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= -12.3! C(o=-12!,f=-5.5!) USER MOD Single : A 66 GLN : amide:sc= -0.509 K(o=-0.51,f=0) USER MOD Single : A 71 HIS : no HD1:sc= -0.411 X(o=-0.41,f=-0.077) USER MOD Single : A 76 CYS SG : rot 176:sc= -1.67 USER MOD Single : A 78 HIS : no HE2:sc= -5.32! C(o=-5.3!,f=-15!) USER MOD Single : A 79 SER OG : rot 180:sc= 0 USER MOD Single : A 84 THR OG1 : rot -86:sc= 0.231 USER MOD Single : A 86 GLN : amide:sc= -1.6 K(o=-1.6,f=-4.1) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 59 5.048 2.457 0.923 1.00 0.00 N ATOM 2 CA ALA A 59 3.593 2.157 1.053 1.00 0.00 C ATOM 3 C ALA A 59 2.912 2.402 -0.307 1.00 0.00 C ATOM 4 O ALA A 59 1.850 2.986 -0.398 1.00 0.00 O ATOM 5 CB ALA A 59 2.981 3.071 2.133 1.00 0.00 C ATOM 0 HA ALA A 59 3.444 1.118 1.347 1.00 0.00 H new ATOM 0 HB1 ALA A 59 1.917 2.856 2.232 1.00 0.00 H new ATOM 0 HB2 ALA A 59 3.478 2.891 3.086 1.00 0.00 H new ATOM 0 HB3 ALA A 59 3.115 4.114 1.846 1.00 0.00 H new ATOM 13 N ILE A 60 3.555 1.935 -1.344 1.00 0.00 N ATOM 14 CA ILE A 60 3.019 2.097 -2.740 1.00 0.00 C ATOM 15 C ILE A 60 1.543 1.731 -2.797 1.00 0.00 C ATOM 16 O ILE A 60 0.738 2.446 -3.370 1.00 0.00 O ATOM 17 CB ILE A 60 3.859 1.187 -3.692 1.00 0.00 C ATOM 18 CG1 ILE A 60 5.380 1.516 -3.573 1.00 0.00 C ATOM 19 CG2 ILE A 60 3.413 1.342 -5.168 1.00 0.00 C ATOM 20 CD1 ILE A 60 5.687 3.004 -3.874 1.00 0.00 C ATOM 0 H ILE A 60 4.444 1.439 -1.288 1.00 0.00 H new ATOM 0 HA ILE A 60 3.104 3.137 -3.054 1.00 0.00 H new ATOM 0 HB ILE A 60 3.687 0.156 -3.384 1.00 0.00 H new ATOM 0 HG12 ILE A 60 5.724 1.273 -2.568 1.00 0.00 H new ATOM 0 HG13 ILE A 60 5.941 0.885 -4.263 1.00 0.00 H new ATOM 0 HG21 ILE A 60 4.019 0.694 -5.801 1.00 0.00 H new ATOM 0 HG22 ILE A 60 2.364 1.063 -5.262 1.00 0.00 H new ATOM 0 HG23 ILE A 60 3.542 2.378 -5.480 1.00 0.00 H new ATOM 0 HD11 ILE A 60 6.758 3.181 -3.778 1.00 0.00 H new ATOM 0 HD12 ILE A 60 5.369 3.243 -4.889 1.00 0.00 H new ATOM 0 HD13 ILE A 60 5.150 3.637 -3.167 1.00 0.00 H new ATOM 32 N ILE A 61 1.225 0.630 -2.176 1.00 0.00 N ATOM 33 CA ILE A 61 -0.179 0.173 -2.165 1.00 0.00 C ATOM 34 C ILE A 61 -1.059 0.984 -1.203 1.00 0.00 C ATOM 35 O ILE A 61 -2.062 0.520 -0.702 1.00 0.00 O ATOM 36 CB ILE A 61 -0.221 -1.346 -1.792 1.00 0.00 C ATOM 37 CG1 ILE A 61 0.980 -1.794 -0.920 1.00 0.00 C ATOM 38 CG2 ILE A 61 -0.366 -2.215 -3.065 1.00 0.00 C ATOM 39 CD1 ILE A 61 2.233 -2.159 -1.766 1.00 0.00 C ATOM 0 H ILE A 61 1.882 0.031 -1.677 1.00 0.00 H new ATOM 0 HA ILE A 61 -0.588 0.328 -3.164 1.00 0.00 H new ATOM 0 HB ILE A 61 -1.104 -1.496 -1.171 1.00 0.00 H new ATOM 0 HG12 ILE A 61 1.237 -0.995 -0.224 1.00 0.00 H new ATOM 0 HG13 ILE A 61 0.687 -2.656 -0.321 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -0.393 -3.268 -2.785 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -1.289 -1.953 -3.581 1.00 0.00 H new ATOM 0 HG23 ILE A 61 0.482 -2.037 -3.726 1.00 0.00 H new ATOM 0 HD11 ILE A 61 3.043 -2.465 -1.104 1.00 0.00 H new ATOM 0 HD12 ILE A 61 1.989 -2.977 -2.443 1.00 0.00 H new ATOM 0 HD13 ILE A 61 2.547 -1.290 -2.345 1.00 0.00 H new ATOM 51 N ARG A 62 -0.649 2.201 -0.975 1.00 0.00 N ATOM 52 CA ARG A 62 -1.397 3.113 -0.078 1.00 0.00 C ATOM 53 C ARG A 62 -1.264 4.476 -0.705 1.00 0.00 C ATOM 54 O ARG A 62 -2.248 5.152 -0.929 1.00 0.00 O ATOM 55 CB ARG A 62 -0.767 3.066 1.337 1.00 0.00 C ATOM 56 CG ARG A 62 -1.824 3.402 2.411 1.00 0.00 C ATOM 57 CD ARG A 62 -2.824 2.223 2.540 1.00 0.00 C ATOM 58 NE ARG A 62 -3.879 2.600 3.529 1.00 0.00 N ATOM 59 CZ ARG A 62 -4.035 1.919 4.633 1.00 0.00 C ATOM 60 NH1 ARG A 62 -4.523 0.713 4.578 1.00 0.00 N ATOM 61 NH2 ARG A 62 -3.696 2.469 5.761 1.00 0.00 N ATOM 0 H ARG A 62 0.193 2.606 -1.384 1.00 0.00 H new ATOM 0 HA ARG A 62 -2.446 2.841 0.036 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -0.352 2.076 1.524 1.00 0.00 H new ATOM 0 HB3 ARG A 62 0.059 3.774 1.397 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -1.338 3.587 3.369 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -2.355 4.315 2.141 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -3.274 2.001 1.572 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -2.306 1.321 2.865 1.00 0.00 H new ATOM 0 HE ARG A 62 -4.485 3.399 3.340 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -4.780 0.307 3.678 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -4.648 0.174 5.435 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -3.316 3.416 5.773 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -3.810 1.954 6.634 1.00 0.00 H new ATOM 75 N ILE A 63 -0.061 4.856 -1.004 1.00 0.00 N ATOM 76 CA ILE A 63 0.152 6.164 -1.615 1.00 0.00 C ATOM 77 C ILE A 63 -0.678 6.340 -2.891 1.00 0.00 C ATOM 78 O ILE A 63 -1.425 7.292 -3.019 1.00 0.00 O ATOM 79 CB ILE A 63 1.650 6.247 -1.843 1.00 0.00 C ATOM 80 CG1 ILE A 63 2.286 6.357 -0.416 1.00 0.00 C ATOM 81 CG2 ILE A 63 1.980 7.399 -2.774 1.00 0.00 C ATOM 82 CD1 ILE A 63 3.511 7.248 -0.395 1.00 0.00 C ATOM 0 H ILE A 63 0.783 4.305 -0.846 1.00 0.00 H new ATOM 0 HA ILE A 63 -0.185 6.983 -0.979 1.00 0.00 H new ATOM 0 HB ILE A 63 2.060 5.373 -2.348 1.00 0.00 H new ATOM 0 HG12 ILE A 63 1.544 6.748 0.280 1.00 0.00 H new ATOM 0 HG13 ILE A 63 2.558 5.362 -0.065 1.00 0.00 H new ATOM 0 HG21 ILE A 63 3.058 7.445 -2.928 1.00 0.00 H new ATOM 0 HG22 ILE A 63 1.483 7.246 -3.732 1.00 0.00 H new ATOM 0 HG23 ILE A 63 1.636 8.334 -2.332 1.00 0.00 H new ATOM 0 HD11 ILE A 63 3.913 7.290 0.617 1.00 0.00 H new ATOM 0 HD12 ILE A 63 4.266 6.844 -1.069 1.00 0.00 H new ATOM 0 HD13 ILE A 63 3.236 8.252 -0.718 1.00 0.00 H new ATOM 94 N LEU A 64 -0.540 5.407 -3.798 1.00 0.00 N ATOM 95 CA LEU A 64 -1.327 5.556 -5.058 1.00 0.00 C ATOM 96 C LEU A 64 -2.819 5.384 -4.818 1.00 0.00 C ATOM 97 O LEU A 64 -3.637 5.958 -5.512 1.00 0.00 O ATOM 98 CB LEU A 64 -0.867 4.505 -6.113 1.00 0.00 C ATOM 99 CG LEU A 64 0.579 4.745 -6.680 1.00 0.00 C ATOM 100 CD1 LEU A 64 0.735 6.172 -7.261 1.00 0.00 C ATOM 101 CD2 LEU A 64 1.683 4.496 -5.635 1.00 0.00 C ATOM 0 H LEU A 64 0.056 4.582 -3.729 1.00 0.00 H