USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 227 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 ALA N :NH3+ -119:sc= 0.116 (180deg=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.636 K(o=-0.64,f=-1.2) USER MOD Single : A 18 LYS NZ :NH3+ -154:sc= 1.21 (180deg=0.717) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc=-0.00304 K(o=-0.003,f=-0.64) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 141:sc= -0.427 (180deg=-2.08!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.356 1.659 -2.284 1.00 0.00 N ATOM 2 CA ALA A 1 1.372 0.822 -2.910 1.00 0.00 C ATOM 3 C ALA A 1 0.786 -0.514 -3.354 1.00 0.00 C ATOM 4 O ALA A 1 -0.399 -0.781 -3.151 1.00 0.00 O ATOM 5 CB ALA A 1 2.534 0.600 -1.954 1.00 0.00 C ATOM 0 H1 ALA A 1 0.246 2.538 -2.830 1.00 0.00 H new ATOM 0 H2 ALA A 1 -0.550 1.148 -2.263 1.00 0.00 H new ATOM 0 H3 ALA A 1 0.646 1.889 -1.312 1.00 0.00 H new ATOM 0 HA ALA A 1 1.739 1.340 -3.796 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.286 -0.027 -2.434 1.00 0.00 H new ATOM 0 HB2 ALA A 1 2.977 1.560 -1.690 1.00 0.00 H new ATOM 0 HB3 ALA A 1 2.173 0.107 -1.051 1.00 0.00 H new ATOM 11 N ASP A 2 1.622 -1.349 -3.960 1.00 0.00 N ATOM 12 CA ASP A 2 1.186 -2.658 -4.432 1.00 0.00 C ATOM 13 C ASP A 2 0.116 -2.518 -5.510 1.00 0.00 C ATOM 14 O ASP A 2 -0.756 -3.376 -5.648 1.00 0.00 O ATOM 15 CB ASP A 2 0.649 -3.491 -3.268 1.00 0.00 C ATOM 16 CG ASP A 2 0.525 -4.961 -3.616 1.00 0.00 C ATOM 17 OD1 ASP A 2 1.566 -5.648 -3.669 1.00 0.00 O ATOM 18 OD2 ASP A 2 -0.614 -5.425 -3.837 1.00 0.00 O ATOM 0 H ASP A 2 2.605 -1.143 -4.136 1.00 0.00 H new ATOM 0 HA ASP A 2 2.048 -3.166 -4.865 1.00 0.00 H new ATOM 0 HB2 ASP A 2 1.311 -3.379 -2.409 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -0.327 -3.108 -2.971 1.00 0.00 H new ATOM 23 N ASP A 3 0.189 -1.432 -6.271 1.00 0.00 N ATOM 24 CA ASP A 3 -0.773 -1.180 -7.338 1.00 0.00 C ATOM 25 C ASP A 3 -0.465 -2.036 -8.562 1.00 0.00 C ATOM 26 O ASP A 3 -1.356 -2.355 -9.349 1.00 0.00 O ATOM 27 CB ASP A 3 -0.766 0.301 -7.721 1.00 0.00 C ATOM 28 CG ASP A 3 -0.445 1.202 -6.544 1.00 0.00 C ATOM 29 OD1 ASP A 3 -1.360 1.473 -5.737 1.00 0.00 O ATOM 30 OD2 ASP A 3 0.720 1.635 -6.429 1.00 0.00 O ATOM 0 H ASP A 3 0.904 -0.712 -6.169 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.764 -1.448 -6.970 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -0.033 0.465 -8.511 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -1.740 0.573 -8.128 1.00 0.00 H new ATOM 35 N ARG A 4 0.803 -2.404 -8.716 1.00 0.00 N ATOM 36 CA ARG A 4 1.229 -3.221 -9.846 1.00 0.00 C ATOM 37 C ARG A 4 0.374 -4.480 -9.960 1.00 0.00 C ATOM 38 O ARG A 4 -0.022 -4.877 -11.056 1.00 0.00 O ATOM 39 CB ARG A 4 2.703 -3.605 -9.698 1.00 0.00 C ATOM 40 CG ARG A 4 3.016 -4.327 -8.398 1.00 0.00 C ATOM 41 CD ARG A 4 4.515 -4.480 -8.193 1.00 0.00 C ATOM 42 NE ARG A 4 4.842 -4.907 -6.836 1.00 0.00 N ATOM 43 CZ ARG A 4 6.028 -5.391 -6.483 1.00 0.00 C ATOM 44 NH1 ARG A 4 6.994 -5.508 -7.382 1.00 0.00 N ATOM 45 NH2 ARG A 4 6.249 -5.758 -5.227 1.00 0.00 N ATOM 0 H ARG A 4 1.553 -2.149 -8.073 1.00 0.00 H new ATOM 0 HA ARG A 4 1.103 -2.633 -10.755 1.00 0.00 H new ATOM 0 HB2 ARG A 4 2.990 -4.241 -10.535 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.313 -2.703 -9.759 1.00 0.00 H new ATOM 0 HG2 ARG A 4 2.588 -3.775 -7.562 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.546 -5.311 -8.404 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.906 -5.207 -8.905 1.00 0.00 H new ATOM 0 HD3 ARG A 4 5.008 -3.531 -8.403 1.00 0.00 H new ATOM 0 HE ARG A 4 4.120 -4.830 -6.119 1.00 0.00 H new ATOM 0 HH11 ARG A 4 6.828 -5.226 -8.348 1.00 0.00 H