USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 222 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 149:sc= -0.656 (180deg=-1.8!) USER MOD Single : A 13 SER OG : rot -46:sc= 0.273 USER MOD Single : A 14 THR OG1 : rot -130:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc=-0.00869 X(o=-0.0087,f=0) USER MOD Single : A 23 SER OG : rot -177:sc= 1.5 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.146 12.468 5.787 1.00 0.00 N ATOM 2 CA GLY A 1 -4.487 12.458 4.334 1.00 0.00 C ATOM 3 C GLY A 1 -4.029 11.139 3.702 1.00 0.00 C ATOM 4 O GLY A 1 -4.775 10.494 2.988 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.459 13.365 6.211 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.624 11.676 6.261 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.117 12.371 5.903 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.562 12.581 4.203 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.007 13.298 3.833 1.00 0.00 H new ATOM 10 N CYS A 2 -2.808 10.736 3.959 1.00 0.00 N ATOM 11 CA CYS A 2 -2.294 9.458 3.375 1.00 0.00 C ATOM 12 C CYS A 2 -2.582 8.278 4.314 1.00 0.00 C ATOM 13 O CYS A 2 -3.053 8.454 5.423 1.00 0.00 O ATOM 14 CB CYS A 2 -0.783 9.669 3.219 1.00 0.00 C ATOM 15 SG CYS A 2 -0.004 9.822 4.848 1.00 0.00 S ATOM 0 H CYS A 2 -2.145 11.238 4.549 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.773 9.222 2.425 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.345 8.832 2.675 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.592 10.566 2.630 1.00 0.00 H new ATOM 20 N GLY A 3 -2.299 7.076 3.872 1.00 0.00 N ATOM 21 CA GLY A 3 -2.548 5.875 4.725 1.00 0.00 C ATOM 22 C GLY A 3 -1.334 4.941 4.666 1.00 0.00 C ATOM 23 O GLY A 3 -0.669 4.840 3.652 1.00 0.00 O ATOM 0 H GLY A 3 -1.905 6.876 2.953 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -2.735 6.180 5.755 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.440 5.351 4.381 1.00 0.00 H new ATOM 27 N GLY A 4 -1.042 4.259 5.747 1.00 0.00 N ATOM 28 CA GLY A 4 0.128 3.333 5.759 1.00 0.00 C ATOM 29 C GLY A 4 -0.195 2.096 6.604 1.00 0.00 C ATOM 30 O GLY A 4 -0.952 2.168 7.554 1.00 0.00 O ATOM 0 H GLY A 4 -1.565 4.305 6.621 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.377 3.034 4.741 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.002 3.843 6.164 1.00 0.00 H new ATOM 34 N LEU A 5 0.382 0.966 6.259 1.00 0.00 N ATOM 35 CA LEU A 5 0.133 -0.300 7.024 1.00 0.00 C ATOM 36 C LEU A 5 -1.348 -0.699 6.943 1.00 0.00 C ATOM 37 O LEU A 5 -2.174 -0.223 7.701 1.00 0.00 O ATOM 38 CB LEU A 5 0.551 0.002 8.473 1.00 0.00 C ATOM 39 CG LEU A 5 1.576 -1.035 8.951 1.00 0.00 C ATOM 40 CD1 LEU A 5 1.003 -2.445 8.785 1.00 0.00 C ATOM 41 CD2 LEU A 5 2.862 -0.904 8.128 1.00 0.00 C ATOM 0 H LEU A 5 1.022 0.867 5.471 1.00 0.00 H new ATOM 0 HA LEU A 5 0.698 -1.138 6.617 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.978 1.003 8.536 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.324 -0.013 9.123 1.00 0.00 H new ATOM 0 HG LEU A 5 1.799 -0.859 10.003 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.735 -3.178 9.126 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.092 -2.540 9.376 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.774 -2.623 7.734 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.589 -1.641 8.469 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.639 -1.074 7.075 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.274 0.097 8.254 1.00 0.00 H new ATOM 53 N MET A 6 -1.681 -1.570 6.016 1.00 0.00 N ATOM 54 CA MET A 6 -3.100 -2.024 5.842 1.00 0.00 C ATOM 55 C MET A 6 -4.018 -0.824 5.568 1.00 0.00 C ATOM 56 O MET A 6 -5.141 -0.766 6.035 1.00 0.00 O ATOM 57 CB MET A 6 -3.480 -2.725 7.155 1.00 0.00 C ATOM 58 CG MET A 6 -2.723 -4.052 7.268 1.00 0.00 C ATOM 59 SD MET A 6 -3.574 -5.318 6.292 1.00 0.00 S ATOM 60 CE MET A 6 -2.478 -6.698 6.706 1.00 0.00 C ATOM 0 H MET A 6 -1.019 -1.991 5.364 1.00 0.00 H new ATOM 0 HA MET A 6 -3.208 -2.698 4.992 1.00 0.00 H new ATOM 0 HB2 MET A 6 -3.240 -2.084 8.004 1.00 0.00 H new ATOM 0 HB3 MET A 6 -4.555 -2.904 7.185 1.00 0.00 H new ATOM 0 HG2 MET A 6 -1.700 -3.931 6.913 1.00 0.00 H new ATOM 0 HG3 MET A 6 -2.663 -4.361 8.312 1.00 0.00 H new ATOM 0 HE1 MET A 6 -2.823 -7.601 6.201 1.00 0.00 H new ATOM 0 HE2 MET A 6 -1.463 -6.466 6.382 1.00 0.00 H new ATOM 0 HE3 MET A 6 -2.487 -6.859 7.784 1.00 0.00 H new ATOM 70 N ALA A 7 -3.542 0.128 4.804 1.00 0.00 N ATOM 71 CA ALA A 7 -4.376 1.328 4.481 1.00 0.00 C ATOM 72 C ALA A 7 -5.207 1.061 3.222 1.00 0.00 C ATOM 73 O ALA A 7 -4.740 0.448 2.285 1.00 0.00 O ATOM 74 CB ALA A 7 -3.375 2.459 4.235 1.00 0.00 C ATOM 0 H ALA A 7 -2.610 0.126 4.389 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.074 1.575 5.281 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.913 3.375 3.992 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.777 2.617 5.132 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.721 2.192 3.405 1.00 0.00 H new ATOM 80 N GLY A 8 -6.436 1.510 3.196 1.00 0.00 N ATOM 81 CA GLY A 8 -7.300 1.272 2.000 1.00 0.00 C ATOM 82 C GLY A 8 -6.724 1.994 0.777 1.00 0.00 C ATOM 83 O GLY A 8 -6.655 3.207 0.738 1.00 0.00 O ATOM 0 H GLY A 8 -6.879 2.032 3.952 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.370 0.203 1.800 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.312 1.626 2.197 1.00 0.00 H new ATOM 87 N CYS A 9 -6.327 1.249 -0.226 1.00 0.00 N ATOM 88 CA CYS A 9 -5.766 1.874 -1.462 1.00 0.00 C ATOM 89 C CYS A 9 -6.799 1.781 -2.591 1.00 0.00 C ATOM 90 O CYS A 9 -7.379 2.773 -2.989 1.00 0.00 O ATOM 91 CB CYS A 9 -4.509 1.054 -1.787 1.00 0.00 C ATOM 92 SG CYS A 9 -4.083 1.230 -3.538 1.00 0.00 S ATOM 0 H CYS A 9 -6.368 0.230 -0.240 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.526 2.930 -1.336 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.677 1.389 -1.167 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.680 0.004 -1.551 1.00 0.00 H new ATOM 97 N ASP A 10 -7.035 0.592 -3.094 1.00 0.00 N ATOM 98 CA ASP A 10 -8.037 0.394 -4.193 1.00 0.00 C ATOM 99 C ASP A 10 -7.804 1.401 -5.329 1.00 0.00 C ATOM 100 O ASP A 10 -8.553 2.346 -5.501 1.00 0.00 O ATOM 101 CB ASP A 10 -9.403 0.614 -3.531 1.00 0.00 C ATOM 102 CG ASP A 10 -10.499 -0.037 -4.380 1.00 0.00 C ATOM 103 OD1 ASP A 10 -11.005 0.627 -5.269 1.00 0.00 O ATOM 104 OD2 ASP A 10 -10.814 -1.188 -4.124 1.00 0.00 O ATOM 0 H ASP A 10 -6.570 -0.262 -2.786 1.00 0.00 H new ATOM 0 HA ASP A 10 -7.962 -0.595 -4.644 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -9.405 0.187 -2.528 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -9.598 1.681 -3.424 1.00 0.00 H new ATOM 109 N GLY A 11 -6.765 1.206 -6.102 1.00 0.00 N ATOM 110 CA GLY A 11 -6.471 2.140 -7.220 1.00 0.00 C ATOM 111 C GLY A 11 -4.966 2.393 -7.268 1.00 0.00 C ATOM 112 O GLY A 11 -4.380 2.870 -6.316 1.00 0.00 O ATOM 0 H GLY A 11 -6.106 0.433 -6.002 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.813 1.717 -8.165 