new ATOM 0 HA LEU A 64 -1.146 6.565 -5.428 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -0.907 3.514 -5.662 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -1.574 4.507 -6.942 1.00 0.00 H new ATOM 0 HG LEU A 64 0.703 4.014 -7.479 1.00 0.00 H new ATOM 0 HD11 LEU A 64 1.748 6.300 -7.643 1.00 0.00 H new ATOM 0 HD12 LEU A 64 0.020 6.315 -8.071 1.00 0.00 H new ATOM 0 HD13 LEU A 64 0.547 6.906 -6.478 1.00 0.00 H new ATOM 0 HD21 LEU A 64 2.659 4.678 -6.086 1.00 0.00 H new ATOM 0 HD22 LEU A 64 1.543 5.170 -4.790 1.00 0.00 H new ATOM 0 HD23 LEU A 64 1.630 3.464 -5.289 1.00 0.00 H new ATOM 113 N GLN A 65 -3.134 4.616 -3.814 1.00 0.00 N ATOM 114 CA GLN A 65 -4.559 4.354 -3.485 1.00 0.00 C ATOM 115 C GLN A 65 -5.271 5.655 -3.169 1.00 0.00 C ATOM 116 O GLN A 65 -6.469 5.766 -3.341 1.00 0.00 O ATOM 117 CB GLN A 65 -4.563 3.358 -2.307 1.00 0.00 C ATOM 118 CG GLN A 65 -4.192 1.920 -2.813 1.00 0.00 C ATOM 119 CD GLN A 65 -3.003 1.923 -3.786 1.00 0.00 C ATOM 120 OE1 GLN A 65 -3.102 1.499 -4.917 1.00 0.00 O ATOM 121 NE2 GLN A 65 -1.860 2.400 -3.403 1.00 0.00 N ATOM 0 H GLN A 65 -2.459 4.156 -3.203 1.00 0.00 H new ATOM 0 HA GLN A 65 -5.103 3.920 -4.324 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.851 3.679 -1.547 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -5.546 3.344 -1.837 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -3.954 1.288 -1.957 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -5.058 1.478 -3.305 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -1.750 2.763 -2.456 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -1.070 2.412 -4.049 1.00 0.00 H new ATOM 130 N GLN A 66 -4.521 6.624 -2.727 1.00 0.00 N ATOM 131 CA GLN A 66 -5.141 7.917 -2.404 1.00 0.00 C ATOM 132 C GLN A 66 -5.636 8.549 -3.691 1.00 0.00 C ATOM 133 O GLN A 66 -6.579 9.307 -3.671 1.00 0.00 O ATOM 134 CB GLN A 66 -4.091 8.784 -1.750 1.00 0.00 C ATOM 135 CG GLN A 66 -3.651 8.237 -0.368 1.00 0.00 C ATOM 136 CD GLN A 66 -2.696 9.251 0.275 1.00 0.00 C ATOM 137 OE1 GLN A 66 -2.718 9.482 1.466 1.00 0.00 O ATOM 138 NE2 GLN A 66 -1.834 9.893 -0.461 1.00 0.00 N ATOM 0 H GLN A 66 -3.513 6.569 -2.579 1.00 0.00 H new ATOM 0 HA GLN A 66 -5.986 7.798 -1.725 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -3.222 8.853 -2.404 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -4.481 9.795 -1.630 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -4.520 8.077 0.270 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -3.158 7.272 -0.482 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -1.792 9.720 -1.465 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -1.201 10.569 -0.033 1.00 0.00 H new ATOM 147 N LEU A 67 -4.996 8.220 -4.778 1.00 0.00 N ATOM 148 CA LEU A 67 -5.410 8.784 -6.083 1.00 0.00 C ATOM 149 C LEU A 67 -6.490 7.867 -6.619 1.00 0.00 C ATOM 150 O LEU A 67 -7.516 8.311 -7.098 1.00 0.00 O ATOM 151 CB LEU A 67 -4.233 8.819 -7.075 1.00 0.00 C ATOM 152 CG LEU A 67 -3.185 9.846 -6.586 1.00 0.00 C ATOM 153 CD1 LEU A 67 -2.125 9.174 -5.693 1.00 0.00 C ATOM 154 CD2 LEU A 67 -2.529 10.512 -7.806 1.00 0.00 C ATOM 0 H LEU A 67 -4.201 7.582 -4.814 1.00 0.00 H new ATOM 0 HA LEU A 67 -5.762 9.808 -5.959 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -3.781 7.831 -7.156 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.588 9.089 -8.069 1.00 0.00 H new ATOM 0 HG LEU A 67 -3.683 10.605 -5.983 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -1.401 9.919 -5.364 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -2.610 8.730 -4.824 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -1.613 8.396 -6.259 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -1.789 11.238 -7.470 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -2.041 9.752 -8.417 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -3.291 11.019 -8.398 1.00 0.00 H new ATOM 166 N LEU A 68 -6.238 6.588 -6.511 1.00 0.00 N ATOM 167 CA LEU A 68 -7.262 5.618 -7.024 1.00 0.00 C ATOM 168 C LEU A 68 -8.561 5.865 -6.291 1.00 0.00 C ATOM 169 O LEU A 68 -9.625 5.626 -6.830 1.00 0.00 O ATOM 170 CB LEU A 68 -6.835 4.161 -6.767 1.00 0.00 C ATOM 171 CG LEU A 68 -5.408 3.925 -7.261 1.00 0.00 C ATOM 172 CD1 LEU A 68 -5.053 2.436 -7.098 1.00 0.00 C ATOM 173 CD2 LEU A 68 -5.232 4.340 -8.742 1.00 0.00 C ATOM 0 H LEU A 68 -5.397 6.179 -6.104 1.00 0.00 H new ATOM 0 HA LEU A 68 -7.371 5.766 -8.098 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -6.898 3.940 -5.701 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -7.519 3.481 -7.275 1.00 0.00 H new ATOM 0 HG LEU A 68 -4.739 4.543 -6.662 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -4.036 2.264 -7.449 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -5.126 2.158 -6.047 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -5.746 1.831 -7.682 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -4.203 4.155 -9.052 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -5.909 3.757 -9.366 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -5.459 5.400 -8.852 1.00 0.00 H new ATOM 185 N PHE A 69 -8.419 6.335 -5.077 1.00 0.00 N ATOM 186 CA PHE A 69 -9.627 6.626 -4.255 1.00 0.00 C ATOM 187 C PHE A 69 -10.622 7.391 -5.118 1.00 0.00 C ATOM 188 O PHE A 69 -11.792 7.080 -5.173 1.00 0.00 O ATOM 189 CB PHE A 69 -9.206 7.458 -3.027 1.00 0.00 C ATOM 190 CG PHE A 69 -10.439 7.831 -2.190 1.00 0.00 C ATOM 191 CD1 PHE A 69 -11.037 6.889 -1.375 1.00 0.00 C ATOM 192 CD2 PHE A 69 -10.963 9.111 -2.240 1.00 0.00 C ATOM 193 CE1 PHE A 69 -12.143 7.222 -0.621 1.00 0.00 C ATOM 194 CE2 PHE A 69 -12.068 9.444 -1.487 1.00 0.00 C ATOM 195 CZ PHE A 69 -12.658 8.499 -0.678 1.00 0.00 C ATOM 0 H PHE A 69 -7.525 6.528 -4.625 1.00 0.00 H new ATOM 0 HA PHE A 69 -10.095 5.706 -3.905 1.00 0.00 H new ATOM 0 HB2 PHE A 69 -8.502 6.890 -2.418 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -8.690 8.362 -3.351 1.00 0.00 H new ATOM 0 HD1 PHE A 69 -10.636 5.887 -1.328 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -10.502 9.854 -2.874 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -12.606 