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= 0.0193 USER MOD Set 1.2: A 38 THR OG1 : rot 94:sc= 0.13 USER MOD Set 2.1: A 18 ASN : amide:sc= -1.02! C(o=-8.6!,f=-14!) USER MOD Set 2.2: A 35 ASN :FLIP amide:sc= -7.54! C(o=-14!,f=-8.6!) 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 109:sc= 0.086 USER MOD Single : A 26 ASN : amide:sc= -0.103 K(o=-0.1,f=-1.5!) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 HIS : no HD1:sc= -1.44 X(o=-1.4,f=-1.5) USER MOD Single : A 37 LYS NZ :NH3+ 139:sc= 0.122 (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 0.668 -3.061 -1.420 1.00 0.00 N ATOM 158 CA LEU A 15 1.696 -2.033 -1.302 1.00 0.00 C ATOM 159 C LEU A 15 2.973 -2.607 -0.695 1.00 0.00 C ATOM 160 O LEU A 15 2.956 -3.621 0.003 1.00 0.00 O ATOM 161 CB LEU A 15 1.188 -0.871 -0.448 1.00 0.00 C ATOM 162 CG LEU A 15 0.255 0.118 -1.146 1.00 0.00 C ATOM 163 CD1 LEU A 15 -0.722 0.725 -0.151 1.00 0.00 C ATOM 164 CD2 LEU A 15 1.057 1.208 -1.841 1.00 0.00 C ATOM 0 HA LEU A 15 1.925 -1.666 -2.303 1.00 0.00 H new ATOM 0 HB2 LEU A 15 0.667 -1.283 0.417 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.050 -0.321 -0.069 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.316 -0.423 -1.901 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.378 1.426 -0.667 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.320 -0.066 0.300 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.169 1.251 0.627 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.376 1.903 -2.333 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.655 1.745 -1.105 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.715 0.758 -2.584 1.00 0.00 H new ATOM 176 N PRO A 16 4.106 -1.942 -0.962 1.00 0.00 N ATOM 177 CA PRO A 16 5.412 -2.366 -0.449 1.00 0.00 C ATOM 178 C PRO A 16 5.536 -2.166 1.058 1.00 0.00 C ATOM 179 O PRO A 16 4.543 -1.928 1.744 1.00 0.00 O ATOM 180 CB PRO A 16 6.397 -1.458 -1.191 1.00 0.00 C ATOM 181 CG PRO A 16 5.604 -0.246 -1.540 1.00 0.00 C ATOM 182 CD PRO A 16 4.200 -0.725 -1.786 1.00 0.00 C ATOM 0 HA PRO A 16 5.587 -3.430 -0.610 1.00 0.00 H new ATOM 0 HB2 PRO A 16 7.252 -1.205 -0.564 1.00 0.00 H new ATOM 0 HB3 PRO A 16 6.789 -1.945 -2.084 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.631 0.484 -0.731 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.010 0.244 -2.425 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.463 0.020 -1.487 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.027 -0.939 -2.841 1.00 0.00 H new ATOM 190 N GLU A 17 6.760 -2.264 1.565 1.00 0.00 N ATOM 191 CA GLU A 17 7.012 -2.095 2.991 1.00 0.00 C ATOM 192 C GLU A 17 7.511 -0.684 3.292 1.00 0.00 C ATOM 193 O GLU A 17 7.497 -0.241 4.439 1.00 0.00 O ATOM 194 CB GLU A 17 8.034 -3.124 3.478 1.00 0.00 C ATOM 195 CG GLU A 17 9.451 -2.844 3.007 1.00 0.00 C ATOM 196 CD GLU A 17 10.469 -3.777 3.634 1.00 0.00 C ATOM 197 OE1 GLU A 17 10.392 -4.997 3.377 1.00 0.00 O ATOM 198 OE2 GLU A 17 11.342 -3.288 4.380 1.00 0.00 O ATOM 0 H GLU A 17 7.593 -2.460 1.010 1.00 0.00 H new ATOM 0 HA GLU A 17 6.072 -2.250 3.520 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.021 -3.149 4.568 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.734 -4.113 3.132 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.495 -2.940 1.922 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.712 -1.813 3.246 1.00 0.00 H new ATOM 205 N ASN A 18 7.954 0.014 2.251 