USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=11 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 23 TYR OH : rot 180:sc= -2.36! USER MOD Set 1.2: A 32 SER OG : rot 180:sc= -0.806 USER MOD Single : A 13 LYS NZ :NH3+ -166:sc= -0.0283 (180deg=-0.257) USER MOD Single : A 15 MET CE :methyl -161:sc= -0.12 (180deg=-0.681) USER MOD Single : A 16 SER OG : rot -80:sc= -0.404! USER MOD Single : A 18 SER OG : rot 180:sc= 0.0385 USER MOD Single : A 19 SER OG : rot 160:sc= -0.149 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -7.54! C(o=-7.5!,f=-21!) USER MOD Single : A 27 HIS :FLIP no HD1:sc= -1.6 F(o=-3.8!,f=-1.6) USER MOD Single : A 29 THR OG1 : rot -23:sc= 0.121 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0.077) USER MOD Single : A 33 GLN :FLIP amide:sc= 0.974 F(o=-0.071,f=0.97) USER MOD ----------------------------------------------------------------- ATOM 57 N TRP A 11 8.574 3.592 0.376 1.00 15.00 N ATOM 58 CA TRP A 11 7.201 3.337 -0.045 1.00 15.00 C ATOM 59 C TRP A 11 7.173 2.782 -1.467 1.00 15.00 C ATOM 60 O TRP A 11 7.518 3.473 -2.429 1.00 15.00 O ATOM 61 CB TRP A 11 6.349 4.609 0.058 1.00 15.00 C ATOM 62 CG TRP A 11 5.972 4.961 1.472 1.00 15.00 C ATOM 63 CD1 TRP A 11 6.701 5.693 2.365 1.00 15.00 C ATOM 64 CD2 TRP A 11 4.773 4.587 2.156 1.00 15.00 C ATOM 65 NE1 TRP A 11 6.027 5.803 3.553 1.00 15.00 N ATOM 66 CE2 TRP A 11 4.841 5.135 3.453 1.00 15.00 C ATOM 67 CE3 TRP A 11 3.646 3.844 1.802 1.00 15.00 C ATOM 68 CZ2 TRP A 11 3.827 4.960 4.390 1.00 15.00 C ATOM 69 CZ3 TRP A 11 2.640 3.673 2.733 1.00 15.00 C ATOM 70 CH2 TRP A 11 2.737 4.230 4.011 1.00 15.00 C ATOM 0 HA TRP A 11 6.773 2.592 0.625 1.00 15.00 H new ATOM 0 HB2 TRP A 11 6.897 5.442 -0.382 1.00 15.00 H new ATOM 0 HB3 TRP A 11 5.441 4.478 -0.531 1.00 15.00 H new ATOM 0 HD1 TRP A 11 7.671 6.124 2.164 1.00 15.00 H new ATOM 0 HE1 TRP A 11 6.358 6.303 4.378 1.00 15.00 H new ATOM 0 HE3 TRP A 11 3.562 3.410 0.817 1.00 15.00 H new ATOM 0 HZ2 TRP A 11 3.899 5.386 5.380 1.00 15.00 H new ATOM 0 HZ3 TRP A 11 1.764 3.099 2.469 1.00 15.00 H new ATOM 0 HH2 TRP A 11 1.932 4.080 4.715 1.00 15.00 H new ATOM 81 N GLU A 12 6.772 1.526 -1.581 1.00 15.00 N ATOM 82 CA GLU A 12 6.757 0.823 -2.853 1.00 15.00 C ATOM 83 C GLU A 12 5.362 0.826 -3.455 1.00 15.00 C ATOM 84 O GLU A 12 4.359 0.765 -2.739 1.00 15.00 O ATOM 85 CB GLU A 12 7.215 -0.623 -2.656 1.00 15.00 C ATOM 86 CG GLU A 12 8.551 -0.741 -1.937 1.00 15.00 C ATOM 87 CD GLU A 12 9.038 -2.170 -1.833 1.00 15.00 C ATOM 88 OE1 GLU A 12 9.737 -2.635 -2.758 1.00 15.00 O ATOM 89 OE2 GLU A 12 8.741 -2.835 -0.823 1.00 15.00 O1- ATOM 0 H GLU A 12 6.448 0.965 -0.793 1.00 15.00 H new ATOM 0 HA GLU A 12 7.437 1.337 -3.532 1.00 15.00 H new ATOM 0 HB2 GLU A 12 6.457 -1.162 -2.089 1.00 15.00 H new ATOM 0 HB3 GLU A 12 7.290 -1.108 -3.629 1.00 15.00 H new ATOM 0 HG2 GLU A 12 9.296 -0.146 -2.465 1.00 15.00 H new ATOM 0 HG3 GLU A 12 8.458 -0.320 -0.936 1.00 15.00 H new ATOM 96 N LYS A 13 5.304 0.861 -4.773 1.00 15.00 N ATOM 97 CA LYS A 13 4.042 0.766 -5.475 1.00 15.00 C ATOM 98 C LYS A 13 3.717 -0.690 -5.771 1.00 15.00 C ATOM 99 O LYS A 13 4.254 -1.289 -6.704 1.00 15.00 O ATOM 100 CB LYS A 13 4.084 1.569 -6.775 1.00 15.00 C ATOM 101 CG LYS A 13 4.055 3.067 -6.578 1.00 15.00 C ATOM 102 CD LYS A 13 2.833 3.495 -5.795 1.00 15.00 C