new ATOM 0 HH12 ARG A 4 7.903 -5.880 -7.108 1.00 0.00 H new ATOM 0 HH21 ARG A 4 5.508 -5.669 -4.532 1.00 0.00 H new ATOM 0 HH22 ARG A 4 7.160 -6.129 -4.957 1.00 0.00 H new ATOM 59 N CYS A 5 0.093 -5.103 -8.820 1.00 0.00 N ATOM 60 CA CYS A 5 -0.714 -6.317 -8.790 1.00 0.00 C ATOM 61 C CYS A 5 -2.168 -6.012 -9.142 1.00 0.00 C ATOM 62 O CYS A 5 -2.816 -6.775 -9.856 1.00 0.00 O ATOM 63 CB CYS A 5 -0.638 -6.971 -7.410 1.00 0.00 C ATOM 64 SG CYS A 5 0.715 -8.177 -7.232 1.00 0.00 S ATOM 0 H CYS A 5 0.413 -4.787 -7.904 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.315 -7.007 -9.534 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.518 -6.192 -6.657 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.585 -7.470 -7.204 1.00 0.00 H new ATOM 69 N GLU A 6 -2.671 -4.891 -8.634 1.00 0.00 N ATOM 70 CA GLU A 6 -4.048 -4.487 -8.894 1.00 0.00 C ATOM 71 C GLU A 6 -4.298 -4.340 -10.393 1.00 0.00 C ATOM 72 O GLU A 6 -5.207 -4.960 -10.945 1.00 0.00 O ATOM 73 CB GLU A 6 -4.359 -3.168 -8.183 1.00 0.00 C ATOM 74 CG GLU A 6 -4.522 -3.312 -6.679 1.00 0.00 C ATOM 75 CD GLU A 6 -4.939 -2.016 -6.011 1.00 0.00 C ATOM 76 OE1 GLU A 6 -4.336 -0.968 -6.320 1.00 0.00 O ATOM 77 OE2 GLU A 6 -5.870 -2.051 -5.179 1.00 0.00 O ATOM 0 H GLU A 6 -2.147 -4.248 -8.041 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.707 -5.264 -8.507 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -3.558 -2.457 -8.387 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.273 -2.746 -8.601 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -5.266 -4.080 -6.470 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.582 -3.653 -6.246 1.00 0.00 H new ATOM 84 N ARG A 7 -3.485 -3.515 -11.044 1.00 0.00 N ATOM 85 CA ARG A 7 -3.618 -3.285 -12.478 1.00 0.00 C ATOM 86 C ARG A 7 -3.575 -4.602 -13.246 1.00 0.00 C ATOM 87 O ARG A 7 -4.421 -4.862 -14.101 1.00 0.00 O ATOM 88 CB ARG A 7 -2.507 -2.357 -12.972 1.00 0.00 C ATOM 89 CG ARG A 7 -3.022 -1.077 -13.611 1.00 0.00 C ATOM 90 CD ARG A 7 -3.295 -1.267 -15.095 1.00 0.00 C ATOM 91 NE ARG A 7 -2.066 -1.482 -15.855 1.00 0.00 N ATOM 92 CZ ARG A 7 -1.991 -1.375 -17.177 1.00 0.00 C ATOM 93 NH1 ARG A 7 -3.068 -1.056 -17.882 1.00 0.00 N ATOM 94 NH2 ARG A 7 -0.837 -1.587 -17.796 1.00 0.00 N ATOM 0 H ARG A 7 -2.727 -2.995 -10.602 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.583 -2.812 -12.657 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.860 -2.100 -12.133 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.893 -2.893 -13.696 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.936 -0.761 -13.109 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -2.291 -0.280 -13.473 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.961 -2.118 -15.235 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.813 -0.390 -15.483 1.00 0.00 H new ATOM 0 HE ARG A 7 -1.219 -1.728 -15.342 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.957 -0.892 -17.409 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -3.007 -0.975 -18.897 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.007 -1.832 -17.257 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.780 -1.505 -18.811 1.00 0.00 H new ATOM 108 N MET A 8 -2.582 -5.430 -12.936 1.00 0.00 N ATOM 109 CA MET A 8 -2.429 -6.721 -13.597 1.00 0.00 C ATOM 110 C MET A 8 -3.624 -7.624 -13.309 1.00 0.00 C ATOM 111 O MET A 8 -4.005 -8.450 -14.139 1.00 0.00 O ATOM 112 CB MET A 8 -1.138 -7.402 -13.140 1.00 0.00 C ATOM 113 CG MET A 8 0.120 -6.760 -13.702 1.00 0.00 C ATOM 114 SD MET A 8 1.458 -7.945 -13.938 1.00 0.00 S ATOM 115 CE MET A 8 2.398 -7.700 -12.433 1.00 0.00 C ATOM 0 H MET A 8 -1.872 -5.230 -12.232 1.00 0.00 H new