USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 243 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 68:sc= 0.298 USER MOD Single : A 116 GLN : amide:sc=-0.00967 X(o=-0.0097,f=-0.49) USER MOD Single : A 118 HIS :FLIP no HE2:sc= -3.01! C(o=-4.5!,f=-3!) USER MOD Single : A 120 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 123 TYR OH : rot 180:sc= 0 USER MOD Single : A 125 SER OG : rot -22:sc= 0.33! USER MOD Single : A 127 THR OG1 : rot 180:sc= 0.01 USER MOD Single : A 128 ASN : amide:sc= 0.652 K(o=0.65,f=-6.1!) USER MOD Single : A 130 LYS NZ :NH3+ -169:sc= 0.125 (180deg=-0.434) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 102 2.162 1.015 -1.079 1.00 0.00 N ATOM 2 CA ARG A 102 1.482 -0.049 -1.796 1.00 0.00 C ATOM 3 C ARG A 102 2.304 -1.338 -1.740 1.00 0.00 C ATOM 4 O ARG A 102 3.107 -1.606 -2.633 1.00 0.00 O ATOM 5 CB ARG A 102 1.248 0.335 -3.258 1.00 0.00 C ATOM 6 CG ARG A 102 0.340 -0.682 -3.954 1.00 0.00 C ATOM 7 CD ARG A 102 1.134 -1.912 -4.398 1.00 0.00 C ATOM 8 NE ARG A 102 0.475 -2.546 -5.563 1.00 0.00 N ATOM 9 CZ ARG A 102 1.127 -3.224 -6.517 1.00 0.00 C ATOM 10 NH1 ARG A 102 2.398 -3.599 -6.322 1.00 0.00 N ATOM 11 NH2 ARG A 102 0.507 -3.529 -7.665 1.00 0.00 N ATOM 0 HA ARG A 102 0.517 -0.209 -1.315 1.00 0.00 H new ATOM 0 HB2 ARG A 102 0.797 1.326 -3.310 1.00 0.00 H new ATOM 0 HB3 ARG A 102 2.203 0.392 -3.780 1.00 0.00 H new ATOM 0 HG2 ARG A 102 -0.459 -0.985 -3.277 1.00 0.00 H new ATOM 0 HG3 ARG A 102 -0.134 -0.219 -4.819 1.00 0.00 H new ATOM 0 HD2 ARG A 102 2.152 -1.623 -4.658 1.00 0.00 H new ATOM 0 HD3 ARG A 102 1.205 -2.625 -3.577 1.00 0.00 H new ATOM 0 HE ARG A 102 -0.538 -2.461 -5.644 1.00 0.00 H new ATOM 0 HH11 ARG A 102 2.869 -3.368 -5.447 1.00 0.00 H new ATOM 0 HH12 ARG A 102 2.895 -4.115 -7.048 1.00 0.00 H new ATOM 0 HH21 ARG A 102 -0.461 -3.245 -7.813 1.00 0.00 H new ATOM 0 HH22 ARG A 102 1.004 -4.045 -8.391 1.00 0.00 H new ATOM 25 N SER A 103 2.078 -2.102 -0.681 1.00 0.00 N ATOM 26 CA SER A 103 2.788 -3.356 -0.497 1.00 0.00 C ATOM 27 C SER A 103 1.846 -4.410 0.085 1.00 0.00 C ATOM 28 O SER A 103 0.966 -4.090 0.883 1.00 0.00 O ATOM 29 CB SER A 103 4.004 -3.171 0.413 1.00 0.00 C ATOM 30 OG SER A 103 5.230 -3.308 -0.300 1.00 0.00 O ATOM 0 H SER A 103 1.413 -1.876 0.059 1.00 0.00 H new ATOM 0 HA SER A 103 3.144 -3.694 -1.470 1.00 0.00 H new ATOM 0 HB2 SER A 103 3.963 -2.186 0.877 1.00 0.00 H new ATOM 0 HB3 SER A 103 3.969 -3.905 1.218 1.00 0.00 H new ATOM 0 HG SER A 103 5.982 -3.181 0.315 1.00 0.00 H new ATOM 36 N PHE A 104 2.061 -5.648 -0.336 1.00 0.00 N ATOM 37 CA PHE A 104 1.241 -6.752 0.135 1.00 0.00 C ATOM 38 C PHE A 104 1.140 -6.749 1.661 1.00 0.00 C ATOM 39 O PHE A 104 2.155 -6.674 2.354 1.00 0.00 O ATOM 40 CB PHE A 104 1.928 -8.042 -0.317 1.00 0.00 C ATOM 41 CG PHE A 104 2.273 -8.075 -1.808 1.00 0.00 C ATOM 42 CD1 PHE A 104 1.283 -8.207 -2.732 1.00 0.00 C ATOM 43 CD2 PHE A 104 3.568 -7.973 -2.208 1.00 0.00 C ATOM 44 CE1 PHE A 104 1.603 -8.238 -4.115 1.00 0.00 C ATOM 45 CE2 PHE A 104 3.888 -8.004 -3.591 1.00 0.00 C ATOM 46 CZ PHE A 104 2.899 -8.136 -4.515 1.00 0.00 C ATOM 0 H PHE A 104 2.791 -5.911 -0.998 1.00 0.00 H new ATOM 0 HA PHE A 104 0.232 -6.665 -0.268 1.00 0.00 H new ATOM 0 HB2 PHE A 104 2.843 -8.175 0.260 1.00 0.00 H new ATOM 0 HB3 PHE A 104 1.279 -8.887 -0.086 1.00 0.00 H new ATOM 0 HD1 PHE A 104 0.254 -8.288 -2.414 1.00 0.00 H new ATOM 0 HD2 PHE A 104 4.353 -7.868 -1.474 1.00 0.00 H new ATOM 0 HE1 PHE A 104 0.818 -8.343 -4.849 1.00 0.00 H new ATOM 0 HE2 PHE A 104 4.917 -7.923 -3.909 1.00 0.00 H new ATOM 0 HZ PHE A 