USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 166 hydrogens (2 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 Set 1.1: A 1 PHE N :NH3+ 141:sc= 0.00562 (180deg=0) USER MOD Set 1.2: A 2 ASN : amide:sc= -1.76 K(o=-1.8,f=-4.1) USER MOD Single : A 14 ASN : amide:sc= -0.066 X(o=-0.066,f=-0.034) USER MOD Single : A 15 HIS : no HD1:sc= -2.97 X(o=-3,f=-2.6) USER MOD Single : A 16 LYS NZ :NH3+ 171:sc=-0.00291 (180deg=-0.123) USER MOD Single : A 17 LYS NZ :NH3+ 138:sc= -1.92 (180deg=-4.82!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -9.021 -5.665 18.272 1.00 0.00 N ATOM 2 CA PHE A 1 -7.901 -4.846 17.734 1.00 0.00 C ATOM 3 C PHE A 1 -7.784 -5.108 16.239 1.00 0.00 C ATOM 4 O PHE A 1 -8.252 -4.298 15.465 1.00 0.00 O ATOM 5 CB PHE A 1 -6.588 -5.229 18.474 1.00 0.00 C ATOM 6 CG PHE A 1 -5.393 -4.423 17.929 1.00 0.00 C ATOM 7 CD1 PHE A 1 -5.165 -3.130 18.364 1.00 0.00 C ATOM 8 CD2 PHE A 1 -4.530 -4.979 17.000 1.00 0.00 C ATOM 9 CE1 PHE A 1 -4.095 -2.407 17.880 1.00 0.00 C ATOM 10 CE2 PHE A 1 -3.459 -4.256 16.515 1.00 0.00 C ATOM 11 CZ PHE A 1 -3.243 -2.969 16.956 1.00 0.00 C ATOM 0 H1 PHE A 1 -8.759 -6.040 19.206 1.00 0.00 H new ATOM 0 H2 PHE A 1 -9.872 -5.073 18.362 1.00 0.00 H new ATOM 0 H3 PHE A 1 -9.216 -6.455 17.624 1.00 0.00 H new ATOM 0 HA PHE A 1 -8.086 -3.784 17.893 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -6.700 -5.043 19.542 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -6.397 -6.295 18.355 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -5.830 -2.683 19.088 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -4.696 -5.988 16.652 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -3.925 -1.398 18.226 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -2.791 -4.699 15.791 1.00 0.00 H new ATOM 0 HZ PHE A 1 -2.406 -2.401 16.577 1.00 0.00 H new ATOM 23 N ASN A 2 -7.174 -6.206 15.858 1.00 0.00 N ATOM 24 CA ASN A 2 -7.027 -6.517 14.398 1.00 0.00 C ATOM 25 C ASN A 2 -6.437 -5.281 13.702 1.00 0.00 C ATOM 26 O ASN A 2 -5.562 -4.614 14.220 1.00 0.00 O ATOM 27 CB ASN A 2 -8.439 -6.898 13.850 1.00 0.00 C ATOM 28 CG ASN A 2 -9.018 -8.077 14.643 1.00 0.00 C ATOM 29 OD1 ASN A 2 -9.277 -7.985 15.827 1.00 0.00 O ATOM 30 ND2 ASN A 2 -9.239 -9.203 14.023 1.00 0.00 N ATOM 0 H ASN A 2 -6.773 -6.898 16.491 1.00 0.00 H new ATOM 0 HA ASN A 2 -6.353 -7.354 14.213 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -9.108 -6.040 13.921 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -8.368 -7.161 12.795 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -9.626 -9.998 14.532 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -9.025 -9.289 13.029 1.00 0.00 H new ATOM 37 N TRP A 3 -6.956 -5.031 12.543 1.00 0.00 N ATOM 38 CA TRP A 3 -6.528 -3.873 11.702 1.00 0.00 C ATOM 39 C TRP A 3 -7.388 -2.642 12.034 1.00 0.00 C ATOM 40 O TRP A 3 -7.179 -1.597 11.446 1.00 0.00 O ATOM 41 CB TRP A 3 -6.684 -4.226 10.178 1.00 0.00 C ATOM 42 CG TRP A 3 -7.030 -5.713 10.023 1.00 0.00 C ATOM 43 CD1 TRP A 3 -6.188 -6.716 9.635 1.00 0.00 C ATOM 44 CD2 TRP A 3 -8.252 -6.251 10.288 1.00 0.00 C ATOM 45 NE1 TRP A 3 -6.935 -7.794 9.687 1.00 0.00 N ATOM 46 CE2 TRP A 3 -8.184 -7.623 10.067 1.00 0.00 C ATOM 47 CE3 TRP A 3 -9.440 -5.661 10.723 1.00 0.00 C ATOM 48 CZ2 TRP A 3 -9.306 -8.414 10.284 1.00 0.00 C ATOM 49 CZ3 TRP A 3 -10.561 -6.456 10.939 1.00 0.00 C ATOM 50 CH2 TRP A 3 -10.491 -7.831 