ATOM 0 HA MET A 8 -2.378 -6.547 -14.672 1.00 0.00 H new ATOM 0 HB2 MET A 8 -1.092 -7.381 -12.051 1.00 0.00 H new ATOM 0 HB3 MET A 8 -1.165 -8.450 -13.437 1.00 0.00 H new ATOM 0 HG2 MET A 8 -0.113 -6.287 -14.656 1.00 0.00 H new ATOM 0 HG3 MET A 8 0.453 -5.971 -13.028 1.00 0.00 H new ATOM 0 HE1 MET A 8 3.261 -8.365 -12.431 1.00 0.00 H new ATOM 0 HE2 MET A 8 2.737 -6.665 -12.380 1.00 0.00 H new ATOM 0 HE3 MET A 8 1.768 -7.920 -11.571 1.00 0.00 H new ATOM 125 N CYS A 9 -4.212 -7.462 -12.128 1.00 0.00 N ATOM 126 CA CYS A 9 -5.363 -8.263 -11.730 1.00 0.00 C ATOM 127 C CYS A 9 -6.667 -7.539 -12.053 1.00 0.00 C ATOM 128 O CYS A 9 -7.732 -7.911 -11.561 1.00 0.00 O ATOM 129 CB CYS A 9 -5.299 -8.579 -10.235 1.00 0.00 C ATOM 130 SG CYS A 9 -4.008 -9.783 -9.783 1.00 0.00 S ATOM 0 H CYS A 9 -3.910 -6.783 -11.430 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.337 -9.196 -12.293 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.126 -7.653 -9.686 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.267 -8.963 -9.914 1.00 0.00 H new ATOM 135 N GLN A 10 -6.574 -6.505 -12.883 1.00 0.00 N ATOM 136 CA GLN A 10 -7.746 -5.729 -13.271 1.00 0.00 C ATOM 137 C GLN A 10 -8.793 -6.619 -13.931 1.00 0.00 C ATOM 138 O GLN A 10 -9.982 -6.300 -13.932 1.00 0.00 O ATOM 139 CB GLN A 10 -7.344 -4.601 -14.222 1.00 0.00 C ATOM 140 CG GLN A 10 -8.501 -3.697 -14.616 1.00 0.00 C ATOM 141 CD GLN A 10 -8.143 -2.747 -15.741 1.00 0.00 C ATOM 142 OE1 GLN A 10 -7.985 -3.159 -16.891 1.00 0.00 O ATOM 143 NE2 GLN A 10 -8.012 -1.466 -15.416 1.00 0.00 N ATOM 0 H GLN A 10 -5.700 -6.185 -13.300 1.00 0.00 H new ATOM 0 HA GLN A 10 -8.180 -5.297 -12.370 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.567 -3.999 -13.751 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -6.909 -5.034 -15.123 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -9.349 -4.311 -14.920 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -8.819 -3.121 -13.747 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -8.152 -1.168 -14.451 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -7.772 -0.780 -16.132 1.00 0.00 H new ATOM 152 N ARG A 11 -8.344 -7.737 -14.493 1.00 0.00 N ATOM 153 CA ARG A 11 -9.243 -8.672 -15.159 1.00 0.00 C ATOM 154 C ARG A 11 -10.292 -9.203 -14.187 1.00 0.00 C ATOM 155 O ARG A 11 -11.426 -9.485 -14.575 1.00 0.00 O ATOM 156 CB ARG A 11 -8.450 -9.836 -15.756 1.00 0.00 C ATOM 157 CG ARG A 11 -7.579 -10.563 -14.744 1.00 0.00 C ATOM 158 CD ARG A 11 -6.518 -11.410 -15.429 1.00 0.00 C ATOM 159 NE ARG A 11 -5.432 -10.596 -15.968 1.00 0.00 N ATOM 160 CZ ARG A 11 -4.246 -11.087 -16.310 1.00 0.00 C ATOM 161 NH1 ARG A 11 -3.995 -12.382 -16.169 1.00 0.00 N ATOM 162 NH2 ARG A 11 -3.308 -10.283 -16.793 1.00 0.00 N ATOM 0 H ARG A 11 -7.363 -8.017 -14.500 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.753 -8.139 -15.961 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -9.145 -10.547 -16.202 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.819 -9.460 -16.561 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.099 -9.837 -14.088 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.203 -11.198 -14.115 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.113 -12.129 -14.717 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.976 -11.983 -16.235 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.593 -9.596 -16.088 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.714 -13.003 -15.797 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.084 -12.756 -16.432 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.497 -9.287 -16.902 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.398 -10.661 -17.055 1.00 0.00 H new ATOM 176 N TYR A 12 -9.907 -9.336 -12.923 1.00 0.00 N ATOM 177 CA TYR A 12 -10.813 -9.835 -11.896 1.00 0.00 C ATOM 178 C TYR A 12 -11.551 -8.686 -11.216 1.00 0.00 C ATOM 179 O TYR A 12 -11.006 -8.015 -10.339 1.00 0.00 O ATOM 180 CB TYR A 12 -10.041 -10.647 -10.855 1.00 0.00 C ATOM 181 CG TYR A 12 -9.012 -11.579 -11.456 1.00 0.00 C ATOM 182 CD1 TYR A 12 -9.396 -12.637 -12.270 1.00 0.00 C ATOM 183 CD2 TYR A 12 -7.657 -11.400 -11.209 1.00 0.00 C ATOM 184 CE1 TYR A 12 -8.459 -13.491 -12.820 1.00 0.00 C ATOM 185 CE2 TYR A 12 -6.713 -12.248 -11.756 1.00 0.00 C ATOM 186 CZ TYR A 12 -7.119 -13.292 -12.560 1.00 0.00 C ATOM 187 OH TYR A 12 -6.184 -14.140 -13.107 1.00 0.00 O ATOM 0 H TYR A 12 -8.973 -9.105 -12.585 1.00 0.00 H new ATOM 0 HA TYR A 12 -11.547 -10.480 -12.378 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -9.542 -9.962 -10.169 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -10.747 -11.231 -10.265 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -10.444 -12.795 -12.477 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -7.336 -10.584 -10.579 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -8.774 -14.310 -13.450 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -5.663 -12.094 -11.555 1.00 0.00 H new ATOM 0 HH TYR A 12 -5.287 -13.862 -12.827 1.00 0.00 H new ATOM 197 N HIS A 13 -12.796 -8.466 -11.626 1.00 0.00 N ATOM 198 CA HIS A 13 -13.612 -7.399 -11.056 1.00 0.00 C ATOM 199 C HIS A 13 -14.500 -7.933 -9.937 1.00 0.00 C ATOM 200 O HIS A 13 -15.543 -7.355 -9.629 1.00 0.00 O ATOM 201 CB HIS A 13 -14.472 -6.751 -12.141 1.00 0.00 C ATOM 202 CG HIS A 13 -13.789 -5.625 -12.855 1.00 0.00 C ATOM 203 ND1 HIS A 13 -12.423 -5.442 -12.838 1.00 0.00 N ATOM 204 CD2 HIS A 13 -14.292 -4.621 -13.611 1.00 0.00 C ATOM 205 CE1 HIS A 13 -12.115 -4.374 -13.551 1.00 0.00 C ATOM 206 NE2 HIS A 13 -13.232 -3.857 -14.031 1.00 0.00 N ATOM 0 H HIS A 13 -13.262 -9.012 -12.351 1.00 0.00 H new ATOM 0 HA HIS A 13 -12.943 -6.648 -10.637 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -14.758 -7.511 -12.868 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -15.392 -6.379 -11.690 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -15.334 -4.453 -13.841 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -11.119 -3.989 -13.714 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -13.296 -3.025 -14.618 1.00 0.00 H new ATOM 214 N ASP A 14 -14.081 -9.040 -9.333 1.00 0.00 N ATOM 215 CA ASP A 14 -14.839 -9.652 -8.248 1.00 0.00 C ATOM 216 C ASP A 14 -13.922 -10.023 -7.087 1.00 0.00 C ATOM 217 O ASP A 14 -12.831 -10.558 -7.290 1.00 0.00 O ATOM 218 CB ASP A 14 -15.576 -10.895 -8.749 1.00 0.00 C ATOM 219 CG ASP A 14 -16.750 -11.267 -7.866 1.00 0.00 C ATOM 220 OD1 ASP A 14 -16.884 -10.674 -6.775 1.00 0.00 O ATOM 221 OD2 ASP A 14 -17.536 -12.151 -8.266 1.00 0.00 O ATOM 0 H ASP A 14 -13.221 -9.531 -9.576 1.00 0.00 H new ATOM 0 HA ASP A 14 -15.569 -8.925 -7.893 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -15.930 -10.719 -9.765 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -14.880 -11.733 -8.795 1.00 0.00 H new ATOM 226 N ARG A 15 -14.370 -9.736 -5.869 1.00 0.00 N ATOM 227 CA ARG A 15 -13.589 -10.038 -4.676 1.00 0.00 C ATOM 228 C ARG A 15 -13.212 -11.516 -4.632 1.00 0.00 C ATOM 229 O ARG A 15 -12.220 -11.896 -4.010 1.00 0.00 O ATOM 230 CB ARG A 15 -14.375 -9.663 -3.418 1.00 0.00 C ATOM 231 CG ARG A 15 -14.642 -8.173 -3.288 1.00 0.00 C ATOM 232 CD ARG A 15 -13.351 -7.370 -3.315 1.00 0.00 C ATOM 233 NE ARG A 15 -13.566 -5.974 -2.947 1.00 0.00 N ATOM 234 CZ ARG A 15 -12.641 -5.029 -3.075 1.00 0.00 C ATOM 235 NH1 