USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=8 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= -3.27! C(o=-3.1!,f=-12!) USER MOD Set 1.2: A 29 THR OG1 : rot 80:sc= 0.206 USER MOD Set 2.1: A 13 LYS NZ :NH3+ 170:sc=-0.00411 (180deg=-0.123) USER MOD Set 2.2: A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -76:sc= 1.02 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 125:sc= 0.109 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -3.55! C(o=-3.5!,f=-7.2!) USER MOD Single : A 30 ASN : amide:sc= -0.165 X(o=-0.17,f=-0.53) USER MOD Single : A 32 SER OG : rot 46:sc= 0.0237 USER MOD Single : A 33 GLN : amide:sc= -1.39! C(o=-1.4!,f=-6.2!) USER MOD ----------------------------------------------------------------- ATOM 57 N TRP A 11 8.407 3.539 0.258 1.00 15.00 N ATOM 58 CA TRP A 11 7.062 3.260 -0.227 1.00 15.00 C ATOM 59 C TRP A 11 7.128 2.652 -1.627 1.00 15.00 C ATOM 60 O TRP A 11 7.513 3.321 -2.587 1.00 15.00 O ATOM 61 CB TRP A 11 6.209 4.534 -0.248 1.00 15.00 C ATOM 62 CG TRP A 11 5.890 5.089 1.112 1.00 15.00 C ATOM 63 CD1 TRP A 11 6.707 5.829 1.912 1.00 15.00 C ATOM 64 CD2 TRP A 11 4.656 4.958 1.827 1.00 15.00 C ATOM 65 NE1 TRP A 11 6.062 6.167 3.073 1.00 15.00 N ATOM 66 CE2 TRP A 11 4.803 5.644 3.048 1.00 15.00 C ATOM 67 CE3 TRP A 11 3.444 4.327 1.555 1.00 15.00 C ATOM 68 CZ2 TRP A 11 3.783 5.715 3.990 1.00 15.00 C ATOM 69 CZ3 TRP A 11 2.433 4.398 2.492 1.00 15.00 C ATOM 70 CH2 TRP A 11 2.608 5.089 3.697 1.00 15.00 C ATOM 0 HA TRP A 11 6.595 2.548 0.454 1.00 15.00 H new ATOM 0 HB2 TRP A 11 6.731 5.297 -0.825 1.00 15.00 H new ATOM 0 HB3 TRP A 11 5.275 4.323 -0.769 1.00 15.00 H new ATOM 0 HD1 TRP A 11 7.720 6.110 1.666 1.00 15.00 H new ATOM 0 HE1 TRP A 11 6.459 6.720 3.832 1.00 15.00 H new ATOM 0 HE3 TRP A 11 3.298 3.792 0.628 1.00 15.00 H new ATOM 0 HZ2 TRP A 11 3.917 6.247 4.920 1.00 15.00 H new ATOM 0 HZ3 TRP A 11 1.490 3.912 2.292 1.00 15.00 H new ATOM 0 HH2 TRP A 11 1.796 5.127 4.408 1.00 15.00 H new ATOM 81 N GLU A 12 6.763 1.383 -1.723 1.00 15.00 N ATOM 82 CA GLU A 12 6.826 0.645 -2.979 1.00 15.00 C ATOM 83 C GLU A 12 5.443 0.491 -3.585 1.00 15.00 C ATOM 84 O GLU A 12 4.441 0.414 -2.870 1.00 15.00 O ATOM 85 CB GLU A 12 7.437 -0.742 -2.771 1.00 15.00 C ATOM 86 CG GLU A 12 8.829 -0.708 -2.164 1.00 15.00 C ATOM 87 CD GLU A 12 9.644 -1.935 -2.515 1.00 15.00 C ATOM 88 OE1 GLU A 12 10.265 -1.949 -3.596 1.00 15.00 O1- ATOM 89 OE2 GLU A 12 9.675 -2.889 -1.716 1.00 15.00 O ATOM 0 H GLU A 12 6.415 0.835 -0.936 1.00 15.00 H new ATOM 0 HA GLU A 12 7.458 1.216 -3.659 1.00 15.00 H new ATOM 0 HB2 GLU A 12 6.782 -1.325 -2.124 1.00 15.00 H new ATOM 0 HB3 GLU A 12 7.480 -1.258 -3.730 1.00 15.00 H new ATOM 0 HG2 GLU A 12 9.352 0.183 -2.511 1.00 15.00 H new ATOM 0 HG3 GLU A 12 8.747 -0.628 -1.080 1.00 15.00 H new ATOM 96 N LYS A 13 5.393 0.410 -4.904 1.00 15.00 N ATOM 97 CA LYS A 13 4.134 0.223 -5.593 1.00 15.00 C ATOM 98 C LYS A 13 3.839 -1.260 -5.747 1.00 15.00 C ATOM 99 O LYS A 13 4.462 -1.968 -6.543 1.00 15.00 O ATOM 100 CB LYS A 13 4.145 0.906 -6.962 1.00 15.00 C ATOM 101 CG LYS A 13 3.517 2.287 -6.958 1.00 15.00 C ATOM 102 CD LYS A 13 2.055 2.211 -6.551 1.00 15.00 C ATOM 103 CE LYS A 13 1.394 3.577 -6.561 1.00 15.00 C ATOM 104 NZ LYS A 13 1.327 4.158 -7.929 1.00 15.00 N1+ ATOM 0 H LYS