USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 259 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 65 GLN : amide:sc= -11.6! C(o=-12!,f=-4.1!) USER MOD Single : A 66 GLN : amide:sc= -0.301 K(o=-0.3,f=-1.1) USER MOD Single : A 71 HIS : no HD1:sc= -0.275 X(o=-0.28,f=-0.038) USER MOD Single : A 76 CYS SG : rot 180:sc= 0 USER MOD Single : A 78 HIS : no HE2:sc= -3.71! C(o=-3.7!,f=-16!) USER MOD Single : A 79 SER OG : rot -48:sc= 1.12 USER MOD Single : A 84 THR OG1 : rot -25:sc= 0.229! USER MOD Single : A 86 GLN : amide:sc= -1.58 X(o=-1.6,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 59 5.352 5.261 2.090 1.00 0.00 N ATOM 2 CA ALA A 59 3.977 4.680 2.023 1.00 0.00 C ATOM 3 C ALA A 59 3.487 4.700 0.557 1.00 0.00 C ATOM 4 O ALA A 59 2.319 4.905 0.274 1.00 0.00 O ATOM 5 CB ALA A 59 3.044 5.518 2.910 1.00 0.00 C ATOM 0 HA ALA A 59 3.982 3.649 2.378 1.00 0.00 H new ATOM 0 HB1 ALA A 59 2.036 5.105 2.870 1.00 0.00 H new ATOM 0 HB2 ALA A 59 3.404 5.498 3.938 1.00 0.00 H new ATOM 0 HB3 ALA A 59 3.028 6.547 2.551 1.00 0.00 H new ATOM 13 N ILE A 60 4.398 4.473 -0.355 1.00 0.00 N ATOM 14 CA ILE A 60 4.037 4.471 -1.812 1.00 0.00 C ATOM 15 C ILE A 60 2.849 3.549 -2.045 1.00 0.00 C ATOM 16 O ILE A 60 1.927 3.896 -2.765 1.00 0.00 O ATOM 17 CB ILE A 60 5.291 4.002 -2.653 1.00 0.00 C ATOM 18 CG1 ILE A 60 6.455 5.048 -2.644 1.00 0.00 C ATOM 19 CG2 ILE A 60 4.902 3.776 -4.138 1.00 0.00 C ATOM 20 CD1 ILE A 60 7.058 5.302 -1.245 1.00 0.00 C ATOM 0 H ILE A 60 5.381 4.288 -0.156 1.00 0.00 H new ATOM 0 HA ILE A 60 3.755 5.475 -2.130 1.00 0.00 H new ATOM 0 HB ILE A 60 5.629 3.079 -2.181 1.00 0.00 H new ATOM 0 HG12 ILE A 60 7.245 4.704 -3.312 1.00 0.00 H new ATOM 0 HG13 ILE A 60 6.086 5.991 -3.046 1.00 0.00 H new ATOM 0 HG21 ILE A 60 5.779 3.454 -4.699 1.00 0.00 H new ATOM 0 HG22 ILE A 60 4.130 3.009 -4.199 1.00 0.00 H new ATOM 0 HG23 ILE A 60 4.523 4.707 -4.560 1.00 0.00 H new ATOM 0 HD11 ILE A 60 7.858 6.038 -1.322 1.00 0.00 H new ATOM 0 HD12 ILE A 60 6.283 5.677 -0.577 1.00 0.00 H new ATOM 0 HD13 ILE A 60 7.459 4.370 -0.847 1.00 0.00 H new ATOM 32 N ILE A 61 2.882 2.407 -1.413 1.00 0.00 N ATOM 33 CA ILE A 61 1.767 1.457 -1.601 1.00 0.00 C ATOM 34 C ILE A 61 0.454 1.856 -0.927 1.00 0.00 C ATOM 35 O ILE A 61 -0.441 1.057 -0.738 1.00 0.00 O ATOM 36 CB ILE A 61 2.214 0.048 -1.109 1.00 0.00 C ATOM 37 CG1 ILE A 61 3.280 0.073 0.016 1.00 0.00 C ATOM 38 CG2 ILE A 61 2.649 -0.804 -2.331 1.00 0.00 C ATOM 39 CD1 ILE A 61 4.733 0.226 -0.518 1.00 0.00 C ATOM 0 H ILE A 61 3.625 2.100 -0.785 1.00 0.00 H new ATOM 0 HA ILE A 61 1.546 1.457 -2.668 1.00 0.00 H new ATOM 0 HB ILE A 61 1.354 -0.421 -0.632 1.00 0.00 H new ATOM 0 HG12 ILE A 61 3.061 0.896 0.696 1.00 0.00 H new ATOM 0 HG13 ILE A 61 3.208 -0.847 0.596 1.00 0.00 H new ATOM 0 HG21 ILE A 61 2.963 -1.791 -1.993 1.00 0.00 H new ATOM 0 HG22 ILE A 61 1.811 -0.906 -3.020 1.00 0.00 H new ATOM 0 HG23 ILE A 61 3.479 -0.314 -2.839 1.00 0.00 H new ATOM 0 HD11 ILE A 61 5.430 0.236 0.320 1.00 0.00 H new ATOM 0 HD12 ILE A 61 4.969 -0.611 -1.175 1.00 0.00 H new ATOM 0 HD13 ILE A 61 4.820 1.160 -1.074 1.00 0.00 H new ATOM 51 N ARG A 62 0.364 3.108 -0.585 1.00 0.00 N ATOM 52 CA ARG A 62 -0.858 3.649 0.060 1.00 0.00 C ATOM 53 C ARG A 62 -1.155 4.952 -0.609 1.00 0.00 C ATOM 54 O ARG A 62 -2.279 5.180 -1.005 1.00 0.00 O ATOM 55 CB ARG A 62 -0.645 3.872 1.574 1.00 0.00 C ATOM 56 CG ARG A 62 -0.861 2.545 2.327 1.00 0.00 C ATOM 57 CD ARG A 62 -0.854 2.819 3.846 1.00 0.00 C ATOM 58 NE ARG A 62 -1.285 1.573 4.547 1.00 0.00 N ATOM 59 CZ ARG A 62 -1.255 1.522 5.850 1.00 0.00 C ATOM 60 NH1 ARG A 62 -0.094 1.515 6.440 1.00 0.00 N ATOM 61 NH2 