USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=5 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 Set 1.1: A 5 MET CE :methyl -159:sc= 0 (180deg=0) USER MOD Set 1.2: A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HD1:sc= -0.587 X(o=-0.59,f=-0.9) 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 -19.609 -4.737 8.664 1.00 0.00 N ATOM 2 CA MET A 1 -18.735 -5.862 8.203 1.00 0.00 C ATOM 3 C MET A 1 -17.521 -5.298 7.454 1.00 0.00 C ATOM 4 O MET A 1 -17.663 -4.689 6.407 1.00 0.00 O ATOM 5 CB MET A 1 -19.603 -6.719 7.271 1.00 0.00 C ATOM 6 CG MET A 1 -20.352 -7.781 8.083 1.00 0.00 C ATOM 7 SD MET A 1 -21.477 -8.688 6.992 1.00 0.00 S ATOM 8 CE MET A 1 -23.027 -8.002 7.625 1.00 0.00 C ATOM 0 H1 MET A 1 -20.431 -5.122 9.171 1.00 0.00 H new ATOM 0 H2 MET A 1 -19.069 -4.116 9.300 1.00 0.00 H new ATOM 0 H3 MET A 1 -19.935 -4.191 7.841 1.00 0.00 H new ATOM 0 HA MET A 1 -18.357 -6.455 9.036 1.00 0.00 H new ATOM 0 HB2 MET A 1 -20.314 -6.087 6.740 1.00 0.00 H new ATOM 0 HB3 MET A 1 -18.978 -7.199 6.518 1.00 0.00 H new ATOM 0 HG2 MET A 1 -19.643 -8.468 8.545 1.00 0.00 H new ATOM 0 HG3 MET A 1 -20.912 -7.309 8.891 1.00 0.00 H new ATOM 0 HE1 MET A 1 -23.866 -8.435 7.080 1.00 0.00 H new ATOM 0 HE2 MET A 1 -23.123 -8.237 8.685 1.00 0.00 H new ATOM 0 HE3 MET A 1 -23.027 -6.920 7.492 1.00 0.00 H new ATOM 20 N ASP A 2 -16.336 -5.492 7.991 1.00 0.00 N ATOM 21 CA ASP A 2 -15.098 -4.968 7.331 1.00 0.00 C ATOM 22 C ASP A 2 -13.961 -5.995 7.445 1.00 0.00 C ATOM 23 O ASP A 2 -13.409 -6.203 8.512 1.00 0.00 O ATOM 24 CB ASP A 2 -14.753 -3.676 8.089 1.00 0.00 C ATOM 25 CG ASP A 2 -15.870 -2.642 7.905 1.00 0.00 C ATOM 26 OD1 ASP A 2 -15.876 -1.981 6.881 1.00 0.00 O ATOM 27 OD2 ASP A 2 -16.703 -2.533 8.792 1.00 0.00 O ATOM 0 H ASP A 2 -16.175 -5.994 8.864 1.00 0.00 H new ATOM 0 HA ASP A 2 -15.243 -4.780 6.267 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -14.618 -3.892 9.149 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -13.809 -3.272 7.723 1.00 0.00 H new ATOM 32 N ARG A 3 -13.614 -6.634 6.346 1.00 0.00 N ATOM 33 CA ARG A 3 -12.514 -7.658 6.347 1.00 0.00 C ATOM 34 C ARG A 3 -12.101 -8.000 4.904 1.00 0.00 C ATOM 35 O ARG A 3 -12.921 -7.981 4.003 1.00 0.00 O ATOM 36 CB ARG A 3 -13.089 -8.901 7.043 1.00 0.00 C ATOM 37 CG ARG A 3 -12.448 -9.077 8.425 1.00 0.00 C ATOM 38 CD ARG A 3 -12.251 -10.569 8.720 1.00 0.00 C ATOM 39 NE ARG A 3 -12.553 -10.733 10.174 1.00 0.00 N ATOM 40 CZ ARG A 3 -13.639 -11.356 10.554 1.00 0.00 C ATOM 41 NH1 ARG A 3 -13.794 -12.625 10.271 1.00 0.00 N ATOM 42 NH2 ARG A 3 -14.563 -10.704 11.215 1.00 0.00 N ATOM 0 H ARG A 3 -14.053 -6.486 5.437 1.00 0.00 H new ATOM 0 HA ARG A 3 -11.627 -7.288 6.861 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -14.170 -8.803 7.145 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -12.906 -9.786 6.433 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -11.489 -8.560 8.460 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -13.081 -8.626 9.190 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -12.916 -11.181 8.110 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -11.232 -10.882 8.493 1.00 0.00 H new ATOM 0 HE ARG A 3 -11.911 -10.358 10.872 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -13.069 -13.125 9.756 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -14.639 -13.114 10.566 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -14.434 -9.716 11.431 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -15.412 -11.185 11.514 1.00 0.00 H new ATOM 56 N GLU A 4 -10.836 -8.310 4.693 1.00 0.00 N ATOM 57 CA GLU A 4 -10.306 -8.663 3.326 1.00 0.00 C ATOM 58 C GLU A 4 -10.613 -7.559 2.289 1.00 0.00 C ATOM 59 O GLU A 4 -10.704 -7.818 1.101 1.00 0.00 O ATOM 60 CB GLU A 4 -10.975 -9.993 2.950 1.00 0.00 C ATOM 61 CG GLU A 4 -10.319 -11.149 3.722 1.00 0.00 C ATOM 62 CD GLU A 4 -11.364 -11.881 4.571 1.00 0.00 C ATOM 63 OE1 GLU A 4 -12.194 -12.565 3.995 1.00 0.00 O ATOM 64 OE2 GLU A 4 -11.315 -11.746 5.784 1.00 0.00 O ATOM 0 H GLU A 4 -10.131 -8.334 5.430 1.00 0.00 H new ATOM 0 HA GLU A 4 -9.220 -8.754 3.336 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -12.040 -9.951 3.178 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -10.885 -10.164 1.877 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -9.855 -11.845 3.023 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -9.525 -10.764 4.362 1.00 0.00 H new ATOM 71 N MET A 5 -10.765 -6.330 2.735 1.00 0.00 N ATOM 72 CA MET A 5 -11.059 -5.190 1.811 1.00 0.00 C ATOM 73 C MET A 5 -10.907 -3.865 2.567 1.00 0.00 C ATOM 74 O MET A 5 -10.082 -3.049 2.207 1.00 0.00 O ATOM 75 CB MET A 5 -12.508 -5.381 1.337 1.00 0.00 C ATOM 76 CG MET A 5 -12.583 -5.197 -0.182 1.00 0.00 C ATOM 77 SD MET A 5 -14.243 -4.642 -0.642 1.00 0.00 S ATOM 78 CE MET A 5 -14.019 -4.674 -2.438 1.00 0.00 C ATOM 0 H MET A 5 -10.696 -6.068 3.718 1.00 0.00 H new ATOM 0 HA MET A 5 -10.374 -5.167 0.963 1.00 0.00 H new ATOM 0 HB2 MET A 5 -12.862 -6.375 1.611 1.00 0.00 H new ATOM 0 HB3 MET A 5 -13.161 -4.662 1.833 1.00 0.00 H new ATOM 0 HG2 MET A 5 -11.841 -4.468 -0.508 1.00 0.00 H new ATOM 0 HG3 MET A 5 -12.350 -6.136 -0.685 1.00 0.00 H new ATOM 0 HE1 MET A 5 -14.763 -4.031 -2.909 1.00 0.00 H new ATOM 0 HE2 MET A 5 -13.020 -4.315 -2.687 1.00 0.00 H new ATOM 0 HE3 MET A 5 -14.139 -5.695 -2.801 1.00 0.00 H new ATOM 88 N ALA A 6 -11.696 -3.656 3.610 1.00 0.00 N ATOM 89 CA ALA A 6 -11.626 -2.391 4.417 1.00 0.00 C ATOM 90 C ALA A 6 -11.661 -1.166 3.485 1.00 0.00 C ATOM 91 O ALA A 6 -10.722 -0.389 3.418 1.00 0.00 O ATOM 92 CB ALA A 6 -10.314 -2.487 5.206 1.00 0.00 C ATOM 0 H ALA A 6 -12.395 -4.324 3.936 1.00 0.00 H new ATOM 0 HA ALA A 6 -12.472 -2.274 5.094 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -10.193 -1.595 5.821 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -10.338 -3.369 5.846 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.477 -2.565 4.512 1.00 0.00 H new ATOM 98 N ALA A 7 -12.754 -1.015 2.761 1.00 0.00 N ATOM 99 CA ALA A 7 -12.935 0.124 1.796 1.00 0.00 C ATOM 100 C ALA A 7 -11.882 0.086 0.671 1.00 0.00 C ATOM 101 O ALA A 7 -11.606 1.100 0.054 1.00 0.00 O ATOM 102 CB ALA A 7 -12.805 1.408 2.622 1.00 0.00 C ATOM 0 H ALA A 7 -13.549 -1.653 2.802 1.00 0.00 H new ATOM 0 HA ALA A 7 -13.905 0.063 1.303 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -12.928 2.273 1.971 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -13.574 1.423 3.395 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -11.821 1.442 3.089 1.00 0.00 H new ATOM 108 N SER A 8 -11.298 -1.071 0.404 1.00 0.00 N ATOM 109 CA SER A 8 -10.255 -1.212 -0.668 1.00 0.00 C ATOM 110 C SER A 8 -9.156 -0.148 -0.495 1.00 0.00 C ATOM 111 O SER A 8 -8.658 0.404 -1.459 1.00 0.00 O ATOM 112 CB SER A 8 -11.004 -1.050 -1.999 1.00 0.00 C ATOM 113 OG SER A 8 -11.390 -2.334 -2.478 1.00 0.00 O ATOM 0 H SER A 8 -11.509 -1.938 0.898 1.00 0.00 H new ATOM 0 HA SER A 8 -9.748 -2.176 -0.624 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.883 -0.421 -1.861 1.00 0.00 H new ATOM 0 HB3 SER A 8 -10.367 -0.552 -2.730 1.00 0.00 H new ATOM 0 HG SER A 8 -11.870 -2.236 -3.327 1.00 0.00 H new ATOM 119 N ALA A 9 -8.779 0.145 0.733 1.00 0.00 N ATOM 120 CA ALA A 9 -7.720 1.175 0.985 1.00 0.00 C ATOM 121 C ALA A 9 -6.935 0.881 2.273 1.00 0.00 C ATOM 122 O ALA A 9 -5.721 0.972 2.277 1.00 0.00 O ATOM 123 CB ALA A 9 -8.474 2.502 1.106 1.00 0.00 C ATOM 0 H ALA A 9 -9.163 -0.289 1.573 1.00 0.00 H new ATOM 0 HA ALA A 9 -6.983 1.188 0.182 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.764 3.308 1.292 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -9.013 2.700 0.180 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -9.182 2.444 1.933 1.00 0.00 H new ATOM 129 N GLY A 10 -7.605 0.541 3.357 1.00 0.00 N ATOM 130 CA GLY A 10 -6.894 0.246 4.648 1.00 0.00 C ATOM 131 C GLY A 10 -5.829 -0.842 4.446 1.00 0.00 C ATOM 132 O GLY A 10 -4.648 -0.608 4.652 1.00 0.00 O ATOM 0 H GLY A 10 -8.620 0.455 3.401 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -6.425 1.154 5.026 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -7.614 -0.078 5.399 1.00 0.00 H new ATOM 136 N GLY A 11 -6.242 -2.023 4.041 1.00 0.00 N ATOM 137 CA GLY A 11 -5.277 -3.145 3.812 1.00 0.00 C ATOM 138 C GLY A 11 -4.277 -2.768 2.709 1.00 0.00 C ATOM 139 O GLY A 11 -3.113 -3.113 2.792 1.00 0.00 O ATOM 0 H GLY A 11 -7.218 -2.257 3.858 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.743 -3.369 4.736 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.818 -4.048 3.529 1.00 0.00 H new ATOM 143 N ALA A 12 -4.724 -2.061 1.690 1.00 0.00 N ATOM 144 CA ALA A 12 -3.810 -1.648 0.573 1.00 0.00 C ATOM 145 C ALA A 12 -2.671 -0.767 1.110 1.00 0.00 C ATOM 146 O ALA A 12 -1.515 -1.010 0.813 1.00 0.00 O ATOM 147 CB ALA A 12 -4.685 -0.864 -0.414 1.00 0.00 C ATOM 0 H ALA A 12 -5.690 -1.752 1.586 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.344 -2.509 0.094 