ARG A 15 -11.444 -5.330 -3.559 1.00 0.00 N ATOM 236 NH2 ARG A 15 -12.912 -3.780 -2.718 1.00 0.00 N ATOM 0 H ARG A 15 -15.270 -9.294 -5.683 1.00 0.00 H new ATOM 0 HA ARG A 15 -12.673 -9.449 -4.713 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -15.326 -10.195 -3.422 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -13.824 -10.003 -2.541 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -15.291 -7.847 -4.100 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -15.174 -7.978 -2.357 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -12.631 -7.818 -2.630 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -12.915 -7.419 -4.313 1.00 0.00 H new ATOM 0 HE ARG A 15 -14.476 -5.709 -2.571 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -11.232 -6.289 -3.834 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -10.736 -4.603 -3.656 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -13.832 -3.544 -2.345 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -12.201 -3.056 -2.817 1.00 0.00 H new ATOM 250 N ARG A 16 -14.011 -12.345 -5.296 1.00 0.00 N ATOM 251 CA ARG A 16 -13.763 -13.781 -5.332 1.00 0.00 C ATOM 252 C ARG A 16 -12.454 -14.089 -6.054 1.00 0.00 C ATOM 253 O ARG A 16 -11.507 -14.594 -5.453 1.00 0.00 O ATOM 254 CB ARG A 16 -14.921 -14.504 -6.022 1.00 0.00 C ATOM 255 CG ARG A 16 -16.292 -14.048 -5.549 1.00 0.00 C ATOM 256 CD ARG A 16 -17.401 -14.880 -6.173 1.00 0.00 C ATOM 257 NE ARG A 16 -18.686 -14.186 -6.148 1.00 0.00 N ATOM 258 CZ ARG A 16 -19.838 -14.761 -6.474 1.00 0.00 C ATOM 259 NH1 ARG A 16 -19.866 -16.033 -6.847 1.00 0.00 N ATOM 260 NH2 ARG A 16 -20.966 -14.063 -6.426 1.00 0.00 N ATOM 0 H ARG A 16 -14.836 -12.046 -5.816 1.00 0.00 H new ATOM 0 HA ARG A 16 -13.684 -14.136 -4.304 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -14.847 -14.347 -7.098 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -14.824 -15.576 -5.849 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -16.347 -14.122 -4.463 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -16.436 -12.998 -5.804 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -17.138 -15.120 -7.203 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -17.489 -15.826 -5.638 1.00 0.00 H new ATOM 0 HE ARG A 16 -18.699 -13.206 -5.865 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -19.001 -16.573 -6.884 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -20.752 -16.472 -7.097 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -20.948 -13.084 -6.139 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -21.850 -14.505 -6.677 1.00 0.00 H new ATOM 274 N GLU A 17 -12.411 -13.781 -7.346 1.00 0.00 N ATOM 275 CA GLU A 17 -11.219 -14.026 -8.150 1.00 0.00 C ATOM 276 C GLU A 17 -10.027 -13.242 -7.608 1.00 0.00 C ATOM 277 O GLU A 17 -8.874 -13.614 -7.827 1.00 0.00 O ATOM 278 CB GLU A 17 -11.474 -13.645 -9.610 1.00 0.00 C ATOM 279 CG GLU A 17 -12.328 -14.651 -10.362 1.00 0.00 C ATOM 280 CD GLU A 17 -12.528 -14.275 -11.817 1.00 0.00 C ATOM 281 OE1 GLU A 17 -12.981 -13.142 -12.079 1.00 0.00 O ATOM 282 OE2 GLU A 17 -12.231 -15.114 -12.694 1.00 0.00 O ATOM 0 H GLU A 17 -13.187 -13.362 -7.858 1.00 0.00 H new ATOM 0 HA GLU A 17 -10.987 -15.090 -8.095 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -11.962 -12.671 -9.642 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -10.517 -13.539 -10.121 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -11.859 -15.634 -10.306 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -13.300 -14.733 -9.875 1.00 0.00 H new ATOM 289 N LYS A 18 -10.314 -12.155 -6.901 1.00 0.00 N ATOM 290 CA LYS A 18 -9.268 -11.317 -6.327 1.00 0.00 C ATOM 