USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 223 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 26 ASN : amide:sc= -4.24! C(o=-4.4!,f=-8.1!) USER MOD Set 1.2: A 29 THR OG1 : rot 180:sc= -0.163 USER MOD Single : A 13 LYS NZ :NH3+ -170:sc=-0.00235 (180deg=-0.12) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -76:sc= 1.08 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= -2.35! USER MOD Single : A 24 TYR OH : rot 150:sc= 0 USER MOD Single : A 27 HIS : no HE2:sc= -3.6! K(o=-3.6!,f=-1.3) USER MOD Single : A 30 ASN : amide:sc= -1.36 K(o=-1.4,f=-0.17) USER MOD Single : A 32 SER OG : rot 180:sc= -0.696 USER MOD Single : A 33 GLN : amide:sc= 1.11 K(o=1.1,f=-0.38) USER MOD ----------------------------------------------------------------- ATOM 57 N TRP A 11 7.588 3.975 0.687 1.00 15.00 N ATOM 58 CA TRP A 11 6.276 3.610 0.176 1.00 15.00 C ATOM 59 C TRP A 11 6.395 3.038 -1.238 1.00 15.00 C ATOM 60 O TRP A 11 6.720 3.753 -2.188 1.00 15.00 O ATOM 61 CB TRP A 11 5.343 4.834 0.183 1.00 15.00 C ATOM 62 CG TRP A 11 5.102 5.417 1.554 1.00 15.00 C ATOM 63 CD1 TRP A 11 5.998 6.100 2.324 1.00 15.00 C ATOM 64 CD2 TRP A 11 3.884 5.387 2.308 1.00 15.00 C ATOM 65 NE1 TRP A 11 5.417 6.490 3.503 1.00 15.00 N ATOM 66 CE2 TRP A 11 4.123 6.061 3.520 1.00 15.00 C ATOM 67 CE3 TRP A 11 2.618 4.857 2.080 1.00 15.00 C ATOM 68 CZ2 TRP A 11 3.143 6.215 4.496 1.00 15.00 C ATOM 69 CZ3 TRP A 11 1.644 5.009 3.047 1.00 15.00 C ATOM 70 CH2 TRP A 11 1.911 5.682 4.243 1.00 15.00 C ATOM 0 HA TRP A 11 5.850 2.844 0.824 1.00 15.00 H new ATOM 0 HB2 TRP A 11 5.769 5.606 -0.458 1.00 15.00 H new ATOM 0 HB3 TRP A 11 4.385 4.550 -0.253 1.00 15.00 H new ATOM 0 HD1 TRP A 11 7.021 6.305 2.044 1.00 15.00 H new ATOM 0 HE1 TRP A 11 5.878 7.015 4.246 1.00 15.00 H new ATOM 0 HE3 TRP A 11 2.400 4.334 1.160 1.00 15.00 H new ATOM 0 HZ2 TRP A 11 3.349 6.736 5.419 1.00 15.00 H new ATOM 0 HZ3 TRP A 11 0.659 4.601 2.876 1.00 15.00 H new ATOM 0 HH2 TRP A 11 1.129 5.782 4.981 1.00 15.00 H new ATOM 81 N GLU A 12 6.138 1.743 -1.355 1.00 15.00 N ATOM 82 CA GLU A 12 6.215 1.026 -2.622 1.00 15.00 C ATOM 83 C GLU A 12 4.874 1.066 -3.333 1.00 15.00 C ATOM 84 O GLU A 12 3.822 0.957 -2.701 1.00 15.00 O ATOM 85 CB GLU A 12 6.579 -0.444 -2.374 1.00 15.00 C ATOM 86 CG GLU A 12 7.945 -0.667 -1.745 1.00 15.00 C ATOM 87 CD GLU A 12 9.082 -0.557 -2.741 1.00 15.00 C ATOM 88 OE1 GLU A 12 8.929 -1.034 -3.888 1.00 15.00 O1- ATOM 89 OE2 GLU A 12 10.145 -0.019 -2.373 1.00 15.00 O ATOM 0 H GLU A 12 5.868 1.154 -0.567 1.00 15.00 H new ATOM 0 HA GLU A 12 6.977 1.506 -3.236 1.00 15.00 H new ATOM 0 HB2 GLU A 12 5.821 -0.887 -1.728 1.00 15.00 H new ATOM 0 HB3 GLU A 12 6.541 -0.978 -3.323 1.00 15.00 H new ATOM 0 HG2 GLU A 12 8.095 0.062 -0.949 1.00 15.00 H new ATOM 0 HG3 GLU A 12 7.969 -1.654 -1.282 1.00 15.00 H new ATOM 96 N LYS A 13 4.907 1.185 -4.644 1.00 15.00 N ATOM 97 CA LYS A 13 3.692 1.114 -5.426 1.00 15.00 C ATOM 98 C LYS A 13 3.425 -0.327 -5.823 1.00 15.00 C ATOM 99 O LYS A 13 4.019 -0.844 -6.770 1.00 15.00 O ATOM 100 CB LYS A 13 3.782 2.000 -6.664 1.00 15.00 C ATOM 101 CG LYS A 13 3.893 3.479 -6.357 1.00 15.00 C ATOM 102 CD LYS A 13 2.725 3.970 -5.528 1.00 15.00 C ATOM 103 CE LYS A 13 1.392 3.809 -6.240 1.00 15.00 C ATOM 104 NZ LYS A 13 1.348 4.561 -7.523 1.00 15.00 