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.447 0.018 -1.538 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.007 -0.945 -2.891 1.00 0.00 H new ATOM 190 N GLU A 17 6.728 -2.277 1.516 1.00 0.00 N ATOM 191 CA GLU A 17 6.979 -2.108 2.942 1.00 0.00 C ATOM 192 C GLU A 17 7.467 -0.694 3.245 1.00 0.00 C ATOM 193 O GLU A 17 7.446 -0.252 4.393 1.00 0.00 O ATOM 194 CB GLU A 17 8.010 -3.130 3.426 1.00 0.00 C ATOM 195 CG GLU A 17 9.384 -2.952 2.801 1.00 0.00 C ATOM 196 CD GLU A 17 10.287 -4.149 3.025 1.00 0.00 C ATOM 197 OE1 GLU A 17 9.783 -5.291 2.965 1.00 0.00 O ATOM 198 OE2 GLU A 17 11.496 -3.945 3.261 1.00 0.00 O ATOM 0 H GLU A 17 7.561 -2.471 0.961 1.00 0.00 H new ATOM 0 HA GLU A 17 6.040 -2.271 3.472 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.101 -3.056 4.510 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.646 -4.133 3.204 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.272 -2.781 1.730 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.856 -2.063 3.218 1.00 0.00 H new ATOM 205 N ASN A 18 7.908 0.008 2.206 1.00 0.00 N ATOM 206 CA ASN A 18 8.403 1.371 2.360 1.00 0.00 C ATOM 207 C ASN A 18 7.307 2.386 2.049 1.00 0.00 C ATOM 208 O ASN A 18 7.589 3.542 1.733 1.00 0.00 O ATOM 209 CB ASN A 18 9.606 1.606 1.445 1.00 0.00 C ATOM 210 CG ASN A 18 9.472 0.883 0.118 1.00 0.00 C ATOM 211 OD1 ASN A 18 9.226 -0.323 0.078 1.00 0.00 O ATOM 212 ND2 ASN A 18 9.635 1.618 -0.975 1.00 0.00 N ATOM 0 H ASN A 18 7.933 -0.344 1.249 1.00 0.00 H new ATOM 0 HA ASN A 18 8.713 1.503 3.397 1.00 0.00 H new ATOM 0 HB2 ASN A 18 9.718 2.675 1.264 1.00 0.00 H new ATOM 0 HB3 ASN A 18 10.513 1.271 1.948 1.00 0.00 H new ATOM 0 HD21 ASN A 18 9.558 1.186 -1.896 1.00 0.00 H new ATOM 0 HD22 ASN A 18 9.838 2.614 -0.894 1.00 0.00 H new ATOM 219 N TRP A 19 6.058 1.946 2.142 1.00 0.00 N ATOM 220 CA TRP A 19 4.919 2.817 1.871 1.00 0.00 C ATOM 221 C TRP A 19 3.827 2.627 2.918 1.00 0.00 C ATOM 222 O TRP A 19 3.739 1.575 3.551 1.00 0.00 O ATOM 223 CB TRP A 19 4.358 2.538 0.476 1.00 0.00 C ATOM 224 CG TRP A 19 5.227 3.060 -0.628 1.00 0.00 C ATOM 225 CD1 TRP A 19 6.480 2.628 -0.959 1.00 0.00 C ATOM 226 CD2 TRP A 19 4.908 4.112 -1.545 1.00 0.00 C ATOM 227 NE1 TRP A 19 6.959 3.349 -2.027 1.00 0.00 N ATOM 228 CE2 TRP A 19 6.013 4.265 -2.405 1.00 0.00 C ATOM 229 CE3 TRP A 19 3.796 4.939 -1.725 1.00 0.00 C ATOM 230 CZ2 TRP A 19 6.037 5.211 -3.426 1.00 0.00 C ATOM 231 CZ3 TRP A 19 3.821 5.878 -2.738 1.00 0.00 C ATOM 232 CH2 TRP A 19 4.934 6.008 -3.579 1.00 0.00 C ATOM 0 H TRP A 19 5.807 0.992 2.403 1.00 0.00 H new ATOM 0 HA TRP A 19 5.265 3.850 1.916 1.00 0.00 H new ATOM 0 HB2 TRP A 19 4.231 1.463 0.351 1.00 0.00 H new ATOM 0 HB3 TRP A 19 3.368 2.987 0.393 1.00 0.00 H new ATOM 0 HD1 TRP A 19 7.015 1.837 -0.456 1.00 0.00 H new ATOM 0 HE1 TRP A 19 7.871 3.223 -2.467 1.00 0.00 H new ATOM 0 HE3 TRP A 19 2.932 4.846 -1.083 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 6.895 5.313 -4.074 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 2.967 6.523 -2.884 1.00 0.00 H new ATOM 0 HH2 TRP A 19 4.922 6.751 -4.363 1.00 0.00 H new ATOM 243 N GLU A 