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 152:sc= -0.839 (180deg=-3.1!) 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 180:sc= 0 USER MOD Single : A 23 SER OG : rot 80:sc= 0.0313 USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=-0.024) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 162:sc= -0.0201 (180deg=-0.0725) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 2.031 -9.686 1.838 1.00 0.00 N ATOM 2 CA MET A 1 0.671 -9.997 2.379 1.00 0.00 C ATOM 3 C MET A 1 -0.190 -10.653 1.292 1.00 0.00 C ATOM 4 O MET A 1 -0.242 -10.187 0.168 1.00 0.00 O ATOM 5 CB MET A 1 0.069 -8.652 2.807 1.00 0.00 C ATOM 6 CG MET A 1 0.136 -8.515 4.330 1.00 0.00 C ATOM 7 SD MET A 1 -0.770 -7.034 4.845 1.00 0.00 S ATOM 8 CE MET A 1 0.626 -5.882 4.825 1.00 0.00 C ATOM 0 H1 MET A 1 2.607 -9.242 2.581 1.00 0.00 H new ATOM 0 H2 MET A 1 2.489 -10.565 1.524 1.00 0.00 H new ATOM 0 H3 MET A 1 1.943 -9.034 1.032 1.00 0.00 H new ATOM 0 HA MET A 1 0.718 -10.693 3.217 1.00 0.00 H new ATOM 0 HB2 MET A 1 0.612 -7.833 2.335 1.00 0.00 H new ATOM 0 HB3 MET A 1 -0.966 -8.583 2.472 1.00 0.00 H new ATOM 0 HG2 MET A 1 -0.291 -9.399 4.804 1.00 0.00 H new ATOM 0 HG3 MET A 1 1.175 -8.450 4.654 1.00 0.00 H new ATOM 0 HE1 MET A 1 0.263 -4.875 4.621 1.00 0.00 H new ATOM 0 HE2 MET A 1 1.125 -5.899 5.794 1.00 0.00 H new ATOM 0 HE3 MET A 1 1.331 -6.178 4.048 1.00 0.00 H new ATOM 20 N ASP A 2 -0.863 -11.728 1.626 1.00 0.00 N ATOM 21 CA ASP A 2 -1.729 -12.431 0.626 1.00 0.00 C ATOM 22 C ASP A 2 -3.024 -11.640 0.387 1.00 0.00 C ATOM 23 O ASP A 2 -3.328 -10.702 1.107 1.00 0.00 O ATOM 24 CB ASP A 2 -2.027 -13.808 1.233 1.00 0.00 C ATOM 25 CG ASP A 2 -0.774 -14.689 1.164 1.00 0.00 C ATOM 26 OD1 ASP A 2 0.012 -14.641 2.097 1.00 0.00 O ATOM 27 OD2 ASP A 2 -0.625 -15.393 0.180 1.00 0.00 O ATOM 0 H ASP A 2 -0.850 -12.151 2.554 1.00 0.00 H new ATOM 0 HA ASP A 2 -1.239 -12.523 -0.343 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -2.348 -13.697 2.269 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -2.847 -14.283 0.694 1.00 0.00 H new ATOM 32 N ARG A 3 -3.784 -12.012 -0.617 1.00 0.00 N ATOM 33 CA ARG A 3 -5.061 -11.288 -0.916 1.00 0.00 C ATOM 34 C ARG A 3 -6.233 -11.946 -0.167 1.00 0.00 C ATOM 35 O ARG A 3 -6.517 -11.567 0.954 1.00 0.00 O ATOM 36 CB ARG A 3 -5.225 -11.360 -2.444 1.00 0.00 C ATOM 37 CG ARG A 3 -4.133 -10.531 -3.132 1.00 0.00 C ATOM 38 CD ARG A 3 -4.672 -9.139 -3.482 1.00 0.00 C ATOM 39 NE ARG A 3 -5.330 -9.291 -4.814 1.00 0.00 N ATOM 40 CZ ARG A 3 -5.033 -8.469 -5.786 1.00 0.00 C ATOM 41 NH1 ARG A 3 -5.645 -7.315 -5.867 1.00 0.00 N ATOM 42 NH2 ARG A 3 -4.128 -8.804 -6.668 1.00 0.00 N ATOM 0 H ARG A 3 -3.574 -12.789 -1.244 1.00 0.00 H new ATOM 0 HA ARG A 3 -5.044 -10.250 -0.583 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -5.168 -12.397 -2.775 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -6.209 -10.988 -2.730 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -3.267 -10.440 -2.476 