A 13 6.208 0.471 -5.514 1.00 15.00 H new ATOM 0 HA LYS A 13 3.348 0.683 -4.994 1.00 15.00 H new ATOM 0 HB2 LYS A 13 5.175 0.986 -7.311 1.00 15.00 H new ATOM 0 HB3 LYS A 13 3.614 0.277 -7.677 1.00 15.00 H new ATOM 0 HG2 LYS A 13 4.058 2.936 -6.269 1.00 15.00 H new ATOM 0 HG3 LYS A 13 3.601 2.733 -7.949 1.00 15.00 H new ATOM 0 HD2 LYS A 13 1.523 1.545 -7.230 1.00 15.00 H new ATOM 0 HD3 LYS A 13 1.978 1.777 -5.554 1.00 15.00 H new ATOM 0 HE2 LYS A 13 0.387 3.494 -6.153 1.00 15.00 H new ATOM 0 HE3 LYS A 13 1.948 4.252 -5.908 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 0.723 5.005 -7.917 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 2.284 4.419 -8.243 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 0.927 3.457 -8.585 1.00 15.00 H new ATOM 118 N ARG A 14 2.912 -1.721 -4.931 1.00 15.00 N ATOM 119 CA ARG A 14 2.492 -3.105 -4.920 1.00 15.00 C ATOM 120 C ARG A 14 0.996 -3.170 -5.222 1.00 15.00 C ATOM 121 O ARG A 14 0.235 -2.304 -4.795 1.00 15.00 O ATOM 122 CB ARG A 14 2.836 -3.729 -3.554 1.00 15.00 C ATOM 123 CG ARG A 14 2.145 -5.057 -3.272 1.00 15.00 C ATOM 124 CD ARG A 14 2.669 -6.179 -4.157 1.00 15.00 C ATOM 125 NE ARG A 14 3.985 -6.657 -3.730 1.00 15.00 N ATOM 126 CZ ARG A 14 4.782 -7.415 -4.482 1.00 15.00 C ATOM 127 NH1 ARG A 14 4.450 -7.692 -5.739 1.00 15.00 N1+ ATOM 128 NH2 ARG A 14 5.922 -7.868 -3.982 1.00 15.00 N ATOM 0 H ARG A 14 2.425 -1.138 -4.250 1.00 15.00 H new ATOM 0 HA ARG A 14 3.015 -3.677 -5.686 1.00 15.00 H new ATOM 0 HB2 ARG A 14 3.915 -3.876 -3.498 1.00 15.00 H new ATOM 0 HB3 ARG A 14 2.570 -3.022 -2.769 1.00 15.00 H new ATOM 0 HG2 ARG A 14 2.290 -5.325 -2.225 1.00 15.00 H new ATOM 0 HG3 ARG A 14 1.072 -4.946 -3.427 1.00 15.00 H new ATOM 0 HD2 ARG A 14 1.962 -7.009 -4.144 1.00 15.00 H new ATOM 0 HD3 ARG A 14 2.729 -5.828 -5.187 1.00 15.00 H new ATOM 0 HE ARG A 14 4.312 -6.394 -2.800 1.00 15.00 H new ATOM 0 HH11 ARG A 14 3.583 -7.324 -6.130 1.00 15.00 H new ATOM 0 HH12 ARG A 14 5.062 -8.273 -6.312 1.00 15.00 H new ATOM 0 HH21 ARG A 14 6.187 -7.636 -3.025 1.00 15.00 H new ATOM 0 HH22 ARG A 14 6.535 -8.449 -4.554 1.00 15.00 H new ATOM 142 N MET A 15 0.577 -4.190 -5.952 1.00 15.00 N ATOM 143 CA MET A 15 -0.809 -4.288 -6.393 1.00 15.00 C ATOM 144 C MET A 15 -1.668 -5.031 -5.378 1.00 15.00 C ATOM 145 O MET A 15 -1.275 -6.067 -4.839 1.00 15.00 O ATOM 146 CB MET A 15 -0.888 -4.982 -7.755 1.00 15.00 C ATOM 147 CG MET A 15 -0.244 -4.188 -8.880 1.00 15.00 C ATOM 148 SD MET A 15 -0.409 -4.995 -10.484 1.00 15.00 S ATOM 149 CE MET A 15 0.484 -3.847 -11.531 1.00 15.00 C ATOM 0 H MET A 15 1.173 -4.961 -6.252 1.00 15.00 H new ATOM 0 HA MET A 15 -1.198 -3.274 -6.485 1.00 15.00 H new ATOM 0 HB2 MET A 15 -0.404 -5.956 -7.686 1.00 15.00 H new ATOM 0 HB3 MET A 15 -1.934 -5.163 -8.001 1.00 15.00 H new ATOM 0 HG2 MET A 15 -0.699 -3.198 -8.927 1.00 15.00 H new ATOM 0 HG3 MET A 15 0.813 -4.043 -8.658 1.00 15.00 H new ATOM 0 HE1 MET A 15 0.472 -4.208 -12.560 1.00 15.00 H new ATOM 0 HE2 MET A 15 0.009 -2.867 -11.484 1.00 15.00 H new ATOM 0 HE3 MET A 15 1.515 -3.767 -11.187 1.00 15.00 H new ATOM 159 N SER A 16 -2.848 -4.485 -5.140 1.00 15.00 N ATOM 160 CA SER A 16 -3.810 -5.050 -4.218 1.00 15.00 C ATOM 161 C SER A 16 -4.719 -6.017 -4.951 1.00 15.00 C ATOM 162 O SER A 16 -5.121 -5.758 -6.092 