USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 240 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 NoAdj-H: A 122 HIS HE2 : A 122 HIS NE2 : A 1 ZNZN :(H bumps) USER MOD NoAdj-H: A 126 HIS HE2 : A 126 HIS NE2 : A 1 ZNZN :(H bumps) USER MOD Single : A 103 SER OG : rot 37:sc= 0.0144 USER MOD Single : A 110 THR OG1 : rot -50:sc= 0.266! USER MOD Single : A 116 GLN : amide:sc= -1.19 X(o=-1.2,f=-1.5) USER MOD Single : A 120 LYS NZ :NH3+ -154:sc= -0.344 (180deg=-1.26!) USER MOD Single : A 123 TYR OH : rot 180:sc= 0 USER MOD Single : A 125 SER OG : rot -81:sc= 0.817 USER MOD Single : A 127 THR OG1 : rot 24:sc= -1.2 USER MOD Single : A 128 ASN : amide:sc= -0.838 K(o=-0.84,f=-3.4!) USER MOD Single : A 130 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 102 -1.806 -1.311 -2.794 1.00 0.00 N ATOM 2 CA ARG A 102 -0.863 -1.692 -3.831 1.00 0.00 C ATOM 3 C ARG A 102 0.403 -2.283 -3.207 1.00 0.00 C ATOM 4 O ARG A 102 1.515 -1.956 -3.622 1.00 0.00 O ATOM 5 CB ARG A 102 -0.483 -0.491 -4.699 1.00 0.00 C ATOM 6 CG ARG A 102 -1.730 0.220 -5.227 1.00 0.00 C ATOM 7 CD ARG A 102 -2.792 -0.789 -5.669 1.00 0.00 C ATOM 8 NE ARG A 102 -2.240 -1.679 -6.713 1.00 0.00 N ATOM 9 CZ ARG A 102 -2.743 -2.884 -7.016 1.00 0.00 C ATOM 10 NH1 ARG A 102 -3.125 -3.716 -6.038 1.00 0.00 N ATOM 11 NH2 ARG A 102 -2.864 -3.257 -8.298 1.00 0.00 N ATOM 0 HA ARG A 102 -1.346 -2.441 -4.459 1.00 0.00 H new ATOM 0 HB2 ARG A 102 0.119 0.207 -4.117 1.00 0.00 H new ATOM 0 HB3 ARG A 102 0.133 -0.822 -5.535 1.00 0.00 H new ATOM 0 HG2 ARG A 102 -2.139 0.868 -4.452 1.00 0.00 H new ATOM 0 HG3 ARG A 102 -1.460 0.860 -6.067 1.00 0.00 H new ATOM 0 HD2 ARG A 102 -3.123 -1.379 -4.814 1.00 0.00 H new ATOM 0 HD3 ARG A 102 -3.667 -0.264 -6.052 1.00 0.00 H new ATOM 0 HE ARG A 102 -1.426 -1.356 -7.235 1.00 0.00 H new ATOM 0 HH11 ARG A 102 -3.033 -3.433 -5.062 1.00 0.00 H new ATOM 0 HH12 ARG A 102 -3.508 -4.633 -6.269 1.00 0.00 H new ATOM 0 HH21 ARG A 102 -2.573 -2.624 -9.043 1.00 0.00 H new ATOM 0 HH22 ARG A 102 -3.247 -4.174 -8.528 1.00 0.00 H new ATOM 25 N SER A 103 0.193 -3.141 -2.220 1.00 0.00 N ATOM 26 CA SER A 103 1.303 -3.778 -1.534 1.00 0.00 C ATOM 27 C SER A 103 0.859 -5.123 -0.956 1.00 0.00 C ATOM 28 O SER A 103 -0.337 -5.396 -0.857 1.00 0.00 O ATOM 29 CB SER A 103 1.855 -2.881 -0.424 1.00 0.00 C ATOM 30 OG SER A 103 3.030 -2.188 -0.833 1.00 0.00 O ATOM 0 H SER A 103 -0.730 -3.410 -1.879 1.00 0.00 H new ATOM 0 HA SER A 103 2.100 -3.945 -2.259 1.00 0.00 H new ATOM 0 HB2 SER A 103 1.093 -2.160 -0.128 1.00 0.00 H new ATOM 0 HB3 SER A 103 2.079 -3.487 0.454 1.00 0.00 H new ATOM 0 HG SER A 103 2.946 -1.929 -1.774 1.00 0.00 H new ATOM 36 N PHE A 104 1.845 -5.930 -0.591 1.00 0.00 N ATOM 37 CA PHE A 104 1.569 -7.240 -0.026 1.00 0.00 C ATOM 38 C PHE A 104 1.306 -7.144 1.478 1.00 0.00 C ATOM 39 O PHE A 104 2.237 -6.990 2.267 1.00 0.00 O ATOM 40 CB PHE A 104 2.814 -8.099 -0.261 1.00 0.00 C ATOM 41 CG PHE A 104 3.455 -7.902 -1.635 1.00 0.00 C ATOM 42 CD1 PHE A 104 2.722 -8.103 -2.763 1.00 0.00 C ATOM 43 CD2 PHE A 104 4.760 -7.527 -1.730 1.00 0.00 C ATOM 44 CE1 PHE A 104 3.318 -7.921 -4.039 1.00 0.00 C ATOM 45 CE2 PHE A 104 5.355 -7.345 -3.006 1.00 0.00 C ATOM 46 CZ PHE A 104 4.622 -7.545 -4.133 1.00 0.00 C ATOM 0 H PHE A 104 2.836 -5.702 -0.676 1.00 0.00 H new ATOM 0 HA PHE A 104 0.684 -7.669 -0.495 1.00 0.00 H new ATOM 0 HB2 PHE A 104 3.551 -7.870 0.509 1.00 0.00 H new ATOM 0 HB3 PHE A 104 2.546 -9.149 -0.144 1.00 0.00 H new ATOM 0 HD1 PHE A 104 1.687 -8.401 -2.688 1.00 0.00 H new ATOM 0 HD2 