10.720 1.00 0.00 C ATOM 0 H TRP A 3 -7.689 -5.601 12.121 1.00 0.00 H new ATOM 0 HA TRP A 3 -5.482 -3.652 11.913 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -7.466 -3.612 9.731 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -5.759 -4.001 9.646 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -5.149 -6.640 9.351 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -6.568 -8.715 9.446 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -9.488 -4.595 10.891 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -9.258 -9.479 10.114 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -11.484 -6.009 11.276 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -11.362 -8.447 10.890 1.00 0.00 H new ATOM 61 N ARG A 4 -8.323 -2.787 12.954 1.00 0.00 N ATOM 62 CA ARG A 4 -9.199 -1.624 13.326 1.00 0.00 C ATOM 63 C ARG A 4 -8.356 -0.401 13.704 1.00 0.00 C ATOM 64 O ARG A 4 -8.738 0.731 13.479 1.00 0.00 O ATOM 65 CB ARG A 4 -10.110 -1.941 14.544 1.00 0.00 C ATOM 66 CG ARG A 4 -11.348 -2.781 14.147 1.00 0.00 C ATOM 67 CD ARG A 4 -10.985 -4.237 13.849 1.00 0.00 C ATOM 68 NE ARG A 4 -12.241 -4.938 13.430 1.00 0.00 N ATOM 69 CZ ARG A 4 -12.510 -6.176 13.769 1.00 0.00 C ATOM 70 NH1 ARG A 4 -11.685 -6.874 14.502 1.00 0.00 N ATOM 71 NH2 ARG A 4 -13.630 -6.690 13.345 1.00 0.00 N ATOM 0 H ARG A 4 -8.514 -3.653 13.458 1.00 0.00 H new ATOM 0 HA ARG A 4 -9.812 -1.422 12.448 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.534 -2.480 15.296 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -10.438 -1.008 15.002 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -12.081 -2.748 14.953 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -11.819 -2.339 13.269 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -10.234 -4.291 13.060 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -10.556 -4.713 14.731 1.00 0.00 H new ATOM 0 HE ARG A 4 -12.915 -4.431 12.857 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -10.811 -6.458 14.823 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -11.915 -7.835 14.754 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -14.262 -6.132 12.770 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -13.875 -7.650 13.588 1.00 0.00 H new ATOM 85 N CYS A 5 -7.223 -0.706 14.277 1.00 0.00 N ATOM 86 CA CYS A 5 -6.259 0.341 14.718 1.00 0.00 C ATOM 87 C CYS A 5 -5.321 0.652 13.549 1.00 0.00 C ATOM 88 O CYS A 5 -5.138 1.798 13.200 1.00 0.00 O ATOM 89 CB CYS A 5 -5.472 -0.198 15.906 1.00 0.00 C ATOM 90 SG CYS A 5 -4.363 0.907 16.819 1.00 0.00 S ATOM 0 H CYS A 5 -6.919 -1.662 14.462 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.775 1.253 15.017 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -6.192 -0.600 16.619 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.875 -1.037 15.548 1.00 0.00 H new ATOM 95 N CYS A 6 -4.766 -0.393 12.988 1.00 0.00 N ATOM 96 CA CYS A 6 -3.813 -0.282 11.830 1.00 0.00 C ATOM 97 C CYS A 6 -4.288 0.574 10.643 1.00 0.00 C ATOM 98 O CYS A 6 -3.467 1.062 9.890 1.00 0.00 O ATOM 99 CB CYS A 6 -3.503 -1.680 11.302 1.00 0.00 C ATOM 100 SG CYS A 6 -2.365 -1.817 9.903 1.00 0.00 S ATOM 0 H CYS A 6 -4.937 -1.351 13.292 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.942 0.229 12.239 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.095 -2.266 12.125 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.445 -2.147 11.015 1.00 0.00 H new