USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 205 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 Single : A 1 MET CE :methyl -135:sc=-0.00865 (180deg=-0.761) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 77:sc= 0.348 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HE2:sc= 0.431 K(o=0.43,f=-1.6!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -4.568 -23.017 -4.518 1.00 0.00 N ATOM 2 CA MET A 1 -4.307 -21.545 -4.453 1.00 0.00 C ATOM 3 C MET A 1 -5.302 -20.872 -3.496 1.00 0.00 C ATOM 4 O MET A 1 -6.480 -21.179 -3.509 1.00 0.00 O ATOM 5 CB MET A 1 -4.493 -21.027 -5.884 1.00 0.00 C ATOM 6 CG MET A 1 -3.931 -19.607 -6.000 1.00 0.00 C ATOM 7 SD MET A 1 -4.337 -18.927 -7.627 1.00 0.00 S ATOM 8 CE MET A 1 -6.008 -18.352 -7.233 1.00 0.00 C ATOM 0 H1 MET A 1 -3.889 -23.462 -5.168 1.00 0.00 H new ATOM 0 H2 MET A 1 -4.461 -23.431 -3.570 1.00 0.00 H new ATOM 0 H3 MET A 1 -5.536 -23.183 -4.861 1.00 0.00 H new ATOM 0 HA MET A 1 -3.307 -21.325 -4.078 1.00 0.00 H new ATOM 0 HB2 MET A 1 -3.986 -21.687 -6.588 1.00 0.00 H new ATOM 0 HB3 MET A 1 -5.551 -21.032 -6.147 1.00 0.00 H new ATOM 0 HG2 MET A 1 -4.347 -18.975 -5.216 1.00 0.00 H new ATOM 0 HG3 MET A 1 -2.850 -19.620 -5.859 1.00 0.00 H new ATOM 0 HE1 MET A 1 -6.689 -18.635 -8.035 1.00 0.00 H new ATOM 0 HE2 MET A 1 -6.338 -18.807 -6.299 1.00 0.00 H new ATOM 0 HE3 MET A 1 -6.004 -17.267 -7.127 1.00 0.00 H new ATOM 20 N ASP A 2 -4.830 -19.964 -2.673 1.00 0.00 N ATOM 21 CA ASP A 2 -5.735 -19.261 -1.707 1.00 0.00 C ATOM 22 C ASP A 2 -5.597 -17.732 -1.836 1.00 0.00 C ATOM 23 O ASP A 2 -5.722 -17.007 -0.863 1.00 0.00 O ATOM 24 CB ASP A 2 -5.278 -19.746 -0.327 1.00 0.00 C ATOM 25 CG ASP A 2 -6.500 -20.109 0.520 1.00 0.00 C ATOM 26 OD1 ASP A 2 -7.006 -19.232 1.201 1.00 0.00 O ATOM 27 OD2 ASP A 2 -6.910 -21.257 0.471 1.00 0.00 O ATOM 0 H ASP A 2 -3.852 -19.679 -2.629 1.00 0.00 H new ATOM 0 HA ASP A 2 -6.787 -19.481 -1.890 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -4.626 -20.613 -0.433 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -4.697 -18.968 0.169 1.00 0.00 H new ATOM 32 N ARG A 3 -5.344 -17.241 -3.029 1.00 0.00 N ATOM 33 CA ARG A 3 -5.199 -15.764 -3.232 1.00 0.00 C ATOM 34 C ARG A 3 -6.586 -15.105 -3.261 1.00 0.00 C ATOM 35 O ARG A 3 -7.200 -14.969 -4.306 1.00 0.00 O ATOM 36 CB ARG A 3 -4.472 -15.595 -4.573 1.00 0.00 C ATOM 37 CG ARG A 3 -2.992 -15.964 -4.418 1.00 0.00 C ATOM 38 CD ARG A 3 -2.422 -16.400 -5.772 1.00 0.00 C ATOM 39 NE ARG A 3 -1.391 -17.438 -5.466 1.00 0.00 N ATOM 40 CZ ARG A 3 -0.432 -17.678 -6.321 1.00 0.00 C ATOM 41 NH1 ARG A 3 -0.677 -18.385 -7.394 1.00 0.00 N ATOM 42 NH2 ARG A 3 0.769 -17.207 -6.100 1.00 0.00 N ATOM 0 H ARG A 3 -5.232 -17.803 -3.873 1.00 0.00 H new ATOM 0 HA ARG A 3 -4.639 -15.289 -2.427 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -4.936 -16.228 -5.330 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -4.564 -14.565 -4.919 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -2.433 -15.110 -4.036 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -2.882 -16.768 -3.691 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -3.205 -16.804 -6.414 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -1.981 -15.555 -6.301 1.00 0.00 H new ATOM 0 HE ARG A 3 -1.436 -17.959 -4.590 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -1.615 -18.748 -7.562 1.00 0.00 H new ATOM 0 HH12 ARG A 3 0.070 -18.573 -8.062 1.00 0.00 H new ATOM 0 HH21 ARG A 3 0.954 -16.655 -5.263 1.00 0.00 H new ATOM 0 HH22 ARG A 3 1.520 -17.392 -6.765 1.00 0.00 H new ATOM 56 N GLU A 4 -7.077 -14.702 -2.111 1.00 0.00 N ATOM 57 CA GLU A 4 -8.423 -14.052 -2.033 1.00 0.00 C ATOM 58 C GLU A 4 -8.378 -12.850 -1.075 1.00 0.00 C ATOM 59 O GLU A 4 -8.574 -11.723 -1.491 1.00 0.00 O ATOM 60 CB GLU A 4 -9.358 -15.154 -1.519 1.00 0.00 C ATOM 61 CG GLU A 4 -10.817 -14.714 -1.672 1.00 0.00 C ATOM 62 CD GLU A 4 -11.635 -15.224 -0.483 1.00 0.00 C ATOM 63 OE1 GLU A 4 -11.526 -14.636 0.581 1.00 0.00 O ATOM 64 OE2 GLU A 4 -12.358 -16.191 -0.656 1.00 0.00 O ATOM 0 H GLU A 4 -6.597 -14.797 -1.216 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.761 -13.659 -2.992 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -9.187 -16.076 -2.074 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -9.141 -15.368 -0.472 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -10.876 -13.627 -1.727 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -11.229 -15.103 -2.603 1.00 0.00 H new ATOM 71 N MET A 5 -8.121 -13.081 0.194 1.00 0.00 N ATOM 72 CA MET A 5 -8.058 -11.958 1.186 1.00 0.00 C ATOM 73 C MET A 5 -6.650 -11.841 1.804 1.00 0.00 C ATOM 74 O MET A 5 -6.494 -11.335 2.901 1.00 0.00 O ATOM 75 CB MET A 5 -9.106 -12.316 2.249 1.00 0.00 C ATOM 76 CG MET A 5 -10.453 -11.689 1.882 1.00 0.00 C ATOM 77 SD MET A 5 -10.788 -10.292 2.985 1.00 0.00 S ATOM 78 CE MET A 5 -11.255 -9.089 1.716 1.00 0.00 C ATOM 0 H MET A 5 -7.951 -14.007 0.587 1.00 0.00 H new ATOM 0 HA MET A 5 -8.259 -10.991 0.725 1.00 0.00 H new ATOM 0 HB2 MET A 5 -9.207 -13.399 2.323 1.00 0.00 H new ATOM 0 HB3 MET A 5 -8.782 -11.958 3.227 1.00 0.00 H new ATOM 0 HG2 MET A 5 -10.439 -11.353 0.845 1.00 0.00 H new ATOM 0 HG3 MET A 5 -11.247 -12.431 1.966 1.00 0.00 H new ATOM 0 HE1 MET A 5 -11.505 -8.139 2.189 1.00 0.00 H new ATOM 0 HE2 MET A 5 -10.422 -8.944 1.028 1.00 0.00 H new ATOM 0 HE3 MET A 5 -12.120 -9.459 1.165 1.00 0.00 H new ATOM 88 N ALA A 6 -5.628 -12.296 1.109 1.00 0.00 N ATOM 89 CA ALA A 6 -4.231 -12.209 1.644 1.00 0.00 C ATOM 90 C ALA A 6 -3.534 -10.972 1.062 1.00 0.00 C ATOM 91 O ALA A 6 -2.867 -10.242 1.774 1.00 0.00 O ATOM 92 CB ALA A 6 -3.530 -13.493 1.191 1.00 0.00 C ATOM 0 H ALA A 6 -5.706 -12.727 0.188 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.210 -12.114 2.730 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.501 -13.492 1.551 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.056 -14.357 1.597 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.534 -13.545 0.102 1.00 0.00 H new ATOM 98 N ALA A 7 -3.695 -10.735 -0.222 1.00 0.00 N ATOM 99 CA ALA A 7 -3.059 -9.545 -0.871 1.00 0.00 C ATOM 100 C ALA A 7 -3.797 -8.263 -0.454 1.00 0.00 C ATOM 101 O ALA A 7 -3.184 -7.228 -0.274 1.00 0.00 O ATOM 102 CB ALA A 7 -3.192 -9.776 -2.379 1.00 0.00 C ATOM 0 H ALA A 7 -4.244 -11.321 -0.850 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.016 -9.428 -0.577 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -2.745 -8.939 -2.916 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.679 -10.698 -2.652 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.246 -9.855 -2.643 1.00 0.00 H new ATOM 108 N SER A 8 -5.101 -8.331 -0.295 1.00 0.00 N ATOM 109 CA SER A 8 -5.893 -7.127 0.114 1.00 0.00 C ATOM 110 C SER A 8 -6.174 -7.161 1.627 1.00 0.00 C ATOM 111 O SER A 8 -7.291 -6.951 2.065 1.00 0.00 O ATOM 112 CB SER A 8 -7.193 -7.214 -0.694 1.00 0.00 C ATOM 113 OG SER A 8 -6.891 -7.103 -2.080 1.00 0.00 O ATOM 0 H SER A 8 -5.653 -9.178 -0.433 1.00 0.00 H new ATOM 0 HA SER A 8 -5.363 -6.194 -0.079 1.00 0.00 H new ATOM 0 HB2 SER A 8 -7.697 -8.160 -0.494 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.876 -6.419 -0.394 1.00 0.00 H new ATOM 0 HG SER A 8 -7.719 -7.160 -2.601 1.00 0.00 H new ATOM 119 N ALA A 9 -5.164 -7.425 2.427 1.00 0.00 N ATOM 120 CA ALA A 9 -5.355 -7.478 3.914 1.00 0.00 C ATOM 121 C ALA A 9 -4.865 -6.184 4.585 1.00 0.00 C ATOM 122 O ALA A 9 -5.337 -5.818 5.647 1.00 0.00 O ATOM 123 CB ALA A 9 -4.530 -8.679 4.384 1.00 0.00 C ATOM 0 H ALA A 9 -4.211 -7.607 2.111 1.00 0.00 H new ATOM 0 HA ALA A 9 -6.408 -7.577 4.179 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.621 -8.782 5.465 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.898 -9.584 3.901 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.483 -8.527 4.121 1.00 0.00 H new ATOM 129 N GLY A 10 -3.930 -5.488 3.978 1.00 0.00 N ATOM 130 CA GLY A 10 -3.413 -4.220 4.579 1.00 0.00 C ATOM 131 C GLY A 10 -4.235 -3.013 4.114 1.00 0.00 C ATOM 132 O GLY A 10 -3.699 -1.928 3.992 1.00 0.00 O ATOM 0 H GLY A 10 -3.503 -5.747 3.089 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.446 -4.289 5.666 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.368 -4.081 4.300 1.00 0.00 H new ATOM 136 N GLY A 11 -5.517 -3.182 3.860 1.00 0.00 N ATOM 137 CA GLY A 11 -6.380 -2.046 3.405 1.00 0.00 C ATOM 138 C GLY A 11 -5.766 -1.319 2.198 1.00 0.00 C ATOM 139 O GLY A 11 -5.973 -0.131 2.040 1.00 0.00 O ATOM 0 H GLY A 11 -6.005 -4.073 3.951 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.368 -2.422 3.140 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.517 -1.341 4.225 1.00 0.00 H new ATOM 143 N ALA A 12 -5.011 -2.012 1.362 1.00 0.00 N ATOM 144 CA ALA A 12 -4.355 -1.379 0.163 1.00 0.00 C ATOM 145 C ALA A 12 -3.403 -0.231 0.576 1.00 0.00 C ATOM 146 O ALA A 12 -2.984 0.560 -0.249 1.00 0.00 O ATOM 147 CB ALA A 12 -5.494 -0.863 -0.725 1.00 0.00 C ATOM 0 H ALA A 12 -4.820 -3.009 1.465 