PHE A 104 5.343 -7.368 -0.835 1.00 0.00 H new ATOM 0 HE1 PHE A 104 2.736 -8.081 -4.935 1.00 0.00 H new ATOM 0 HE2 PHE A 104 6.390 -7.048 -3.081 1.00 0.00 H new ATOM 0 HZ PHE A 104 5.075 -7.405 -5.103 1.00 0.00 H new ATOM 56 N VAL A 105 0.033 -7.240 1.830 1.00 0.00 N ATOM 57 CA VAL A 105 -0.365 -7.167 3.227 1.00 0.00 C ATOM 58 C VAL A 105 -1.269 -8.355 3.559 1.00 0.00 C ATOM 59 O VAL A 105 -1.997 -8.847 2.696 1.00 0.00 O ATOM 60 CB VAL A 105 -1.026 -5.816 3.512 1.00 0.00 C ATOM 61 CG1 VAL A 105 -1.606 -5.777 4.927 1.00 0.00 C ATOM 62 CG2 VAL A 105 -0.039 -4.666 3.292 1.00 0.00 C ATOM 0 H VAL A 105 -0.737 -7.368 1.173 1.00 0.00 H new ATOM 0 HA VAL A 105 0.508 -7.232 3.876 1.00 0.00 H new ATOM 0 HB VAL A 105 -1.850 -5.691 2.809 1.00 0.00 H new ATOM 0 HG11 VAL A 105 -2.070 -4.806 5.104 1.00 0.00 H new ATOM 0 HG12 VAL A 105 -2.355 -6.562 5.035 1.00 0.00 H new ATOM 0 HG13 VAL A 105 -0.808 -5.935 5.652 1.00 0.00 H new ATOM 0 HG21 VAL A 105 -0.533 -3.717 3.501 1.00 0.00 H new ATOM 0 HG22 VAL A 105 0.814 -4.786 3.960 1.00 0.00 H new ATOM 0 HG23 VAL A 105 0.306 -4.675 2.258 1.00 0.00 H new ATOM 72 N CYS A 106 -1.193 -8.784 4.810 1.00 0.00 N ATOM 73 CA CYS A 106 -1.996 -9.907 5.266 1.00 0.00 C ATOM 74 C CYS A 106 -3.236 -9.355 5.971 1.00 0.00 C ATOM 75 O CYS A 106 -3.230 -9.161 7.186 1.00 0.00 O ATOM 76 CB CYS A 106 -1.194 -10.843 6.171 1.00 0.00 C ATOM 77 SG CYS A 106 -2.295 -12.120 6.884 1.00 0.00 S ATOM 0 H CYS A 106 -0.588 -8.375 5.522 1.00 0.00 H new ATOM 0 HA CYS A 106 -2.304 -10.510 4.411 1.00 0.00 H new ATOM 0 HB2 CYS A 106 -0.395 -11.317 5.601 1.00 0.00 H new ATOM 0 HB3 CYS A 106 -0.720 -10.272 6.970 1.00 0.00 H new ATOM 82 N GLU A 107 -4.271 -9.117 5.179 1.00 0.00 N ATOM 83 CA GLU A 107 -5.517 -8.592 5.712 1.00 0.00 C ATOM 84 C GLU A 107 -5.860 -9.279 7.035 1.00 0.00 C ATOM 85 O GLU A 107 -6.528 -8.696 7.887 1.00 0.00 O ATOM 86 CB GLU A 107 -6.655 -8.748 4.702 1.00 0.00 C ATOM 87 CG GLU A 107 -6.524 -7.730 3.566 1.00 0.00 C ATOM 88 CD GLU A 107 -6.586 -6.299 4.103 1.00 0.00 C ATOM 89 OE1 GLU A 107 -5.515 -5.798 4.509 1.00 0.00 O ATOM 90 OE2 GLU A 107 -7.703 -5.739 4.096 1.00 0.00 O ATOM 0 H GLU A 107 -4.272 -9.278 4.172 1.00 0.00 H new ATOM 0 HA GLU A 107 -5.387 -7.526 5.901 1.00 0.00 H new ATOM 0 HB2 GLU A 107 -6.647 -9.758 4.293 1.00 0.00 H new ATOM 0 HB3 GLU A 107 -7.613 -8.616 5.205 1.00 0.00 H new ATOM 0 HG2 GLU A 107 -5.581 -7.885 3.041 1.00 0.00 H new ATOM 0 HG3 GLU A 107 -7.322 -7.885 2.840 1.00 0.00 H new ATOM 97 N VAL A 108 -5.387 -10.511 7.165 1.00 0.00 N ATOM 98 CA VAL A 108 -5.636 -11.284 8.370 1.00 0.00 C ATOM 99 C VAL A 108 -5.129 -10.505 9.585 1.00 0.00 C ATOM 100 O VAL A 108 -5.921 -9.974 10.362 1.00 0.00 O ATOM 101 CB VAL A 108 -5.002 -12.670 8.242 1.00 0.00 C ATOM 102 CG1 VAL A 108 -5.101 -13.443 9.559 1.00 0.00 C ATOM 103 CG2 VAL A 108 -5.636 -13.459 7.094 1.00 0.00 C ATOM 0 H VAL A 108 -4.833 -10.992 6.456 1.00 0.00 H new ATOM 0 HA VAL A 108 -6.706 -11.441 8.508 1.00 0.00 H new ATOM 0 HB VAL A 108 -3.945 -12.535 8.012 1.00 0.00 H new ATOM 0 HG11 VAL A 108 -4.643 -14.425 9.440 1.00 0.00 H new ATOM 0 HG12 VAL A 108 -4.582 -12.893 10.344 1.00 0.00 H new ATOM 0 HG13 VAL A 108 -6.149 -13.563 9.833 1.00 0.00 H new ATOM 0 HG21 VAL A 108 -5.167 -14.441 7.025 1.00 0.00 H new ATOM 0 HG22 VAL A 108 -6.703 -13.579 7.281 1.00 0.00 H new ATOM 0 HG23 VAL A 108 -5.490 -12.920 6.158 1.00 0.00 H new ATOM 113 N CYS A 109 -3.811 -10.461 9.711 1.00 0.00 N ATOM 114 CA CYS A 109 -3.188 -9.754 10.818 1.00 0.00 C ATOM 115 C CYS A 109 -2.647 -8.423 10.296 1.00 0.00 C ATOM 116 O CYS A 109 -2.105 -7.626 11.060 1.00 0.00 O ATOM 117 CB CYS A 109 -2.094 -10.595 11.481 1.00 0.00 C ATOM 118 SG CYS A 109 -0.576 -10.565 10.459 1.00 0.00 S ATOM 0 H CYS A 109 -3.157 -10.903 9.065 1.00 0.00 H new ATOM 0 HA CYS A 109 -3.929 -9.563 11.594 1.00 0.00 H new ATOM 0 HB2 CYS A 109 -1.879 -10.208 12.477 1.00 0.00 H new ATOM 0 HB3 CYS A 109 -2.438 -11.622 11.606 1.00 0.00 H new ATOM 123 N THR A 110 -2.813 -8.222 8.997 1.00 0.00 N ATOM 124 CA THR A 110 -2.349 -7.000 8.363 1.00 0.00 C ATOM 125 C THR A 110 -0.823 -7.009 8.240 1.00 0.00 C ATOM 126 O THR A 110 -0.199 -5.956 8.125 1.00 0.00 O ATOM 127 CB THR A 110 -2.885 -5.815 9.169 1.00 0.00 C ATOM 128 OG1 THR A 110 -1.896 -5.601 10.172 1.00 0.00 O ATOM 129 CG2 THR A 110 -4.147 -6.168 9.959 1.00 0.00 C ATOM 0 H THR A 110 -3.263 -8.885 8.366 1.00 0.00 H new ATOM 0 HA THR A 110 -2.727 -6.916 7.344 1.00 0.00 H new ATOM 0 HB THR A 110 -3.098 -4.985 8.496 1.00 0.00 H new ATOM 0 HG1 THR A 110 -1.693 -6.450 10.617 1.00 0.00 H new ATOM 0 HG21 THR A 110 -4.486 -5.293 10.513 1.00 0.00 H new ATOM 0 HG22 THR A 110 -4.930 -6.487 9.271 1.00 0.00 H new ATOM 0 HG23 THR A 110 -3.926 -6.976 10.657 1.00 0.00 H new ATOM 137 N ARG A 111 -0.267 -8.212 8.267 1.00 0.00 N ATOM 138 CA ARG A 111 1.173 -8.373 8.161 1.00 0.00 C ATOM 139 C ARG A 111 1.639 -8.050 6.740 1.00 0.00 C ATOM 140 O ARG A 111 1.136 -8.620 5.773 1.00 0.00 O ATOM 141 CB ARG A 111 1.596 -9.799 8.516 1.00 0.00 C ATOM 142 CG ARG A 111 2.232 -9.853 9.907 1.00 0.00 C ATOM 143 CD ARG A 111 3.755 -9.957 9.809 1.00 0.00 C ATOM 144 NE ARG A 111 4.369 -8.629 10.033 1.00 0.00 N ATOM 145 CZ ARG A 111 5.688 -8.397 10.011 1.00 0.00 C ATOM 146 NH1 ARG A 111 6.497 -9.198 9.304 1.00 0.00 N ATOM 147 NH2 ARG A 111 6.200 -7.364 10.694 1.00 0.00 N ATOM 0 H ARG A 111 -0.788 -9.084 8.361 1.00 0.00 H new ATOM 0 HA ARG A 111 1.636 -7.683 8.866 1.00 0.00 H new ATOM 0 HB2 ARG A 111 0.728 -10.458 8.483 1.00 0.00 H new ATOM 0 HB3 ARG A 111 2.304 -10.167 7.774 1.00 0.00 H new ATOM 0 HG2 ARG A 111 1.960 -8.960 10.470 1.00 0.00 H new ATOM 0 HG3 ARG A 111 1.840 -10.708 10.457 1.00 0.00 H new ATOM 0 HD2 ARG A 111 4.127 -10.668 10.547 1.00 0.00 H new ATOM 0 HD3 ARG A 111 4.039 -10.337 8.828 1.00 0.00 H new ATOM 0 HE ARG A 111 3.748 -7.840 10.216 1.00 0.00 H new ATOM 0 HH11 ARG A 111 6.108 -9.984 8.783 1.00 0.00 H new ATOM 0 HH12 ARG A 111 7.501 -9.022 9.287 1.00 0.00 H new ATOM 0 HH21 ARG A 111 5.585 -6.753 11.232 1.00 0.00 H new ATOM 0 HH22 ARG A 111 7.205 -7.189 10.676 1.00 0.00 H new ATOM 161 N ALA A 112 2.595 -7.136 6.658 1.00 0.00 N ATOM 162 CA ALA A 112 3.135 -6.730 5.372 1.00 0.00 C ATOM 163 C ALA A 112 4.454 -7.464 5.122 1.00 0.00 C ATOM 164 O ALA A 112 5.258 -7.630 6.038 1.00 0.00 O ATOM 165 CB ALA A 112 3.300 -5.209 5.345 1.00 0.00 C ATOM 0 H ALA A 112 3.010 -6.665 7.462 1.00 0.00 H new ATOM 0 HA ALA A 112 2.451 -6.998 4.567 1.00 0.00 H new ATOM 0 HB1 ALA A 112 3.705 -4.904 4.380 1.00 0.00 H new ATOM 0 HB2 ALA A 112 2.330 -4.735 5.498 1.00 0.00 H new ATOM 0 HB3 ALA A 112 3.982 -4.903 6.138 1.00 0.00 H new ATOM 171 N PHE A 113 4.635 -7.883 3.878 1.00 0.00 N ATOM 172 CA PHE A 113 5.842 -8.595 3.497 1.00 0.00 C ATOM 173 C PHE A 113 6.454 -7.997 2.229 1.00 0.00 C ATOM 174 O PHE A 113 5.754 -7.376 1.431 1.00 0.00 O ATOM 175 CB PHE A 113 5.438 -10.044 3.220 1.00 0.00 C ATOM 176 CG PHE A 113 4.997 -10.816 4.466 1.00 0.00 C ATOM 177 CD1 PHE A 113 5.928 -11.296 5.333 1.00 0.00 C ATOM 178 CD2 PHE A 113 3.674 -11.023 4.705 1.00 0.00 C ATOM 179 