20 2.998 3.651 3.096 1.00 0.00 N ATOM 244 CA GLU A 20 1.913 3.595 4.068 1.00 0.00 C ATOM 245 C GLU A 20 0.731 4.446 3.613 1.00 0.00 C ATOM 246 O GLU A 20 0.823 5.672 3.551 1.00 0.00 O ATOM 247 CB GLU A 20 2.400 4.069 5.438 1.00 0.00 C ATOM 248 CG GLU A 20 1.647 3.447 6.602 1.00 0.00 C ATOM 249 CD GLU A 20 2.429 3.502 7.900 1.00 0.00 C ATOM 250 OE1 GLU A 20 3.321 2.650 8.093 1.00 0.00 O ATOM 251 OE2 GLU A 20 2.149 4.400 8.722 1.00 0.00 O ATOM 0 H GLU A 20 3.057 4.529 2.580 1.00 0.00 H new ATOM 0 HA GLU A 20 1.584 2.559 4.147 1.00 0.00 H new ATOM 0 HB2 GLU A 20 3.460 3.837 5.537 1.00 0.00 H new ATOM 0 HB3 GLU A 20 2.304 5.153 5.493 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.697 3.964 6.733 1.00 0.00 H new ATOM 0 HG3 GLU A 20 1.415 2.409 6.366 1.00 0.00 H new ATOM 258 N MET A 21 -0.379 3.787 3.297 1.00 0.00 N ATOM 259 CA MET A 21 -1.579 4.483 2.848 1.00 0.00 C ATOM 260 C MET A 21 -2.447 4.889 4.035 1.00 0.00 C ATOM 261 O MET A 21 -2.935 4.039 4.779 1.00 0.00 O ATOM 262 CB MET A 21 -2.382 3.596 1.894 1.00 0.00 C ATOM 263 CG MET A 21 -3.593 4.291 1.293 1.00 0.00 C ATOM 264 SD MET A 21 -4.343 3.346 -0.047 1.00 0.00 S ATOM 265 CE MET A 21 -5.045 1.971 0.861 1.00 0.00 C ATOM 0 H MET A 21 -0.472 2.772 3.344 1.00 0.00 H new ATOM 0 HA MET A 21 -1.270 5.385 2.320 1.00 0.00 H new ATOM 0 HB2 MET A 21 -1.730 3.259 1.088 1.00 0.00 H new ATOM 0 HB3 MET A 21 -2.713 2.706 2.430 1.00 0.00 H new ATOM 0 HG2 MET A 21 -4.335 4.459 2.074 1.00 0.00 H new ATOM 0 HG3 MET A 21 -3.296 5.271 0.919 1.00 0.00 H new ATOM 0 HE1 MET A 21 -5.649 1.362 0.189 1.00 0.00 H new ATOM 0 HE2 MET A 21 -4.242 1.363 1.279 1.00 0.00 H new ATOM 0 HE3 MET A 21 -5.671 2.350 1.669 1.00 0.00 H new ATOM 275 N ALA A 22 -2.635 6.193 4.206 1.00 0.00 N ATOM 276 CA ALA A 22 -3.446 6.711 5.301 1.00 0.00 C ATOM 277 C ALA A 22 -4.329 7.863 4.834 1.00 0.00 C ATOM 278 O ALA A 22 -4.076 8.468 3.792 1.00 0.00 O ATOM 279 CB ALA A 22 -2.555 7.159 6.451 1.00 0.00 C ATOM 0 H ALA A 22 -2.237 6.910 3.600 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.096 5.909 5.650 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.173 7.544 7.262 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.971 6.312 6.810 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.881 7.943 6.105 1.00 0.00 H new ATOM 285 N TYR A 23 -5.365 8.161 5.610 1.00 0.00 N ATOM 286 CA TYR A 23 -6.287 9.239 5.273 1.00 0.00 C ATOM 287 C TYR A 23 -6.062 10.450 6.173 1.00 0.00 C ATOM 288 O TYR A 23 -5.759 10.310 7.359 1.00 0.00 O ATOM 289 CB TYR A 23 -7.734 8.758 5.398 1.00 0.00 C ATOM 290 CG TYR A 23 -8.028 7.509 4.598 1.00 0.00 C ATOM 291 CD1 TYR A 23 -7.427 6.297 4.918 1.00 0.00 C ATOM 292 CD2 TYR A 23 -8.906 7.540 3.522 1.00 0.00 C ATOM 293 CE1 TYR A 23 -7.693 5.154 4.190 1.00 0.00 C ATOM 294 CE2 TYR A 23 -9.178 6.402 2.789 1.00 0.00 C ATOM 295 CZ TYR A 23 -8.569 5.211 3.126 1.00 0.00 C ATOM 296 OH TYR A 23 -8.837 4.075 2.397 1.00 0.00 O ATOM 0 H TYR A 23 -5.587 7.671 6.477 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.097 9.536 4.242 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -7.955 8.567 6.448 