1.00 15.00 O ATOM 163 CB SER A 16 -4.637 -3.941 -3.575 1.00 15.00 C ATOM 164 OG SER A 16 -5.148 -3.053 -4.551 1.00 15.00 O ATOM 0 H SER A 16 -3.166 -3.626 -5.589 1.00 15.00 H new ATOM 0 HA SER A 16 -3.275 -5.587 -3.435 1.00 15.00 H new ATOM 0 HB2 SER A 16 -5.461 -4.378 -3.011 1.00 15.00 H new ATOM 0 HB3 SER A 16 -4.021 -3.390 -2.865 1.00 15.00 H new ATOM 0 HG SER A 16 -4.431 -2.464 -4.865 1.00 15.00 H new ATOM 170 N ARG A 17 -5.104 -7.063 -4.230 1.00 15.00 N ATOM 171 CA ARG A 17 -5.659 -8.280 -4.803 1.00 15.00 C ATOM 172 C ARG A 17 -7.057 -8.100 -5.393 1.00 15.00 C ATOM 173 O ARG A 17 -7.231 -8.145 -6.613 1.00 15.00 O ATOM 174 CB ARG A 17 -5.680 -9.349 -3.706 1.00 15.00 C ATOM 175 CG ARG A 17 -6.286 -10.678 -4.119 1.00 15.00 C ATOM 176 CD ARG A 17 -6.261 -11.665 -2.961 1.00 15.00 C ATOM 177 NE ARG A 17 -6.967 -11.149 -1.789 1.00 15.00 N ATOM 178 CZ ARG A 17 -6.934 -11.709 -0.582 1.00 15.00 C ATOM 179 NH1 ARG A 17 -6.277 -12.850 -0.387 1.00 15.00 N1+ ATOM 180 NH2 ARG A 17 -7.573 -11.124 0.423 1.00 15.00 N ATOM 0 H ARG A 17 -5.037 -7.088 -3.212 1.00 15.00 H new ATOM 0 HA ARG A 17 -5.026 -8.576 -5.640 1.00 15.00 H new ATOM 0 HB2 ARG A 17 -4.658 -9.522 -3.368 1.00 15.00 H new ATOM 0 HB3 ARG A 17 -6.237 -8.962 -2.853 1.00 15.00 H new ATOM 0 HG2 ARG A 17 -7.313 -10.527 -4.452 1.00 15.00 H new ATOM 0 HG3 ARG A 17 -5.734 -11.088 -4.964 1.00 15.00 H new ATOM 0 HD2 ARG A 17 -6.717 -12.604 -3.275 1.00 15.00 H new ATOM 0 HD3 ARG A 17 -5.227 -11.885 -2.694 1.00 15.00 H new ATOM 0 HE ARG A 17 -7.523 -10.302 -1.904 1.00 15.00 H new ATOM 0 HH11 ARG A 17 -5.795 -13.300 -1.165 1.00 15.00 H new ATOM 0 HH12 ARG A 17 -6.255 -13.274 0.540 1.00 15.00 H new ATOM 0 HH21 ARG A 17 -8.082 -10.254 0.266 1.00 15.00 H new ATOM 0 HH22 ARG A 17 -7.555 -11.544 1.352 1.00 15.00 H new ATOM 194 N SER A 18 -8.045 -7.892 -4.539 1.00 15.00 N ATOM 195 CA SER A 18 -9.433 -7.970 -4.971 1.00 15.00 C ATOM 196 C SER A 18 -9.873 -6.737 -5.756 1.00 15.00 C ATOM 197 O SER A 18 -10.693 -6.838 -6.669 1.00 15.00 O ATOM 198 CB SER A 18 -10.349 -8.192 -3.768 1.00 15.00 C ATOM 199 OG SER A 18 -9.981 -9.373 -3.071 1.00 15.00 O ATOM 0 H SER A 18 -7.916 -7.670 -3.552 1.00 15.00 H new ATOM 0 HA SER A 18 -9.511 -8.821 -5.648 1.00 15.00 H new ATOM 0 HB2 SER A 18 -10.292 -7.335 -3.097 1.00 15.00 H new ATOM 0 HB3 SER A 18 -11.384 -8.267 -4.101 1.00 15.00 H new ATOM 0 HG SER A 18 -10.577 -9.499 -2.303 1.00 15.00 H new ATOM 205 N SER A 19 -9.342 -5.579 -5.401 1.00 15.00 N ATOM 206 CA SER A 19 -9.729 -4.347 -6.071 1.00 15.00 C ATOM 207 C SER A 19 -8.829 -4.061 -7.277 1.00 15.00 C ATOM 208 O SER A 19 -9.153 -3.213 -8.112 1.00 15.00 O ATOM 209 CB SER A 19 -9.696 -3.185 -5.080 1.00 15.00 C ATOM 210 OG SER A 19 -10.438 -3.506 -3.913 1.00 15.00 O ATOM 0 H SER A 19 -8.649 -5.465 -4.661 1.00 15.00 H new ATOM 0 HA SER A 19 -10.746 -4.464 -6.445 1.00 15.00 H new ATOM 0 HB2 SER A 19 -8.664 -2.958 -4.811 1.00 15.00 H new ATOM 0 HB3 SER A 19 -10.109 -2.290 -5.546 1.00 15.00 H new ATOM 0 HG SER A 19 -9.870 -3.393 -3.123 1.00 15.00 H new ATOM 216 N GLY A 20 -7.706 -4.774 -7.360 1.00 15.00 N ATOM 217 CA GLY A 20 -6.767 -4.573 -8.455 1.00 15.00 C ATOM 218 C GLY A 20 -6.270 -3.142 -8.521 1.00 15.00 C ATOM 219 O GLY A 20 -6.421 -2.471 -9.541 1.00 15.00 O ATOM 0 H GLY A 20 -7.429 -5.489 -6.687 1.00 15.00 H new ATOM 0 HA2 GLY A 20 -5.919 -5.246 -8.333 1.00 15.00 H new ATOM 0 HA3 GLY A 20 -7.248 -4.834 -9.398 1.00 15.00 H new ATOM 223 N ARG A 21 -5.672 -2.678 -7.432 1.00 15.00 N ATOM 224 CA ARG A 21 -5.305 -1.258 -7.298 1.00 15.00 C ATOM 225 C ARG A 21 -3.854 -1.109 -6.862 1.00 15.00 C ATOM 226 O ARG A 21 -3.339 -1.945 -6.139 1.00 15.00 O ATOM 227 CB ARG A 21 -6.203 -0.554 -6.270 1.00 15.00 C ATOM 228 CG ARG A 21 -7.693 -0.650 -6.561 1.00 15.00 C ATOM 229 CD ARG A 21 -8.044 -0.101 -7.933 1.00 15.00 C ATOM 230 NE ARG A 21 -7.727 1.316 -8.071 1.00 15.00 N ATOM 231 CZ ARG A 21 -8.009 2.035 -9.156 1.00 15.00 C ATOM 232 NH1 ARG A 21 -8.633 1.475 -10.186 1.00 15.00 N1+ ATOM 233 NH2 ARG A 21 -7.667 3.315 -9.205 1.00 15.00 N ATOM 0 H ARG A 21 -5.428 -3.254 -6.627 1.00 15.00 H new ATOM 0 HA ARG A 21 -5.440 -0.797 -8.276 1.00 15.00 H new ATOM 0 HB2 ARG A 21 -6.010 -0.981 -5.286 1.00 15.00 H new ATOM 0 HB3 ARG A 21 -5.922 0.498 -6.222 1.00 15.00 H new ATOM 0 HG2 ARG A 21 -8.008 -1.691 -6.496 1.00 15.00 H new ATOM 0 HG3 ARG A 21 -8.247 -0.102 -5.799 1.00 15.00 H new ATOM 0 HD2 ARG A 21 -7.505 -0.665 -8.694 1.00 15.00 H new ATOM 0 HD3 ARG A 21 -9.108 -0.251 -8.118 1.00 15.00 H new ATOM 0 HE ARG A 21 -7.263 1.783 -7.292 1.00 15.00 H new ATOM 0 HH11 ARG A 21 -8.898 0.491 -10.148 1.00 15.00 H new ATOM 0 HH12 ARG A 21 -8.847 2.029 -11.015 1.00 15.00 H new ATOM 0 HH21 ARG A 21 -7.190 3.746 -8.413 1.00 15.00 H new ATOM 0 HH22 ARG A 21 -7.881 3.869 -10.034 1.00 15.00 H new ATOM 247 N VAL A 22 -3.199 -0.029 -7.253 1.00 15.00 N ATOM 248 CA VAL A 22 -1.823 0.177 -6.825 1.00 15.00 C ATOM 249 C VAL A 22 -1.776 0.939 -5.513 1.00 15.00 C ATOM 250 O VAL A 22 -1.933 2.161 -5.461 1.00 15.00 O ATOM 251 CB VAL A 22 -0.955 0.911 -7.869 1.00 15.00 C ATOM 252 CG1 VAL A 22 -0.494 -0.055 -8.948 1.00 15.00 C ATOM 253 CG2 VAL A 22 -1.707 2.074 -8.493 1.00 15.00 C ATOM 0 H VAL A 22 -3.584 0.703 -7.851 1.00 15.00 H new ATOM 0 HA VAL A 22 -1.403 -0.821 -6.698 1.00 15.00 H new ATOM 0 HB VAL A 22 -0.081 1.311 -7.354 1.00 15.00 H new ATOM 0 HG11 VAL A 22 0.117 0.478 -9.677 1.00 15.00 H new ATOM 0 HG12 VAL A 22 0.095 -0.853 -8.495 1.00 15.00 H new ATOM 0 HG13 VAL A 22 -1.363 -0.484 -9.447 1.00 15.00 H new ATOM 0 HG21 VAL A 22 -1.068 2.570 -9.224 1.00 15.00 H new ATOM 0 HG22 VAL A 22 -2.605 1.703 -8.988 1.00 15.00 H new ATOM 0 HG23 VAL A 22 -1.988 2.784 -7.716 1.00 15.00 H new ATOM 263 N TYR A 23 -1.579 0.186 -4.449 1.00 15.00 N ATOM 264 CA TYR A 23 -1.473 0.743 -3.122 1.00 15.00 C ATOM 265 C TYR A 23 -0.004 0.844 -2.754 1.00 15.00 C ATOM 266 O TYR A 23 0.818 0.042 -3.209 1.00 15.00 O ATOM 267 CB TYR A 23 -2.243 -0.107 -2.100 1.00 15.00 C ATOM 268 CG TYR A 23 -1.567 -1.399 -1.686 1.00 15.00 C ATOM 269 CD1 TYR A 23 -1.694 -2.552 -2.448 1.00 15.00 C ATOM 270 CD2 TYR A 23 -0.813 -1.466 -0.520 1.00 15.00 C ATOM 271 CE1 TYR A 23 -1.088 -3.733 -2.061 1.00 15.00 C ATOM 272 CE2 TYR A 23 -0.209 -2.643 -0.127 1.00 15.00 C ATOM 273 CZ TYR A 23 -0.348 -3.773 -0.901 1.00 15.00 C ATOM 274 OH TYR A 23 0.249 -4.948 -0.509 1.00 15.00 O ATOM 0 H TYR A 23 -1.488 -0.829 -4.484 1.00 15.00 H new ATOM 0 HA TYR A 23 -1.921 1.737 -3.109 1.00 15.00 H new ATOM 0 HB2 TYR A 23 -2.414 0.495 -1.208 1.00 15.00 H new ATOM 0 HB3 TYR A 23 -3.222 -0.346 -2.516 