USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 244 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 180:sc= 0 USER MOD Single : A 110 THR OG1 : rot -76:sc= -1.85! USER MOD Single : A 116 GLN : amide:sc= -0.538 X(o=-0.54,f=-0.074) USER MOD Single : A 118 TYR OH : rot 180:sc= 0 USER MOD Single : A 120 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 123 TYR OH : rot 153:sc= 1.23 USER MOD Single : A 125 SER OG : rot -80:sc= 1.01 USER MOD Single : A 127 THR OG1 : rot -15:sc= 1.06 USER MOD Single : A 128 ASN : amide:sc= -3.27 K(o=-3.3,f=-7.5!) USER MOD Single : A 130 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.323) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 102 3.214 0.818 -2.316 1.00 0.00 N ATOM 2 CA ARG A 102 2.536 -0.463 -2.414 1.00 0.00 C ATOM 3 C ARG A 102 3.344 -1.547 -1.698 1.00 0.00 C ATOM 4 O ARG A 102 4.526 -1.361 -1.416 1.00 0.00 O ATOM 5 CB ARG A 102 2.334 -0.869 -3.875 1.00 0.00 C ATOM 6 CG ARG A 102 1.277 -1.968 -3.998 1.00 0.00 C ATOM 7 CD ARG A 102 0.004 -1.592 -3.237 1.00 0.00 C ATOM 8 NE ARG A 102 -0.364 -0.188 -3.528 1.00 0.00 N ATOM 9 CZ ARG A 102 -1.288 0.503 -2.847 1.00 0.00 C ATOM 10 NH1 ARG A 102 -2.433 -0.088 -2.483 1.00 0.00 N ATOM 11 NH2 ARG A 102 -1.067 1.787 -2.533 1.00 0.00 N ATOM 0 HA ARG A 102 1.560 -0.359 -1.939 1.00 0.00 H new ATOM 0 HB2 ARG A 102 2.030 -0.000 -4.459 1.00 0.00 H new ATOM 0 HB3 ARG A 102 3.278 -1.219 -4.293 1.00 0.00 H new ATOM 0 HG2 ARG A 102 1.041 -2.134 -5.049 1.00 0.00 H new ATOM 0 HG3 ARG A 102 1.675 -2.905 -3.608 1.00 0.00 H new ATOM 0 HD2 ARG A 102 -0.811 -2.257 -3.524 1.00 0.00 H new ATOM 0 HD3 ARG A 102 0.159 -1.721 -2.166 1.00 0.00 H new ATOM 0 HE ARG A 102 0.116 0.283 -4.295 1.00 0.00 H new ATOM 0 HH11 ARG A 102 -2.602 -1.065 -2.724 1.00 0.00 H new ATOM 0 HH12 ARG A 102 -3.136 0.438 -1.965 1.00 0.00 H new ATOM 0 HH21 ARG A 102 -0.196 2.238 -2.812 1.00 0.00 H new ATOM 0 HH22 ARG A 102 -1.770 2.314 -2.015 1.00 0.00 H new ATOM 25 N SER A 103 2.672 -2.657 -1.425 1.00 0.00 N ATOM 26 CA SER A 103 3.314 -3.771 -0.747 1.00 0.00 C ATOM 27 C SER A 103 2.316 -4.916 -0.563 1.00 0.00 C ATOM 28 O SER A 103 1.146 -4.789 -0.924 1.00 0.00 O ATOM 29 CB SER A 103 3.882 -3.339 0.607 1.00 0.00 C ATOM 30 OG SER A 103 2.974 -2.508 1.326 1.00 0.00 O ATOM 0 H SER A 103 1.691 -2.808 -1.661 1.00 0.00 H new ATOM 0 HA SER A 103 4.143 -4.116 -1.365 1.00 0.00 H new ATOM 0 HB2 SER A 103 4.113 -4.223 1.202 1.00 0.00 H new ATOM 0 HB3 SER A 103 4.819 -2.804 0.453 1.00 0.00 H new ATOM 0 HG SER A 103 3.372 -2.255 2.185 1.00 0.00 H new ATOM 36 N PHE A 104 2.813 -6.007 -0.001 1.00 0.00 N ATOM 37 CA PHE A 104 1.980 -7.174 0.236 1.00 0.00 C ATOM 38 C PHE A 104 1.707 -7.359 1.730 1.00 0.00 C ATOM 39 O PHE A 104 2.527 -7.928 2.448 1.00 0.00 O ATOM 40 CB PHE A 104 2.750 -8.388 -0.285 1.00 0.00 C ATOM 41 CG PHE A 104 2.938 -8.403 -1.802 1.00 0.00 C ATOM 42 CD1 PHE A 104 4.031 -7.812 -2.359 1.00 0.00 C ATOM 43 CD2 PHE A 104 2.014 -9.006 -2.596 1.00 0.00 C ATOM 44 CE1 PHE A 104 4.205 -7.825 -3.767 1.00 0.00 C ATOM 45 CE2 PHE A 104 2.189 -9.019 -4.006 1.00 0.00 C ATOM 46 CZ PHE A 104 3.280 -8.429 -4.562 1.00 0.00 C ATOM 0 H PHE A 104 3.783 -6.108 0.298 1.00 0.00 H new ATOM 0 HA PHE A 104 1.021 -7.055 -0.269 1.00 0.00 H new ATOM 0 HB2 PHE A 104 3.730 -8.416 0.192 1.00 0.00 H new ATOM 0 HB3 PHE A 104 2.224 -9.294 0.014 1.00 0.00 H new ATOM 0 HD1 PHE A 104 4.766 -7.333 -1.729 1.00 0.00 H new ATOM 0 HD2 PHE A 104 1.147 -9.475 -2.155 1.00 0.00 H new ATOM 0 HE1 PHE A 104 5.072 -7.355 -4.208 1.00 0.00 H new ATOM 0 HE2 PHE A 104 1.455 -9.498 -4.636 1.00 0.00 H new ATOM 