USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 233 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 GLU N :NH3+ -118:sc= 0.091 (180deg=-0.012) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl -166:sc= 0 (180deg=-0.393) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= -0.3 X(o=-0.3,f=-0.13) USER MOD Single : A 22 LYS NZ :NH3+ 159:sc= 0 (180deg=-0.00605) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.00462 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 12.453 5.022 2.121 1.00 0.00 N ATOM 2 CA GLU A 1 11.337 5.412 3.039 1.00 0.00 C ATOM 3 C GLU A 1 10.193 4.390 2.950 1.00 0.00 C ATOM 4 O GLU A 1 10.327 3.348 2.333 1.00 0.00 O ATOM 5 CB GLU A 1 10.877 6.790 2.547 1.00 0.00 C ATOM 6 CG GLU A 1 11.870 7.861 3.013 1.00 0.00 C ATOM 7 CD GLU A 1 11.185 8.805 4.004 1.00 0.00 C ATOM 8 OE1 GLU A 1 11.209 8.510 5.188 1.00 0.00 O ATOM 9 OE2 GLU A 1 10.649 9.809 3.563 1.00 0.00 O ATOM 0 H1 GLU A 1 13.313 4.841 2.677 1.00 0.00 H new ATOM 0 H2 GLU A 1 12.190 4.161 1.601 1.00 0.00 H new ATOM 0 H3 GLU A 1 12.633 5.793 1.446 1.00 0.00 H new ATOM 0 HA GLU A 1 11.651 5.441 4.082 1.00 0.00 H new ATOM 0 HB2 GLU A 1 10.806 6.794 1.459 1.00 0.00 H new ATOM 0 HB3 GLU A 1 9.881 7.011 2.932 1.00 0.00 H new ATOM 0 HG2 GLU A 1 12.734 7.390 3.483 1.00 0.00 H new ATOM 0 HG3 GLU A 1 12.240 8.424 2.156 1.00 0.00 H new ATOM 18 N CYS A 2 9.073 4.678 3.569 1.00 0.00 N ATOM 19 CA CYS A 2 7.919 3.722 3.529 1.00 0.00 C ATOM 20 C CYS A 2 7.426 3.524 2.086 1.00 0.00 C ATOM 21 O CYS A 2 7.686 4.333 1.213 1.00 0.00 O ATOM 22 CB CYS A 2 6.832 4.367 4.394 1.00 0.00 C ATOM 23 SG CYS A 2 6.439 6.018 3.760 1.00 0.00 S ATOM 0 H CYS A 2 8.907 5.533 4.100 1.00 0.00 H new ATOM 0 HA CYS A 2 8.196 2.734 3.898 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.937 3.745 4.393 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.171 4.436 5.428 1.00 0.00 H new ATOM 28 N ARG A 3 6.726 2.444 1.831 1.00 0.00 N ATOM 29 CA ARG A 3 6.223 2.172 0.446 1.00 0.00 C ATOM 30 C ARG A 3 4.917 2.934 0.174 1.00 0.00 C ATOM 31 O ARG A 3 4.057 3.041 1.027 1.00 0.00 O ATOM 32 CB ARG A 3 5.987 0.658 0.399 1.00 0.00 C ATOM 33 CG ARG A 3 6.658 0.069 -0.844 1.00 0.00 C ATOM 34 CD ARG A 3 8.009 -0.540 -0.460 1.00 0.00 C ATOM 35 NE ARG A 3 8.779 -0.603 -1.735 1.00 0.00 N ATOM 36 CZ ARG A 3 9.831 0.154 -1.903 1.00 0.00 C ATOM 37 NH1 ARG A 3 9.688 1.398 -2.281 1.00 0.00 N ATOM 38 NH2 ARG A 3 11.027 -0.333 -1.691 1.00 0.00 N ATOM 0 H ARG A 3 6.481 1.737 2.524 1.00 0.00 H new ATOM 0 HA ARG A 3 6.932 2.501 -0.314 1.00 0.00 H new ATOM 0 HB2 ARG A 3 6.389 0.190 1.297 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.918 0.447 0.381 1.00 0.00 H new ATOM 0 HG2 ARG A 3 6.018 -0.693 -1.288 1.00 0.00 H new ATOM 0 HG3 ARG A 3 6.799 0.845 -1.596 1.00 0.00 H new ATOM 0 HD2 ARG A 3 8.522 0.073 0.281 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.886 -1.531 -0.024 1.00 0.00 H new ATOM 0 HE ARG A 3 8.484 -1.238 -2.477 1.00 0.00 H new ATOM 0 HH11 ARG A 3 8.755 1.777 -2.445 1.00 0.00 H new ATOM 0 HH12 ARG A 3 10.509 1.989 -2.412 1.00 0.00 H new ATOM 0 HH21 ARG A 3 11.138 -1.303 -1.395 1.00 0.00 H new ATOM 0 HH22 ARG A 3 11.849 0.257 -1.822 1.00 0.00 H new ATOM 52 N LYS A 4 4.773 3.464 -1.018 1.00 0.00 N ATOM 53 CA LYS A 4 3.535 4.229 -1.374 1.00 0.00 C ATOM 54 C LYS A 4 2.664 3.425 -2.348 1.00 0.00 C ATOM 55 O LYS A 4 2.796 2.221 -2.464 1.00 0.00 O ATOM 56 CB LYS A 4 4.049 5.513 -2.037 1.00 0.00 C ATOM 57 CG LYS A 4 3.408 6.732 -1.369 1.00 0.00 C ATOM 58 CD LYS A 4 3.644 7.973 -2.236 1.00 0.00 C ATOM 59 CE LYS A 4 4.599 8.931 -1.517 1.00 0.00 C ATOM 60 NZ LYS A 4 5.957 8.584 -2.024 