1.00 0.00 N ATOM 206 CA ASN A 18 8.459 1.374 2.403 1.00 0.00 C ATOM 207 C ASN A 18 7.371 2.397 2.092 1.00 0.00 C ATOM 208 O ASN A 18 7.661 3.550 1.773 1.00 0.00 O ATOM 209 CB ASN A 18 9.662 1.598 1.485 1.00 0.00 C ATOM 210 CG ASN A 18 9.526 0.866 0.164 1.00 0.00 C ATOM 211 OD1 ASN A 18 9.284 -0.340 0.132 1.00 0.00 O ATOM 212 ND2 ASN A 18 9.682 1.595 -0.935 1.00 0.00 N ATOM 0 H ASN A 18 7.974 -0.339 1.294 1.00 0.00 H new ATOM 0 HA ASN A 18 8.771 1.506 3.439 1.00 0.00 H new ATOM 0 HB2 ASN A 18 9.777 2.665 1.296 1.00 0.00 H new ATOM 0 HB3 ASN A 18 10.568 1.264 1.990 1.00 0.00 H new ATOM 0 HD21 ASN A 18 9.602 1.157 -1.853 1.00 0.00 H new ATOM 0 HD22 ASN A 18 9.882 2.593 -0.861 1.00 0.00 H new ATOM 219 N TRP A 19 6.118 1.967 2.189 1.00 0.00 N ATOM 220 CA TRP A 19 4.986 2.845 1.919 1.00 0.00 C ATOM 221 C TRP A 19 3.898 2.672 2.973 1.00 0.00 C ATOM 222 O TRP A 19 3.864 1.666 3.681 1.00 0.00 O ATOM 223 CB TRP A 19 4.415 2.563 0.528 1.00 0.00 C ATOM 224 CG TRP A 19 5.283 3.067 -0.584 1.00 0.00 C ATOM 225 CD1 TRP A 19 6.528 2.616 -0.920 1.00 0.00 C ATOM 226 CD2 TRP A 19 4.973 4.118 -1.505 1.00 0.00 C ATOM 227 NE1 TRP A 19 7.010 3.325 -1.994 1.00 0.00 N ATOM 228 CE2 TRP A 19 6.075 4.251 -2.373 1.00 0.00 C ATOM 229 CE3 TRP A 19 3.871 4.958 -1.683 1.00 0.00 C ATOM 230 CZ2 TRP A 19 6.105 5.191 -3.399 1.00 0.00 C ATOM 231 CZ3 TRP A 19 3.902 5.891 -2.702 1.00 0.00 C ATOM 232 CH2 TRP A 19 5.012 6.001 -3.550 1.00 0.00 C ATOM 0 H TRP A 19 5.861 1.016 2.453 1.00 0.00 H new ATOM 0 HA TRP A 19 5.341 3.875 1.956 1.00 0.00 H new ATOM 0 HB2 TRP A 19 4.275 1.488 0.412 1.00 0.00 H new ATOM 0 HB3 TRP A 19 3.430 3.023 0.447 1.00 0.00 H new ATOM 0 HD1 TRP A 19 7.056 1.820 -0.416 1.00 0.00 H new ATOM 0 HE1 TRP A 19 7.918 3.184 -2.437 1.00 0.00 H new ATOM 0 HE3 TRP A 19 3.010 4.880 -1.036 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 6.960 5.278 -4.053 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 3.056 6.547 -2.847 1.00 0.00 H new ATOM 0 HH2 TRP A 19 5.005 6.739 -4.338 1.00 0.00 H new ATOM 243 N GLU A 20 3.012 3.658 3.072 1.00 0.00 N ATOM 244 CA GLU A 20 1.924 3.612 4.041 1.00 0.00 C ATOM 245 C GLU A 20 0.746 4.465 3.578 1.00 0.00 C ATOM 246 O GLU A 20 0.839 5.691 3.522 1.00 0.00 O ATOM 247 CB GLU A 20 2.410 4.094 5.410 1.00 0.00 C ATOM 248 CG GLU A 20 1.676 3.454 6.576 1.00 0.00 C ATOM 249 CD GLU A 20 2.503 3.439 7.848 1.00 0.00 C ATOM 250 OE1 GLU A 20 3.115 4.478 8.169 1.00 0.00 O ATOM 251 OE2 GLU A 20 2.537 2.387 8.521 1.00 0.00 O ATOM 0 H GLU A 20 3.027 4.498 2.493 1.00 0.00 H new ATOM 0 HA GLU A 20 1.590 2.578 4.125 1.00 0.00 H new ATOM 0 HB2 GLU A 20 3.475 3.884 5.503 1.00 0.00 H new ATOM 0 HB3 GLU A 20 2.293 5.176 5.468 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.747 3.995 6.757 1.00 0.00 H new ATOM 0 HG3 GLU A 20 1.403 2.432 6.312 1.00 0.00 H new ATOM 258 N MET A 21 -0.360 3.806 3.248 1.00 0.00 N ATOM 259 CA MET A 21 -1.556 4.504 2.790 1.00 0.00 C ATOM 260 C MET A 21 -2.438 4.901 3.969 1.00 0.00 C ATOM 261 O MET A 21 -2.945 4.045 4.693 1.00 0.00 O ATOM 262 CB MET A 21 -2.346 3.623 1.821 1.00 0.00 C ATOM 263 CG MET A 21 -3.543 4.325 1.199 1.00 0.00 C ATOM 264 SD MET A 21 -4.291 3.372 -0.136 1.00 0.00 S ATOM 265 CE MET A 21 -5.195 2.137 0.794 1.00 0.00 C ATOM 0 H MET A 21 -0.453 2.791 3.289 1.00 0.00 H new ATOM 0 HA MET A 21 -1.242 5.410 2.272 1.00 0.00 H new ATOM 0 HB2 MET A 21 -1.681 3.284 1.027 1.00 0.00 