104 3.143 -8.160 -5.567 1.00 0.00 H new ATOM 56 N VAL A 105 -0.091 -6.831 2.141 1.00 0.00 N ATOM 57 CA VAL A 105 -0.338 -6.840 3.573 1.00 0.00 C ATOM 58 C VAL A 105 -1.371 -7.918 3.903 1.00 0.00 C ATOM 59 O VAL A 105 -2.472 -7.916 3.354 1.00 0.00 O ATOM 60 CB VAL A 105 -0.761 -5.445 4.039 1.00 0.00 C ATOM 61 CG1 VAL A 105 -0.624 -5.308 5.556 1.00 0.00 C ATOM 62 CG2 VAL A 105 0.040 -4.359 3.317 1.00 0.00 C ATOM 0 H VAL A 105 -0.930 -6.892 1.564 1.00 0.00 H new ATOM 0 HA VAL A 105 0.574 -7.088 4.116 1.00 0.00 H new ATOM 0 HB VAL A 105 -1.812 -5.312 3.784 1.00 0.00 H new ATOM 0 HG11 VAL A 105 -0.931 -4.307 5.860 1.00 0.00 H new ATOM 0 HG12 VAL A 105 -1.258 -6.047 6.047 1.00 0.00 H new ATOM 0 HG13 VAL A 105 0.414 -5.472 5.844 1.00 0.00 H new ATOM 0 HG21 VAL A 105 -0.280 -3.378 3.667 1.00 0.00 H new ATOM 0 HG22 VAL A 105 1.102 -4.490 3.526 1.00 0.00 H new ATOM 0 HG23 VAL A 105 -0.130 -4.435 2.243 1.00 0.00 H new ATOM 72 N CYS A 106 -0.979 -8.814 4.796 1.00 0.00 N ATOM 73 CA CYS A 106 -1.858 -9.897 5.206 1.00 0.00 C ATOM 74 C CYS A 106 -3.108 -9.286 5.841 1.00 0.00 C ATOM 75 O CYS A 106 -3.134 -9.028 7.043 1.00 0.00 O ATOM 76 CB CYS A 106 -1.153 -10.870 6.152 1.00 0.00 C ATOM 77 SG CYS A 106 -2.183 -12.363 6.396 1.00 0.00 S ATOM 0 H CYS A 106 -0.064 -8.813 5.248 1.00 0.00 H new ATOM 0 HA CYS A 106 -2.146 -10.486 4.335 1.00 0.00 H new ATOM 0 HB2 CYS A 106 -0.183 -11.150 5.742 1.00 0.00 H new ATOM 0 HB3 CYS A 106 -0.966 -10.387 7.111 1.00 0.00 H new ATOM 82 N GLU A 107 -4.115 -9.075 5.007 1.00 0.00 N ATOM 83 CA GLU A 107 -5.365 -8.500 5.472 1.00 0.00 C ATOM 84 C GLU A 107 -5.803 -9.168 6.778 1.00 0.00 C ATOM 85 O GLU A 107 -6.591 -8.603 7.534 1.00 0.00 O ATOM 86 CB GLU A 107 -6.455 -8.619 4.404 1.00 0.00 C ATOM 87 CG GLU A 107 -6.613 -10.068 3.941 1.00 0.00 C ATOM 88 CD GLU A 107 -7.300 -10.135 2.576 1.00 0.00 C ATOM 89 OE1 GLU A 107 -7.263 -9.104 1.871 1.00 0.00 O ATOM 90 OE2 GLU A 107 -7.847 -11.217 2.268 1.00 0.00 O ATOM 0 H GLU A 107 -4.090 -9.292 4.011 1.00 0.00 H new ATOM 0 HA GLU A 107 -5.205 -7.439 5.664 1.00 0.00 H new ATOM 0 HB2 GLU A 107 -7.402 -8.256 4.804 1.00 0.00 H new ATOM 0 HB3 GLU A 107 -6.205 -7.987 3.552 1.00 0.00 H new ATOM 0 HG2 GLU A 107 -5.634 -10.544 3.883 1.00 0.00 H new ATOM 0 HG3 GLU A 107 -7.196 -10.626 4.673 1.00 0.00 H new ATOM 97 N VAL A 108 -5.272 -10.361 7.002 1.00 0.00 N ATOM 98 CA VAL A 108 -5.598 -11.111 8.203 1.00 0.00 C ATOM 99 C VAL A 108 -4.905 -10.466 9.405 1.00 0.00 C ATOM 100 O VAL A 108 -5.560 -9.864 10.254 1.00 0.00 O ATOM 101 CB VAL A 108 -5.225 -12.584 8.017 1.00 0.00 C ATOM 102 CG1 VAL A 108 -5.369 -13.355 9.331 1.00 0.00 C ATOM 103 CG2 VAL A 108 -6.064 -13.225 6.909 1.00 0.00 C ATOM 0 H VAL A 108 -4.618 -10.827 6.372 1.00 0.00 H new ATOM 0 HA VAL A 108 -6.671 -11.082 8.392 1.00 0.00 H new ATOM 0 HB VAL A 108 -4.179 -12.631 7.714 1.00 0.00 H new ATOM 0 HG11 VAL A 108 -5.098 -14.399 9.172 1.00 0.00 H new ATOM 0 HG12 VAL A 108 -4.710 -12.920 10.082 1.00 0.00 H new ATOM 0 HG13 VAL A 108 -6.401 -13.297 9.676 1.00 0.00 H new ATOM 0 HG21 VAL A 108 -5.780 -14.271 6.797 1.00 0.00 H new ATOM 0 HG22 VAL A 108 -7.120 -13.162 7.170 1.00 0.00 H new ATOM 0 HG23 VAL A 108 -5.890 -12.699 5.970 1.00 0.00 H new ATOM 113 N CYS A 109 -3.589 -10.617 9.440 1.00 0.00 N ATOM 114 CA CYS A 109 -2.800 -10.057 10.524 1.00 0.00 C ATOM 115 C CYS A 109 -2.187 -8.741 10.042 1.00 0.00 C ATOM 116 O CYS A 109 -1.200 -8.268 10.606 1.00 0.00 O ATOM 117 CB CYS A 109 -1.733 -11.039 11.013 1.00 0.00 C ATOM 118 SG CYS A 109 -0.400 -11.186 9.766 1.00 0.00 S ATOM 0 H CYS A 109 -3.049 -11.119 8.735 1.00 0.00 H new ATOM 0 HA CYS A 109 -3.443 -9.864 11.383 1.00 0.00 H new ATOM 0 HB2 CYS A 109 -1.319 -10.697 11.961 1.00 0.00 H new ATOM 0 HB3 CYS A 109 -2.182 -12.016 11.195 1.00 0.00 H new ATOM 123 N THR A 110 -2.796 -8.185 9.005 1.00 0.00 N ATOM 124 CA THR A 110 -2.324 -6.933 8.442 1.00 0.00 C ATOM 125 C THR A 110 -0.796 -6.864 8.502 1.00 0.00 C ATOM 126 O THR A 110 -0.236 -5.926 9.068 1.00 0.00 O ATOM 127 CB THR A 110 -3.013 -5.788 9.187 1.00 0.00 C ATOM 128 OG1 THR A 110 -2.473 -5.855 10.503 1.00 0.00 O ATOM 129 CG2 THR A 110 -4.510 -6.037 9.385 1.00 0.00 C ATOM 0 H THR A 110 -3.613 -8.580 8.540 1.00 0.00 H new ATOM 0 HA THR A 110 -2.581 -6.853 7.386 1.00 0.00 H new ATOM 0 HB THR A 110 -2.869 -4.858 8.637 1.00 0.00 H new ATOM 0 HG1 THR A 110 -1.522 -5.618 10.479 1.00 0.00 H new ATOM 0 HG21 THR A 110 -4.951 -5.195 9.919 1.00 0.00 H new ATOM 0 HG22 THR A 110 -4.993 -6.144 8.414 1.00 0.00 H new ATOM 0 HG23 THR A 110 -4.654 -6.949 9.964 1.00 0.00 H new ATOM 137 N ARG A 111 -0.166 -7.869 7.912 1.00 0.00 N ATOM 138 CA ARG A 111 1.285 -7.934 7.892 1.00 0.00 C ATOM 139 C ARG A 111 1.809 -7.660 6.481 1.00 0.00 C ATOM 140 O ARG A 111 1.431 -8.343 5.530 1.00 0.00 O ATOM 141 CB ARG A 111 1.781 -9.305 8.356 1.00 0.00 C ATOM 142 CG ARG A 111 1.960 -9.339 9.874 1.00 0.00 C ATOM 143 CD ARG A 111 2.588 -10.659 10.324 1.00 0.00 C ATOM 144 NE ARG A 111 4.005 -10.445 10.694 1.00 0.00 N ATOM 145 CZ ARG A 111 4.725 -11.298 11.436 1.00 0.00 C ATOM 146 NH1 ARG A 111 4.457 -12.609 11.399 1.00 0.00 N ATOM 147 NH2 ARG A 111 5.712 -10.838 12.216 1.00 0.00 N ATOM 0 H ARG A 111 -0.634 -8.645 7.444 1.00 0.00 H new ATOM 0 HA ARG A 111 1.661 -7.174 8.577 1.00 0.00 H new ATOM 0 HB2 ARG A 111 1.071 -10.074 8.053 1.00 0.00 H new ATOM 0 HB3 ARG A 111 2.728 -9.537 7.869 1.00 0.00 H new ATOM 0 HG2 ARG A 111 2.590 -8.507 10.188 1.00 0.00 H new ATOM 0 HG3 ARG A 111 0.993 -9.208 10.360 1.00 0.00 H new ATOM 0 HD2 ARG A 111 2.038 -11.061 11.175 1.00 0.00 H new ATOM 0 HD3 ARG A 111 2.520 -11.395 9.523 1.00 0.00 H new ATOM 0 HE ARG A 111 4.462 -9.595 10.364 1.00 0.00 H new ATOM 0 HH11 ARG A 111 3.705 -12.959 10.806 1.00 0.00 H new ATOM 0 HH12 ARG A 111 5.005 -13.258 11.964 1.00 0.00 H new ATOM 0 HH21 ARG A 111 5.915 -9.839 12.245 1.00 0.00 H new ATOM 0 HH22 ARG A 111 6.260 -11.487 12.781 1.00 0.00 H new ATOM 161 N ALA A 112 2.673 -6.658 6.390 1.00 0.00 N ATOM 162 CA ALA A 112 3.254 -6.286 5.111 1.00 0.00 C ATOM 163 C ALA A 112 4.587 -7.014 4.928 1.00 0.00 C ATOM 164 O ALA A 112 5.355 -7.154 5.878 1.00 0.00 O ATOM 165 CB ALA A 112 3.405 -4.765 5.043 1.00 0.00 C ATOM 0 H ALA A 112 2.984 -6.093 7.181 1.00 0.00 H new ATOM 0 HA ALA A 112 2.601 -6.586 4.291 1.00 0.00 H new ATOM 0 HB1 ALA A 112 3.841 -4.485 4.084 1.00 0.00 H new ATOM 0 HB2 ALA A 112 2.426 -4.297 5.147 1.00 0.00 H new ATOM 0 HB3 ALA A 112 4.056 -4.428 5.850 1.00 0.00 H new ATOM 171 N PHE A 113 4.819 -7.458 3.702 1.00 0.00 N ATOM 172 CA PHE A 113 6.047 -8.167 3.384 1.00 0.00 C ATOM 173 C PHE A 113 6.712 -7.580 2.137 1.00 0.00 C ATOM 174 O PHE A 113 6.082 -6.840 1.383 1.00 0.00 O ATOM 175 CB PHE A 113 5.662 -9.622 3.104 1.00 0.00 C ATOM 176 CG PHE A 113 5.165 -10.381 4.336 1.00 0.00 C ATOM 177 CD1 PHE A 113 6.054 -10.838 5.258 1.00 0.00 C ATOM 178 CD2 PHE A 113 3.834 -10.600 4.508 1.00 0.00 C ATOM 179 CE1 PHE A 113 5.593 -11.542 6.402 1.00 0.00 C ATOM 180 CE2 PHE A 113 3.373 -11.305 5.651 1.00 0.00 C ATOM 181 CZ PHE A 113 4.261 -11.761 6.573 1.00 0.00 C ATOM 0 H PHE A 113 4.178 -7.341 2.917 1.00 0.00 H new ATOM 0 HA PHE A 113 6.751 -8.083 4.212 1.00 0.00 H new ATOM 0 HB2 PHE A 113 4.885 -9.641 2.340 1.00 0.00 H new ATOM 0 HB3 PHE A 113 6.526 -10.143 2.693 1.00 0.00 H new ATOM 0 HD1 PHE A 113 7.111 -10.665 5.120 1.00 0.00 H new ATOM 0 HD2 PHE A 113 3.128 -10.238 3.775 1.00 0.00 H new ATOM 0 HE1 PHE A 113 6.299 -11.903 7.135 1.00 0.00 H new ATOM 0 HE2 PHE A 113 2.316 -11.479 5.788 1.00 0.00 H new ATOM 0 HZ PHE A 113 3.909 -12.297 7.442 1.00 0.00 H new ATOM 191 N ALA A 114 7.978 -7.931 1.960 1.00 0.00 N ATOM 192 CA ALA A 114 8.735 -7.448 0.818 1.00 0.00 C ATOM 193 C ALA A 114 8.495 -8.373 -0.377 1.00 0.00 C ATOM 194 O ALA A 114 8.815 -8.024 -1.512 1.00 0.00 O ATOM 195 CB ALA A 114 10.216 -7.350 1.192 1.00 0.00 C ATOM 0 H ALA A 114 8.498 -8.544 2.588 1.00 0.00 H new ATOM 0 HA ALA A 114 8.404 -6.450 0.533 1.00 0.00 H new ATOM 0 HB1 ALA A 114 10.784 -6.988 0.335 1.00 0.00 H new ATOM 0 HB2 ALA A 114 10.336 -6.658 2.026 1.00 0.00 H new ATOM 0 HB3 ALA A 114 10.584 -8.334 1.482 1.00 0.00 H new ATOM 201 N ARG A 115 7.934 -9.536 -0.080 1.00 0.00 N ATOM 202 CA ARG A 115 7.647 -10.515 -1.115 1.00 0.00 C ATOM 203 C ARG A 115 6.238 -11.082 -0.933 1.00 0.00 C ATOM 204 O ARG A 115 5.691 -11.057 0.169 1.00 0.00 O ATOM 205 CB ARG A 115 8.659 -11.661 -1.085 1.00 0.00 C ATOM 206 CG ARG A 115 10.091 -11.126 -1.013 1.00 0.00 C ATOM 207 CD ARG A 115 11.091 -12.164 -1.529 1.00 0.00 C ATOM 208 NE ARG A 115 12.469 -11.636 -1.421 1.00 0.00 N ATOM 209 CZ ARG A 115 13.055 -11.298 -0.265 1.00 0.00 C ATOM 210 NH1 ARG A 115 12.520 -10.337 0.501 1.00 0.00 N ATOM 211 NH2 ARG A 115 14.176 -11.919 0.125 1.00 0.00 N ATOM 0 H ARG A 115 7.670 -9.822 0.863 1.00 0.00 H new ATOM 0 HA ARG A 115 7.717 -10.010 -2.078 1.00 0.00 H new ATOM 0 HB2 ARG A 115 8.463 -12.302 -0.225 1.00 0.00 H new ATOM 0 HB3 ARG A 115 8.542 -12.278 -1.976 1.00 0.00 H new ATOM 0 HG2 ARG A 115 10.172 -10.213 -1.603 1.00 0.00 H new ATOM 0 HG3 ARG A 115 10.333 -10.863 0.017 1.00 0.00 H new ATOM 0 HD2 ARG A 115 11.000 -13.086 -0.955 1.00 0.00 H new ATOM 0 HD3 ARG A 115 10.868 -12.412 -2.567 1.00 0.00 H new ATOM 0 HE ARG A 115 13.006 -11.522 -2.281 1.00 0.00 H new ATOM 0 HH11 ARG A 115 11.667 -9.863 0.204 1.00 0.00 H new ATOM 0 HH12 ARG A 115 12.966 -10.079 1.381 1.00 0.00 H new ATOM 0 HH21 ARG A 115 14.584 -12.650 -0.458 1.00 0.00 H new ATOM 0 HH22 ARG A 115 14.622 -11.661 1.005 1.00 0.00 H new ATOM 225 N GLN A 116 5.690 -11.584 -2.031 1.00 0.00 N ATOM 226 CA GLN A 116 4.355 -12.157 -2.006 1.00 0.00 C ATOM 227 C GLN A 116 4.382 -13.537 -1.345 1.00 0.00 C ATOM 228 O GLN A 116 3.675 -13.775 -0.368 1.00 0.00 O ATOM 229 CB GLN A 116 3.767 -12.236 -3.416 1.00 0.00 C ATOM 230 CG GLN A 116 4.120 -10.989 -4.229 1.00 0.00 C ATOM 231 CD GLN A 116 4.861 -11.364 -5.513 1.00 0.00 C ATOM 232 OE1 GLN A 116 6.006 -11.783 -5.500 1.00 0.00 O ATOM 233 NE2 GLN A 116 4.144 -11.190 -6.621 1.00 0.00 N ATOM 0 H GLN A 116 6.147 -11.606 -2.943 1.00 0.00 H new ATOM 0 HA GLN A 116 3.711 -11.505 -1.415 1.00 0.00 H new ATOM 0 HB2 GLN A 116 4.146 -13.124 -3.922 1.00 0.00 H new ATOM 0 HB3 GLN A 116 2.684 -12.341 -3.357 1.00 0.00 H new ATOM 0 HG2 GLN A 116 3.210 -10.442 -4.476 1.00 0.00 H new ATOM 0 HG3 GLN A 116 4.739 -10.322 -3.629 1.00 0.00 H new ATOM 0 HE21 GLN A 116 3.190 -10.835 -6.560 1.00 0.00 H new ATOM 0 HE22 GLN A 116 4.549 -11.412 -7.531 1.00 0.00 H new ATOM 242 N GLU A 117 5.207 -14.410 -1.905 1.00 0.00 N ATOM 243 CA GLU A 117 5.336 -15.760 -1.383 1.00 0.00 C ATOM 244 C GLU A 117 5.287 -15.744 0.146 1.00 0.00 C ATOM 245 O GLU A 117 4.650 -16.599 0.760 1.00 0.00 O ATOM 246 CB GLU A 117 6.622 -16.421 -1.883 1.00 0.00 C ATOM 247 CG GLU A 117 7.585 -15.381 -2.458 1.00 0.00 C ATOM 248 CD GLU A 117 7.934 -14.320 -1.413 1.00 0.00 C ATOM 249 OE1 GLU A 117 7.015 -13.554 -1.053 1.00 0.00 O ATOM 250 OE2 GLU A 117 9.114 -14.298 -0.998 1.00 0.00 O ATOM 0 H GLU A 117 5.793 -14.208 -2.715 1.00 0.00 H new ATOM 0 HA GLU A 117 4.497 -16.352 -1.748 1.00 0.00 H new ATOM 0 HB2 GLU A 117 7.104 -16.954 -1.063 1.00 0.00 H new ATOM 0 HB3 GLU A 117 6.382 -17.161 -2.647 1.00 0.00 H new ATOM 0 HG2 GLU A 117 8.496 -15.873 -2.800 1.00 0.00 H new ATOM 0 HG3 GLU A 117 7.134 -14.905 -3.329 1.00 0.00 H new ATOM 257 N HIS A 118 5.968 -14.761 0.718 1.00 0.00 N ATOM 258 CA HIS A 118 6.009 -14.623 2.164 1.00 0.00 C ATOM 259 C HIS A 118 4.583 -14.570 2.716 1.00 0.00 C ATOM 260 O HIS A 118 4.259 -15.267 3.675 1.00 0.00 O ATOM 261 CB HIS A 118 6.848 -13.409 2.569 1.00 0.00 C ATOM 262 CG HIS A 118 8.316 -13.540 2.245 1.00 0.00 C ATOM 263 ND1 HIS A 118 8.983 -14.455 1.483 1.00 0.00 N flip ATOM 264 CD2 HIS A 118 9.272 -12.663 2.727 1.00 0.00 C flip ATOM 265 CE1 HIS A 118 10.275 -14.152 1.498 1.00 0.00 C flip ATOM 266 NE2 HIS A 118 10.457 -13.043 2.270 1.00 0.00 N flip ATOM 0 H HIS A 118 6.495 -14.053 0.206 1.00 0.00 H new ATOM 0 HA HIS A 118 6.498 -15.493 2.603 1.00 0.00 H new ATOM 0 HB2 HIS A 118 6.454 -12.525 2.068 1.00 0.00 H new ATOM 0 HB3 HIS A 118 6.737 -13.245 3.641 1.00 0.00 H new ATOM 0 HD1 HIS A 118 8.560 -15.239 0.986 1.00 0.00 H new ATOM 0 HD2 HIS A 118 9.084 -11.813 3.367 1.00 0.00 H new ATOM 0 HE1 HIS A 118 11.054 -14.695 0.983 1.00 0.00 H new ATOM 275 N LEU A 119 3.770 -13.734 2.087 1.00 0.00 N ATOM 276 CA LEU A 119 2.387 -13.582 2.503 1.00 0.00 C ATOM 277 C LEU A 119 1.653 -14.912 2.321 1.00 0.00 C ATOM 278 O LEU A 119 1.172 -15.497 3.291 1.00 0.00 O ATOM 279 CB LEU A 119 1.731 -12.413 1.764 1.00 0.00 C ATOM 280 CG LEU A 119 0.212 -12.493 1.594 1.00 0.00 C ATOM 281 CD1 LEU A 119 -0.456 -13.009 2.870 1.00 0.00 C ATOM 282 CD2 LEU A 119 -0.362 -11.146 1.150 1.00 0.00 C ATOM 0 H LEU A 119 4.043 -13.155 1.293 1.00 0.00 H new ATOM 0 HA LEU A 119 2.334 -13.331 3.562 1.00 0.00 H new ATOM 0 HB2 LEU A 119 1.969 -11.493 2.298 1.00 0.00 H new ATOM 0 HB3 LEU A 119 2.183 -12.334 0.775 1.00 0.00 H new ATOM 0 HG LEU A 119 -0.006 -13.211 0.804 1.00 0.00 H new ATOM 0 HD11 LEU A 119 -1.535 -13.056 2.722 1.00 0.00 H new ATOM 0 HD12 LEU A 119 -0.078 -14.005 3.102 1.00 0.00 H new ATOM 0 HD13 LEU A 119 -0.232 -12.334 3.696 1.00 0.00 H new ATOM 0 HD21 LEU A 119 -1.443 -11.231 1.037 1.00 0.00 H new ATOM 0 HD22 LEU A 119 -0.134 -10.388 1.900 1.00 0.00 H new ATOM 0 HD23 LEU A 119 0.081 -10.858 0.197 1.00 0.00 H new ATOM 294 N LYS A 120 1.591 -15.351 1.073 1.00 0.00 N ATOM 295 CA LYS A 120 0.924 -16.602 0.752 1.00 0.00 C ATOM 296 C LYS A 120 1.393 -17.687 1.722 1.00 0.00 C ATOM 297 O LYS A 120 0.589 -18.253 2.462 1.00 0.00 O ATOM 298 CB LYS A 120 1.137 -16.960 -0.721 1.00 0.00 C ATOM 299 CG LYS A 120 0.180 -18.070 -1.159 1.00 0.00 C ATOM 300 CD LYS A 120 -1.274 -17.602 -1.083 1.00 0.00 C ATOM 301 CE LYS A 120 -2.208 -18.599 -1.775 1.00 0.00 C ATOM 302 NZ LYS A 120 -3.302 -17.887 -2.471 1.00 0.00 N ATOM 0 H LYS A 120 1.991 -14.863 0.272 1.00 0.00 H new ATOM 0 HA LYS A 120 -0.154 -16.503 0.880 1.00 0.00 H new ATOM 0 HB2 LYS A 120 0.982 -16.076 -1.340 1.00 0.00 H new ATOM 0 HB3 LYS A 120 2.167 -17.281 -0.876 1.00 0.00 H new ATOM 0 HG2 LYS A 120 0.414 -18.376 -2.179 1.00 0.00 H new ATOM 0 HG3 LYS A 120 0.318 -18.945 -0.524 1.00 0.00 H new ATOM 0 HD2 LYS A 120 -1.568 -17.486 -0.040 1.00 0.00 H new ATOM 0 HD3 LYS A 120 -1.370 -16.623 -1.552 1.00 0.00 H new ATOM 0 HE2 LYS A 120 -1.644 -19.199 -2.489 1.00 0.00 H new ATOM 0 HE3 LYS A 120 -2.624 -19.287 -1.