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -3.796 -11.037 -4.037 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -5.382 -8.792 -2.731 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -3.867 -8.405 -3.523 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.011 -10.036 -4.965 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -6.349 -7.061 -5.174 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -5.418 -6.669 -6.623 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -3.655 -9.705 -6.597 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -3.895 -8.164 -7.427 1.00 0.00 H new ATOM 56 N GLU A 4 -6.908 -12.919 -0.763 1.00 0.00 N ATOM 57 CA GLU A 4 -8.066 -13.617 -0.098 1.00 0.00 C ATOM 58 C GLU A 4 -9.081 -12.621 0.504 1.00 0.00 C ATOM 59 O GLU A 4 -9.700 -12.902 1.516 1.00 0.00 O ATOM 60 CB GLU A 4 -7.423 -14.482 0.991 1.00 0.00 C ATOM 61 CG GLU A 4 -8.260 -15.745 1.217 1.00 0.00 C ATOM 62 CD GLU A 4 -8.085 -16.224 2.659 1.00 0.00 C ATOM 63 OE1 GLU A 4 -8.765 -15.697 3.523 1.00 0.00 O ATOM 64 OE2 GLU A 4 -7.275 -17.109 2.874 1.00 0.00 O ATOM 0 H GLU A 4 -6.697 -13.262 -1.700 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.641 -14.206 -0.812 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.409 -14.755 0.699 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.346 -13.916 1.919 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -9.311 -15.538 1.017 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.952 -16.527 0.523 1.00 0.00 H new ATOM 71 N MET A 5 -9.247 -11.465 -0.112 1.00 0.00 N ATOM 72 CA MET A 5 -10.207 -10.421 0.395 1.00 0.00 C ATOM 73 C MET A 5 -9.890 -10.030 1.854 1.00 0.00 C ATOM 74 O MET A 5 -10.773 -9.651 2.604 1.00 0.00 O ATOM 75 CB MET A 5 -11.606 -11.045 0.270 1.00 0.00 C ATOM 76 CG MET A 5 -12.571 -10.048 -0.380 1.00 0.00 C ATOM 77 SD MET A 5 -13.683 -9.369 0.879 1.00 0.00 S ATOM 78 CE MET A 5 -14.509 -8.151 -0.174 1.00 0.00 C ATOM 0 H MET A 5 -8.748 -11.198 -0.960 1.00 0.00 H new ATOM 0 HA MET A 5 -10.133 -9.498 -0.180 1.00 0.00 H new ATOM 0 HB2 MET A 5 -11.555 -11.955 -0.327 1.00 0.00 H new ATOM 0 HB3 MET A 5 -11.975 -11.330 1.255 1.00 0.00 H new ATOM 0 HG2 MET A 5 -12.012 -9.244 -0.857 1.00 0.00 H new ATOM 0 HG3 MET A 5 -13.148 -10.542 -1.161 1.00 0.00 H new ATOM 0 HE1 MET A 5 -15.250 -7.607 0.411 1.00 0.00 H new ATOM 0 HE2 MET A 5 -13.772 -7.451 -0.567 1.00 0.00 H new ATOM 0 HE3 MET A 5 -15.003 -8.661 -1.001 1.00 0.00 H new ATOM 88 N ALA A 6 -8.639 -10.115 2.256 1.00 0.00 N ATOM 89 CA ALA A 6 -8.252 -9.751 3.655 1.00 0.00 C ATOM 90 C ALA A 6 -7.741 -8.303 3.696 1.00 0.00 C ATOM 91 O ALA A 6 -8.271 -7.475 4.416 1.00 0.00 O ATOM 92 CB ALA A 6 -7.145 -10.739 4.043 1.00 0.00 C ATOM 0 H ALA A 6 -7.866 -10.424 1.667 1.00 0.00 H new ATOM 0 HA ALA A 6 -9.092 -9.809 4.347 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -6.812 -10.531 5.060 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.530 -11.757 3.989 