1.00 0.00 N ATOM 0 H LYS A 4 5.465 3.399 -1.765 1.00 0.00 H new ATOM 0 HA LYS A 4 2.912 4.436 -0.504 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.134 5.568 -1.952 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.813 5.504 -3.101 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.339 6.567 -1.235 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.834 6.882 -0.377 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.063 7.681 -3.199 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.697 8.473 -2.439 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.351 9.970 -1.734 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.539 8.808 -0.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 6.663 9.201 -1.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 6.169 7.592 -1.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 5.987 8.717 -3.055 1.00 0.00 H new ATOM 74 N MET A 5 1.770 4.093 -3.039 1.00 0.00 N ATOM 75 CA MET A 5 0.867 3.394 -4.013 1.00 0.00 C ATOM 76 C MET A 5 1.671 2.477 -4.944 1.00 0.00 C ATOM 77 O MET A 5 2.653 2.887 -5.534 1.00 0.00 O ATOM 78 CB MET A 5 0.208 4.515 -4.821 1.00 0.00 C ATOM 79 CG MET A 5 -0.941 5.121 -4.015 1.00 0.00 C ATOM 80 SD MET A 5 -2.101 5.944 -5.135 1.00 0.00 S ATOM 81 CE MET A 5 -0.986 7.251 -5.706 1.00 0.00 C ATOM 0 H MET A 5 1.625 5.100 -2.970 1.00 0.00 H new ATOM 0 HA MET A 5 0.138 2.764 -3.504 1.00 0.00 H new ATOM 0 HB2 MET A 5 0.942 5.284 -5.061 1.00 0.00 H new ATOM 0 HB3 MET A 5 -0.165 4.124 -5.768 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.454 4.341 -3.452 1.00 0.00 H new ATOM 0 HG3 MET A 5 -0.552 5.835 -3.289 1.00 0.00 H new ATOM 0 HE1 MET A 5 -1.562 8.024 -6.216 1.00 0.00 H new ATOM 0 HE2 MET A 5 -0.470 7.688 -4.851 1.00 0.00 H new ATOM 0 HE3 MET A 5 -0.254 6.830 -6.395 1.00 0.00 H new ATOM 91 N PHE A 6 1.250 1.239 -5.077 1.00 0.00 N ATOM 92 CA PHE A 6 1.970 0.269 -5.970 1.00 0.00 C ATOM 93 C PHE A 6 3.463 0.209 -5.613 1.00 0.00 C ATOM 94 O PHE A 6 4.314 0.123 -6.479 1.00 0.00 O ATOM 95 CB PHE A 6 1.784 0.802 -7.399 1.00 0.00 C ATOM 96 CG PHE A 6 0.325 1.103 -7.662 1.00 0.00 C ATOM 97 CD1 PHE A 6 -0.631 0.083 -7.574 1.00 0.00 C ATOM 98 CD2 PHE A 6 -0.068 2.403 -7.999 1.00 0.00 C ATOM 99 CE1 PHE A 6 -1.979 0.365 -7.822 1.00 0.00 C ATOM 100 CE2 PHE A 6 -1.415 2.684 -8.247 1.00 0.00 C ATOM 101 CZ PHE A 6 -2.371 1.665 -8.159 1.00 0.00 C ATOM 0 H PHE A 6 0.433 0.856 -4.602 1.00 0.00 H new ATOM 0 HA PHE A 6 1.576 -0.742 -5.861 1.00 0.00 H new ATOM 0 HB2 PHE A 6 2.379 1.705 -7.538 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.146 0.067 -8.118 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.328 -0.921 -7.315 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.669 3.189 -8.068 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -2.717 -0.421 -7.753 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -1.718 3.688 -8.507 1.00 0.00 H new ATOM 0 HZ PHE A 6 -3.411 1.883 -8.351 1.00 0.00 H new ATOM 111 N GLY A 7 3.786 0.255 -4.345 1.00 0.00 N ATOM 112 CA GLY A 7 5.219 0.205 -3.932 1.00 0.00 C ATOM 113 C GLY A 7 5.667 -1.252 -3.787 1.00 0.00 C ATOM 114 O GLY A 7 6.779 -1.601 -4.134 1.00 0.00 O ATOM 0 H GLY A 7 3.117 0.325 -3.578 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.838 0.713 -4.671 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.353 0.732 -2.987 1.00 0.00 H new ATOM 118 N GLY A 8 4.811 -2.104 -3.275 1.00 0.00 N ATOM 119 CA GLY A 8 5.185 -3.538 -3.104 1.00 0.00 C ATOM 120 C GLY A 8 5.376 -3.837 -1.616 1.00 0.00 C ATOM 121 O GLY A 8 6.239 -3.273 -0.969 1.00 0.00 O ATOM 0 H GLY A 8 3.868 -1.865 -2.968 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.408 -4.180 -3.519 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.103 -3.754 -3.651 1.00 0.00 H new ATOM 125 N CYS A 9 4.574 -4.715 -1.070 1.00 0.00 N ATOM 126 CA CYS A 9 4.700 -5.046 0.381 1.00 0.00 C ATOM 127 C CYS A 9 4.106 -6.428 0.683 1.00 0.00 C ATOM 128 O CYS A 9 3.677 -7.141 -0.206 1.00 0.00 O ATOM 129 CB CYS A 9 3.901 -3.958 1.104 1.00 0.00 C ATOM 130 SG CYS A 9 2.221 -3.884 0.432 1.00 0.00 S ATOM 0 H CYS A 9 3.838 -5.217 -1.566 1.00 0.00 H new ATOM 0 HA CYS A 9 5.742 -5.079 0.698 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.866 -4.169 2.173 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.393 -2.993 0.985 1.00 0.00 H new ATOM 135 N SER A 10 4.074 -6.798 1.939 1.00 0.00 N ATOM 136 CA SER A 10 3.503 -8.124 2.331 1.00 0.00 C ATOM 137 C SER A 10 2.573 -7.956 3.541 1.00 0.00 C ATOM 138 O SER A 10 1.487 -8.502 3.575 1.00 0.00 O ATOM 139 CB SER A 10 4.713 -8.989 2.692 1.00 0.00 C ATOM 140 OG SER A 10 4.363 -10.362 2.573 1.00 0.00 O ATOM 0 H SER A 10 4.421 -6.235 2.715 1.00 0.00 H new ATOM 0 HA SER A 10 2.911 -8.574 1.534 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.550 -8.757 2.033 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.039 -8.772 3.709 1.00 0.00 H new ATOM 0 HG SER A 10 5.137 -10.918 2.802 1.00 0.00 H new ATOM 146 N VAL A 11 2.991 -7.199 4.529 1.00 0.00 N ATOM 147 CA VAL A 11 2.134 -6.984 5.739 1.00 0.00 C ATOM 148 C VAL A 11 1.684 -5.517 5.816 1.00 0.00 C ATOM 149 O VAL A 11 2.250 -4.651 5.174 1.00 0.00 O ATOM 150 CB VAL A 11 3.016 -7.350 6.946 1.00 0.00 C ATOM 151 CG1 VAL A 11 3.349 -8.845 6.907 1.00 0.00 C ATOM 152 CG2 VAL A 11 4.322 -6.542 6.918 1.00 0.00 C ATOM 0 H VAL A 11 3.891 -6.720 4.549 1.00 0.00 H new ATOM 0 HA VAL A 11 1.230 -7.592 5.711 1.00 0.00 H new ATOM 0 HB VAL A 11 2.470 -7.116 7.860 1.00 0.00 H new ATOM 0 HG11 VAL A 11 3.974 -9.101 7.763 1.00 0.00 H new ATOM 0 HG12 VAL A 11 2.426 -9.424 6.945 1.00 0.00 H new ATOM 0 HG13 VAL A 11 3.884 -9.075 5.986 1.00 0.00 H new ATOM 0 HG21 VAL A 11 4.935 -6.812 7.778 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.867 -6.763 6.000 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.092 -5.477 6.956 1.00 0.00 H new ATOM 162 N ASP A 12 0.661 -5.239 6.593 1.00 0.00 N ATOM 163 CA ASP A 12 0.154 -3.834 6.716 1.00 0.00 C ATOM 164 C ASP A 12 1.270 -2.876 7.156 1.00 0.00 C ATOM 165 O ASP A 12 1.265 -1.712 6.808 1.00 0.00 O ATOM 166 CB ASP A 12 -0.946 -3.890 7.780 1.00 0.00 C ATOM 167 CG ASP A 12 -2.299 -4.089 7.097 1.00 0.00 C ATOM 168 OD1 ASP A 12 -2.680 -5.231 6.902 1.00 0.00 O ATOM 169 OD2 ASP A 12 -2.930 -3.096 6.775 1.00 0.00 O ATOM 0 H ASP A 12 0.154 -5.928 7.149 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.215 -3.462 5.760 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -0.753 -4.706 8.476 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -0.952 -2.969 8.363 1.00 0.00 H new ATOM 174 N SER A 13 2.224 -3.357 7.915 1.00 0.00 N ATOM 175 CA SER A 13 3.340 -2.472 8.371 1.00 0.00 C ATOM 176 C SER A 13 4.465 -2.468 7.330 1.00 0.00 C ATOM 177 O SER A 13 5.597 -2.816 7.614 1.00 0.00 O ATOM 178 CB SER A 13 3.814 -3.076 9.695 1.00 0.00 C ATOM 179 OG SER A 13 2.950 -2.653 10.744 1.00 0.00 O ATOM 0 H SER A 13 2.278 -4.323 8.238 1.00 0.00 H new ATOM 0 HA SER A 13 3.027 -1.436 8.496 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.819 -4.164 9.630 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.837 -2.764 9.904 1.00 0.00 H new ATOM 0 HG SER A 13 3.251 -3.040 11.592 1.00 0.00 H new ATOM 185 N ASP A 14 4.151 -2.072 6.122 1.00 0.00 N ATOM 186 CA ASP A 14 5.182 -2.033 5.041 1.00 0.00 C ATOM 187 