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.007 3.078 -7.078 1.00 0.00 H new ATOM 116 N LYS A 12 -4.339 2.079 -8.374 1.00 0.00 N ATOM 117 CA LYS A 12 -2.863 2.303 -8.499 1.00 0.00 C ATOM 118 C LYS A 12 -2.529 3.800 -8.382 1.00 0.00 C ATOM 119 O LYS A 12 -1.386 4.171 -8.191 1.00 0.00 O ATOM 120 CB LYS A 12 -2.501 1.785 -9.890 1.00 0.00 C ATOM 121 CG LYS A 12 -2.420 0.257 -9.869 1.00 0.00 C ATOM 122 CD LYS A 12 -2.530 -0.280 -11.299 1.00 0.00 C ATOM 123 CE LYS A 12 -3.981 -0.684 -11.592 1.00 0.00 C ATOM 124 NZ LYS A 12 -4.704 0.591 -11.888 1.00 0.00 N ATOM 0 H LYS A 12 -4.785 1.676 -9.198 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.306 1.795 -7.712 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.248 2.109 -10.615 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -1.546 2.205 -10.207 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.479 -0.062 -9.421 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.221 -0.152 -9.253 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.204 0.480 -12.009 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.871 -1.139 -11.427 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.033 -1.369 -12.438 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.425 -1.197 -10.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.470 0.406 -12.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.105 0.975 -11.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.040 1.280 -12.295 1.00 0.00 H new ATOM 138 N SER A 13 -3.518 4.657 -8.487 1.00 0.00 N ATOM 139 CA SER A 13 -3.266 6.125 -8.374 1.00 0.00 C ATOM 140 C SER A 13 -3.571 6.613 -6.945 1.00 0.00 C ATOM 141 O SER A 13 -3.826 7.783 -6.724 1.00 0.00 O ATOM 142 CB SER A 13 -4.222 6.762 -9.383 1.00 0.00 C ATOM 143 OG SER A 13 -3.870 8.128 -9.567 1.00 0.00 O ATOM 0 H SER A 13 -4.492 4.399 -8.647 1.00 0.00 H new ATOM 0 HA SER A 13 -2.227 6.386 -8.575 1.00 0.00 H new ATOM 0 HB2 SER A 13 -4.173 6.231 -10.333 1.00 0.00 H new ATOM 0 HB3 SER A 13 -5.249 6.684 -9.027 1.00 0.00 H new ATOM 0 HG SER A 13 -3.719 8.547 -8.694 1.00 0.00 H new ATOM 149 N THR A 14 -3.540 5.726 -5.973 1.00 0.00 N ATOM 150 CA THR A 14 -3.825 6.139 -4.560 1.00 0.00 C ATOM 151 C THR A 14 -2.655 6.966 -4.001 1.00 0.00 C ATOM 152 O THR A 14 -1.680 7.221 -4.684 1.00 0.00 O ATOM 153 CB THR A 14 -3.995 4.825 -3.775 1.00 0.00 C ATOM 154 OG1 THR A 14 -4.674 5.091 -2.554 1.00 0.00 O ATOM 155 CG2 THR A 14 -2.626 4.208 -3.470 1.00 0.00 C ATOM 0 H THR A 14 -3.330 4.736 -6.099 1.00 0.00 H new ATOM 0 HA THR A 14 -4.715 6.765 -4.487 1.00 0.00 H new ATOM 0 HB THR A 14 -4.573 4.124 -4.377 1.00 0.00 H new ATOM 0 HG1 THR A 14 -4.180 4.686 -1.810 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.761 3.280 -2.915 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.105 4.000 -4.404 1.00 0.00 H new ATOM 0 HG23 THR A 14 -2.037 4.905 -2.874 1.00 0.00 H new ATOM 163 N PHE A 15 -2.748 7.386 -2.763 1.00 0.00 N ATOM 164 CA PHE A 15 -1.648 8.195 -2.157 1.00 0.00 C ATOM 165 C PHE A 15 -1.306 7.666 -0.757 1.00 0.00 C ATOM 166 O PHE A 15 -1.925 8.033 0.225 1.00 0.00 O ATOM 167 CB PHE A 15 -2.198 9.625 -2.078 1.00 0.00 C ATOM 168 CG PHE A 15 -1.590 10.471 -3.175 1.00 0.00 C ATOM 169 CD1 PHE A 15 -0.206 10.684 -3.215 1.00 0.00 C ATOM 170 CD2 PHE A 15 -2.414 11.046 -4.151 1.00 0.00 C ATOM 171 CE1 PHE A 15 0.352 11.469 -4.230 1.00 0.00 C ATOM 172 CE2 PHE A 15 -1.855 11.831 -5.166 1.00 0.00 C ATOM 173 CZ PHE A 15 -0.472 12.043 -5.206 1.00 0.00 C ATOM 0 H PHE A 15 -3.540 