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -6.305 -10.632 3.357 1.00 0.00 H new ATOM 98 N ALA A 7 -6.722 -7.995 2.926 1.00 0.00 N ATOM 99 CA ALA A 7 -6.173 -6.604 2.907 1.00 0.00 C ATOM 100 C ALA A 7 -6.656 -5.880 1.644 1.00 0.00 C ATOM 101 O ALA A 7 -6.001 -5.893 0.617 1.00 0.00 O ATOM 102 CB ALA A 7 -4.652 -6.763 2.913 1.00 0.00 C ATOM 0 H ALA A 7 -6.246 -8.652 2.308 1.00 0.00 H new ATOM 0 HA ALA A 7 -6.503 -6.010 3.759 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.183 -5.779 2.900 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.346 -7.299 3.811 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.341 -7.325 2.032 1.00 0.00 H new ATOM 108 N SER A 8 -7.805 -5.259 1.727 1.00 0.00 N ATOM 109 CA SER A 8 -8.377 -4.525 0.553 1.00 0.00 C ATOM 110 C SER A 8 -8.631 -3.060 0.929 1.00 0.00 C ATOM 111 O SER A 8 -9.317 -2.785 1.897 1.00 0.00 O ATOM 112 CB SER A 8 -9.693 -5.241 0.232 1.00 0.00 C ATOM 113 OG SER A 8 -9.436 -6.617 -0.037 1.00 0.00 O ATOM 0 H SER A 8 -8.380 -5.228 2.569 1.00 0.00 H new ATOM 0 HA SER A 8 -7.704 -4.523 -0.305 1.00 0.00 H new ATOM 0 HB2 SER A 8 -10.384 -5.147 1.070 1.00 0.00 H new ATOM 0 HB3 SER A 8 -10.171 -4.775 -0.629 1.00 0.00 H new ATOM 0 HG SER A 8 -10.279 -7.074 -0.240 1.00 0.00 H new ATOM 119 N ALA A 9 -8.071 -2.135 0.170 1.00 0.00 N ATOM 120 CA ALA A 9 -8.230 -0.660 0.430 1.00 0.00 C ATOM 121 C ALA A 9 -7.564 -0.274 1.762 1.00 0.00 C ATOM 122 O ALA A 9 -6.509 0.331 1.762 1.00 0.00 O ATOM 123 CB ALA A 9 -9.738 -0.360 0.425 1.00 0.00 C ATOM 0 H ALA A 9 -7.494 -2.351 -0.643 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.737 -0.065 -0.339 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -9.898 0.702 0.610 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -10.159 -0.627 -0.544 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -10.227 -0.942 1.206 1.00 0.00 H new ATOM 129 N GLY A 10 -8.150 -0.631 2.886 1.00 0.00 N ATOM 130 CA GLY A 10 -7.539 -0.297 4.210 1.00 0.00 C ATOM 131 C GLY A 10 -6.283 -1.155 4.378 1.00 0.00 C ATOM 132 O GLY A 10 -5.216 -0.655 4.682 1.00 0.00 O ATOM 0 H GLY A 10 -9.031 -1.143 2.939 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -7.287 0.762 4.257 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.246 -0.493 5.017 1.00 0.00 H new ATOM 136 N GLY A 11 -6.414 -2.446 4.166 1.00 0.00 N ATOM 137 CA GLY A 11 -5.246 -3.369 4.288 1.00 0.00 C ATOM 138 C GLY A 11 -4.236 -3.060 3.174 1.00 0.00 C ATOM 139 O GLY A 11 -3.042 -3.153 3.387 1.00 0.00 O ATOM 0 H GLY A 11 -7.291 -2.900 3.911 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.775 -3.251 5.264 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.578 -4.405 4.217 1.00 0.00 H new ATOM 143 N ALA A 12 -4.708 -2.688 2.000 1.00 0.00 N ATOM 144 CA ALA A 12 -3.784 -2.359 0.862 1.00 0.00 C ATOM 145 C ALA A 12 -2.816 -1.233 1.264 1.00 0.00 C ATOM 146 O ALA A 12 -1.655 -1.257 0.900 1.00 0.00 O ATOM 147 CB ALA A 12 -4.689 -1.911 -0.290 1.00 0.00 C ATOM 0 H ALA A 12 -5.701 -2.598 