ARG A 62 -2.377 1.481 6.512 1.00 0.00 N ATOM 0 H ARG A 62 1.105 3.794 -0.730 1.00 0.00 H new ATOM 0 HA ARG A 62 -1.683 2.944 -0.046 1.00 0.00 H new ATOM 0 HB2 ARG A 62 0.362 4.247 1.759 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -1.339 4.628 1.942 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -1.808 2.094 2.031 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -0.076 1.834 2.069 1.00 0.00 H new ATOM 0 HD2 ARG A 62 0.142 3.115 4.174 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -1.526 3.643 4.087 1.00 0.00 H new ATOM 0 HE ARG A 62 -1.601 0.766 4.010 1.00 0.00 H new ATOM 0 HH11 ARG A 62 0.761 1.549 5.884 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -0.039 1.476 7.458 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -3.265 1.489 6.011 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -2.367 1.441 7.531 1.00 0.00 H new ATOM 75 N ILE A 63 -0.164 5.775 -0.754 1.00 0.00 N ATOM 76 CA ILE A 63 -0.408 7.060 -1.403 1.00 0.00 C ATOM 77 C ILE A 63 -1.022 6.885 -2.803 1.00 0.00 C ATOM 78 O ILE A 63 -2.054 7.458 -3.105 1.00 0.00 O ATOM 79 CB ILE A 63 0.937 7.750 -1.401 1.00 0.00 C ATOM 80 CG1 ILE A 63 1.231 8.061 0.109 1.00 0.00 C ATOM 81 CG2 ILE A 63 0.877 8.977 -2.285 1.00 0.00 C ATOM 82 CD1 ILE A 63 2.056 9.314 0.274 1.00 0.00 C ATOM 0 H ILE A 63 0.795 5.606 -0.450 1.00 0.00 H new ATOM 0 HA ILE A 63 -1.149 7.665 -0.880 1.00 0.00 H new ATOM 0 HB ILE A 63 1.747 7.147 -1.812 1.00 0.00 H new ATOM 0 HG12 ILE A 63 0.290 8.172 0.647 1.00 0.00 H new ATOM 0 HG13 ILE A 63 1.757 7.218 0.558 1.00 0.00 H new ATOM 0 HG21 ILE A 63 1.847 9.474 -2.283 1.00 0.00 H new ATOM 0 HG22 ILE A 63 0.623 8.680 -3.303 1.00 0.00 H new ATOM 0 HG23 ILE A 63 0.118 9.661 -1.907 1.00 0.00 H new ATOM 0 HD11 ILE A 63 2.237 9.493 1.334 1.00 0.00 H new ATOM 0 HD12 ILE A 63 3.009 9.193 -0.242 1.00 0.00 H new ATOM 0 HD13 ILE A 63 1.519 10.162 -0.151 1.00 0.00 H new ATOM 94 N LEU A 64 -0.395 6.085 -3.627 1.00 0.00 N ATOM 95 CA LEU A 64 -0.972 5.905 -5.006 1.00 0.00 C ATOM 96 C LEU A 64 -2.384 5.308 -4.948 1.00 0.00 C ATOM 97 O LEU A 64 -3.245 5.569 -5.770 1.00 0.00 O ATOM 98 CB LEU A 64 -0.072 4.960 -5.834 1.00 0.00 C ATOM 99 CG LEU A 64 1.398 5.457 -5.920 1.00 0.00 C ATOM 100 CD1 LEU A 64 2.195 4.433 -6.745 1.00 0.00 C ATOM 101 CD2 LEU A 64 1.475 6.826 -6.631 1.00 0.00 C ATOM 0 H LEU A 64 0.458 5.564 -3.423 1.00 0.00 H new ATOM 0 HA LEU A 64 -1.022 6.889 -5.473 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -0.090 3.965 -5.389 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -0.479 4.866 -6.841 1.00 0.00 H new ATOM 0 HG LEU A 64 1.802 5.563 -4.913 1.00 0.00 H new ATOM 0 HD11 LEU A 64 3.233 4.757 -6.822 1.00 0.00 H new ATOM 0 HD12 LEU A 64 2.154 3.460 -6.255 1.00 0.00 H new ATOM 0 HD13 LEU A 64 1.764 4.355 -7.743 1.00 0.00 H new ATOM 0 HD21 LEU A 64 2.514 7.153 -6.679 1.00 0.00 H new ATOM 0 HD22 LEU A 64 1.076 6.734 -7.641 1.00 0.00 H new ATOM 0 HD23 LEU A 64 0.889 7.558 -6.075 1.00 0.00 H new ATOM 113 N GLN A 65 -2.569 4.521 -3.929 1.00 0.00 N ATOM 114 CA GLN A 65 -3.866 3.838 -3.713 1.00 0.00 C ATOM 115 C GLN A 65 -5.009 4.777 -3.348 1.00 0.00 C ATOM 116 O GLN A 65 -6.163 4.443 -3.516 1.00 0.00 O ATOM 117 CB GLN A 65 -3.607 2.781 -2.627 1.00 0.00 C ATOM 118 CG GLN A 65 -2.684 1.616 -3.155 1.00 0.00 C ATOM 119 CD GLN A 65 -1.341 2.070 -3.776 1.00 0.00 C ATOM 120 OE1 GLN A 65 -0.977 1.661 -4.857 1.00 0.00 O ATOM 121 NE2 GLN A 65 -0.564 2.910 -3.155 1.00 0.00 N ATOM 0 H GLN A 65 -1.860 4.320 -3.224 1.00 0.00 H new ATOM 0 HA GLN A 65 -4.208 3.385 -4.644 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.139 3.254 -1.764 