6.481 0.014 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -12.471 10.445 -1.531 1.00 0.00 H new ATOM 0 HZ PHE A 69 -13.525 8.759 -0.088 1.00 0.00 H new ATOM 205 N ILE A 70 -10.108 8.371 -5.788 1.00 0.00 N ATOM 206 CA ILE A 70 -10.958 9.201 -6.663 1.00 0.00 C ATOM 207 C ILE A 70 -11.481 8.483 -7.889 1.00 0.00 C ATOM 208 O ILE A 70 -12.666 8.469 -8.155 1.00 0.00 O ATOM 209 CB ILE A 70 -10.136 10.435 -7.045 1.00 0.00 C ATOM 210 CG1 ILE A 70 -9.924 11.226 -5.735 1.00 0.00 C ATOM 211 CG2 ILE A 70 -10.894 11.349 -8.051 1.00 0.00 C ATOM 212 CD1 ILE A 70 -8.593 10.901 -5.045 1.00 0.00 C ATOM 0 H ILE A 70 -9.123 8.635 -5.766 1.00 0.00 H new ATOM 0 HA ILE A 70 -11.860 9.472 -6.115 1.00 0.00 H new ATOM 0 HB ILE A 70 -9.204 10.127 -7.519 1.00 0.00 H new ATOM 0 HG12 ILE A 70 -9.963 12.294 -5.952 1.00 0.00 H new ATOM 0 HG13 ILE A 70 -10.744 11.010 -5.050 1.00 0.00 H new ATOM 0 HG21 ILE A 70 -10.275 12.213 -8.295 1.00 0.00 H new ATOM 0 HG22 ILE A 70 -11.110 10.788 -8.960 1.00 0.00 H new ATOM 0 HG23 ILE A 70 -11.828 11.687 -7.603 1.00 0.00 H new ATOM 0 HD11 ILE A 70 -8.504 11.489 -4.131 1.00 0.00 H new ATOM 0 HD12 ILE A 70 -8.561 9.840 -4.799 1.00 0.00 H new ATOM 0 HD13 ILE A 70 -7.768 11.144 -5.714 1.00 0.00 H new ATOM 224 N HIS A 71 -10.588 7.883 -8.610 1.00 0.00 N ATOM 225 CA HIS A 71 -11.018 7.161 -9.853 1.00 0.00 C ATOM 226 C HIS A 71 -11.911 5.956 -9.594 1.00 0.00 C ATOM 227 O HIS A 71 -12.699 5.576 -10.440 1.00 0.00 O ATOM 228 CB HIS A 71 -9.769 6.696 -10.624 1.00 0.00 C ATOM 229 CG HIS A 71 -8.852 7.885 -10.941 1.00 0.00 C ATOM 230 ND1 HIS A 71 -7.640 7.710 -11.370 1.00 0.00 N ATOM 231 CD2 HIS A 71 -9.125 9.229 -10.833 1.00 0.00 C ATOM 232 CE1 HIS A 71 -7.230 8.944 -11.504 1.00 0.00 C ATOM 233 NE2 HIS A 71 -8.068 9.901 -11.200 1.00 0.00 N ATOM 0 H HIS A 71 -9.589 7.854 -8.406 1.00 0.00 H new ATOM 0 HA HIS A 71 -11.610 7.871 -10.430 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -9.225 5.958 -10.034 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -10.069 6.205 -11.550 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -10.059 9.657 -10.500 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -6.233 9.166 -11.854 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -7.931 10.911 -11.239 1.00 0.00 H new ATOM 241 N PHE A 72 -11.788 5.389 -8.429 1.00 0.00 N ATOM 242 CA PHE A 72 -12.594 4.206 -8.081 1.00 0.00 C ATOM 243 C PHE A 72 -13.843 4.676 -7.381 1.00 0.00 C ATOM 244 O PHE A 72 -14.903 4.125 -7.606 1.00 0.00 O ATOM 245 CB PHE A 72 -11.747 3.303 -7.169 1.00 0.00 C ATOM 246 CG PHE A 72 -12.471 1.970 -6.916 1.00 0.00 C ATOM 247 CD1 PHE A 72 -12.284 0.902 -7.773 1.00 0.00 C ATOM 248 CD2 PHE A 72 -13.312 1.817 -5.831 1.00 0.00 C ATOM 249 CE1 PHE A 72 -12.925 -0.300 -7.552 1.00 0.00 C ATOM 250 CE2 PHE A 72 -13.955 0.614 -5.605 1.00 0.00 C ATOM 251 CZ PHE A 72 -13.761 -0.446 -6.467 1.00 0.00 C ATOM 0 H PHE A 72 -11.152 5.705 -7.697 1.00 0.00 H new ATOM 0 HA PHE A 72 -12.884 3.638 -8.965 1.00 0.00 H new ATOM 0 HB2 PHE