1.00 15.00 H new ATOM 0 HD1 TYR A 23 -2.275 -2.526 -3.358 1.00 15.00 H new ATOM 0 HD2 TYR A 23 -0.698 -0.582 0.089 1.00 15.00 H new ATOM 0 HE1 TYR A 23 -1.195 -4.621 -2.667 1.00 15.00 H new ATOM 0 HE2 TYR A 23 0.370 -2.677 0.784 1.00 15.00 H new ATOM 0 HH TYR A 23 0.734 -4.804 0.330 1.00 15.00 H new ATOM 284 N TYR A 24 0.331 1.807 -1.930 1.00 15.00 N ATOM 285 CA TYR A 24 1.708 2.020 -1.562 1.00 15.00 C ATOM 286 C TYR A 24 2.048 1.193 -0.328 1.00 15.00 C ATOM 287 O TYR A 24 1.572 1.465 0.776 1.00 15.00 O ATOM 288 CB TYR A 24 1.972 3.495 -1.266 1.00 15.00 C ATOM 289 CG TYR A 24 2.095 4.385 -2.481 1.00 15.00 C ATOM 290 CD1 TYR A 24 3.289 4.458 -3.186 1.00 15.00 C ATOM 291 CD2 TYR A 24 1.039 5.186 -2.894 1.00 15.00 C ATOM 292 CE1 TYR A 24 3.426 5.298 -4.270 1.00 15.00 C ATOM 293 CE2 TYR A 24 1.171 6.040 -3.972 1.00 15.00 C ATOM 294 CZ TYR A 24 2.367 6.092 -4.656 1.00 15.00 C ATOM 295 OH TYR A 24 2.505 6.945 -5.727 1.00 15.00 O ATOM 0 H TYR A 24 -0.331 2.455 -1.502 1.00 15.00 H new ATOM 0 HA TYR A 24 2.334 1.712 -2.399 1.00 15.00 H new ATOM 0 HB2 TYR A 24 1.164 3.873 -0.639 1.00 15.00 H new ATOM 0 HB3 TYR A 24 2.890 3.573 -0.684 1.00 15.00 H new ATOM 0 HD1 TYR A 24 4.125 3.846 -2.880 1.00 15.00 H new ATOM 0 HD2 TYR A 24 0.099 5.141 -2.364 1.00 15.00 H new ATOM 0 HE1 TYR A 24 4.358 5.334 -4.814 1.00 15.00 H new ATOM 0 HE2 TYR A 24 0.343 6.663 -4.277 1.00 15.00 H new ATOM 0 HH TYR A 24 1.666 7.432 -5.868 1.00 15.00 H new ATOM 305 N PHE A 25 2.837 0.152 -0.539 1.00 15.00 N ATOM 306 CA PHE A 25 3.294 -0.694 0.549 1.00 15.00 C ATOM 307 C PHE A 25 4.645 -0.192 1.047 1.00 15.00 C ATOM 308 O PHE A 25 5.625 -0.169 0.303 1.00 15.00 O ATOM 309 CB PHE A 25 3.388 -2.164 0.096 1.00 15.00 C ATOM 310 CG PHE A 25 4.133 -3.049 1.062 1.00 15.00 C ATOM 311 CD1 PHE A 25 3.487 -3.668 2.126 1.00 15.00 C ATOM 312 CD2 PHE A 25 5.494 -3.238 0.916 1.00 15.00 C ATOM 313 CE1 PHE A 25 4.195 -4.447 3.021 1.00 15.00 C ATOM 314 CE2 PHE A 25 6.198 -4.021 1.801 1.00 15.00 C ATOM 315 CZ PHE A 25 5.555 -4.623 2.855 1.00 15.00 C ATOM 0 H PHE A 25 3.175 -0.128 -1.460 1.00 15.00 H new ATOM 0 HA PHE A 25 2.574 -0.646 1.366 1.00 15.00 H new ATOM 0 HB2 PHE A 25 2.381 -2.558 -0.041 1.00 15.00 H new ATOM 0 HB3 PHE A 25 3.881 -2.205 -0.875 1.00 15.00 H new ATOM 0 HD1 PHE A 25 2.422 -3.539 2.254 1.00 15.00 H new ATOM 0 HD2 PHE A 25 6.012 -2.764 0.095 1.00 15.00 H new ATOM 0 HE1 PHE A 25 3.686 -4.918 3.849 1.00 15.00 H new ATOM 0 HE2 PHE A 25 7.260 -4.163 1.667 1.00 15.00 H new ATOM 0 HZ PHE A 25 6.111 -5.232 3.552 1.00 15.00 H new ATOM 325 N ASN A 26 4.686 0.222 2.297 1.00 15.00 N ATOM 326 CA ASN A 26 5.908 0.748 2.886 1.00 15.00 C ATOM 327 C ASN A 26 6.401 -0.179 3.988 1.00 15.00 C ATOM 328 O ASN A 26 5.744 -0.328 5.011 1.00 15.00 O ATOM 329 CB ASN A 26 5.645 2.149 3.442 1.00 15.00 C ATOM 330 CG ASN A 26 6.785 2.677 4.281 1.00 15.00 C ATOM 331 OD1 ASN A 26 6.833 2.458 5.490 1.00 15.00 O ATOM 332 ND2 ASN A 26 7.701 3.390 3.651 1.00 15.00 N ATOM 0 H ASN A 26 3.886 0.206 2.929 1.00 15.00 H new ATOM 0 HA ASN A 26 6.680 0.810 2.119 1.00 15.00 H new ATOM 0 HB2 ASN A 26 5.464 2.834 2.614 1.00 15.00 H new ATOM 0 HB3 ASN A 26 4.737 2.130 4.044 1.00 15.00 H new ATOM 0 HD21 ASN A 26 8.487 3.783 4.169 1.00 15.00 H new ATOM 0 HD22 ASN A 26 7.623 3.548 2.646 1.00 