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -4.557 2.367 -2.288 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -2.473 0.938 -2.328 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -3.237 1.046 -3.901 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -0.835 3.277 -2.243 1.00 0.00 H new ATOM 0 HE22 GLN A 65 0.316 3.201 -3.581 1.00 0.00 H new ATOM 130 N GLN A 66 -4.673 5.938 -2.876 1.00 0.00 N ATOM 131 CA GLN A 66 -5.707 6.925 -2.483 1.00 0.00 C ATOM 132 C GLN A 66 -6.317 7.589 -3.719 1.00 0.00 C ATOM 133 O GLN A 66 -7.491 7.907 -3.767 1.00 0.00 O ATOM 134 CB GLN A 66 -4.995 7.926 -1.564 1.00 0.00 C ATOM 135 CG GLN A 66 -4.658 7.261 -0.198 1.00 0.00 C ATOM 136 CD GLN A 66 -3.731 8.172 0.625 1.00 0.00 C ATOM 137 OE1 GLN A 66 -2.629 7.817 0.987 1.00 0.00 O ATOM 138 NE2 GLN A 66 -4.125 9.365 0.953 1.00 0.00 N ATOM 0 H GLN A 66 -3.711 6.250 -2.744 1.00 0.00 H new ATOM 0 HA GLN A 66 -6.545 6.463 -1.962 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -4.080 8.279 -2.040 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -5.629 8.798 -1.405 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -5.576 7.069 0.357 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -4.178 6.297 -0.364 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -5.046 9.695 0.665 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -3.513 9.972 1.499 1.00 0.00 H new ATOM 147 N LEU A 67 -5.477 7.757 -4.695 1.00 0.00 N ATOM 148 CA LEU A 67 -5.912 8.393 -5.961 1.00 0.00 C ATOM 149 C LEU A 67 -6.689 7.372 -6.747 1.00 0.00 C ATOM 150 O LEU A 67 -7.795 7.634 -7.188 1.00 0.00 O ATOM 151 CB LEU A 67 -4.695 8.854 -6.779 1.00 0.00 C ATOM 152 CG LEU A 67 -4.002 10.041 -6.062 1.00 0.00 C ATOM 153 CD1 LEU A 67 -3.007 9.570 -4.987 1.00 0.00 C ATOM 154 CD2 LEU A 67 -3.301 10.924 -7.099 1.00 0.00 C ATOM 0 H LEU A 67 -4.496 7.477 -4.669 1.00 0.00 H new ATOM 0 HA LEU A 67 -6.527 9.266 -5.744 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -3.992 8.029 -6.900 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -5.009 9.154 -7.779 1.00 0.00 H new ATOM 0 HG LEU A 67 -4.769 10.619 -5.547 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -2.547 10.437 -4.512 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -3.534 8.982 -4.236 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -2.234 8.957 -5.450 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -2.813 11.759 -6.596 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -2.554 10.336 -7.633 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -4.036 11.306 -7.808 1.00 0.00 H new ATOM 166 N LEU A 68 -6.098 6.210 -6.888 1.00 0.00 N ATOM 167 CA LEU A 68 -6.875 5.209 -7.673 1.00 0.00 C ATOM 168 C LEU A 68 -8.133 4.855 -6.905 1.00 0.00 C ATOM 169 O LEU A 68 -9.131 4.503 -7.507 1.00 0.00 O ATOM 170 CB LEU A 68 -6.007 3.966 -7.965 1.00 0.00 C ATOM 171 CG LEU A 68 -5.383 3.388 -6.731 1.00 0.00 C ATOM 172 CD1 LEU A 68 -6.315 2.359 -6.058 1.00 0.00 C ATOM 173 CD2 LEU A 68 -4.048 2.753 -7.159 1.00 0.00 C ATOM 0 H LEU A 68 -5.187 5.927 -6.527 1.00 0.00 H new ATOM 0 HA LEU A 68 -7.164 5.628 -8.637 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -6.621 3.205 -8.446 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -5.222 4.235 -8.671 1.00 0.00 H new ATOM 0 HG LEU A 68 -5.212 4.165 -5.986 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -5.832 1.959 -5.166 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -7.250 2.844 -5.778 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -6.522 1.546 -6.754 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -3.557 2.318 -6.289 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -4.236 1.973 -7.897 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -3.405 3.517 -7.594 1.00 0.00 H new ATOM 185 N PHE A 69 -8.060 4.972 -5.595 1.00 0.00 N ATOM 186 CA PHE A 69 -9.283 4.642 -4.795 1.00 0.00 C ATOM 187 C PHE A 69 -10.424 5.495 -5.315 1.00 0.00 C ATOM 188 O PHE A 69 -11.487 5.003 -5.607 1.00 0.00 O ATOM 189 CB PHE A 69 -9.065 4.951 -3.299 1.00 0.00 C ATOM 190 CG PHE A 69 -10.358 4.700 -2.498 1.00 0.00 C ATOM 191 CD1 PHE A 69 -10.914 3.434 -2.440 1.00 0.00 C ATOM 192 CD2 PHE A 69 -10.978 5.734 -1.818 1.00 0.00 C ATOM 193 CE1 PHE A 69 -12.065 3.208 -1.715 1.00 0.00 C ATOM 194 CE2 PHE A 69 -12.129 5.507 -1.093 1.00 0.00 C ATOM 195 CZ PHE A 69 -12.673 4.243 -1.042 1.00 0.00 C ATOM 0 H PHE A 69 -7.241 5.269 -5.065 1.00 0.00 H new ATOM 0 HA PHE A 69 -9.505 3.580 -4.895 1.00 0.00 H new ATOM 0 HB2 PHE A 69 -8.261 4.328 -2.907 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -8.752 5.988 -3.178 1.00 0.00 H new ATOM 0 HD1 PHE A 69 -10.443 2.617 -2.966 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -10.557 6.728 -1.856 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -12.490 2.216 -1.675 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -12.604 6.321 -0.565 1.00 0.00 H new ATOM 0 HZ PHE A 69 -13.575 4.064 -0.475 1.00 0.00 H new ATOM 205 N ILE A 70 -10.148 6.758 -5.429 1.00 0.00 N ATOM 206 CA ILE A 70 -11.187 7.696 -5.925 1.00 0.00 C ATOM 207 C ILE A 70 -11.533 7.430 -7.380 1.00 0.00 C ATOM 208 O ILE A 70 -12.679 7.479 -7.774 1.00 0.00 O ATOM 209 CB ILE A 70 -10.661 9.119 -5.692 1.00 0.00 C ATOM 210 CG1 ILE A 70 -10.637 9.270 -4.127 1.00 0.00 C ATOM 211 CG2 ILE A 70 -11.578 10.156 -6.375 1.00 0.00 C ATOM 212 CD1 ILE A 70 -10.962 10.683 -3.664 1.00 0.00 C ATOM 0 H ILE A 70 -9.249 7.183 -5.201 1.00 0.00 H new ATOM 0 HA ILE A 70 -12.122 7.558 -5.383 1.00 0.00 H new ATOM 0 HB ILE A 70 -9.674 9.290 -6.122 1.00 0.00 H new ATOM 0 HG12 ILE A 70 -11.354 8.575 -3.689 1.00 0.00 H new ATOM 0 HG13 ILE A 70 -9.652 8.988 -3.755 1.00 0.00 H new ATOM 0 HG21 ILE A 70 -11.188 11.159 -6.198 1.00 0.00 H new ATOM 0 HG22 ILE A 70 -11.610 9.963 -7.447 1.00 0.00 H new ATOM 0 HG23 ILE A 70 -12.584 10.080 -5.962 1.00 0.00 H new ATOM 0 HD11 ILE A 70 -10.930 10.726 -2.575 1.00 0.00 H new ATOM 0 HD12 ILE A 70 -10.230 11.378 -4.076 1.00 0.00 H new ATOM 0 HD13 ILE A 70 -11.959 10.959 -4.009 1.00 0.00 H new ATOM 224 N HIS A 71 -10.535 7.143 -8.153 1.00 0.00 N ATOM 225 CA HIS A 71 -10.796 6.868 -9.601 1.00 0.00 C ATOM 226 C HIS A 71 -11.609 5.588 -9.823 1.00 0.00 C ATOM 227 O HIS A 71 -12.350 5.492 -10.783 1.00 0.00 O ATOM 228 CB HIS A 71 -9.446 6.764 -10.330 1.00 0.00 C ATOM 229 CG HIS A 71 -8.698 8.103 -10.216 1.00 0.00 C ATOM 230 ND1 HIS A 71 -7.449 8.223 -10.553 1.00 0.00 N ATOM 231 CD2 HIS A 71 -9.185 9.312 -9.772 1.00 0.00 C ATOM 232 CE1 HIS A 71 -7.232 9.486 -10.300 1.00 0.00 C ATOM 233 NE2 HIS A 71 -8.227 10.195 -9.833 1.00 0.00 N ATOM 0 H HIS A 71 -9.560 7.085 -7.860 1.00 0.00 H new ATOM 0 HA HIS A 71 -11.392 7.689 -9.999 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -8.847 5.963 -9.897 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -9.605 6.512 -11.378 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -10.192 9.498 -9.430 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -6.263 9.930 -10.471 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -8.248 11.183 -9.581 1.00 0.00 H new ATOM 241 N PHE A 72 -11.470 4.643 -8.930 1.00 0.00 N ATOM 242 CA PHE A 72 -12.219 3.369 -9.073 1.00 0.00 C ATOM 243 C PHE A 72 -13.536 3.543 -8.339 1.00 0.00 C ATOM 244 O PHE A 72 -14.584 3.138 -8.806 1.00 0.00 O ATOM 245 CB PHE A 72 -11.394 2.218 -8.453 1.00 0.00 