ATOM 105 N LEU A 7 -5.580 0.742 10.501 1.00 0.00 N ATOM 106 CA LEU A 7 -6.106 1.564 9.362 1.00 0.00 C ATOM 107 C LEU A 7 -5.955 3.056 9.680 1.00 0.00 C ATOM 108 O LEU A 7 -5.992 3.894 8.800 1.00 0.00 O ATOM 109 CB LEU A 7 -7.596 1.167 9.131 1.00 0.00 C ATOM 110 CG LEU A 7 -8.502 1.400 10.380 1.00 0.00 C ATOM 111 CD1 LEU A 7 -9.023 2.857 10.442 1.00 0.00 C ATOM 112 CD2 LEU A 7 -9.709 0.440 10.318 1.00 0.00 C ATOM 0 H LEU A 7 -6.290 0.349 11.119 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.541 1.374 8.449 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -7.991 1.741 8.293 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.644 0.115 8.848 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.903 1.211 11.271 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -9.650 2.982 11.325 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -8.178 3.543 10.497 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -9.608 3.073 9.548 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -10.345 0.599 11.189 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -10.281 0.633 9.410 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -9.354 -0.591 10.311 1.00 0.00 H new ATOM 124 N ILE A 8 -5.789 3.326 10.950 1.00 0.00 N ATOM 125 CA ILE A 8 -5.617 4.721 11.449 1.00 0.00 C ATOM 126 C ILE A 8 -4.122 5.039 11.218 1.00 0.00 C ATOM 127 O ILE A 8 -3.291 4.189 11.478 1.00 0.00 O ATOM 128 CB ILE A 8 -5.952 4.784 12.965 1.00 0.00 C ATOM 129 CG1 ILE A 8 -7.386 4.221 13.200 1.00 0.00 C ATOM 130 CG2 ILE A 8 -5.874 6.261 13.427 1.00 0.00 C ATOM 131 CD1 ILE A 8 -7.716 4.147 14.704 1.00 0.00 C ATOM 0 H ILE A 8 -5.765 2.615 11.681 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.272 5.430 10.943 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.242 4.186 13.536 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -8.116 4.855 12.696 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -7.467 3.228 12.758 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.107 6.322 14.490 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.868 6.644 13.253 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.592 6.857 12.863 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -8.723 3.751 14.837 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -7.000 3.493 15.202 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.659 5.145 15.139 1.00 0.00 H new ATOM 143 N PRO A 9 -3.802 6.224 10.747 1.00 0.00 N ATOM 144 CA PRO A 9 -2.405 6.592 10.375 1.00 0.00 C ATOM 145 C PRO A 9 -1.578 6.715 11.655 1.00 0.00 C ATOM 146 O PRO A 9 -0.403 6.408 11.676 1.00 0.00 O ATOM 147 CB PRO A 9 -2.523 7.909 9.622 1.00 0.00 C ATOM 148 CG PRO A 9 -3.864 8.514 10.077 1.00 0.00 C ATOM 149 CD PRO A 9 -4.748 7.357 10.523 1.00 0.00 C ATOM 0 HA PRO A 9 -1.905 5.853 9.749 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.691 8.573 9.857 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.508 7.749 8.544 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.711 9.219 10.894 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.334 9.066 9.263 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.294 7.604 11.434 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.490 7.110 9.764 1.00 0.00 H new ATOM 157 N ALA A 10 -2.253 7.168 12.680 1.00 0.00 N ATOM 158 CA ALA A 10 -1.609 7.354 14.018 1.00 0.00 C ATOM 159 C ALA A 10 -1.218 6.008 14.647 