ATOM 103 CE LYS A 13 1.537 3.242 -6.544 1.00 15.00 C ATOM 104 NZ LYS A 13 1.493 3.967 -7.841 1.00 15.00 N1+ ATOM 0 H LYS A 13 6.119 0.955 -5.379 1.00 15.00 H new ATOM 0 HA LYS A 13 3.262 1.183 -4.838 1.00 15.00 H new ATOM 0 HB2 LYS A 13 4.987 1.303 -7.324 1.00 15.00 H new ATOM 0 HB3 LYS A 13 3.236 1.279 -7.396 1.00 15.00 H new ATOM 0 HG2 LYS A 13 4.956 3.384 -6.053 1.00 15.00 H new ATOM 0 HG3 LYS A 13 4.060 3.564 -7.548 1.00 15.00 H new ATOM 0 HD2 LYS A 13 2.809 2.960 -4.846 1.00 15.00 H new ATOM 0 HD3 LYS A 13 2.911 4.557 -5.560 1.00 15.00 H new ATOM 0 HE2 LYS A 13 1.424 2.173 -6.722 1.00 15.00 H new ATOM 0 HE3 LYS A 13 0.695 3.553 -5.926 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 0.520 3.965 -8.207 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 1.808 4.948 -7.701 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 2.121 3.496 -8.524 1.00 15.00 H new ATOM 118 N ARG A 14 2.867 -1.260 -4.939 1.00 15.00 N ATOM 119 CA ARG A 14 2.461 -2.645 -5.081 1.00 15.00 C ATOM 120 C ARG A 14 0.980 -2.699 -5.440 1.00 15.00 C ATOM 121 O ARG A 14 0.209 -1.819 -5.054 1.00 15.00 O ATOM 122 CB ARG A 14 2.753 -3.418 -3.785 1.00 15.00 C ATOM 123 CG ARG A 14 2.230 -4.848 -3.799 1.00 15.00 C ATOM 124 CD ARG A 14 2.370 -5.528 -2.447 1.00 15.00 C ATOM 125 NE ARG A 14 3.762 -5.749 -2.059 1.00 15.00 N ATOM 126 CZ ARG A 14 4.123 -6.235 -0.873 1.00 15.00 C ATOM 127 NH1 ARG A 14 3.199 -6.519 0.036 1.00 15.00 N1+ ATOM 128 NH2 ARG A 14 5.407 -6.431 -0.592 1.00 15.00 N ATOM 0 H ARG A 14 2.440 -0.778 -4.148 1.00 15.00 H new ATOM 0 HA ARG A 14 3.030 -3.118 -5.882 1.00 15.00 H new ATOM 0 HB2 ARG A 14 3.830 -3.435 -3.616 1.00 15.00 H new ATOM 0 HB3 ARG A 14 2.307 -2.885 -2.945 1.00 15.00 H new ATOM 0 HG2 ARG A 14 1.181 -4.846 -4.095 1.00 15.00 H new ATOM 0 HG3 ARG A 14 2.772 -5.423 -4.550 1.00 15.00 H new ATOM 0 HD2 ARG A 14 1.880 -4.919 -1.688 1.00 15.00 H new ATOM 0 HD3 ARG A 14 1.850 -6.485 -2.473 1.00 15.00 H new ATOM 0 HE ARG A 14 4.494 -5.519 -2.731 1.00 15.00 H new ATOM 0 HH11 ARG A 14 2.213 -6.365 -0.174 1.00 15.00 H new ATOM 0 HH12 ARG A 14 3.475 -6.891 0.945 1.00 15.00 H new ATOM 0 HH21 ARG A 14 6.121 -6.209 -1.286 1.00 15.00 H new ATOM 0 HH22 ARG A 14 5.679 -6.803 0.318 1.00 15.00 H new ATOM 142 N MET A 15 0.582 -3.724 -6.172 1.00 15.00 N ATOM 143 CA MET A 15 -0.791 -3.829 -6.633 1.00 15.00 C ATOM 144 C MET A 15 -1.638 -4.575 -5.610 1.00 15.00 C ATOM 145 O MET A 15 -1.228 -5.598 -5.066 1.00 15.00 O ATOM 146 CB MET A 15 -0.849 -4.550 -7.984 1.00 15.00 C ATOM 147 CG MET A 15 -2.250 -4.618 -8.578 1.00 15.00 C ATOM 148 SD MET A 15 -2.300 -5.467 -10.172 1.00 15.00 S ATOM 149 CE MET A 15 -1.231 -4.421 -11.159 1.00 15.00 C ATOM 0 H MET A 15 1.187 -4.493 -6.459 1.00 15.00 H new ATOM 0 HA MET A 15 -1.190 -2.822 -6.755 1.00 15.00 H new ATOM 0 HB2 MET A 15 -0.189 -4.041 -8.687 1.00 15.00 H new ATOM 0 HB3 MET A 15 -0.465 -5.563 -7.863 1.00 15.00 H new ATOM 0 HG2 MET A 15 -2.911 -5.130 -7.879 1.00 15.00 H new ATOM 0 HG3 MET A 15 -2.637 -3.606 -8.699 1.00 15.00 H new ATOM 0 HE1 MET A 15 -1.421 -4.602 -12.217 1.00 15.00 H new ATOM 0 HE2 MET A 15 -1.432 -3.375 -10.928 1.00 15.00 H new ATOM 0 HE3 MET A 15 -0.189 -4.649 -10.933 1.00 15.00 H new ATOM 159 N SER A 16 -2.833 -4.061 -5.380 1.00 15.00 N ATOM 160 CA SER A 16 -3.762 -4.641 -4.435 1.00 