291 C LYS A 18 -8.484 -12.079 -5.263 1.00 0.00 C ATOM 292 O LYS A 18 -7.319 -11.778 -5.000 1.00 0.00 O ATOM 293 CB LYS A 18 -9.876 -10.051 -5.719 1.00 0.00 C ATOM 294 CG LYS A 18 -8.873 -8.926 -5.529 1.00 0.00 C ATOM 295 CD LYS A 18 -8.996 -7.879 -6.623 1.00 0.00 C ATOM 296 CE LYS A 18 -8.397 -8.367 -7.932 1.00 0.00 C ATOM 297 NZ LYS A 18 -8.126 -7.244 -8.872 1.00 0.00 N ATOM 0 H LYS A 18 -11.263 -11.833 -6.711 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.583 -11.035 -7.127 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.684 -9.701 -6.361 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.320 -10.298 -4.754 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.029 -8.458 -4.557 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.863 -9.335 -5.527 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.047 -7.630 -6.773 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.493 -6.964 -6.310 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.470 -8.903 -7.729 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.079 -9.076 -8.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.148 -7.597 -9.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.852 -6.509 -8.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.189 -6.841 -8.670 1.00 0.00 H new ATOM 311 N LYS A 19 -9.129 -13.068 -4.654 1.00 0.00 N ATOM 312 CA LYS A 19 -8.492 -13.875 -3.620 1.00 0.00 C ATOM 313 C LYS A 19 -7.195 -14.493 -4.134 1.00 0.00 C ATOM 314 O LYS A 19 -6.126 -14.271 -3.568 1.00 0.00 O ATOM 315 CB LYS A 19 -9.442 -14.978 -3.148 1.00 0.00 C ATOM 316 CG LYS A 19 -10.649 -14.456 -2.387 1.00 0.00 C ATOM 317 CD LYS A 19 -10.265 -13.961 -1.003 1.00 0.00 C ATOM 318 CE LYS A 19 -11.489 -13.555 -0.197 1.00 0.00 C ATOM 319 NZ LYS A 19 -11.894 -12.149 -0.474 1.00 0.00 N ATOM 0 H LYS A 19 -10.093 -13.330 -4.859 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.255 -13.223 -2.779 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -9.786 -15.545 -4.013 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -8.893 -15.671 -2.511 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -11.111 -13.645 -2.949 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.394 -15.247 -2.298 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.722 -14.744 -0.473 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.589 -13.110 -1.094 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -12.317 -14.224 -0.432 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -11.278 -13.669 0.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -12.732 -11.911 0.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.114 -11.508 -0.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -12.120 -12.045 -1.484 1.00 0.00 H new ATOM 333 N GLN A 20 -7.300 -15.267 -5.209 1.00 0.00 N ATOM 334 CA GLN A 20 -6.134 -15.915 -5.799 1.00 0.00 C ATOM 335 C GLN A 20 -5.050 -14.894 -6.125 1.00 0.00 C ATOM 336 O GLN A 20 -3.858 -15.175 -5.996 1.00 0.00 O ATOM 337 CB GLN A 20 -6.533 -16.676 -7.065 1.00 0.00 C ATOM 338 CG GLN A 20 -5.357 -17.312 -7.788 1.00 0.00 C ATOM 339 CD GLN A 20 -4.722 -18.435 -6.993 1.00 0.00 C ATOM 340 OE1 GLN A 20 -5.404 -19.165 -6.273 1.00 0.00 O ATOM 341 NE2 GLN A 20 -3.408 -18.581 -7.119 1.00 0.00 N ATOM 0 H GLN A 20 -8.179 -15.461 -5.689 1.00 0.00 H new ATOM 0 HA GLN A 20 -5.735 -16.621 -5.070 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -7.250 -17.453 -6.801 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -7.040 -15.992 -7.745 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -5.693 -17.698 -8.750 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -4.607 -16.549 -7.995 