USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 191 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 9 LYS NZ :NH3+ -155:sc= -0.0933 (180deg=-0.576) USER MOD Single : A 12 SER OG : rot 40:sc= 0.302 USER MOD Single : A 17 LYS NZ :NH3+ 177:sc= -2.61! (180deg=-2.66) USER MOD Single : A 20 HIS : no HD1:sc= -0.431 K(o=-0.43,f=-1.1) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.451 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -123:sc= 0.37 (180deg=-0.77) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 9 -10.140 -7.895 -0.812 1.00 0.00 N ATOM 2 CA LYS A 9 -10.351 -8.658 -2.075 1.00 0.00 C ATOM 3 C LYS A 9 -10.370 -7.688 -3.253 1.00 0.00 C ATOM 4 O LYS A 9 -9.613 -7.846 -4.211 1.00 0.00 O ATOM 5 CB LYS A 9 -11.680 -9.412 -1.996 1.00 0.00 C ATOM 6 CG LYS A 9 -11.821 -10.333 -3.210 1.00 0.00 C ATOM 7 CD LYS A 9 -12.970 -11.316 -2.974 1.00 0.00 C ATOM 8 CE LYS A 9 -13.283 -12.059 -4.275 1.00 0.00 C ATOM 9 NZ LYS A 9 -13.859 -11.106 -5.265 1.00 0.00 N ATOM 0 HA LYS A 9 -9.542 -9.375 -2.214 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.724 -9.996 -1.077 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -12.509 -8.705 -1.965 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -12.011 -9.744 -4.107 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.891 -10.877 -3.377 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -12.700 -12.027 -2.193 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -13.854 -10.782 -2.626 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -12.376 -12.512 -4.675 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -13.986 -12.870 -4.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -14.445 -11.627 -5.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -14.445 -10.404 -4.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -13.089 -10.621 -5.769 1.00 0.00 H new ATOM 23 N ILE A 10 -11.243 -6.684 -3.174 1.00 0.00 N ATOM 24 CA ILE A 10 -11.364 -5.688 -4.234 1.00 0.00 C ATOM 25 C ILE A 10 -11.614 -4.304 -3.637 1.00 0.00 C ATOM 26 O ILE A 10 -12.634 -4.067 -2.991 1.00 0.00 O ATOM 27 CB ILE A 10 -12.510 -6.079 -5.175 1.00 0.00 C ATOM 28 CG1 ILE A 10 -12.406 -5.269 -6.472 1.00 0.00 C ATOM 29 CG2 ILE A 10 -13.870 -5.819 -4.507 1.00 0.00 C ATOM 30 CD1 ILE A 10 -13.564 -5.641 -7.401 1.00 0.00 C ATOM 0 H ILE A 10 -11.876 -6.540 -2.387 1.00 0.00 H new ATOM 0 HA ILE A 10 -10.433 -5.653 -4.800 1.00 0.00 H new ATOM 0 HB ILE A 10 -12.432 -7.143 -5.400 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -12.432 -4.202 -6.250 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -11.454 -5.469 -6.963 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -14.671 -6.102 -5.190 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -13.946 -6.409 -3.594 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -13.959 -4.760 -4.263 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -13.490 -5.065 -8.323 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -13.517 -6.705 -7.633 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -14.511 -5.418 -6.909 1.00 0.00 H new ATOM 42 N VAL A 11 -10.664 -3.394 -3.852 1.00 0.00 N ATOM 43 CA VAL A 11 -10.772 -2.028 -3.330 1.00 0.00 C ATOM 44 C VAL A 11 -10.979 -1.036 -4.459 1.00 0.00 C ATOM 45 O VAL A 11 -10.344 -1.126 -5.510 1.00 0.00 O ATOM 46 CB VAL A 11 -9.506 -1.662 -2.557 1.00 0.00 C ATOM 47 CG1 VAL A 11 -8.286 -1.806 -3.468 1.00 0.00 C ATOM 48 CG2 