0 HZ PHE A 104 3.413 -8.439 -5.634 1.00 0.00 H new ATOM 56 N VAL A 105 0.551 -6.868 2.153 1.00 0.00 N ATOM 57 CA VAL A 105 0.159 -6.972 3.548 1.00 0.00 C ATOM 58 C VAL A 105 -0.879 -8.086 3.701 1.00 0.00 C ATOM 59 O VAL A 105 -1.706 -8.293 2.814 1.00 0.00 O ATOM 60 CB VAL A 105 -0.338 -5.617 4.056 1.00 0.00 C ATOM 61 CG1 VAL A 105 -0.328 -5.567 5.585 1.00 0.00 C ATOM 62 CG2 VAL A 105 0.489 -4.473 3.463 1.00 0.00 C ATOM 0 H VAL A 105 -0.127 -6.397 1.554 1.00 0.00 H new ATOM 0 HA VAL A 105 1.016 -7.240 4.166 1.00 0.00 H new ATOM 0 HB VAL A 105 -1.369 -5.492 3.725 1.00 0.00 H new ATOM 0 HG11 VAL A 105 -0.686 -4.593 5.920 1.00 0.00 H new ATOM 0 HG12 VAL A 105 -0.979 -6.348 5.979 1.00 0.00 H new ATOM 0 HG13 VAL A 105 0.688 -5.725 5.948 1.00 0.00 H new ATOM 0 HG21 VAL A 105 0.116 -3.521 3.840 1.00 0.00 H new ATOM 0 HG22 VAL A 105 1.534 -4.592 3.750 1.00 0.00 H new ATOM 0 HG23 VAL A 105 0.407 -4.490 2.376 1.00 0.00 H new ATOM 72 N CYS A 106 -0.803 -8.772 4.832 1.00 0.00 N ATOM 73 CA CYS A 106 -1.726 -9.858 5.111 1.00 0.00 C ATOM 74 C CYS A 106 -3.029 -9.257 5.642 1.00 0.00 C ATOM 75 O CYS A 106 -3.099 -8.841 6.798 1.00 0.00 O ATOM 76 CB CYS A 106 -1.127 -10.873 6.086 1.00 0.00 C ATOM 77 SG CYS A 106 -2.336 -12.204 6.427 1.00 0.00 S ATOM 0 H CYS A 106 -0.116 -8.597 5.566 1.00 0.00 H new ATOM 0 HA CYS A 106 -1.929 -10.410 4.194 1.00 0.00 H new ATOM 0 HB2 CYS A 106 -0.215 -11.298 5.667 1.00 0.00 H new ATOM 0 HB3 CYS A 106 -0.849 -10.376 7.016 1.00 0.00 H new ATOM 82 N GLU A 107 -4.029 -9.231 4.773 1.00 0.00 N ATOM 83 CA GLU A 107 -5.325 -8.687 5.140 1.00 0.00 C ATOM 84 C GLU A 107 -5.848 -9.371 6.405 1.00 0.00 C ATOM 85 O GLU A 107 -6.805 -8.900 7.020 1.00 0.00 O ATOM 86 CB GLU A 107 -6.323 -8.825 3.990 1.00 0.00 C ATOM 87 CG GLU A 107 -5.659 -8.516 2.648 1.00 0.00 C ATOM 88 CD GLU A 107 -5.256 -9.803 1.925 1.00 0.00 C ATOM 89 OE1 GLU A 107 -5.867 -10.847 2.243 1.00 0.00 O ATOM 90 OE2 GLU A 107 -4.348 -9.714 1.071 1.00 0.00 O ATOM 0 H GLU A 107 -3.968 -9.578 3.816 1.00 0.00 H new ATOM 0 HA GLU A 107 -5.206 -7.624 5.348 1.00 0.00 H new ATOM 0 HB2 GLU A 107 -6.728 -9.837 3.975 1.00 0.00 H new ATOM 0 HB3 GLU A 107 -7.162 -8.148 4.149 1.00 0.00 H new ATOM 0 HG2 GLU A 107 -6.344 -7.943 2.023 1.00 0.00 H new ATOM 0 HG3 GLU A 107 -4.778 -7.894 2.809 1.00 0.00 H new ATOM 97 N VAL A 108 -5.197 -10.470 6.758 1.00 0.00 N ATOM 98 CA VAL A 108 -5.586 -11.222 7.939 1.00 0.00 C ATOM 99 C VAL A 108 -5.057 -10.513 9.187 1.00 0.00 C ATOM 100 O VAL A 108 -5.835 -10.012 9.997 1.00 0.00 O ATOM 101 CB VAL A 108 -5.098 -12.668 7.822 1.00 0.00 C ATOM 102 CG1 VAL A 108 -5.646 -13.527 8.963 1.00 0.00 C ATOM 103 CG2 VAL A 108 -5.467 -13.262 6.461 1.00 0.00 C ATOM 0 H VAL A 108 -4.404 -10.857 6.247 1.00 0.00 H new ATOM 0 HA VAL A 108 -6.672 -11.264 8.024 1.00 0.00 H new ATOM 0 HB VAL A 108 -4.011 -12.662 7.901 1.00 0.00 H new ATOM 0 HG11 VAL A 108 -5.284 -14.549 8.855 1.00 0.00 H new ATOM 0 HG12 VAL A 108 -5.310 -13.122 9.917 1.00 0.00 H new ATOM 0 HG13 VAL A 108 -6.736 -13.523 8.931 1.00 0.00 H new ATOM 0 HG21 VAL A 108 -5.109 -14.290 6.403 1.00 0.00 H new ATOM 0 HG22 VAL A 108 -6.550 -13.248 6.339 1.00 0.00 H new ATOM 0 HG23 VAL A 108 -5.005 -12.672 5.669 1.00 0.00 H new ATOM 113 N CYS A 109 -3.737 -10.493 9.304 1.00 0.00 N ATOM 114 CA CYS A 109 -3.096 -9.853 10.440 1.00 0.00 C ATOM 115 C CYS A 109 -2.790 -8.402 10.064 1.00 0.00 C ATOM 116 O CYS A 109 -2.819 -7.517 10.917 1.00 0.00 O ATOM 117 CB CYS A 109 -1.838 -10.607 10.877 1.00 0.00 C ATOM 118 SG CYS A 109 -0.668 -10.738 9.477 1.00 0.00 S ATOM 0 H CYS A 109 -3.094 -10.910 8.631 1.00 0.00 