C ASP A 14 4.904 -0.872 4.069 1.00 0.00 C ATOM 188 O ASP A 14 5.422 -0.847 2.967 1.00 0.00 O ATOM 189 CB ASP A 14 5.039 -3.378 4.326 1.00 0.00 C ATOM 190 CG ASP A 14 6.390 -3.809 3.748 1.00 0.00 C ATOM 191 OD1 ASP A 14 7.187 -4.351 4.497 1.00 0.00 O ATOM 192 OD2 ASP A 14 6.603 -3.592 2.566 1.00 0.00 O ATOM 0 H ASP A 14 3.219 -1.772 5.837 1.00 0.00 H new ATOM 0 HA ASP A 14 6.187 -1.875 5.432 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.675 -4.133 5.023 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.301 -3.298 3.528 1.00 0.00 H new ATOM 197 N CYS A 15 4.094 0.090 4.463 1.00 0.00 N ATOM 198 CA CYS A 15 3.792 1.243 3.553 1.00 0.00 C ATOM 199 C CYS A 15 3.721 2.549 4.355 1.00 0.00 C ATOM 200 O CYS A 15 3.997 2.577 5.541 1.00 0.00 O ATOM 201 CB CYS A 15 2.421 0.937 2.935 1.00 0.00 C ATOM 202 SG CYS A 15 2.354 -0.781 2.359 1.00 0.00 S ATOM 0 H CYS A 15 3.632 0.124 5.372 1.00 0.00 H new ATOM 0 HA CYS A 15 4.564 1.365 2.793 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.636 1.111 3.671 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.232 1.614 2.102 1.00 0.00 H new ATOM 207 N CYS A 16 3.343 3.630 3.716 1.00 0.00 N ATOM 208 CA CYS A 16 3.241 4.938 4.438 1.00 0.00 C ATOM 209 C CYS A 16 1.853 5.075 5.076 1.00 0.00 C ATOM 210 O CYS A 16 1.085 4.131 5.121 1.00 0.00 O ATOM 211 CB CYS A 16 3.441 6.015 3.364 1.00 0.00 C ATOM 212 SG CYS A 16 4.957 5.690 2.430 1.00 0.00 S ATOM 0 H CYS A 16 3.101 3.663 2.726 1.00 0.00 H new ATOM 0 HA CYS A 16 3.978 5.024 5.237 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.585 6.030 2.689 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.496 6.999 3.830 1.00 0.00 H new ATOM 217 N ALA A 17 1.526 6.242 5.569 1.00 0.00 N ATOM 218 CA ALA A 17 0.193 6.446 6.200 1.00 0.00 C ATOM 219 C ALA A 17 -0.918 6.319 5.150 1.00 0.00 C ATOM 220 O ALA A 17 -0.722 6.631 3.991 1.00 0.00 O ATOM 221 CB ALA A 17 0.230 7.863 6.778 1.00 0.00 C ATOM 0 H ALA A 17 2.129 7.064 5.560 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.013 5.702 6.970 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.722 8.084 7.260 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.034 7.936 7.511 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.405 8.579 5.975 1.00 0.00 H new ATOM 227 N HIS A 18 -2.080 5.859 5.555 1.00 0.00 N ATOM 228 CA HIS A 18 -3.235 5.696 4.605 1.00 0.00 C ATOM 229 C HIS A 18 -2.924 4.652 3.516 1.00 0.00 C ATOM 230 O HIS A 18 -3.582 4.609 2.494 1.00 0.00 O ATOM 231 CB HIS A 18 -3.469 7.080 3.969 1.00 0.00 C ATOM 232 CG HIS A 18 -3.530 8.144 5.036 1.00 0.00 C ATOM 233 ND1 HIS A 18 -4.284 7.998 6.191 1.00 0.00 N ATOM 234 CD2 HIS A 18 -2.934 9.377 5.132 1.00 0.00 C ATOM 235 CE1 HIS A 18 -4.123 9.116 6.923 1.00 0.00 C ATOM 236 NE2 HIS A 18 -3.309 9.988 6.324 1.00 0.00 N ATOM 0 H HIS A 18 -2.282 5.585 6.517 1.00 0.00 H new ATOM 0 HA HIS A 18 -4.120 5.340 5.133 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.666 7.305 3.267 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.398 7.073 3.399 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -2.274 9.807 4.394 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -4.595 9.287 7.879 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -3.023 10.905 6.667 1.00 0.00 H new ATOM 244 N LEU A 19 -1.940 3.810 3.725 1.00 0.00 N ATOM 245 CA LEU A 19 -1.606 2.772 2.702 1.00 0.00 C ATOM 246 C LEU A 19 -1.681 1.375 3.324 1.00 0.00 C ATOM 247 O LEU A 19 -0.893 1.027 4.185 1.00 0.00 O ATOM 248 CB LEU A 19 -0.173 3.084 2.259 1.00 0.00 C ATOM 249 CG LEU A 19 -0.207 4.021 1.054 1.00 0.00 C ATOM 250 CD1 LEU A 19 0.984 4.977 1.114 1.00 0.00 C ATOM 251 CD2 LEU