VAL A 11 -9.608 -0.214 -2.069 1.00 0.00 C ATOM 0 H VAL A 11 -9.812 -3.576 -4.383 1.00 0.00 H new ATOM 0 HA VAL A 11 -11.633 -1.985 -2.662 1.00 0.00 H new ATOM 0 HB VAL A 11 -9.400 -2.330 -1.702 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -7.385 -1.544 -2.913 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -8.211 -2.836 -3.816 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -8.391 -1.140 -4.325 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -8.705 0.048 -1.517 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -9.716 0.452 -2.925 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -10.475 -0.110 -1.417 1.00 0.00 H new ATOM 58 N SER A 12 -11.874 -0.082 -4.227 1.00 0.00 N ATOM 59 CA SER A 12 -12.165 0.935 -5.226 1.00 0.00 C ATOM 60 C SER A 12 -11.172 2.080 -5.125 1.00 0.00 C ATOM 61 O SER A 12 -11.070 2.751 -4.097 1.00 0.00 O ATOM 62 CB SER A 12 -13.576 1.477 -5.045 1.00 0.00 C ATOM 63 OG SER A 12 -13.763 1.869 -3.693 1.00 0.00 O ATOM 0 H SER A 12 -12.406 0.007 -3.362 1.00 0.00 H new ATOM 0 HA SER A 12 -12.083 0.472 -6.209 1.00 0.00 H new ATOM 0 HB2 SER A 12 -13.738 2.328 -5.707 1.00 0.00 H new ATOM 0 HB3 SER A 12 -14.307 0.716 -5.319 1.00 0.00 H new ATOM 0 HG SER A 12 -12.950 2.306 -3.364 1.00 0.00 H new ATOM 69 N CYS A 13 -10.456 2.292 -6.208 1.00 0.00 N ATOM 70 CA CYS A 13 -9.465 3.361 -6.274 1.00 0.00 C ATOM 71 C CYS A 13 -10.131 4.709 -5.998 1.00 0.00 C ATOM 72 O CYS A 13 -11.200 4.764 -5.391 1.00 0.00 O ATOM 73 CB CYS A 13 -8.810 3.366 -7.659 1.00 0.00 C ATOM 74 SG CYS A 13 -7.221 4.231 -7.593 1.00 0.00 S ATOM 0 H CYS A 13 -10.537 1.739 -7.062 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.699 3.191 -5.518 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.662 2.343 -8.003 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.468 3.852 -8.379 1.00 0.00 H new ATOM 79 N ARG A 14 -9.500 5.795 -6.445 1.00 0.00 N ATOM 80 CA ARG A 14 -10.056 7.136 -6.233 1.00 0.00 C ATOM 81 C ARG A 14 -9.756 8.039 -7.430 1.00 0.00 C ATOM 82 O ARG A 14 -10.001 9.245 -7.386 1.00 0.00 O ATOM 83 CB ARG A 14 -9.463 7.747 -4.947 1.00 0.00 C ATOM 84 CG ARG A 14 -10.465 8.728 -4.301 1.00 0.00 C ATOM 85 CD ARG A 14 -11.447 7.969 -3.399 1.00 0.00 C ATOM 86 NE ARG A 14 -10.721 7.215 -2.383 1.00 0.00 N ATOM 87 CZ ARG A 14 -11.352 6.684 -1.340 1.00 0.00 C ATOM 88 NH1 ARG A 14 -12.642 6.835 -1.210 1.00 0.00 N ATOM 89 NH2 ARG A 14 -10.681 6.011 -0.445 1.00 0.00 N ATOM 0 H ARG A 14 -8.614 5.777 -6.950 1.00 0.00 H new ATOM 0 HA ARG A 14 -11.138 7.054 -6.128 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -9.216 6.954 -4.241 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -8.534 8.268 -5.180 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -9.928 9.475 -3.717 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -11.012 9.263 -5.077 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -12.130 8.671 -2.922 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -12.054 7.292 -4.000 1.00 0.00 H new ATOM 0 HE ARG A 14 -9.712 7.093 -2.474 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -13.167 7.361 -1.909 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -13.125 6.427 -0.410 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -9.673 5.893 -0.546 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -11.165 5.604 0.355 1.00 0.00 H new ATOM 103 N ILE A 15 -9.226 7.446 -8.498 1.00 0.00 N ATOM 104 CA ILE A 15 -8.894 