7.203 -2.146 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.731 8.147 -2.744 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.284 9.612 -2.176 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.971 10.058 -1.104 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.430 10.242 -2.462 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -3.481 10.883 -4.120 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.419 11.632 -4.261 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.491 12.273 -5.919 1.00 0.00 H new ATOM 0 HZ PHE A 15 -0.041 12.649 -5.989 1.00 0.00 H new ATOM 183 N CYS A 16 -0.318 6.811 -0.661 1.00 0.00 N ATOM 184 CA CYS A 16 0.079 6.259 0.673 1.00 0.00 C ATOM 185 C CYS A 16 0.912 7.296 1.442 1.00 0.00 C ATOM 186 O CYS A 16 1.145 8.391 0.961 1.00 0.00 O ATOM 187 CB CYS A 16 0.910 5.011 0.361 1.00 0.00 C ATOM 188 SG CYS A 16 -0.165 3.737 -0.352 1.00 0.00 S ATOM 0 H CYS A 16 0.232 6.471 -1.450 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.782 6.019 1.297 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.711 5.258 -0.336 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.382 4.638 1.270 1.00 0.00 H new ATOM 193 N CYS A 17 1.354 6.971 2.634 1.00 0.00 N ATOM 194 CA CYS A 17 2.161 7.953 3.427 1.00 0.00 C ATOM 195 C CYS A 17 3.638 7.909 2.997 1.00 0.00 C ATOM 196 O CYS A 17 4.006 8.488 1.993 1.00 0.00 O ATOM 197 CB CYS A 17 1.984 7.528 4.889 1.00 0.00 C ATOM 198 SG CYS A 17 0.302 7.913 5.439 1.00 0.00 S ATOM 0 H CYS A 17 1.192 6.073 3.090 1.00 0.00 H new ATOM 0 HA CYS A 17 1.834 8.981 3.272 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.175 6.460 4.993 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.709 8.044 5.518 1.00 0.00 H new ATOM 203 N SER A 18 4.488 7.239 3.744 1.00 0.00 N ATOM 204 CA SER A 18 5.934 7.177 3.364 1.00 0.00 C ATOM 205 C SER A 18 6.486 5.770 3.621 1.00 0.00 C ATOM 206 O SER A 18 6.518 5.301 4.745 1.00 0.00 O ATOM 207 CB SER A 18 6.658 8.207 4.250 1.00 0.00 C ATOM 208 OG SER A 18 5.732 8.869 5.107 1.00 0.00 O ATOM 0 H SER A 18 4.242 6.735 4.596 1.00 0.00 H new ATOM 0 HA SER A 18 6.078 7.397 2.306 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.422 7.709 4.847 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.169 8.938 3.624 1.00 0.00 H new ATOM 0 HG SER A 18 6.209 9.519 5.664 1.00 0.00 H new ATOM 214 N GLY A 19 6.922 5.097 2.584 1.00 0.00 N ATOM 215 CA GLY A 19 7.477 3.720 2.754 1.00 0.00 C ATOM 216 C GLY A 19 6.348 2.684 2.684 1.00 0.00 C ATOM 217 O GLY A 19 6.407 1.657 3.334 1.00 0.00 O ATOM 0 H GLY A 19 6.917 5.444 1.625 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.215 3.518 1.977 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.993 3.643 3.711 1.00 0.00 H new ATOM 221 N TYR A 20 5.323 2.937 1.902 1.00 0.00 N ATOM 222 CA TYR A 20 4.196 1.956 1.796 1.00 0.00 C ATOM 223 C TYR A 20 3.873 1.662 0.326 1.00 0.00 C ATOM 224 O TYR A 20 3.924 2.540 -0.517 1.00 0.00 O ATOM 225 CB TYR A 20 2.999 2.631 2.476 1.00 0.00 C ATOM 226 CG TYR A 20 3.288 2.848 3.945 1.00 0.00 C ATOM 227 CD1 TYR A 20 3.469 1.751 4.796 1.00 0.00 C ATOM 228 CD2 TYR A 20 3.374 4.149 4.454 1.00 0.00 C ATOM 229 CE1 TYR A 20 3.734 1.956 6.155 1.00 0.00 C ATOM 230 CE2 TYR A 20 3.638 4.353 5.813 1.00 0.00 C ATOM 231 CZ TYR A 20 3.819 3.257 6.663 1.00 0.00 C ATOM 232 OH TYR A 20 4.082 3.459 8.003 1.00 0.00 O ATOM 0 H TYR A 20 5.219 3.778 1.335 1.00 0.00 H new ATOM 0 HA TYR A 20 4.448 1.004 2.264 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.788 