H new ATOM 0 HA CYS A 109 -3.768 -9.871 11.298 1.00 0.00 H new ATOM 0 HB2 CYS A 109 -1.364 -10.088 11.710 1.00 0.00 H new ATOM 0 HB3 CYS A 109 -2.106 -11.602 11.232 1.00 0.00 H new ATOM 123 N THR A 110 -2.503 -8.203 8.786 1.00 0.00 N ATOM 124 CA THR A 110 -2.192 -6.874 8.286 1.00 0.00 C ATOM 125 C THR A 110 -0.688 -6.608 8.379 1.00 0.00 C ATOM 126 O THR A 110 -0.265 -5.466 8.548 1.00 0.00 O ATOM 127 CB THR A 110 -3.036 -5.867 9.068 1.00 0.00 C ATOM 128 OG1 THR A 110 -2.465 -5.873 10.374 1.00 0.00 O ATOM 129 CG2 THR A 110 -4.472 -6.349 9.288 1.00 0.00 C ATOM 0 H THR A 110 -2.479 -8.940 8.081 1.00 0.00 H new ATOM 0 HA THR A 110 -2.442 -6.780 7.229 1.00 0.00 H new ATOM 0 HB THR A 110 -3.050 -4.916 8.535 1.00 0.00 H new ATOM 0 HG1 THR A 110 -2.750 -6.680 10.852 1.00 0.00 H new ATOM 0 HG21 THR A 110 -5.027 -5.596 9.848 1.00 0.00 H new ATOM 0 HG22 THR A 110 -4.953 -6.511 8.323 1.00 0.00 H new ATOM 0 HG23 THR A 110 -4.460 -7.283 9.849 1.00 0.00 H new ATOM 137 N ARG A 111 0.079 -7.683 8.263 1.00 0.00 N ATOM 138 CA ARG A 111 1.526 -7.580 8.331 1.00 0.00 C ATOM 139 C ARG A 111 2.123 -7.542 6.923 1.00 0.00 C ATOM 140 O ARG A 111 1.941 -8.475 6.142 1.00 0.00 O ATOM 141 CB ARG A 111 2.127 -8.759 9.101 1.00 0.00 C ATOM 142 CG ARG A 111 2.078 -8.511 10.609 1.00 0.00 C ATOM 143 CD ARG A 111 2.694 -9.682 11.377 1.00 0.00 C ATOM 144 NE ARG A 111 4.136 -9.433 11.607 1.00 0.00 N ATOM 145 CZ ARG A 111 4.635 -8.888 12.724 1.00 0.00 C ATOM 146 NH1 ARG A 111 4.675 -7.557 12.860 1.00 0.00 N ATOM 147 NH2 ARG A 111 5.095 -9.676 13.705 1.00 0.00 N ATOM 0 H ARG A 111 -0.275 -8.629 8.122 1.00 0.00 H new ATOM 0 HA ARG A 111 1.768 -6.656 8.857 1.00 0.00 H new ATOM 0 HB2 ARG A 111 1.581 -9.671 8.861 1.00 0.00 H new ATOM 0 HB3 ARG A 111 3.159 -8.914 8.788 1.00 0.00 H new ATOM 0 HG2 ARG A 111 2.614 -7.593 10.848 1.00 0.00 H new ATOM 0 HG3 ARG A 111 1.044 -8.368 10.924 1.00 0.00 H new ATOM 0 HD2 ARG A 111 2.182 -9.812 12.331 1.00 0.00 H new ATOM 0 HD3 ARG A 111 2.561 -10.607 10.815 1.00 0.00 H new ATOM 0 HE ARG A 111 4.790 -9.693 10.868 1.00 0.00 H new ATOM 0 HH11 ARG A 111 4.325 -6.957 12.113 1.00 0.00 H new ATOM 0 HH12 ARG A 111 5.055 -7.142 13.711 1.00 0.00 H new ATOM 0 HH21 ARG A 111 5.065 -10.690 13.601 1.00 0.00 H new ATOM 0 HH22 ARG A 111 5.475 -9.262 14.556 1.00 0.00 H new ATOM 161 N ALA A 112 2.823 -6.454 6.641 1.00 0.00 N ATOM 162 CA ALA A 112 3.447 -6.282 5.340 1.00 0.00 C ATOM 163 C ALA A 112 4.774 -7.045 5.310 1.00 0.00 C ATOM 164 O ALA A 112 5.465 -7.134 6.325 1.00 0.00 O ATOM 165 CB ALA A 112 3.627 -4.790 5.052 1.00 0.00 C ATOM 0 H ALA A 112 2.972 -5.682 7.291 1.00 0.00 H new ATOM 0 HA ALA A 112 2.813 -6.692 4.554 1.00 0.00 H new ATOM 0 HB1 ALA A 112 4.095 -4.662 4.076 1.00 0.00 H new ATOM 0 HB2 ALA A 112 2.654 -4.299 5.055 1.00 0.00 H new ATOM 0 HB3 ALA A 112 4.260 -4.345 5.819 1.00 0.00 H new ATOM 171 N PHE A 113 5.089 -7.574 4.138 1.00 0.00 N ATOM 172 CA PHE A 113 6.320 -8.327 3.963 1.00 0.00 C ATOM 173 C PHE A 113 7.178 -7.723 2.849 1.00 0.00 C ATOM 174 O PHE A 113 8.032 -6.877 3.109 1.00 0.00 O ATOM 175 CB PHE A 113 5.922 -9.751 3.569 1.00 0.00 C ATOM 176 CG PHE A 113 5.348 -10.577 4.721 1.00 0.00 C ATOM 177 CD1 PHE A 113 6.183 -11.265 5.547 1.00 0.00 C ATOM 178 CD2 PHE A 113 4.004 -10.626 4.920 1.00 0.00 C ATOM 179 CE1 PHE A 113 5.650 -12.032 6.616 1.00 0.00 C ATOM 180 CE2 PHE A 113 3.471 -11.394 5.989 1.00 0.00 C ATOM 181 CZ PHE A 113 4.305 -12.080 6.815 1.00 0.00 C ATOM 0 H PHE A 113 4.514 -7.497 3.299 1.00 0.00 H new ATOM 0 HA PHE A 113 6.902 -8.308 4.884 1.00 0.00 H new ATOM 0 HB2 PHE A 113 5.185 -9.703 2.767 1.00 0.00 