CE1 PHE A 113 5.519 -12.011 6.490 1.00 0.00 C ATOM 180 CE2 PHE A 113 3.266 -11.739 5.861 1.00 0.00 C ATOM 181 CZ PHE A 113 4.196 -12.218 6.729 1.00 0.00 C ATOM 0 H PHE A 113 3.966 -7.743 3.121 1.00 0.00 H new ATOM 0 HA PHE A 113 6.583 -8.525 4.294 1.00 0.00 H new ATOM 0 HB2 PHE A 113 4.625 -10.051 2.494 1.00 0.00 H new ATOM 0 HB3 PHE A 113 6.279 -10.564 2.762 1.00 0.00 H new ATOM 0 HD1 PHE A 113 6.978 -11.134 5.142 1.00 0.00 H new ATOM 0 HD2 PHE A 113 2.934 -10.643 4.016 1.00 0.00 H new ATOM 0 HE1 PHE A 113 6.258 -12.390 7.180 1.00 0.00 H new ATOM 0 HE2 PHE A 113 2.216 -11.903 6.051 1.00 0.00 H new ATOM 0 HZ PHE A 113 3.885 -12.763 7.608 1.00 0.00 H new ATOM 191 N ALA A 114 7.753 -8.207 2.081 1.00 0.00 N ATOM 192 CA ALA A 114 8.467 -7.697 0.922 1.00 0.00 C ATOM 193 C ALA A 114 8.292 -8.668 -0.247 1.00 0.00 C ATOM 194 O ALA A 114 8.148 -8.245 -1.393 1.00 0.00 O ATOM 195 CB ALA A 114 9.938 -7.477 1.284 1.00 0.00 C ATOM 0 H ALA A 114 8.331 -8.724 2.744 1.00 0.00 H new ATOM 0 HA ALA A 114 8.060 -6.734 0.614 1.00 0.00 H new ATOM 0 HB1 ALA A 114 10.473 -7.095 0.415 1.00 0.00 H new ATOM 0 HB2 ALA A 114 10.008 -6.757 2.099 1.00 0.00 H new ATOM 0 HB3 ALA A 114 10.381 -8.423 1.596 1.00 0.00 H new ATOM 201 N ARG A 115 8.312 -9.950 0.083 1.00 0.00 N ATOM 202 CA ARG A 115 8.158 -10.985 -0.926 1.00 0.00 C ATOM 203 C ARG A 115 6.753 -11.587 -0.859 1.00 0.00 C ATOM 204 O ARG A 115 6.339 -12.090 0.185 1.00 0.00 O ATOM 205 CB ARG A 115 9.192 -12.096 -0.737 1.00 0.00 C ATOM 206 CG ARG A 115 10.539 -11.523 -0.290 1.00 0.00 C ATOM 207 CD ARG A 115 10.994 -10.402 -1.225 1.00 0.00 C ATOM 208 NE ARG A 115 12.468 -10.420 -1.357 1.00 0.00 N ATOM 209 CZ ARG A 115 13.207 -9.349 -1.677 1.00 0.00 C ATOM 210 NH1 ARG A 115 12.871 -8.594 -2.733 1.00 0.00 N ATOM 211 NH2 ARG A 115 14.282 -9.032 -0.942 1.00 0.00 N ATOM 0 H ARG A 115 8.432 -10.297 1.035 1.00 0.00 H new ATOM 0 HA ARG A 115 8.312 -10.523 -1.901 1.00 0.00 H new ATOM 0 HB2 ARG A 115 8.833 -12.810 0.004 1.00 0.00 H new ATOM 0 HB3 ARG A 115 9.318 -12.643 -1.671 1.00 0.00 H new ATOM 0 HG2 ARG A 115 10.456 -11.142 0.728 1.00 0.00 H new ATOM 0 HG3 ARG A 115 11.288 -12.315 -0.274 1.00 0.00 H new ATOM 0 HD2 ARG A 115 10.531 -10.524 -2.204 1.00 0.00 H new ATOM 0 HD3 ARG A 115 10.667 -9.438 -0.836 1.00 0.00 H new ATOM 0 HE ARG A 115 12.952 -11.303 -1.194 1.00 0.00 H new ATOM 0 HH11 ARG A 115 12.053 -8.835 -3.293 1.00 0.00 H new ATOM 0 HH12 ARG A 115 13.433 -7.779 -2.977 1.00 0.00 H new ATOM 0 HH21 ARG A 115 14.538 -9.606 -0.139 1.00 0.00 H new ATOM 0 HH22 ARG A 115 14.844 -8.217 -1.186 1.00 0.00 H new ATOM 225 N GLN A 116 6.059 -11.516 -1.985 1.00 0.00 N ATOM 226 CA GLN A 116 4.709 -12.049 -2.066 1.00 0.00 C ATOM 227 C GLN A 116 4.649 -13.444 -1.441 1.00 0.00 C ATOM 228 O GLN A 116 3.795 -13.714 -0.599 1.00 0.00 O ATOM 229 CB GLN A 116 4.217 -12.076 -3.515 1.00 0.00 C ATOM 230 CG GLN A 116 3.518 -10.766 -3.882 1.00 0.00 C ATOM 231 CD GLN A 116 1.997 -10.927 -3.846 1.00 0.00 C ATOM 232 OE1 GLN A 116 1.425 -11.458 -2.908 1.00 0.00 O ATOM 233 NE2 GLN A 116 1.376 -10.441 -4.917 1.00 0.00 N ATOM 0 H GLN A 116 6.405 -11.098 -2.848 1.00 0.00 H new ATOM 0 HA GLN A 116 4.046 -11.392 -1.503 1.00 0.00 H new ATOM 0 HB2 GLN A 116 5.060 -12.243 -4.186 1.00 0.00 H new ATOM 0 HB3 GLN A 116 3.529 -12.910 -3.654 1.00 0.00 H new ATOM 0 HG2 GLN A 116 3.821 -9.982 -3.188 1.00 0.00 H new ATOM 0 HG3 GLN A 116 3.830 -10.449 -4.877 1.00 0.00 H new ATOM 0 HE21 GLN A 116 1.915 -10.009 -5.667 1.00 0.00 H new ATOM 0 HE22 GLN A 116 0.360 -10.501 -4.988 