H new ATOM 0 HB3 MET A 21 -2.691 2.734 2.350 1.00 0.00 H new ATOM 0 HG2 MET A 21 -4.291 4.512 1.970 1.00 0.00 H new ATOM 0 HG3 MET A 21 -3.231 5.296 0.816 1.00 0.00 H new ATOM 0 HE1 MET A 21 -5.713 1.470 0.105 1.00 0.00 H new ATOM 0 HE2 MET A 21 -4.500 1.560 1.404 1.00 0.00 H new ATOM 0 HE3 MET A 21 -5.923 2.628 1.439 1.00 0.00 H new ATOM 275 N ALA A 22 -2.617 6.204 4.156 1.00 0.00 N ATOM 276 CA ALA A 22 -3.439 6.714 5.246 1.00 0.00 C ATOM 277 C ALA A 22 -4.303 7.882 4.783 1.00 0.00 C ATOM 278 O ALA A 22 -3.992 8.542 3.791 1.00 0.00 O ATOM 279 CB ALA A 22 -2.563 7.135 6.416 1.00 0.00 C ATOM 0 H ALA A 22 -2.203 6.926 3.566 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.102 5.913 5.573 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.191 7.514 7.223 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.994 6.276 6.772 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.876 7.917 6.093 1.00 0.00 H new ATOM 285 N TYR A 23 -5.389 8.132 5.506 1.00 0.00 N ATOM 286 CA TYR A 23 -6.300 9.219 5.166 1.00 0.00 C ATOM 287 C TYR A 23 -6.069 10.426 6.071 1.00 0.00 C ATOM 288 O TYR A 23 -5.774 10.281 7.257 1.00 0.00 O ATOM 289 CB TYR A 23 -7.751 8.752 5.282 1.00 0.00 C ATOM 290 CG TYR A 23 -8.057 7.516 4.465 1.00 0.00 C ATOM 291 CD1 TYR A 23 -7.463 6.296 4.766 1.00 0.00 C ATOM 292 CD2 TYR A 23 -8.938 7.569 3.392 1.00 0.00 C ATOM 293 CE1 TYR A 23 -7.738 5.165 4.022 1.00 0.00 C ATOM 294 CE2 TYR A 23 -9.220 6.443 2.644 1.00 0.00 C ATOM 295 CZ TYR A 23 -8.618 5.244 2.962 1.00 0.00 C ATOM 296 OH TYR A 23 -8.895 4.120 2.218 1.00 0.00 O ATOM 0 H TYR A 23 -5.660 7.597 6.331 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.102 9.516 4.136 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -7.976 8.550 6.329 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.410 9.560 4.964 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.775 6.231 5.596 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -9.410 8.507 3.139 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.267 4.225 4.268 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -9.909 6.501 1.814 1.00 0.00 H new ATOM 0 HH TYR A 23 -9.534 4.346 1.510 1.00 0.00 H new ATOM 306 N THR A 24 -6.206 11.619 5.501 1.00 0.00 N ATOM 307 CA THR A 24 -6.012 12.852 6.253 1.00 0.00 C ATOM 308 C THR A 24 -7.156 13.084 7.233 1.00 0.00 C ATOM 309 O THR A 24 -8.183 12.409 7.172 1.00 0.00 O ATOM 310 CB THR A 24 -5.899 14.070 5.316 1.00 0.00 C ATOM 311 OG1 THR A 24 -7.091 14.198 4.533 1.00 0.00 O ATOM 312 CG2 THR A 24 -4.694 13.936 4.397 1.00 0.00 C ATOM 0 H THR A 24 -6.451 11.757 4.520 1.00 0.00 H new ATOM 0 HA THR A 24 -5.080 12.741 6.807 1.00 0.00 H new ATOM 0 HB THR A 24 -5.770 14.962 5.929 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.601 14.977 4.838 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.635 14.807 3.745 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.786 13.869 4.996 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.797 13.036 3.791 1.00 0.00 H new ATOM 320 N GLU A 25 -6.972 14.043 8.135 1.00 0.00 N ATOM 321 CA GLU A 25 -7.991 14.363 9.128 1.00 0.00 C ATOM 322 C GLU A 25 -9.359 14.521 8.472 1.00 0.00 C ATOM 323 O GLU A 25 -10.357 13.990 8.958 1.00 0.00 O ATOM 324 CB GLU A 25 -7.621 15.645 9.877 1.00 0.00 C ATOM 325 CG GLU A 25 -6.708 15.412 11.069 1.00 0.00 C ATOM 326 CD GLU A 25 -7.275 14.404 12.050 1.00 0.00 C ATOM 327 OE1 GLU A 25 -8.045 14.813 12.943 1.00 0.00 O ATOM 328 OE2 GLU A 25 -6.949 13.205 11.922 1.00 0.00 O ATOM 0 H GLU A 25 -6.127 14.611 8.199 1.00 0.00 H new ATOM 0 HA GLU A 25 -8.041 13.538 9.838 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -7.133 16.332 9.185 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -8.534 16.132 10.219 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -5.737 15.063 10.716 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -6.539 16.358 11.583 1.00 0.00 H new ATOM 335 N ASN A 26 -9.397 15.256 7.366 1.00 0.00 N ATOM 336 CA ASN A 26 -10.643 15.485 6.643 1.00 0.00 C ATOM 337 C ASN A 26 -11.196 14.178 6.083 1.00 0.00 C ATOM 338 O ASN A 26 -12.403 13.940 6.109 1.00 0.00 O ATOM 339 CB ASN A 26 -10.421 16.486 5.507 1.00 0.00 C ATOM 340 CG ASN A 26 -11.669 17.289 5.193 1.00 0.00 C ATOM 341 OD1 ASN A 26 -12.473 17.580 6.078 1.00 0.00 O ATOM 342 ND2 ASN A 26 -11.835 17.652 3.926 1.00 0.00 N ATOM 0 H ASN A 26 -8.580 15.703 6.951 1.00 0.00 H new ATOM 0 HA ASN A 26 -11.370 15.895 7.344 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.613 17.166 5.778 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -10.101 15.952 4.612 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.655 18.194 3.654 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -11.142 17.389 3.225 1.00 0.00 H new ATOM 349 N GLY A 27 -10.303 13.333 5.576 1.00 0.00 N ATOM 350 CA GLY A 27 -10.720 12.061 5.017 1.00 0.00 C ATOM 351 C GLY A 27 -10.152 11.821 3.632 1.00 0.00 C ATOM 352 O GLY A 27 -10.695 11.032 2.860 1.00 0.00 O ATOM 0 H GLY A 27 -9.299 13.507 5.543 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -10.404 11.256 5.680 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -11.808 12.028 4.971 1.00 0.00 H new ATOM 356 N GLU A 28 -9.056 12.506 3.317 1.00 0.00 N ATOM 357 CA GLU A 28 -8.416 12.365 2.015 1.00 0.00 C ATOM 358 C GLU A 28 -7.399 11.228 2.029 1.00 0.00 C ATOM 359 O GLU A 28 -6.431 11.255 2.789 1.00 0.00 O ATOM 360 CB GLU A 28 -7.731 13.672 1.614 1.00 0.00 C ATOM 361 CG GLU A 28 -8.582 14.907 1.862 1.00 0.00 C ATOM 362 CD GLU A 28 -8.229 16.054 0.935 1.00 0.00 C ATOM 363 OE1 GLU A 28 -7.185 16.701 1.165 1.00 0.00 O ATOM 364 OE2 GLU A 28 -8.995 16.305 -0.018 1.00 0.00 O ATOM 0 H GLU A 28 -8.594 13.163 3.946 1.00 0.00 H new ATOM 0 HA GLU A 28 -9.188 12.129 1.283 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -6.797 13.768 2.168 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -7.471 13.627 0.556 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -9.634 14.651 1.733 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -8.457 15.229 2.896 1.00 0.00 H new ATOM 371 N VAL A 29 -7.625 10.228 1.183 1.00 0.00 N ATOM 372 CA VAL A 29 -6.729 9.081 1.097 1.00 0.00 C ATOM 373 C VAL A 29 -5.443 9.443 0.363 1.00 0.00 C ATOM 374 O VAL A 29 -5.471 9.838 -0.803 1.00 0.00 O ATOM 375 CB VAL A 29 -7.401 7.896 0.378 1.00 0.00 C ATOM 376 CG1 VAL A 29 -7.583 8.201 -1.101 1.00 0.00 C ATOM 377 CG2 VAL A 29 -6.588 6.625 0.573 1.00 0.00 C ATOM 0 H VAL A 29 -8.422 10.189 0.547 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.491 8.788 2.119 1.00 0.00 H new ATOM 0 HB VAL A 29 -8.387 7.740 0.815 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -8.059 7.352 -1.592 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.210 9.085 -1.216 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -6.610 8.385 -1.557 