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.736 -2.102 -0.369 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -5.077 -0.391 -1.615 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -6.131 -1.697 -1.021 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -6.085 -0.134 -0.171 1.00 0.00 H new ATOM 153 N VAL A 13 -3.055 -0.145 1.842 1.00 0.00 N ATOM 154 CA VAL A 13 -2.134 0.923 2.342 1.00 0.00 C ATOM 155 C VAL A 13 -1.020 0.228 3.132 1.00 0.00 C ATOM 156 O VAL A 13 0.147 0.353 2.811 1.00 0.00 O ATOM 157 CB VAL A 13 -2.994 1.813 3.254 1.00 0.00 C ATOM 158 CG1 VAL A 13 -2.113 2.840 3.976 1.00 0.00 C ATOM 159 CG2 VAL A 13 -4.040 2.561 2.419 1.00 0.00 C ATOM 0 H VAL A 13 -3.381 -0.788 2.564 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.678 1.522 1.554 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.490 1.177 3.987 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.734 3.464 4.619 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.371 2.321 4.582 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.607 3.466 3.241 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.645 3.189 3.072 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.537 3.184 1.680 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.682 1.842 1.911 1.00 0.00 H new ATOM 169 N PHE A 14 -1.395 -0.514 4.152 1.00 0.00 N ATOM 170 CA PHE A 14 -0.407 -1.258 4.994 1.00 0.00 C ATOM 171 C PHE A 14 0.449 -2.171 4.096 1.00 0.00 C ATOM 172 O PHE A 14 1.635 -2.321 4.327 1.00 0.00 O ATOM 173 CB PHE A 14 -1.264 -2.077 5.968 1.00 0.00 C ATOM 174 CG PHE A 14 -0.419 -2.575 7.119 1.00 0.00 C ATOM 175 CD1 PHE A 14 -0.263 -1.789 8.268 1.00 0.00 C ATOM 176 CD2 PHE A 14 0.209 -3.825 7.038 1.00 0.00 C ATOM 177 CE1 PHE A 14 0.517 -2.252 9.334 1.00 0.00 C ATOM 178 CE2 PHE A 14 0.990 -4.288 8.104 1.00 0.00 C ATOM 179 CZ PHE A 14 1.145 -3.501 9.252 1.00 0.00 C ATOM 0 H PHE A 14 -2.366 -0.635 4.439 1.00 0.00 H new ATOM 0 HA PHE A 14 0.283 -0.603 5.526 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.082 -1.464 6.347 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.714 -2.922 5.446 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.745 -0.825 8.331 1.00 0.00 H new ATOM 0 HD2 PHE A 14 0.091 -4.432 6.153 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.635 -1.646 10.220 1.00 0.00 H new ATOM 0 HE2 PHE A 14 1.473 -5.252 8.041 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.749 -3.857 10.074 1.00 0.00 H new ATOM 189 N VAL A 15 -0.143 -2.762 3.075 1.00 0.00 N ATOM 190 CA VAL A 15 0.631 -3.653 2.146 1.00 0.00 C ATOM 191 C VAL A 15 1.751 -2.826 1.484 1.00 0.00 C ATOM 192 O VAL A 15 2.879 -3.272 1.383 1.00 0.00 O ATOM 193 CB VAL A 15 -0.387 -4.166 1.107 1.00 0.00 C ATOM 194 CG1 VAL A 15 0.336 -4.893 -0.033 1.00 0.00 C ATOM 195 CG2 VAL A 15 -1.354 -5.150 1.776 1.00 0.00 C ATOM 0 H VAL A 15 -1.132 -2.663 2.847 1.00 0.00 H new ATOM 0 HA VAL A 15 1.104 -4.492 2.656 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.933 -3.312 0.707 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.395 -5.250 -0.759 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.027 -4.206 -0.522 1.00 0.00 H new ATOM 0 HG13 VAL A 15 0.890 -5.741 0.370 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.072 -5.511 1.040 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.794 -5.993 2.180 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.884 -4.646 2.584 1.00 0.00 H new ATOM 205 N GLY A 16 1.438 -1.621 1.052 1.00 0.00 N ATOM 206 CA GLY A 16 2.463 -0.740 0.412 1.00 0.00 C ATOM 207 C GLY A 16 3.528 -0.367 1.454 1.00 0.00 C ATOM 208 O GLY A 16 4.699 -0.283 1.137 1.00 0.00 O ATOM 0 H GLY A 16 0.506 -1.211 1.119 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.926 -1.253 -0.431 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.991 0.160 0.018 1.00 0.00 H new ATOM 212 N LEU A 17 3.123 -0.151 2.692 1.00 0.00 N ATOM 213 CA LEU A 17 4.096 0.209 3.778 1.00 0.00 C ATOM 214 C LEU A 17 5.076 -0.952 4.011 1.00 0.00 C ATOM 215 O LEU A 17 6.256 -0.729 4.207 1.00 0.00 O ATOM 216 CB LEU A 17 3.254 0.472 5.035 1.00 0.00 C ATOM 217 CG LEU A 17 3.016 1.977 5.203 1.00 0.00 C ATOM 218 CD1 LEU A 17 1.995 2.465 4.172 1.00 0.00 C ATOM 219 CD2 LEU A 17 2.479 2.253 6.611 1.00 0.00 C ATOM 0 H LEU A 17 2.151 -0.210 2.995 1.00 0.00 H new ATOM 0 HA LEU A 17 4.690 1.085 3.515 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.300 -0.049 4.959 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.764 0.076 5.913 1.00 0.00 H new ATOM 0 HG LEU A 17 3.958 2.505 5.054 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.832 3.535 4.299 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.372 2.272 3.167 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.053 1.936 4.314 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.309 3.323 6.732 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.540 1.718 6.754 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.205 1.915 7.350 1.00 0.00 H new ATOM 231 N VAL A 18 4.596 -2.181 3.977 1.00 0.00 N ATOM 232 CA VAL A 18 5.500 -3.365 4.179 1.00 0.00 C ATOM 233 C VAL A 18 6.556 -3.365 3.058 1.00 0.00 C ATOM 234 O VAL A 18 7.723 -3.615 3.294 1.00 0.00 O ATOM 235 CB VAL A 18 4.585 -4.603 4.104 1.00 0.00 C ATOM 236 CG1 VAL A 18 5.418 -5.885 3.981 1.00 0.00 C ATOM 237 CG2 VAL A 18 3.734 -4.689 5.376 1.00 0.00 C ATOM 0 H VAL A 18 3.616 -2.413 3.818 1.00 0.00 H new ATOM 0 HA VAL A 18 6.032 -3.349 5.130 1.00 0.00 H new ATOM 0 HB VAL A 18 3.946 -4.506 3.227 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.753 -6.747 3.929 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.024 -5.840 3.076 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.069 -5.980 4.850 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.087 -5.565 5.322 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.386 -4.772 6.245 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.123 -3.791 5.466 1.00 0.00 H new ATOM 247 N LEU