1.00 0.00 C ATOM 160 O ALA A 10 -0.220 5.918 15.336 1.00 0.00 O ATOM 161 CB ALA A 10 -2.593 8.090 14.935 1.00 0.00 C ATOM 0 H ALA A 10 -3.240 7.422 12.647 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.696 7.935 13.891 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.139 8.234 15.915 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.837 9.060 14.502 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.503 7.500 15.040 1.00 0.00 H new ATOM 167 N CYS A 11 -2.017 5.002 14.387 1.00 0.00 N ATOM 168 CA CYS A 11 -1.733 3.644 14.949 1.00 0.00 C ATOM 169 C CYS A 11 -0.614 3.044 14.115 1.00 0.00 C ATOM 170 O CYS A 11 0.336 2.498 14.639 1.00 0.00 O ATOM 171 CB CYS A 11 -2.933 2.724 14.826 1.00 0.00 C ATOM 172 SG CYS A 11 -2.746 1.110 15.627 1.00 0.00 S ATOM 0 H CYS A 11 -2.855 5.063 13.809 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.477 3.743 16.004 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.802 3.226 15.252 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.143 2.566 13.768 1.00 0.00 H new ATOM 177 N ARG A 12 -0.790 3.180 12.824 1.00 0.00 N ATOM 178 CA ARG A 12 0.206 2.660 11.844 1.00 0.00 C ATOM 179 C ARG A 12 1.558 3.304 12.155 1.00 0.00 C ATOM 180 O ARG A 12 2.593 2.691 11.995 1.00 0.00 O ATOM 181 CB ARG A 12 -0.253 3.032 10.423 1.00 0.00 C ATOM 182 CG ARG A 12 0.777 2.531 9.368 1.00 0.00 C ATOM 183 CD ARG A 12 1.352 3.717 8.559 1.00 0.00 C ATOM 184 NE ARG A 12 2.058 4.677 9.467 1.00 0.00 N ATOM 185 CZ ARG A 12 2.834 5.618 8.985 1.00 0.00 C ATOM 186 NH1 ARG A 12 3.017 5.733 7.697 1.00 0.00 N ATOM 187 NH2 ARG A 12 3.416 6.433 9.821 1.00 0.00 N ATOM 0 H ARG A 12 -1.598 3.639 12.403 1.00 0.00 H new ATOM 0 HA ARG A 12 0.294 1.576 11.911 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.230 2.592 10.223 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.368 4.113 10.343 1.00 0.00 H new ATOM 0 HG2 ARG A 12 1.587 1.998 9.867 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.298 1.822 8.693 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.044 3.347 7.802 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.547 4.230 8.032 1.00 0.00 H new ATOM 0 HE ARG A 12 1.933 4.597 10.476 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.555 5.088 7.057 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.622 6.468 7.332 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.263 6.330 10.824 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.024 7.173 9.472 1.00 0.00 H new ATOM 201 N ARG A 13 1.483 4.536 12.599 1.00 0.00 N ATOM 202 CA ARG A 13 2.716 5.302 12.945 1.00 0.00 C ATOM 203 C ARG A 13 3.331 4.757 14.245 1.00 0.00 C ATOM 204 O ARG A 13 4.521 4.868 14.470 1.00 0.00 O ATOM 205 CB ARG A 13 2.331 6.789 13.095 1.00 0.00 C ATOM 206 CG ARG A 13 3.580 7.646 13.397 1.00 0.00 C ATOM 207 CD ARG A 13 3.166 9.121 13.487 1.00 0.00 C ATOM 208 NE ARG A 13 4.386 9.927 13.807 1.00 0.00 N ATOM 209 CZ ARG A 13 4.327 11.226 13.959 1.00 0.00 C ATOM 210 NH1 ARG A 13 3.192 11.861 13.835 1.00 0.00 N ATOM 211 NH2 ARG A 13 5.432 11.859 14.238 1.00 0.00 N ATOM 0 H ARG A 13 0.610 5.046 12.737 1.00 0.00 H new ATOM 0 HA ARG A 13 3.464 5.196 12.159 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.854 7.141 12.180 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.603 6.902 13.898 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.038 7.326 14.333 