1.783 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.171 -3.215 0.578 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.077 -1.655 -1.155 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.370 -2.720 -0.554 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.265 -1.038 0.018 1.00 0.00 H new ATOM 153 N VAL A 13 -3.286 -0.257 2.018 1.00 0.00 N ATOM 154 CA VAL A 13 -2.396 0.869 2.462 1.00 0.00 C ATOM 155 C VAL A 13 -1.226 0.294 3.279 1.00 0.00 C ATOM 156 O VAL A 13 -0.100 0.743 3.160 1.00 0.00 O ATOM 157 CB VAL A 13 -3.277 1.797 3.318 1.00 0.00 C ATOM 158 CG1 VAL A 13 -2.433 2.920 3.931 1.00 0.00 C ATOM 159 CG2 VAL A 13 -4.370 2.428 2.447 1.00 0.00 C ATOM 0 H VAL A 13 -4.250 -0.194 2.344 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.968 1.420 1.624 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.727 1.203 4.113 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -3.071 3.567 4.533 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.656 2.488 4.561 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.972 3.504 3.135 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.990 3.083 3.059 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.909 3.007 1.647 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.990 1.642 2.015 1.00 0.00 H new ATOM 169 N PHE A 14 -1.490 -0.706 4.097 1.00 0.00 N ATOM 170 CA PHE A 14 -0.400 -1.326 4.914 1.00 0.00 C ATOM 171 C PHE A 14 0.488 -2.213 4.025 1.00 0.00 C ATOM 172 O PHE A 14 1.673 -2.324 4.273 1.00 0.00 O ATOM 173 CB PHE A 14 -1.090 -2.154 6.004 1.00 0.00 C ATOM 174 CG PHE A 14 -0.211 -2.180 7.234 1.00 0.00 C ATOM 175 CD1 PHE A 14 -0.332 -1.178 8.204 1.00 0.00 C ATOM 176 CD2 PHE A 14 0.728 -3.206 7.402 1.00 0.00 C ATOM 177 CE1 PHE A 14 0.485 -1.201 9.340 1.00 0.00 C ATOM 178 CE2 PHE A 14 1.544 -3.229 8.539 1.00 0.00 C ATOM 179 CZ PHE A 14 1.423 -2.226 9.507 1.00 0.00 C ATOM 0 H PHE A 14 -2.414 -1.116 4.230 1.00 0.00 H new ATOM 0 HA PHE A 14 0.247 -0.570 5.358 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.062 -1.723 6.245 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.270 -3.169 5.649 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -1.056 -0.387 8.076 1.00 0.00 H new ATOM 0 HD2 PHE A 14 0.822 -3.979 6.654 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.392 -0.428 10.088 1.00 0.00 H new ATOM 0 HE2 PHE A 14 2.267 -4.021 8.669 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.054 -2.243 10.383 1.00 0.00 H new ATOM 189 N VAL A 15 -0.063 -2.834 2.998 1.00 0.00 N ATOM 190 CA VAL A 15 0.768 -3.703 2.094 1.00 0.00 C ATOM 191 C VAL A 15 1.865 -2.840 1.444 1.00 0.00 C ATOM 192 O VAL A 15 3.016 -3.237 1.386 1.00 0.00 O ATOM 193 CB VAL A 15 -0.197 -4.277 1.040 1.00 0.00 C ATOM 194 CG1 VAL A 15 0.583 -5.031 -0.045 1.00 0.00 C ATOM 195 CG2 VAL A 15 -1.172 -5.250 1.710 1.00 0.00 C ATOM 0 H VAL A 15 -1.050 -2.775 2.749 1.00 0.00 H new ATOM 0 HA VAL A 15 1.262 -4.514 2.630 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.743 -3.451 0.585 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.113 -5.431 -0.782 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.278 -4.348 -0.534 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.139 -5.850 0.410 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.854 -5.655 0.962 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.614 -6.065 2.171 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.743 -4.724 2.475 1.00 0.00 H new ATOM 205 N GLY A 16 1.512 -1.662 0.973 1.00 0.00 N ATOM 206 CA GLY A 16 2.516 -0.751 0.339 1.00 0.00 C ATOM 207 C GLY A 16 3.524 -0.300 1.405 1.00 0.00 C ATOM 208 O GLY A 16 4.707 -0.199 1.135 1.00 0.00 O ATOM 0 H GLY A 16 0.561 -1.293 1.003 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.031 -1.265 -0.473 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.017 0.114 -0.097 1.00 0.00 H new ATOM 212 N LEU A 17 3.057 -0.042 2.613 1.00 0.00 N ATOM 213 CA LEU A 17 3.967 0.392 3.726 1.00 0.00 C ATOM 214 C LEU A 17 5.013 -0.705 3.983 1.00 0.00 C ATOM 215 O LEU A 17 6.190 -0.419 4.109 1.00 0.00 O ATOM 216 CB LEU A 17 3.049 0.586 4.943 1.00 0.00 C ATOM 217 CG LEU A 17 3.855 1.074 6.155 1.00 0.00 C ATOM 218 CD1 LEU A 17 3.378 2.466 6.575 1.00 0.00 C ATOM 219 CD2 LEU A 17 3.657 0.099 7.322 1.00 0.00 C ATOM 0 H LEU A 17 2.074 -0.116 2.874 1.00 0.00 H new ATOM 0 HA LEU A 17 4.513 1.307 3.498 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.268 1.308 4.705 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.552 -0.354 5.184 1.00 0.00 H new ATOM 0 HG LEU A 17 4.910 1.122 5.886 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.955 2.804 7.435 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.517 3.163 5.748 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.322 2.424 6.841 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.228 0.443 8.184 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.600 0.053 7.582 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.002 -0.893 7.030 1.00 0.00 H new ATOM 231 N VAL A 18 4.590 -1.953 4.047 1.00 0.00 N ATOM 232 CA VAL A 18 5.559 -3.078 4.279 1.00 0.00 C ATOM 233 C VAL A 18 6.525 -3.153 3.085 1.00 0.00 C ATOM 234 O VAL A 18 7.707 -3.390 3.254 1.00 0.00 O ATOM 235 CB VAL A 18 4.707 -4.354 4.396 1.00 0.00 C ATOM 236 CG1 VAL A 18 5.606 -5.598 4.372 1.00 0.00 C ATOM 237 CG2 VAL A 18 3.926 -4.331 5.714 1.00 0.00 C ATOM 0 H VAL A 18 3.616 -2.239 3.948 1.00 0.00 H new ATOM 0 HA VAL A 18 6.159 -2.942 5.179 1.00 0.00 H new ATOM 0 HB VAL A 18 4.017 -4.391 3.553 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.990 -6.494 4.456 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.163 -5.627 3.435 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.304 -5.558 5.208 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.323 -5.235 5.795 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.624 -4.284 6.550 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.275 -3.457 5.736 