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.077 -0.533 -1.256 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.488 -1.505 -0.777 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.112 0.004 0.089 1.00 0.00 H new ATOM 153 N VAL A 13 -2.986 0.241 1.898 1.00 0.00 N ATOM 154 CA VAL A 13 -1.921 1.138 2.465 1.00 0.00 C ATOM 155 C VAL A 13 -0.947 0.310 3.325 1.00 0.00 C ATOM 156 O VAL A 13 0.250 0.530 3.293 1.00 0.00 O ATOM 157 CB VAL A 13 -2.660 2.196 3.306 1.00 0.00 C ATOM 158 CG1 VAL A 13 -1.665 3.008 4.145 1.00 0.00 C ATOM 159 CG2 VAL A 13 -3.418 3.155 2.380 1.00 0.00 C ATOM 0 H VAL A 13 -3.938 0.481 2.173 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.326 1.617 1.687 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.357 1.682 3.968 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.205 3.750 4.732 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.123 2.340 4.814 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.959 3.512 3.485 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.940 3.902 2.978 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.712 3.652 1.714 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.142 2.594 1.789 1.00 0.00 H new ATOM 169 N PHE A 14 -1.458 -0.639 4.082 1.00 0.00 N ATOM 170 CA PHE A 14 -0.580 -1.498 4.944 1.00 0.00 C ATOM 171 C PHE A 14 0.382 -2.318 4.066 1.00 0.00 C ATOM 172 O PHE A 14 1.563 -2.399 4.349 1.00 0.00 O ATOM 173 CB PHE A 14 -1.547 -2.411 5.712 1.00 0.00 C ATOM 174 CG PHE A 14 -0.779 -3.344 6.622 1.00 0.00 C ATOM 175 CD1 PHE A 14 -0.197 -2.857 7.798 1.00 0.00 C ATOM 176 CD2 PHE A 14 -0.653 -4.697 6.286 1.00 0.00 C ATOM 177 CE1 PHE A 14 0.512 -3.724 8.637 1.00 0.00 C ATOM 178 CE2 PHE A 14 0.056 -5.563 7.126 1.00 0.00 C ATOM 179 CZ PHE A 14 0.638 -5.077 8.302 1.00 0.00 C ATOM 0 H PHE A 14 -2.453 -0.855 4.138 1.00 0.00 H new ATOM 0 HA PHE A 14 0.041 -0.914 5.623 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.239 -1.807 6.299 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.147 -2.990 5.009 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.295 -1.813 8.058 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.103 -5.072 5.379 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.962 -3.349 9.544 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.154 -6.607 6.867 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.184 -5.746 8.951 1.00 0.00 H new ATOM 189 N VAL A 15 -0.118 -2.919 3.006 1.00 0.00 N ATOM 190 CA VAL A 15 0.751 -3.735 2.091 1.00 0.00 C ATOM 191 C VAL A 15 1.841 -2.841 1.470 1.00 0.00 C ATOM 192 O VAL A 15 2.989 -3.236 1.376 1.00 0.00 O ATOM 193 CB VAL A 15 -0.196 -4.306 1.018 1.00 0.00 C ATOM 194 CG1 VAL A 15 0.602 -5.008 -0.085 1.00 0.00 C ATOM 195 CG2 VAL A 15 -1.146 -5.326 1.657 1.00 0.00 C ATOM 0 H VAL A 15 -1.100 -2.878 2.734 1.00 0.00 H new ATOM 0 HA VAL A 15 1.269 -4.538 2.615 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.762 -3.480 0.587 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.084 -5.405 -0.834 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.279 -4.294 -0.555 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.179 -5.825 0.348 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.814 -5.728 0.895 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.566 -6.138 2.096 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.734 -4.838 2.435 1.00 0.00 H new ATOM 205 N GLY A 16 1.485 -1.641 1.059 1.00 0.00 N ATOM 206 CA GLY A 16 2.483 -0.703 0.451 1.00 0.00 C ATOM 207 C GLY A 16 3.560 -0.346 1.485 1.00 0.00 C ATOM 208 O GLY A 16 4.731 -0.260 1.155 1.00 0.00 O ATOM 0 H GLY A 16 0.536 -1.271 1.121 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.944 -1.164 -0.423 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.982 0.202 0.107 1.00 0.00 H new ATOM 212 N LEU A 17 3.169 -0.143 2.726 1.00 0.00 N ATOM 213 CA LEU A 17 4.154 0.203 3.803 1.00 0.00 C ATOM 214 C LEU A 17 5.120 -0.972 4.025 1.00 0.00 C ATOM 215 O LEU A 17 6.305 -0.768 4.190 1.00 0.00 O ATOM 216 CB LEU A 17 3.321 0.467 5.062 1.00 0.00 C ATOM 217 CG LEU A 17 4.217 1.023 6.178 1.00 0.00 C ATOM 218 CD1 LEU A 17 3.571 2.269 6.788 1.00 0.00 C ATOM 219 CD2 LEU A 17 4.396 -0.037 7.269 1.00 0.00 C ATOM 0 H LEU A 17 2.200 -0.203 3.039 1.00 0.00 H new ATOM 0 HA LEU A 17 4.758 1.072 3.541 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.523 1.175 4.838 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.845 -0.456 5.393 1.00 0.00 H new ATOM 0 HG LEU A 17 5.188 1.285 5.758 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.210 2.660 7.579 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.444 3.028 6.016 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.598 2.008 7.204 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.032 0.359 8.060 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.423 -0.300 7.683 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.860 -0.925 6.841 1.00 0.00 H new ATOM 231 N VAL A 18 4.622 -2.190 4.020 1.00 0.00 N ATOM 232 CA VAL A 18 5.512 -3.383 4.220 1.00 0.00 C ATOM 233 C VAL A 18 6.526 -3.462 3.063 1.00 0.00 C ATOM 234 O VAL A 18 7.663 -3.853 3.254 1.00 0.00 O ATOM 235 CB VAL A 18 4.570 -4.601 4.245 1.00 0.00 C ATOM 236 CG1 VAL A 18 5.372 -5.906 4.164 1.00 0.00 C ATOM 237 CG2 VAL A 18 3.767 -4.597 5.550 1.00 0.00 C ATOM 0 H VAL A 18 3.635 -2.409 3.886 1.00 0.00 H new ATOM 0 HA VAL A 18 6.092 -3.332 5.142 1.00 0.00 H new ATOM 0 HB VAL A 18 3.901 -4.538 3.387 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.689 -6.755 4.183 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.946 -5.923 3.238 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.052 -5.969 5.014 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.100 -5.459 5.569 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.450 -4.648 6.398 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.179 -3.681 5.613 1.00 0.00 H new ATOM 247 N LEU A 19 6.124 -3.080 1.871 1.00 0.00 N ATOM 