15.00 H new ATOM 339 N HIS A 27 7.555 -0.809 3.788 1.00 15.00 N ATOM 340 CA HIS A 27 8.045 -1.790 4.761 1.00 15.00 C ATOM 341 C HIS A 27 9.008 -1.197 5.779 1.00 15.00 C ATOM 342 O HIS A 27 9.519 -1.922 6.628 1.00 15.00 O ATOM 343 CB HIS A 27 8.683 -3.022 4.099 1.00 15.00 C ATOM 344 CG HIS A 27 9.447 -2.764 2.839 1.00 15.00 C ATOM 345 ND1 HIS A 27 10.668 -2.126 2.789 1.00 15.00 N ATOM 346 CD2 HIS A 27 9.145 -3.089 1.567 1.00 15.00 C ATOM 347 CE1 HIS A 27 11.078 -2.068 1.535 1.00 15.00 C ATOM 348 NE2 HIS A 27 10.170 -2.648 0.778 1.00 15.00 N ATOM 0 H HIS A 27 8.160 -0.665 2.980 1.00 15.00 H new ATOM 0 HA HIS A 27 7.151 -2.113 5.294 1.00 15.00 H new ATOM 0 HB2 HIS A 27 9.354 -3.490 4.819 1.00 15.00 H new ATOM 0 HB3 HIS A 27 7.895 -3.743 3.882 1.00 15.00 H new ATOM 0 HD2 HIS A 27 8.256 -3.603 1.232 1.00 15.00 H new ATOM 0 HE1 HIS A 27 11.999 -1.622 1.190 1.00 15.00 H new ATOM 0 HE2 HIS A 27 10.223 -2.752 -0.235 1.00 15.00 H new ATOM 357 N ILE A 28 9.254 0.105 5.730 1.00 15.00 N ATOM 358 CA ILE A 28 10.013 0.722 6.809 1.00 15.00 C ATOM 359 C ILE A 28 9.096 0.889 8.018 1.00 15.00 C ATOM 360 O ILE A 28 9.496 0.661 9.158 1.00 15.00 O ATOM 361 CB ILE A 28 10.679 2.076 6.427 1.00 15.00 C ATOM 362 CG1 ILE A 28 9.648 3.157 6.090 1.00 15.00 C ATOM 363 CG2 ILE A 28 11.631 1.878 5.256 1.00 15.00 C ATOM 364 CD1 ILE A 28 10.247 4.531 5.880 1.00 15.00 C ATOM 0 H ILE A 28 8.953 0.734 4.986 1.00 15.00 H new ATOM 0 HA ILE A 28 10.844 0.056 7.042 1.00 15.00 H new ATOM 0 HB ILE A 28 11.236 2.420 7.298 1.00 15.00 H new ATOM 0 HG12 ILE A 28 9.110 2.864 5.188 1.00 15.00 H new ATOM 0 HG13 ILE A 28 8.915 3.210 6.895 1.00 15.00 H new ATOM 0 HG21 ILE A 28 12.092 2.831 4.996 1.00 15.00 H new ATOM 0 HG22 ILE A 28 12.406 1.164 5.534 1.00 15.00 H new ATOM 0 HG23 ILE A 28 11.078 1.497 4.398 1.00 15.00 H new ATOM 0 HD11 ILE A 28 9.454 5.241 5.645 1.00 15.00 H new ATOM 0 HD12 ILE A 28 10.760 4.847 6.788 1.00 15.00 H new ATOM 0 HD13 ILE A 28 10.958 4.496 5.055 1.00 15.00 H new ATOM 376 N THR A 29 7.855 1.284 7.748 1.00 15.00 N ATOM 377 CA THR A 29 6.811 1.303 8.760 1.00 15.00 C ATOM 378 C THR A 29 6.059 -0.039 8.791 1.00 15.00 C ATOM 379 O THR A 29 5.382 -0.351 9.768 1.00 15.00 O ATOM 380 CB THR A 29 5.813 2.452 8.496 1.00 15.00 C ATOM 381 OG1 THR A 29 6.528 3.661 8.211 1.00 15.00 O ATOM 382 CG2 THR A 29 4.901 2.677 9.695 1.00 15.00 C ATOM 0 H THR A 29 7.549 1.597 6.827 1.00 15.00 H new ATOM 0 HA THR A 29 7.287 1.465 9.727 1.00 15.00 H new ATOM 0 HB THR A 29 5.198 2.173 7.641 1.00 15.00 H new ATOM 0 HG1 THR A 29 6.824 3.654 7.277 1.00 15.00 H new ATOM 0 HG21 THR A 29 4.210 3.492 9.479 1.00 15.00 H new ATOM 0 HG22 THR A 29 4.337 1.767 9.899 1.00 15.00 H new ATOM 0 HG23 THR A 29 5.503 2.933 10.567 1.00 15.00 H new ATOM 390 N ASN A 30 6.183 -0.813 7.698 1.00 15.00 N ATOM 391 CA ASN A 30 5.464 -2.094 7.522 1.00 15.00 C ATOM 392 C ASN A 30 3.973 -1.827 7.281 1.00 15.00 C ATOM 393 O ASN A 30 3.145 -2.736 7.263 1.00 15.00 O ATOM 394 CB ASN A 30 5.675 -3.011 8.742 1.00 15.00 C ATOM 395 CG ASN A 30 5.178 -4.434 8.526 1.00 15.00 C ATOM 396 OD1 ASN A 30 4.036 -4.768 8.850 1.00 15.00 O ATOM 397 ND2 ASN A 30 6.040 -5.284 7.988 1.00 15.00 N ATOM 0 H ASN A 30 6.784 -0.571 6.910 1.00 15.00 H new ATOM 0 HA ASN A 30 5.868 -2.609 6.650 1.00 15.00 H new