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.327 7.512 12.614 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.728 9.452 12.545 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.407 9.257 14.257 1.00 0.00 H new ATOM 0 HE ARG A 13 5.284 9.453 13.909 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.340 11.344 13.618 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.158 12.873 13.956 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.306 11.342 14.331 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.422 12.871 14.363 1.00 0.00 H new ATOM 225 N ASN A 14 2.485 4.185 15.061 1.00 0.00 N ATOM 226 CA ASN A 14 2.934 3.606 16.363 1.00 0.00 C ATOM 227 C ASN A 14 3.549 2.203 16.176 1.00 0.00 C ATOM 228 O ASN A 14 4.257 1.739 17.049 1.00 0.00 O ATOM 229 CB ASN A 14 1.709 3.544 17.302 1.00 0.00 C ATOM 230 CG ASN A 14 2.120 3.005 18.678 1.00 0.00 C ATOM 231 OD1 ASN A 14 2.550 3.738 19.547 1.00 0.00 O ATOM 232 ND2 ASN A 14 2.003 1.726 18.912 1.00 0.00 N ATOM 0 H ASN A 14 1.486 4.093 14.878 1.00 0.00 H new ATOM 0 HA ASN A 14 3.713 4.235 16.794 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.273 4.537 17.408 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.941 2.904 16.868 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.272 1.347 19.820 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.643 1.106 18.187 1.00 0.00 H new ATOM 239 N HIS A 15 3.276 1.566 15.059 1.00 0.00 N ATOM 240 CA HIS A 15 3.840 0.195 14.815 1.00 0.00 C ATOM 241 C HIS A 15 3.873 -0.126 13.301 1.00 0.00 C ATOM 242 O HIS A 15 3.310 -1.104 12.850 1.00 0.00 O ATOM 243 CB HIS A 15 2.948 -0.818 15.612 1.00 0.00 C ATOM 244 CG HIS A 15 1.533 -0.963 15.012 1.00 0.00 C ATOM 245 ND1 HIS A 15 0.681 -1.875 15.346 1.00 0.00 N ATOM 246 CD2 HIS A 15 0.869 -0.228 14.042 1.00 0.00 C ATOM 247 CE1 HIS A 15 -0.408 -1.732 14.659 1.00 0.00 C ATOM 248 NE2 HIS A 15 -0.335 -0.717 13.835 1.00 0.00 N ATOM 0 H HIS A 15 2.690 1.933 14.309 1.00 0.00 H new ATOM 0 HA HIS A 15 4.872 0.129 15.159 1.00 0.00 H new ATOM 0 HB2 HIS A 15 3.435 -1.793 15.625 1.00 0.00 H new ATOM 0 HB3 HIS A 15 2.867 -0.488 16.648 1.00 0.00 H new ATOM 0 HD2 HIS A 15 1.282 0.627 13.528 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -1.272 -2.373 14.754 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -1.046 -0.383 13.184 1.00 0.00 H new ATOM 256 N LYS A 16 4.547 0.717 12.561 1.00 0.00 N ATOM 257 CA LYS A 16 4.667 0.545 11.075 1.00 0.00 C ATOM 258 C LYS A 16 4.986 -0.880 10.609 1.00 0.00 C ATOM 259 O LYS A 16 4.354 -1.383 9.700 1.00 0.00 O ATOM 260 CB LYS A 16 5.780 1.464 10.490 1.00 0.00 C ATOM 261 CG LYS A 16 5.483 2.987 10.603 1.00 0.00 C ATOM 262 CD LYS A 16 5.598 3.548 12.044 1.00 0.00 C ATOM 263 CE LYS A 16 6.977 3.264 12.672 1.00 0.00 C ATOM 264 NZ LYS A 16 8.059 3.836 11.821 1.00 0.00 N ATOM 0 H LYS A 16 5.031 1.536 12.930 1.00 0.00 H new ATOM 0 HA LYS A 16 3.675 0.810 10.709 1.00 0.00 H new ATOM 0 HB2 LYS A 16 6.717 1.250 11.003 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.927 1.212 9.440 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.173 3.530 9.957 1.00 0.00 H new ATOM 0 HG3 LYS A 16 4.477 3.179 10.229 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.423 4.624 12.028 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.820 3.107 12.667 1.00 0.00 H new ATOM 0 HE2 LYS A 16 7.025 3.695 13.672 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.120 2.189 12.