A 19 -0.137 3.199 -0.237 1.00 0.00 C ATOM 0 H LEU A 19 -1.355 3.798 4.560 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.301 2.787 1.862 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.380 3.546 3.077 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.349 2.162 2.002 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.134 4.595 1.069 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.958 5.645 0.253 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.933 5.564 2.031 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.911 4.404 1.101 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.161 3.869 -1.097 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.788 2.623 -0.252 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.988 2.520 -0.282 1.00 0.00 H new ATOM 263 N GLY A 20 -2.625 0.576 2.898 1.00 0.00 N ATOM 264 CA GLY A 20 -2.762 -0.800 3.462 1.00 0.00 C ATOM 265 C GLY A 20 -2.306 -1.830 2.425 1.00 0.00 C ATOM 266 O GLY A 20 -2.773 -1.838 1.302 1.00 0.00 O ATOM 0 H GLY A 20 -3.309 0.818 2.181 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.164 -0.893 4.369 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.798 -0.987 3.743 1.00 0.00 H new ATOM 270 N CYS A 21 -1.401 -2.702 2.799 1.00 0.00 N ATOM 271 CA CYS A 21 -0.915 -3.743 1.839 1.00 0.00 C ATOM 272 C CYS A 21 -2.063 -4.688 1.471 1.00 0.00 C ATOM 273 O CYS A 21 -2.819 -5.120 2.323 1.00 0.00 O ATOM 274 CB CYS A 21 0.186 -4.504 2.582 1.00 0.00 C ATOM 275 SG CYS A 21 1.233 -5.366 1.385 1.00 0.00 S ATOM 0 H CYS A 21 -0.978 -2.738 3.727 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.544 -3.305 0.912 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.785 -3.812 3.174 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.256 -5.219 3.277 1.00 0.00 H new ATOM 280 N LYS A 22 -2.203 -5.007 0.210 1.00 0.00 N ATOM 281 CA LYS A 22 -3.311 -5.920 -0.211 1.00 0.00 C ATOM 282 C LYS A 22 -3.039 -7.356 0.262 1.00 0.00 C ATOM 283 O LYS A 22 -1.956 -7.877 0.067 1.00 0.00 O ATOM 284 CB LYS A 22 -3.332 -5.854 -1.739 1.00 0.00 C ATOM 285 CG LYS A 22 -4.218 -4.687 -2.183 1.00 0.00 C ATOM 286 CD LYS A 22 -5.499 -5.230 -2.822 1.00 0.00 C ATOM 287 CE LYS A 22 -6.587 -4.153 -2.781 1.00 0.00 C ATOM 288 NZ LYS A 22 -7.229 -4.293 -1.442 1.00 0.00 N ATOM 0 H LYS A 22 -1.601 -4.677 -0.545 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.266 -5.623 0.222 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.320 -5.724 -2.123 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.711 -6.790 -2.150 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.464 -4.058 -1.327 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.682 -4.060 -2.895 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.306 -5.528 -3.853 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.834 -6.121 -2.290 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.161 -3.158 -2.911 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.312 -4.296 -3.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.714 -3.407 -1.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.920 -5.070 -1.