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 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 5 MET CE :methyl -123:sc= -0.0574 (180deg=-0.355) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 80:sc= 0.0714 USER MOD Single : A 23 SER OG : rot -97:sc= 0.971 USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) 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 -4.757 -6.345 -11.521 1.00 0.00 N ATOM 2 CA MET A 1 -4.668 -7.839 -11.486 1.00 0.00 C ATOM 3 C MET A 1 -3.508 -8.261 -10.575 1.00 0.00 C ATOM 4 O MET A 1 -2.352 -8.115 -10.928 1.00 0.00 O ATOM 5 CB MET A 1 -4.421 -8.283 -12.936 1.00 0.00 C ATOM 6 CG MET A 1 -5.754 -8.615 -13.614 1.00 0.00 C ATOM 7 SD MET A 1 -6.327 -10.240 -13.058 1.00 0.00 S ATOM 8 CE MET A 1 -7.389 -10.612 -14.474 1.00 0.00 C ATOM 0 H1 MET A 1 -5.543 -6.058 -12.138 1.00 0.00 H new ATOM 0 H2 MET A 1 -4.923 -5.984 -10.560 1.00 0.00 H new ATOM 0 H3 MET A 1 -3.867 -5.953 -11.889 1.00 0.00 H new ATOM 0 HA MET A 1 -5.575 -8.298 -11.091 1.00 0.00 H new ATOM 0 HB2 MET A 1 -3.911 -7.492 -13.486 1.00 0.00 H new ATOM 0 HB3 MET A 1 -3.768 -9.155 -12.952 1.00 0.00 H new ATOM 0 HG2 MET A 1 -6.496 -7.854 -13.373 1.00 0.00 H new ATOM 0 HG3 MET A 1 -5.634 -8.611 -14.697 1.00 0.00 H new ATOM 0 HE1 MET A 1 -7.851 -11.589 -14.335 1.00 0.00 H new ATOM 0 HE2 MET A 1 -8.165 -9.851 -14.556 1.00 0.00 H new ATOM 0 HE3 MET A 1 -6.791 -10.620 -15.385 1.00 0.00 H new ATOM 20 N ASP A 2 -3.816 -8.772 -9.406 1.00 0.00 N ATOM 21 CA ASP A 2 -2.745 -9.200 -8.451 1.00 0.00 C ATOM 22 C ASP A 2 -3.030 -10.617 -7.935 1.00 0.00 C ATOM 23 O ASP A 2 -3.903 -10.830 -7.112 1.00 0.00 O ATOM 24 CB ASP A 2 -2.798 -8.172 -7.313 1.00 0.00 C ATOM 25 CG ASP A 2 -2.385 -6.788 -7.829 1.00 0.00 C ATOM 26 OD1 ASP A 2 -3.254 -6.065 -8.296 1.00 0.00 O ATOM 27 OD2 ASP A 2 -1.210 -6.474 -7.750 1.00 0.00 O ATOM 0 H ASP A 2 -4.769 -8.912 -9.071 1.00 0.00 H new ATOM 0 HA ASP A 2 -1.759 -9.234 -8.915 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -3.806 -8.128 -6.900 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -2.135 -8.479 -6.504 1.00 0.00 H new ATOM 32 N ARG A 3 -2.297 -11.590 -8.416 1.00 0.00 N ATOM 33 CA ARG A 3 -2.510 -13.003 -7.969 1.00 0.00 C ATOM 34 C ARG A 3 -1.234 -13.549 -7.307 1.00 0.00 C ATOM 35 O ARG A 3 -0.320 -12.801 -7.009 1.00 0.00 O ATOM 36 CB ARG A 3 -2.851 -13.774 -9.251 1.00 0.00 C ATOM 37 CG ARG A 3 -4.233 -13.357 -9.767 1.00 0.00 C ATOM 38 CD ARG A 3 -4.640 -14.263 -10.936 1.00 0.00 C ATOM 39 NE ARG A 3 -5.601 -15.258 -10.368 1.00 0.00 N ATOM 40 CZ ARG A 3 -5.169 -16.229 -9.602 1.00 0.00 C ATOM 41 NH1 ARG A 3 -4.586 -17.273 -10.136 1.00 0.00 N ATOM 42 NH2 ARG A 3 -5.328 -16.145 -8.305 1.00 0.00 N ATOM 0 H ARG A 3 -1.555 -11.466 -9.104 1.00 0.00 H new ATOM 0 HA ARG A 3 -3.302 -13.094 -7.226 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -2.096 -13.579 -10.013 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -2.836 -14.846 -9.054 