3.586 1.994 1.00 0.00 H new ATOM 0 HB3 TYR A 20 2.109 2.012 2.360 1.00 0.00 H new ATOM 0 HD1 TYR A 20 3.404 0.747 4.404 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.237 4.996 3.798 1.00 0.00 H new ATOM 0 HE1 TYR A 20 3.873 1.110 6.812 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.702 5.357 6.206 1.00 0.00 H new ATOM 0 HH TYR A 20 4.109 4.421 8.190 1.00 0.00 H new ATOM 242 N ASN A 21 3.534 0.433 0.018 1.00 0.00 N ATOM 243 CA ASN A 21 3.195 0.069 -1.392 1.00 0.00 C ATOM 244 C ASN A 21 1.787 -0.536 -1.456 1.00 0.00 C ATOM 245 O ASN A 21 1.431 -1.387 -0.662 1.00 0.00 O ATOM 246 CB ASN A 21 4.246 -0.967 -1.803 1.00 0.00 C ATOM 247 CG ASN A 21 4.109 -1.270 -3.298 1.00 0.00 C ATOM 248 OD1 ASN A 21 4.704 -0.604 -4.121 1.00 0.00 O ATOM 249 ND2 ASN A 21 3.346 -2.257 -3.687 1.00 0.00 N ATOM 0 H ASN A 21 3.478 -0.336 0.686 1.00 0.00 H new ATOM 0 HA ASN A 21 3.200 0.935 -2.054 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.246 -0.591 -1.588 1.00 0.00 H new ATOM 0 HB3 ASN A 21 4.117 -1.881 -1.223 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.251 -2.467 -4.681 1.00 0.00 H new ATOM 0 HD22 ASN A 21 2.846 -2.817 -2.997 1.00 0.00 H new ATOM 256 N CYS A 22 0.989 -0.102 -2.399 1.00 0.00 N ATOM 257 CA CYS A 22 -0.400 -0.644 -2.526 1.00 0.00 C ATOM 258 C CYS A 22 -0.387 -1.975 -3.290 1.00 0.00 C ATOM 259 O CYS A 22 0.198 -2.084 -4.353 1.00 0.00 O ATOM 260 CB CYS A 22 -1.173 0.424 -3.309 1.00 0.00 C ATOM 261 SG CYS A 22 -2.756 -0.255 -3.870 1.00 0.00 S ATOM 0 H CYS A 22 1.240 0.606 -3.089 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.854 -0.845 -1.556 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.344 1.297 -2.680 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.586 0.757 -4.165 1.00 0.00 H new ATOM 266 N SER A 23 -1.035 -2.987 -2.760 1.00 0.00 N ATOM 267 CA SER A 23 -1.070 -4.311 -3.459 1.00 0.00 C ATOM 268 C SER A 23 -2.311 -4.397 -4.360 1.00 0.00 C ATOM 269 O SER A 23 -3.375 -3.943 -3.987 1.00 0.00 O ATOM 270 CB SER A 23 -1.144 -5.361 -2.346 1.00 0.00 C ATOM 271 OG SER A 23 -0.298 -6.455 -2.679 1.00 0.00 O ATOM 0 H SER A 23 -1.540 -2.952 -1.875 1.00 0.00 H new ATOM 0 HA SER A 23 -0.197 -4.460 -4.095 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.836 -4.924 -1.396 1.00 0.00 H new ATOM 0 HB3 SER A 23 -2.171 -5.705 -2.221 1.00 0.00 H new ATOM 0 HG SER A 23 -0.373 -7.148 -1.990 1.00 0.00 H new ATOM 277 N PRO A 24 -2.131 -4.978 -5.524 1.00 0.00 N ATOM 278 CA PRO A 24 -3.256 -5.122 -6.489 1.00 0.00 C ATOM 279 C PRO A 24 -4.243 -6.208 -6.033 1.00 0.00 C ATOM 280 O PRO A 24 -5.427 -6.131 -6.304 1.00 0.00 O ATOM 281 CB PRO A 24 -2.563 -5.530 -7.786 1.00 0.00 C ATOM 282 CG PRO A 24 -1.282 -6.175 -7.359 1.00 0.00 C ATOM 283 CD PRO A 24 -0.881 -5.546 -6.050 1.00 0.00 C ATOM 0 HA PRO A 24 -3.845 -4.210 -6.588 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -3.179 -6.221 -8.361 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -2.376 -4.665 -8.422 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.413 -7.251 -7.245 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -0.507 -6.026 -8.111 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -0.460 -6.283 -5.366 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -0.123 -4.776 -6.194 1.00 0.00 H new ATOM 291 N THR A 25 -3.764 -7.219 -5.349 1.00 0.00 N ATOM 292 CA THR A 25 -4.668 -8.317 -4.880 1.00 0.00 C ATOM 293 C THR A 25 -5.250 -7.985 -3.500 1.00 0.00 C ATOM 294 O THR A 