1.00 0.00 H new ATOM 247 N LEU A 19 6.028 -2.937 1.887 1.00 0.00 N ATOM 248 CA LEU A 19 6.902 -2.972 0.669 1.00 0.00 C ATOM 249 C LEU A 19 7.984 -1.877 0.766 1.00 0.00 C ATOM 250 O LEU A 19 9.054 -2.004 0.200 1.00 0.00 O ATOM 251 CB LEU A 19 5.963 -2.701 -0.511 1.00 0.00 C ATOM 252 CG LEU A 19 6.657 -3.066 -1.826 1.00 0.00 C ATOM 253 CD1 LEU A 19 6.662 -4.586 -2.001 1.00 0.00 C ATOM 254 CD2 LEU A 19 5.902 -2.422 -2.992 1.00 0.00 C ATOM 0 H LEU A 19 5.045 -2.736 1.701 1.00 0.00 H new ATOM 0 HA LEU A 19 7.420 -3.925 0.559 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.048 -3.283 -0.399 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.673 -1.650 -0.522 1.00 0.00 H new ATOM 0 HG LEU A 19 7.684 -2.702 -1.807 1.00 0.00 H new ATOM 0 HD11 LEU A 19 7.157 -4.843 -2.938 1.00 0.00 H new ATOM 0 HD12 LEU A 19 7.197 -5.046 -1.170 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.636 -4.953 -2.020 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.393 -2.680 -3.930 1.00 0.00 H new ATOM 0 HD22 LEU A 19 4.875 -2.788 -3.007 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.899 -1.339 -2.870 1.00 0.00 H new ATOM 266 N LEU A 20 7.700 -0.813 1.485 1.00 0.00 N ATOM 267 CA LEU A 20 8.681 0.304 1.648 1.00 0.00 C ATOM 268 C LEU A 20 9.691 -0.033 2.759 1.00 0.00 C ATOM 269 O LEU A 20 10.865 0.268 2.634 1.00 0.00 O ATOM 270 CB LEU A 20 7.829 1.523 2.026 1.00 0.00 C ATOM 271 CG LEU A 20 8.556 2.811 1.628 1.00 0.00 C ATOM 272 CD1 LEU A 20 8.044 3.286 0.266 1.00 0.00 C ATOM 273 CD2 LEU A 20 8.287 3.896 2.674 1.00 0.00 C ATOM 0 H LEU A 20 6.815 -0.673 1.972 1.00 0.00 H new ATOM 0 HA LEU A 20 9.264 0.484 0.745 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.862 1.471 1.525 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.633 1.522 3.098 1.00 0.00 H new ATOM 0 HG LEU A 20 9.627 2.617 1.570 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.561 4.203 -0.018 1.00 0.00 H new ATOM 0 HD12 LEU A 20 8.233 2.516 -0.482 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.973 3.478 0.327 1.00 0.00 H new ATOM 0 HD21 LEU A 20 8.805 4.812 2.390 1.00 0.00 H new ATOM 0 HD22 LEU A 20 7.216 4.088 2.732 1.00 0.00 H new ATOM 0 HD23 LEU A 20 8.649 3.562 3.646 1.00 0.00 H new ATOM 285 N THR A 21 9.246 -0.650 3.835 1.00 0.00 N ATOM 286 CA THR A 21 10.181 -1.006 4.957 1.00 0.00 C ATOM 287 C THR A 21 11.108 -2.181 4.583 1.00 0.00 C ATOM 288 O THR A 21 12.098 -2.409 5.254 1.00 0.00 O ATOM 289 CB THR A 21 9.286 -1.347 6.167 1.00 0.00 C ATOM 290 OG1 THR A 21 9.965 -0.992 7.367 1.00 0.00 O ATOM 291 CG2 THR A 21 8.932 -2.841 6.215 1.00 0.00 C ATOM 0 H THR A 21 8.274 -0.922 3.984 1.00 0.00 H new ATOM 0 HA THR A 21 10.850 -0.176 5.185 1.00 0.00 H new ATOM 0 HB THR A 21 8.359 -0.783 6.066 1.00 0.00 H new ATOM 0 HG1 THR A 21 9.399 -1.205 8.138 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.301 -3.038 7.082 1.00 0.00 H new ATOM 0 HG22 THR A 21 8.397 -3.118 5.306 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.846 -3.429 6.291 1.00 0.00 H new ATOM 299 N LEU A 22 10.800 -2.922 3.538 1.00 0.00 N ATOM 300 CA LEU A 22 11.664 -4.079 3.134 1.00 0.00 C ATOM 301 C LEU A 22 13.097 -3.614 2.833 1.00 0.00 C ATOM 302 O LEU A 22 14.039 -4.127 3.411 1.00 0.00 O ATOM 303 CB LEU A 22 11.013 -4.663 1.875 1.00 0.00 C ATOM 304 CG LEU A 22 9.916 -5.658 2.266 1.00 0.00 C ATOM 305 CD1 LEU A 22 8.949 -5.839 1.094 1.00 0.00 C ATOM 306 CD2 LEU A 22 10.550 -7.008 2.615 1.00 0.00 C ATOM 0 H LEU A 22 9.983 -2.772 2.947 1.00 0.00 H new ATOM 0 HA LEU A 22 11.737 -4.818 3.932 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.590 -3.862 1.269 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.766 -5.161 1.264 1.00 0.00 H new ATOM 0 HG LEU A 22 9.373 -5.276 3.131 1.00 0.00 H new ATOM 0 HD11 LEU A 22 8.168 -6.547 1.372 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.496 -4.879 0.844 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.493 -6.220 0.229 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.769 -7.716 2.893 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.094 -7.389 1.751 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.239 -6.881 3.450 1.00 0.00 H new ATOM 318 N SER A 23 13.252 -2.656 1.938 1.00 0.00 N ATOM 319 CA SER A 23 14.603 -2.119 1.557 1.00 0.00 C ATOM 320 C SER A 23 15.471 -3.228 0.931 1.00 0.00 C ATOM 321 O SER A 23 16.176 -3.928 1.636 1.00 0.00 O ATOM 322 CB SER A 23 15.248 -1.565 2.840 1.00 0.00 C ATOM 323 OG SER A 23 14.325 -0.729 3.537 1.00 0.00 O ATOM 0 H SER A 23 12.476 -2.215 1.445 1.00 0.00 H new ATOM 0 HA SER A 23 14.511 -1.331 0.809 1.00 0.00 H new ATOM 0 HB2 SER A 23 15.561 -2.388 3.483 1.00 0.00 H new ATOM 0 HB3 SER A 23 16.145 -0.998 2.589 1.00 0.00 H new ATOM 0 HG SER A 23 13.696 -1.286 4.041 1.00 0.00 H new ATOM 329 N PRO A 24 15.399 -3.354 -0.380 1.00 0.00 N ATOM 330 CA PRO A 24 16.197 -4.391 -1.101 1.00 0.00 C ATOM 331 C PRO A 24 17.699 -4.061 -1.082 1.00 0.00 C ATOM 332 O PRO A 24 18.531 -4.948 -1.118 1.00 0.00 O ATOM 333 CB PRO A 24 15.633 -4.361 -2.521 1.00 0.00 C ATOM 334 CG PRO A 24 15.060 -2.991 -2.677 1.00 0.00 C ATOM 335 CD PRO A 24 14.582 -2.562 -1.316 1.00 0.00 C ATOM 0 HA PRO A 24 16.119 -5.376 -0.640 1.00 0.00 H new ATOM 0 HB2 PRO A 24 16.412 -4.550 -3.260 1.00 0.00 H new ATOM 0 HB3 PRO A 24 14.870 -5.127 -2.659 1.00 0.00 H new ATOM 0 HG2 PRO A 24 15.811 -2.299 -3.059 1.00 0.00 H new ATOM 0 HG3 PRO A 24 14.237 -2.995 -3.392 1.00 0.00 H new ATOM 0 HD2 PRO A 24 14.725 -1.492 -1.163 1.00 0.00 H new ATOM 0 HD3 PRO A 24 13.519 -2.764 -1.185 1.00 0.00 H new ATOM 343 N HIS A 25 18.038 -2.797 -1.022 1.00 0.00 N ATOM 344 CA HIS A 25 19.473 -2.379 -0.995 1.00 0.00 C ATOM 345 C HIS A 25 19.700 -1.401 0.167 1.00 0.00 C ATOM 346 O HIS A 25 20.408 -1.713 1.105 1.00 0.00 O ATOM 347 CB HIS A 25 19.735 -1.708 -2.351 1.00 0.00 C ATOM 348 CG HIS A 25 19.816 -2.755 -3.431 1.00 0.00 C ATOM 349 ND1 HIS A 25 18.707 -3.145 -4.165 1.00 0.00 N ATOM 350 CD2 HIS A 25 20.864 -3.501 -3.909 1.00 0.00 C ATOM 351 CE1 HIS A 25 19.110 -4.086 -5.037 1.00 0.00 C ATOM 352 NE2 HIS A 25 20.415 -4.342 -4.923 1.00 0.00 N ATOM 0 H HIS A 25 17.371 -2.026 -0.990 1.00 0.00 H new ATOM 0 HA HIS A 25 20.151 -3.219 -0.842 1.00 0.00 H new ATOM 0 HB2 HIS A 25 18.937 -1.000 -2.577 1.00 0.00 H new ATOM 0 HB3 HIS A 25 20.664 -1.140 -2.312 1.00 0.00 H new ATOM 0 HD2 HIS A 25 21.882 -3.444 -3.553 1.00 0.00 H new ATOM 0 HE1 HIS A 25 18.457 -4.575 -5.744 1.00 0.00 H new ATOM 0 HE2 HIS A 25 20.965 -5.010 -5.463 1.00 0.00 H new ATOM 360 N TYR A 26 19.105 -0.229 0.111 1.00 0.00 N ATOM 361 CA TYR A 26 19.277 0.775 1.208 1.00 0.00 C ATOM 362 C TYR A 26 18.118 1.780 1.198 1.00 0.00 C ATOM 363 O TYR A 26 17.646 2.175 0.145 1.00 0.00 O ATOM 364 CB TYR A 26 20.603 1.488 0.917 1.00 0.00 C ATOM 365 CG TYR A 26 21.230 1.946 2.215 1.00 0.00 C ATOM 366 CD1 TYR A 26 20.864 3.175 2.777 1.00 0.00 C ATOM 367 CD2 TYR A 26 22.178 1.138 2.855 1.00 0.00 C ATOM 368 CE1 TYR A 26 21.445 3.596 3.979 1.00 0.00 C ATOM 369 CE2 TYR A 26 22.759 1.559 4.057 1.00 0.00 C ATOM 370 CZ TYR A 26 22.393 2.788 4.618 1.00 0.00 C ATOM 371 OH TYR A 26 22.968 3.202 5.803 1.00 0.00 O ATOM 0 H TYR A 26 18.504 0.074 -0.655 1.00 0.00 H new ATOM 0 HA TYR A 26 19.283 0.300 2.189 1.00 0.00 H new ATOM 0 HB2 TYR A 26 21.281 0.816 0.392 1.00 0.00 H new ATOM 0 HB3 TYR A 26 20.432 2.343 0.263 1.00 0.00 H new ATOM 0 HD1 TYR A 26 20.133 3.798 2.283 1.00 0.00 H new ATOM 0 HD2 TYR A 26 22.461 0.190 2.421 1.00 0.00 H new ATOM 0 HE1 TYR A 26 21.162 4.544 4.413 1.00 0.00 H new ATOM 0 HE2 TYR A 26 23.489 0.936 4.551 1.00 0.00 H new ATOM 0 HH TYR A 26 23.603 2.523 6.113 1.00 0.00 H new ATOM 381 N LYS A 27 17.666 2.190 2.358 1.00 0.00 N ATOM 382 CA LYS A 27 16.541 3.170 2.443 1.00 0.00 C ATOM 383 C LYS A 27 16.670 4.001 3.729 1.00 0.00 C ATOM 384 O LYS A 27 16.481 3.450 4.802 1.00 0.00 O ATOM 385 CB LYS A 27 15.261 2.323 2.441 1.00 0.00 C ATOM 386 CG LYS A 27 14.045 3.218 2.179 1.00 0.00 C ATOM 387 CD LYS A 27 13.874 3.441 0.671 1.00 0.00 C ATOM 388 CE LYS A 27 12.462 3.024 0.235 1.00 0.00 C ATOM 389 NZ LYS A 27 11.600 4.225 0.452 1.00 0.00 N ATOM 390 OXT LYS A 27 16.960 5.180 3.614 1.00 0.00 O ATOM 0 H LYS A 27 18.033 1.883 3.259 1.00 0.00 H new ATOM 0 HA LYS A 27 16.538 3.879 1.615 1.00 0.00 H new ATOM 0 HB2 LYS A 27 15.327 1.550 1.675 1.00 0.00 H new ATOM 0 HB3 LYS A 27 15.150 1.814 3.398 1.00 0.00 H new ATOM 0 HG2 LYS A 27 13.148 2.756 2.591 1.00 0.00 H new ATOM 0 HG3 LYS A 27 14.172 4.175 2.685 1.00 0.00 H new ATOM 0 HD2 LYS A 27 14.043 4.490 0.429 1.00 0.00 H new ATOM 0 HD3 LYS A 27 14.618 2.863 0.123 1.00 0.00 H new ATOM 0 HE2 LYS A 27 12.450 2.717 -0.811 1.00 0.00 H new ATOM 0 HE3 LYS A 27 12.106 2.176 0.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.720 4.124 -0.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 11.373 4.311 1.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 12.106 5.077 0.137 1.00 0.00 H new TER 404 LYS A 27