248 CA LEU A 19 7.061 -3.113 0.705 1.00 0.00 C ATOM 249 C LEU A 19 8.072 -1.964 0.851 1.00 0.00 C ATOM 250 O LEU A 19 9.250 -2.134 0.598 1.00 0.00 O ATOM 251 CB LEU A 19 6.179 -2.930 -0.542 1.00 0.00 C ATOM 252 CG LEU A 19 6.707 -3.761 -1.723 1.00 0.00 C ATOM 253 CD1 LEU A 19 8.110 -3.296 -2.122 1.00 0.00 C ATOM 254 CD2 LEU A 19 6.751 -5.247 -1.343 1.00 0.00 C ATOM 0 H LEU A 19 5.184 -2.746 1.658 1.00 0.00 H new ATOM 0 HA LEU A 19 7.628 -4.042 0.638 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.155 -3.227 -0.314 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.151 -1.876 -0.819 1.00 0.00 H new ATOM 0 HG LEU A 19 6.033 -3.622 -2.568 1.00 0.00 H new ATOM 0 HD11 LEU A 19 8.468 -3.895 -2.959 1.00 0.00 H new ATOM 0 HD12 LEU A 19 8.076 -2.247 -2.415 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.787 -3.414 -1.276 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.126 -5.827 -2.186 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.410 -5.384 -0.486 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.748 -5.587 -1.087 1.00 0.00 H new ATOM 266 N LEU A 20 7.614 -0.802 1.271 1.00 0.00 N ATOM 267 CA LEU A 20 8.532 0.369 1.452 1.00 0.00 C ATOM 268 C LEU A 20 9.442 0.151 2.670 1.00 0.00 C ATOM 269 O LEU A 20 10.603 0.515 2.642 1.00 0.00 O ATOM 270 CB LEU A 20 7.624 1.587 1.668 1.00 0.00 C ATOM 271 CG LEU A 20 8.336 2.857 1.188 1.00 0.00 C ATOM 272 CD1 LEU A 20 8.296 2.933 -0.342 1.00 0.00 C ATOM 273 CD2 LEU A 20 7.632 4.084 1.772 1.00 0.00 C ATOM 0 H LEU A 20 6.637 -0.617 1.497 1.00 0.00 H new ATOM 0 HA LEU A 20 9.182 0.507 0.588 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.689 1.456 1.124 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.369 1.679 2.724 1.00 0.00 H new ATOM 0 HG LEU A 20 9.374 2.832 1.520 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.804 3.838 -0.675 1.00 0.00 H new ATOM 0 HD12 LEU A 20 8.796 2.061 -0.763 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.259 2.954 -0.678 1.00 0.00 H new ATOM 0 HD21 LEU A 20 8.136 4.989 1.432 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.594 4.100 1.440 1.00 0.00 H new ATOM 0 HD23 LEU A 20 7.664 4.038 2.861 1.00 0.00 H new ATOM 285 N THR A 21 8.931 -0.436 3.734 1.00 0.00 N ATOM 286 CA THR A 21 9.770 -0.678 4.956 1.00 0.00 C ATOM 287 C THR A 21 10.904 -1.681 4.660 1.00 0.00 C ATOM 288 O THR A 21 11.918 -1.675 5.331 1.00 0.00 O ATOM 289 CB THR A 21 8.801 -1.185 6.047 1.00 0.00 C ATOM 290 OG1 THR A 21 9.278 -0.775 7.321 1.00 0.00 O ATOM 291 CG2 THR A 21 8.675 -2.714 6.031 1.00 0.00 C ATOM 0 H THR A 21 7.966 -0.758 3.807 1.00 0.00 H new ATOM 0 HA THR A 21 10.271 0.231 5.289 1.00 0.00 H new ATOM 0 HB THR A 21 7.817 -0.761 5.846 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.666 -1.093 8.017 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.985 -3.030 6.813 1.00 0.00 H new ATOM 0 HG22 THR A 21 8.298 -3.038 5.061 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.653 -3.162 6.208 1.00 0.00 