N1+ ATOM 0 H LYS A 13 5.758 1.331 -5.188 1.00 15.00 H new ATOM 0 HA LYS A 13 2.865 1.479 -4.817 1.00 15.00 H new ATOM 0 HB2 LYS A 13 4.647 1.696 -7.254 1.00 15.00 H new ATOM 0 HB3 LYS A 13 2.900 1.833 -7.282 1.00 15.00 H new ATOM 0 HG2 LYS A 13 4.824 3.671 -5.823 1.00 15.00 H new ATOM 0 HG3 LYS A 13 3.939 4.041 -7.290 1.00 15.00 H new ATOM 0 HD2 LYS A 13 2.698 3.422 -4.586 1.00 15.00 H new ATOM 0 HD3 LYS A 13 2.876 5.021 -5.281 1.00 15.00 H new ATOM 0 HE2 LYS A 13 1.210 2.752 -6.434 1.00 15.00 H new ATOM 0 HE3 LYS A 13 0.590 4.156 -5.589 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 0.375 4.564 -7.890 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 1.661 5.540 -7.363 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 1.977 4.105 -8.214 1.00 15.00 H new ATOM 118 N ARG A 14 2.567 -0.979 -5.063 1.00 15.00 N ATOM 119 CA ARG A 14 2.277 -2.388 -5.260 1.00 15.00 C ATOM 120 C ARG A 14 0.813 -2.561 -5.638 1.00 15.00 C ATOM 121 O ARG A 14 -0.039 -1.771 -5.224 1.00 15.00 O ATOM 122 CB ARG A 14 2.603 -3.174 -3.982 1.00 15.00 C ATOM 123 CG ARG A 14 2.420 -4.679 -4.122 1.00 15.00 C ATOM 124 CD ARG A 14 2.816 -5.416 -2.853 1.00 15.00 C ATOM 125 NE ARG A 14 4.250 -5.330 -2.580 1.00 15.00 N ATOM 126 CZ ARG A 14 4.827 -5.804 -1.475 1.00 15.00 C ATOM 127 NH1 ARG A 14 4.089 -6.344 -0.512 1.00 15.00 N1+ ATOM 128 NH2 ARG A 14 6.142 -5.725 -1.335 1.00 15.00 N ATOM 0 H ARG A 14 2.052 -0.550 -4.294 1.00 15.00 H new ATOM 0 HA ARG A 14 2.895 -2.776 -6.069 1.00 15.00 H new ATOM 0 HB2 ARG A 14 3.634 -2.968 -3.693 1.00 15.00 H new ATOM 0 HB3 ARG A 14 1.967 -2.814 -3.173 1.00 15.00 H new ATOM 0 HG2 ARG A 14 1.379 -4.898 -4.360 1.00 15.00 H new ATOM 0 HG3 ARG A 14 3.021 -5.042 -4.956 1.00 15.00 H new ATOM 0 HD2 ARG A 14 2.263 -5.003 -2.009 1.00 15.00 H new ATOM 0 HD3 ARG A 14 2.528 -6.464 -2.940 1.00 15.00 H new ATOM 0 HE ARG A 14 4.845 -4.881 -3.276 1.00 15.00 H new ATOM 0 HH11 ARG A 14 3.076 -6.398 -0.615 1.00 15.00 H new ATOM 0 HH12 ARG A 14 4.535 -6.705 0.331 1.00 15.00 H new ATOM 0 HH21 ARG A 14 6.709 -5.303 -2.071 1.00 15.00 H new ATOM 0 HH22 ARG A 14 6.588 -6.086 -0.492 1.00 15.00 H new ATOM 142 N MET A 15 0.518 -3.591 -6.408 1.00 15.00 N ATOM 143 CA MET A 15 -0.843 -3.838 -6.850 1.00 15.00 C ATOM 144 C MET A 15 -1.569 -4.723 -5.845 1.00 15.00 C ATOM 145 O MET A 15 -1.087 -5.790 -5.473 1.00 15.00 O ATOM 146 CB MET A 15 -0.841 -4.497 -8.232 1.00 15.00 C ATOM 147 CG MET A 15 -2.233 -4.804 -8.762 1.00 15.00 C ATOM 148 SD MET A 15 -2.206 -5.561 -10.399 1.00 15.00 S ATOM 149 CE MET A 15 -3.956 -5.850 -10.656 1.00 15.00 C ATOM 0 H MET A 15 1.202 -4.271 -6.741 1.00 15.00 H new ATOM 0 HA MET A 15 -1.367 -2.885 -6.920 1.00 15.00 H new ATOM 0 HB2 MET A 15 -0.329 -3.842 -8.937 1.00 15.00 H new ATOM 0 HB3 MET A 15 -0.268 -5.423 -8.183 1.00 15.00 H new ATOM 0 HG2 MET A 15 -2.743 -5.471 -8.067 1.00 15.00 H new ATOM 0 HG3 MET A 15 -2.813 -3.882 -8.803 1.00 15.00 H new ATOM 0 HE1 MET A 15 -4.109 -6.316 -11.629 1.00 15.00 H new ATOM 0 HE2 MET A 15 -4.335 -6.509 -9.874 1.00 15.00 H new ATOM 0 HE3 MET A 15 -4.491 -4.901 -10.621 1.00 15.00 H new ATOM 159 N SER A 16 -2.737 -4.269 -5.430 1.00 15.00 N ATOM 160 CA SER A 16 -3.545 -4.966 -4.453 1.00 15.00 C ATOM 161 C SER A 16 -4.475 -5.928 -5.159 1.00 15.00 C ATOM 162 O SER A 16 -5.005 -5.620 -6.234 1.00 15.00 O ATOM 163 CB SER A 16 -4.348 -3.970 -3.621 1.00 15.00 C ATOM 164 OG SER A 16 -5.054 -3.066 -4.448 1.00 15.00 O ATOM 0 H SER A 16 -3.153 -3.400 -5.765 1.00 15.00 H new ATOM 0 HA SER A 16 -2.892 -5.525 -3.783 1.00 15.00 H new ATOM 0 HB2 SER A 16 -5.050 -4.507 -2.983 1.00 15.00 H new ATOM 0 HB3 SER A 16 -3.677 -3.417 -2.963 1.00 15.00 H new ATOM 0 HG SER A 16 -4.431 -2.404 -4.816 1.00 15.00 H new ATOM 170 N ARG A 17 -4.740 -7.027 -4.474 1.00 15.00 N ATOM 171 CA ARG A 17 -5.225 -8.258 -5.077 1.00 15.00 C ATOM 172 C ARG A 17 -6.662 -8.161 -5.596 1.00 15.00 C ATOM 173 O ARG A 17 -6.885 -8.137 -6.806 1.00 15.00 O ATOM 174 CB ARG A 17 -5.127 -9.341 -4.009 1.00 15.00 C ATOM 175 CG ARG A 17 -5.405 -10.751 -4.490 1.00 15.00 C ATOM 176 CD ARG A 17 -5.299 -11.727 -3.335 1.00 15.00 C ATOM 177 NE ARG A 17 -5.505 -13.116 -3.731 1.00 15.00 N ATOM 178 CZ ARG A 17 -5.676 -14.099 -2.853 1.00 15.00 C ATOM 179 NH1 ARG A 17 -5.765 -13.817 -1.557 1.00 15.00 N1+ ATOM 180 NH2 ARG A 17 -5.783 -15.352 -3.270 1.00 15.00 N ATOM 0 H ARG A 17 -4.622 -7.091 -3.463 1.00 15.00 H new ATOM 0 HA ARG A 17 -4.615 -8.483 -5.952 1.00 15.00 H new ATOM 0 HB2 ARG A 17 -4.127 -9.313 -3.577 1.00 15.00 H new ATOM 0 HB3 ARG A 17 -5.827 -9.103 -3.208 1.00 15.00 H new ATOM 0 HG2 ARG A 17 -6.401 -10.803 -4.930 1.00 15.00 H new ATOM 0 HG3 ARG A 17 -4.696 -11.023 -5.272 1.00 15.00 H new ATOM 0 HD2 ARG A 17 -4.315 -11.630 -2.876 1.00 15.00 H new ATOM 0 HD3 ARG A 17 -6.034 -11.461 -2.575 1.00 15.00 H new ATOM 0 HE ARG A 17 -5.518 -13.343 -4.725 1.00 15.00 H new ATOM 0 HH11 ARG A 17 -5.702 -12.850 -1.240 1.00 15.00 H new ATOM 0 HH12 ARG A 17 -5.896 -14.568 -0.879 1.00 15.00 H new ATOM 0 HH21 ARG A 17 -5.734 -15.564 -4.267 1.00 15.00 H new ATOM 0 HH22 ARG A 17 -5.914 -16.105 -2.594 1.00 15.00 H new ATOM 194 N SER A 18 -7.627 -8.082 -4.691 1.00 15.00 N ATOM 195 CA SER A 18 -9.031 -8.163 -5.080 1.00 15.00 C ATOM 196 C SER A 18 -9.495 -6.930 -5.853 1.00 15.00 C ATOM 197 O SER A 18 -10.286 -7.041 -6.789 1.00 15.00 O ATOM 198 CB SER A 18 -9.916 -8.377 -3.852 1.00 15.00 C ATOM 199 OG SER A 18 -9.520 -9.535 -3.138 1.00 15.00 O ATOM 0 H SER A 18 -7.468 -7.963 -3.691 1.00 15.00 H new ATOM 0 HA SER A 18 -9.125 -9.019 -5.748 1.00 15.00 H new ATOM 0 HB2 SER A 18 -9.857 -7.505 -3.200 1.00 15.00 H new ATOM 0 HB3 SER A 18 -10.957 -8.474 -4.161 1.00 15.00 H new ATOM 0 HG SER A 18 -10.099 -9.651 -2.356 1.00 15.00 H new ATOM 205 N SER A 19 -9.015 -5.761 -5.464 1.00 15.00 N ATOM 206 CA SER A 19 -9.484 -4.521 -6.063 1.00 15.00 C ATOM 207 C SER A 19 -8.664 -4.118 -7.286 1.00 15.00 C ATOM 208 O SER A 19 -9.072 -3.235 -8.039 1.00 15.00 O ATOM 209 CB SER A 19 -9.474 -3.402 -5.026 1.00 15.00 C ATOM 210 OG SER A 19 -10.302 -3.728 -3.926 1.00 15.00 O ATOM 0 H SER A 19 -8.305 -5.643 -4.741 1.00 15.00 H new ATOM 0 HA SER A 19 -10.505 -4.692 -6.405 1.00 15.00 H new ATOM 0 HB2 SER A 19 -8.455 -3.229 -4.681 1.00 15.00 H new ATOM 0 HB3 SER A 19 -9.817 -2.474 -5.483 1.00 15.00 H new ATOM 0 HG SER A 19 -10.280 -2.998 -3.272 1.00 15.00 H new ATOM 216 N GLY A 20 -7.510 -4.756 -7.478 1.00 15.00 N ATOM 217 CA GLY A 20 -6.637 -4.392 -8.585 1.00 15.00 C ATOM 218 C GLY A 20 -6.238 -2.930 -8.529 1.00 15.00 C ATOM 219 O GLY A 20 -6.365 -2.201 -9.511 1.00 15.00 O ATOM 0 H