H new ATOM 0 HB3 PHE A 113 6.796 -10.264 3.168 1.00 0.00 H new ATOM 0 HD1 PHE A 113 7.251 -11.227 5.389 1.00 0.00 H new ATOM 0 HD2 PHE A 113 3.341 -10.080 4.265 1.00 0.00 H new ATOM 0 HE1 PHE A 113 6.312 -12.578 7.272 1.00 0.00 H new ATOM 0 HE2 PHE A 113 2.403 -11.433 6.146 1.00 0.00 H new ATOM 0 HZ PHE A 113 3.900 -12.663 7.629 1.00 0.00 H new ATOM 191 N ALA A 114 6.921 -8.182 1.634 1.00 0.00 N ATOM 192 CA ALA A 114 7.659 -7.697 0.479 1.00 0.00 C ATOM 193 C ALA A 114 7.249 -8.500 -0.757 1.00 0.00 C ATOM 194 O ALA A 114 6.857 -7.927 -1.772 1.00 0.00 O ATOM 195 CB ALA A 114 9.161 -7.785 0.760 1.00 0.00 C ATOM 0 H ALA A 114 6.212 -8.885 1.423 1.00 0.00 H new ATOM 0 HA ALA A 114 7.424 -6.651 0.285 1.00 0.00 H new ATOM 0 HB1 ALA A 114 9.715 -7.422 -0.106 1.00 0.00 H new ATOM 0 HB2 ALA A 114 9.405 -7.175 1.629 1.00 0.00 H new ATOM 0 HB3 ALA A 114 9.434 -8.822 0.956 1.00 0.00 H new ATOM 201 N ARG A 115 7.353 -9.815 -0.630 1.00 0.00 N ATOM 202 CA ARG A 115 6.998 -10.703 -1.725 1.00 0.00 C ATOM 203 C ARG A 115 5.738 -11.497 -1.376 1.00 0.00 C ATOM 204 O ARG A 115 5.595 -11.981 -0.255 1.00 0.00 O ATOM 205 CB ARG A 115 8.137 -11.676 -2.035 1.00 0.00 C ATOM 206 CG ARG A 115 9.486 -10.956 -2.050 1.00 0.00 C ATOM 207 CD ARG A 115 10.630 -11.928 -1.750 1.00 0.00 C ATOM 208 NE ARG A 115 11.927 -11.218 -1.819 1.00 0.00 N ATOM 209 CZ ARG A 115 12.581 -10.956 -2.958 1.00 0.00 C ATOM 210 NH1 ARG A 115 12.012 -11.240 -4.138 1.00 0.00 N ATOM 211 NH2 ARG A 115 13.804 -10.410 -2.918 1.00 0.00 N ATOM 0 H ARG A 115 7.678 -10.287 0.214 1.00 0.00 H new ATOM 0 HA ARG A 115 6.811 -10.088 -2.605 1.00 0.00 H new ATOM 0 HB2 ARG A 115 8.154 -12.471 -1.289 1.00 0.00 H new ATOM 0 HB3 ARG A 115 7.963 -12.149 -3.001 1.00 0.00 H new ATOM 0 HG2 ARG A 115 9.644 -10.492 -3.024 1.00 0.00 H new ATOM 0 HG3 ARG A 115 9.482 -10.154 -1.312 1.00 0.00 H new ATOM 0 HD2 ARG A 115 10.497 -12.365 -0.760 1.00 0.00 H new ATOM 0 HD3 ARG A 115 10.617 -12.750 -2.466 1.00 0.00 H new ATOM 0 HE ARG A 115 12.349 -10.909 -0.944 1.00 0.00 H new ATOM 0 HH11 ARG A 115 11.081 -11.656 -4.168 1.00 0.00 H new ATOM 0 HH12 ARG A 115 12.510 -11.040 -5.006 1.00 0.00 H new ATOM 0 HH21 ARG A 115 14.237 -10.194 -2.020 1.00 0.00 H new ATOM 0 HH22 ARG A 115 14.302 -10.210 -3.785 1.00 0.00 H new ATOM 225 N GLN A 116 4.855 -11.606 -2.358 1.00 0.00 N ATOM 226 CA GLN A 116 3.612 -12.333 -2.170 1.00 0.00 C ATOM 227 C GLN A 116 3.885 -13.695 -1.530 1.00 0.00 C ATOM 228 O GLN A 116 3.005 -14.276 -0.897 1.00 0.00 O ATOM 229 CB GLN A 116 2.861 -12.489 -3.493 1.00 0.00 C ATOM 230 CG GLN A 116 1.604 -13.341 -3.314 1.00 0.00 C ATOM 231 CD GLN A 116 0.637 -13.146 -4.484 1.00 0.00 C ATOM 232 OE1 GLN A 116 0.206 -14.087 -5.130 1.00 0.00 O ATOM 233 NE2 GLN A 116 0.322 -11.876 -4.719 1.00 0.00 N ATOM 0 H GLN A 116 4.976 -11.202 -3.287 1.00 0.00 H new ATOM 0 HA GLN A 116 2.977 -11.758 -1.496 1.00 0.00 H new ATOM 0 HB2 GLN A 116 2.587 -11.507 -3.877 1.00 0.00 H new ATOM 0 HB3 GLN A 116 3.514 -12.950 -4.234 1.00 0.00 H new ATOM 0 HG2 GLN A 116 1.881 -14.392 -3.238 1.00 0.00 H new ATOM 0 HG3 GLN A 116 1.109 -13.074 -2.380 1.00 0.00 H new ATOM 0 HE21 GLN A 116 0.719 -11.136 -4.139 1.00 0.00 H new ATOM 0 HE22 GLN A 116 -0.317 -11.641 -5.479 1.00 0.00 H new ATOM 242 N GLU A 117 5.109 -14.167 -1.719 1.00 0.00 N ATOM 243 CA GLU A 117 5.510 -15.452 -1.169 1.00 0.00 C ATOM 244 C GLU A 117 5.362 -15.446 0.354 1.00 0.00 C ATOM 245 O GLU A 117 4.525 -16.160 0.902 1.00 0.00 O ATOM 246 CB GLU A 117 6.941 -15.801 -1.580 1.00 0.00 C ATOM 247 CG GLU A 117 7.394 -14.950 -2.768 1.00 0.00 C ATOM 248 CD GLU A 117 6.402 -15.057 -3.929 1.00 0.00 C ATOM 249 OE1 GLU A 117 6.315 -16.165 -4.501 1.00 0.00 O ATOM 250 OE2 GLU A 117 5.755 -14.028 -4.218 1.00 0.00 O ATOM 0 H GLU A 117 5.836 -13.683 -2.245 1.00 0.00 H new ATOM 0 HA GLU A 117 4.853 -16.221 -1.575 1.00 0.00 H new ATOM 0 HB2 GLU A 117 7.614 -15.643 -0.737 1.00 0.00 H new ATOM 0 HB3 GLU A 117 7.001 -16.858 -1.841 1.00 0.00 H new ATOM 0 HG2 GLU A 117 7.487 -13.909 -2.459 1.00 0.00 H new ATOM 0 HG3 GLU A 117 8.381 -15.275 -3.097 1.00 0.00 H new ATOM 257 N TYR A 118 6.188 -14.631 0.993 1.00 0.00 N ATOM 258 CA TYR A 118 6.161 -14.522 2.442 1.00 0.00 C ATOM 259 C TYR A 118 4.729 -14.343 2.951 1.00 0.00 C ATOM 260 O TYR A 118 4.378 -14.845 4.018 1.00 0.00 O ATOM 261 CB TYR A 118 6.972 -13.272 2.787 1.00 0.00 C ATOM 262 CG TYR A 118 8.486 -13.461 2.671 1.00 0.00 C ATOM 263 CD1 TYR A 118 9.114 -14.457 3.390 1.00 0.00 C ATOM 264 CD2 TYR A 118 9.222 -12.635 1.845 1.00 0.00 C ATOM 265 CE1 TYR A 118 10.540 -14.635 3.279 1.00 0.00 C ATOM 266 CE2 TYR A 118 10.648 -12.813 1.736 1.00 0.00 C ATOM 267 CZ TYR A 118 11.235 -13.804 2.458 1.00 0.00 C ATOM 268 OH TYR A 118 12.581 -13.972 2.355 1.00 0.00 O ATOM 0 H TYR A 118 6.881 -14.039 0.534 1.00 0.00 H new ATOM 0 HA TYR A 118 6.567 -15.423 2.902 1.00 0.00 H new ATOM 0 HB2 TYR A 118 6.666 -12.460 2.128 1.00 0.00 H new ATOM 0 HB3 TYR A 118 6.731 -12.965 3.805 1.00 0.00 H new ATOM 0 HD1 TYR A 118 8.537 -15.103 4.036 1.00 0.00 H new ATOM 0 HD2 TYR A 118 8.730 -11.856 1.281 1.00 0.00 H new ATOM 0 HE1 TYR A 118 11.045 -15.411 3.835 1.00 0.00 H new ATOM 0 HE2 TYR A 118 11.237 -12.174 1.095 1.00 0.00 H new ATOM 0 HH TYR A 118 12.947 -13.309 1.733 1.00 0.00 H new ATOM 278 N LEU A 119 3.940 -13.627 2.163 1.00 0.00 N ATOM 279 CA LEU A 119 2.554 -13.376 2.521 1.00 0.00 C ATOM 280 C LEU A 119 1.729 -14.637 2.266 1.00 0.00 C ATOM 281 O LEU A 119 1.053 -15.134 3.165 1.00 0.00 O ATOM 282 CB LEU A 119 2.029 -12.138 1.790 1.00 0.00 C ATOM 283 CG LEU A 119 0.507 -12.013 1.695 1.00 0.00 C ATOM 284 CD1 LEU A 119 -0.175 -12.691 2.884 1.00 0.00 C ATOM 285 CD2 LEU A 119 0.086 -10.549 1.550 1.00 0.00 C ATOM 0 H LEU A 119 4.234 -13.213 1.278 1.00 0.00 H new ATOM 0 HA LEU A 119 2.469 -13.151 3.584 1.00 0.00 H new ATOM 0 HB2 LEU A 119 2.416 -11.252 2.293 1.00 0.00 H new ATOM 0 HB3 LEU A 119 2.438 -12.136 0.780 1.00 0.00 H new ATOM 0 HG LEU A 119 0.177 -12.534 0.796 1.00 0.00 H new ATOM 0 HD11 LEU A 119 -1.256 -12.587 2.791 1.00 0.00 H new ATOM 0 HD12 LEU A 119 0.088 -13.749 2.900 1.00 0.00 H new ATOM 0 HD13 LEU A 119 0.156 -12.221 3.810 1.00 0.00 H new ATOM 0 HD21 LEU A 119 -1.000 -10.488 1.484 1.00 0.00 H new ATOM 0 HD22 LEU A 119 0.430 -9.984 2.416 1.00 0.00 H new ATOM 0 HD23 LEU A 119 0.528 -10.131 0.646 1.00 0.00 H new ATOM 297 N LYS A 120 1.812 -15.122 1.035 1.00 0.00 N ATOM 298 CA LYS A 120 1.080 -16.316 0.650 1.00 0.00 C ATOM 299 C LYS A 120 1.359 -17.428 1.663 1.00 0.00 C ATOM 300 O LYS A 120 0.430 -18.030 2.201 1.00 0.00 O ATOM 301 CB LYS A 120 1.410 -16.704 -0.794 1.00 0.00 C ATOM 302 CG LYS A 120 0.289 -17.547 -1.403 1.00 0.00 C ATOM 303 CD LYS A 120 0.852 -18.789 -2.099 1.00 0.00 C ATOM 304 CE LYS A 120 1.527 -18.417 -3.421 1.00 0.00 C ATOM 305 NZ LYS A 120 2.891 -18.989 -3.486 1.00 0.00 N ATOM 0 H LYS A 120 2.375 -14.709 0.292 1.00 0.00 H new ATOM 0 HA LYS A 120 0.007 -16.128 0.669 1.00 0.00 H new ATOM 0 HB2 LYS A 120 1.559 -15.805 -1.391 1.00 0.00 H new ATOM 0 HB3 LYS A 120 2.346 -17.263 -0.820 1.00 0.00 H new ATOM 0 HG2 LYS A 120 -0.409 -17.849 -0.622 1.00 0.00 H new ATOM 0 HG3 LYS A 120 -0.273 -16.948 -2.119 1.00 0.00 H new ATOM 0 HD2 LYS A 120 1.571 -19.282 -1.445 1.00 0.00 H new ATOM 0 HD3 LYS A 120 0.049 -19.502 -2.284 1.00 0.00 H new ATOM 0 HE2 LYS A 120 0.932 -18.785 -4.256 1.00 0.00 H new ATOM 0 HE3 LYS A 120 1.576 -17.332 -3.