8.194 -9.714 1.00 0.00 C ATOM 105 C ILE A 15 -9.481 7.494 -10.932 1.00 0.00 C ATOM 106 O ILE A 15 -9.909 8.137 -11.890 1.00 0.00 O ATOM 107 CB ILE A 15 -7.375 8.285 -9.870 1.00 0.00 C ATOM 108 CG1 ILE A 15 -6.763 8.933 -8.622 1.00 0.00 C ATOM 109 CG2 ILE A 15 -7.038 9.131 -11.100 1.00 0.00 C ATOM 110 CD1 ILE A 15 -5.259 8.656 -8.592 1.00 0.00 C ATOM 0 H ILE A 15 -9.016 6.449 -8.548 1.00 0.00 H new ATOM 0 HA ILE A 15 -9.314 9.197 -9.634 1.00 0.00 H new ATOM 0 HB ILE A 15 -6.966 7.282 -9.993 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -6.946 10.007 -8.630 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -7.235 8.536 -7.724 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.956 9.196 -11.211 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -7.467 8.668 -11.989 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -7.451 10.132 -10.977 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.822 9.116 -7.706 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.088 7.580 -8.564 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.794 9.075 -9.485 1.00 0.00 H new ATOM 122 N CYS A 16 -9.495 6.164 -10.881 1.00 0.00 N ATOM 123 CA CYS A 16 -10.027 5.349 -11.971 1.00 0.00 C ATOM 124 C CYS A 16 -11.015 4.330 -11.419 1.00 0.00 C ATOM 125 O CYS A 16 -11.713 3.651 -12.173 1.00 0.00 O ATOM 126 CB CYS A 16 -8.880 4.621 -12.670 1.00 0.00 C ATOM 127 SG CYS A 16 -8.234 3.335 -11.575 1.00 0.00 S ATOM 0 H CYS A 16 -9.141 5.625 -10.091 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.538 5.994 -12.685 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.229 4.179 -13.603 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.090 5.326 -12.928 1.00 0.00 H new ATOM 132 N LYS A 17 -11.067 4.233 -10.094 1.00 0.00 N ATOM 133 CA LYS A 17 -11.969 3.300 -9.437 1.00 0.00 C ATOM 134 C LYS A 17 -11.714 1.876 -9.921 1.00 0.00 C ATOM 135 O LYS A 17 -12.649 1.106 -10.134 1.00 0.00 O ATOM 136 CB LYS A 17 -13.421 3.690 -9.721 1.00 0.00 C ATOM 137 CG LYS A 17 -13.687 5.143 -9.272 1.00 0.00 C ATOM 138 CD LYS A 17 -14.050 5.190 -7.769 1.00 0.00 C ATOM 139 CE LYS A 17 -15.569 5.065 -7.582 1.00 0.00 C ATOM 140 NZ LYS A 17 -16.122 4.103 -8.577 1.00 0.00 N ATOM 0 H LYS A 17 -10.496 4.789 -9.458 1.00 0.00 H new ATOM 0 HA LYS A 17 -11.787 3.342 -8.363 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -13.630 3.588 -10.786 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -14.095 3.012 -9.198 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -12.804 5.754 -9.458 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -14.499 5.569 -9.861 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -13.544 4.382 -7.241 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -13.699 6.125 -7.332 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -15.794 4.726 -6.571 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -16.041 6.040 -7.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -17.142 3.983 -8.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -15.966 4.469 -9.