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 120 -3.926 -18.578 -2.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 120 -3.850 -17.334 -1.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 120 -2.900 -17.248 -3.187 1.00 0.00 H new ATOM 316 N ARG A 121 2.692 -17.948 1.687 1.00 0.00 N ATOM 317 CA ARG A 121 3.277 -18.956 2.554 1.00 0.00 C ATOM 318 C ARG A 121 2.906 -18.682 4.013 1.00 0.00 C ATOM 319 O ARG A 121 2.795 -19.610 4.813 1.00 0.00 O ATOM 320 CB ARG A 121 4.800 -18.981 2.419 1.00 0.00 C ATOM 321 CG ARG A 121 5.341 -20.405 2.572 1.00 0.00 C ATOM 322 CD ARG A 121 4.953 -21.271 1.372 1.00 0.00 C ATOM 323 NE ARG A 121 4.825 -22.685 1.789 1.00 0.00 N ATOM 324 CZ ARG A 121 5.778 -23.610 1.610 1.00 0.00 C ATOM 325 NH1 ARG A 121 6.998 -23.243 1.195 1.00 0.00 N ATOM 326 NH2 ARG A 121 5.511 -24.901 1.847 1.00 0.00 N ATOM 0 H ARG A 121 3.356 -17.478 1.071 1.00 0.00 H new ATOM 0 HA ARG A 121 2.880 -19.925 2.251 1.00 0.00 H new ATOM 0 HB2 ARG A 121 5.089 -18.581 1.447 1.00 0.00 H new ATOM 0 HB3 ARG A 121 5.246 -18.335 3.175 1.00 0.00 H new ATOM 0 HG2 ARG A 121 6.426 -20.377 2.669 1.00 0.00 H new ATOM 0 HG3 ARG A 121 4.951 -20.850 3.487 1.00 0.00 H new ATOM 0 HD2 ARG A 121 4.011 -20.921 0.950 1.00 0.00 H new ATOM 0 HD3 ARG A 121 5.706 -21.181 0.589 1.00 0.00 H new ATOM 0 HE ARG A 121 3.957 -22.974 2.241 1.00 0.00 H new ATOM 0 HH11 ARG A 121 7.201 -22.260 1.015 1.00 0.00 H new ATOM 0 HH12 ARG A 121 7.724 -23.947 1.059 1.00 0.00 H new ATOM 0 HH21 ARG A 121 4.582 -25.180 2.164 1.00 0.00 H new ATOM 0 HH22 ARG A 121 6.236 -25.605 1.711 1.00 0.00 H new ATOM 340 N HIS A 122 2.722 -17.405 4.313 1.00 0.00 N ATOM 341 CA HIS A 122 2.364 -16.998 5.661 1.00 0.00 C ATOM 342 C HIS A 122 0.922 -17.409 5.957 1.00 0.00 C ATOM 343 O HIS A 122 0.644 -18.020 6.988 1.00 0.00 O ATOM 344 CB HIS A 122 2.606 -15.500 5.858 1.00 0.00 C ATOM 345 CG HIS A 122 1.749 -14.876 6.934 1.00 0.00 C ATOM 346 ND1 HIS A 122 2.062 -14.952 8.280 1.00 0.00 N ATOM 347 CD2 HIS A 122 0.589 -14.163 6.847 1.00 0.00 C ATOM 348 CE1 HIS A 122 1.125 -14.312 8.964 1.00 0.00 C ATOM 349 NE2 HIS A 122 0.213 -13.825 8.075 1.00 0.00 N ATOM 0 H HIS A 122 2.814 -16.639 3.646 1.00 0.00 H new ATOM 0 HA HIS A 122 3.004 -17.509 6.380 1.00 0.00 H new ATOM 0 HB2 HIS A 122 3.655 -15.341 6.106 1.00 0.00 H new ATOM 0 HB3 HIS A 122 2.420 -14.985 4.915 1.00 0.00 H new ATOM 0 HD1 HIS A 122 2.876 -15.421 8.678 1.00 0.00 H new ATOM 0 HD2 HIS A 122 0.066 -13.916 5.935 1.00 0.00 H new ATOM 0 HE1 HIS A 122 1.090 -14.196 10.037 1.00 0.00 H new ATOM 357 N TYR A 123 0.038 -17.058 5.033 1.00 0.00 N ATOM 358 CA TYR A 123 -1.370 -17.384 5.181 1.00 0.00 C ATOM 359 C TYR A 123 -1.550 -18.789 5.761 1.00 0.00 C ATOM 360 O TYR A 123 -2.563 -19.077 6.396 1.00 0.00 O ATOM 361 CB TYR A 123 -1.962 -17.347 3.771 1.00 0.00 C ATOM 362 CG TYR A 123 -3.111 -16.352 3.604 1.00 0.00 C ATOM 363 CD1 TYR A 123 -4.359 -16.645 4.118 1.00 0.00 C ATOM 364 CD2 TYR A 123 -2.902 -15.160 2.941 1.00 0.00 C ATOM 365 CE1 TYR A 123 -5.440 -15.707 3.961 1.00 0.00 C ATOM 366 CE2 TYR A 123 -3.984 -14.222 2.784 1.00 0.00 C ATOM 367 CZ TYR A 123 -5.200 -14.543 3.303 1.00 0.00 C ATOM 368 OH TYR A 123 -6.222 -13.658 3.154 1.00 0.00 O ATOM 0 H TYR A 123 0.271 -16.551 4.179 1.00 0.00 H new ATOM 0 HA TYR A 123 -1.857 -16.682 5.857 1.00 0.00 H new ATOM 0 HB2 TYR A 123 -1.172 -17.096 3.063 1.00 0.00 H new ATOM 0 HB3 TYR A 123 -2.318 -18.344 3.511 1.00 0.00 H new ATOM 