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.402 9.555 5.071 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.740 6.248 5.750 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -9.384 8.471 3.254 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.218 4.220 4.452 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -9.864 6.444 1.956 1.00 0.00 H new ATOM 0 HH TYR A 23 -9.475 4.287 1.684 1.00 0.00 H new ATOM 306 N THR A 24 -6.214 11.640 5.602 1.00 0.00 N ATOM 307 CA THR A 24 -6.028 12.877 6.350 1.00 0.00 C ATOM 308 C THR A 24 -7.172 13.103 7.332 1.00 0.00 C ATOM 309 O THR A 24 -8.152 12.359 7.338 1.00 0.00 O ATOM 310 CB THR A 24 -5.925 14.093 5.410 1.00 0.00 C ATOM 311 OG1 THR A 24 -7.146 14.251 4.679 1.00 0.00 O ATOM 312 CG2 THR A 24 -4.764 13.930 4.440 1.00 0.00 C ATOM 0 H THR A 24 -6.466 11.774 4.623 1.00 0.00 H new ATOM 0 HA THR A 24 -5.094 12.775 6.902 1.00 0.00 H new ATOM 0 HB THR A 24 -5.748 14.981 6.017 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.368 15.203 4.615 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.711 14.801 3.786 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.833 13.839 4.999 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.915 13.034 3.839 1.00 0.00 H new ATOM 320 N GLU A 25 -7.040 14.135 8.159 1.00 0.00 N ATOM 321 CA GLU A 25 -8.065 14.458 9.145 1.00 0.00 C ATOM 322 C GLU A 25 -9.415 14.687 8.472 1.00 0.00 C ATOM 323 O GLU A 25 -10.458 14.318 9.009 1.00 0.00 O ATOM 324 CB GLU A 25 -7.663 15.701 9.942 1.00 0.00 C ATOM 325 CG GLU A 25 -7.822 16.999 9.168 1.00 0.00 C ATOM 326 CD GLU A 25 -9.204 17.604 9.321 1.00 0.00 C ATOM 327 OE1 GLU A 25 -9.516 18.095 10.425 1.00 0.00 O ATOM 328 OE2 GLU A 25 -9.972 17.586 8.337 1.00 0.00 O ATOM 0 H GLU A 25 -6.235 14.761 8.166 1.00 0.00 H new ATOM 0 HA GLU A 25 -8.157 13.612 9.826 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -8.267 15.752 10.848 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -6.624 15.600 10.256 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.076 17.716 9.511 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -7.625 16.814 8.112 1.00 0.00 H new ATOM 335 N ASN A 26 -9.385 15.298 7.293 1.00 0.00 N ATOM 336 CA ASN A 26 -10.606 15.578 6.546 1.00 0.00 C ATOM 337 C ASN A 26 -11.195 14.295 5.966 1.00 0.00 C ATOM 338 O ASN A 26 -12.412 14.152 5.858 1.00 0.00 O ATOM 339 CB ASN A 26 -10.324 16.576 5.421 1.00 0.00 C ATOM 340 CG ASN A 26 -10.504 18.014 5.866 1.00 0.00 C ATOM 341 OD1 ASN A 26 -11.582 18.407 6.313 1.00 0.00 O ATOM 342 ND2 ASN A 26 -9.446 18.808 5.745 1.00 0.00 N ATOM 0 H ASN A 26 -8.529 15.609 6.834 1.00 0.00 H new ATOM 0 HA ASN A 26 -11.331 16.012 7.234 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.305 16.435 5.061 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -10.990 16.372 4.582 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -9.507 19.786 6.028 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -8.572 18.440 5.369 1.00 0.00 H new ATOM 349 N GLY A 27 -10.321 13.364 5.596 1.00 0.00 N ATOM 350 CA GLY A 27 -10.773 12.105 5.032 1.00 0.00 C ATOM 351 C GLY A 27 -10.206 11.852 3.650 1.00 0.00 C ATOM 352 O GLY A 27 -10.787 11.107 2.861 1.00 0.00 O ATOM 0 H GLY A 27 -9.309 13.459 5.677 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -10.484 11.289 5.695 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -11.862 12.104 4.980 1.00 0.00 H new ATOM 356 N GLU A 28 -9.069 12.474 3.355 1.00 0.00 N ATOM 357 CA GLU A 28 -8.426 12.314 2.056 1.00 0.00 C ATOM 358 C GLU A 28 -7.400 11.185 2.093 1.00 0.00 C ATOM 359 O GLU A 28 -6.438 11.230 2.860 1.00 0.00 O ATOM 360 CB GLU A 28 -7.749 13.619 1.633 1.00 0.00 C ATOM 361 CG GLU A 28 -8.648 14.838 1.754 1.00 0.00 C ATOM 362 CD GLU A 28 -8.312 15.913 0.739 1.00 0.00 C ATOM 363 OE1 GLU A 28 -8.172 15.579 -0.456 1.00 0.00 O ATOM 364 OE2 GLU A 28 -8.191 17.090 1.140 1.00 0.00 O ATOM 0 H GLU A 28 -8.574 13.093 3.997 1.00 0.00 H new ATOM 0 HA GLU A 28 -9.195 12.059 1.327 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -6.860 13.772 2.244 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -7.414 13.526 0.600 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -9.687 14.533 1.625 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -8.560 15.252 2.759 1.00 0.00 H new ATOM 371 N VAL A 29 -7.613 10.172 1.259 1.00 0.00 N ATOM 372 CA VAL A 29 -6.707 9.031 1.194 1.00 0.00 C ATOM 373 C VAL A 29 -5.438 9.379 0.425 1.00 0.00 C ATOM 374 O VAL A 29 -5.492 9.751 -0.747 1.00 0.00 O ATOM 375 CB VAL A 29 -7.381 7.816 0.529 1.00 0.00 C ATOM 376 CG1 VAL A 29 -7.538 8.046 -0.967 1.00 0.00 C ATOM 377 CG2 VAL A 29 -6.584 6.550 0.801 1.00 0.00 C ATOM 0 H VAL A 29 -8.405 10.118 0.619 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.447 8.775 2.221 1.00 0.00 H new ATOM 0 HB VAL A 29 -8.374 7.692 0.960 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -8.016 7.178 -1.420 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.154 8.929 -1.137 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -6.557 8.196 -1.417 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.075 5.702 0.324 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.577 6.660 0.398 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.528 6.379 1.876 1.00 0.00 H new ATOM 387 N TYR A 30 -4.296 9.256 1.092 1.00 0.00 N ATOM 388 CA TYR A 30 -3.012 9.559 0.472 1.00 0.00 C ATOM 389 C TYR A 30 -2.033 8.403 0.652 1.00 0.00 C ATOM 390 O TYR A 30 -2.302 7.456 1.392 1.00 0.00 O ATOM 391 CB TYR A 30 -2.423 10.839 1.069 1.00 0.00 C ATOM 392 CG TYR A 30 -2.208 10.766 2.564 1.00 0.00 C ATOM 393 CD1 TYR A 30 -3.261 10.970 3.448 1.00 0.00 C ATOM 394 CD2 TYR A 30 -0.953 10.493 3.093 1.00 0.00 C ATOM 395 CE1 TYR A 30 -3.069 10.905 4.814 1.00 0.00 C ATOM 396 CE2 TYR A 30 -0.752 10.425 4.458 1.00 0.00 C ATOM 397 CZ TYR A 30 -1.813 10.632 5.315 1.00 0.00 C ATOM 398 OH TYR A 30 -1.618 10.565 6.675 1.00 0.00 O ATOM 0 H TYR A 30 -4.233 8.948 2.063 1.00 0.00 H new ATOM 0 HA TYR A 30 -3.179 9.707 -0.595 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -1.471 11.052 0.583 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -3.088 11.673 0.846 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -4.246 11.183 3.060 