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -15.645 3.185 -8.475 1.00 0.00 H new ATOM 154 N GLY A 18 -10.439 1.534 -10.089 1.00 0.00 N ATOM 155 CA GLY A 18 -10.065 0.198 -10.545 1.00 0.00 C ATOM 156 C GLY A 18 -9.966 -0.768 -9.369 1.00 0.00 C ATOM 157 O GLY A 18 -10.846 -0.807 -8.509 1.00 0.00 O ATOM 0 H GLY A 18 -9.652 2.159 -9.917 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -10.803 -0.167 -11.260 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.109 0.241 -11.067 1.00 0.00 H new ATOM 161 N ASP A 19 -8.886 -1.547 -9.338 1.00 0.00 N ATOM 162 CA ASP A 19 -8.665 -2.521 -8.264 1.00 0.00 C ATOM 163 C ASP A 19 -7.360 -2.223 -7.532 1.00 0.00 C ATOM 164 O ASP A 19 -6.435 -3.034 -7.539 1.00 0.00 O ATOM 165 CB ASP A 19 -8.608 -3.933 -8.850 1.00 0.00 C ATOM 166 CG ASP A 19 -7.400 -4.066 -9.771 1.00 0.00 C ATOM 167 OD1 ASP A 19 -6.952 -3.052 -10.279 1.00 0.00 O ATOM 168 OD2 ASP A 19 -6.942 -5.182 -9.956 1.00 0.00 O ATOM 0 H ASP A 19 -8.149 -1.525 -10.043 1.00 0.00 H new ATOM 0 HA ASP A 19 -9.491 -2.450 -7.556 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -8.546 -4.667 -8.047 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -9.523 -4.143 -9.404 1.00 0.00 H new ATOM 173 N HIS A 20 -7.296 -1.055 -6.898 1.00 0.00 N ATOM 174 CA HIS A 20 -6.106 -0.659 -6.161 1.00 0.00 C ATOM 175 C HIS A 20 -6.296 0.730 -5.562 1.00 0.00 C ATOM 176 O HIS A 20 -6.977 1.580 -6.135 1.00 0.00 O ATOM 177 CB HIS A 20 -4.880 -0.664 -7.085 1.00 0.00 C ATOM 178 CG HIS A 20 -5.239 -0.078 -8.423 1.00 0.00 C ATOM 179 ND1 HIS A 20 -5.160 -0.813 -9.595 1.00 0.00 N ATOM 180 CD2 HIS A 20 -5.664 1.175 -8.796 1.00 0.00 C ATOM 181 CE1 HIS A 20 -5.526 -0.005 -10.607 1.00 0.00 C ATOM 182 NE2 HIS A 20 -5.843 1.218 -10.174 1.00 0.00 N ATOM 0 H HIS A 20 -8.052 -0.371 -6.881 1.00 0.00 H new ATOM 0 HA HIS A 20 -5.944 -1.375 -5.355 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -4.072 -0.089 -6.633 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -4.515 -1.683 -7.212 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -5.833 2.001 -8.121 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -5.559 -0.309 -11.643 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -6.150 2.013 -10.734 1.00 0.00 H new ATOM 189 N TRP A 21 -5.690 0.949 -4.404 1.00 0.00 N ATOM 190 CA TRP A 21 -5.792 2.238 -3.731 1.00 0.00 C ATOM 191 C TRP A 21 -5.228 3.341 -4.622 1.00 0.00 C ATOM 192 O TRP A 21 -4.986 3.128 -5.810 1.00 0.00 O ATOM 193 CB TRP A 21 -5.020 2.203 -2.411 1.00 0.00 C ATOM 194 CG TRP A 21 -5.736 1.327 -1.434 1.00 0.00 C ATOM 195 CD1 TRP A 21 -5.840 -0.019 -1.528 1.00 0.00 C ATOM 196 CD2 TRP A 21 -6.446 1.708 -0.219 1.00 0.00 C ATOM 197 NE1 TRP A 21 -6.569 -0.488 -0.449 1.00 0.00 N ATOM 198 CE2 TRP A 21 -6.965 0.539 0.385 1.00 0.00 C ATOM 199 CE3 TRP A 21 -6.687 2.944 0.409 1.00 0.00 C ATOM 200 CZ2 TRP A 21 -7.697 0.593 1.572 1.00 0.00 C ATOM 201 CZ3 TRP A 21 -7.424 3.002 1.604 1.00 0.00 C ATOM 202 CH2 TRP A 21 -7.928 1.828 2.184 1.00 0.00 C ATOM 0 H TRP A 21 -5.125 0.256 -3.912 1.00 0.00 H new ATOM 0 HA TRP A 21 -6.843 2.443 -3.528 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -4.010 1.828 -2.579 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -4.923 3.211 -2.008 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -5.422 -0.628 -2.316 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -6.787 -1.472 -0.289 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -6.303 3.853 -0.030 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -8.082 -0.314 2.015 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -7.603 3.955 2.079 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -8.494 1.879 3.102 1.00 0.00 H new ATOM 213 N THR A 22 -5.015 4.518 -4.041 1.00 0.00 N ATOM 214 CA THR A 22 -4.475 5.645 -4.796 1.00 0.00 C ATOM 215 C THR A 22 -2.954 5.551 -4.877 1.00 0.00 C ATOM 216 O THR A 22 -2.376 5.594 -5.962 1.00 0.00 O ATOM 217 CB THR A 22 -4.872 6.962 -4.126 1.00 0.00 C ATOM 218 OG1 THR A 22 -4.254 7.047 -2.848 1.00 0.00 O ATOM 219 CG2 THR A 22 -6.391 7.019 -3.964 1.00 0.00 C ATOM 0 H THR A 22 -5.206 4.716 -3.059 1.00 0.00 H new ATOM 0 HA THR A 22 -4.886 5.614 -5.805 1.00 0.00 H new ATOM 0 HB THR A 22 -4.544 7.797 -4.746 1.00 0.00 H new ATOM 0 HG1 THR A 22 -4.506 7.891 -2.418 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.671 7.958 -3.487 1.00 0.00 H new ATOM 0 HG22 THR A 22 -6.864 6.955 -4.944 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.723 6.185 -3.346 1.00 0.00 H new ATOM 227 N THR A 23 -2.312 5.420 -3.718 1.00 0.00 N ATOM 228 CA THR A 23 -0.857 5.319 -3.669 1.00 0.00 C ATOM 229 C THR A 23 -0.353 4.319 -4.704 1.00 0.00 C ATOM 230 O THR A 23 0.824 4.322 -5.065 1.00 0.00 O ATOM 231 CB THR A 23 -0.410 4.880 -2.272 1.00 0.00 C ATOM 232 OG1 THR A 23 -1.048 3.655 -1.937 1.00 0.00 O ATOM 233 CG2 THR A 23 -0.794 5.953 -1.252 1.00 0.00 C ATOM 0 H THR A 23 -2.772 5.382 -2.809 1.00 0.00 H new ATOM 0 HA THR A 23 -0.437 6.299 -3.894 1.00 0.00 H new ATOM 0 HB THR A 23 0.671 4.742 -2.261 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.762 3.371 -1.044 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.476 5.640 -0.258 1.00 0.00 H new ATOM 0 HG22 THR A 23 -0.305 6.892 -1.511 1.00 0.00 H new ATOM 0 HG23 THR A 23 -1.875 6.092 -1.260 1.00 0.00 H new ATOM 241 N ARG A 24 -1.257 3.461 -5.180 1.00 0.00 N ATOM 242 CA ARG A 24 -0.911 2.448 -6.181 1.00 0.00 C ATOM 243 C ARG A 24 -1.834 2.574 -7.392 1.00 0.00 C ATOM 244 O ARG A 24 -2.470 1.606 -7.810 1.00 0.00 O ATOM 245 CB ARG A 24 -1.033 1.047 -5.563 1.00 0.00 C ATOM 246 CG ARG A 24 -2.215 1.020 -4.593 1.00 0.00 C ATOM 247 CD ARG A 24 -2.443 -0.412 -4.103 1.00 0.00 C ATOM 248 NE ARG A 24 -2.574 -1.320 -5.236 1.00 0.00 N ATOM 249 CZ ARG A 24 -2.737 -2.627 -5.054 1.00 0.00 C ATOM 250 NH1 ARG A 24 -2.779 -3.116 -3.845 1.00 0.00 N ATOM 251 NH2 ARG A 24 -2.857 -3.420 -6.084 1.00 0.00 N ATOM 0 H ARG A 24 -2.235 3.447 -4.889 1.00 0.00 H new ATOM 0 HA ARG A 24 0.117 2.603 -6.508 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -1.175 0.303 -6.347 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.113 0.787 -5.040 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.019 1.678 -3.746 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -3.112 1.394 -5.086 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -1.611 -0.725 -3.472 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.342 -0.454 -3.488 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.540 -0.946 -6.184 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.687 -2.496 -3.041 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -2.904 -4.118 -3.704 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -2.826 -3.037 -7.029 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -2.982 -4.423 -5.944 1.00 0.00 H new ATOM 265 N CYS A 25 -1.899 3.784 -7.951 1.00 0.00 N ATOM 266 CA CYS A 25 -2.740 4.054 -9.119 1.00 0.00 C ATOM 267 C CYS A 25 -1.896 4.613 -10.259 1.00 0.00 C ATOM 268 O CYS A 25 -1.877 5.822 -10.489 1.00 0.00 O ATOM 269 CB CYS A 25 -3.822 5.072 -8.753 1.00 0.00 C ATOM 270 SG CYS A 25 -4.938 5.296 -10.160 1.00 0.00 S ATOM 0 H CYS A 25 -1.379 4.594 -7.613 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.203 3.120 -9.437 