GLY A 20 -7.165 -5.515 -6.890 1.00 15.00 H new ATOM 0 HA2 GLY A 20 -5.742 -5.014 -8.562 1.00 15.00 H new ATOM 0 HA3 GLY A 20 -7.143 -4.595 -9.529 1.00 15.00 H new ATOM 223 N ARG A 21 -5.747 -2.508 -7.375 1.00 15.00 N ATOM 224 CA ARG A 21 -5.503 -1.081 -7.126 1.00 15.00 C ATOM 225 C ARG A 21 -4.067 -0.836 -6.687 1.00 15.00 C ATOM 226 O ARG A 21 -3.474 -1.667 -6.022 1.00 15.00 O ATOM 227 CB ARG A 21 -6.459 -0.549 -6.056 1.00 15.00 C ATOM 228 CG ARG A 21 -7.901 -0.430 -6.521 1.00 15.00 C ATOM 229 CD ARG A 21 -8.798 0.094 -5.410 1.00 15.00 C ATOM 230 NE ARG A 21 -10.190 0.226 -5.838 1.00 15.00 N ATOM 231 CZ ARG A 21 -11.241 0.024 -5.040 1.00 15.00 C ATOM 232 NH1 ARG A 21 -11.064 -0.372 -3.785 1.00 15.00 N1+ ATOM 233 NH2 ARG A 21 -12.470 0.208 -5.502 1.00 15.00 N ATOM 0 H ARG A 21 -5.508 -3.122 -6.596 1.00 15.00 H new ATOM 0 HA ARG A 21 -5.678 -0.551 -8.062 1.00 15.00 H new ATOM 0 HB2 ARG A 21 -6.421 -1.208 -5.189 1.00 15.00 H new ATOM 0 HB3 ARG A 21 -6.112 0.431 -5.727 1.00 15.00 H new ATOM 0 HG2 ARG A 21 -7.954 0.239 -7.380 1.00 15.00 H new ATOM 0 HG3 ARG A 21 -8.260 -1.404 -6.852 1.00 15.00 H new ATOM 0 HD2 ARG A 21 -8.745 -0.580 -4.555 1.00 15.00 H new ATOM 0 HD3 ARG A 21 -8.429 1.064 -5.075 1.00 15.00 H new ATOM 0 HE ARG A 21 -10.369 0.489 -6.807 1.00 15.00 H new ATOM 0 HH11 ARG A 21 -10.121 -0.523 -3.426 1.00 15.00 H new ATOM 0 HH12 ARG A 21 -11.871 -0.525 -3.180 1.00 15.00 H new ATOM 0 HH21 ARG A 21 -12.613 0.504 -6.468 1.00 15.00 H new ATOM 0 HH22 ARG A 21 -13.273 0.053 -4.892 1.00 15.00 H new ATOM 247 N VAL A 22 -3.524 0.327 -6.997 1.00 15.00 N ATOM 248 CA VAL A 22 -2.146 0.621 -6.630 1.00 15.00 C ATOM 249 C VAL A 22 -2.076 1.258 -5.243 1.00 15.00 C ATOM 250 O VAL A 22 -2.359 2.443 -5.055 1.00 15.00 O ATOM 251 CB VAL A 22 -1.443 1.533 -7.666 1.00 15.00 C ATOM 252 CG1 VAL A 22 -1.088 0.741 -8.911 1.00 15.00 C ATOM 253 CG2 VAL A 22 -2.316 2.722 -8.043 1.00 15.00 C ATOM 0 H VAL A 22 -4.006 1.076 -7.495 1.00 15.00 H new ATOM 0 HA VAL A 22 -1.617 -0.332 -6.614 1.00 15.00 H new ATOM 0 HB VAL A 22 -0.530 1.912 -7.207 1.00 15.00 H new ATOM 0 HG11 VAL A 22 -0.595 1.395 -9.630 1.00 15.00 H new ATOM 0 HG12 VAL A 22 -0.417 -0.076 -8.644 1.00 15.00 H new ATOM 0 HG13 VAL A 22 -1.997 0.334 -9.355 1.00 15.00 H new ATOM 0 HG21 VAL A 22 -1.793 3.341 -8.771 1.00 15.00 H new ATOM 0 HG22 VAL A 22 -3.251 2.365 -8.475 1.00 15.00 H new ATOM 0 HG23 VAL A 22 -2.531 3.313 -7.152 1.00 15.00 H new ATOM 263 N TYR A 23 -1.714 0.437 -4.271 1.00 15.00 N ATOM 264 CA TYR A 23 -1.640 0.864 -2.884 1.00 15.00 C ATOM 265 C TYR A 23 -0.186 1.050 -2.482 1.00 15.00 C ATOM 266 O TYR A 23 0.707 0.374 -3.002 1.00 15.00 O ATOM 267 CB TYR A 23 -2.332 -0.146 -1.954 1.00 15.00 C ATOM 268 CG TYR A 23 -1.533 -1.400 -1.658 1.00 15.00 C ATOM 269 CD1 TYR A 23 -1.488 -2.459 -2.553 1.00 15.00 C ATOM 270 CD2 TYR A 23 -0.830 -1.524 -0.468 1.00 15.00 C ATOM 271 CE1 TYR A 23 -0.764 -3.602 -2.271 1.00 15.00 C ATOM 272 CE2 TYR A 23 -0.107 -2.662 -0.179 1.00 15.00 C ATOM 273 CZ TYR A 23 -0.076 -3.698 -1.081 1.00 15.00 C ATOM 274 OH TYR A 23 0.640 -4.837 -0.791 1.00 15.00 O ATOM 0 H TYR A 23 -1.464 -0.541 -4.420 1.00 15.00 H new ATOM 0 HA TYR A 23 -2.163 1.815 -2.786 1.00 15.00 H new ATOM 0 HB2 TYR A 23 -2.562 0.350 -1.011 1.00 15.00 H new ATOM 0 HB3 TYR A 23 -3.282 -0.437 -2.402 1.00 15.00 H new ATOM 0 HD1 TYR A 23 -2.028 -2.389 -3.486 1.00 15.00 H new ATOM 0 HD2 TYR A 23 -0.850 -0.714 0.246 1.00 15.00 H new ATOM 0 HE1 TYR A 23 -0.738 -4.416 -2.980 1.00 15.00 H new ATOM 0 HE2 TYR A 23 0.433 -2.739 0.753 1.00 15.00 H new ATOM 0 HH TYR A 23 1.066 -4.741 0.086 1.00 15.00 H new ATOM 284 N TYR A 24 0.049 1.956 -1.556 1.00 15.00 N ATOM 285 CA TYR A 24 1.396 2.262 -1.126 1.00 15.00 C ATOM 286 C TYR A 24 1.793 1.358 0.044 1.00 15.00 C ATOM 287 O TYR A 24 1.328 1.539 1.171 1.00 15.00 O ATOM 288 CB TYR A 24 1.503 3.721 -0.688 1.00 15.00 C ATOM 289 CG TYR A 24 0.922 4.724 -1.659 1.00 15.00 C ATOM 290 CD1 TYR A 24 1.632 5.131 -2.777 1.00 15.00 C ATOM 291 CD2 TYR A 24 -0.332 5.287 -1.438 1.00 15.00 C ATOM 292 CE1 TYR A 24 1.111 6.069 -3.648 1.00 15.00 C ATOM 293 CE2 TYR A 24 -0.861 6.221 -2.312 1.00 15.00 C ATOM 294 CZ TYR A 24 -0.134 6.609 -3.414 1.00 15.00 C ATOM 295 OH TYR A 24 -0.651 7.538 -4.289 1.00 15.00 O ATOM 0 H TYR A 24 -0.678 2.495 -1.086 1.00 15.00 H new ATOM 0 HA TYR A 24 2.068 2.091 -1.967 1.00 15.00 H new ATOM 0 HB2 TYR A 24 1.000 3.834 0.272 1.00 15.00 H new ATOM 0 HB3 TYR A 24 2.554 3.960 -0.527 1.00 15.00 H new ATOM 0 HD1 TYR A 24 2.607 4.709 -2.971 1.00 15.00 H new ATOM 0 HD2 TYR A 24 -0.902 4.990 -0.570 1.00 15.00 H new ATOM 0 HE1 TYR A 24 1.680 6.378 -4.512 1.00 15.00 H new ATOM 0 HE2 TYR A 24 -1.838 6.643 -2.130 1.00 15.00 H new ATOM 0 HH TYR A 24 -1.629 7.471 -4.297 1.00 15.00 H new ATOM 305 N PHE A 25 2.629 0.372 -0.231 1.00 15.00 N ATOM 306 CA PHE A 25 3.120 -0.512 0.814 1.00 15.00 C ATOM 307 C PHE A 25 4.408 0.057 1.409 1.00 15.00 C ATOM 308 O PHE A 25 5.450 0.075 0.762 1.00 15.00 O ATOM 309 CB PHE A 25 3.351 -1.938 0.268 1.00 15.00 C ATOM 310 CG PHE A 25 4.293 -2.748 1.113 1.00 15.00 C ATOM 311 CD1 PHE A 25 3.862 -3.390 2.265 1.00 15.00 C ATOM 312 CD2 PHE A 25 5.631 -2.819 0.773 1.00 15.00 C ATOM 313 CE1 PHE A 25 4.759 -4.075 3.062 1.00 15.00 C ATOM 314 CE2 PHE A 25 6.523 -3.511 1.555 1.00 15.00 C ATOM 315 CZ PHE A 25 6.093 -4.134 2.702 1.00 15.00 C ATOM 0 H PHE A 25 2.981 0.163 -1.165 1.00 15.00 H new ATOM 0 HA PHE A 25 2.367 -0.577 1.600 1.00 15.00 H new ATOM 0 HB2 PHE A 25 2.394 -2.455 0.204 1.00 15.00 H new ATOM 0 HB3 PHE A 25 3.747 -1.873 -0.746 1.00 15.00 H new ATOM 0 HD1 PHE A 25 2.818 -3.354 2.541 1.00 15.00 H new ATOM 0 HD2 PHE A 25 5.980 -2.323 -0.121 1.00 15.00 H new ATOM 0 HE1 PHE A 25 4.419 -4.563 3.964 1.00 15.00 H new ATOM 0 HE2 PHE A 25 7.563 -3.566 1.268 1.00 15.00 H new ATOM 0 HZ PHE A 25 6.797 -4.670 3.322 1.00 15.00 H new ATOM 325 N ASN A 26 4.335 0.543 2.636 1.00 15.00 N ATOM 326 CA ASN A 26 5.495 1.157 3.266 1.00 15.00 C ATOM 327 C ASN A 26 6.135 0.199 4.262 1.00 15.00 C ATOM 328 O ASN A 26 5.528 -0.166 5.262 1.00 15.00 O ATOM 329 CB ASN A 26 5.094 2.462 3.952 1.00 15.00 C ATOM 330 CG ASN A 26 6.245 3.103 4.696 1.00 15.00 C ATOM 331 OD1 ASN A 26 7.414 2.877 4.376 1.00 15.00 O ATOM 332 ND2 ASN A 26 5.924 3.919 5.685 1.00 15.00 N ATOM 0 H ASN A 26 3.494 0.526 3.213 1.00 15.00 H new ATOM 0 HA ASN A 26 6.231 1.383 2.494 1.00 15.00 H new ATOM 0 HB2 ASN A 26 4.715 3.160 3.205 1.00 15.00 H new ATOM 0 HB3 ASN A 26 4.279 2.267 4.649 1.00 15.00 H new ATOM 0 HD21 ASN A 26 6.657 4.390 6.216 1.00 15.00 H new ATOM 0 HD22 ASN A 26 4.944 