15.00 C ATOM 161 C SER A 16 -4.627 -5.660 -5.145 1.00 15.00 C ATOM 162 O SER A 16 -5.148 -5.395 -6.239 1.00 15.00 O ATOM 163 CB SER A 16 -4.662 -3.566 -3.838 1.00 15.00 C ATOM 164 OG SER A 16 -3.941 -2.397 -3.522 1.00 15.00 O ATOM 0 H SER A 16 -3.185 -3.225 -5.847 1.00 15.00 H new ATOM 0 HA SER A 16 -3.193 -5.115 -3.635 1.00 15.00 H new ATOM 0 HB2 SER A 16 -5.456 -3.324 -4.544 1.00 15.00 H new ATOM 0 HB3 SER A 16 -5.142 -3.952 -2.938 1.00 15.00 H new ATOM 0 HG SER A 16 -3.471 -2.522 -2.671 1.00 15.00 H new ATOM 170 N ARG A 17 -4.856 -6.762 -4.452 1.00 15.00 N ATOM 171 CA ARG A 17 -5.393 -7.976 -5.039 1.00 15.00 C ATOM 172 C ARG A 17 -6.856 -7.840 -5.455 1.00 15.00 C ATOM 173 O ARG A 17 -7.170 -7.811 -6.644 1.00 15.00 O ATOM 174 CB ARG A 17 -5.261 -9.100 -4.014 1.00 15.00 C ATOM 175 CG ARG A 17 -5.716 -10.451 -4.529 1.00 15.00 C ATOM 176 CD ARG A 17 -5.558 -11.525 -3.475 1.00 15.00 C ATOM 177 NE ARG A 17 -6.052 -12.820 -3.930 1.00 15.00 N ATOM 178 CZ ARG A 17 -6.685 -13.686 -3.142 1.00 15.00 C ATOM 179 NH1 ARG A 17 -6.969 -13.363 -1.883 1.00 15.00 N1+ ATOM 180 NH2 ARG A 17 -7.060 -14.866 -3.616 1.00 15.00 N ATOM 0 H ARG A 17 -4.671 -6.839 -3.452 1.00 15.00 H new ATOM 0 HA ARG A 17 -4.827 -8.190 -5.946 1.00 15.00 H new ATOM 0 HB2 ARG A 17 -4.220 -9.173 -3.700 1.00 15.00 H new ATOM 0 HB3 ARG A 17 -5.844 -8.843 -3.129 1.00 15.00 H new ATOM 0 HG2 ARG A 17 -6.760 -10.392 -4.837 1.00 15.00 H new ATOM 0 HG3 ARG A 17 -5.138 -10.719 -5.413 1.00 15.00 H new ATOM 0 HD2 ARG A 17 -4.506 -11.614 -3.204 1.00 15.00 H new ATOM 0 HD3 ARG A 17 -6.095 -11.229 -2.574 1.00 15.00 H new ATOM 0 HE ARG A 17 -5.904 -13.076 -4.906 1.00 15.00 H new ATOM 0 HH11 ARG A 17 -6.702 -12.449 -1.518 1.00 15.00 H new ATOM 0 HH12 ARG A 17 -7.454 -14.030 -1.283 1.00 15.00 H new ATOM 0 HH21 ARG A 17 -6.864 -15.112 -4.586 1.00 15.00 H new ATOM 0 HH22 ARG A 17 -7.545 -15.528 -3.010 1.00 15.00 H new ATOM 194 N SER A 18 -7.741 -7.721 -4.478 1.00 15.00 N ATOM 195 CA SER A 18 -9.170 -7.849 -4.722 1.00 15.00 C ATOM 196 C SER A 18 -9.733 -6.673 -5.520 1.00 15.00 C ATOM 197 O SER A 18 -10.703 -6.826 -6.257 1.00 15.00 O ATOM 198 CB SER A 18 -9.890 -7.968 -3.381 1.00 15.00 C ATOM 199 OG SER A 18 -9.033 -8.555 -2.416 1.00 15.00 O ATOM 0 H SER A 18 -7.494 -7.535 -3.506 1.00 15.00 H new ATOM 0 HA SER A 18 -9.333 -8.743 -5.323 1.00 15.00 H new ATOM 0 HB2 SER A 18 -10.210 -6.982 -3.043 1.00 15.00 H new ATOM 0 HB3 SER A 18 -10.790 -8.573 -3.495 1.00 15.00 H new ATOM 0 HG SER A 18 -9.504 -8.625 -1.560 1.00 15.00 H new ATOM 205 N SER A 19 -9.150 -5.497 -5.346 1.00 15.00 N ATOM 206 CA SER A 19 -9.645 -4.305 -6.023 1.00 15.00 C ATOM 207 C SER A 19 -8.974 -4.102 -7.386 1.00 15.00 C ATOM 208 O SER A 19 -9.493 -3.381 -8.237 1.00 15.00 O ATOM 209 CB SER A 19 -9.444 -3.080 -5.132 1.00 15.00 C ATOM 210 OG SER A 19 -10.059 -1.924 -5.669 1.00 15.00 O ATOM 0 H SER A 19 -8.339 -5.341 -4.747 1.00 15.00 H new ATOM 0 HA SER A 19 -10.710 -4.441 -6.209 1.00 15.00 H new ATOM 0 HB2 SER A 19 -9.854 -3.281 -4.142 1.00 15.00 H new ATOM 0 HB3 SER A 19 -8.377 -2.896 -5.004 1.00 15.00 H new ATOM 0 HG SER A 19 -10.192 -1.264 -4.957 1.00 15.00 H new ATOM 216 N GLY A 20 -7.814 -4.730 -7.587 1.00 15.00 N ATOM 217 CA GLY A 20 -7.058 -4.515 -8.812 1.00 15.00 C ATOM 218 C GLY A 20 -6.587 -3.076 -8.945 1.00 15.00 C