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -4.968 -13.428 -8.966 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -4.213 -12.316 -10.090 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -5.103 -13.685 -11.735 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -3.771 -14.761 -11.365 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.596 -15.180 -10.578 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -4.469 -17.330 -11.148 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -4.249 -18.029 -9.540 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -5.785 -15.328 -7.899 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -4.995 -16.896 -7.701 1.00 0.00 H new ATOM 56 N GLU A 4 -1.176 -14.846 -7.078 1.00 0.00 N ATOM 57 CA GLU A 4 0.021 -15.493 -6.437 1.00 0.00 C ATOM 58 C GLU A 4 0.377 -14.809 -5.102 1.00 0.00 C ATOM 59 O GLU A 4 1.528 -14.519 -4.833 1.00 0.00 O ATOM 60 CB GLU A 4 1.162 -15.359 -7.454 1.00 0.00 C ATOM 61 CG GLU A 4 0.960 -16.338 -8.620 1.00 0.00 C ATOM 62 CD GLU A 4 0.147 -15.671 -9.735 1.00 0.00 C ATOM 63 OE1 GLU A 4 0.660 -14.751 -10.355 1.00 0.00 O ATOM 64 OE2 GLU A 4 -0.980 -16.089 -9.949 1.00 0.00 O ATOM 0 H GLU A 4 -1.926 -15.496 -7.314 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.173 -16.538 -6.195 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.202 -14.337 -7.832 1.00 0.00 H new ATOM 0 HB3 GLU A 4 2.117 -15.557 -6.967 1.00 0.00 H new ATOM 0 HG2 GLU A 4 1.927 -16.659 -9.007 1.00 0.00 H new ATOM 0 HG3 GLU A 4 0.445 -17.232 -8.269 1.00 0.00 H new ATOM 71 N MET A 5 -0.620 -14.559 -4.276 1.00 0.00 N ATOM 72 CA MET A 5 -0.415 -13.898 -2.941 1.00 0.00 C ATOM 73 C MET A 5 0.352 -12.574 -3.091 1.00 0.00 C ATOM 74 O MET A 5 1.528 -12.480 -2.783 1.00 0.00 O ATOM 75 CB MET A 5 0.368 -14.902 -2.088 1.00 0.00 C ATOM 76 CG MET A 5 -0.564 -16.013 -1.588 1.00 0.00 C ATOM 77 SD MET A 5 -0.409 -17.468 -2.655 1.00 0.00 S ATOM 78 CE MET A 5 1.187 -18.051 -2.028 1.00 0.00 C ATOM 0 H MET A 5 -1.592 -14.793 -4.479 1.00 0.00 H new ATOM 0 HA MET A 5 -1.366 -13.644 -2.474 1.00 0.00 H new ATOM 0 HB2 MET A 5 1.179 -15.334 -2.675 1.00 0.00 H new ATOM 0 HB3 MET A 5 0.825 -14.392 -1.240 1.00 0.00 H new ATOM 0 HG2 MET A 5 -0.313 -16.276 -0.560 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.596 -15.661 -1.585 1.00 0.00 H new ATOM 0 HE1 MET A 5 1.898 -18.121 -2.851 1.00 0.00 H new ATOM 0 HE2 MET A 5 1.563 -17.350 -1.282 1.00 0.00 H new ATOM 0 HE3 MET A 5 1.062 -19.033 -1.572 1.00 0.00 H new ATOM 88 N ALA A 6 -0.320 -11.552 -3.562 1.00 0.00 N ATOM 89 CA ALA A 6 0.337 -10.215 -3.743 1.00 0.00 C ATOM 90 C ALA A 6 0.079 -9.301 -2.526 1.00 0.00 C ATOM 91 O ALA A 6 -0.136 -8.112 -2.677 1.00 0.00 O ATOM 92 CB ALA A 6 -0.288 -9.637 -5.017 1.00 0.00 C ATOM 0 H ALA A 6 -1.303 -11.585 -3.831 1.00 0.00 H new ATOM 0 HA ALA A 6 1.421 -10.299 -3.826 1.00 0.00 H new ATOM 0 HB1 ALA A 6 0.141 -8.656 -5.220 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.085 -10.302 -5.856 