0 HD1 TYR A 123 -4.524 -17.577 4.638 1.00 0.00 H new ATOM 0 HD2 TYR A 123 -1.926 -14.930 2.539 1.00 0.00 H new ATOM 0 HE1 TYR A 123 -6.421 -15.924 4.358 1.00 0.00 H new ATOM 0 HE2 TYR A 123 -3.833 -13.286 2.267 1.00 0.00 H new ATOM 0 HH TYR A 123 -5.904 -12.871 2.665 1.00 0.00 H new ATOM 378 N ARG A 124 -0.551 -19.625 5.522 1.00 0.00 N ATOM 379 CA ARG A 124 -0.587 -20.992 6.012 1.00 0.00 C ATOM 380 C ARG A 124 -1.008 -21.019 7.483 1.00 0.00 C ATOM 381 O ARG A 124 -1.665 -21.959 7.927 1.00 0.00 O ATOM 382 CB ARG A 124 0.782 -21.664 5.869 1.00 0.00 C ATOM 383 CG ARG A 124 1.563 -21.601 7.182 1.00 0.00 C ATOM 384 CD ARG A 124 2.390 -20.315 7.267 1.00 0.00 C ATOM 385 NE ARG A 124 2.442 -19.839 8.667 1.00 0.00 N ATOM 386 CZ ARG A 124 3.159 -20.427 9.635 1.00 0.00 C ATOM 387 NH1 ARG A 124 3.053 -21.747 9.839 1.00 0.00 N ATOM 388 NH2 ARG A 124 3.982 -19.694 10.397 1.00 0.00 N ATOM 0 H ARG A 124 0.288 -19.382 4.996 1.00 0.00 H new ATOM 0 HA ARG A 124 -1.314 -21.540 5.412 1.00 0.00 H new ATOM 0 HB2 ARG A 124 0.651 -22.704 5.569 1.00 0.00 H new ATOM 0 HB3 ARG A 124 1.351 -21.174 5.079 1.00 0.00 H new ATOM 0 HG2 ARG A 124 0.872 -21.649 8.023 1.00 0.00 H new ATOM 0 HG3 ARG A 124 2.221 -22.467 7.260 1.00 0.00 H new ATOM 0 HD2 ARG A 124 3.399 -20.497 6.898 1.00 0.00 H new ATOM 0 HD3 ARG A 124 1.951 -19.548 6.629 1.00 0.00 H new ATOM 0 HE ARG A 124 1.898 -19.011 8.911 1.00 0.00 H new ATOM 0 HH11 ARG A 124 2.427 -22.304 9.258 1.00 0.00 H new ATOM 0 HH12 ARG A 124 3.599 -22.195 10.576 1.00 0.00 H new ATOM 0 HH21 ARG A 124 4.063 -18.689 10.240 1.00 0.00 H new ATOM 0 HH22 ARG A 124 4.528 -20.141 11.134 1.00 0.00 H new ATOM 402 N SER A 125 -0.614 -19.974 8.197 1.00 0.00 N ATOM 403 CA SER A 125 -0.943 -19.866 9.607 1.00 0.00 C ATOM 404 C SER A 125 -2.348 -19.286 9.774 1.00 0.00 C ATOM 405 O SER A 125 -2.752 -18.935 10.882 1.00 0.00 O ATOM 406 CB SER A 125 0.080 -19.000 10.347 1.00 0.00 C ATOM 407 OG SER A 125 0.360 -17.791 9.647 1.00 0.00 O ATOM 0 H SER A 125 -0.070 -19.195 7.825 1.00 0.00 H new ATOM 0 HA SER A 125 -0.915 -20.865 10.042 1.00 0.00 H new ATOM 0 HB2 SER A 125 -0.297 -18.764 11.342 1.00 0.00 H new ATOM 0 HB3 SER A 125 1.003 -19.564 10.481 1.00 0.00 H new ATOM 0 HG SER A 125 0.135 -17.902 8.700 1.00 0.00 H new ATOM 413 N HIS A 126 -3.055 -19.202 8.656 1.00 0.00 N ATOM 414 CA HIS A 126 -4.408 -18.670 8.664 1.00 0.00 C ATOM 415 C HIS A 126 -5.381 -19.735 8.155 1.00 0.00 C ATOM 416 O HIS A 126 -6.566 -19.461 7.970 1.00 0.00 O ATOM 417 CB HIS A 126 -4.483 -17.367 7.866 1.00 0.00 C ATOM 418 CG HIS A 126 -3.688 -16.232 8.465 1.00 0.00 C ATOM 419 ND1 HIS A 126 -3.487 -16.096 9.828 1.00 0.00 N ATOM 420 CD2 HIS A 126 -3.044 -15.186 7.873 1.00 0.00 C ATOM 421 CE1 HIS A 126 -2.754 -15.011 10.035 1.00 0.00 C ATOM 422 NE2 HIS A 126 -2.482 -14.448 8.824 1.00 0.00 N ATOM 0 H HIS A 126 -2.717 -19.493 7.739 1.00 0.00 H new ATOM 0 HA HIS A 126 -4.699 -18.420 9.684 1.00 0.00 H new ATOM 0 HB2 HIS A 126 -4.125 -17.552 6.853 1.00 0.00 H new ATOM 0 HB3 HIS A 126 -5.526 -17.063 7.785 1.00 0.00 H new ATOM 0 HD1 HIS A 126 -3.842 -16.723 10.550 1.00 0.00 H new ATOM 0 HD2 HIS A 126 -2.999 -14.991 6.812 1.00 0.00 H new ATOM 0 HE1 HIS A 126 -2.429 -14.638 10.995 1.00 0.00 H new ATOM 430 N THR A 127 -4.845 -20.928 7.943 1.00 0.00 N ATOM 431 CA THR A 127 -5.651 -22.036 7.458 1.00 0.00 C ATOM 432 C THR A 127 -4.761 -23.228 7.103 1.00 0.00 C ATOM 433 O THR A 127 -3.682 -23.056 6.538 1.00 0.00 O ATOM 434 CB THR A 127 -6.489 -21.531 6.281 1.00 0.00 C ATOM 435 OG1 THR A 127 -6.677 -22.687 5.469 1.00 0.00 O ATOM 436 CG2 