25 -6.399 -8.269 -3.220 1.00 0.00 O ATOM 295 CB THR A 25 -3.776 -9.564 -4.804 1.00 0.00 C ATOM 296 OG1 THR A 25 -3.050 -9.709 -6.020 1.00 0.00 O ATOM 297 CG2 THR A 25 -4.641 -10.808 -4.575 1.00 0.00 C ATOM 0 H THR A 25 -2.783 -7.332 -5.094 1.00 0.00 H new ATOM 0 HA THR A 25 -5.516 -8.462 -5.550 1.00 0.00 H new ATOM 0 HB THR A 25 -3.077 -9.453 -3.975 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.480 -10.505 -5.968 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.003 -11.690 -4.522 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.191 -10.701 -3.640 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.345 -10.919 -5.400 1.00 0.00 H new ATOM 305 N TRP A 26 -4.465 -7.391 -2.638 1.00 0.00 N ATOM 306 CA TRP A 26 -4.966 -7.041 -1.269 1.00 0.00 C ATOM 307 C TRP A 26 -5.741 -5.718 -1.298 1.00 0.00 C ATOM 308 O TRP A 26 -6.612 -5.487 -0.479 1.00 0.00 O ATOM 309 CB TRP A 26 -3.717 -6.904 -0.395 1.00 0.00 C ATOM 310 CG TRP A 26 -2.895 -8.157 -0.456 1.00 0.00 C ATOM 311 CD1 TRP A 26 -3.370 -9.389 -0.756 1.00 0.00 C ATOM 312 CD2 TRP A 26 -1.468 -8.318 -0.215 1.00 0.00 C ATOM 313 NE1 TRP A 26 -2.323 -10.290 -0.722 1.00 0.00 N ATOM 314 CE2 TRP A 26 -1.132 -9.679 -0.389 1.00 0.00 C ATOM 315 CE3 TRP A 26 -0.440 -7.421 0.135 1.00 0.00 C ATOM 316 CZ2 TRP A 26 0.175 -10.138 -0.226 1.00 0.00 C ATOM 317 CZ3 TRP A 26 0.876 -7.880 0.302 1.00 0.00 C ATOM 318 CH2 TRP A 26 1.183 -9.236 0.123 1.00 0.00 C ATOM 0 H TRP A 26 -3.496 -7.132 -2.821 1.00 0.00 H new ATOM 0 HA TRP A 26 -5.648 -7.801 -0.887 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -3.122 -6.055 -0.731 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -4.007 -6.702 0.636 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -4.398 -9.628 -0.984 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -2.419 -11.286 -0.919 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -0.666 -6.374 0.276 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 0.406 -11.183 -0.369 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 1.657 -7.184 0.570 1.00 0.00 H new ATOM 0 HH2 TRP A 26 2.197 -9.583 0.255 1.00 0.00 H new ATOM 329 N LYS A 27 -5.431 -4.855 -2.240 1.00 0.00 N ATOM 330 CA LYS A 27 -6.138 -3.537 -2.362 1.00 0.00 C ATOM 331 C LYS A 27 -5.795 -2.583 -1.202 1.00 0.00 C ATOM 332 O LYS A 27 -6.507 -1.627 -0.960 1.00 0.00 O ATOM 333 CB LYS A 27 -7.635 -3.874 -2.368 1.00 0.00 C ATOM 334 CG LYS A 27 -8.325 -3.126 -3.511 1.00 0.00 C ATOM 335 CD LYS A 27 -7.973 -3.789 -4.845 1.00 0.00 C ATOM 336 CE LYS A 27 -8.777 -3.131 -5.970 1.00 0.00 C ATOM 337 NZ LYS A 27 -8.364 -3.844 -7.212 1.00 0.00 N ATOM 0 H LYS A 27 -4.706 -5.011 -2.940 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.831 -3.015 -3.268 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.776 -4.948 -2.486 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -8.084 -3.596 -1.415 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -9.405 -3.133 -3.364 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.011 -2.082 -3.518 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.905 -3.691 -5.041 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -8.193 -4.856 -4.802 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.849 -3.229 -5.797 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -8.561 -2.065 -6.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.875 -3.447 -8.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.340 -3.728 -7.