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.881 -17.954 -7.727 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -2.926 -19.320 -6.608 1.00 0.00 H new ATOM 350 N CYS A 21 -5.470 -13.707 -6.549 1.00 0.00 N ATOM 351 CA CYS A 21 -4.536 -12.643 -6.895 1.00 0.00 C ATOM 352 C CYS A 21 -3.763 -12.176 -5.665 1.00 0.00 C ATOM 353 O CYS A 21 -2.545 -12.011 -5.711 1.00 0.00 O ATOM 354 CB CYS A 21 -5.283 -11.463 -7.520 1.00 0.00 C ATOM 355 SG CYS A 21 -4.244 -9.994 -7.809 1.00 0.00 S ATOM 0 H CYS A 21 -6.453 -13.458 -6.661 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.825 -13.039 -7.620 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.715 -11.782 -8.469 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -6.112 -11.186 -6.869 1.00 0.00 H new ATOM 360 N MET A 22 -4.481 -11.966 -4.567 1.00 0.00 N ATOM 361 CA MET A 22 -3.863 -11.520 -3.323 1.00 0.00 C ATOM 362 C MET A 22 -2.885 -12.565 -2.797 1.00 0.00 C ATOM 363 O MET A 22 -1.758 -12.242 -2.421 1.00 0.00 O ATOM 364 CB MET A 22 -4.935 -11.233 -2.270 1.00 0.00 C ATOM 365 CG MET A 22 -5.790 -10.017 -2.589 1.00 0.00 C ATOM 366 SD MET A 22 -5.082 -8.485 -1.953 1.00 0.00 S ATOM 367 CE MET A 22 -5.047 -7.486 -3.439 1.00 0.00 C ATOM 0 H MET A 22 -5.491 -12.097 -4.513 1.00 0.00 H new ATOM 0 HA MET A 22 -3.312 -10.603 -3.529 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.581 -12.106 -2.174 1.00 0.00 H new ATOM 0 HB3 MET A 22 -4.453 -11.085 -1.304 1.00 0.00 H new ATOM 0 HG2 MET A 22 -5.911 -9.936 -3.669 1.00 0.00 H new ATOM 0 HG3 MET A 22 -6.785 -10.156 -2.166 1.00 0.00 H new ATOM 0 HE1 MET A 22 -4.633 -6.505 -3.208 1.00 0.00 H new ATOM 0 HE2 MET A 22 -4.426 -7.974 -4.191 1.00 0.00 H new ATOM 0 HE3 MET A 22 -6.060 -7.371 -3.824 1.00 0.00 H new ATOM 377 N LYS A 23 -3.322 -13.820 -2.773 1.00 0.00 N ATOM 378 CA LYS A 23 -2.485 -14.913 -2.295 1.00 0.00 C ATOM 379 C LYS A 23 -1.152 -14.943 -3.036 1.00 0.00 C ATOM 380 O LYS A 23 -0.094 -15.089 -2.426 1.00 0.00 O ATOM 381 CB LYS A 23 -3.208 -16.251 -2.469 1.00 0.00 C ATOM 382 CG LYS A 23 -3.601 -16.906 -1.156 1.00 0.00 C ATOM 383 CD LYS A 23 -2.381 -17.358 -0.372 1.00 0.00 C ATOM 384 CE LYS A 23 -1.897 -18.725 -0.832 1.00 0.00 C ATOM 385 NZ LYS A 23 -1.014 -18.627 -2.027 1.00 0.00 N ATOM 0 H LYS A 23 -4.252 -14.105 -3.080 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.288 -14.749 -1.236 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.104 -16.095 -3.070 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.565 -16.932 -3.027 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.180 -16.203 -0.557 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.245 -17.763 -1.354 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.580 -16.628 -0.491 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.623 -17.395 0.690 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.356 -19.211 -0.020 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.756 -19.355 -1.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.236 -19.311 -1.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.565 -18.836 -2.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.624 -17.665 -2.092 1.00 0.00 H new ATOM 399 N GLY A 24 -1.211 -14.802 -4.357 1.00 0.00 N ATOM 400 CA GLY A 24 -0.002 -14.814 -5.159 1.00 0.00 C ATOM 401 C GLY A 24 0.827 -13.559 -4.977 1.00 0.00 C ATOM 402 O GLY A 24 2.056 -13.601 -5.054 1.00 0.00 O ATOM 0 H GLY A 24 -2.075 -14.680 -4.886 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.598 -15.684 -4.893 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -0.268 -14.920 -6.211 1.00 0.00 H new ATOM 406 N CYS A 25 0.156 -12.438 -4.736 1.00 0.00 N