ATOM 219 O GLY A 20 -6.686 -2.470 -10.014 1.00 15.00 O ATOM 0 H GLY A 20 -7.387 -5.380 -6.927 1.00 15.00 H new ATOM 0 HA2 GLY A 20 -6.196 -5.182 -8.828 1.00 15.00 H new ATOM 0 HA3 GLY A 20 -7.677 -4.775 -9.671 1.00 15.00 H new ATOM 223 N ARG A 21 -6.057 -2.540 -7.854 1.00 15.00 N ATOM 224 CA ARG A 21 -5.701 -1.115 -7.770 1.00 15.00 C ATOM 225 C ARG A 21 -4.417 -0.968 -6.976 1.00 15.00 C ATOM 226 O ARG A 21 -4.185 -1.746 -6.079 1.00 15.00 O ATOM 227 CB ARG A 21 -6.820 -0.308 -7.097 1.00 15.00 C ATOM 228 CG ARG A 21 -8.114 -0.266 -7.892 1.00 15.00 C ATOM 229 CD ARG A 21 -9.150 0.624 -7.226 1.00 15.00 C ATOM 230 NE ARG A 21 -10.443 0.555 -7.901 1.00 15.00 N ATOM 231 CZ ARG A 21 -11.595 0.947 -7.354 1.00 15.00 C ATOM 232 NH1 ARG A 21 -11.615 1.469 -6.132 1.00 15.00 N1+ ATOM 233 NH2 ARG A 21 -12.726 0.812 -8.031 1.00 15.00 N ATOM 0 H ARG A 21 -5.860 -3.069 -7.004 1.00 15.00 H new ATOM 0 HA ARG A 21 -5.562 -0.729 -8.780 1.00 15.00 H new ATOM 0 HB2 ARG A 21 -7.022 -0.736 -6.115 1.00 15.00 H new ATOM 0 HB3 ARG A 21 -6.472 0.712 -6.935 1.00 15.00 H new ATOM 0 HG2 ARG A 21 -7.912 0.100 -8.899 1.00 15.00 H new ATOM 0 HG3 ARG A 21 -8.512 -1.276 -7.994 1.00 15.00 H new ATOM 0 HD2 ARG A 21 -9.268 0.326 -6.184 1.00 15.00 H new ATOM 0 HD3 ARG A 21 -8.796 1.655 -7.225 1.00 15.00 H new ATOM 0 HE ARG A 21 -10.467 0.184 -8.851 1.00 15.00 H new ATOM 0 HH11 ARG A 21 -10.747 1.572 -5.607 1.00 15.00 H new ATOM 0 HH12 ARG A 21 -12.499 1.767 -5.719 1.00 15.00 H new ATOM 0 HH21 ARG A 21 -12.715 0.409 -8.968 1.00 15.00 H new ATOM 0 HH22 ARG A 21 -13.608 1.111 -7.615 1.00 15.00 H new ATOM 247 N VAL A 22 -3.611 0.046 -7.244 1.00 15.00 N ATOM 248 CA VAL A 22 -2.288 0.109 -6.628 1.00 15.00 C ATOM 249 C VAL A 22 -2.327 0.835 -5.297 1.00 15.00 C ATOM 250 O VAL A 22 -3.021 1.838 -5.131 1.00 15.00 O ATOM 251 CB VAL A 22 -1.248 0.811 -7.529 1.00 15.00 C ATOM 252 CG1 VAL A 22 -0.736 -0.147 -8.595 1.00 15.00 C ATOM 253 CG2 VAL A 22 -1.841 2.055 -8.176 1.00 15.00 C ATOM 0 H VAL A 22 -3.837 0.821 -7.867 1.00 15.00 H new ATOM 0 HA VAL A 22 -1.987 -0.928 -6.480 1.00 15.00 H new ATOM 0 HB VAL A 22 -0.410 1.119 -6.904 1.00 15.00 H new ATOM 0 HG11 VAL A 22 -0.004 0.363 -9.221 1.00 15.00 H new ATOM 0 HG12 VAL A 22 -0.268 -1.007 -8.117 1.00 15.00 H new ATOM 0 HG13 VAL A 22 -1.569 -0.484 -9.212 1.00 15.00 H new ATOM 0 HG21 VAL A 22 -1.089 2.531 -8.805 1.00 15.00 H new ATOM 0 HG22 VAL A 22 -2.700 1.774 -8.786 1.00 15.00 H new ATOM 0 HG23 VAL A 22 -2.159 2.752 -7.401 1.00 15.00 H new ATOM 263 N TYR A 23 -1.589 0.283 -4.349 1.00 15.00 N ATOM 264 CA TYR A 23 -1.511 0.815 -3.005 1.00 15.00 C ATOM 265 C TYR A 23 -0.050 0.947 -2.621 1.00 15.00 C ATOM 266 O TYR A 23 0.799 0.187 -3.098 1.00 15.00 O ATOM 267 CB TYR A 23 -2.252 -0.081 -2.001 1.00 15.00 C ATOM 268 CG TYR A 23 -1.471 -1.288 -1.518 1.00 15.00 C ATOM 269 CD1 TYR A 23 -1.475 -2.477 -2.230 1.00 15.00 C ATOM 270 CD2 TYR A 23 -0.743 -1.236 -0.336 1.00 15.00 C ATOM 271 CE1 TYR A 23 -0.780 -3.580 -1.785 1.00 15.00 C ATOM 272 CE2 TYR A 23 -0.045 -2.337 0.116 1.00 15.00 C ATOM 273 CZ TYR A 23 -0.067 -3.505 -0.608 1.00 15.00 C ATOM 274 OH TYR A 23 0.623 -4.602 -0.147 1.00 15.00 O ATOM 0 H TYR A 23 -1.024 -0.553 -4.495 1.00 15.00 H new ATOM 0 HA TYR A 23 -1.994 1.792 -2.981 1.00 15.00 H new ATOM 0 HB2 TYR A 23 -2.531 0.522 -1.137 