A 72 -10.777 3.116 -7.630 1.00 0.00 H new ATOM 0 HB3 PHE A 72 -11.557 3.807 -6.221 1.00 0.00 H new ATOM 0 HD1 PHE A 72 -11.629 1.009 -8.625 1.00 0.00 H new ATOM 0 HD2 PHE A 72 -13.469 2.644 -5.154 1.00 0.00 H new ATOM 0 HE1 PHE A 72 -12.771 -1.126 -8.230 1.00 0.00 H new ATOM 0 HE2 PHE A 72 -14.610 0.504 -4.753 1.00 0.00 H new ATOM 0 HZ PHE A 72 -14.263 -1.386 -6.292 1.00 0.00 H new ATOM 261 N ARG A 73 -13.707 5.690 -6.557 1.00 0.00 N ATOM 262 CA ARG A 73 -14.944 6.128 -5.870 1.00 0.00 C ATOM 263 C ARG A 73 -15.847 6.812 -6.884 1.00 0.00 C ATOM 264 O ARG A 73 -17.052 6.670 -6.828 1.00 0.00 O ATOM 265 CB ARG A 73 -14.600 7.083 -4.713 1.00 0.00 C ATOM 266 CG ARG A 73 -15.848 7.182 -3.813 1.00 0.00 C ATOM 267 CD ARG A 73 -15.482 7.884 -2.507 1.00 0.00 C ATOM 268 NE ARG A 73 -16.573 7.604 -1.524 1.00 0.00 N ATOM 269 CZ ARG A 73 -17.429 8.526 -1.175 1.00 0.00 C ATOM 270 NH1 ARG A 73 -16.986 9.713 -0.887 1.00 0.00 N ATOM 271 NH2 ARG A 73 -18.696 8.224 -1.125 1.00 0.00 N ATOM 0 H ARG A 73 -12.849 6.199 -6.345 1.00 0.00 H new ATOM 0 HA ARG A 73 -15.461 5.266 -5.448 1.00 0.00 H new ATOM 0 HB2 ARG A 73 -13.747 6.709 -4.147 1.00 0.00 H new ATOM 0 HB3 ARG A 73 -14.323 8.065 -5.095 1.00 0.00 H new ATOM 0 HG2 ARG A 73 -16.636 7.733 -4.326 1.00 0.00 H new ATOM 0 HG3 ARG A 73 -16.239 6.186 -3.605 1.00 0.00 H new ATOM 0 HD2 ARG A 73 -14.525 7.521 -2.132 1.00 0.00 H new ATOM 0 HD3 ARG A 73 -15.375 8.957 -2.666 1.00 0.00 H new ATOM 0 HE ARG A 73 -16.650 6.672 -1.117 1.00 0.00 H new ATOM 0 HH11 ARG A 73 -15.986 9.910 -0.936 1.00 0.00 H new ATOM 0 HH12 ARG A 73 -17.638 10.448 -0.612 1.00 0.00 H new ATOM 0 HH21 ARG A 73 -19.005 7.280 -1.357 1.00 0.00 H new ATOM 0 HH22 ARG A 73 -19.379 8.932 -0.854 1.00 0.00 H new ATOM 285 N ILE A 74 -15.249 7.542 -7.785 1.00 0.00 N ATOM 286 CA ILE A 74 -16.067 8.232 -8.818 1.00 0.00 C ATOM 287 C ILE A 74 -16.400 7.177 -9.875 1.00 0.00 C ATOM 288 O ILE A 74 -17.531 7.032 -10.293 1.00 0.00 O ATOM 289 CB ILE A 74 -15.253 9.393 -9.448 1.00 0.00 C ATOM 290 CG1 ILE A 74 -14.998 10.454 -8.342 1.00 0.00 C ATOM 291 CG2 ILE A 74 -16.040 10.013 -10.634 1.00 0.00 C ATOM 292 CD1 ILE A 74 -14.248 11.671 -8.909 1.00 0.00 C ATOM 0 H ILE A 74 -14.242 7.689 -7.850 1.00 0.00 H new ATOM 0 HA ILE A 74 -16.974 8.661 -8.392 1.00 0.00 H new ATOM 0 HB ILE A 74 -14.302 9.027 -9.836 1.00 0.00 H new ATOM 0 HG12 ILE A 74 -15.948 10.775 -7.914 1.00 0.00 H new ATOM 0 HG13 ILE A 74 -14.418 10.009 -7.533 1.00 0.00 H new ATOM 0 HG21 ILE A 74 -15.460 10.827 -11.069 1.00 0.00 H new ATOM 0 HG22 ILE A 74 -16.219 9.249 -11.391 1.00 0.00 H new ATOM 0 HG23 ILE A 74 -16.994 10.399 -10.275 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -14.082 12.399 -8.115 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -13.288 11.351 -9.314 1.00 0.00 H new ATOM 0 HD13 ILE A 74 -14.842 12.128 -9.701 1.00 0.00 H new ATOM 304 N GLY A 75 -15.397 6.446 -10.286 1.00 0.00 N ATOM 305 CA GLY A 75 -15.615 5.389 -11.322 1.00 0.00 C ATOM 306 C GLY A 75 -16.724 4.410 -10.953 1.00 