H new ATOM 299 N LEU A 22 10.746 -2.528 3.662 1.00 0.00 N ATOM 300 CA LEU A 22 11.813 -3.524 3.315 1.00 0.00 C ATOM 301 C LEU A 22 12.988 -2.835 2.599 1.00 0.00 C ATOM 302 O LEU A 22 14.105 -3.314 2.661 1.00 0.00 O ATOM 303 CB LEU A 22 11.148 -4.547 2.383 1.00 0.00 C ATOM 304 CG LEU A 22 11.154 -5.933 3.036 1.00 0.00 C ATOM 305 CD1 LEU A 22 9.874 -6.127 3.854 1.00 0.00 C ATOM 306 CD2 LEU A 22 11.222 -7.011 1.948 1.00 0.00 C ATOM 0 H LEU A 22 9.916 -2.570 3.071 1.00 0.00 H new ATOM 0 HA LEU A 22 12.218 -3.998 4.209 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.124 -4.242 2.167 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.678 -4.582 1.431 1.00 0.00 H new ATOM 0 HG LEU A 22 12.021 -6.015 3.692 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.884 -7.114 4.316 1.00 0.00 H new ATOM 0 HD12 LEU A 22 9.819 -5.364 4.630 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.007 -6.041 3.199 1.00 0.00 H new ATOM 0 HD21 LEU A 22 11.226 -7.997 2.413 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.355 -6.922 1.293 1.00 0.00 H new ATOM 0 HD23 LEU A 22 12.133 -6.881 1.364 1.00 0.00 H new ATOM 318 N SER A 23 12.740 -1.725 1.923 1.00 0.00 N ATOM 319 CA SER A 23 13.812 -0.974 1.184 1.00 0.00 C ATOM 320 C SER A 23 14.393 -1.818 0.029 1.00 0.00 C ATOM 321 O SER A 23 15.541 -2.232 0.070 1.00 0.00 O ATOM 322 CB SER A 23 14.877 -0.607 2.230 1.00 0.00 C ATOM 323 OG SER A 23 15.111 0.795 2.180 1.00 0.00 O ATOM 0 H SER A 23 11.814 -1.302 1.854 1.00 0.00 H new ATOM 0 HA SER A 23 13.416 -0.075 0.712 1.00 0.00 H new ATOM 0 HB2 SER A 23 14.543 -0.898 3.226 1.00 0.00 H new ATOM 0 HB3 SER A 23 15.801 -1.150 2.033 1.00 0.00 H new ATOM 0 HG SER A 23 15.788 1.038 2.846 1.00 0.00 H new ATOM 329 N PRO A 24 13.574 -2.046 -0.981 1.00 0.00 N ATOM 330 CA PRO A 24 14.008 -2.842 -2.162 1.00 0.00 C ATOM 331 C PRO A 24 14.776 -1.950 -3.155 1.00 0.00 C ATOM 332 O PRO A 24 14.190 -1.134 -3.844 1.00 0.00 O ATOM 333 CB PRO A 24 12.689 -3.338 -2.755 1.00 0.00 C ATOM 334 CG PRO A 24 11.648 -2.357 -2.315 1.00 0.00 C ATOM 335 CD PRO A 24 12.181 -1.597 -1.127 1.00 0.00 C ATOM 0 HA PRO A 24 14.686 -3.659 -1.914 1.00 0.00 H new ATOM 0 HB2 PRO A 24 12.744 -3.388 -3.842 1.00 0.00 H new ATOM 0 HB3 PRO A 24 12.454 -4.342 -2.401 1.00 0.00 H new ATOM 0 HG2 PRO A 24 11.407 -1.671 -3.127 1.00 0.00 H new ATOM 0 HG3 PRO A 24 10.726 -2.875 -2.051 1.00 0.00 H new ATOM 0 HD2 PRO A 24 12.129 -0.521 -1.291 1.00 0.00 H new ATOM 0 HD3 PRO A 24 11.601 -1.811 -0.229 1.00 0.00 H new ATOM 343 N HIS A 25 16.081 -2.101 -3.224 1.00 0.00 N ATOM 344 CA HIS A 25 16.903 -1.269 -4.163 1.00 0.00 C ATOM 345 C HIS A 25 17.945 -2.129 -4.898 1.00 0.00 C ATOM 346 O HIS A 25 18.033 -2.072 -6.110 1.00 0.00 O ATOM 347 CB HIS A 25 17.588 -0.218 -3.278 1.00 0.00 C ATOM 348 CG HIS A 25 18.019 0.969 -4.105 1.00 0.00 C ATOM 349 ND1 HIS A 25 18.501 2.133 -3.525 1.00 0.00 N ATOM 350 CD2 HIS A 25 18.050 1.192 -5.462 1.00 0.00 C ATOM 351 CE1 HIS A 25 18.798 2.991 -4.516 1.00 0.00 C ATOM 352 NE2 HIS A 25 18.541 2.468 -5.718 1.00 0.00 N ATOM 0 H HIS A 25 16.613 -2.769 -2.667 1.00 0.00 H new ATOM 0 HA HIS A 25 16.288 -0.810 -4.937 1.00 0.00 H new ATOM 0 HB2 HIS A 25 16.905 0.107 -2.493 1.00 0.00 H new ATOM 0 HB3 HIS A 25 18.454 -0.658 -2.784 1.00 0.00 H new ATOM 0 HD2 HIS A 25 17.740 0.483 -6.215 1.00 0.00 H new ATOM 0 HE1 HIS A 25 19.196 3.983 -4.360 1.00 0.00 H new ATOM 0 HE2 HIS A 25 18.676 2.909 -6.628 1.00 0.00 H new ATOM 360 N TYR A 26 18.728 -2.910 -4.176 1.00 0.00 N ATOM 361 CA TYR A 26 19.779 -3.783 -4.800 1.00 0.00 C ATOM 362 C TYR A 26 20.767 -2.930 -5.617 1.00 0.00 C ATOM 363 O TYR A 26 20.730 -2.905 -6.837 1.00 0.00 O ATOM 364 CB TYR A 26 19.023 -4.793 -5.680 1.00 0.00 C ATOM 365 CG TYR A 26 19.830 -6.064 -5.806 1.00 0.00 C ATOM 366 CD1 TYR A 26 20.770 -6.198 -6.836 1.00 0.00 C ATOM 367 CD2 TYR A 26 19.640 -7.110 -4.893 1.00 0.00 C ATOM 368 CE1 TYR A 26 21.518 -7.375 -6.953 1.00 0.00 C ATOM 369 CE2 TYR A 26 20.388 -8.286 -5.011 1.00 0.00 C ATOM 370 CZ TYR A 26 21.326 -8.418 -6.041 1.00 0.00 C ATOM 371 OH TYR A 26 22.065 -9.579 -6.155 1.00 0.00 O ATOM 0 H TYR A 26 18.678 -2.977 -3.159 1.00 0.00 H new ATOM 0 HA TYR A 26 20.377 -4.304 -4.052 1.00 0.00 H new ATOM 0 HB2 TYR A 26 18.048 -5.012 -5.244 1.00 0.00 H new ATOM 0 HB3 TYR A 26 18.842 -4.366 -6.667 1.00 0.00 H new ATOM 0 HD1 TYR A 26 20.918 -5.393 -7.540 1.00 0.00 H new ATOM 0 HD2 TYR A 26 18.916 -7.008 -4.098 1.00 0.00 H new ATOM 0 HE1 TYR A 26 22.243 -7.478 -7.747 1.00 0.00 H new ATOM 0 HE2 TYR A 26 20.242 -9.092 -4.307 1.00 0.00 H new ATOM 0 HH TYR A 26 21.809 -10.201 -5.442 1.00 0.00 H new ATOM 381 N LYS A 27 21.649 -2.228 -4.942 1.00 0.00 N ATOM 382 CA LYS A 27 22.650 -1.366 -5.647 1.00 0.00 C ATOM 383 C LYS A 27 24.078 -1.851 -5.365 1.00 0.00 C ATOM 384 O LYS A 27 24.434 -1.977 -4.203 1.00 0.00 O ATOM 385 CB LYS A 27 22.433 0.047 -5.093 1.00 0.00 C ATOM 386 CG LYS A 27 21.414 0.797 -5.957 1.00 0.00 C ATOM 387 CD LYS A 27 22.120 1.450 -7.152 1.00 0.00 C ATOM 388 CE LYS A 27 21.917 0.590 -8.406 1.00 0.00 C ATOM 389 NZ LYS A 27 22.664 1.287 -9.495 1.00 0.00 N ATOM 390 OXT LYS A 27 24.795 -2.087 -6.323 1.00 0.00 O ATOM 0 H LYS A 27 21.717 -2.216 -3.924 1.00 0.00 H new ATOM 0 HA LYS A 27 22.521 -1.398 -6.729 1.00 0.00 H new ATOM 0 HB2 LYS A 27 22.079 -0.007 -4.063 1.00 0.00 H new ATOM 0 HB3 LYS A 27 23.378 0.590 -5.077 1.00 0.00 H new ATOM 0 HG2 LYS A 27 20.646 0.108 -6.310 1.00 0.00 H new ATOM 0 HG3 LYS A 27 20.910 1.558 -5.361 1.00 0.00 H new ATOM 0 HD2 LYS A 27 21.723 2.452 -7.318 1.00 0.00 H new ATOM 0 HD3 LYS A 27 23.184 1.559 -6.943 1.00 0.00 H new ATOM 0 HE2 LYS A 27 22.297 -0.420 -8.254 1.00 0.00 H new ATOM 0 HE3 LYS A 27 20.859 0.499 -8.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 22.566 0.751 -10.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 22.277 2.243 -9.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 23.670 1.353 -9.239 1.00 0.00 H new TER 404 LYS A 27