1.00 15.00 H new ATOM 0 HB3 TYR A 23 -3.178 -0.427 -2.461 1.00 15.00 H new ATOM 0 HD1 TYR A 23 -2.034 -2.540 -3.152 1.00 15.00 H new ATOM 0 HD2 TYR A 23 -0.723 -0.321 0.237 1.00 15.00 H new ATOM 0 HE1 TYR A 23 -0.794 -4.497 -2.355 1.00 15.00 H new ATOM 0 HE2 TYR A 23 0.517 -2.281 1.036 1.00 15.00 H new ATOM 0 HH TYR A 23 1.071 -4.376 0.695 1.00 15.00 H new ATOM 284 N TYR A 24 0.248 1.898 -1.771 1.00 15.00 N ATOM 285 CA TYR A 24 1.616 2.134 -1.382 1.00 15.00 C ATOM 286 C TYR A 24 1.957 1.282 -0.158 1.00 15.00 C ATOM 287 O TYR A 24 1.374 1.454 0.915 1.00 15.00 O ATOM 288 CB TYR A 24 1.833 3.612 -1.062 1.00 15.00 C ATOM 289 CG TYR A 24 1.468 4.573 -2.181 1.00 15.00 C ATOM 290 CD1 TYR A 24 0.176 5.080 -2.296 1.00 15.00 C ATOM 291 CD2 TYR A 24 2.423 5.016 -3.086 1.00 15.00 C ATOM 292 CE1 TYR A 24 -0.153 5.985 -3.286 1.00 15.00 C ATOM 293 CE2 TYR A 24 2.101 5.933 -4.071 1.00 15.00 C ATOM 294 CZ TYR A 24 0.813 6.412 -4.168 1.00 15.00 C ATOM 295 OH TYR A 24 0.496 7.325 -5.148 1.00 15.00 O ATOM 0 H TYR A 24 -0.435 2.519 -1.337 1.00 15.00 H new ATOM 0 HA TYR A 24 2.269 1.858 -2.210 1.00 15.00 H new ATOM 0 HB2 TYR A 24 1.247 3.867 -0.179 1.00 15.00 H new ATOM 0 HB3 TYR A 24 2.881 3.762 -0.803 1.00 15.00 H new ATOM 0 HD1 TYR A 24 -0.583 4.759 -1.598 1.00 15.00 H new ATOM 0 HD2 TYR A 24 3.433 4.639 -3.020 1.00 15.00 H new ATOM 0 HE1 TYR A 24 -1.164 6.356 -3.368 1.00 15.00 H new ATOM 0 HE2 TYR A 24 2.858 6.273 -4.762 1.00 15.00 H new ATOM 0 HH TYR A 24 1.293 7.520 -5.684 1.00 15.00 H new ATOM 305 N PHE A 25 2.871 0.337 -0.339 1.00 15.00 N ATOM 306 CA PHE A 25 3.311 -0.529 0.750 1.00 15.00 C ATOM 307 C PHE A 25 4.673 -0.082 1.252 1.00 15.00 C ATOM 308 O PHE A 25 5.613 0.056 0.480 1.00 15.00 O ATOM 309 CB PHE A 25 3.384 -2.000 0.300 1.00 15.00 C ATOM 310 CG PHE A 25 4.091 -2.896 1.292 1.00 15.00 C ATOM 311 CD1 PHE A 25 3.401 -3.541 2.314 1.00 15.00 C ATOM 312 CD2 PHE A 25 5.464 -3.069 1.216 1.00 15.00 C ATOM 313 CE1 PHE A 25 4.070 -4.326 3.230 1.00 15.00 C ATOM 314 CE2 PHE A 25 6.130 -3.858 2.122 1.00 15.00 C ATOM 315 CZ PHE A 25 5.440 -4.485 3.131 1.00 15.00 C ATOM 0 H PHE A 25 3.324 0.150 -1.233 1.00 15.00 H new ATOM 0 HA PHE A 25 2.580 -0.452 1.555 1.00 15.00 H new ATOM 0 HB2 PHE A 25 2.373 -2.374 0.140 1.00 15.00 H new ATOM 0 HB3 PHE A 25 3.899 -2.054 -0.659 1.00 15.00 H new ATOM 0 HD1 PHE A 25 2.330 -3.426 2.391 1.00 15.00 H new ATOM 0 HD2 PHE A 25 6.019 -2.576 0.432 1.00 15.00 H new ATOM 0 HE1 PHE A 25 3.525 -4.816 4.023 1.00 15.00 H new ATOM 0 HE2 PHE A 25 7.199 -3.986 2.041 1.00 15.00 H new ATOM 0 HZ PHE A 25 5.966 -5.101 3.845 1.00 15.00 H new ATOM 325 N ASN A 26 4.781 0.121 2.546 1.00 15.00 N ATOM 326 CA ASN A 26 6.042 0.514 3.148 1.00 15.00 C ATOM 327 C ASN A 26 6.421 -0.458 4.250 1.00 15.00 C ATOM 328 O ASN A 26 5.628 -0.710 5.144 1.00 15.00 O ATOM 329 CB ASN A 26 5.918 1.916 3.725 1.00 15.00 C ATOM 330 CG ASN A 26 7.148 2.337 4.487 1.00 15.00 C ATOM 331 OD1 ASN A 26 7.280 2.047 5.671 1.00 15.00 O ATOM 332 ND2 ASN A 26 8.054 3.029 3.820 1.00 15.00 N ATOM 0 H ASN A 26 4.010 0.021 3.206 1.00 15.00 H new ATOM 0 HA ASN A 26 6.818 0.502 2.383 1.00 15.00 H new ATOM 0 HB2 ASN A 26 5.736 2.624 2.916 1.00 15.00 H new ATOM 0 HB3 ASN A 26 5.053 1.958 4.386 1.00 15.00 H new ATOM 0 HD21 ASN A 26 8.903 3.344 4.290 1.00 15.00 H new ATOM 