A 19 6.135 -3.064 1.848 1.00 0.00 N ATOM 248 CA LEU A 19 7.076 -3.013 0.684 1.00 0.00 C ATOM 249 C LEU A 19 8.062 -1.850 0.884 1.00 0.00 C ATOM 250 O LEU A 19 9.230 -1.959 0.559 1.00 0.00 O ATOM 251 CB LEU A 19 6.188 -2.762 -0.541 1.00 0.00 C ATOM 252 CG LEU A 19 6.897 -3.236 -1.813 1.00 0.00 C ATOM 253 CD1 LEU A 19 6.315 -4.580 -2.255 1.00 0.00 C ATOM 254 CD2 LEU A 19 6.689 -2.205 -2.927 1.00 0.00 C ATOM 0 H LEU A 19 5.165 -2.849 1.618 1.00 0.00 H new ATOM 0 HA LEU A 19 7.660 -3.927 0.572 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.240 -3.288 -0.426 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.956 -1.700 -0.620 1.00 0.00 H new ATOM 0 HG LEU A 19 7.962 -3.349 -1.611 1.00 0.00 H new ATOM 0 HD11 LEU A 19 6.821 -4.915 -3.160 1.00 0.00 H new ATOM 0 HD12 LEU A 19 6.459 -5.317 -1.465 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.250 -4.467 -2.455 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.193 -2.541 -3.833 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.623 -2.094 -3.125 1.00 0.00 H new ATOM 0 HD23 LEU A 19 7.103 -1.245 -2.617 1.00 0.00 H new ATOM 266 N LEU A 20 7.585 -0.747 1.425 1.00 0.00 N ATOM 267 CA LEU A 20 8.456 0.447 1.675 1.00 0.00 C ATOM 268 C LEU A 20 9.484 0.134 2.777 1.00 0.00 C ATOM 269 O LEU A 20 10.635 0.515 2.676 1.00 0.00 O ATOM 270 CB LEU A 20 7.503 1.565 2.127 1.00 0.00 C ATOM 271 CG LEU A 20 7.727 2.821 1.281 1.00 0.00 C ATOM 272 CD1 LEU A 20 6.475 3.700 1.330 1.00 0.00 C ATOM 273 CD2 LEU A 20 8.921 3.604 1.835 1.00 0.00 C ATOM 0 H LEU A 20 6.612 -0.626 1.707 1.00 0.00 H new ATOM 0 HA LEU A 20 9.018 0.734 0.786 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.469 1.233 2.032 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.670 1.792 3.180 1.00 0.00 H new ATOM 0 HG LEU A 20 7.928 2.532 0.249 1.00 0.00 H new ATOM 0 HD11 LEU A 20 6.635 4.594 0.728 1.00 0.00 H new ATOM 0 HD12 LEU A 20 5.624 3.144 0.936 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.273 3.989 2.362 1.00 0.00 H new ATOM 0 HD21 LEU A 20 9.081 4.498 1.233 1.00 0.00 H new ATOM 0 HD22 LEU A 20 8.720 3.892 2.867 1.00 0.00 H new ATOM 0 HD23 LEU A 20 9.813 2.979 1.800 1.00 0.00 H new ATOM 285 N THR A 21 9.070 -0.556 3.819 1.00 0.00 N ATOM 286 CA THR A 21 10.010 -0.908 4.937 1.00 0.00 C ATOM 287 C THR A 21 11.113 -1.866 4.446 1.00 0.00 C ATOM 288 O THR A 21 12.186 -1.908 5.021 1.00 0.00 O ATOM 289 CB THR A 21 9.141 -1.576 6.019 1.00 0.00 C ATOM 290 OG1 THR A 21 8.199 -0.635 6.522 1.00 0.00 O ATOM 291 CG2 THR A 21 10.012 -2.067 7.180 1.00 0.00 C ATOM 0 H THR A 21 8.115 -0.892 3.943 1.00 0.00 H new ATOM 0 HA THR A 21 10.520 -0.026 5.324 1.00 0.00 H new ATOM 0 HB THR A 21 8.625 -2.425 5.571 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.467 -0.529 5.879 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.381 -2.536 7.935 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.736 -2.793 6.810 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.539 -1.222 7.622 