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -0.120 10.331 2.425 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -3.898 11.067 5.487 1.00 0.00 H new ATOM 0 HE2 TYR A 30 0.230 10.211 4.852 1.00 0.00 H new ATOM 0 HH TYR A 30 -0.677 10.363 6.861 1.00 0.00 H new ATOM 408 N PHE A 31 -0.895 8.488 -0.029 1.00 0.00 N ATOM 409 CA PHE A 31 0.125 7.450 0.055 1.00 0.00 C ATOM 410 C PHE A 31 1.438 8.019 0.584 1.00 0.00 C ATOM 411 O PHE A 31 1.988 8.966 0.022 1.00 0.00 O ATOM 412 CB PHE A 31 0.349 6.814 -1.319 1.00 0.00 C ATOM 413 CG PHE A 31 -0.828 6.023 -1.812 1.00 0.00 C ATOM 414 CD1 PHE A 31 -1.844 6.639 -2.524 1.00 0.00 C ATOM 415 CD2 PHE A 31 -0.918 4.662 -1.565 1.00 0.00 C ATOM 416 CE1 PHE A 31 -2.929 5.913 -2.979 1.00 0.00 C ATOM 417 CE2 PHE A 31 -2.000 3.931 -2.017 1.00 0.00 C ATOM 418 CZ PHE A 31 -3.007 4.558 -2.726 1.00 0.00 C ATOM 0 H PHE A 31 -0.656 9.265 -0.645 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.225 6.686 0.749 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.578 7.598 -2.041 1.00 0.00 H new ATOM 0 HB3 PHE A 31 1.221 6.161 -1.271 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -1.788 7.698 -2.726 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -0.133 4.167 -1.013 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -3.715 6.406 -3.532 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -2.059 2.871 -1.817 1.00 0.00 H new ATOM 0 HZ PHE A 31 -3.853 3.989 -3.081 1.00 0.00 H new ATOM 428 N ILE A 32 1.934 7.435 1.670 1.00 0.00 N ATOM 429 CA ILE A 32 3.182 7.883 2.276 1.00 0.00 C ATOM 430 C ILE A 32 4.369 7.093 1.736 1.00 0.00 C ATOM 431 O ILE A 32 4.425 5.870 1.863 1.00 0.00 O ATOM 432 CB ILE A 32 3.144 7.746 3.809 1.00 0.00 C ATOM 433 CG1 ILE A 32 2.402 8.932 4.430 1.00 0.00 C ATOM 434 CG2 ILE A 32 4.556 7.647 4.367 1.00 0.00 C ATOM 435 CD1 ILE A 32 3.291 10.124 4.706 1.00 0.00 C ATOM 0 H ILE A 32 1.491 6.651 2.148 1.00 0.00 H new ATOM 0 HA ILE A 32 3.300 8.935 2.016 1.00 0.00 H new ATOM 0 HB ILE A 32 2.608 6.832 4.065 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.597 9.237 3.761 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.938 8.612 5.363 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.513 7.551 5.452 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.054 6.774 3.945 1.00 0.00 H new ATOM 0 HG23 ILE A 32 5.115 8.545 4.105 1.00 0.00 H new ATOM 0 HD11 ILE A 32 2.698 10.926 5.145 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.081 9.836 5.399 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.735 10.470 3.773 1.00 0.00 H new ATOM 447 N ASP A 33 5.319 7.801 1.133 1.00 0.00 N ATOM 448 CA ASP A 33 6.508 7.168 0.576 1.00 0.00 C ATOM 449 C ASP A 33 7.726 7.428 1.457 1.00 0.00 C ATOM 450 O ASP A 33 8.321 8.504 1.409 1.00 0.00 O ATOM 451 CB ASP A 33 6.769 7.681 -0.841 1.00 0.00 C ATOM 452 CG ASP A 33 8.067 7.153 -1.418 1.00 0.00 C ATOM 453 OD1 ASP A 33 9.113 7.289 -0.749 1.00 0.00 O ATOM 454 OD2 ASP A 33 8.038 6.603 -2.538 1.00 0.00 O ATOM 0 H ASP A 33 5.288 8.814 1.018 1.00 0.00 H new ATOM 0 HA ASP A 33 6.333 6.093 0.538 1.00 0.00 H new ATOM 0 HB2 ASP A 33 