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 8.967 3.774 12.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.120 3.301 10.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 7.846 4.832 11.612 1.00 0.00 H new ATOM 278 N LYS A 17 5.956 -1.492 11.239 1.00 0.00 N ATOM 279 CA LYS A 17 6.339 -2.884 10.847 1.00 0.00 C ATOM 280 C LYS A 17 5.293 -3.891 11.297 1.00 0.00 C ATOM 281 O LYS A 17 4.975 -4.815 10.573 1.00 0.00 O ATOM 282 CB LYS A 17 7.717 -3.201 11.473 1.00 0.00 C ATOM 283 CG LYS A 17 8.214 -4.593 10.999 1.00 0.00 C ATOM 284 CD LYS A 17 9.551 -5.004 11.678 1.00 0.00 C ATOM 285 CE LYS A 17 10.737 -4.107 11.249 1.00 0.00 C ATOM 286 NZ LYS A 17 10.632 -2.746 11.846 1.00 0.00 N ATOM 0 H LYS A 17 6.498 -1.091 12.005 1.00 0.00 H new ATOM 0 HA LYS A 17 6.399 -2.955 9.761 1.00 0.00 H new ATOM 0 HB2 LYS A 17 8.438 -2.434 11.191 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.643 -3.184 12.560 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.453 -5.342 11.217 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.347 -4.580 9.917 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.435 -4.953 12.761 1.00 0.00 H new ATOM 0 HD3 LYS A 17 9.776 -6.041 11.430 1.00 0.00 H new ATOM 0 HE2 LYS A 17 11.675 -4.570 11.556 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.761 -4.028 10.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 11.569 -2.438 12.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 10.281 -2.079 11.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.973 -2.769 12.650 1.00 0.00 H new ATOM 300 N PHE A 18 4.789 -3.681 12.482 1.00 0.00 N ATOM 301 CA PHE A 18 3.746 -4.594 13.038 1.00 0.00 C ATOM 302 C PHE A 18 2.526 -4.524 12.114 1.00 0.00 C ATOM 303 O PHE A 18 1.751 -5.455 12.012 1.00 0.00 O ATOM 304 CB PHE A 18 3.361 -4.109 14.410 1.00 0.00 C ATOM 305 CG PHE A 18 2.537 -5.164 15.166 1.00 0.00 C ATOM 306 CD1 PHE A 18 3.166 -6.132 15.926 1.00 0.00 C ATOM 307 CD2 PHE A 18 1.154 -5.157 15.095 1.00 0.00 C ATOM 308 CE1 PHE A 18 2.426 -7.079 16.604 1.00 0.00 C ATOM 309 CE2 PHE A 18 0.415 -6.102 15.774 1.00 0.00 C ATOM 310 CZ PHE A 18 1.050 -7.064 16.529 1.00 0.00 C ATOM 0 H PHE A 18 5.056 -2.911 13.095 1.00 0.00 H new ATOM 0 HA PHE A 18 4.116 -5.617 13.105 1.00 0.00 H new ATOM 0 HB2 PHE A 18 4.260 -3.871 14.979 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.785 -3.188 14.324 1.00 0.00 H new ATOM 0 HD1 PHE A 18 4.244 -6.147 15.990 1.00 0.00 H new ATOM 0 HD2 PHE A 18 0.651 -4.406 14.504 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.926 -7.833 17.194 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.663 -6.088 15.714 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.471 -7.804 17.061 1.00 0.00 H new ATOM 320 N CYS A 19 2.438 -3.384 11.474 1.00 0.00 N ATOM 321 CA CYS A 19 1.317 -3.097 10.524 1.00 0.00 C ATOM 322 C CYS A 19 1.517 -1.710 9.896 1.00 0.00 C ATOM 323 O CYS A 19 1.624 -0.708 10.576 1.00 0.00 O ATOM 324 CB CYS A 19 -0.019 -3.125 11.277 1.00 0.00 C ATOM 325 SG CYS A 19 -1.458 -3.578 10.283 1.00 0.00 S ATOM 0 H CYS A 19 3.111 -2.624 11.572 1.00 0.00 H new ATOM 0 HA CYS A 19 1.308 -3.855 9.741 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.065 -3.828 12.106 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.193 -2.140 11.711 1.00 0.00 H new HETATM 330 N NH2 A 20 1.573 -1.606 8.597 1.00 0.00 N TER 333 NH2 A 20