0 HD22 ASN A 26 7.905 3.249 2.835 1.00 15.00 H new ATOM 339 N HIS A 27 7.632 -0.994 4.210 1.00 15.00 N ATOM 340 CA HIS A 27 8.049 -1.935 5.247 1.00 15.00 C ATOM 341 C HIS A 27 9.054 -1.330 6.219 1.00 15.00 C ATOM 342 O HIS A 27 9.602 -2.040 7.057 1.00 15.00 O ATOM 343 CB HIS A 27 8.582 -3.258 4.668 1.00 15.00 C ATOM 344 CG HIS A 27 9.504 -3.130 3.497 1.00 15.00 C ATOM 345 ND1 HIS A 27 9.247 -3.235 2.178 1.00 15.00 N flip ATOM 346 CD2 HIS A 27 10.856 -2.896 3.607 1.00 15.00 C flip ATOM 347 CE1 HIS A 27 10.435 -3.057 1.515 1.00 15.00 C flip ATOM 348 NE2 HIS A 27 11.389 -2.855 2.400 1.00 15.00 N flip ATOM 0 H HIS A 27 8.330 -0.802 3.491 1.00 15.00 H new ATOM 0 HA HIS A 27 7.144 -2.163 5.810 1.00 15.00 H new ATOM 0 HB2 HIS A 27 9.103 -3.796 5.460 1.00 15.00 H new ATOM 0 HB3 HIS A 27 7.732 -3.872 4.372 1.00 15.00 H new ATOM 0 HD2 HIS A 27 11.395 -2.766 4.534 1.00 15.00 H new ATOM 0 HE1 HIS A 27 10.566 -3.079 0.443 1.00 15.00 H new ATOM 0 HE2 HIS A 27 12.374 -2.694 2.189 1.00 15.00 H new ATOM 357 N ILE A 28 9.271 -0.016 6.158 1.00 15.00 N ATOM 358 CA ILE A 28 10.071 0.625 7.195 1.00 15.00 C ATOM 359 C ILE A 28 9.190 0.863 8.422 1.00 15.00 C ATOM 360 O ILE A 28 9.626 0.674 9.556 1.00 15.00 O ATOM 361 CB ILE A 28 10.777 1.941 6.742 1.00 15.00 C ATOM 362 CG1 ILE A 28 9.797 3.105 6.533 1.00 15.00 C ATOM 363 CG2 ILE A 28 11.569 1.694 5.467 1.00 15.00 C ATOM 364 CD1 ILE A 28 10.477 4.444 6.342 1.00 15.00 C ATOM 0 H ILE A 28 8.918 0.604 5.429 1.00 15.00 H new ATOM 0 HA ILE A 28 10.888 -0.055 7.437 1.00 15.00 H new ATOM 0 HB ILE A 28 11.449 2.233 7.549 1.00 15.00 H new ATOM 0 HG12 ILE A 28 9.177 2.895 5.662 1.00 15.00 H new ATOM 0 HG13 ILE A 28 9.129 3.165 7.392 1.00 15.00 H new ATOM 0 HG21 ILE A 28 12.058 2.618 5.158 1.00 15.00 H new ATOM 0 HG22 ILE A 28 12.322 0.928 5.649 1.00 15.00 H new ATOM 0 HG23 ILE A 28 10.895 1.360 4.679 1.00 15.00 H new ATOM 0 HD11 ILE A 28 9.723 5.218 6.200 1.00 15.00 H new ATOM 0 HD12 ILE A 28 11.075 4.677 7.223 1.00 15.00 H new ATOM 0 HD13 ILE A 28 11.123 4.402 5.465 1.00 15.00 H new ATOM 376 N THR A 29 7.952 1.298 8.190 1.00 15.00 N ATOM 377 CA THR A 29 6.928 1.289 9.227 1.00 15.00 C ATOM 378 C THR A 29 6.152 -0.035 9.202 1.00 15.00 C ATOM 379 O THR A 29 5.459 -0.373 10.161 1.00 15.00 O ATOM 380 CB THR A 29 5.949 2.484 9.092 1.00 15.00 C ATOM 381 OG1 THR A 29 5.053 2.523 10.210 1.00 15.00 O ATOM 382 CG2 THR A 29 5.142 2.404 7.806 1.00 15.00 C ATOM 0 H THR A 29 7.636 1.661 7.291 1.00 15.00 H new ATOM 0 HA THR A 29 7.438 1.390 10.185 1.00 15.00 H new ATOM 0 HB THR A 29 6.549 3.394 9.068 1.00 15.00 H new ATOM 0 HG1 THR A 29 4.990 1.631 10.610 1.00 15.00 H new ATOM 0 HG21 THR A 29 4.467 3.258 7.746 1.00 15.00 H new ATOM 0 HG22 THR A 29 5.818 2.415 6.951 1.00 15.00 H new ATOM 0 HG23 THR A 29 4.561 1.481 7.798 1.00 15.00 H new ATOM 390 N ASN A 30 6.281 -0.767 8.085 1.00 15.00 N ATOM 391 CA ASN A 30 5.543 -2.020 7.856 1.00 15.00 C ATOM 392 C ASN A 30 4.040 -1.760 7.925 1.00 15.00 C ATOM 393 O ASN A 30 3.327 -2.291 8.774 1.00 15.00 O ATOM 394 CB ASN A 30 5.963 -3.112 8.853 1.00 15.00 C ATOM 395 CG ASN A 30 5.490 -4.498 8.446 1.00 15.00 C ATOM 396 OD1 ASN A 30 4.394 -4.931 8.800 1.00 15.00 O ATOM 397 ND2 ASN A 30 6.325 -5.214 7.706 1.00 15.00 N ATOM 0 H ASN A 30 6.899 -0.508 7.316 1.00 15.00 H new ATOM 0 HA ASN A 