C ATOM 246 CG PHE A 72 -11.129 1.134 -9.512 1.00 0.00 C ATOM 247 CD1 PHE A 72 -12.166 0.384 -10.032 1.00 0.00 C ATOM 248 CD2 PHE A 72 -9.842 0.894 -9.956 1.00 0.00 C ATOM 249 CE1 PHE A 72 -11.922 -0.590 -10.980 1.00 0.00 C ATOM 250 CE2 PHE A 72 -9.594 -0.078 -10.902 1.00 0.00 C ATOM 251 CZ PHE A 72 -10.635 -0.821 -11.417 1.00 0.00 C ATOM 0 H PHE A 72 -10.868 4.703 -8.108 1.00 0.00 H new ATOM 0 HA PHE A 72 -12.401 3.126 -10.120 1.00 0.00 H new ATOM 0 HB2 PHE A 72 -10.449 2.602 -8.069 1.00 0.00 H new ATOM 0 HB3 PHE A 72 -11.931 1.789 -7.607 1.00 0.00 H new ATOM 0 HD1 PHE A 72 -13.176 0.561 -9.694 1.00 0.00 H new ATOM 0 HD2 PHE A 72 -9.022 1.474 -9.558 1.00 0.00 H new ATOM 0 HE1 PHE A 72 -12.740 -1.171 -11.379 1.00 0.00 H new ATOM 0 HE2 PHE A 72 -8.584 -0.257 -11.240 1.00 0.00 H new ATOM 0 HZ PHE A 72 -10.443 -1.581 -12.160 1.00 0.00 H new ATOM 261 N ARG A 73 -13.428 4.163 -7.192 1.00 0.00 N ATOM 262 CA ARG A 73 -14.631 4.404 -6.359 1.00 0.00 C ATOM 263 C ARG A 73 -15.572 5.215 -7.234 1.00 0.00 C ATOM 264 O ARG A 73 -16.660 4.765 -7.538 1.00 0.00 O ATOM 265 CB ARG A 73 -14.250 5.189 -5.074 1.00 0.00 C ATOM 266 CG ARG A 73 -15.463 5.317 -4.119 1.00 0.00 C ATOM 267 CD ARG A 73 -15.795 3.937 -3.502 1.00 0.00 C ATOM 268 NE ARG A 73 -16.996 4.080 -2.621 1.00 0.00 N ATOM 269 CZ ARG A 73 -17.974 3.226 -2.731 1.00 0.00 C ATOM 270 NH1 ARG A 73 -18.649 3.193 -3.846 1.00 0.00 N ATOM 271 NH2 ARG A 73 -18.242 2.438 -1.726 1.00 0.00 N ATOM 0 H ARG A 73 -12.553 4.512 -6.800 1.00 0.00 H new ATOM 0 HA ARG A 73 -15.095 3.474 -6.030 1.00 0.00 H new ATOM 0 HB2 ARG A 73 -13.432 4.681 -4.563 1.00 0.00 H new ATOM 0 HB3 ARG A 73 -13.889 6.182 -5.344 1.00 0.00 H new ATOM 0 HG2 ARG A 73 -15.241 6.034 -3.329 1.00 0.00 H new ATOM 0 HG3 ARG A 73 -16.327 5.699 -4.663 1.00 0.00 H new ATOM 0 HD2 ARG A 73 -15.989 3.208 -4.289 1.00 0.00 H new ATOM 0 HD3 ARG A 73 -14.947 3.567 -2.927 1.00 0.00 H new ATOM 0 HE ARG A 73 -17.049 4.838 -1.941 1.00 0.00 H new ATOM 0 HH11 ARG A 73 -18.407 3.827 -4.608 1.00 0.00 H new ATOM 0 HH12 ARG A 73 -19.419 2.533 -3.957 1.00 0.00 H new ATOM 0 HH21 ARG A 73 -17.689 2.496 -0.871 1.00 0.00 H new ATOM 0 HH22 ARG A 73 -19.004 1.764 -1.796 1.00 0.00 H new ATOM 285 N ILE A 74 -15.141 6.387 -7.633 1.00 0.00 N ATOM 286 CA ILE A 74 -16.023 7.223 -8.505 1.00 0.00 C ATOM 287 C ILE A 74 -16.318 6.337 -9.724 1.00 0.00 C ATOM 288 O ILE A 74 -17.436 6.270 -10.199 1.00 0.00 O ATOM 289 CB ILE A 74 -15.277 8.525 -8.937 1.00 0.00 C ATOM 290 CG1 ILE A 74 -15.034 9.409 -7.675 1.00 0.00 C ATOM 291 CG2 ILE A 74 -16.141 9.290 -9.971 1.00 0.00 C ATOM 292 CD1 ILE A 74 -14.350 10.748 -8.053 1.00 0.00 C ATOM 0 H ILE A 74 -14.236 6.794 -7.399 1.00 0.00 H new ATOM 0 HA ILE A 74 -16.935 7.538 -7.997 1.00 0.00 H new ATOM 0 HB ILE A 74 -14.318 8.278 -9.393 1.00 0.00 H new ATOM 0 HG12 ILE A 74 -15.984 9.610 -7.180 1.00 0.00 H new ATOM 0 HG13 ILE A 74 -14.411 8.868 -6.963 1.00 0.00 H new ATOM 0 HG21 ILE A 74 -15.624 10.200 -10.275 1.00 0.00 H new ATOM 0 HG22 ILE A 74 -16.308 8.659 -10.844 1.00 0.00 H new ATOM 0 HG23 ILE A 74 -17.100 9.550 -9.522 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -14.193 11.343 -7.153 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -13.389 10.545 -8.526 1.00 0.00 H new ATOM 0 HD13 ILE A 74 -14.986 11.299 -8.746 1.00 0.00 H new ATOM 304 N GLY A 75 -15.286 5.674 -10.175 1.00 0.00 N ATOM 305 CA GLY A 75 -15.385 4.763 -11.349 1.00 0.00 C ATOM 306 C GLY A 75 -16.608 3.852 -11.268 1.00 0.00 C ATOM 307 O GLY A 75 -17.195 3.557 -12.291 1.00 0.00 O ATOM 0 H GLY A 75 -14.354 5.729 -9.765 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -15.434 5.355 -12.263 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -14.483 4.154 -11.412 1.00 0.00 H new ATOM 311 N CYS A 76 -16.979 3.419 -10.086 1.00 0.00 N ATOM 312 CA CYS A 76 -18.178 2.516 -9.940 1.00 0.00 C ATOM 313 C CYS A 76 -19.416 3.182 -9.326 1.00 0.00 C ATOM 314 O CYS A 76 -20.467 2.587 -9.163 1.00 0.00 O ATOM 315 CB CYS A 76 -17.766 1.320 -9.077 1.00 0.00 C ATOM 316 SG CYS A 76 -16.447 0.245 -9.693 1.00 0.00 S ATOM 0 H CYS A 76 -16.506 3.649 -9.212 1.00 0.00 H new ATOM 0 HA CYS A 76 -18.476 2.224 -10.947 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -17.459 1.701 -8.103 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -18.651 0.704 -8.915 1.00 0.00 H new ATOM 0 HG CYS A 76 -16.229 -0.709 -8.837 1.00 0.00 H new ATOM 322 N ARG A 77 -19.234 4.428 -9.032 1.00 0.00 N ATOM 323 CA ARG A 77 -20.311 5.260 -8.412 1.00 0.00 C ATOM 324 C ARG A 77 -21.213 5.775 -9.530 1.00 0.00 C ATOM 325 O ARG A 77 -22.298 6.260 -9.290 1.00 0.00 O ATOM 326 CB ARG A 77 -19.645 6.422 -7.642 1.00 0.00 C ATOM 327 CG ARG A 77 -20.583 6.922 -6.514 1.00 0.00 C ATOM 328 CD ARG A 77 -19.886 8.058 -5.729 1.00 0.00 C ATOM 329 NE ARG A 77 -20.572 8.223 -4.410 1.00 0.00 N ATOM 330 CZ ARG A 77 -21.495 9.123 -4.230 1.00 0.00 C ATOM 331 NH1 ARG A 77 -22.721 8.835 -4.546 1.00 0.00 N ATOM 332 NH2 ARG A 77 -21.158 10.278 -3.736 1.00 0.00 N ATOM 0 H ARG A 77 -18.360 4.928 -9.197 1.00 0.00 H new ATOM 0 HA ARG A 77 -20.916 4.684 -7.711 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -18.697 6.091 -7.217 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -19.419 7.240 -8.327 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -21.521 7.281 -6.939 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -20.831 6.100 -5.842 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -18.832 7.822 -5.580 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -19.927 8.989 -6.295 1.00 0.00 H new ATOM 0 HE ARG A 77 -20.310 7.616 -3.633 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -22.947 7.917 -4.928 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -23.458 9.527 -4.412 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -20.184 10.466 -3.497 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -21.867 10.996 -3.588 1.00 0.00 H new ATOM 346 N HIS A 78 -20.716 5.633 -10.734 1.00 0.00 N ATOM 347 CA HIS A 78 -21.435 6.069 -11.962 1.00 0.00 C ATOM 348 C HIS A 78 -22.916 5.690 -11.881 1.00 0.00 C ATOM 349 O HIS A 78 -23.755 6.380 -12.421 1.00 0.00 O ATOM 350 CB HIS A 78 -20.745 5.390 -13.170 1.00 0.00 C ATOM 351 CG HIS A 78 -20.819 3.849 -13.104 1.00 0.00 C ATOM 352 ND1 HIS A 78 -19.770 3.107 -12.921 1.00 0.00 N ATOM 353 CD2 HIS A 78 -21.928 3.046 -13.217 1.00 0.00 C ATOM 354 CE1 HIS A 78 -20.275 1.903 -12.926 1.00 0.00 C ATOM 355 NE2 HIS A 78 -21.566 1.797 -13.099 1.00 0.00 N ATOM 0 H HIS A 78 -19.804 5.215 -10.917 1.00 0.00 H new ATOM 0 HA HIS A 78 -21.392 7.153 -12.070 1.00 0.00 H new ATOM 0 HB2 HIS A 78 -21.213 5.734 -14.092 1.00 0.00 H new ATOM 0 HB3 HIS A 78 -19.700 5.699 -13.209 1.00 0.00 H new ATOM 0 HD1 HIS A 78 -18.798 3.392 -12.803 1.00 0.00 H new ATOM 0 HD2 HIS A 78 -22.938 3.393 -13.378 1.00 0.00 H new ATOM 0 HE1 HIS A 78 -19.652 1.031 -12.793 1.00 0.00 H new ATOM 363 N SER A 79 -23.141 4.593 -11.204 1.00 0.00 N ATOM 364 CA SER A 79 -24.509 3.993 -10.968 1.00 0.00 C ATOM 365 C SER A 79 -24.361 2.502 -10.597 1.00 0.00 C ATOM 366 O SER A 79 -25.212 1.698 -10.930 1.00 0.00 O ATOM 367 CB SER A 79 -25.405 4.146 -12.268 1.00 0.00 C ATOM 368 OG SER A 79 -26.670 3.544 -12.007 1.00 0.00 O ATOM 0 H SER A 79 -22.390 4.051 -10.777 1.00 0.00 H new ATOM 0 HA SER A 79 -24.995 4.521 -10.147 1.00 0.00 H new ATOM 0 HB2 SER A 79 -25.530 5.198 -12.523 1.00 0.00 H new ATOM 0 HB3 SER A 79 -24.924 3.667 -13.121 1.00 0.00 H new ATOM 0 HG SER A 79 -26.535 2.657 -11.612 1.00 0.00 H new ATOM 374 N ARG A 80 -23.288 2.175 -9.918 1.00 0.00 N ATOM 375 CA ARG A 80 -22.983 0.768 -9.475 1.00 0.00 C ATOM 376 C ARG A 80 -23.528 -0.321 -10.433 1.00 0.00 C ATOM 377 O ARG A 80 -23.964 -1.383 -10.032 1.00 0.00 O ATOM 378 CB ARG A 80 -23.566 0.603 -8.026 1.00 0.00 C ATOM 379 CG ARG A 80 -23.063 -0.721 -7.369 1.00 0.00 C ATOM 380 CD ARG A 80 -23.300 -0.704 -5.846 1.00 0.00 C ATOM 381 NE ARG A 80 -24.761 -0.602 -5.548 1.00 0.00 N ATOM 382 CZ ARG A 80 -25.129 -0.080 -4.411 1.00 0.00 C ATOM 383 NH1 ARG A 80 -25.114 1.218 -4.308 1.00 0.00 N ATOM 384 NH2 ARG A 80 -25.491 -0.856 -3.425 1.00 0.00 N ATOM 0 H ARG A 80 -22.579 2.853 -9.639 1.00 0.00 H new ATOM 0 HA ARG A 80 -21.903 0.621 -9.487 1.00 0.00 H new ATOM 0 HB2 ARG A 80 -23.270 1.453 -7.412 1.00 0.00 H new ATOM 0 HB3 ARG A 80 -24.655 0.603 -8.066 1.00 0.00 H new ATOM 0 HG2 ARG A 80 -23.581 -1.571 -7.812 1.00 0.00 H new ATOM 0 HG3 ARG A 80 -22.001 -0.853 -7.574 1.00 0.00 H new ATOM 0 HD2 ARG A 80 -22.893 -1.611 -5.398 1.00 0.00 H new ATOM 0 HD3 ARG A 80 -22.771 0.138 -5.398 1.00 0.00 H new ATOM 0 HE ARG A 80 -25.454 -0.933 -6.219 1.00 0.00 H new ATOM 0 HH11 ARG A 80 -24.821 1.789 -5.101 1.00 0.00 H new ATOM 0 HH12 ARG A 80 -25.395 1.664 -3.435 1.00 0.00 H new ATOM 0 HH21 ARG A 80 -25.486 -1.869 -3.545 1.00 0.00 H new ATOM 0 HH22 ARG A 80 -25.779 -0.449 -2.535 1.00 0.00 H new ATOM 398 N ILE A 81 -23.475 -0.033 -11.709 1.00 0.00 N ATOM 399 CA ILE A 81 -23.974 -1.009 -12.740 1.00 0.00 C ATOM 400 C ILE A 81 -23.283 -2.362 -12.515 1.00 0.00 C ATOM 401 O ILE A 81 -23.773 -3.436 -12.817 1.00 0.00 O ATOM 402 CB ILE A 81 -23.655 -0.431 -14.154 1.00 0.00 C ATOM 403 CG1 ILE A 81 -24.287 0.996 -14.330 1.00 0.00 C ATOM 404 CG2 ILE A 81 -24.186 -1.381 -15.257 1.00 0.00 C ATOM 405 CD1 ILE A 81 -25.826 1.005 -14.252 1.00 0.00 C ATOM 0 H ILE A 81 -23.107 0.839 -12.088 1.00 0.00 H new ATOM 0 HA ILE A 81 -25.050 -1.160 -12.659 1.00 0.00 H new ATOM 0 HB ILE A 81 -22.572 -0.346 -14.248 1.00 0.00 H new ATOM 0 HG12 ILE A 81 -23.889 1.657 -13.560 1.00 0.00 H new ATOM 0 HG13 ILE A 81 -23.978 1.404 -15.292 1.00 0.00 H new ATOM 0 HG21 ILE A 81 -23.956 -0.964 -16.238 1.00 0.00 H new ATOM 0 HG22 ILE A 81 -23.711 -2.357 -15.157 1.00 0.00 H new ATOM 0 HG23 ILE A 81 -25.265 -1.491 -15.154 1.00 0.00 H new ATOM 0 HD11 ILE A 81 -26.191 2.024 -14.382 1.00 0.00 H new ATOM 0 HD12 ILE A 81 -26.234 0.370 -15.039 1.00 0.00 H new ATOM 0 HD13 ILE A 81 -26.143 0.627 -13.280 1.00 0.00 H new ATOM 417 N GLY A 82 -22.121 -2.213 -11.952 1.00 0.00 N ATOM 418 CA GLY A 82 -21.223 -3.350 -11.607 1.00 0.00 C ATOM 419 C GLY A 82 -21.953 -4.403 -10.785 1.00 0.00 C ATOM 420 O GLY A 82 -21.451 -5.498 -10.653 1.00 0.00 O ATOM 0 H GLY A 82 -21.737 -1.301 -11.704 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -20.838 -3.802 -12.521 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -20.364 -2.980 -11.047 1.00 0.00 H new ATOM 424 N VAL A 83 -23.104 -4.063 -10.260 1.00 0.00 N ATOM 425 CA VAL A 83 -23.913 -5.009 -9.438 1.00 0.00 C ATOM 426 C VAL A 83 -24.105 -6.356 -10.158 1.00 0.00 C ATOM 427 O VAL A 83 -24.140 -7.408 -9.550 1.00 0.00 O ATOM 428 CB VAL A 83 -25.263 -4.277 -9.142 1.00 0.00 C ATOM 429 CG1 VAL A 83 -26.058 -3.962 -10.437 1.00 0.00 C ATOM 430 CG2 VAL A 83 -26.142 -5.098 -8.192 1.00 0.00 C ATOM 0 H VAL A 83 -23.526 -3.141 -10.372 1.00 0.00 H new ATOM 0 HA VAL A 83 -23.412 -5.265 -8.505 1.00 0.00 H new ATOM 0 HB VAL A 83 -25.000 -3.332 -8.666 