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.365 -9.541 -4.883 1.00 0.00 H new ATOM 98 N ALA A 7 0.108 -9.859 -1.328 1.00 0.00 N ATOM 99 CA ALA A 7 -0.121 -9.077 -0.065 1.00 0.00 C ATOM 100 C ALA A 7 -1.457 -8.317 -0.093 1.00 0.00 C ATOM 101 O ALA A 7 -1.560 -7.230 -0.631 1.00 0.00 O ATOM 102 CB ALA A 7 1.064 -8.115 0.057 1.00 0.00 C ATOM 0 H ALA A 7 0.286 -10.851 -1.174 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.184 -9.743 0.796 1.00 0.00 H new ATOM 0 HB1 ALA A 7 0.954 -7.516 0.961 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.992 -8.685 0.110 1.00 0.00 H new ATOM 0 HB3 ALA A 7 1.091 -7.459 -0.813 1.00 0.00 H new ATOM 108 N SER A 8 -2.480 -8.887 0.491 1.00 0.00 N ATOM 109 CA SER A 8 -3.819 -8.215 0.517 1.00 0.00 C ATOM 110 C SER A 8 -4.398 -8.189 1.944 1.00 0.00 C ATOM 111 O SER A 8 -5.603 -8.150 2.123 1.00 0.00 O ATOM 112 CB SER A 8 -4.699 -9.048 -0.420 1.00 0.00 C ATOM 113 OG SER A 8 -5.329 -8.182 -1.355 1.00 0.00 O ATOM 0 H SER A 8 -2.447 -9.795 0.955 1.00 0.00 H new ATOM 0 HA SER A 8 -3.758 -7.174 0.200 1.00 0.00 H new ATOM 0 HB2 SER A 8 -4.096 -9.791 -0.942 1.00 0.00 H new ATOM 0 HB3 SER A 8 -5.449 -9.593 0.153 1.00 0.00 H new ATOM 0 HG SER A 8 -5.893 -8.708 -1.960 1.00 0.00 H new ATOM 119 N ALA A 9 -3.558 -8.203 2.956 1.00 0.00 N ATOM 120 CA ALA A 9 -4.058 -8.176 4.369 1.00 0.00 C ATOM 121 C ALA A 9 -3.677 -6.862 5.078 1.00 0.00 C ATOM 122 O ALA A 9 -3.781 -6.764 6.287 1.00 0.00 O ATOM 123 CB ALA A 9 -3.387 -9.374 5.046 1.00 0.00 C ATOM 0 H ALA A 9 -2.543 -8.232 2.862 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.146 -8.232 4.412 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.702 -9.426 6.088 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.677 -10.291 4.533 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.304 -9.259 4.999 1.00 0.00 H new ATOM 129 N GLY A 10 -3.247 -5.854 4.349 1.00 0.00 N ATOM 130 CA GLY A 10 -2.866 -4.555 4.990 1.00 0.00 C ATOM 131 C GLY A 10 -3.927 -3.490 4.702 1.00 0.00 C ATOM 132 O GLY A 10 -3.601 -2.329 4.557 1.00 0.00 O ATOM 0 H GLY A 10 -3.144 -5.878 3.334 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.759 -4.690 6.066 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.898 -4.225 4.613 1.00 0.00 H new ATOM 136 N GLY A 11 -5.183 -3.871 4.619 1.00 0.00 N ATOM 137 CA GLY A 11 -6.271 -2.883 4.338 1.00 0.00 C ATOM 138 C GLY A 11 -5.985 -2.096 3.049 1.00 0.00 C ATOM 139 O GLY A 11 -6.364 -0.946 2.948 1.00 0.00 O ATOM 0 H GLY A 11 -5.500 -4.833 4.735 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.224 -3.404 4.246 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.365 -2.192 5.176 1.00 0.00 H new ATOM 143 N ALA A 12 -5.320 -2.701 2.077 1.00 0.00 N ATOM 144 CA ALA A 12 -4.984 -2.005 0.784 1.00 0.00 C ATOM 145 C ALA A 12 -4.250 -0.674 1.047 1.00 0.00 C ATOM 146 O ALA A 12 -4.338 0.264 0.272 1.00 0.00 O ATOM 147 CB ALA A 12 -6.321 -1.778 0.071 1.00 0.00 C ATOM 0 H ALA A 12 -4.992 -3.665 2.130 