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.502 -4.500 -0.728 1.00 0.00 H new ATOM 302 N PRO A 23 -4.043 -7.953 0.867 1.00 0.00 N ATOM 303 CA PRO A 23 -3.917 -9.348 1.368 1.00 0.00 C ATOM 304 C PRO A 23 -3.848 -10.339 0.196 1.00 0.00 C ATOM 305 O PRO A 23 -3.083 -11.284 0.223 1.00 0.00 O ATOM 306 CB PRO A 23 -5.186 -9.551 2.194 1.00 0.00 C ATOM 307 CG PRO A 23 -6.170 -8.572 1.639 1.00 0.00 C ATOM 308 CD PRO A 23 -5.377 -7.394 1.137 1.00 0.00 C ATOM 0 HA PRO A 23 -3.011 -9.514 1.950 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.554 -10.573 2.107 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -5.001 -9.368 3.253 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.748 -9.021 0.831 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -6.880 -8.261 2.405 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -5.821 -6.968 0.237 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -5.333 -6.597 1.879 1.00 0.00 H new ATOM 316 N THR A 24 -4.634 -10.125 -0.834 1.00 0.00 N ATOM 317 CA THR A 24 -4.603 -11.052 -2.009 1.00 0.00 C ATOM 318 C THR A 24 -3.332 -10.808 -2.831 1.00 0.00 C ATOM 319 O THR A 24 -2.575 -11.720 -3.102 1.00 0.00 O ATOM 320 CB THR A 24 -5.852 -10.718 -2.840 1.00 0.00 C ATOM 321 OG1 THR A 24 -6.970 -10.539 -1.980 1.00 0.00 O ATOM 322 CG2 THR A 24 -6.137 -11.862 -3.816 1.00 0.00 C ATOM 0 H THR A 24 -5.293 -9.351 -0.911 1.00 0.00 H new ATOM 0 HA THR A 24 -4.598 -12.098 -1.702 1.00 0.00 H new ATOM 0 HB THR A 24 -5.677 -9.798 -3.397 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.763 -10.325 -2.515 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.023 -11.625 -4.405 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.283 -11.994 -4.481 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.308 -12.782 -3.258 1.00 0.00 H new ATOM 330 N LEU A 25 -3.093 -9.579 -3.221 1.00 0.00 N ATOM 331 CA LEU A 25 -1.871 -9.264 -4.021 1.00 0.00 C ATOM 332 C LEU A 25 -0.703 -8.914 -3.080 1.00 0.00 C ATOM 333 O LEU A 25 -0.557 -9.512 -2.029 1.00 0.00 O ATOM 334 CB LEU A 25 -2.280 -8.077 -4.903 1.00 0.00 C ATOM 335 CG LEU A 25 -3.061 -8.592 -6.118 1.00 0.00 C ATOM 336 CD1 LEU A 25 -4.557 -8.625 -5.797 1.00 0.00 C ATOM 337 CD2 LEU A 25 -2.814 -7.668 -7.315 1.00 0.00 C ATOM 0 H LEU A 25 -3.694 -8.780 -3.019 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.525 -10.102 -4.627 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.892 -7.379 -4.332 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.395 -7.531 -5.230 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.724 -9.600 -6.361 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.107 -8.992 -6.664 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.733 -9.287 -4.949 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.898 -7.620 -5.549 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.369 -8.035 -8.178 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.147 -6.659 -7.071 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.749 -7.652 -7.549 1.00 0.00 H new ATOM 349 N LYS A 26 0.139 -7.969 -3.440 1.00 0.00 N ATOM 350 CA LYS A 26 1.291 -7.615 -2.556 1.00 0.00 C ATOM 351 C LYS A 26 1.734 -6.166 -2.805 1.00 0.00 C ATOM 352 O LYS A 26 2.888 -5.900 -3.081 1.00 0.00 O ATOM 353 CB LYS A 26 2.402 -8.598 -2.948 1.00 0.00 C ATOM 354 CG LYS A 26 2.630 -9.603 -1.815 1.00 0.00 C ATOM 355 CD LYS A 26 2.830 -11.002 -2.406 1.00 0.00 C ATOM 356 CE LYS A 26 4.043 -11.671 -1.750 1.00 0.00 C ATOM 357 NZ LYS A 26 3.650 -13.099 -1.568 1.00 0.00 N ATOM 0 H LYS A 26 0.075 -7.432 -4.305 1.00 0.00 H new ATOM 0 HA LYS A 26 1.038 -7.684 -1.498 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.129 -9.124 -3.863 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.324 -8.055 -3.156 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.503 -9.316 -1.230 1.00 0.00 H new ATOM 0 HG3 LYS A 26 1.777 -9.602 -1.136 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.938 -11.607 -2.245 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.978 -10.934 -3.484 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.929 -11.583 -2.379 1.00 0.00 H new ATOM 0 HE3 LYS A 26 4.282 -11.203 -0.