1.00 0.00 H new ATOM 242 N GLU A 117 5.570 -14.292 -1.876 1.00 0.00 N ATOM 243 CA GLU A 117 5.632 -15.653 -1.369 1.00 0.00 C ATOM 244 C GLU A 117 5.573 -15.652 0.160 1.00 0.00 C ATOM 245 O GLU A 117 4.964 -16.536 0.761 1.00 0.00 O ATOM 246 CB GLU A 117 6.890 -16.366 -1.868 1.00 0.00 C ATOM 247 CG GLU A 117 7.479 -17.265 -0.780 1.00 0.00 C ATOM 248 CD GLU A 117 8.383 -18.340 -1.387 1.00 0.00 C ATOM 249 OE1 GLU A 117 7.926 -18.987 -2.353 1.00 0.00 O ATOM 250 OE2 GLU A 117 9.511 -18.491 -0.869 1.00 0.00 O ATOM 0 H GLU A 117 6.279 -14.063 -2.573 1.00 0.00 H new ATOM 0 HA GLU A 117 4.769 -16.201 -1.747 1.00 0.00 H new ATOM 0 HB2 GLU A 117 6.649 -16.963 -2.747 1.00 0.00 H new ATOM 0 HB3 GLU A 117 7.632 -15.629 -2.177 1.00 0.00 H new ATOM 0 HG2 GLU A 117 8.049 -16.661 -0.074 1.00 0.00 H new ATOM 0 HG3 GLU A 117 6.673 -17.737 -0.218 1.00 0.00 H new ATOM 257 N ALA A 118 6.213 -14.652 0.745 1.00 0.00 N ATOM 258 CA ALA A 118 6.241 -14.525 2.193 1.00 0.00 C ATOM 259 C ALA A 118 4.816 -14.314 2.709 1.00 0.00 C ATOM 260 O ALA A 118 4.492 -14.715 3.826 1.00 0.00 O ATOM 261 CB ALA A 118 7.179 -13.382 2.587 1.00 0.00 C ATOM 0 H ALA A 118 6.717 -13.921 0.243 1.00 0.00 H new ATOM 0 HA ALA A 118 6.626 -15.436 2.651 1.00 0.00 H new ATOM 0 HB1 ALA A 118 7.200 -13.287 3.673 1.00 0.00 H new ATOM 0 HB2 ALA A 118 8.184 -13.594 2.222 1.00 0.00 H new ATOM 0 HB3 ALA A 118 6.822 -12.450 2.148 1.00 0.00 H new ATOM 267 N LEU A 119 4.004 -13.686 1.871 1.00 0.00 N ATOM 268 CA LEU A 119 2.621 -13.418 2.229 1.00 0.00 C ATOM 269 C LEU A 119 1.806 -14.706 2.097 1.00 0.00 C ATOM 270 O LEU A 119 1.311 -15.236 3.091 1.00 0.00 O ATOM 271 CB LEU A 119 2.071 -12.254 1.403 1.00 0.00 C ATOM 272 CG LEU A 119 0.546 -12.152 1.322 1.00 0.00 C ATOM 273 CD1 LEU A 119 -0.075 -12.091 2.719 1.00 0.00 C ATOM 274 CD2 LEU A 119 0.122 -10.966 0.453 1.00 0.00 C ATOM 0 H LEU A 119 4.277 -13.355 0.946 1.00 0.00 H new ATOM 0 HA LEU A 119 2.550 -13.102 3.270 1.00 0.00 H new ATOM 0 HB2 LEU A 119 2.456 -11.324 1.821 1.00 0.00 H new ATOM 0 HB3 LEU A 119 2.464 -12.335 0.390 1.00 0.00 H new ATOM 0 HG LEU A 119 0.168 -13.055 0.842 1.00 0.00 H new ATOM 0 HD11 LEU A 119 -1.159 -12.019 2.632 1.00 0.00 H new ATOM 0 HD12 LEU A 119 0.186 -12.993 3.273 1.00 0.00 H new ATOM 0 HD13 LEU A 119 0.306 -11.218 3.249 1.00 0.00 H new ATOM 0 HD21 LEU A 119 -0.966 -10.916 0.412 1.00 0.00 H new ATOM 0 HD22 LEU A 119 0.512 -10.043 0.882 1.00 0.00 H new ATOM 0 HD23 LEU A 119 0.518 -11.093 -0.555 1.00 0.00 H new ATOM 286 N LYS A 120 1.691 -15.172 0.862 1.00 0.00 N ATOM 287 CA LYS A 120 0.945 -16.388 0.587 1.00 0.00 C ATOM 288 C LYS A 120 1.220 -17.411 1.691 1.00 0.00 C ATOM 289 O LYS A 120 0.300 -17.848 2.380 1.00 0.00 O ATOM 290 CB LYS A 120 1.256 -16.902 -0.820 1.00 0.00 C ATOM 291 CG LYS A 120 -0.024 -17.057 -1.643 1.00 0.00 C ATOM 292 CD LYS A 120 0.228 -16.734 -3.117 1.00 0.00 C ATOM 293 CE LYS A 120 -0.962 -17.153 -3.982 1.00 0.00 C ATOM 294 NZ LYS A 120 -1.411 -18.516 -3.620 1.00 0.00 N ATOM 0 H LYS A 120 2.102 -14.729 0.040 1.00 0.00 H new ATOM 0 HA LYS A 120 -0.126 -16.188 0.598 1.00 0.00 H new ATOM 0 HB2 LYS A 120 1.934 -16.211 -1.322 1.00 0.00 H new ATOM 0 HB3 LYS A 120 1.769 -17.861 -0.755 1.00 0.00 H new ATOM 0 HG2 LYS A 120 -0.399 -18.076 -1.550 1.00 0.00 H new ATOM 0 HG3 LYS A 120 -0.796 -16.396 -1.249 1.00 0.00 H new ATOM 0 HD2 LYS A 120 0.408 -15.665 -3.233 1.00 0.00 H new ATOM 0 HD3 LYS A 120 1.128 -17.247 -3.457 1.00 0.00 H new ATOM 0 HE2 LYS A 120 -1.782 -16.447 -3.850 1.00 0.00 H new ATOM 0 HE3 LYS A 120 -0.682 -17.124 -5.