30 5.789 -2.385 6.859 1.00 15.00 H new ATOM 0 HB2 ASN A 30 7.049 -3.116 8.943 1.00 15.00 H new ATOM 0 HB3 ASN A 30 5.562 -2.871 9.838 1.00 15.00 H new ATOM 0 HD21 ASN A 30 6.066 -6.156 7.412 1.00 15.00 H new ATOM 0 HD22 ASN A 30 7.226 -4.823 7.431 1.00 15.00 H new ATOM 404 N ALA A 31 3.586 -0.893 7.036 1.00 15.00 N ATOM 405 CA ALA A 31 2.184 -0.546 6.925 1.00 15.00 C ATOM 406 C ALA A 31 1.799 -0.448 5.456 1.00 15.00 C ATOM 407 O ALA A 31 2.634 -0.131 4.606 1.00 15.00 O ATOM 408 CB ALA A 31 1.893 0.761 7.647 1.00 15.00 C ATOM 0 H ALA A 31 4.185 -0.408 6.368 1.00 15.00 H new ATOM 0 HA ALA A 31 1.587 -1.326 7.397 1.00 15.00 H new ATOM 0 HB1 ALA A 31 0.834 1.002 7.551 1.00 15.00 H new ATOM 0 HB2 ALA A 31 2.147 0.658 8.702 1.00 15.00 H new ATOM 0 HB3 ALA A 31 2.489 1.560 7.207 1.00 15.00 H new ATOM 414 N SER A 32 0.550 -0.746 5.157 1.00 15.00 N ATOM 415 CA SER A 32 0.060 -0.708 3.794 1.00 15.00 C ATOM 416 C SER A 32 -1.014 0.363 3.640 1.00 15.00 C ATOM 417 O SER A 32 -2.020 0.353 4.350 1.00 15.00 O ATOM 418 CB SER A 32 -0.490 -2.080 3.419 1.00 15.00 C ATOM 419 OG SER A 32 0.540 -3.052 3.378 1.00 15.00 O ATOM 0 H SER A 32 -0.149 -1.020 5.847 1.00 15.00 H new ATOM 0 HA SER A 32 0.881 -0.456 3.123 1.00 15.00 H new ATOM 0 HB2 SER A 32 -1.248 -2.380 4.142 1.00 15.00 H new ATOM 0 HB3 SER A 32 -0.980 -2.025 2.447 1.00 15.00 H new ATOM 0 HG SER A 32 0.159 -3.922 3.137 1.00 15.00 H new ATOM 425 N GLN A 33 -0.800 1.293 2.721 1.00 15.00 N ATOM 426 CA GLN A 33 -1.746 2.376 2.521 1.00 15.00 C ATOM 427 C GLN A 33 -2.308 2.396 1.107 1.00 15.00 C ATOM 428 O GLN A 33 -1.608 2.719 0.150 1.00 15.00 O ATOM 429 CB GLN A 33 -1.111 3.732 2.832 1.00 15.00 C ATOM 430 CG GLN A 33 -0.862 3.961 4.316 1.00 15.00 C ATOM 431 CD GLN A 33 -0.757 5.433 4.672 1.00 15.00 C ATOM 432 OE1 GLN A 33 -1.885 6.042 5.001 1.00 15.00 O flip ATOM 433 NE2 GLN A 33 0.325 6.018 4.657 1.00 15.00 N flip ATOM 0 H GLN A 33 0.014 1.318 2.107 1.00 15.00 H new ATOM 0 HA GLN A 33 -2.568 2.195 3.214 1.00 15.00 H new ATOM 0 HB2 GLN A 33 -0.165 3.812 2.297 1.00 15.00 H new ATOM 0 HB3 GLN A 33 -1.759 4.523 2.454 1.00 15.00 H new ATOM 0 HG2 GLN A 33 -1.671 3.509 4.890 1.00 15.00 H new ATOM 0 HG3 GLN A 33 0.058 3.454 4.608 1.00 15.00 H new ATOM 0 HE21 GLN A 33 1.173 5.515 4.398 1.00 15.00 H new ATOM 0 HE22 GLN A 33 0.374 7.007 4.904 1.00 15.00 H new ATOM 442 N TRP A 34 -3.577 2.031 0.988 1.00 15.00 N ATOM 443 CA TRP A 34 -4.322 2.231 -0.251 1.00 15.00 C ATOM 444 C TRP A 34 -4.553 3.708 -0.433 1.00 15.00 C ATOM 445 O TRP A 34 -4.389 4.269 -1.516 1.00 15.00 O ATOM 446 CB TRP A 34 -5.680 1.556 -0.171 1.00 15.00 C ATOM 447 CG TRP A 34 -5.642 0.072 -0.139 1.00 15.00 C ATOM 448 CD1 TRP A 34 -4.944 -0.705 0.727 1.00 15.00 C ATOM 449 CD2 TRP A 34 -6.373 -0.819 -0.981 1.00 15.00 C ATOM 450 NE1 TRP A 34 -5.188 -2.023 0.468 1.00 15.00 N ATOM 451 CE2 TRP A 34 -6.064 -2.120 -0.569 1.00 15.00 C ATOM 452 CE3 TRP A 34 -7.260 -0.646 -2.043 1.00 15.00 C ATOM 453 CZ2 TRP A 34 -6.606 -3.240 -1.170 1.00 15.00 C ATOM 454 CZ3 TRP A 34 -7.799 -1.764 -2.645 1.00 15.00 C ATOM 455 CH2 TRP A 34 -7.471 -3.052 -2.202 1.00 15.00 C ATOM 0 H TRP A 34 -4.115 1.593 1.736 1.00 15.00 H new ATOM 0 HA TRP A 34 -3.753 1.808 -1.079 1.00 15.00 H new ATOM 0 HB2 TRP A 34 -6.193 1.911 0.723 1.00 15.00 H new ATOM 0 HB3 TRP A 34 -6.277 