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.077 5.798 0.059 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.588 6.766 0.164 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.516 6.399 1.637 1.00 0.00 H new ATOM 387 N TYR A 30 -4.316 9.304 1.052 1.00 0.00 N ATOM 388 CA TYR A 30 -3.018 9.619 0.466 1.00 0.00 C ATOM 389 C TYR A 30 -2.038 8.466 0.665 1.00 0.00 C ATOM 390 O TYR A 30 -2.305 7.531 1.420 1.00 0.00 O ATOM 391 CB TYR A 30 -2.452 10.897 1.086 1.00 0.00 C ATOM 392 CG TYR A 30 -2.226 10.799 2.578 1.00 0.00 C ATOM 393 CD1 TYR A 30 -3.261 11.038 3.474 1.00 0.00 C ATOM 394 CD2 TYR A 30 -0.979 10.466 3.091 1.00 0.00 C ATOM 395 CE1 TYR A 30 -3.059 10.950 4.838 1.00 0.00 C ATOM 396 CE2 TYR A 30 -0.768 10.375 4.454 1.00 0.00 C ATOM 397 CZ TYR A 30 -1.811 10.618 5.323 1.00 0.00 C ATOM 398 OH TYR A 30 -1.607 10.528 6.680 1.00 0.00 O ATOM 0 H TYR A 30 -4.275 8.975 2.017 1.00 0.00 H new ATOM 0 HA TYR A 30 -3.158 9.774 -0.604 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -1.507 11.139 0.599 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -3.135 11.722 0.884 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -4.240 11.297 3.098 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -0.160 10.275 2.413 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -3.874 11.140 5.521 1.00 0.00 H new ATOM 0 HE2 TYR A 30 0.208 10.115 4.836 1.00 0.00 H new ATOM 0 HH TYR A 30 -0.674 10.284 6.855 1.00 0.00 H new ATOM 408 N PHE A 31 -0.900 8.542 -0.018 1.00 0.00 N ATOM 409 CA PHE A 31 0.121 7.506 0.081 1.00 0.00 C ATOM 410 C PHE A 31 1.430 8.083 0.613 1.00 0.00 C ATOM 411 O PHE A 31 1.943 9.072 0.089 1.00 0.00 O ATOM 412 CB PHE A 31 0.355 6.857 -1.284 1.00 0.00 C ATOM 413 CG PHE A 31 -0.825 6.073 -1.784 1.00 0.00 C ATOM 414 CD1 PHE A 31 -1.887 6.712 -2.403 1.00 0.00 C ATOM 415 CD2 PHE A 31 -0.870 4.696 -1.636 1.00 0.00 C ATOM 416 CE1 PHE A 31 -2.973 5.992 -2.863 1.00 0.00 C ATOM 417 CE2 PHE A 31 -1.954 3.971 -2.095 1.00 0.00 C ATOM 418 CZ PHE A 31 -3.006 4.620 -2.710 1.00 0.00 C ATOM 0 H PHE A 31 -0.662 9.310 -0.646 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.233 6.748 0.779 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.600 7.633 -2.009 1.00 0.00 H new ATOM 0 HB3 PHE A 31 1.220 6.196 -1.220 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -1.866 7.785 -2.527 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -0.049 4.183 -1.157 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -3.796 6.502 -3.342 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -1.978 2.898 -1.973 1.00 0.00 H new ATOM 0 HZ PHE A 31 -3.853 4.056 -3.071 1.00 0.00 H new ATOM 428 N ILE A 32 1.964 7.458 1.657 1.00 0.00 N ATOM 429 CA ILE A 32 3.213 7.908 2.260 1.00 0.00 C ATOM 430 C ILE A 32 4.398 7.110 1.729 1.00 0.00 C ATOM 431 O ILE A 32 4.449 5.888 1.868 1.00 0.00 O ATOM 432 CB ILE A 32 3.173 7.788 3.794 1.00 0.00 C ATOM 433 CG1 ILE A 32 2.435 8.982 4.403 1.00 0.00 C ATOM 434 CG2 ILE A 32 4.584 7.688 4.355 1.00 0.00 C ATOM 435 CD1 ILE A 32 3.332 10.168 4.681 1.00 0.00 C ATOM 0 H ILE A 32 1.551 6.639 2.103 1.00 0.00 H new ATOM 0 HA ILE A 32 3.334 8.957 1.990 1.00 0.00 H new ATOM 0 HB ILE A 32 2.633 6.879 4.058 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.638 9.290 3.726 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.960 8.670 5.333 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.539 7.604 5.441 