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.309 -2.602 0.171 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.146 -1.274 -0.879 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -6.804 -2.738 -0.111 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -6.966 -1.160 0.696 1.00 0.00 H new ATOM 153 N VAL A 13 -3.527 -0.606 2.140 1.00 0.00 N ATOM 154 CA VAL A 13 -2.757 0.620 2.523 1.00 0.00 C ATOM 155 C VAL A 13 -1.445 0.158 3.170 1.00 0.00 C ATOM 156 O VAL A 13 -0.365 0.483 2.710 1.00 0.00 O ATOM 157 CB VAL A 13 -3.641 1.364 3.539 1.00 0.00 C ATOM 158 CG1 VAL A 13 -2.850 2.500 4.198 1.00 0.00 C ATOM 159 CG2 VAL A 13 -4.863 1.960 2.833 1.00 0.00 C ATOM 0 H VAL A 13 -3.437 -1.376 2.803 1.00 0.00 H new ATOM 0 HA VAL A 13 -2.519 1.269 1.680 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.963 0.653 4.300 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -3.487 3.019 4.915 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.983 2.088 4.714 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.517 3.202 3.434 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.483 2.485 3.560 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -4.534 2.659 2.064 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -5.443 1.160 2.372 1.00 0.00 H new ATOM 169 N PHE A 14 -1.553 -0.612 4.233 1.00 0.00 N ATOM 170 CA PHE A 14 -0.349 -1.140 4.946 1.00 0.00 C ATOM 171 C PHE A 14 0.495 -2.018 4.002 1.00 0.00 C ATOM 172 O PHE A 14 1.695 -2.113 4.169 1.00 0.00 O ATOM 173 CB PHE A 14 -0.907 -1.965 6.112 1.00 0.00 C ATOM 174 CG PHE A 14 0.176 -2.194 7.143 1.00 0.00 C ATOM 175 CD1 PHE A 14 0.569 -1.151 7.992 1.00 0.00 C ATOM 176 CD2 PHE A 14 0.790 -3.448 7.247 1.00 0.00 C ATOM 177 CE1 PHE A 14 1.572 -1.364 8.944 1.00 0.00 C ATOM 178 CE2 PHE A 14 1.794 -3.659 8.198 1.00 0.00 C ATOM 179 CZ PHE A 14 2.185 -2.618 9.047 1.00 0.00 C ATOM 0 H PHE A 14 -2.443 -0.899 4.640 1.00 0.00 H new ATOM 0 HA PHE A 14 0.307 -0.342 5.294 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -1.750 -1.445 6.567 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.282 -2.921 5.746 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.098 -0.183 7.912 1.00 0.00 H new ATOM 0 HD2 PHE A 14 0.488 -4.253 6.593 1.00 0.00 H new ATOM 0 HE1 PHE A 14 1.873 -0.560 9.600 1.00 0.00 H new ATOM 0 HE2 PHE A 14 2.268 -4.626 8.277 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.960 -2.782 9.782 1.00 0.00 H new ATOM 189 N VAL A 15 -0.121 -2.646 3.018 1.00 0.00 N ATOM 190 CA VAL A 15 0.634 -3.513 2.051 1.00 0.00 C ATOM 191 C VAL A 15 1.783 -2.704 1.415 1.00 0.00 C ATOM 192 O VAL A 15 2.913 -3.156 1.376 1.00 0.00 O ATOM 193 CB VAL A 15 -0.411 -3.963 1.005 1.00 0.00 C ATOM 194 CG1 VAL A 15 0.278 -4.541 -0.235 1.00 0.00 C ATOM 195 CG2 VAL A 15 -1.299 -5.050 1.617 1.00 0.00 C ATOM 0 H VAL A 15 -1.125 -2.592 2.845 1.00 0.00 H new ATOM 0 HA VAL A 15 1.097 -4.378 2.526 1.00 0.00 H new ATOM 0 HB VAL A 15 -1.005 -3.097 0.714 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.476 -4.852 -0.959 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.919 -3.781 -0.682 1.00 0.00 H new ATOM 0 HG13 VAL A 15 0.882 -5.402 0.052 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.038 -5.371 0.883 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.684 -5.901 1.909 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.808 -4.652 2.495 1.00 0.00 H new ATOM 205 N GLY A 16 1.497 -1.512 0.934 1.00 0.00 N ATOM 206 CA GLY A 16 2.555 -0.655 0.311 1.00 0.00 C ATOM 207 C GLY A 16 3.597 -0.273 1.372 1.00 0.00 C ATOM 208 O GLY A 16 4.782 -0.251 1.090 1.00 0.00 O ATOM 0 H GLY A 16 0.566 -1.096 0.948 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.035 -1.190 -0.509 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.107 0.243 -0.113 1.00 0.00 H new ATOM 212 N LEU A 17 3.159 0.018 2.583 1.00 0.00 N ATOM 213 CA LEU A 17 4.109 0.393 3.685 1.00 0.00 C ATOM 214 C LEU A 17 5.086 -0.765 3.954 1.00 0.00 C ATOM 215 O LEU A 17 6.266 -0.543 4.144 1.00 0.00 O ATOM 216 CB LEU A 17 3.234 0.670 4.916 1.00 0.00 C ATOM 217 CG LEU A 17 4.097 1.214 6.064 1.00 0.00 C ATOM 218 CD1 LEU A 17 3.518 2.539 6.570 1.00 0.00 C ATOM 219 CD2 LEU A 17 4.116 0.203 7.215 1.00 0.00 C ATOM 0 H LEU A 17 2.176 0.011 2.854 1.00 0.00 H new ATOM 0 HA LEU A 17 4.711 1.265 3.427 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.455 1.389 4.664 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.733 -0.246 5.229 1.00 0.00 H new ATOM 0 HG LEU A 17 5.111 1.377 5.699 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.135 2.919 7.384 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.504 3.264 5.756 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.502 2.378 6.930 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.729 0.590 8.029 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.099 0.039 7.572 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.534 -0.741 6.864 1.00 0.00 H new ATOM 231 N VAL A 18 4.601 -1.993 3.959 1.00 0.00 N ATOM 232 CA VAL A 18 5.496 -3.175 4.204 1.00 0.00 C ATOM 233 C VAL A 18 6.555 -3.249 3.088 1.00 0.00 C ATOM 234 O VAL A 18 7.721 -3.483 3.351 1.00 0.00 O ATOM 235 CB VAL A 18 4.579 -4.412 4.185 1.00 0.00 C ATOM 236 CG1 VAL A 18 5.415 -5.696 4.212 1.00 0.00 C ATOM 237 CG2 VAL A 18 3.661 -4.396 5.412 1.00 0.00 C ATOM 0 H VAL A 18 3.620 -2.225 3.803 1.00 0.00 H new ATOM 0 HA VAL A 18 6.027 -3.107 5.153 1.00 0.00 H new ATOM 0 HB VAL A 18 3.984 -4.385 3.272 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.753 -6.562 4.198 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.067 -5.724 3.339 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.021 -5.717 5.118 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.014 -5.273 5.394 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.266 -4.410 6.319 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.049 -3.494 5.397 1.00 0.00 H new ATOM 247 N LEU A 19 6.150 -3.036 1.854 1.00 0.00 N ATOM 248 CA LEU