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.381 4.728 -7.883 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.365 6.024 -8.482 1.00 0.00 H new ATOM 275 N PRO A 26 -1.194 3.767 -10.969 1.00 0.00 N ATOM 276 CA PRO A 26 -0.326 4.198 -12.103 1.00 0.00 C ATOM 277 C PRO A 26 -1.023 5.210 -13.012 1.00 0.00 C ATOM 278 O PRO A 26 -0.388 5.837 -13.860 1.00 0.00 O ATOM 279 CB PRO A 26 -0.032 2.886 -12.840 1.00 0.00 C ATOM 280 CG PRO A 26 -0.081 1.839 -11.774 1.00 0.00 C ATOM 281 CD PRO A 26 -1.150 2.304 -10.777 1.00 0.00 C ATOM 0 HA PRO A 26 0.575 4.712 -11.767 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -0.770 2.694 -13.619 1.00 0.00 H new ATOM 0 HB3 PRO A 26 0.944 2.913 -13.325 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.335 0.866 -12.194 1.00 0.00 H new ATOM 0 HG3 PRO A 26 0.888 1.732 -11.286 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -2.117 1.844 -10.982 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -0.884 2.042 -9.753 1.00 0.00 H new ATOM 289 N TYR A 27 -2.332 5.366 -12.823 1.00 0.00 N ATOM 290 CA TYR A 27 -3.110 6.309 -13.626 1.00 0.00 C ATOM 291 C TYR A 27 -3.139 7.681 -12.961 1.00 0.00 C ATOM 292 O TYR A 27 -4.015 8.500 -13.240 1.00 0.00 O ATOM 293 CB TYR A 27 -4.541 5.793 -13.792 1.00 0.00 C ATOM 294 CG TYR A 27 -4.509 4.385 -14.344 1.00 0.00 C ATOM 295 CD1 TYR A 27 -3.986 4.149 -15.621 1.00 0.00 C ATOM 296 CD2 TYR A 27 -5.000 3.315 -13.581 1.00 0.00 C ATOM 297 CE1 TYR A 27 -3.954 2.848 -16.137 1.00 0.00 C ATOM 298 CE2 TYR A 27 -4.968 2.014 -14.098 1.00 0.00 C ATOM 299 CZ TYR A 27 -4.444 1.781 -15.375 1.00 0.00 C ATOM 300 OH TYR A 27 -4.413 0.498 -15.883 1.00 0.00 O ATOM 0 H TYR A 27 -2.874 4.856 -12.126 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.639 6.401 -14.605 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.058 5.807 -12.832 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -5.099 6.446 -14.464 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -3.607 4.972 -16.209 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.403 3.495 -12.595 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.551 2.668 -17.123 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -5.348 1.190 -13.512 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.790 -0.123 -15.226 1.00 0.00 H new ATOM 310 N LYS A 28 -2.175 7.923 -12.078 1.00 0.00 N ATOM 311 CA LYS A 28 -2.092 9.194 -11.373 1.00 0.00 C ATOM 312 C LYS A 28 -1.474 10.268 -12.265 1.00 0.00 C ATOM 313 O LYS A 28 -1.052 11.320 -11.786 1.00 0.00 O ATOM 314 CB LYS A 28 -1.271 9.022 -10.086 1.00 0.00 C ATOM 315 CG LYS A 28 0.237 8.959 -10.393 1.00 0.00 C ATOM 316 CD LYS A 28 0.529 7.898 -11.457 1.00 0.00 C ATOM 317 CE LYS A 28 2.041 7.684 -11.557 1.00 0.00 C ATOM 318 NZ LYS A 28 2.335 6.735 -12.669 1.00 0.00 N ATOM 0 H LYS A 28 -1.443 7.256 -11.835 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.100 9.516 -11.109 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.473 9.852 -9.409 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.579 8.111 -9.574 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.584 9.933 -10.739 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.789 8.729 -9.482 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.034 6.962 -11.199 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.130 8.214 -12.421 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.543 8.635 -11.734 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.427 7.290 -10.