1.871 -1.027 1.00 15.00 H new ATOM 0 HD1 TRP A 34 -4.292 -0.336 1.505 1.00 15.00 H new ATOM 0 HE1 TRP A 34 -4.779 -2.810 0.972 1.00 15.00 H new ATOM 0 HE3 TRP A 34 -7.520 0.344 -2.387 1.00 15.00 H new ATOM 0 HZ2 TRP A 34 -6.351 -4.233 -0.831 1.00 15.00 H new ATOM 0 HZ3 TRP A 34 -8.485 -1.645 -3.471 1.00 15.00 H new ATOM 0 HH2 TRP A 34 -7.912 -3.909 -2.688 1.00 15.00 H new ATOM 466 N GLU A 35 -4.976 4.313 0.660 1.00 15.00 N ATOM 467 CA GLU A 35 -5.175 5.733 0.717 1.00 15.00 C ATOM 468 C GLU A 35 -3.794 6.400 0.688 1.00 15.00 C ATOM 469 O GLU A 35 -2.838 5.877 1.262 1.00 15.00 O ATOM 470 CB GLU A 35 -5.976 6.075 1.982 1.00 15.00 C ATOM 471 CG GLU A 35 -5.117 6.301 3.218 1.00 15.00 C ATOM 472 CD GLU A 35 -5.717 7.317 4.172 1.00 15.00 C ATOM 473 OE1 GLU A 35 -5.627 8.531 3.888 1.00 15.00 O ATOM 474 OE2 GLU A 35 -6.268 6.911 5.213 1.00 15.00 O1- ATOM 0 H GLU A 35 -5.189 3.826 1.530 1.00 15.00 H new ATOM 0 HA GLU A 35 -5.750 6.102 -0.133 1.00 15.00 H new ATOM 0 HB2 GLU A 35 -6.567 6.972 1.794 1.00 15.00 H new ATOM 0 HB3 GLU A 35 -6.679 5.267 2.184 1.00 15.00 H new ATOM 0 HG2 GLU A 35 -4.983 5.354 3.740 1.00 15.00 H new ATOM 0 HG3 GLU A 35 -4.127 6.638 2.910 1.00 15.00 H new ATOM 481 N ARG A 36 -3.697 7.546 0.035 1.00 15.00 N ATOM 482 CA ARG A 36 -2.402 8.127 -0.316 1.00 15.00 C ATOM 483 C ARG A 36 -1.625 8.645 0.897 1.00 15.00 C ATOM 484 O ARG A 36 -2.103 9.513 1.629 1.00 15.00 O ATOM 485 CB ARG A 36 -2.608 9.267 -1.312 1.00 15.00 C ATOM 486 CG ARG A 36 -2.972 8.807 -2.713 1.00 15.00 C ATOM 487 CD ARG A 36 -3.377 9.982 -3.593 1.00 15.00 C ATOM 488 NE ARG A 36 -2.435 11.098 -3.487 1.00 15.00 N ATOM 489 CZ ARG A 36 -2.343 12.093 -4.369 1.00 15.00 C ATOM 490 NH1 ARG A 36 -3.083 12.088 -5.473 1.00 15.00 N1+ ATOM 491 NH2 ARG A 36 -1.490 13.086 -4.150 1.00 15.00 N ATOM 0 H ARG A 36 -4.500 8.098 -0.266 1.00 15.00 H new ATOM 0 HA ARG A 36 -1.806 7.329 -0.758 1.00 15.00 H new ATOM 0 HB2 ARG A 36 -3.396 9.922 -0.940 1.00 15.00 H new ATOM 0 HB3 ARG A 36 -1.696 9.861 -1.362 1.00 15.00 H new ATOM 0 HG2 ARG A 36 -2.123 8.290 -3.161 1.00 15.00 H new ATOM 0 HG3 ARG A 36 -3.791 8.089 -2.661 1.00 15.00 H new ATOM 0 HD2 ARG A 36 -3.435 9.654 -4.631 1.00 15.00 H new ATOM 0 HD3 ARG A 36 -4.373 10.321 -3.309 1.00 15.00 H new ATOM 0 HE ARG A 36 -1.807 11.115 -2.684 1.00 15.00 H new ATOM 0 HH11 ARG A 36 -3.728 11.318 -5.651 1.00 15.00 H new ATOM 0 HH12 ARG A 36 -3.006 12.854 -6.142 1.00 15.00 H new ATOM 0 HH21 ARG A 36 -0.910 13.084 -3.311 1.00 15.00 H new ATOM 0 HH22 ARG A 36 -1.414 13.851 -4.821 1.00 15.00 H new ATOM 505 N PRO A 37 -0.407 8.106 1.113 1.00 15.00 N ATOM 506 CA PRO A 37 0.541 8.621 2.113 1.00 15.00 C ATOM 507 C PRO A 37 0.946 10.054 1.796 1.00 15.00 C ATOM 508 O PRO A 37 1.295 10.835 2.681 1.00 15.00 O ATOM 509 CB PRO A 37 1.756 7.691 1.981 1.00 15.00 C ATOM 510 CG PRO A 37 1.219 6.462 1.339 1.00 15.00 C ATOM 511 CD PRO A 37 0.135 6.930 0.416 1.00 15.00 C ATOM 0 HA PRO A 37 0.116 8.636 3.117 1.00 15.00 H new ATOM 0 HB2 PRO A 37 2.539 8.146 1.374 1.00 15.00 H new ATOM 0 HB3 PRO A 37 2.194 7.471 2.954 1.00 15.00 H new ATOM 0 HG2 PRO A 37 1.999 5.933 0.791 1.00 15.00 H new ATOM 0 HG3 PRO A 37 0.827 5.770 2.084 1.00 15.00 H new ATOM 0 HD2 PRO A 37 0.526 7.189 -0.568 1.00 15.00 H new ATOM 0 HD3 PRO A 37 -0.626 6.164 0.265 1.00 15.00 H new