A 19 7.118 -3.075 0.709 1.00 0.00 C ATOM 249 C LEU A 19 8.158 -1.952 0.862 1.00 0.00 C ATOM 250 O LEU A 19 9.286 -2.092 0.432 1.00 0.00 O ATOM 251 CB LEU A 19 6.277 -2.870 -0.563 1.00 0.00 C ATOM 252 CG LEU A 19 6.699 -3.853 -1.668 1.00 0.00 C ATOM 253 CD1 LEU A 19 8.153 -3.601 -2.080 1.00 0.00 C ATOM 254 CD2 LEU A 19 6.553 -5.296 -1.173 1.00 0.00 C ATOM 0 H LEU A 19 5.185 -2.836 1.591 1.00 0.00 H new ATOM 0 HA LEU A 19 7.665 -4.017 0.671 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.221 -3.009 -0.331 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.393 -1.846 -0.919 1.00 0.00 H new ATOM 0 HG LEU A 19 6.052 -3.699 -2.531 1.00 0.00 H new ATOM 0 HD11 LEU A 19 8.437 -4.305 -2.863 1.00 0.00 H new ATOM 0 HD12 LEU A 19 8.254 -2.582 -2.454 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.805 -3.737 -1.217 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.854 -5.984 -1.963 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.187 -5.447 -0.299 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.514 -5.485 -0.904 1.00 0.00 H new ATOM 266 N LEU A 20 7.781 -0.851 1.475 1.00 0.00 N ATOM 267 CA LEU A 20 8.726 0.293 1.679 1.00 0.00 C ATOM 268 C LEU A 20 9.739 -0.070 2.776 1.00 0.00 C ATOM 269 O LEU A 20 10.928 0.129 2.615 1.00 0.00 O ATOM 270 CB LEU A 20 7.840 1.474 2.113 1.00 0.00 C ATOM 271 CG LEU A 20 8.446 2.820 1.686 1.00 0.00 C ATOM 272 CD1 LEU A 20 9.780 3.056 2.401 1.00 0.00 C ATOM 273 CD2 LEU A 20 8.663 2.843 0.168 1.00 0.00 C ATOM 0 H LEU A 20 6.844 -0.697 1.847 1.00 0.00 H new ATOM 0 HA LEU A 20 9.297 0.535 0.783 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.848 1.366 1.675 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.715 1.457 3.196 1.00 0.00 H new ATOM 0 HG LEU A 20 7.752 3.614 1.961 1.00 0.00 H new ATOM 0 HD11 LEU A 20 10.196 4.013 2.088 1.00 0.00 H new ATOM 0 HD12 LEU A 20 9.618 3.066 3.479 1.00 0.00 H new ATOM 0 HD13 LEU A 20 10.476 2.257 2.146 1.00 0.00 H new ATOM 0 HD21 LEU A 20 9.093 3.801 -0.124 1.00 0.00 H new ATOM 0 HD22 LEU A 20 9.343 2.039 -0.115 1.00 0.00 H new ATOM 0 HD23 LEU A 20 7.708 2.705 -0.338 1.00 0.00 H new ATOM 285 N THR A 21 9.274 -0.605 3.882 1.00 0.00 N ATOM 286 CA THR A 21 10.200 -0.994 4.996 1.00 0.00 C ATOM 287 C THR A 21 11.083 -2.172 4.549 1.00 0.00 C ATOM 288 O THR A 21 12.250 -2.239 4.889 1.00 0.00 O ATOM 289 CB THR A 21 9.295 -1.398 6.172 1.00 0.00 C ATOM 290 OG1 THR A 21 8.431 -0.314 6.508 1.00 0.00 O ATOM 291 CG2 THR A 21 10.148 -1.774 7.388 1.00 0.00 C ATOM 0 H THR A 21 8.287 -0.790 4.062 1.00 0.00 H new ATOM 0 HA THR A 21 10.868 -0.181 5.280 1.00 0.00 H new ATOM 0 HB THR A 21 8.696 -2.260 5.878 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.678 -0.290 5.881 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.497 -2.058 8.215 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.797 -2.612 7.132 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.757 -0.920 7.683 1.00 0.00 H new ATOM 299 N LEU A 22 10.533 -3.091 3.785 1.00 0.00 N ATOM 300 CA LEU A 22 11.326 -4.261 3.301 1.00 0.00 C ATOM 301 C LEU A 22 11.649 -4.090 1.806 1.00 0.00 C ATOM 302 O LEU A 22 11.477 -4.999 1.013 1.00 0.00 O ATOM 303 CB LEU A 22 10.438 -5.487 3.556 1.00 0.00 C ATOM 304 CG LEU A 22 10.862 -6.171 4.861 1.00 0.00 C ATOM 305 CD1 LEU A 22 9.627 -6.695 5.597 1.00 0.00 C ATOM 306 CD2 LEU A 22 11.796 -7.342 4.544 1.00 0.00 C ATOM 0 H LEU A 22 9.561 -3.076 3.476 1.00 0.00 H new ATOM 0 HA LEU A 22 12.283 -4.363 3.813 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.393 -5.184 3.616 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.520 -6.187 2.724 1.00 0.00 H new ATOM 0 HG LEU A 22 11.380 -5.448 5.492 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.934 -7.180 6.524 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.960 -5.864 5.826 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.106 -7.415 4.966 1.00 0.00 H new ATOM 0 HD21 LEU A 22 12.098 -7.828 5.472 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.277 -8.060 3.910 1.00 0.00 H new ATOM 0 HD23 LEU A 22 12.680 -6.972 4.024 1.00 0.00 H new ATOM 318 N SER A 23 12.121 -2.927 1.419 1.00 0.00 N ATOM 319 CA SER A 23 12.466 -2.679 -0.018 1.00 0.00 C ATOM 320 C SER A 23 13.949 -2.999 -0.265 1.00 0.00 C ATOM 321 O SER A 23 14.783 -2.666 0.557 1.00 0.00 O ATOM 322 CB SER A 23 12.186 -1.191 -0.273 1.00 0.00 C ATOM 323 OG SER A 23 12.901 -0.390 0.665 1.00 0.00 O ATOM 0 H SER A 23 12.283 -2.135 2.041 1.00 0.00 H new ATOM 0 HA SER A 23 11.881 -3.310 -0.688 1.00 0.00 H new ATOM 0 HB2 SER A 23 12.481 -0.926 -1.288 1.00 0.00 H new ATOM 0 HB3 SER A 23 11.117 -0.995 -0.190 1.00 0.00 H new ATOM 0 HG SER A 23 12.306 -0.141 1.403 1.00 0.00 H new ATOM 329 N PRO A 24 14.240 -3.631 -1.385 1.00 0.00 N ATOM 330 CA PRO A 24 15.650 -3.984 -1.722 1.00 0.00 C ATOM 331 C PRO A 24 16.453 -2.713 -2.037 1.00 0.00 C ATOM 332 O PRO A 24 16.022 -1.877 -2.812 1.00 0.00 O ATOM 333 CB PRO A 24 15.514 -4.884 -2.950 1.00 0.00 C ATOM 334 CG PRO A 24 14.212 -4.492 -3.566 1.00 0.00 C ATOM 335 CD PRO A 24 13.310 -4.074 -2.438 1.00 0.00 C ATOM 0 HA PRO A 24 16.181 -4.478 -0.909 1.00 0.00 H new ATOM 0 HB2 PRO A 24 16.341 -4.734 -3.644 1.00 0.00 H new ATOM 0 HB3 PRO A 24 15.519 -5.938 -2.671 1.00 0.00 H new ATOM 0 HG2 PRO A 24 14.349 -3.675 -4.275 1.00 0.00 H new ATOM 0 HG3 PRO A 24 13.779 -5.325 -4.120 1.00 0.00 H new ATOM 0 HD2 PRO A 24 12.638 -3.271 -2.741 1.00 0.00 H new ATOM 0 HD3 PRO A 24 12.686 -4.901 -2.098 1.00 0.00 H new ATOM 343 N HIS A 25 17.611 -2.566 -1.439 1.00 0.00 N ATOM 344 CA HIS A 25 18.453 -1.355 -1.689 1.00 0.00 C ATOM 345 C HIS A 25 19.948 -1.712 -1.620 1.00 0.00 C ATOM 346 O HIS A 25 20.653 -1.315 -0.708 1.00 0.00 O ATOM 347 CB HIS A 25 18.056 -0.358 -0.591 1.00 0.00 C ATOM 348 CG HIS A 25 18.148 1.045 -1.127 1.00 0.00 C ATOM 349 ND1 HIS A 25 19.357 1.628 -1.475 1.00 0.00 N ATOM 350 CD2 HIS A 25 17.188 1.994 -1.381 1.00 0.00 C ATOM 351 CE1 HIS A 25 19.096 2.871 -1.915 