4.078 5.917 1.00 15.00 H new ATOM 339 N HIS A 27 7.373 -0.198 3.993 1.00 15.00 N ATOM 340 CA HIS A 27 8.038 -1.203 4.824 1.00 15.00 C ATOM 341 C HIS A 27 8.892 -0.598 5.929 1.00 15.00 C ATOM 342 O HIS A 27 9.413 -1.335 6.762 1.00 15.00 O ATOM 343 CB HIS A 27 8.885 -2.185 4.001 1.00 15.00 C ATOM 344 CG HIS A 27 9.512 -1.609 2.773 1.00 15.00 C ATOM 345 ND1 HIS A 27 10.619 -0.789 2.786 1.00 15.00 N ATOM 346 CD2 HIS A 27 9.158 -1.741 1.480 1.00 15.00 C ATOM 347 CE1 HIS A 27 10.914 -0.437 1.548 1.00 15.00 C ATOM 348 NE2 HIS A 27 10.041 -1.001 0.733 1.00 15.00 N ATOM 0 H HIS A 27 7.934 0.153 3.217 1.00 15.00 H new ATOM 0 HA HIS A 27 7.222 -1.754 5.292 1.00 15.00 H new ATOM 0 HB2 HIS A 27 9.673 -2.584 4.639 1.00 15.00 H new ATOM 0 HB3 HIS A 27 8.256 -3.026 3.708 1.00 15.00 H new ATOM 0 HD1 HIS A 27 11.130 -0.500 3.620 1.00 15.00 H new ATOM 0 HD2 HIS A 27 8.331 -2.323 1.100 1.00 15.00 H new ATOM 0 HE1 HIS A 27 11.731 0.204 1.252 1.00 15.00 H new ATOM 357 N ILE A 28 9.043 0.722 5.967 1.00 15.00 N ATOM 358 CA ILE A 28 9.750 1.322 7.094 1.00 15.00 C ATOM 359 C ILE A 28 8.854 1.258 8.327 1.00 15.00 C ATOM 360 O ILE A 28 9.315 1.001 9.437 1.00 15.00 O ATOM 361 CB ILE A 28 10.224 2.777 6.831 1.00 15.00 C ATOM 362 CG1 ILE A 28 9.044 3.747 6.714 1.00 15.00 C ATOM 363 CG2 ILE A 28 11.081 2.830 5.572 1.00 15.00 C ATOM 364 CD1 ILE A 28 9.457 5.193 6.551 1.00 15.00 C ATOM 0 H ILE A 28 8.701 1.375 5.262 1.00 15.00 H new ATOM 0 HA ILE A 28 10.662 0.746 7.253 1.00 15.00 H new ATOM 0 HB ILE A 28 10.823 3.091 7.686 1.00 15.00 H new ATOM 0 HG12 ILE A 28 8.429 3.456 5.862 1.00 15.00 H new ATOM 0 HG13 ILE A 28 8.420 3.655 7.603 1.00 15.00 H new ATOM 0 HG21 ILE A 28 11.408 3.855 5.397 1.00 15.00 H new ATOM 0 HG22 ILE A 28 11.953 2.188 5.698 1.00 15.00 H new ATOM 0 HG23 ILE A 28 10.496 2.485 4.719 1.00 15.00 H new ATOM 0 HD11 ILE A 28 8.568 5.819 6.475 1.00 15.00 H new ATOM 0 HD12 ILE A 28 10.046 5.503 7.414 1.00 15.00 H new ATOM 0 HD13 ILE A 28 10.055 5.301 5.646 1.00 15.00 H new ATOM 376 N THR A 29 7.564 1.477 8.112 1.00 15.00 N ATOM 377 CA THR A 29 6.566 1.273 9.146 1.00 15.00 C ATOM 378 C THR A 29 6.038 -0.167 9.091 1.00 15.00 C ATOM 379 O THR A 29 5.449 -0.658 10.054 1.00 15.00 O ATOM 380 CB THR A 29 5.397 2.258 8.961 1.00 15.00 C ATOM 381 OG1 THR A 29 5.901 3.513 8.485 1.00 15.00 O ATOM 382 CG2 THR A 29 4.653 2.474 10.269 1.00 15.00 C ATOM 0 H THR A 29 7.184 1.799 7.222 1.00 15.00 H new ATOM 0 HA THR A 29 7.030 1.450 10.116 1.00 15.00 H new ATOM 0 HB THR A 29 4.702 1.835 8.235 1.00 15.00 H new ATOM 0 HG1 THR A 29 5.157 4.140 8.365 1.00 15.00 H new ATOM 0 HG21 THR A 29 3.833 3.174 10.110 1.00 15.00 H new ATOM 0 HG22 THR A 29 4.255 1.523 10.623 1.00 15.00 H new ATOM 0 HG23 THR A 29 5.337 2.881 11.014 1.00 15.00 H new ATOM 390 N ASN A 30 6.260 -0.825 7.939 1.00 15.00 N ATOM 391 CA ASN A 30 5.764 -2.188 7.669 1.00 15.00 C ATOM 392 C ASN A 30 4.244 -2.161 7.468 1.00 15.00 C ATOM 393 O ASN A 30 3.588 -3.196 7.369 1.00 15.00 O ATOM 394 CB ASN A 30 6.155 -3.152 8.805 1.00 15.00 C ATOM 395 CG ASN A 30 5.913 -4.617 8.469 1.00 15.00 C ATOM 396 OD1 ASN A 30 5.592 -5.419 9.345 1.00 15.00 O ATOM 397 ND2 ASN A 30 6.085 -4.982 7.206 1.00 15.00 N ATOM 0 H ASN A 30 6.791 -0.425 7.165 1.00 15.00 H new ATOM 0 HA ASN A 30 6.229 -2.554 6.754 1.00 