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 120 3.335 -18.727 -4.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 120 3.461 -18.617 -2.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 120 2.837 -20.025 -3.415 1.00 0.00 H new ATOM 319 N ARG A 121 2.641 -17.667 1.895 1.00 0.00 N ATOM 320 CA ARG A 121 3.053 -18.695 2.835 1.00 0.00 C ATOM 321 C ARG A 121 2.518 -18.382 4.234 1.00 0.00 C ATOM 322 O ARG A 121 1.887 -19.230 4.865 1.00 0.00 O ATOM 323 CB ARG A 121 4.577 -18.809 2.895 1.00 0.00 C ATOM 324 CG ARG A 121 5.031 -20.248 2.636 1.00 0.00 C ATOM 325 CD ARG A 121 4.728 -20.668 1.197 1.00 0.00 C ATOM 326 NE ARG A 121 5.178 -22.059 0.970 1.00 0.00 N ATOM 327 CZ ARG A 121 5.335 -22.966 1.944 1.00 0.00 C ATOM 328 NH1 ARG A 121 4.269 -23.414 2.620 1.00 0.00 N ATOM 329 NH2 ARG A 121 6.559 -23.423 2.242 1.00 0.00 N ATOM 0 H ARG A 121 3.409 -17.166 1.448 1.00 0.00 H new ATOM 0 HA ARG A 121 2.642 -19.643 2.488 1.00 0.00 H new ATOM 0 HB2 ARG A 121 5.024 -18.144 2.156 1.00 0.00 H new ATOM 0 HB3 ARG A 121 4.931 -18.483 3.873 1.00 0.00 H new ATOM 0 HG2 ARG A 121 6.101 -20.335 2.826 1.00 0.00 H new ATOM 0 HG3 ARG A 121 4.528 -20.922 3.329 1.00 0.00 H new ATOM 0 HD2 ARG A 121 3.658 -20.587 1.003 1.00 0.00 H new ATOM 0 HD3 ARG A 121 5.230 -19.997 0.500 1.00 0.00 H new ATOM 0 HE ARG A 121 5.381 -22.346 0.012 1.00 0.00 H new ATOM 0 HH11 ARG A 121 3.338 -23.065 2.393 1.00 0.00 H new ATOM 0 HH12 ARG A 121 4.388 -24.104 3.361 1.00 0.00 H new ATOM 0 HH21 ARG A 121 7.370 -23.080 1.728 1.00 0.00 H new ATOM 0 HH22 ARG A 121 6.679 -24.113 2.983 1.00 0.00 H new ATOM 343 N HIS A 122 2.787 -17.163 4.676 1.00 0.00 N ATOM 344 CA HIS A 122 2.340 -16.727 5.989 1.00 0.00 C ATOM 345 C HIS A 122 0.849 -17.029 6.149 1.00 0.00 C ATOM 346 O HIS A 122 0.392 -17.351 7.244 1.00 0.00 O ATOM 347 CB HIS A 122 2.674 -15.251 6.213 1.00 0.00 C ATOM 348 CG HIS A 122 1.773 -14.563 7.211 1.00 0.00 C ATOM 349 ND1 HIS A 122 2.123 -14.382 8.538 1.00 0.00 N ATOM 350 CD2 HIS A 122 0.534 -14.012 7.062 1.00 0.00 C ATOM 351 CE1 HIS A 122 1.132 -13.753 9.150 1.00 0.00 C ATOM 352 NE2 HIS A 122 0.147 -13.525 8.234 1.00 0.00 N ATOM 0 H HIS A 122 3.309 -16.463 4.149 1.00 0.00 H new ATOM 0 HA HIS A 122 2.872 -17.281 6.762 1.00 0.00 H new ATOM 0 HB2 HIS A 122 3.706 -15.170 6.554 1.00 0.00 H new ATOM 0 HB3 HIS A 122 2.611 -14.726 5.260 1.00 0.00 H new ATOM 0 HD1 HIS A 122 2.996 -14.682 8.971 1.00 0.00 H new ATOM 0 HD2 HIS A 122 -0.036 -13.978 6.145 1.00 0.00 H new ATOM 0 HE1 HIS A 122 1.108 -13.470 10.192 1.00 0.00 H new ATOM 360 N TYR A 123 0.132 -16.914 5.041 1.00 0.00 N ATOM 361 CA TYR A 123 -1.298 -17.171 5.044 1.00 0.00 C ATOM 362 C TYR A 123 -1.594 -18.617 5.444 1.00 0.00 C ATOM 363 O TYR A 123 -2.693 -18.926 5.904 1.00 0.00 O ATOM 364 CB TYR A 123 -1.771 -16.945 3.607 1.00 0.00 C ATOM 365 CG TYR A 123 -2.915 -15.937 3.480 1.00 0.00 C ATOM 366 CD1 TYR A 123 -4.032 -16.056 4.281 1.00 0.00 C ATOM 367 CD2 TYR A 123 -2.830 -14.909 2.564 1.00 0.00 C ATOM 368 CE1 TYR A 123 -5.109 -15.107 4.161 1.00 0.00 C ATOM 369 CE2 TYR A 123 -3.906 -13.960 2.443 1.00 0.00 C ATOM 370 CZ TYR A 123 -4.993 -14.106 3.249 1.00 0.00 C ATOM 371 OH TYR A 123 -6.010 -13.209 3.135 1.00 0.00 O ATOM 0 H TYR A 123 0.515 -16.646 4.134 1.00 0.00 H new ATOM 0 HA TYR A 123 -1.803 -16.520 5.757 1.00 0.00 H new ATOM 0 HB2 TYR A 123 -0.928 -16.600 3.008 1.00 0.00 H new ATOM 0 HB3 TYR A 123 -2.092 -17.898 3.187 