1.00 0.00 C ATOM 352 NE2 HIS A 25 17.790 3.146 -1.878 1.00 0.00 N ATOM 0 H HIS A 25 18.011 -3.238 -0.784 1.00 0.00 H new ATOM 0 HA HIS A 25 18.292 -0.935 -2.682 1.00 0.00 H new ATOM 0 HB2 HIS A 25 17.041 -0.562 -0.250 1.00 0.00 H new ATOM 0 HB3 HIS A 25 18.711 -0.472 0.272 1.00 0.00 H new ATOM 0 HD2 HIS A 25 16.128 1.866 -1.220 1.00 0.00 H new ATOM 0 HE1 HIS A 25 19.851 3.563 -2.257 1.00 0.00 H new ATOM 0 HE2 HIS A 25 17.332 4.014 -2.155 1.00 0.00 H new ATOM 360 N TYR A 26 20.429 -2.458 -2.589 1.00 0.00 N ATOM 361 CA TYR A 26 21.878 -2.858 -2.614 1.00 0.00 C ATOM 362 C TYR A 26 22.780 -1.613 -2.589 1.00 0.00 C ATOM 363 O TYR A 26 23.811 -1.609 -1.942 1.00 0.00 O ATOM 364 CB TYR A 26 22.080 -3.639 -3.920 1.00 0.00 C ATOM 365 CG TYR A 26 22.172 -5.119 -3.625 1.00 0.00 C ATOM 366 CD1 TYR A 26 21.009 -5.899 -3.581 1.00 0.00 C ATOM 367 CD2 TYR A 26 23.420 -5.711 -3.397 1.00 0.00 C ATOM 368 CE1 TYR A 26 21.095 -7.268 -3.308 1.00 0.00 C ATOM 369 CE2 TYR A 26 23.505 -7.082 -3.124 1.00 0.00 C ATOM 370 CZ TYR A 26 22.343 -7.861 -3.080 1.00 0.00 C ATOM 371 OH TYR A 26 22.427 -9.211 -2.812 1.00 0.00 O ATOM 0 H TYR A 26 19.876 -2.810 -3.371 1.00 0.00 H new ATOM 0 HA TYR A 26 22.139 -3.461 -1.744 1.00 0.00 H new ATOM 0 HB2 TYR A 26 21.251 -3.446 -4.601 1.00 0.00 H new ATOM 0 HB3 TYR A 26 22.988 -3.302 -4.419 1.00 0.00 H new ATOM 0 HD1 TYR A 26 20.046 -5.443 -3.758 1.00 0.00 H new ATOM 0 HD2 TYR A 26 24.317 -5.111 -3.432 1.00 0.00 H new ATOM 0 HE1 TYR A 26 20.198 -7.868 -3.273 1.00 0.00 H new ATOM 0 HE2 TYR A 26 24.468 -7.538 -2.947 1.00 0.00 H new ATOM 0 HH TYR A 26 23.365 -9.460 -2.680 1.00 0.00 H new ATOM 381 N LYS A 27 22.390 -0.568 -3.282 1.00 0.00 N ATOM 382 CA LYS A 27 23.198 0.689 -3.310 1.00 0.00 C ATOM 383 C LYS A 27 22.262 1.905 -3.273 1.00 0.00 C ATOM 384 O LYS A 27 21.397 2.002 -4.132 1.00 0.00 O ATOM 385 CB LYS A 27 23.993 0.636 -4.622 1.00 0.00 C ATOM 386 CG LYS A 27 25.217 -0.268 -4.447 1.00 0.00 C ATOM 387 CD LYS A 27 25.938 -0.429 -5.788 1.00 0.00 C ATOM 388 CE LYS A 27 27.170 -1.328 -5.607 1.00 0.00 C ATOM 389 NZ LYS A 27 26.700 -2.725 -5.850 1.00 0.00 N ATOM 390 OXT LYS A 27 22.423 2.716 -2.379 1.00 0.00 O ATOM 0 H LYS A 27 21.534 -0.535 -3.836 1.00 0.00 H new ATOM 0 HA LYS A 27 23.866 0.777 -2.453 1.00 0.00 H new ATOM 0 HB2 LYS A 27 23.362 0.258 -5.426 1.00 0.00 H new ATOM 0 HB3 LYS A 27 24.308 1.639 -4.909 1.00 0.00 H new ATOM 0 HG2 LYS A 27 25.895 0.161 -3.708 1.00 0.00 H new ATOM 0 HG3 LYS A 27 24.909 -1.243 -4.070 1.00 0.00 H new ATOM 0 HD2 LYS A 27 25.263 -0.864 -6.525 1.00 0.00 H new ATOM 0 HD3 LYS A 27 26.240 0.546 -6.169 1.00 0.00 H new ATOM 0 HE2 LYS A 27 27.959 -1.054 -6.308 1.00 0.00 H new ATOM 0 HE3 LYS A 27 27.584 -1.225 -4.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 27.497 -3.384 -5.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 25.956 -2.965 -5.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 26.319 -2.800 -6.815 1.00 0.00 H new TER 404 LYS A 27