15.00 H new ATOM 0 HB2 ASN A 30 7.209 -3.012 9.043 1.00 15.00 H new ATOM 0 HB3 ASN A 30 5.589 -2.895 9.700 1.00 15.00 H new ATOM 0 HD21 ASN A 30 5.951 -5.956 6.934 1.00 15.00 H new ATOM 0 HD22 ASN A 30 6.351 -4.289 6.507 1.00 15.00 H new ATOM 404 N ALA A 31 3.705 -0.956 7.348 1.00 15.00 N ATOM 405 CA ALA A 31 2.274 -0.760 7.190 1.00 15.00 C ATOM 406 C ALA A 31 1.892 -0.737 5.716 1.00 15.00 C ATOM 407 O ALA A 31 2.504 -0.031 4.913 1.00 15.00 O ATOM 408 CB ALA A 31 1.844 0.533 7.869 1.00 15.00 C ATOM 0 H ALA A 31 4.246 -0.091 7.358 1.00 15.00 H new ATOM 0 HA ALA A 31 1.757 -1.595 7.663 1.00 15.00 H new ATOM 0 HB1 ALA A 31 0.770 0.670 7.744 1.00 15.00 H new ATOM 0 HB2 ALA A 31 2.082 0.483 8.931 1.00 15.00 H new ATOM 0 HB3 ALA A 31 2.371 1.374 7.418 1.00 15.00 H new ATOM 414 N SER A 32 0.887 -1.520 5.365 1.00 15.00 N ATOM 415 CA SER A 32 0.386 -1.554 4.004 1.00 15.00 C ATOM 416 C SER A 32 -0.819 -0.626 3.864 1.00 15.00 C ATOM 417 O SER A 32 -1.908 -0.931 4.354 1.00 15.00 O ATOM 418 CB SER A 32 0.010 -2.986 3.626 1.00 15.00 C ATOM 419 OG SER A 32 1.134 -3.842 3.701 1.00 15.00 O ATOM 0 H SER A 32 0.400 -2.144 6.009 1.00 15.00 H new ATOM 0 HA SER A 32 1.166 -1.208 3.326 1.00 15.00 H new ATOM 0 HB2 SER A 32 -0.773 -3.348 4.293 1.00 15.00 H new ATOM 0 HB3 SER A 32 -0.398 -3.004 2.616 1.00 15.00 H new ATOM 0 HG SER A 32 0.868 -4.753 3.456 1.00 15.00 H new ATOM 425 N GLN A 33 -0.611 0.516 3.221 1.00 15.00 N ATOM 426 CA GLN A 33 -1.652 1.526 3.111 1.00 15.00 C ATOM 427 C GLN A 33 -2.189 1.610 1.688 1.00 15.00 C ATOM 428 O GLN A 33 -1.466 1.378 0.724 1.00 15.00 O ATOM 429 CB GLN A 33 -1.111 2.897 3.518 1.00 15.00 C ATOM 430 CG GLN A 33 -0.555 2.970 4.933 1.00 15.00 C ATOM 431 CD GLN A 33 -1.503 2.422 5.982 1.00 15.00 C ATOM 432 OE1 GLN A 33 -1.392 1.270 6.398 1.00 15.00 O ATOM 433 NE2 GLN A 33 -2.479 3.220 6.370 1.00 15.00 N ATOM 0 H GLN A 33 0.269 0.764 2.769 1.00 15.00 H new ATOM 0 HA GLN A 33 -2.462 1.235 3.780 1.00 15.00 H new ATOM 0 HB2 GLN A 33 -0.326 3.184 2.819 1.00 15.00 H new ATOM 0 HB3 GLN A 33 -1.910 3.631 3.419 1.00 15.00 H new ATOM 0 HG2 GLN A 33 0.382 2.415 4.976 1.00 15.00 H new ATOM 0 HG3 GLN A 33 -0.323 4.008 5.171 1.00 15.00 H new ATOM 0 HE21 GLN A 33 -2.538 4.170 6.003 1.00 15.00 H new ATOM 0 HE22 GLN A 33 -3.175 2.887 7.038 1.00 15.00 H new ATOM 442 N TRP A 34 -3.451 1.970 1.572 1.00 15.00 N ATOM 443 CA TRP A 34 -4.094 2.172 0.276 1.00 15.00 C ATOM 444 C TRP A 34 -4.291 3.641 0.040 1.00 15.00 C ATOM 445 O TRP A 34 -4.283 4.127 -1.091 1.00 15.00 O ATOM 446 CB TRP A 34 -5.464 1.520 0.253 1.00 15.00 C ATOM 447 CG TRP A 34 -5.439 0.041 0.151 1.00 15.00 C ATOM 448 CD1 TRP A 34 -4.734 -0.805 0.936 1.00 15.00 C ATOM 449 CD2 TRP A 34 -6.182 -0.777 -0.759 1.00 15.00 C ATOM 450 NE1 TRP A 34 -4.984 -2.092 0.570 1.00 15.00 N ATOM 451 CE2 TRP A 34 -5.869 -2.103 -0.456 1.00 15.00 C ATOM 452 CE3 TRP A 34 -7.082 -0.520 -1.796 1.00 15.00 C ATOM 453 CZ2 TRP A 34 -6.410 -3.173 -1.130 1.00 15.00 C ATOM 454 CZ3 TRP A 34 -7.627 -1.593 -2.480 1.00 15.00 C ATOM 455 CH2 TRP A 34 -7.291 -2.909 -2.140 1.00 15.00 C ATOM 0 H TRP A 34 -4.066 2.132 2.370 1.00 15.00 H new ATOM 0 HA TRP A 34 -3.457 1.731 -0.491 1.00 15.00 H new ATOM 0 HB2 TRP A 34 -6.001 1.800 1.159 1.00 15.00 H new ATOM 0 HB3 TRP A 34 -6.029 1.920 -0.589 1.00 