1.00 0.00 H new ATOM 0 HD1 TYR A 123 -4.099 -16.861 4.998 1.00 0.00 H new ATOM 0 HD2 TYR A 123 -1.956 -14.816 1.937 1.00 0.00 H new ATOM 0 HE1 TYR A 123 -5.989 -15.189 4.782 1.00 0.00 H new ATOM 0 HE2 TYR A 123 -3.852 -13.151 1.729 1.00 0.00 H new ATOM 0 HH TYR A 123 -5.658 -12.356 2.806 1.00 0.00 H new ATOM 381 N ARG A 124 -0.595 -19.467 5.255 1.00 0.00 N ATOM 382 CA ARG A 124 -0.735 -20.874 5.591 1.00 0.00 C ATOM 383 C ARG A 124 -0.973 -21.040 7.093 1.00 0.00 C ATOM 384 O ARG A 124 -1.692 -21.945 7.514 1.00 0.00 O ATOM 385 CB ARG A 124 0.514 -21.662 5.188 1.00 0.00 C ATOM 386 CG ARG A 124 0.376 -23.137 5.569 1.00 0.00 C ATOM 387 CD ARG A 124 0.760 -23.364 7.032 1.00 0.00 C ATOM 388 NE ARG A 124 1.978 -24.201 7.112 1.00 0.00 N ATOM 389 CZ ARG A 124 3.086 -23.986 6.388 1.00 0.00 C ATOM 390 NH1 ARG A 124 3.761 -22.836 6.522 1.00 0.00 N ATOM 391 NH2 ARG A 124 3.519 -24.920 5.531 1.00 0.00 N ATOM 0 H ARG A 124 0.315 -19.208 4.873 1.00 0.00 H new ATOM 0 HA ARG A 124 -1.591 -21.264 5.040 1.00 0.00 H new ATOM 0 HB2 ARG A 124 0.674 -21.573 4.113 1.00 0.00 H new ATOM 0 HB3 ARG A 124 1.391 -21.237 5.677 1.00 0.00 H new ATOM 0 HG2 ARG A 124 -0.650 -23.464 5.404 1.00 0.00 H new ATOM 0 HG3 ARG A 124 1.012 -23.744 4.924 1.00 0.00 H new ATOM 0 HD2 ARG A 124 0.934 -22.407 7.524 1.00 0.00 H new ATOM 0 HD3 ARG A 124 -0.060 -23.850 7.561 1.00 0.00 H new ATOM 0 HE ARG A 124 1.974 -24.990 7.758 1.00 0.00 H new ATOM 0 HH11 ARG A 124 3.432 -22.125 7.175 1.00 0.00 H new ATOM 0 HH12 ARG A 124 4.604 -22.672 5.971 1.00 0.00 H new ATOM 0 HH21 ARG A 124 3.006 -25.796 5.429 1.00 0.00 H new ATOM 0 HH22 ARG A 124 4.362 -24.756 4.981 1.00 0.00 H new ATOM 405 N SER A 125 -0.354 -20.153 7.859 1.00 0.00 N ATOM 406 CA SER A 125 -0.490 -20.191 9.305 1.00 0.00 C ATOM 407 C SER A 125 -1.926 -19.845 9.706 1.00 0.00 C ATOM 408 O SER A 125 -2.381 -20.219 10.786 1.00 0.00 O ATOM 409 CB SER A 125 0.494 -19.230 9.975 1.00 0.00 C ATOM 410 OG SER A 125 0.273 -17.879 9.583 1.00 0.00 O ATOM 0 H SER A 125 0.242 -19.405 7.506 1.00 0.00 H new ATOM 0 HA SER A 125 -0.259 -21.201 9.644 1.00 0.00 H new ATOM 0 HB2 SER A 125 0.401 -19.313 11.058 1.00 0.00 H new ATOM 0 HB3 SER A 125 1.513 -19.519 9.720 1.00 0.00 H new ATOM 0 HG SER A 125 0.680 -17.722 8.705 1.00 0.00 H new ATOM 416 N HIS A 126 -2.600 -19.134 8.814 1.00 0.00 N ATOM 417 CA HIS A 126 -3.974 -18.733 9.060 1.00 0.00 C ATOM 418 C HIS A 126 -4.914 -19.898 8.741 1.00 0.00 C ATOM 419 O HIS A 126 -6.134 -19.739 8.757 1.00 0.00 O ATOM 420 CB HIS A 126 -4.319 -17.464 8.278 1.00 0.00 C ATOM 421 CG HIS A 126 -3.630 -16.222 8.791 1.00 0.00 C ATOM 422 ND1 HIS A 126 -3.518 -15.928 10.138 1.00 0.00 N ATOM 423 CD2 HIS A 126 -3.018 -15.202 8.123 1.00 0.00 C ATOM 424 CE1 HIS A 126 -2.867 -14.781 10.265 1.00 0.00 C ATOM 425 NE2 HIS A 126 -2.558 -14.332 9.014 1.00 0.00 N ATOM 0 H HIS A 126 -2.219 -18.825 7.919 1.00 0.00 H new ATOM 0 HA HIS A 126 -4.100 -18.486 10.114 1.00 0.00 H new ATOM 0 HB2 HIS A 126 -4.051 -17.610 7.232 1.00 0.00 H new ATOM 0 HB3 HIS A 126 -5.397 -17.310 8.313 1.00 0.00 H new ATOM 0 HD1 HIS A 126 -3.876 -16.498 10.904 1.00 0.00 H new ATOM 0 HD2 HIS A 126 -2.924 -15.117 7.051 1.00 0.00 H new ATOM 0 HE1 HIS A 126 -2.624 -14.288 11.195 1.00 0.00 H new ATOM 433 N THR A 127 -4.310 -21.044 8.460 1.00 0.00 N ATOM 434 CA THR A 127 -5.077 -22.235 8.139 1.00 0.00 C ATOM 435 C THR A 127 -4.508 -23.451 8.872 1.00 0.00 C ATOM 436 O THR A 127 -3.718 -24.207 8.309 1.00 0.00 O ATOM 437 CB THR A 127 -5.087 -22.394 6.617 1.00 0.00 C ATOM 438 OG1 THR A 127 -3.781 -22.874 6.308 1.00 0.00 O ATOM 439 CG2 THR A 127 -5.173 -21.052 5.888 1.00 0.00 C ATOM 0 H THR A 127 -3.298 -21.172 8.448 1.00 0.00 H new ATOM 0 HA THR A 127 -6.109 -22.144 8.479 1.00 0.00 H new ATOM 0 HB THR A 127 -5.930 -23.021 6.324 1.00 0.00 H new ATOM 0 HG1 THR A 127 -3.191 -22.736 7.078 1.00 0.00 H new ATOM 0 HG21 THR A 127 -5.177 -21.222 4.811 1.00 0.00 H new ATOM 0 HG22 THR A 127 -6.090 -20.539 6.177 1.00 0.00 H new ATOM 0 HG23 THR A 127 -4.314 -20.437 6.155 1.00 0.00 H new ATOM 447 N ASN A 128 -4.930 -23.600 10.119 1.00 0.00 N ATOM 448 CA ASN A 128 -4.472 -24.711 10.936 1.00 0.00 C ATOM 449 C ASN A 128 -4.972 -24.524 12.370 1.00 0.00 C ATOM 450 O ASN A 128 -4.668 -23.519 13.011 1.00 0.00 O ATOM 451 CB ASN A 128 -2.944 -24.774 10.973 1.00 0.00 C ATOM 452 CG ASN A 128 -2.344 -23.393 11.246 1.00 0.00 C ATOM 453 OD1 ASN A 128 -2.186 -22.570 10.359 1.00 0.00 O ATOM 454 ND2 ASN A 128 -2.022 -23.186 12.519 1.00 0.00 N ATOM 0 H ASN A 128 -5.584 -22.970 10.583 1.00 0.00 H new ATOM 0 HA ASN A 128 -4.861 -25.632 10.501 1.00 0.00 H new ATOM 0 HB2 ASN A 128 -2.624 -25.473 11.746 1.00 0.00 H new ATOM 0 HB3 ASN A 128 -2.569 -25.156 10.023 1.00 0.00 H new ATOM 0 HD21 ASN A 128 -1.616 -22.295 12.804 1.00 0.00 H new ATOM 0 HD22 ASN A 128 -2.181 -23.918 13.211 1.00 0.00 H new ATOM 461 N GLU A 129 -5.731 -25.507 12.831 1.00 0.00 N ATOM 462 CA GLU A 129 -6.276 -25.464 14.178 1.00 0.00 C ATOM 463 C GLU A 129 -6.201 -26.847 14.826 1.00 0.00 C ATOM 464 O GLU A 129 -7.077 -27.684 14.613 1.00 0.00 O ATOM 465 CB GLU A 129 -7.713 -24.939 14.171 1.00 0.00 C ATOM 466 CG GLU A 129 -8.416 -25.247 15.493 1.00 0.00 C ATOM 467 CD GLU A 129 -7.593 -24.745 16.682 1.00 0.00 C ATOM 468 OE1 GLU A 129 -6.407 -25.131 16.755 1.00 0.00 O ATOM 469 OE2 GLU A 129 -8.169 -23.985 17.491 1.00 0.00 O ATOM 0 H GLU A 129 -5.982 -26.338 12.296 1.00 0.00 H new ATOM 0 HA GLU A 129 -5.675 -24.774 14.770 1.00 0.00 H new ATOM 0 HB2 GLU A 129 -7.710 -23.863 13.999 1.00 0.00 H new ATOM 0 HB3 GLU A 129 -8.265 -25.392 13.347 1.00 0.00 H new ATOM 0 HG2 GLU A 129 -9.400 -24.778 15.504 1.00 0.00 H new ATOM 0 HG3 GLU A 129 -8.574 -26.322 15.583 1.00 0.00 H new ATOM 476 N LYS A 130 -5.147 -27.045 15.604 1.00 0.00 N ATOM 477 CA LYS A 130 -4.946 -28.313 16.284 1.00 0.00 C ATOM 478 C LYS A 130 -6.049 -28.507 17.327 1.00 0.00 C ATOM 479 O LYS A 130 -6.273 -29.621 17.799 1.00 0.00 O ATOM 480 CB LYS A 130 -3.532 -28.393 16.863 1.00 0.00 C ATOM 481 CG LYS A 130 -3.467 -27.731 18.241 1.00 0.00 C ATOM 482 CD LYS A 130 -2.032 -27.326 18.587 1.00 0.00 C ATOM 483 CE LYS A 130 -2.015 -26.222 19.646 1.00 0.00 C ATOM 484 NZ LYS A 130 -2.945 -26.548 20.751 1.00 0.00 N ATOM 0 H LYS A 130 -4.423 -26.348 15.779 1.00 0.00 H new ATOM 0 HA LYS A 130 -5.024 -29.140 15.578 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -3.226 -29.436 16.942 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -2.830 -27.905 16.187 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -4.111 -26.852 18.257 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -3.847 -28.418 18.997 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -1.483 -28.194 18.952 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -1.521 -26.981 17.688 1.00 0.00 H new ATOM 0 HE2 LYS A 130 -1.005 -26.101 20.037 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -2.298 -25.272 19.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 -2.699 -25.985 21.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 -3.919 -26.329 20.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 -2.871 -27.560 20.980 1.00 0.00 H new TER 498 LYS A 130 HETATM 499 ZN ZN A 1 -1.595 -12.631 8.582 1.00 0.00 ZN