THR A 127 -5.714 -20.566 5.382 1.00 0.00 C ATOM 0 H THR A 127 -3.862 -21.152 8.098 1.00 0.00 H new ATOM 0 HA THR A 127 -6.331 -22.397 8.229 1.00 0.00 H new ATOM 0 HB THR A 127 -7.384 -21.036 6.658 1.00 0.00 H new ATOM 0 HG1 THR A 127 -7.212 -22.451 4.683 1.00 0.00 H new ATOM 0 HG21 THR A 127 -6.354 -20.238 4.563 1.00 0.00 H new ATOM 0 HG22 THR A 127 -5.398 -19.701 5.964 1.00 0.00 H new ATOM 0 HG23 THR A 127 -4.837 -21.071 4.977 1.00 0.00 H new ATOM 444 N ASN A 128 -5.246 -24.411 7.450 1.00 0.00 N ATOM 445 CA ASN A 128 -4.508 -25.632 7.176 1.00 0.00 C ATOM 446 C ASN A 128 -5.134 -26.343 5.974 1.00 0.00 C ATOM 447 O ASN A 128 -5.298 -27.562 5.986 1.00 0.00 O ATOM 448 CB ASN A 128 -4.559 -26.588 8.370 1.00 0.00 C ATOM 449 CG ASN A 128 -6.004 -26.898 8.761 1.00 0.00 C ATOM 450 OD1 ASN A 128 -6.902 -26.084 8.619 1.00 0.00 O ATOM 451 ND2 ASN A 128 -6.180 -28.118 9.261 1.00 0.00 N ATOM 0 H ASN A 128 -6.141 -24.550 7.919 1.00 0.00 H new ATOM 0 HA ASN A 128 -3.471 -25.361 6.976 1.00 0.00 H new ATOM 0 HB2 ASN A 128 -4.039 -27.513 8.122 1.00 0.00 H new ATOM 0 HB3 ASN A 128 -4.036 -26.145 9.218 1.00 0.00 H new ATOM 0 HD21 ASN A 128 -7.110 -28.421 9.552 1.00 0.00 H new ATOM 0 HD22 ASN A 128 -5.385 -28.751 9.353 1.00 0.00 H new ATOM 458 N GLU A 129 -5.468 -25.550 4.967 1.00 0.00 N ATOM 459 CA GLU A 129 -6.073 -26.088 3.759 1.00 0.00 C ATOM 460 C GLU A 129 -5.467 -27.452 3.425 1.00 0.00 C ATOM 461 O GLU A 129 -4.246 -27.598 3.377 1.00 0.00 O ATOM 462 CB GLU A 129 -5.917 -25.116 2.588 1.00 0.00 C ATOM 463 CG GLU A 129 -7.258 -24.476 2.225 1.00 0.00 C ATOM 464 CD GLU A 129 -8.156 -25.468 1.482 1.00 0.00 C ATOM 465 OE1 GLU A 129 -7.635 -26.117 0.549 1.00 0.00 O ATOM 466 OE2 GLU A 129 -9.343 -25.556 1.865 1.00 0.00 O ATOM 0 H GLU A 129 -5.332 -24.539 4.962 1.00 0.00 H new ATOM 0 HA GLU A 129 -7.140 -26.220 3.938 1.00 0.00 H new ATOM 0 HB2 GLU A 129 -5.198 -24.339 2.849 1.00 0.00 H new ATOM 0 HB3 GLU A 129 -5.516 -25.644 1.723 1.00 0.00 H new ATOM 0 HG2 GLU A 129 -7.759 -24.134 3.131 1.00 0.00 H new ATOM 0 HG3 GLU A 129 -7.089 -23.597 1.603 1.00 0.00 H new ATOM 473 N LYS A 130 -6.347 -28.417 3.201 1.00 0.00 N ATOM 474 CA LYS A 130 -5.914 -29.764 2.872 1.00 0.00 C ATOM 475 C LYS A 130 -6.977 -30.438 2.003 1.00 0.00 C ATOM 476 O LYS A 130 -8.151 -30.477 2.370 1.00 0.00 O ATOM 477 CB LYS A 130 -5.574 -30.543 4.144 1.00 0.00 C ATOM 478 CG LYS A 130 -6.647 -30.339 5.216 1.00 0.00 C ATOM 479 CD LYS A 130 -6.730 -31.550 6.147 1.00 0.00 C ATOM 480 CE LYS A 130 -7.216 -32.789 5.393 1.00 0.00 C ATOM 481 NZ LYS A 130 -8.340 -32.441 4.494 1.00 0.00 N ATOM 0 H LYS A 130 -7.359 -28.292 3.241 1.00 0.00 H new ATOM 0 HA LYS A 130 -4.994 -29.737 2.288 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -5.484 -31.604 3.912 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -4.607 -30.217 4.526 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -6.421 -29.445 5.796 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -7.614 -30.174 4.741 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -5.750 -31.746 6.583 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -7.408 -31.333 6.972 1.00 0.00 H new ATOM 0 HE2 LYS A 130 -6.397 -33.214 4.813 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -7.533 -33.553 6.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 -8.778 -33.312 4.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 -9.048 -31.890 5.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 -7.985 -31.876 3.696 1.00 0.00 H new TER 495 LYS A 130 HETATM 496 ZN ZN A 1 -1.428 -12.797 8.525 1.00 0.00 ZN