ATOM 407 CA CYS A 25 0.838 -11.164 -4.544 1.00 0.00 C ATOM 408 C CYS A 25 1.285 -10.999 -3.095 1.00 0.00 C ATOM 409 O CYS A 25 1.869 -9.979 -2.727 1.00 0.00 O ATOM 410 CB CYS A 25 -0.080 -10.006 -4.942 1.00 0.00 C ATOM 411 SG CYS A 25 0.789 -8.426 -5.205 1.00 0.00 S ATOM 0 H CYS A 25 -0.860 -12.386 -4.669 1.00 0.00 H new ATOM 0 HA CYS A 25 1.722 -11.154 -5.181 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.610 -10.274 -5.856 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.833 -9.870 -4.166 1.00 0.00 H new ATOM 416 N ARG A 26 1.007 -12.008 -2.277 1.00 0.00 N ATOM 417 CA ARG A 26 1.379 -11.975 -0.868 1.00 0.00 C ATOM 418 C ARG A 26 2.847 -12.352 -0.684 1.00 0.00 C ATOM 419 O ARG A 26 3.360 -12.364 0.435 1.00 0.00 O ATOM 420 CB ARG A 26 0.493 -12.926 -0.061 1.00 0.00 C ATOM 421 CG ARG A 26 -0.318 -12.232 1.021 1.00 0.00 C ATOM 422 CD ARG A 26 0.003 -12.788 2.400 1.00 0.00 C ATOM 423 NE ARG A 26 -1.135 -12.688 3.309 1.00 0.00 N ATOM 424 CZ ARG A 26 -2.161 -13.532 3.297 1.00 0.00 C ATOM 425 NH1 ARG A 26 -2.191 -14.533 2.429 1.00 0.00 N ATOM 426 NH2 ARG A 26 -3.160 -13.375 4.157 1.00 0.00 N ATOM 0 H ARG A 26 0.525 -12.859 -2.566 1.00 0.00 H new ATOM 0 HA ARG A 26 1.234 -10.958 -0.504 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.188 -13.439 -0.740 1.00 0.00 H new ATOM 0 HB3 ARG A 26 1.120 -13.690 0.400 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -0.112 -11.162 1.002 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -1.381 -12.356 0.816 1.00 0.00 H new ATOM 0 HD2 ARG A 26 0.304 -13.832 2.309 1.00 0.00 H new ATOM 0 HD3 ARG A 26 0.851 -12.248 2.820 1.00 0.00 H new ATOM 0 HE ARG A 26 -1.143 -11.929 3.990 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -1.425 -14.657 1.767 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -2.980 -15.179 2.423 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -3.140 -12.606 4.827 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -3.948 -14.023 4.148 1.00 0.00 H new ATOM 440 N TYR A 27 3.515 -12.661 -1.790 1.00 0.00 N ATOM 441 CA TYR A 27 4.922 -13.041 -1.751 1.00 0.00 C ATOM 442 C TYR A 27 5.814 -11.814 -1.587 1.00 0.00 C ATOM 443 O TYR A 27 6.511 -11.668 -0.583 1.00 0.00 O ATOM 444 CB TYR A 27 5.304 -13.796 -3.025 1.00 0.00 C ATOM 445 CG TYR A 27 4.867 -15.243 -3.026 1.00 0.00 C ATOM 446 CD1 TYR A 27 3.520 -15.582 -2.976 1.00 0.00 C ATOM 447 CD2 TYR A 27 5.799 -16.271 -3.074 1.00 0.00 C ATOM 448 CE1 TYR A 27 3.115 -16.903 -2.976 1.00 0.00 C ATOM 449 CE2 TYR A 27 5.404 -17.595 -3.076 1.00 0.00 C ATOM 450 CZ TYR A 27 4.061 -17.906 -3.026 1.00 0.00 C ATOM 451 OH TYR A 27 3.663 -19.223 -3.026 1.00 0.00 O ATOM 0 H TYR A 27 3.105 -12.656 -2.724 1.00 0.00 H new ATOM 0 HA TYR A 27 5.071 -13.694 -0.891 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.861 -13.291 -3.883 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.386 -13.752 -3.153 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.777 -14.799 -2.936 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.851 -16.031 -3.110 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.064 -17.149 -2.937 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.143 -18.382 -3.116 1.00 0.00 H new ATOM 0 HH TYR A 27 4.452 -19.803 -3.066 1.00 0.00 H new ATOM 461 N GLY A 28 5.786 -10.932 -2.582 1.00 0.00 N ATOM 462 CA GLY A 28 6.594 -9.728 -2.530 1.00 0.00 C ATOM 463 C GLY A 28 6.009 -8.677 -1.608 1.00 0.00 C ATOM 464 O GLY A 28 4.804 -8.427 -1.626 1.00 0.00 O ATOM 0 H GLY A 28 5.218 -11.030 -3.423 1.00 0.00 H new ATOM 0 HA2 GLY A 28 7.599 -9.983 -2.194 1.00 0.00 H new ATOM 0 HA3 GLY A 28 6.689 -9.314 -3.534 1.00 0.00 H new TER 468 GLY A 28