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.078 6.808 3.943 1.00 0.00 H new ATOM 0 HG23 ILE A 32 5.148 8.581 4.084 1.00 0.00 H new ATOM 0 HD11 ILE A 32 2.742 10.977 5.112 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.114 9.876 5.382 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.787 10.506 3.750 1.00 0.00 H new ATOM 447 N ASP A 33 5.351 7.809 1.122 1.00 0.00 N ATOM 448 CA ASP A 33 6.539 7.166 0.572 1.00 0.00 C ATOM 449 C ASP A 33 7.756 7.427 1.455 1.00 0.00 C ATOM 450 O ASP A 33 8.356 8.501 1.401 1.00 0.00 O ATOM 451 CB ASP A 33 6.806 7.669 -0.848 1.00 0.00 C ATOM 452 CG ASP A 33 8.111 7.142 -1.412 1.00 0.00 C ATOM 453 OD1 ASP A 33 9.125 7.164 -0.683 1.00 0.00 O ATOM 454 OD2 ASP A 33 8.118 6.707 -2.582 1.00 0.00 O ATOM 0 H ASP A 33 5.324 8.821 0.998 1.00 0.00 H new ATOM 0 HA ASP A 33 6.359 6.091 0.541 1.00 0.00 H new ATOM 0 HB2 ASP A 33 5.984 7.368 -1.498 1.00 0.00 H new ATOM 0 HB3 ASP A 33 6.828 8.759 -0.846 1.00 0.00 H new ATOM 459 N HIS A 34 8.114 6.438 2.268 1.00 0.00 N ATOM 460 CA HIS A 34 9.259 6.561 3.163 1.00 0.00 C ATOM 461 C HIS A 34 10.568 6.501 2.382 1.00 0.00 C ATOM 462 O HIS A 34 11.448 7.342 2.561 1.00 0.00 O ATOM 463 CB HIS A 34 9.229 5.454 4.217 1.00 0.00 C ATOM 464 CG HIS A 34 8.027 5.508 5.109 1.00 0.00 C ATOM 465 ND1 HIS A 34 8.081 5.928 6.421 1.00 0.00 N ATOM 466 CD2 HIS A 34 6.733 5.192 4.869 1.00 0.00 C ATOM 467 CE1 HIS A 34 6.872 5.867 6.950 1.00 0.00 C ATOM 468 NE2 HIS A 34 6.036 5.424 6.029 1.00 0.00 N ATOM 0 H HIS A 34 7.628 5.543 2.325 1.00 0.00 H new ATOM 0 HA HIS A 34 9.198 7.529 3.661 1.00 0.00 H new ATOM 0 HB2 HIS A 34 9.256 4.486 3.716 1.00 0.00 H new ATOM 0 HB3 HIS A 34 10.129 5.522 4.829 1.00 0.00 H new ATOM 0 HD2 HIS A 34 6.325 4.826 3.939 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.612 6.134 7.964 1.00 0.00 H new ATOM 0 HE2 HIS A 34 5.035 5.278 6.158 1.00 0.00 H new ATOM 476 N ASN A 35 10.689 5.501 1.515 1.00 0.00 N ATOM 477 CA ASN A 35 11.891 5.331 0.707 1.00 0.00 C ATOM 478 C ASN A 35 12.464 6.683 0.293 1.00 0.00 C ATOM 479 O ASN A 35 13.676 6.835 0.136 1.00 0.00 O ATOM 480 CB ASN A 35 11.582 4.492 -0.535 1.00 0.00 C ATOM 481 CG ASN A 35 10.332 4.962 -1.253 1.00 0.00 C ATOM 482 OD1 ASN A 35 9.173 4.555 -0.750 1.00 0.00 O flip ATOM 483 ND2 ASN A 35 10.408 5.684 -2.248 1.00 0.00 N flip ATOM 0 H ASN A 35 9.969 4.796 1.354 1.00 0.00 H new ATOM 0 HA ASN A 35 12.635 4.812 1.311 1.00 0.00 H new ATOM 0 HB2 ASN A 35 12.429 4.535 -1.220 1.00 0.00 H new ATOM 0 HB3 ASN A 35 11.460 3.449 -0.244 1.00 0.00 H new ATOM 0 HD21 ASN A 35 11.321 5.973 -2.600 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.558 5.993 -2.720 1.00 0.00 H new ATOM 490 N THR A 36 11.584 7.663 0.117 1.00 0.00 N ATOM 491 CA THR A 36 12.000 9.002 -0.279 1.00 0.00 C ATOM 492 C THR A 36 11.445 10.056 0.673 1.00 0.00 C ATOM 493 O THR A 36 11.802 11.231 0.591 1.00 0.00 O ATOM 494 CB THR A 36 11.544 9.331 -1.713 1.00 0.00 C ATOM 495 OG1 THR A 36 10.125 9.174 -1.824 1.00 0.00 O ATOM 496 CG2 THR A 36 12.239 8.430 -2.723 1.00 0.00 C ATOM 0 H THR A 36 10.578 7.554 0.243 1.00 0.00 H new ATOM 0 HA THR A 36 13.089 9.018 -0.239 1.00 0.00 H new ATOM 0 HB THR A 36 11.813 10.365 -1.927 1.00 0.00 H new ATOM 0 HG1 THR A 36 9.794 8.646 -1.068 1.00 0.00 H new ATOM 0 HG21 THR A 36 11.901 8.681 -3.728 1.00 0.00 H new ATOM 0 HG22 THR A 36 13.318 8.573 -2.657 1.00 0.00 H new ATOM 0 HG23 THR A 36 11.997 