15.00 H new ATOM 0 HD1 TRP A 34 -4.071 -0.504 1.734 1.00 15.00 H new ATOM 0 HE1 TRP A 34 -4.570 -2.919 1.001 1.00 15.00 H new ATOM 0 HE3 TRP A 34 -7.347 0.494 -2.058 1.00 15.00 H new ATOM 0 HZ2 TRP A 34 -6.147 -4.188 -0.869 1.00 15.00 H new ATOM 0 HZ3 TRP A 34 -8.321 -1.412 -3.287 1.00 15.00 H new ATOM 0 HH2 TRP A 34 -7.736 -3.729 -2.685 1.00 15.00 H new ATOM 466 N GLU A 35 -4.502 4.321 1.137 1.00 15.00 N ATOM 467 CA GLU A 35 -4.879 5.697 1.129 1.00 15.00 C ATOM 468 C GLU A 35 -3.610 6.553 1.099 1.00 15.00 C ATOM 469 O GLU A 35 -2.577 6.169 1.651 1.00 15.00 O ATOM 470 CB GLU A 35 -5.778 5.966 2.354 1.00 15.00 C ATOM 471 CG GLU A 35 -5.037 6.316 3.642 1.00 15.00 C ATOM 472 CD GLU A 35 -4.164 5.201 4.190 1.00 15.00 C ATOM 473 OE1 GLU A 35 -4.246 4.060 3.686 1.00 15.00 O1- ATOM 474 OE2 GLU A 35 -3.407 5.468 5.155 1.00 15.00 O ATOM 0 H GLU A 35 -4.414 3.922 2.071 1.00 15.00 H new ATOM 0 HA GLU A 35 -5.458 5.959 0.244 1.00 15.00 H new ATOM 0 HB2 GLU A 35 -6.459 6.782 2.112 1.00 15.00 H new ATOM 0 HB3 GLU A 35 -6.391 5.083 2.535 1.00 15.00 H new ATOM 0 HG2 GLU A 35 -4.414 7.192 3.461 1.00 15.00 H new ATOM 0 HG3 GLU A 35 -5.767 6.595 4.402 1.00 15.00 H new ATOM 481 N ARG A 36 -3.694 7.700 0.453 1.00 15.00 N ATOM 482 CA ARG A 36 -2.511 8.488 0.125 1.00 15.00 C ATOM 483 C ARG A 36 -1.871 9.106 1.365 1.00 15.00 C ATOM 484 O ARG A 36 -2.555 9.691 2.205 1.00 15.00 O ATOM 485 CB ARG A 36 -2.888 9.588 -0.859 1.00 15.00 C ATOM 486 CG ARG A 36 -3.520 9.059 -2.134 1.00 15.00 C ATOM 487 CD ARG A 36 -4.183 10.163 -2.938 1.00 15.00 C ATOM 488 NE ARG A 36 -3.225 11.133 -3.468 1.00 15.00 N ATOM 489 CZ ARG A 36 -3.581 12.202 -4.180 1.00 15.00 C ATOM 490 NH1 ARG A 36 -4.866 12.485 -4.357 1.00 15.00 N1+ ATOM 491 NH2 ARG A 36 -2.656 12.996 -4.701 1.00 15.00 N ATOM 0 H ARG A 36 -4.573 8.113 0.141 1.00 15.00 H new ATOM 0 HA ARG A 36 -1.779 7.816 -0.323 1.00 15.00 H new ATOM 0 HB2 ARG A 36 -3.581 10.277 -0.376 1.00 15.00 H new ATOM 0 HB3 ARG A 36 -1.996 10.160 -1.114 1.00 15.00 H new ATOM 0 HG2 ARG A 36 -2.757 8.574 -2.743 1.00 15.00 H new ATOM 0 HG3 ARG A 36 -4.259 8.298 -1.884 1.00 15.00 H new ATOM 0 HD2 ARG A 36 -4.739 9.720 -3.764 1.00 15.00 H new ATOM 0 HD3 ARG A 36 -4.906 10.681 -2.308 1.00 15.00 H new ATOM 0 HE ARG A 36 -2.233 10.984 -3.283 1.00 15.00 H new ATOM 0 HH11 ARG A 36 -5.582 11.884 -3.948 1.00 15.00 H new ATOM 0 HH12 ARG A 36 -5.138 13.303 -4.902 1.00 15.00 H new ATOM 0 HH21 ARG A 36 -1.667 12.790 -4.558 1.00 15.00 H new ATOM 0 HH22 ARG A 36 -2.933 13.813 -5.245 1.00 15.00 H new ATOM 505 N PRO A 37 -0.536 9.000 1.468 1.00 15.00 N ATOM 506 CA PRO A 37 0.229 9.607 2.557 1.00 15.00 C ATOM 507 C PRO A 37 0.304 11.123 2.380 1.00 15.00 C ATOM 508 O PRO A 37 -0.502 11.870 2.936 1.00 15.00 O ATOM 509 CB PRO A 37 1.621 8.965 2.428 1.00 15.00 C ATOM 510 CG PRO A 37 1.723 8.495 1.013 1.00 15.00 C ATOM 511 CD PRO A 37 0.319 8.284 0.508 1.00 15.00 C ATOM 0 HA PRO A 37 -0.218 9.441 3.537 1.00 15.00 H new ATOM 0 HB2 PRO A 37 2.406 9.685 2.659 1.00 15.00 H new ATOM 0 HB3 PRO A 37 1.735 8.135 3.125 1.00 15.00 H new ATOM 0 HG2 PRO A 37 2.245 9.230 0.401 1.00 15.00 H new ATOM 0 HG3 PRO A 37 2.295 7.569 0.956 1.00 15.00 H new ATOM 0 HD2 PRO A 37 0.198 8.679 -0.501 1.00 15.00 H new ATOM 0 HD3 PRO A 37 0.068 7.224 0.468 1.00 15.00 H new