ATOM 0 HB2 ASN A 30 6.737 -3.039 8.986 1.00 15.00 H new ATOM 0 HB3 ASN A 30 5.161 -2.582 9.602 1.00 15.00 H new ATOM 0 HD21 ASN A 30 5.768 -6.254 7.828 1.00 15.00 H new ATOM 0 HD22 ASN A 30 6.976 -4.969 7.734 1.00 15.00 H new ATOM 404 N ALA A 31 3.649 -0.566 7.037 1.00 15.00 N ATOM 405 CA ALA A 31 2.276 -0.161 6.799 1.00 15.00 C ATOM 406 C ALA A 31 1.945 -0.221 5.313 1.00 15.00 C ATOM 407 O ALA A 31 2.746 0.181 4.467 1.00 15.00 O ATOM 408 CB ALA A 31 2.037 1.239 7.341 1.00 15.00 C ATOM 0 H ALA A 31 4.325 0.197 6.999 1.00 15.00 H new ATOM 0 HA ALA A 31 1.618 -0.855 7.322 1.00 15.00 H new ATOM 0 HB1 ALA A 31 1.003 1.529 7.155 1.00 15.00 H new ATOM 0 HB2 ALA A 31 2.231 1.252 8.414 1.00 15.00 H new ATOM 0 HB3 ALA A 31 2.706 1.941 6.843 1.00 15.00 H new ATOM 414 N SER A 32 0.769 -0.735 5.006 1.00 15.00 N ATOM 415 CA SER A 32 0.307 -0.829 3.633 1.00 15.00 C ATOM 416 C SER A 32 -0.838 0.153 3.396 1.00 15.00 C ATOM 417 O SER A 32 -1.928 -0.006 3.945 1.00 15.00 O ATOM 418 CB SER A 32 -0.121 -2.266 3.340 1.00 15.00 C ATOM 419 OG SER A 32 -0.858 -2.812 4.423 1.00 15.00 O ATOM 0 H SER A 32 0.110 -1.097 5.696 1.00 15.00 H new ATOM 0 HA SER A 32 1.116 -0.564 2.952 1.00 15.00 H new ATOM 0 HB2 SER A 32 -0.728 -2.290 2.435 1.00 15.00 H new ATOM 0 HB3 SER A 32 0.760 -2.879 3.150 1.00 15.00 H new ATOM 0 HG SER A 32 -1.524 -2.160 4.727 1.00 15.00 H new ATOM 425 N GLN A 33 -0.586 1.173 2.589 1.00 15.00 N ATOM 426 CA GLN A 33 -1.541 2.261 2.433 1.00 15.00 C ATOM 427 C GLN A 33 -2.114 2.330 1.029 1.00 15.00 C ATOM 428 O GLN A 33 -1.415 2.649 0.073 1.00 15.00 O ATOM 429 CB GLN A 33 -0.881 3.592 2.773 1.00 15.00 C ATOM 430 CG GLN A 33 -0.416 3.697 4.219 1.00 15.00 C ATOM 431 CD GLN A 33 -1.558 3.708 5.219 1.00 15.00 C ATOM 432 OE1 GLN A 33 -2.615 3.121 4.995 1.00 15.00 O ATOM 433 NE2 GLN A 33 -1.350 4.385 6.337 1.00 15.00 N ATOM 0 H GLN A 33 0.265 1.271 2.036 1.00 15.00 H new ATOM 0 HA GLN A 33 -2.363 2.063 3.120 1.00 15.00 H new ATOM 0 HB2 GLN A 33 -0.025 3.741 2.114 1.00 15.00 H new ATOM 0 HB3 GLN A 33 -1.585 4.399 2.568 1.00 15.00 H new ATOM 0 HG2 GLN A 33 0.245 2.859 4.442 1.00 15.00 H new ATOM 0 HG3 GLN A 33 0.171 4.607 4.339 1.00 15.00 H new ATOM 0 HE21 GLN A 33 -0.460 4.860 6.488 1.00 15.00 H new ATOM 0 HE22 GLN A 33 -2.080 4.432 7.048 1.00 15.00 H new ATOM 442 N TRP A 34 -3.395 2.024 0.920 1.00 15.00 N ATOM 443 CA TRP A 34 -4.125 2.194 -0.330 1.00 15.00 C ATOM 444 C TRP A 34 -4.310 3.660 -0.619 1.00 15.00 C ATOM 445 O TRP A 34 -4.232 4.111 -1.764 1.00 15.00 O ATOM 446 CB TRP A 34 -5.503 1.574 -0.216 1.00 15.00 C ATOM 447 CG TRP A 34 -5.505 0.092 -0.186 1.00 15.00 C ATOM 448 CD1 TRP A 34 -4.783 -0.699 0.644 1.00 15.00 C ATOM 449 CD2 TRP A 34 -6.298 -0.781 -0.995 1.00 15.00 C ATOM 450 NE1 TRP A 34 -5.077 -2.006 0.402 1.00 15.00 N ATOM 451 CE2 TRP A 34 -6.006 -2.083 -0.586 1.00 15.00 C ATOM 452 CE3 TRP A 34 -7.228 -0.589 -2.017 1.00 15.00 C ATOM 453 CZ2 TRP A 34 -6.602 -3.192 -1.146 1.00 15.00 C ATOM 454 CZ3 TRP A 34 -7.827 -1.699 -2.584 1.00 15.00 C ATOM 455 CH2 TRP A 34 -7.514 -2.990 -2.142 1.00 15.00 C ATOM 0 H TRP A 34 -3.957 1.654 1.686 1.00 15.00 H new ATOM 0 HA TRP A 34 -3.555 1.713 -1.125 1.00 15.00 H new ATOM 0 HB2 TRP A 34 -5.981 1.945 0.691 1.00 15.00 H new ATOM 0 HB3 TRP A 34 -6.110 1.909 -1.057 1.00 15.00 H