7.389 -2.509 1.00 0.00 H new ATOM 504 N LYS A 37 10.571 9.627 1.577 1.00 0.00 N ATOM 505 CA LYS A 37 9.967 10.532 2.547 1.00 0.00 C ATOM 506 C LYS A 37 9.112 11.585 1.850 1.00 0.00 C ATOM 507 O LYS A 37 9.191 12.773 2.165 1.00 0.00 O ATOM 508 CB LYS A 37 11.053 11.214 3.383 1.00 0.00 C ATOM 509 CG LYS A 37 11.962 10.239 4.110 1.00 0.00 C ATOM 510 CD LYS A 37 13.162 9.856 3.260 1.00 0.00 C ATOM 511 CE LYS A 37 14.256 9.213 4.098 1.00 0.00 C ATOM 512 NZ LYS A 37 13.835 7.891 4.640 1.00 0.00 N ATOM 0 H LYS A 37 10.265 8.657 1.658 1.00 0.00 H new ATOM 0 HA LYS A 37 9.325 9.945 3.204 1.00 0.00 H new ATOM 0 HB2 LYS A 37 11.658 11.846 2.732 1.00 0.00 H new ATOM 0 HB3 LYS A 37 10.579 11.870 4.113 1.00 0.00 H new ATOM 0 HG2 LYS A 37 12.304 10.686 5.044 1.00 0.00 H new ATOM 0 HG3 LYS A 37 11.400 9.343 4.373 1.00 0.00 H new ATOM 0 HD2 LYS A 37 12.849 9.166 2.477 1.00 0.00 H new ATOM 0 HD3 LYS A 37 13.556 10.743 2.764 1.00 0.00 H new ATOM 0 HE2 LYS A 37 15.152 9.088 3.491 1.00 0.00 H new ATOM 0 HE3 LYS A 37 14.519 9.876 4.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 14.627 7.220 4.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 13.555 7.997 5.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 13.029 7.531 4.091 1.00 0.00 H new ATOM 526 N THR A 38 8.292 11.142 0.901 1.00 0.00 N ATOM 527 CA THR A 38 7.421 12.046 0.160 1.00 0.00 C ATOM 528 C THR A 38 5.961 11.628 0.286 1.00 0.00 C ATOM 529 O THR A 38 5.656 10.517 0.721 1.00 0.00 O ATOM 530 CB THR A 38 7.803 12.096 -1.331 1.00 0.00 C ATOM 531 OG1 THR A 38 9.224 12.200 -1.470 1.00 0.00 O ATOM 532 CG2 THR A 38 7.133 13.274 -2.022 1.00 0.00 C ATOM 0 H THR A 38 8.213 10.162 0.628 1.00 0.00 H new ATOM 0 HA THR A 38 7.550 13.038 0.594 1.00 0.00 H new ATOM 0 HB THR A 38 7.459 11.175 -1.802 1.00 0.00 H new ATOM 0 HG1 THR A 38 9.608 11.306 -1.585 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.418 13.289 -3.074 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.050 13.176 -1.940 1.00 0.00 H new ATOM 0 HG23 THR A 38 7.450 14.203 -1.547 1.00 0.00 H new ATOM 540 N THR A 39 5.058 12.525 -0.099 1.00 0.00 N ATOM 541 CA THR A 39 3.629 12.250 -0.029 1.00 0.00 C ATOM 542 C THR A 39 2.958 12.480 -1.378 1.00 0.00 C ATOM 543 O THR A 39 3.188 13.498 -2.031 1.00 0.00 O ATOM 544 CB THR A 39 2.939 13.129 1.031 1.00 0.00 C ATOM 545 OG1 THR A 39 3.544 14.426 1.061 1.00 0.00 O ATOM 546 CG2 THR A 39 3.031 12.489 2.408 1.00 0.00 C ATOM 0 H THR A 39 5.292 13.449 -0.463 1.00 0.00 H new ATOM 0 HA THR A 39 3.522 11.202 0.253 1.00 0.00 H new ATOM 0 HB THR A 39 1.887 13.225 0.762 1.00 0.00 H new ATOM 0 HG1 THR A 39 3.099 14.979 1.736 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.537 13.128 3.140 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.544 11.514 2.389 1.00 0.00 H new ATOM 0 HG23 THR A 39 4.079 12.366 2.683 1.00 0.00 H new ATOM 554 N SER A 40 2.127 11.529 -1.791 1.00 0.00 N ATOM 555 CA SER A 40 1.424 11.627 -3.065 1.00 0.00 C ATOM 556 C SER A 40 -0.074 11.407 -2.877 1.00 0.00 C ATOM 557 O SER A 40 -0.513 10.892 -1.849 1.00 0.00 O ATOM 558 CB SER A 40 1.980 10.605 -4.058 1.00 0.00 C ATOM 559 OG SER A 40 1.794 11.038 -5.394 1.00 0.00 O ATOM 0 H SER A 40 1.924 10.681 -1.262 1.00 0.00 H new ATOM 0 HA SER A 40 1.579 12.630 -3.462 1.00 0.00 H new ATOM 0 HB2 SER A 40 3.042 10.449 -3.868 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.485 9.645 -3.912 1.00 0.00 H