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 120 -1.878 -18.956 -4.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 120 -0.590 -19.089 -3.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 120 -2.081 -18.461 -2.826 1.00 0.00 H new ATOM 308 N ARG A 121 2.490 -17.762 1.823 1.00 0.00 N ATOM 309 CA ARG A 121 2.898 -18.727 2.831 1.00 0.00 C ATOM 310 C ARG A 121 2.377 -18.308 4.208 1.00 0.00 C ATOM 311 O ARG A 121 1.880 -19.139 4.966 1.00 0.00 O ATOM 312 CB ARG A 121 4.422 -18.853 2.887 1.00 0.00 C ATOM 313 CG ARG A 121 4.871 -20.257 2.476 1.00 0.00 C ATOM 314 CD ARG A 121 6.177 -20.642 3.176 1.00 0.00 C ATOM 315 NE ARG A 121 6.892 -21.666 2.383 1.00 0.00 N ATOM 316 CZ ARG A 121 6.540 -22.958 2.331 1.00 0.00 C ATOM 317 NH1 ARG A 121 5.676 -23.454 3.229 1.00 0.00 N ATOM 318 NH2 ARG A 121 7.051 -23.755 1.383 1.00 0.00 N ATOM 0 H ARG A 121 3.250 -17.396 1.250 1.00 0.00 H new ATOM 0 HA ARG A 121 2.474 -19.693 2.557 1.00 0.00 H new ATOM 0 HB2 ARG A 121 4.876 -18.114 2.227 1.00 0.00 H new ATOM 0 HB3 ARG A 121 4.772 -18.636 3.896 1.00 0.00 H new ATOM 0 HG2 ARG A 121 4.094 -20.979 2.726 1.00 0.00 H new ATOM 0 HG3 ARG A 121 5.008 -20.297 1.395 1.00 0.00 H new ATOM 0 HD2 ARG A 121 6.807 -19.761 3.300 1.00 0.00 H new ATOM 0 HD3 ARG A 121 5.965 -21.025 4.174 1.00 0.00 H new ATOM 0 HE ARG A 121 7.704 -21.370 1.842 1.00 0.00 H new ATOM 0 HH11 ARG A 121 5.287 -22.848 3.951 1.00 0.00 H new ATOM 0 HH12 ARG A 121 5.408 -24.437 3.190 1.00 0.00 H new ATOM 0 HH21 ARG A 121 7.709 -23.378 0.700 1.00 0.00 H new ATOM 0 HH22 ARG A 121 6.783 -24.738 1.344 1.00 0.00 H new ATOM 332 N HIS A 122 2.509 -17.020 4.488 1.00 0.00 N ATOM 333 CA HIS A 122 2.057 -16.481 5.760 1.00 0.00 C ATOM 334 C HIS A 122 0.567 -16.776 5.942 1.00 0.00 C ATOM 335 O HIS A 122 0.163 -17.343 6.957 1.00 0.00 O ATOM 336 CB HIS A 122 2.384 -14.990 5.865 1.00 0.00 C ATOM 337 CG HIS A 122 1.695 -14.289 7.012 1.00 0.00 C ATOM 338 ND1 HIS A 122 2.250 -14.198 8.277 1.00 0.00 N ATOM 339 CD2 HIS A 122 0.493 -13.647 7.070 1.00 0.00 C ATOM 340 CE1 HIS A 122 1.409 -13.530 9.054 1.00 0.00 C ATOM 341 NE2 HIS A 122 0.322 -13.190 8.305 1.00 0.00 N ATOM 0 H HIS A 122 2.922 -16.334 3.856 1.00 0.00 H new ATOM 0 HA HIS A 122 2.590 -16.969 6.576 1.00 0.00 H new ATOM 0 HB2 HIS A 122 3.462 -14.872 5.975 1.00 0.00 H new ATOM 0 HB3 HIS A 122 2.104 -14.500 4.932 1.00 0.00 H new ATOM 0 HD1 HIS A 122 3.152 -14.580 8.562 1.00 0.00 H new ATOM 0 HD2 HIS A 122 -0.201 -13.530 6.251 1.00 0.00 H new ATOM 0 HE1 HIS A 122 1.559 -13.296 10.098 1.00 0.00 H new ATOM 349 N TYR A 123 -0.209 -16.377 4.945 1.00 0.00 N ATOM 350 CA TYR A 123 -1.645 -16.592 4.983 1.00 0.00 C ATOM 351 C TYR A 123 -1.974 -18.048 5.317 1.00 0.00 C ATOM 352 O TYR A 123 -2.992 -18.331 5.946 1.00 0.00 O ATOM 353 CB TYR A 123 -2.156 -16.276 3.575 1.00 0.00 C ATOM 354 CG TYR A 123 -3.216 -15.175 3.531 1.00 0.00 C ATOM 355 CD1 TYR A 123 -4.398 -15.326 4.227 1.00 0.00 C ATOM 356 CD2 TYR A 123 -2.991 -14.030 2.793 1.00 0.00 C ATOM 357 CE1 TYR A 123 -5.396 -14.289 4.185 1.00 0.00 C ATOM 358 CE2 TYR A 123 -3.989 -12.994 2.751 1.00 0.00 C ATOM 359 CZ TYR A 123 -5.143 -13.174 3.449 1.00 0.00 C ATOM 360 OH TYR A 123 -6.085 -12.194 3.409 1.00 0.00 O ATOM 0 H TYR A 123 0.130 -15.906 4.106 1.00 0.00 H new ATOM 0 HA TYR A 123 -2.106 -15.965 5.746 1.00 0.00 H new ATOM 0 HB2 TYR A 123 -1.313 -15.979 2.952 1.00 0.00 H new ATOM 0 HB3 TYR A 123 -2.572 -17.184 3.138 1.00 0.00 H new ATOM 0 HD1 TYR A 123 -4.575 -16.222 4.803 1.00 0.00 H new ATOM 0 HD2 TYR A 123 -2.066 -13.912 2.247 1.00 0.00 H new ATOM 0 HE1 TYR A 123 -6.325 -14.394 4.726 1.00 0.00 H new ATOM 0 HE2 TYR A 123 -3.826 -12.093 2.178 1.00 0.00 H new ATOM 0 HH TYR A 123 -5.767 -11.458 2.846 1.00 0.00 H new ATOM 370 N ARG A 124 -1.091 -18.935 4.881 1.00 0.00 N ATOM 371 CA ARG A 124 -1.274 -20.356 5.127 1.00 0.00 C ATOM 372 C ARG A 124 -1.121 -20.662 6.619 1.00 0.00 C ATOM 373 O ARG A 124 -1.630 -21.670 7.105 1.00 0.00 O ATOM 374 CB ARG A 124 -0.261 -21.187 4.336 1.00 0.00 C ATOM 375 CG ARG A 124 -0.952 -21.988 3.231 1.00 0.00 C ATOM 376 CD ARG A 124 -0.748 -23.490 3.435 1.00 0.00 C ATOM 377 NE ARG A 124 0.665 -23.768 3.777 1.00 0.00 N ATOM 378 CZ ARG A 124 1.052 -24.601 4.753 1.00 0.00 C ATOM 379 NH1 ARG A 124 0.199 -25.517 5.229 1.00 0.00 N ATOM 380 NH2 ARG A 124 2.292 -24.518 5.253 1.00 0.00 N ATOM 0 H ARG A 124 -0.247 -18.697 4.359 1.00 0.00 H new ATOM 0 HA ARG A 124 -2.279 -20.622 4.800 1.00 0.00 H new ATOM 0 HB2 ARG A 124 0.491 -20.530 3.898 1.00 0.00 H new ATOM 0 HB3 ARG A 124 0.262 -21.866 5.009 1.00 0.00 H new ATOM 0 HG2 ARG A 124 -2.018 -21.760 3.223 1.00 0.00 H new ATOM 0 HG3 ARG A 124 -0.556 -21.692 2.260 1.00 0.00 H new ATOM 0 HD2 ARG A 124 -1.401 -23.849 4.231 1.00 0.00 H new ATOM 0 HD3 ARG A 124 -1.024 -24.029 2.529 1.00 0.00 H new ATOM 0 HE ARG A 124 1.390 -23.296 3.236 1.00 0.00 H new ATOM 0 HH11 ARG A 124 -0.745 -25.581 4.849 1.00 0.00 H new ATOM 0 HH12 ARG A 124 0.494 -26.151 5.972 1.00 0.00 H new ATOM 0 HH21 ARG A 124 2.942 -23.821 4.891 1.00 0.00 H new ATOM 0 HH22 ARG A 124 2.586 -25.152 5.996 1.00 0.00 H new ATOM 394 N SER A 125 -0.417 -19.771 7.303 1.00 0.00 N ATOM 395 CA SER A 125 -0.191 -19.933 8.729 1.00 0.00 C ATOM 396 C SER A 125 -1.455 -19.560 9.505 1.00 0.00 C ATOM 397 O SER A 125 -1.649 -20.009 10.633 1.00 0.00 O ATOM 398 CB SER A 125 0.992 -19.082 9.199 1.00 0.00 C ATOM 399 OG SER A 125 0.667 -17.695 9.243 1.00 0.00 O ATOM 0 H SER A 125 0.004 -18.936 6.896 1.00 0.00 H new ATOM 0 HA SER A 125 0.049 -20.979 8.921 1.00 0.00 H new ATOM 0 HB2 SER A 125 1.306 -19.413 10.189 1.00 0.00 H new ATOM 0 HB3 SER A 125 1.838 -19.235 8.529 1.00 0.00 H new ATOM 0 HG SER A 125 0.741 -17.313 8.344 1.00 0.00 H new ATOM 405 N HIS A 126 -2.281 -18.742 8.870 1.00 0.00 N ATOM 406 CA HIS A 126 -3.521 -18.303 9.487 1.00 0.00 C ATOM 407 C HIS A 126 -4.553 -19.431 9.422 1.00 0.00 C ATOM 408 O HIS A 126 -5.690 -19.262 9.863 1.00 0.00 O ATOM 409 CB HIS A 126 -4.018 -17.006 8.845 1.00 0.00 C ATOM 410 CG HIS A 126 -3.279 -15.771 9.304 1.00 0.00 C ATOM 411 ND1 HIS A 126 -3.044 -15.492 10.639 1.00 0.00 N ATOM 412 CD2 HIS A 126 -2.725 -14.749 8.592 1.00 0.00 C ATOM 413 CE1 HIS A 126 -2.379 -14.348 10.716 1.00 0.00 C ATOM 414 NE2 HIS A 126 -2.183 -13.889 9.446 1.00 0.00 N ATOM 0 H HIS A 126 -2.116 -18.372 7.934 1.00 0.00 H new ATOM 0 HA HIS A 126 -3.348 -18.076 10.539 1.00 0.00 H new ATOM 0 HB2 HIS A 126 -3.926 -17.090 7.762 1.00 0.00 H new ATOM 0 HB3 HIS A 126 -5.078 -16.886 9.067 1.00 0.00 H new ATOM 0 HD1 HIS A 126 -3.333 -16.069 11.429 1.00 0.00 H new ATOM 0 HD2 HIS A 126 -2.727 -14.655 7.516 1.00 0.00 H new ATOM 0 HE1 HIS A 126 -2.050 -13.864 11.624 1.00 0.00 H new ATOM 422 N THR A 127 -4.121 -20.554 8.869 1.00 0.00 N ATOM 423 CA THR A 127 -4.993 -21.709 8.740 1.00 0.00 C ATOM 424 C THR A 127 -4.413 -22.904 9.499 1.00 0.00 C ATOM 425 O THR A 127 -4.820 -23.185 10.625 1.00 0.00 O ATOM 426 CB THR A 127 -5.203 -21.979 7.249 1.00 0.00 C ATOM 427 OG1 THR A 127 -3.936 -21.694 6.663 1.00 0.00 O ATOM 428 CG2 THR A 127 -6.151 -20.970 6.598 1.00 