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.589 -4.856 -7.123 1.00 0.00 H new ATOM 351 N TRP A 28 -4.705 -2.807 -0.499 1.00 0.00 N ATOM 352 CA TRP A 28 -4.337 -1.873 0.616 1.00 0.00 C ATOM 353 C TRP A 28 -2.850 -1.495 0.535 1.00 0.00 C ATOM 354 O TRP A 28 -2.112 -2.024 -0.274 1.00 0.00 O ATOM 355 CB TRP A 28 -4.668 -2.603 1.933 1.00 0.00 C ATOM 356 CG TRP A 28 -3.855 -3.855 2.118 1.00 0.00 C ATOM 357 CD1 TRP A 28 -2.511 -3.960 1.969 1.00 0.00 C ATOM 358 CD2 TRP A 28 -4.321 -5.177 2.517 1.00 0.00 C ATOM 359 NE1 TRP A 28 -2.130 -5.262 2.239 1.00 0.00 N ATOM 360 CE2 TRP A 28 -3.209 -6.049 2.583 1.00 0.00 C ATOM 361 CE3 TRP A 28 -5.592 -5.698 2.822 1.00 0.00 C ATOM 362 CZ2 TRP A 28 -3.353 -7.391 2.937 1.00 0.00 C ATOM 363 CZ3 TRP A 28 -5.740 -7.048 3.179 1.00 0.00 C ATOM 364 CH2 TRP A 28 -4.622 -7.893 3.237 1.00 0.00 C ATOM 0 H TRP A 28 -4.063 -3.586 -0.647 1.00 0.00 H new ATOM 0 HA TRP A 28 -4.895 -0.939 0.552 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.490 -1.931 2.772 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.728 -2.857 1.948 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -1.846 -3.157 1.686 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.169 -5.599 2.190 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.459 -5.056 2.781 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -2.489 -8.038 2.979 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -6.720 -7.438 3.410 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -4.742 -8.930 3.513 1.00 0.00 H new ATOM 375 N CYS A 29 -2.411 -0.577 1.362 1.00 0.00 N ATOM 376 CA CYS A 29 -0.977 -0.155 1.332 1.00 0.00 C ATOM 377 C CYS A 29 -0.234 -0.695 2.559 1.00 0.00 C ATOM 378 O CYS A 29 -0.656 -0.509 3.684 1.00 0.00 O ATOM 379 CB CYS A 29 -1.009 1.377 1.352 1.00 0.00 C ATOM 380 SG CYS A 29 0.459 2.017 0.508 1.00 0.00 S ATOM 0 H CYS A 29 -2.986 -0.101 2.057 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.456 -0.539 0.455 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.912 1.740 0.861 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.038 1.738 2.380 1.00 0.00 H new ATOM 385 N VAL A 30 0.877 -1.354 2.343 1.00 0.00 N ATOM 386 CA VAL A 30 1.671 -1.911 3.488 1.00 0.00 C ATOM 387 C VAL A 30 3.141 -1.497 3.359 1.00 0.00 C ATOM 388 O VAL A 30 3.541 -0.918 2.368 1.00 0.00 O ATOM 389 CB VAL A 30 1.534 -3.439 3.394 1.00 0.00 C ATOM 390 CG1 VAL A 30 0.148 -3.860 3.885 1.00 0.00 C ATOM 391 CG2 VAL A 30 1.725 -3.902 1.943 1.00 0.00 C ATOM 0 H VAL A 30 1.272 -1.532 1.420 1.00 0.00 H new ATOM 0 HA VAL A 30 1.311 -1.538 4.447 1.00 0.00 H new ATOM 0 HB VAL A 30 2.300 -3.901 4.017 1.00 0.00 H new ATOM 0 HG11 VAL A 30 0.052 -4.944 3.818 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.019 -3.548 4.921 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.616 -3.389 3.266 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.625 -4.986 1.891 1.00 0.00 H new ATOM 0 HG22 VAL A 30 0.969 -3.437 1.310 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.717 -3.612 1.596 1.00 0.00 H new ATOM 401 N TYR A 31 3.948 -1.787 4.353 1.00 0.00 N ATOM 402 CA TYR A 31 5.396 -1.406 4.290 1.00 0.00 C ATOM 403 C TYR A 31 6.035 -1.918 2.989 1.00 0.00 C ATOM 404 O TYR A 31 5.946 -3.086 2.659 1.00 0.00 O ATOM 405 CB TYR A 31 6.045 -2.073 5.511 1.00 0.00 C ATOM 406 CG TYR A 31 7.552 -1.981 5.406 1.00 0.00 C ATOM 407 CD1 TYR A 31 8.178 -0.729 5.366 1.00 0.00 C ATOM 408 CD2 TYR A 31 8.321 -3.150 5.344 1.00 0.00 C ATOM 409 CE1 TYR A 31 9.572 -0.647 