1.00 0.00 H new ATOM 299 N LEU A 22 10.861 -2.627 3.399 1.00 0.00 N ATOM 300 CA LEU A 22 11.890 -3.582 2.868 1.00 0.00 C ATOM 301 C LEU A 22 13.138 -2.820 2.395 1.00 0.00 C ATOM 302 O LEU A 22 14.214 -3.037 2.917 1.00 0.00 O ATOM 303 CB LEU A 22 11.214 -4.314 1.699 1.00 0.00 C ATOM 304 CG LEU A 22 12.086 -5.489 1.234 1.00 0.00 C ATOM 305 CD1 LEU A 22 11.250 -6.770 1.195 1.00 0.00 C ATOM 306 CD2 LEU A 22 12.632 -5.200 -0.170 1.00 0.00 C ATOM 0 H LEU A 22 9.978 -2.625 2.888 1.00 0.00 H new ATOM 0 HA LEU A 22 12.225 -4.283 3.633 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.234 -4.678 2.007 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.052 -3.622 0.872 1.00 0.00 H new ATOM 0 HG LEU A 22 12.914 -5.616 1.931 1.00 0.00 H new ATOM 0 HD11 LEU A 22 11.873 -7.601 0.864 1.00 0.00 H new ATOM 0 HD12 LEU A 22 10.862 -6.981 2.191 1.00 0.00 H new ATOM 0 HD13 LEU A 22 10.419 -6.641 0.501 1.00 0.00 H new ATOM 0 HD21 LEU A 22 13.251 -6.035 -0.499 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.801 -5.069 -0.864 1.00 0.00 H new ATOM 0 HD23 LEU A 22 13.232 -4.291 -0.147 1.00 0.00 H new ATOM 318 N SER A 23 12.988 -1.938 1.422 1.00 0.00 N ATOM 319 CA SER A 23 14.136 -1.133 0.879 1.00 0.00 C ATOM 320 C SER A 23 15.220 -2.040 0.256 1.00 0.00 C ATOM 321 O SER A 23 16.065 -2.563 0.959 1.00 0.00 O ATOM 322 CB SER A 23 14.692 -0.326 2.062 1.00 0.00 C ATOM 323 OG SER A 23 14.897 1.021 1.652 1.00 0.00 O ATOM 0 H SER A 23 12.094 -1.741 0.973 1.00 0.00 H new ATOM 0 HA SER A 23 13.805 -0.474 0.076 1.00 0.00 H new ATOM 0 HB2 SER A 23 13.997 -0.362 2.901 1.00 0.00 H new ATOM 0 HB3 SER A 23 15.630 -0.761 2.406 1.00 0.00 H new ATOM 0 HG SER A 23 15.250 1.542 2.403 1.00 0.00 H new ATOM 329 N PRO A 24 15.166 -2.200 -1.054 1.00 0.00 N ATOM 330 CA PRO A 24 16.160 -3.053 -1.775 1.00 0.00 C ATOM 331 C PRO A 24 17.540 -2.372 -1.833 1.00 0.00 C ATOM 332 O PRO A 24 17.649 -1.194 -2.127 1.00 0.00 O ATOM 333 CB PRO A 24 15.560 -3.205 -3.171 1.00 0.00 C ATOM 334 CG PRO A 24 14.684 -2.009 -3.350 1.00 0.00 C ATOM 335 CD PRO A 24 14.188 -1.616 -1.986 1.00 0.00 C ATOM 0 HA PRO A 24 16.329 -4.011 -1.283 1.00 0.00 H new ATOM 0 HB2 PRO A 24 16.339 -3.241 -3.933 1.00 0.00 H new ATOM 0 HB3 PRO A 24 14.988 -4.129 -3.256 1.00 0.00 H new ATOM 0 HG2 PRO A 24 15.239 -1.190 -3.809 1.00 0.00 H new ATOM 0 HG3 PRO A 24 13.849 -2.239 -4.012 1.00 0.00 H new ATOM 0 HD2 PRO A 24 14.137 -0.532 -1.880 1.00 0.00 H new ATOM 0 HD3 PRO A 24 13.185 -2.002 -1.802 1.00 0.00 H new ATOM 343 N HIS A 25 18.586 -3.113 -1.556 1.00 0.00 N ATOM 344 CA HIS A 25 19.970 -2.529 -1.588 1.00 0.00 C ATOM 345 C HIS A 25 20.519 -2.489 -3.023 1.00 0.00 C ATOM 346 O HIS A 25 21.055 -1.482 -3.444 1.00 0.00 O ATOM 347 CB HIS A 25 20.829 -3.447 -0.709 1.00 0.00 C ATOM 348 CG HIS A 25 21.979 -2.668 -0.126 1.00 0.00 C ATOM 349 ND1 HIS A 25 22.972 -2.103 -0.912 1.00 0.00 N ATOM 350 CD2 HIS A 25 22.306 -2.354 1.171 1.00 0.00 C ATOM 351 CE1 HIS A 25 23.838 -1.486 -0.089 1.00 