new ATOM 0 HG SER A 40 2.159 10.368 -6.009 1.00 0.00 H new ATOM 565 N TRP A 41 -0.853 11.802 -3.878 1.00 0.00 N ATOM 566 CA TRP A 41 -2.302 11.649 -3.824 1.00 0.00 C ATOM 567 C TRP A 41 -2.741 10.367 -4.524 1.00 0.00 C ATOM 568 O TRP A 41 -3.750 9.763 -4.159 1.00 0.00 O ATOM 569 CB TRP A 41 -2.987 12.856 -4.468 1.00 0.00 C ATOM 570 CG TRP A 41 -2.937 14.090 -3.619 1.00 0.00 C ATOM 571 CD1 TRP A 41 -2.304 15.263 -3.915 1.00 0.00 C ATOM 572 CD2 TRP A 41 -3.543 14.272 -2.334 1.00 0.00 C ATOM 573 NE1 TRP A 41 -2.479 16.163 -2.892 1.00 0.00 N ATOM 574 CE2 TRP A 41 -3.236 15.580 -1.911 1.00 0.00 C ATOM 575 CE3 TRP A 41 -4.316 13.458 -1.502 1.00 0.00 C ATOM 576 CZ2 TRP A 41 -3.676 16.089 -0.691 1.00 0.00 C ATOM 577 CZ3 TRP A 41 -4.751 13.965 -0.292 1.00 0.00 C ATOM 578 CH2 TRP A 41 -4.431 15.270 0.104 1.00 0.00 C ATOM 0 H TRP A 41 -0.506 12.230 -4.736 1.00 0.00 H new ATOM 0 HA TRP A 41 -2.597 11.588 -2.776 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -2.514 13.064 -5.427 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -4.028 12.607 -4.674 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -1.747 15.455 -4.820 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -2.106 17.112 -2.867 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -4.569 12.451 -1.799 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -3.430 17.095 -0.383 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -5.348 13.344 0.360 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -4.787 15.637 1.055 1.00 0.00 H new ATOM 589 N LEU A 42 -1.977 9.957 -5.530 1.00 0.00 N ATOM 590 CA LEU A 42 -2.287 8.745 -6.282 1.00 0.00 C ATOM 591 C LEU A 42 -1.480 7.560 -5.761 1.00 0.00 C ATOM 592 O LEU A 42 -0.592 7.721 -4.923 1.00 0.00 O ATOM 593 CB LEU A 42 -2.002 8.957 -7.769 1.00 0.00 C ATOM 594 CG LEU A 42 -2.940 9.917 -8.503 1.00 0.00 C ATOM 595 CD1 LEU A 42 -2.309 10.389 -9.803 1.00 0.00 C ATOM 596 CD2 LEU A 42 -4.282 9.252 -8.769 1.00 0.00 C ATOM 0 H LEU A 42 -1.138 10.445 -5.844 1.00 0.00 H new ATOM 0 HA LEU A 42 -3.346 8.526 -6.150 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -0.982 9.327 -7.874 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -2.043 7.989 -8.268 1.00 0.00 H new ATOM 0 HG LEU A 42 -3.108 10.787 -7.868 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -2.990 11.071 -10.312 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.373 10.905 -9.587 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -2.110 9.530 -10.444 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -4.936 9.950 -9.292 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -4.133 8.364 -9.384 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -4.740 8.965 -7.822 1.00 0.00 H new ATOM 608 N ASP A 43 -1.792 6.371 -6.264 1.00 0.00 N ATOM 609 CA ASP A 43 -1.094 5.159 -5.853 1.00 0.00 C ATOM 610 C ASP A 43 0.154 4.937 -6.701 1.00 0.00 C ATOM 611 O ASP A 43 0.168 5.189 -7.906 1.00 0.00 O ATOM 612 CB ASP A 43 -2.022 3.948 -5.961 1.00 0.00 C ATOM 613 CG ASP A 43 -1.271 2.669 -6.271 1.00 0.00 C ATOM 614 OD1 ASP A 43 -0.819 2.001 -5.318 1.00 0.00 O ATOM 615 OD2 ASP A 43 -1.134 2.336 -7.467 1.00 0.00 O ATOM 0 H ASP A 43 -2.525 6.221 -6.958 1.00 0.00 H new ATOM 0 HA ASP A 43 -0.788 5.280 -4.814 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -2.568 3.828 -5.025 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -2.762 4.129 -6.741 1.00 0.00 H new