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.871 5.924 -12.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 1.442 6.400 -13.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.897 7.218 -13.398 1.00 0.00 H new ATOM 332 N ASP A 29 -1.422 9.990 -13.559 1.00 0.00 N ATOM 333 CA ASP A 29 -0.855 10.917 -14.510 1.00 0.00 C ATOM 334 C ASP A 29 -1.764 12.127 -14.689 1.00 0.00 C ATOM 335 O ASP A 29 -1.458 13.050 -15.445 1.00 0.00 O ATOM 336 CB ASP A 29 -0.661 10.182 -15.834 1.00 0.00 C ATOM 337 CG ASP A 29 -1.981 10.065 -16.597 1.00 0.00 C ATOM 338 OD1 ASP A 29 -2.700 9.111 -16.353 1.00 0.00 O ATOM 339 OD2 ASP A 29 -2.249 10.931 -17.412 1.00 0.00 O ATOM 0 H ASP A 29 -1.769 9.124 -13.970 1.00 0.00 H new ATOM 0 HA ASP A 29 0.105 11.284 -14.147 1.00 0.00 H new ATOM 0 HB2 ASP A 29 0.070 10.713 -16.444 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -0.257 9.187 -15.646 1.00 0.00 H new ATOM 344 N THR A 30 -2.880 12.102 -13.982 1.00 0.00 N ATOM 345 CA THR A 30 -3.857 13.189 -14.046 1.00 0.00 C ATOM 346 C THR A 30 -3.565 14.240 -12.979 1.00 0.00 C ATOM 347 O THR A 30 -3.885 15.416 -13.150 1.00 0.00 O ATOM 348 CB THR A 30 -5.272 12.631 -13.850 1.00 0.00 C ATOM 349 OG1 THR A 30 -6.220 13.652 -14.120 1.00 0.00 O ATOM 350 CG2 THR A 30 -5.445 12.141 -12.409 1.00 0.00 C ATOM 0 H THR A 30 -3.138 11.341 -13.354 1.00 0.00 H new ATOM 0 HA THR A 30 -3.786 13.660 -15.027 1.00 0.00 H new ATOM 0 HB THR A 30 -5.427 11.795 -14.532 1.00 0.00 H new ATOM 0 HG1 THR A 30 -7.126 13.298 -13.997 1.00 0.00 H new ATOM 0 HG21 THR A 30 -6.452 11.746 -12.277 1.00 0.00 H new ATOM 0 HG22 THR A 30 -4.718 11.356 -12.202 1.00 0.00 H new ATOM 0 HG23 THR A 30 -5.288 12.972 -11.721 1.00 0.00 H new ATOM 358 N LEU A 31 -2.952 13.811 -11.878 1.00 0.00 N ATOM 359 CA LEU A 31 -2.619 14.731 -10.794 1.00 0.00 C ATOM 360 C LEU A 31 -1.971 15.996 -11.357 1.00 0.00 C ATOM 361 O LEU A 31 -2.582 17.064 -11.371 1.00 0.00 O ATOM 362 CB LEU A 31 -1.660 14.049 -9.800 1.00 0.00 C ATOM 363 CG LEU A 31 -2.454 13.214 -8.786 1.00 0.00 C ATOM 364 CD1 LEU A 31 -3.384 12.251 -9.526 1.00 0.00 C ATOM 365 CD2 LEU A 31 -1.481 12.415 -7.915 1.00 0.00 C ATOM 0 H LEU A 31 -2.678 12.842 -11.714 1.00 0.00 H new ATOM 0 HA LEU A 31 -3.536 15.006 -10.273 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -0.960 13.411 -10.339 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.069 14.802 -9.279 1.00 0.00 H new ATOM 0 HG LEU A 31 -3.049 13.877 -8.158 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.946 11.660 -8.803 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -4.077 12.819 -10.147 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.793 11.587 -10.156 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -2.042 11.821 -7.194 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.887 11.754 -8.546 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.820 13.101 -7.385 1.00 0.00 H new ATOM 377 N GLY A 32 -0.733 15.864 -11.821 1.00 0.00 N ATOM 378 CA GLY A 32 -0.013 17.000 -12.384 1.00 0.00 C ATOM 379 C GLY A 32 -0.814 17.649 -13.509 1.00 0.00 C ATOM 380 O GLY A 32 -0.900 17.050 -14.567 1.00 0.00 O ATOM 0 H GLY A 32 -0.210 14.988 -11.819 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.185 17.734 -11.603 1.00 0.00 H new ATOM 0 HA3 GLY A 32 0.954 16.671 -12.764 1.00 0.00 H new TER 384 GLY A 32 HETATM 385 ZN ZN A 300 -6.463 3.496 -9.944 1.00 0.00 ZN