1.00 0.00 H new ATOM 0 HG11 VAL A 83 -26.987 -3.454 -10.179 1.00 0.00 H new ATOM 0 HG12 VAL A 83 -25.460 -3.319 -11.084 1.00 0.00 H new ATOM 0 HG13 VAL A 83 -26.286 -4.891 -10.959 1.00 0.00 H new ATOM 0 HG21 VAL A 83 -27.073 -4.564 -8.005 1.00 0.00 H new ATOM 0 HG22 VAL A 83 -26.363 -6.065 -8.645 1.00 0.00 H new ATOM 0 HG23 VAL A 83 -25.616 -5.250 -7.250 1.00 0.00 H new ATOM 440 N THR A 84 -24.221 -6.276 -11.456 1.00 0.00 N ATOM 441 CA THR A 84 -24.414 -7.543 -12.245 1.00 0.00 C ATOM 442 C THR A 84 -23.179 -8.447 -12.135 1.00 0.00 C ATOM 443 O THR A 84 -23.256 -9.620 -12.437 1.00 0.00 O ATOM 444 CB THR A 84 -24.692 -7.174 -13.729 1.00 0.00 C ATOM 445 OG1 THR A 84 -24.743 -8.392 -14.466 1.00 0.00 O ATOM 446 CG2 THR A 84 -23.556 -6.386 -14.393 1.00 0.00 C ATOM 0 H THR A 84 -24.193 -5.414 -12.001 1.00 0.00 H new ATOM 0 HA THR A 84 -25.263 -8.095 -11.841 1.00 0.00 H new ATOM 0 HB THR A 84 -25.604 -6.577 -13.734 1.00 0.00 H new ATOM 0 HG1 THR A 84 -24.223 -9.079 -13.999 1.00 0.00 H new ATOM 0 HG21 THR A 84 -23.822 -6.165 -15.427 1.00 0.00 H new ATOM 0 HG22 THR A 84 -23.396 -5.453 -13.852 1.00 0.00 H new ATOM 0 HG23 THR A 84 -22.642 -6.979 -14.373 1.00 0.00 H new ATOM 454 N ARG A 85 -22.111 -7.825 -11.714 1.00 0.00 N ATOM 455 CA ARG A 85 -20.762 -8.441 -11.500 1.00 0.00 C ATOM 456 C ARG A 85 -20.503 -9.651 -12.414 1.00 0.00 C ATOM 457 O ARG A 85 -19.964 -10.661 -12.003 1.00 0.00 O ATOM 458 CB ARG A 85 -20.701 -8.808 -9.995 1.00 0.00 C ATOM 459 CG ARG A 85 -19.245 -9.046 -9.541 1.00 0.00 C ATOM 460 CD ARG A 85 -19.248 -9.334 -8.035 1.00 0.00 C ATOM 461 NE ARG A 85 -17.835 -9.466 -7.581 1.00 0.00 N ATOM 462 CZ ARG A 85 -17.429 -10.588 -7.064 1.00 0.00 C ATOM 463 NH1 ARG A 85 -17.637 -10.798 -5.798 1.00 0.00 N ATOM 464 NH2 ARG A 85 -16.835 -11.448 -7.836 1.00 0.00 N ATOM 0 H ARG A 85 -22.123 -6.830 -11.491 1.00 0.00 H new ATOM 0 HA ARG A 85 -19.970 -7.741 -11.767 1.00 0.00 H new ATOM 0 HB2 ARG A 85 -21.143 -8.006 -9.404 1.00 0.00 H new ATOM 0 HB3 ARG A 85 -21.294 -9.704 -9.811 1.00 0.00 H new ATOM 0 HG2 ARG A 85 -18.810 -9.884 -10.086 1.00 0.00 H new ATOM 0 HG3 ARG A 85 -18.632 -8.171 -9.759 1.00 0.00 H new ATOM 0 HD2 ARG A 85 -19.746 -8.529 -7.495 1.00 0.00 H new ATOM 0 HD3 ARG A 85 -19.802 -10.249 -7.825 1.00 0.00 H new ATOM 0 HE ARG A 85 -17.190 -8.681 -7.675 1.00 0.00 H new ATOM 0 HH11 ARG A 85 -18.109 -10.091 -5.235 1.00 0.00 H new ATOM 0 HH12 ARG A 85 -17.328 -11.670 -5.368 1.00 0.00 H new ATOM 0 HH21 ARG A 85 -16.696 -11.236 -8.824 1.00 0.00 H new ATOM 0 HH22 ARG A 85 -16.507 -12.335 -7.454 1.00 0.00 H new ATOM 478 N GLN A 86 -20.902 -9.485 -13.648 1.00 0.00 N ATOM 479 CA GLN A 86 -20.752 -10.529 -14.708 1.00 0.00 C ATOM 480 C GLN A 86 -21.711 -11.695 -14.348 1.00 0.00 C ATOM 481 O GLN A 86 -22.804 -11.634 -14.890 1.00 0.00 O ATOM 482 CB GLN A 86 -19.239 -10.983 -14.757 1.00 0.00 C ATOM 483 CG GLN A 86 -18.926 -11.783 -16.046 1.00 0.00 C ATOM 484 CD GLN A 86 -19.725 -13.087 -16.104 1.00 0.00 C ATOM 485 OE1 GLN A 86 -20.567 -13.283 -16.951 1.00 0.00 O ATOM 486 NE2 GLN A 86 -19.499 -14.016 -15.225 1.00 0.00 N ATOM 487 OXT GLN A 86 -21.334 -12.563 -13.575 1.00 0.00 O ATOM 0 H GLN A 86 -21.346 -8.628 -13.979 1.00 0.00 H new ATOM 0 HA GLN A 86 -21.013 -10.158 -15.699 1.00 0.00 H new ATOM 0 HB2 GLN A 86 -18.593 -10.106 -14.706 1.00 0.00 H new ATOM 0 HB3 GLN A 86 -19.014 -11.596 -13.884 1.00 0.00 H new ATOM 0 HG2 GLN A 86 -19.158 -11.173 -16.919 1.00 0.00 H new ATOM 0 HG3 GLN A 86 -17.860 -12.006 -16.087 1.00 0.00 H new ATOM 0 HE21 GLN A 86 -18.794 -13.873 -14.502 1.00 0.00 H new ATOM 0 HE22 GLN A 86 -20.026 -14.888 -15.258 1.00 0.00 H new TER 496 GLN A 86