5.942 7.389 -1.488 1.00 0.00 H new ATOM 0 HB3 ASP A 33 6.796 8.771 -0.831 1.00 0.00 H new ATOM 459 N HIS A 34 8.090 6.435 2.263 1.00 0.00 N ATOM 460 CA HIS A 34 9.237 6.557 3.156 1.00 0.00 C ATOM 461 C HIS A 34 10.544 6.496 2.372 1.00 0.00 C ATOM 462 O HIS A 34 11.434 7.323 2.566 1.00 0.00 O ATOM 463 CB HIS A 34 9.209 5.450 4.210 1.00 0.00 C ATOM 464 CG HIS A 34 8.014 5.512 5.112 1.00 0.00 C ATOM 465 ND1 HIS A 34 8.085 5.917 6.428 1.00 0.00 N ATOM 466 CD2 HIS A 34 6.714 5.218 4.880 1.00 0.00 C ATOM 467 CE1 HIS A 34 6.880 5.869 6.967 1.00 0.00 C ATOM 468 NE2 HIS A 34 6.030 5.448 6.048 1.00 0.00 N ATOM 0 H HIS A 34 7.608 5.538 2.316 1.00 0.00 H new ATOM 0 HA HIS A 34 9.177 7.525 3.654 1.00 0.00 H new ATOM 0 HB2 HIS A 34 9.226 4.482 3.709 1.00 0.00 H new ATOM 0 HB3 HIS A 34 10.114 5.512 4.814 1.00 0.00 H new ATOM 0 HD2 HIS A 34 6.293 4.868 3.949 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.632 6.130 7.985 1.00 0.00 H new ATOM 0 HE2 HIS A 34 5.028 5.315 6.184 1.00 0.00 H new ATOM 476 N ASN A 35 10.653 5.510 1.487 1.00 0.00 N ATOM 477 CA ASN A 35 11.852 5.341 0.675 1.00 0.00 C ATOM 478 C ASN A 35 12.430 6.694 0.270 1.00 0.00 C ATOM 479 O ASN A 35 13.643 6.841 0.110 1.00 0.00 O ATOM 480 CB ASN A 35 11.536 4.514 -0.573 1.00 0.00 C ATOM 481 CG ASN A 35 10.284 4.994 -1.282 1.00 0.00 C ATOM 482 OD1 ASN A 35 9.126 4.579 -0.782 1.00 0.00 O flip ATOM 483 ND2 ASN A 35 10.358 5.728 -2.267 1.00 0.00 N flip ATOM 0 H ASN A 35 9.925 4.816 1.314 1.00 0.00 H new ATOM 0 HA ASN A 35 12.595 4.813 1.274 1.00 0.00 H new ATOM 0 HB2 ASN A 35 12.381 4.561 -1.260 1.00 0.00 H new ATOM 0 HB3 ASN A 35 11.413 3.468 -0.291 1.00 0.00 H new ATOM 0 HD21 ASN A 35 11.270 6.022 -2.617 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.507 6.042 -2.734 1.00 0.00 H new ATOM 490 N THR A 36 11.554 7.680 0.105 1.00 0.00 N ATOM 491 CA THR A 36 11.976 9.020 -0.281 1.00 0.00 C ATOM 492 C THR A 36 11.359 10.076 0.629 1.00 0.00 C ATOM 493 O THR A 36 11.594 11.272 0.459 1.00 0.00 O ATOM 494 CB THR A 36 11.593 9.331 -1.741 1.00 0.00 C ATOM 495 OG1 THR A 36 10.174 9.233 -1.906 1.00 0.00 O ATOM 496 CG2 THR A 36 12.288 8.374 -2.698 1.00 0.00 C ATOM 0 H THR A 36 10.547 7.575 0.233 1.00 0.00 H new ATOM 0 HA THR A 36 13.061 9.049 -0.183 1.00 0.00 H new ATOM 0 HB THR A 36 11.916 10.347 -1.970 1.00 0.00 H new ATOM 0 HG1 THR A 36 9.780 8.822 -1.109 1.00 0.00 H new ATOM 0 HG21 THR A 36 12.003 8.613 -3.722 1.00 0.00 H new ATOM 0 HG22 THR A 36 13.368 8.472 -2.590 1.00 0.00 H new ATOM 0 HG23 THR A 36 11.992 7.351 -2.468 1.00 0.00 H new ATOM 504 N LYS A 37 10.570 9.625 1.598 1.00 0.00 N ATOM 505 CA LYS A 37 9.920 10.530 2.539 1.00 0.00 C ATOM 506 C LYS A 37 9.081 11.569 1.803 1.00 0.00 C ATOM 507 O LYS A 37 9.164 12.765 2.086 1.00 0.00 O ATOM 508 CB LYS A 37 10.965 11.228 3.412 1.00 0.00 C ATOM 509 CG LYS A 37 11.837 10.268 4.201 1.00 0.00 C ATOM 510 CD LYS A 37 13.072 9.861 3.415 1.00 0.00 C ATOM 511 CE LYS A 37 14.175 9.354 4.331 1.00 0.00 C ATOM 512 NZ LYS A 37 14.735 10.442 5.180 1.00 0.00 N ATOM 0 H LYS A 37 10.365 8.638 1.753 1.00 0.00 H new ATOM 0 HA LYS A 37 9.260 9.940 3.175 1.00 0.00 H new ATOM 0 HB2 LYS A 37 11.601 11.846 2.779 1.00 0.00 H new ATOM 0 HB3 LYS A 37 10.458 11.898 4.106 1.00 0.00 H new ATOM 0 HG2 LYS A 37 12.139 10.736 5.138 1.00 0.00 H new ATOM 0 HG3 LYS A 37 11.260 9.380 4.459 1.00 0.00 H new ATOM 0 HD2 LYS A 37 12.808 9.084 2.698 1.00 0.00 H new ATOM 0 HD3 LYS A 37 13.437 10.713 2.842 1.00 0.00 H new ATOM 0 HE2 LYS A 37 13.782 8.562 4.968 1.00 0.00 H new ATOM 0 HE3 LYS A 37 14.972 8.915 3.