0.00 C ATOM 0 H THR A 127 -3.178 -20.689 8.505 1.00 0.00 H new ATOM 0 HA THR A 127 -5.967 -21.521 9.191 1.00 0.00 H new ATOM 0 HB THR A 127 -5.598 -22.986 7.115 1.00 0.00 H new ATOM 0 HG1 THR A 127 -3.233 -21.794 7.338 1.00 0.00 H new ATOM 0 HG21 THR A 127 -6.265 -21.208 5.540 1.00 0.00 H new ATOM 0 HG22 THR A 127 -7.124 -21.017 7.087 1.00 0.00 H new ATOM 0 HG23 THR A 127 -5.741 -19.966 6.702 1.00 0.00 H new ATOM 436 N ASN A 128 -3.471 -23.573 8.851 1.00 0.00 N ATOM 437 CA ASN A 128 -2.830 -24.731 9.451 1.00 0.00 C ATOM 438 C ASN A 128 -1.623 -25.138 8.602 1.00 0.00 C ATOM 439 O ASN A 128 -1.689 -25.114 7.373 1.00 0.00 O ATOM 440 CB ASN A 128 -3.788 -25.922 9.511 1.00 0.00 C ATOM 441 CG ASN A 128 -3.594 -26.717 10.804 1.00 0.00 C ATOM 442 OD1 ASN A 128 -3.424 -27.925 10.800 1.00 0.00 O ATOM 443 ND2 ASN A 128 -3.629 -25.974 11.906 1.00 0.00 N ATOM 0 H ASN A 128 -3.136 -23.336 7.917 1.00 0.00 H new ATOM 0 HA ASN A 128 -2.526 -24.461 10.462 1.00 0.00 H new ATOM 0 HB2 ASN A 128 -4.817 -25.569 9.448 1.00 0.00 H new ATOM 0 HB3 ASN A 128 -3.621 -26.572 8.652 1.00 0.00 H new ATOM 0 HD21 ASN A 128 -3.510 -26.411 12.820 1.00 0.00 H new ATOM 0 HD22 ASN A 128 -3.775 -24.967 11.838 1.00 0.00 H new ATOM 450 N GLU A 129 -0.552 -25.502 9.290 1.00 0.00 N ATOM 451 CA GLU A 129 0.668 -25.913 8.614 1.00 0.00 C ATOM 452 C GLU A 129 0.661 -27.426 8.382 1.00 0.00 C ATOM 453 O GLU A 129 1.171 -28.185 9.203 1.00 0.00 O ATOM 454 CB GLU A 129 1.904 -25.485 9.406 1.00 0.00 C ATOM 455 CG GLU A 129 2.731 -24.463 8.623 1.00 0.00 C ATOM 456 CD GLU A 129 2.081 -23.079 8.673 1.00 0.00 C ATOM 457 OE1 GLU A 129 0.930 -22.975 8.194 1.00 0.00 O ATOM 458 OE2 GLU A 129 2.747 -22.156 9.188 1.00 0.00 O ATOM 0 H GLU A 129 -0.503 -25.521 10.309 1.00 0.00 H new ATOM 0 HA GLU A 129 0.709 -25.416 7.645 1.00 0.00 H new ATOM 0 HB2 GLU A 129 1.598 -25.056 10.360 1.00 0.00 H new ATOM 0 HB3 GLU A 129 2.517 -26.358 9.631 1.00 0.00 H new ATOM 0 HG2 GLU A 129 3.738 -24.411 9.037 1.00 0.00 H new ATOM 0 HG3 GLU A 129 2.828 -24.786 7.586 1.00 0.00 H new ATOM 465 N LYS A 130 0.079 -27.817 7.258 1.00 0.00 N ATOM 466 CA LYS A 130 -0.001 -29.225 6.907 1.00 0.00 C ATOM 467 C LYS A 130 0.370 -29.400 5.433 1.00 0.00 C ATOM 468 O LYS A 130 0.133 -30.457 4.852 1.00 0.00 O ATOM 469 CB LYS A 130 -1.377 -29.790 7.266 1.00 0.00 C ATOM 470 CG LYS A 130 -1.591 -29.790 8.782 1.00 0.00 C ATOM 471 CD LYS A 130 -1.799 -31.212 9.305 1.00 0.00 C ATOM 472 CE LYS A 130 -2.236 -31.197 10.772 1.00 0.00 C ATOM 473 NZ LYS A 130 -1.863 -32.466 11.436 1.00 0.00 N ATOM 0 H LYS A 130 -0.342 -27.183 6.578 1.00 0.00 H new ATOM 0 HA LYS A 130 0.717 -29.804 7.488 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -2.155 -29.196 6.785 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -1.468 -30.806 6.882 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -0.729 -29.340 9.275 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -2.457 -29.177 9.031 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -2.553 -31.719 8.702 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -0.874 -31.780 9.203 1.00 0.00 H new ATOM 0 HE2 LYS A 130 -1.769 -30.358 11.288 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -3.314 -31.050 10.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 -2.166 -32.440 12.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 -2.329 -33.261 10.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 -0.831 -32.591 11.392 1.00 0.00 H new TER 487 LYS A 130 HETATM 488 ZN ZN A 1 -1.258 -12.188 8.956 1.00 0.00 ZN