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 4.432 -13.620 -1.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.808 -13.153 -0.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 3.435 -13.521 -2.494 1.00 0.00 H new ATOM 371 N TYR A 27 0.826 -5.229 -2.702 1.00 0.00 N ATOM 372 CA TYR A 27 1.196 -3.796 -2.925 1.00 0.00 C ATOM 373 C TYR A 27 0.365 -2.882 -2.012 1.00 0.00 C ATOM 374 O TYR A 27 -0.733 -3.222 -1.611 1.00 0.00 O ATOM 375 CB TYR A 27 0.917 -3.526 -4.411 1.00 0.00 C ATOM 376 CG TYR A 27 -0.568 -3.403 -4.670 1.00 0.00 C ATOM 377 CD1 TYR A 27 -1.346 -4.554 -4.852 1.00 0.00 C ATOM 378 CD2 TYR A 27 -1.163 -2.138 -4.740 1.00 0.00 C ATOM 379 CE1 TYR A 27 -2.716 -4.437 -5.103 1.00 0.00 C ATOM 380 CE2 TYR A 27 -2.534 -2.021 -4.989 1.00 0.00 C ATOM 381 CZ TYR A 27 -3.312 -3.171 -5.171 1.00 0.00 C ATOM 382 OH TYR A 27 -4.665 -3.058 -5.421 1.00 0.00 O ATOM 0 H TYR A 27 -0.155 -5.393 -2.474 1.00 0.00 H new ATOM 0 HA TYR A 27 2.240 -3.595 -2.684 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.421 -2.610 -4.719 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.329 -4.334 -5.015 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.888 -5.530 -4.798 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.562 -1.251 -4.602 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.316 -5.324 -5.245 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.992 -1.045 -5.041 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.917 -2.111 -5.434 1.00 0.00 H new ATOM 392 N CYS A 28 0.891 -1.731 -1.671 1.00 0.00 N ATOM 393 CA CYS A 28 0.140 -0.798 -0.767 1.00 0.00 C ATOM 394 C CYS A 28 -0.966 -0.068 -1.536 1.00 0.00 C ATOM 395 O CYS A 28 -0.831 0.225 -2.711 1.00 0.00 O ATOM 396 CB CYS A 28 1.172 0.212 -0.250 1.00 0.00 C ATOM 397 SG CYS A 28 2.641 -0.651 0.364 1.00 0.00 S ATOM 0 H CYS A 28 1.805 -1.396 -1.977 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.339 -1.342 0.047 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.452 0.898 -1.050 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.735 0.813 0.547 1.00 0.00 H new ATOM 402 N ALA A 29 -2.056 0.230 -0.873 1.00 0.00 N ATOM 403 CA ALA A 29 -3.182 0.946 -1.547 1.00 0.00 C ATOM 404 C ALA A 29 -3.502 2.252 -0.810 1.00 0.00 C ATOM 405 O ALA A 29 -4.054 2.242 0.276 1.00 0.00 O ATOM 406 CB ALA A 29 -4.365 -0.022 -1.464 1.00 0.00 C ATOM 0 H ALA A 29 -2.214 0.007 0.110 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.944 1.217 -2.576 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.237 0.428 -1.938 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.112 -0.950 -1.976 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.589 -0.234 -0.419 1.00 0.00 H new ATOM 412 N TRP A 30 -3.161 3.376 -1.394 1.00 0.00 N ATOM 413 CA TRP A 30 -3.452 4.685 -0.730 1.00 0.00 C ATOM 414 C TRP A 30 -4.960 4.957 -0.761 1.00 0.00 C ATOM 415 O TRP A 30 -5.545 5.128 -1.814 1.00 0.00 O ATOM 416 CB TRP A 30 -2.701 5.738 -1.554 1.00 0.00 C ATOM 417 CG TRP A 30 -3.013 7.109 -1.033 1.00 0.00 C ATOM 418 CD1 TRP A 30 -4.021 7.900 -1.473 1.00 0.00 C ATOM 419 CD2 TRP A 30 -2.333 7.861 0.013 1.00 0.00 C ATOM 420 NE1 TRP A 30 -4.005 9.085 -0.760 1.00 0.00 N ATOM 421 CE2 TRP A 30 -2.982 9.109 0.166 1.00 0.00 C ATOM 422 CE3 TRP A 30 -1.228 7.584 0.836 1.00 0.00 C ATOM 423 CZ2 TRP A 30 -2.548 10.049 1.103 1.00 0.00 C ATOM 424 CZ3 TRP A 30 -0.789 8.527 1.779 1.00 0.00 C ATOM 425 CH2 TRP A 30 -1.447 9.756 1.912 1.00 0.00 C ATOM 0 H TRP A 30 -2.695 3.443 -2.299 1.00 0.00 H new ATOM 0 HA TRP A 30 -3.139 4.696 0.314 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -1.628 5.555 -1.503 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -2.987 