5.265 1.00 0.00 C ATOM 410 CE2 TYR A 31 9.714 -3.067 5.243 1.00 0.00 C ATOM 411 CZ TYR A 31 10.340 -1.817 5.204 1.00 0.00 C ATOM 412 OH TYR A 31 11.714 -1.736 5.102 1.00 0.00 O ATOM 0 H TYR A 31 3.666 -2.271 5.205 1.00 0.00 H new ATOM 0 HA TYR A 31 5.531 -0.324 4.299 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.705 -1.587 6.426 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.739 -3.117 5.572 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.586 0.173 5.413 1.00 0.00 H new ATOM 0 HD2 TYR A 31 7.839 -4.116 5.374 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.055 0.318 5.234 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.306 -3.969 5.195 1.00 0.00 H new ATOM 0 HH TYR A 31 12.094 -2.639 5.072 1.00 0.00 H new ATOM 422 N ALA A 32 6.679 -1.044 2.254 1.00 0.00 N ATOM 423 CA ALA A 32 7.331 -1.463 0.975 1.00 0.00 C ATOM 424 C ALA A 32 8.752 -1.975 1.246 1.00 0.00 C ATOM 425 O ALA A 32 9.206 -2.005 2.375 1.00 0.00 O ATOM 426 CB ALA A 32 7.371 -0.197 0.116 1.00 0.00 C ATOM 0 H ALA A 32 6.781 -0.056 2.486 1.00 0.00 H new ATOM 0 HA ALA A 32 6.791 -2.272 0.483 1.00 0.00 H new ATOM 0 HB1 ALA A 32 7.837 -0.423 -0.843 1.00 0.00 H new ATOM 0 HB2 ALA A 32 6.355 0.162 -0.050 1.00 0.00 H new ATOM 0 HB3 ALA A 32 7.949 0.572 0.628 1.00 0.00 H new ATOM 432 N ARG A 33 9.458 -2.378 0.218 1.00 0.00 N ATOM 433 CA ARG A 33 10.850 -2.890 0.414 1.00 0.00 C ATOM 434 C ARG A 33 11.796 -2.286 -0.633 1.00 0.00 C ATOM 435 O ARG A 33 11.430 -2.133 -1.783 1.00 0.00 O ATOM 436 CB ARG A 33 10.743 -4.406 0.228 1.00 0.00 C ATOM 437 CG ARG A 33 10.370 -5.062 1.561 1.00 0.00 C ATOM 438 CD ARG A 33 10.764 -6.541 1.534 1.00 0.00 C ATOM 439 NE ARG A 33 9.487 -7.278 1.313 1.00 0.00 N ATOM 440 CZ ARG A 33 8.996 -8.034 2.260 1.00 0.00 C ATOM 441 NH1 ARG A 33 8.444 -7.486 3.312 1.00 0.00 N ATOM 442 NH2 ARG A 33 9.061 -9.336 2.156 1.00 0.00 N ATOM 0 H ARG A 33 9.131 -2.375 -0.748 1.00 0.00 H new ATOM 0 HA ARG A 33 11.252 -2.624 1.392 1.00 0.00 H new ATOM 0 HB2 ARG A 33 9.991 -4.638 -0.526 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.690 -4.806 -0.133 1.00 0.00 H new ATOM 0 HG2 ARG A 33 10.877 -4.555 2.382 1.00 0.00 H new ATOM 0 HG3 ARG A 33 9.299 -4.964 1.739 1.00 0.00 H new ATOM 0 HD2 ARG A 33 11.480 -6.744 0.737 1.00 0.00 H new ATOM 0 HD3 ARG A 33 11.236 -6.841 2.470 1.00 0.00 H new ATOM 0 HE ARG A 33 8.996 -7.192 0.423 1.00 0.00 H new ATOM 0 HH11 ARG A 33 8.397 -6.470 3.393 1.00 0.00 H new ATOM 0 HH12 ARG A 33 8.061 -8.075 4.052 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.495 -9.761 1.336 1.00 0.00 H new ATOM 0 HH22 ARG A 33 8.678 -9.926 2.894 1.00 0.00 H new ATOM 456 N PRO A 34 12.992 -1.959 -0.196 1.00 0.00 N ATOM 457 CA PRO A 34 14.005 -1.366 -1.111 1.00 0.00 C ATOM 458 C PRO A 34 14.558 -2.427 -2.073 1.00 0.00 C ATOM 459 O PRO A 34 14.698 -2.117 -3.245 1.00 0.00 O ATOM 460 CB PRO A 34 15.094 -0.866 -0.164 1.00 0.00 C ATOM 461 CG PRO A 34 14.959 -1.708 1.065 1.00 0.00 C ATOM 462 CD PRO A 34 13.510 -2.109 1.172 1.00 0.00 C ATOM 463 OXT PRO A 34 14.831 -3.531 -1.625 1.00 0.00 O ATOM 0 HA PRO A 34 13.598 -0.576 -1.742 1.00 0.00 H new ATOM 0 HB2 PRO A 34 16.083 -0.974 -0.609 1.00 0.00 H new ATOM 0 HB3 PRO A 34 14.961 0.191 0.066 1.00 0.00 H new ATOM 0 HG2 PRO A 34 15.598 -2.588 1.001 1.00 0.00 H new ATOM 0 HG3 PRO A 34 15.271 -1.152 1.949 1.00 0.00 H new ATOM 0 HD2 PRO A 34 13.406 -3.134 1.527 1.00 0.00 H new ATOM 0 HD3 PRO A 34 12.971 -1.472 1.874 1.00 0.00 H new TER 471 PRO A 34