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 15.681 10.169 5.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 14.804 11.317 4.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 14.111 10.600 5.997 1.00 0.00 H new ATOM 526 N THR A 38 8.270 11.106 0.856 1.00 0.00 N ATOM 527 CA THR A 38 7.416 11.996 0.079 1.00 0.00 C ATOM 528 C THR A 38 5.955 11.566 0.162 1.00 0.00 C ATOM 529 O THR A 38 5.653 10.403 0.433 1.00 0.00 O ATOM 530 CB THR A 38 7.844 12.036 -1.400 1.00 0.00 C ATOM 531 OG1 THR A 38 9.255 11.817 -1.507 1.00 0.00 O ATOM 532 CG2 THR A 38 7.484 13.373 -2.031 1.00 0.00 C ATOM 0 H THR A 38 8.187 10.120 0.609 1.00 0.00 H new ATOM 0 HA THR A 38 7.524 12.992 0.508 1.00 0.00 H new ATOM 0 HB THR A 38 7.313 11.246 -1.931 1.00 0.00 H new ATOM 0 HG1 THR A 38 9.428 10.862 -1.644 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.796 13.378 -3.075 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.406 13.524 -1.973 1.00 0.00 H new ATOM 0 HG23 THR A 38 7.992 14.176 -1.497 1.00 0.00 H new ATOM 540 N THR A 39 5.051 12.511 -0.074 1.00 0.00 N ATOM 541 CA THR A 39 3.621 12.230 -0.026 1.00 0.00 C ATOM 542 C THR A 39 2.967 12.477 -1.380 1.00 0.00 C ATOM 543 O THR A 39 3.241 13.479 -2.040 1.00 0.00 O ATOM 544 CB THR A 39 2.915 13.092 1.038 1.00 0.00 C ATOM 545 OG1 THR A 39 3.586 14.350 1.173 1.00 0.00 O ATOM 546 CG2 THR A 39 2.888 12.379 2.381 1.00 0.00 C ATOM 0 H THR A 39 5.283 13.478 -0.300 1.00 0.00 H new ATOM 0 HA THR A 39 3.514 11.178 0.240 1.00 0.00 H new ATOM 0 HB THR A 39 1.888 13.261 0.714 1.00 0.00 H new ATOM 0 HG1 THR A 39 3.130 14.893 1.850 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.385 13.007 3.116 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.351 11.436 2.281 1.00 0.00 H new ATOM 0 HG23 THR A 39 3.909 12.183 2.709 1.00 0.00 H new ATOM 554 N SER A 40 2.099 11.557 -1.789 1.00 0.00 N ATOM 555 CA SER A 40 1.407 11.673 -3.067 1.00 0.00 C ATOM 556 C SER A 40 -0.084 11.394 -2.905 1.00 0.00 C ATOM 557 O SER A 40 -0.504 10.743 -1.948 1.00 0.00 O ATOM 558 CB SER A 40 2.010 10.706 -4.088 1.00 0.00 C ATOM 559 OG SER A 40 1.849 11.192 -5.409 1.00 0.00 O ATOM 0 H SER A 40 1.858 10.723 -1.253 1.00 0.00 H new ATOM 0 HA SER A 40 1.531 12.694 -3.427 1.00 0.00 H new ATOM 0 HB2 SER A 40 3.070 10.563 -3.876 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.532 9.731 -3.996 1.00 0.00 H new ATOM 0 HG SER A 40 2.244 10.557 -6.042 1.00 0.00 H new ATOM 565 N TRP A 41 -0.878 11.892 -3.845 1.00 0.00 N ATOM 566 CA TRP A 41 -2.323 11.697 -3.808 1.00 0.00 C ATOM 567 C TRP A 41 -2.719 10.414 -4.530 1.00 0.00 C ATOM 568 O TRP A 41 -3.716 9.778 -4.186 1.00 0.00 O ATOM 569 CB TRP A 41 -3.037 12.893 -4.440 1.00 0.00 C ATOM 570 CG TRP A 41 -2.969 14.135 -3.604 1.00 0.00 C ATOM 571 CD1 TRP A 41 -2.364 15.314 -3.935 1.00 0.00 C ATOM 572 CD2 TRP A 41 -3.526 14.320 -2.298 1.00 0.00 C ATOM 573 NE1 TRP A 41 -2.511 16.221 -2.912 1.00 0.00 N ATOM 574 CE2 TRP A 41 -3.220 15.636 -1.897 1.00 0.00 C ATOM 575 CE3 TRP A 41 -4.254 13.503 -1.428 1.00 0.00 C ATOM 576 CZ2 TRP A 41 -3.617 16.149 -0.666 1.00 0.00 C ATOM 577 CZ3 TRP A 41 -4.647 14.015 -0.206 1.00 0.00 C ATOM 578 CH2 TRP A 41 -4.329 15.328 0.166 1.00 0.00 C ATOM 0 H TRP A 41 -0.546 12.434 -4.643 1.00 0.00 H new ATOM 0 HA TRP A 41 -2.625 11.612 -2.764 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -2.596 13.096 -5.416 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -4.082 12.635 -4.610 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -1.846 15.506 -4.863 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -2.150 17.175 -2.910 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -4.505 12.490 -1.706 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -3.372 17.160 -0.377 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -5.209 13.392 0.474 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -4.652 15.699 1.127 1.00 0.00 H new ATOM 589 N LEU A 42 -1.932 10.037 -5.532 1.00 0.00 N ATOM 590 CA LEU A 42 -2.200 8.828 -6.303 1.00 0.00 C ATOM 591 C LEU A 42 -1.413 7.644 -5.750 1.00 0.00 C ATOM 592 O LEU A 42 -0.629 7.791 -4.812 1.00 0.00 O ATOM 593 CB LEU A 42 -1.845 9.049 -7.774 1.00 0.00 C ATOM 594 CG LEU A 42 -2.727 10.039 -8.536 1.00 0.00 C ATOM 595 CD1 LEU A 42 -1.972 10.626 -9.718 1.00 0.00 C ATOM 596 CD2 LEU A 42 -4.008 9.362 -9.003 1.00 0.00 C ATOM 0 H LEU A 42 -1.103 10.551 -5.830 1.00 0.00 H new ATOM 0 HA LEU A 42 -3.263 8.603 -6.222 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -0.813 9.395 -7.830 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -1.887 8.087 -8.286 1.00 0.00 H new ATOM 0 HG LEU A 42 -2.994 10.852 -7.861 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -2.615 11.328 -10.248 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.084 11.147 -9.360 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.675 9.824 -10.394 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -4.624 10.081 -9.543 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -3.760 8.529 -9.661 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -4.559 8.990 -8.139 1.00 0.00 H new ATOM 608 N ASP A 43 -1.625 6.473 -6.339 1.00 0.00 N ATOM 609 CA ASP A 43 -0.933 5.264 -5.908 1.00 0.00 C ATOM 610 C ASP A 43 0.294 5.002 -6.775 1.00 0.00 C ATOM 611 O ASP A 43 0.292 5.235 -7.984 1.00 0.00 O ATOM 612 CB ASP A 43 -1.878 4.062 -5.964 1.00 0.00 C ATOM 613 CG ASP A 43 -1.149 2.765 -6.251 1.00 0.00 C ATOM 614 OD1 ASP A 43 -0.994 2.422 -7.442 1.00 0.00 O ATOM 615 OD2 ASP A 43 -0.731 2.093 -5.285 1.00 0.00 O ATOM 0 H ASP A 43 -2.271 6.335 -7.116 1.00 0.00 H new ATOM 0 HA ASP A 43 -0.604 5.411 -4.879 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -2.407 3.975 -5.015 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -2.630 4.231 -6.735 1.00 0.00 H new