0.00 C ATOM 352 NE2 HIS A 25 23.480 -1.607 1.191 1.00 0.00 N ATOM 0 H HIS A 25 18.543 -4.101 -1.308 1.00 0.00 H new ATOM 0 HA HIS A 25 19.974 -1.501 -1.225 1.00 0.00 H new ATOM 0 HB2 HIS A 25 20.222 -3.871 0.091 1.00 0.00 H new ATOM 0 HB3 HIS A 25 21.206 -4.282 -1.299 1.00 0.00 H new ATOM 0 HD1 HIS A 25 23.034 -2.147 -1.929 1.00 0.00 H new ATOM 0 HD2 HIS A 25 21.738 -2.643 2.043 1.00 0.00 H new ATOM 0 HE1 HIS A 25 24.718 -0.956 -0.424 1.00 0.00 H new ATOM 360 N TYR A 26 20.388 -3.575 -3.761 1.00 0.00 N ATOM 361 CA TYR A 26 20.895 -3.640 -5.173 1.00 0.00 C ATOM 362 C TYR A 26 22.399 -3.309 -5.231 1.00 0.00 C ATOM 363 O TYR A 26 22.845 -2.553 -6.078 1.00 0.00 O ATOM 364 CB TYR A 26 20.051 -2.630 -5.966 1.00 0.00 C ATOM 365 CG TYR A 26 19.793 -3.162 -7.358 1.00 0.00 C ATOM 366 CD1 TYR A 26 18.693 -3.995 -7.597 1.00 0.00 C ATOM 367 CD2 TYR A 26 20.652 -2.821 -8.409 1.00 0.00 C ATOM 368 CE1 TYR A 26 18.453 -4.487 -8.886 1.00 0.00 C ATOM 369 CE2 TYR A 26 20.413 -3.312 -9.697 1.00 0.00 C ATOM 370 CZ TYR A 26 19.314 -4.145 -9.935 1.00 0.00 C ATOM 371 OH TYR A 26 19.079 -4.630 -11.204 1.00 0.00 O ATOM 0 H TYR A 26 19.942 -4.433 -3.435 1.00 0.00 H new ATOM 0 HA TYR A 26 20.798 -4.640 -5.595 1.00 0.00 H new ATOM 0 HB2 TYR A 26 19.106 -2.450 -5.454 1.00 0.00 H new ATOM 0 HB3 TYR A 26 20.570 -1.673 -6.022 1.00 0.00 H new ATOM 0 HD1 TYR A 26 18.029 -4.258 -6.787 1.00 0.00 H new ATOM 0 HD2 TYR A 26 21.500 -2.178 -8.226 1.00 0.00 H new ATOM 0 HE1 TYR A 26 17.605 -5.129 -9.070 1.00 0.00 H new ATOM 0 HE2 TYR A 26 21.076 -3.048 -10.507 1.00 0.00 H new ATOM 0 HH TYR A 26 19.769 -4.297 -11.815 1.00 0.00 H new ATOM 381 N LYS A 27 23.171 -3.881 -4.327 1.00 0.00 N ATOM 382 CA LYS A 27 24.657 -3.649 -4.270 1.00 0.00 C ATOM 383 C LYS A 27 24.989 -2.149 -4.100 1.00 0.00 C ATOM 384 O LYS A 27 25.993 -1.704 -4.636 1.00 0.00 O ATOM 385 CB LYS A 27 25.221 -4.221 -5.585 1.00 0.00 C ATOM 386 CG LYS A 27 25.020 -5.742 -5.638 1.00 0.00 C ATOM 387 CD LYS A 27 23.834 -6.079 -6.551 1.00 0.00 C ATOM 388 CE LYS A 27 24.053 -7.444 -7.217 1.00 0.00 C ATOM 389 NZ LYS A 27 23.420 -8.448 -6.310 1.00 0.00 N ATOM 390 OXT LYS A 27 24.236 -1.465 -3.425 1.00 0.00 O ATOM 0 H LYS A 27 22.822 -4.515 -3.608 1.00 0.00 H new ATOM 0 HA LYS A 27 25.106 -4.141 -3.407 1.00 0.00 H new ATOM 0 HB2 LYS A 27 24.725 -3.753 -6.435 1.00 0.00 H new ATOM 0 HB3 LYS A 27 26.282 -3.985 -5.666 1.00 0.00 H new ATOM 0 HG2 LYS A 27 25.924 -6.225 -6.009 1.00 0.00 H new ATOM 0 HG3 LYS A 27 24.840 -6.129 -4.635 1.00 0.00 H new ATOM 0 HD2 LYS A 27 22.911 -6.092 -5.971 1.00 0.00 H new ATOM 0 HD3 LYS A 27 23.721 -5.308 -7.313 1.00 0.00 H new ATOM 0 HE2 LYS A 27 23.600 -7.472 -8.208 1.00 0.00 H new ATOM 0 HE3 LYS A 27 25.116 -7.650 -7.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 23.537 -9.400 -6.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 23.875 -8.408 -5.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 22.407 -8.236 -6.211 1.00 0.00 H new TER 404 LYS A 27