5.664 -2.603 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -4.723 7.646 -2.254 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -4.668 9.847 -0.901 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -0.713 6.639 0.742 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -3.059 10.995 1.202 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 0.062 8.303 2.406 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -1.104 10.477 2.639 1.00 0.00 H new ATOM 436 N ASP A 31 -5.589 5.004 0.387 1.00 0.00 N ATOM 437 CA ASP A 31 -7.059 5.272 0.425 1.00 0.00 C ATOM 438 C ASP A 31 -7.344 6.531 1.253 1.00 0.00 C ATOM 439 O ASP A 31 -8.234 6.560 2.083 1.00 0.00 O ATOM 440 CB ASP A 31 -7.679 4.029 1.072 1.00 0.00 C ATOM 441 CG ASP A 31 -9.004 3.700 0.377 1.00 0.00 C ATOM 442 OD1 ASP A 31 -8.966 3.020 -0.636 1.00 0.00 O ATOM 443 OD2 ASP A 31 -10.033 4.133 0.868 1.00 0.00 O ATOM 0 H ASP A 31 -5.149 4.869 1.297 1.00 0.00 H new ATOM 0 HA ASP A 31 -7.475 5.451 -0.566 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -6.995 3.184 0.992 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -7.847 4.204 2.135 1.00 0.00 H new ATOM 448 N GLY A 32 -6.593 7.575 1.015 1.00 0.00 N ATOM 449 CA GLY A 32 -6.798 8.852 1.764 1.00 0.00 C ATOM 450 C GLY A 32 -7.724 9.769 0.964 1.00 0.00 C ATOM 451 O GLY A 32 -8.615 10.392 1.511 1.00 0.00 O ATOM 0 H GLY A 32 -5.840 7.598 0.328 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.230 8.646 2.743 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.840 9.344 1.935 1.00 0.00 H new ATOM 455 N THR A 33 -7.521 9.851 -0.328 1.00 0.00 N ATOM 456 CA THR A 33 -8.388 10.723 -1.180 1.00 0.00 C ATOM 457 C THR A 33 -9.827 10.188 -1.208 1.00 0.00 C ATOM 458 O THR A 33 -10.769 10.940 -1.377 1.00 0.00 O ATOM 459 CB THR A 33 -7.764 10.662 -2.579 1.00 0.00 C ATOM 460 OG1 THR A 33 -6.449 11.200 -2.532 1.00 0.00 O ATOM 461 CG2 THR A 33 -8.611 11.473 -3.562 1.00 0.00 C ATOM 0 H THR A 33 -6.789 9.349 -0.831 1.00 0.00 H new ATOM 0 HA THR A 33 -8.440 11.743 -0.800 1.00 0.00 H new ATOM 0 HB THR A 33 -7.725 9.624 -2.911 1.00 0.00 H new ATOM 0 HG1 THR A 33 -6.047 11.161 -3.425 1.00 0.00 H new ATOM 0 HG21 THR A 33 -8.162 11.426 -4.554 1.00 0.00 H new ATOM 0 HG22 THR A 33 -9.619 11.061 -3.600 1.00 0.00 H new ATOM 0 HG23 THR A 33 -8.656 12.511 -3.233 1.00 0.00 H new ATOM 469 N PHE A 34 -9.999 8.899 -1.042 1.00 0.00 N ATOM 470 CA PHE A 34 -11.374 8.306 -1.058 1.00 0.00 C ATOM 471 C PHE A 34 -12.243 8.938 0.041 1.00 0.00 C ATOM 472 O PHE A 34 -11.741 9.125 1.138 1.00 0.00 O ATOM 473 CB PHE A 34 -11.173 6.812 -0.782 1.00 0.00 C ATOM 474 CG PHE A 34 -10.722 6.110 -2.045 1.00 0.00 C ATOM 475 CD1 PHE A 34 -9.358 6.018 -2.347 1.00 0.00 C ATOM 476 CD2 PHE A 34 -11.669 5.546 -2.909 1.00 0.00 C ATOM 477 CE1 PHE A 34 -8.941 5.364 -3.513 1.00 0.00 C ATOM 478 CE2 PHE A 34 -11.252 4.892 -4.074 1.00 0.00 C ATOM 479 CZ PHE A 34 -9.889 4.801 -4.376 1.00 0.00 C ATOM 480 OXT PHE A 34 -13.396 9.224 -0.237 1.00 0.00 O ATOM 0 H PHE A 34 -9.244 8.229 -0.896 1.00 0.00 H new ATOM 0 HA PHE A 34 -11.881 8.482 -2.007 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -10.431 6.675 0.005 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -12.103 6.371 -0.423 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -8.627 6.452 -1.680 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -12.721 5.616 -2.676 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -7.889 5.294 -3.746 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -11.983 4.457 -4.740 1.00 0.00 H new ATOM 0 HZ PHE A 34 -9.568 4.296 -5.275 1.00 0.00 H new TER 490 PHE A 34