new ATOM 0 HD1 TRP A 34 -4.081 -0.346 1.385 1.00 15.00 H new ATOM 0 HE1 TRP A 34 -4.664 -2.803 0.887 1.00 15.00 H new ATOM 0 HE3 TRP A 34 -7.475 0.406 -2.358 1.00 15.00 H new ATOM 0 HZ2 TRP A 34 -6.356 -4.188 -0.808 1.00 15.00 H new ATOM 0 HZ3 TRP A 34 -8.546 -1.568 -3.379 1.00 15.00 H new ATOM 0 HH2 TRP A 34 -8.002 -3.840 -2.596 1.00 15.00 H new ATOM 466 N GLU A 35 -4.593 4.382 0.444 1.00 15.00 N ATOM 467 CA GLU A 35 -4.881 5.783 0.361 1.00 15.00 C ATOM 468 C GLU A 35 -3.552 6.554 0.348 1.00 15.00 C ATOM 469 O GLU A 35 -2.526 6.021 0.778 1.00 15.00 O ATOM 470 CB GLU A 35 -5.801 6.166 1.532 1.00 15.00 C ATOM 471 CG GLU A 35 -5.081 6.379 2.851 1.00 15.00 C ATOM 472 CD GLU A 35 -5.950 7.100 3.857 1.00 15.00 C ATOM 473 OE1 GLU A 35 -6.891 6.481 4.386 1.00 15.00 O ATOM 474 OE2 GLU A 35 -5.704 8.298 4.114 1.00 15.00 O1- ATOM 0 H GLU A 35 -4.628 4.004 1.391 1.00 15.00 H new ATOM 0 HA GLU A 35 -5.410 6.040 -0.557 1.00 15.00 H new ATOM 0 HB2 GLU A 35 -6.337 7.079 1.273 1.00 15.00 H new ATOM 0 HB3 GLU A 35 -6.548 5.383 1.662 1.00 15.00 H new ATOM 0 HG2 GLU A 35 -4.777 5.415 3.259 1.00 15.00 H new ATOM 0 HG3 GLU A 35 -4.171 6.954 2.679 1.00 15.00 H new ATOM 481 N ARG A 36 -3.570 7.794 -0.124 1.00 15.00 N ATOM 482 CA ARG A 36 -2.335 8.500 -0.467 1.00 15.00 C ATOM 483 C ARG A 36 -1.512 8.865 0.775 1.00 15.00 C ATOM 484 O ARG A 36 -1.992 9.550 1.679 1.00 15.00 O ATOM 485 CB ARG A 36 -2.672 9.752 -1.276 1.00 15.00 C ATOM 486 CG ARG A 36 -1.471 10.413 -1.929 1.00 15.00 C ATOM 487 CD ARG A 36 -1.904 11.576 -2.806 1.00 15.00 C ATOM 488 NE ARG A 36 -0.781 12.220 -3.484 1.00 15.00 N ATOM 489 CZ ARG A 36 -0.449 13.501 -3.312 1.00 15.00 C ATOM 490 NH1 ARG A 36 -1.071 14.228 -2.391 1.00 15.00 N1+ ATOM 491 NH2 ARG A 36 0.525 14.041 -4.036 1.00 15.00 N ATOM 0 H ARG A 36 -4.422 8.333 -0.279 1.00 15.00 H new ATOM 0 HA ARG A 36 -1.719 7.830 -1.067 1.00 15.00 H new ATOM 0 HB2 ARG A 36 -3.393 9.488 -2.050 1.00 15.00 H new ATOM 0 HB3 ARG A 36 -3.159 10.474 -0.621 1.00 15.00 H new ATOM 0 HG2 ARG A 36 -0.783 10.767 -1.161 1.00 15.00 H new ATOM 0 HG3 ARG A 36 -0.929 9.682 -2.529 1.00 15.00 H new ATOM 0 HD2 ARG A 36 -2.616 11.219 -3.550 1.00 15.00 H new ATOM 0 HD3 ARG A 36 -2.425 12.313 -2.194 1.00 15.00 H new ATOM 0 HE ARG A 36 -0.219 11.659 -4.125 1.00 15.00 H new ATOM 0 HH11 ARG A 36 -1.801 13.807 -1.816 1.00 15.00 H new ATOM 0 HH12 ARG A 36 -0.819 15.207 -2.258 1.00 15.00 H new ATOM 0 HH21 ARG A 36 1.021 13.476 -4.725 1.00 15.00 H new ATOM 0 HH22 ARG A 36 0.777 15.020 -3.903 1.00 15.00 H new ATOM 505 N PRO A 37 -0.240 8.414 0.805 1.00 15.00 N ATOM 506 CA PRO A 37 0.672 8.608 1.945 1.00 15.00 C ATOM 507 C PRO A 37 0.957 10.077 2.256 1.00 15.00 C ATOM 508 O PRO A 37 1.250 10.434 3.396 1.00 15.00 O ATOM 509 CB PRO A 37 1.975 7.920 1.509 1.00 15.00 C ATOM 510 CG PRO A 37 1.866 7.757 0.031 1.00 15.00 C ATOM 511 CD PRO A 37 0.401 7.656 -0.280 1.00 15.00 C ATOM 0 HA PRO A 37 0.230 8.202 2.855 1.00 15.00 H new ATOM 0 HB2 PRO A 37 2.844 8.522 1.774 1.00 15.00 H new ATOM 0 HB3 PRO A 37 2.093 6.955 2.002 1.00 15.00 H new ATOM 0 HG2 PRO A 37 2.315 8.605 -0.487 1.00 15.00 H new ATOM 0 HG3 PRO A 37 2.395 6.864 -0.301 1.00 15.00 H new ATOM 0 HD2 PRO A 37 0.169 8.081 -1.256 1.00 15.00 H new ATOM 0 HD3 PRO A 37 0.066 6.619 -0.296 1.00 15.00 H new