0.00 C ATOM 307 O GLY A 75 -17.630 4.179 -11.731 1.00 0.00 O ATOM 0 H GLY A 75 -14.438 6.534 -9.951 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -15.859 5.865 -12.272 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -14.687 4.838 -11.471 1.00 0.00 H new ATOM 311 N CYS A 76 -16.643 3.860 -9.770 1.00 0.00 N ATOM 312 CA CYS A 76 -17.683 2.881 -9.330 1.00 0.00 C ATOM 313 C CYS A 76 -19.067 3.448 -9.054 1.00 0.00 C ATOM 314 O CYS A 76 -19.972 2.742 -8.650 1.00 0.00 O ATOM 315 CB CYS A 76 -17.159 2.177 -8.087 1.00 0.00 C ATOM 316 SG CYS A 76 -15.655 1.190 -8.283 1.00 0.00 S ATOM 0 H CYS A 76 -15.905 4.045 -9.091 1.00 0.00 H new ATOM 0 HA CYS A 76 -17.839 2.206 -10.171 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -16.974 2.931 -7.322 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -17.946 1.525 -7.708 1.00 0.00 H new ATOM 0 HG CYS A 76 -15.289 0.723 -7.126 1.00 0.00 H new ATOM 322 N ARG A 77 -19.197 4.709 -9.295 1.00 0.00 N ATOM 323 CA ARG A 77 -20.509 5.387 -9.065 1.00 0.00 C ATOM 324 C ARG A 77 -21.434 5.017 -10.221 1.00 0.00 C ATOM 325 O ARG A 77 -22.628 4.903 -10.052 1.00 0.00 O ATOM 326 CB ARG A 77 -20.239 6.923 -8.984 1.00 0.00 C ATOM 327 CG ARG A 77 -21.437 7.778 -8.452 1.00 0.00 C ATOM 328 CD ARG A 77 -22.535 8.014 -9.513 1.00 0.00 C ATOM 329 NE ARG A 77 -23.514 9.007 -8.965 1.00 0.00 N ATOM 330 CZ ARG A 77 -24.667 8.616 -8.495 1.00 0.00 C ATOM 331 NH1 ARG A 77 -25.641 8.401 -9.332 1.00 0.00 N ATOM 332 NH2 ARG A 77 -24.803 8.457 -7.209 1.00 0.00 N ATOM 0 H ARG A 77 -18.453 5.313 -9.644 1.00 0.00 H new ATOM 0 HA ARG A 77 -20.989 5.077 -8.137 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -19.377 7.092 -8.339 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -19.969 7.282 -9.977 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -21.876 7.278 -7.589 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -21.062 8.741 -8.106 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -22.095 8.386 -10.438 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -23.038 7.077 -9.753 1.00 0.00 H new ATOM 0 HE ARG A 77 -23.277 9.999 -8.959 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -25.494 8.539 -10.332 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -26.551 8.095 -8.988 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -24.015 8.638 -6.587 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -25.697 8.152 -6.825 1.00 0.00 H new ATOM 346 N HIS A 78 -20.842 4.818 -11.371 1.00 0.00 N ATOM 347 CA HIS A 78 -21.618 4.455 -12.599 1.00 0.00 C ATOM 348 C HIS A 78 -22.659 3.360 -12.294 1.00 0.00 C ATOM 349 O HIS A 78 -23.774 3.408 -12.777 1.00 0.00 O ATOM 350 CB HIS A 78 -20.617 3.963 -13.690 1.00 0.00 C ATOM 351 CG HIS A 78 -20.360 2.460 -13.534 1.00 0.00 C ATOM 352 ND1 HIS A 78 -20.933 1.564 -14.285 1.00 0.00 N ATOM 353 CD2 HIS A 78 -19.549 1.859 -12.615 1.00 0.00 C ATOM 354 CE1 HIS A 78 -20.448 0.458 -13.789 1.00 0.00 C ATOM 355 NE2 HIS A 78 -19.616 0.568 -12.788 1.00 0.00 N ATOM 0 H HIS A 78 -19.835 4.893 -11.515 1.00 0.00 H new ATOM 0 HA HIS A 78 -22.160 5.331 -12.956 1.00 0.00 H new ATOM 0 HB2 HIS A 78 -21.019 4.170 -14.682 1.00 0.00 H new ATOM 0 HB3 HIS A 78 -19.678 4.510 -13.606 1.00 0.00 H new ATOM 0 HD1 HIS A 78 -21.588 1.692 -15.057 1.00 0.00 H new ATOM 0 HD2 HIS A 78 -18.953 2.366 -11.871 1.00 0.00 H new ATOM 0 HE1 HIS A 78 -20.723 -0.507 -14.189 1.00 0.00 H new ATOM 363 N SER A 79 -22.211 2.419 -11.492 1.00 0.00 N ATOM 364 CA SER A 79 -23.037 1.245 -11.049 1.00 0.00 C ATOM 365 C SER A 79 -22.127 0.215 -10.327 1.00 0.00 C ATOM 366 O SER A 79 -22.066 -0.946 -10.690 1.00 0.00 O ATOM 367 CB SER A 79 -23.715 0.567 -12.287 1.00 0.00 C ATOM 368 OG SER A 79 -24.687 -0.300 -11.715 1.00 0.00 O ATOM 0 H SER A 79 -21.265 2.418 -11.111 1.00 0.00 H new ATOM 0 HA SER A 79 -23.812 1.592 -10.365 1.00 0.00 H new ATOM 0 HB2 SER A 79 -24.176 1.305 -12.944 1.00 0.00 H new ATOM 0 HB3 SER A 79 -22.991 0.015 -12.886 1.00 0.00 H new ATOM 0 HG SER A 79 -25.166 -0.770 -12.429 1.00 0.00 H new ATOM 374 N ARG A 80 -21.421 0.676 -9.323 1.00 0.00 N ATOM 375 CA ARG A 80 -20.493 -0.199 -8.513 1.00 0.00 C ATOM 376 C ARG A 80 -19.781 -1.327 -9.300 1.00 0.00 C ATOM 377 O ARG A 80 -19.569 -2.418 -8.811 1.00 0.00 O ATOM 378 CB ARG A 80 -21.336 -0.785 -7.345 1.00 0.00 C ATOM 379 CG ARG A 80 -20.441 -1.596 -6.357 1.00 0.00 C ATOM 380 CD ARG A 80 -20.823 -1.322 -4.899 1.00 0.00 C ATOM 381 NE ARG A 80 -20.243 0.001 -4.510 1.00 0.00 N ATOM 382 CZ ARG A 80 -20.938 1.097 -4.626 1.00 0.00 C ATOM 383 NH1 ARG A 80 -21.753 1.409 -3.658 1.00 0.00 N ATOM 384 NH2 ARG A 80 -20.792 1.835 -5.695 1.00 0.00 N ATOM 0 H ARG A 80 -21.445 1.649 -9.017 1.00 0.00 H new ATOM 0 HA ARG A 80 -19.668 0.424 -8.166 1.00 0.00 H new ATOM 0 HB2 ARG A 80 -21.833 0.024 -6.810 1.00 0.00 H new ATOM 0 HB3 ARG A 80 -22.118 -1.430 -7.745 1.00 0.00 H new ATOM 0 HG2 ARG A 80 -20.540 -2.661 -6.566 1.00 0.00 H new ATOM 0 HG3 ARG A 80 -19.394 -1.336 -6.515 1.00 0.00 H new ATOM 0 HD2 ARG A 80 -21.907 -1.311 -4.785 1.00 0.00 H new ATOM 0 HD3 ARG A 80 -20.442 -2.111 -4.250 1.00 0.00 H new ATOM 0 HE ARG A 80 -19.290 0.046 -4.149 1.00 0.00 H new ATOM 0 HH11 ARG A 80 -21.832 0.802 -2.842 1.00 0.00 H new ATOM 0 HH12 ARG A 80 -22.312 2.260 -3.716 1.00 0.00 H new ATOM 0 HH21 ARG A 80 -20.140 1.550 -6.426 1.00 0.00 H new ATOM 0 HH22 ARG A 80 -21.330 2.695 -5.798 1.00 0.00 H new ATOM 398 N ILE A 81 -19.421 -1.017 -10.516 1.00 0.00 N ATOM 399 CA ILE A 81 -18.724 -1.985 -11.418 1.00 0.00 C ATOM 400 C ILE A 81 -19.346 -3.401 -11.274 1.00 0.00 C ATOM 401 O ILE A 81 -18.698 -4.419 -11.118 1.00 0.00 O ATOM 402 CB ILE A 81 -17.238 -1.955 -11.030 1.00 0.00 C ATOM 403 CG1 ILE A 81 -16.652 -0.506 -10.956 1.00 0.00 C ATOM 404 CG2 ILE A 81 -16.496 -2.758 -12.093 1.00 0.00 C ATOM 405 CD1 ILE A 81 -16.464 0.148 -12.346 1.00 0.00 C ATOM 0 H ILE A 81 -19.586 -0.103 -10.937 1.00 0.00 H new ATOM 0 HA ILE A 81 -18.836 -1.714 -12.468 1.00 0.00 H new ATOM 0 HB ILE A 81 -17.120 -2.375 -10.031 1.00 0.00 H new ATOM 0 HG12 ILE A 81 -17.315 0.117 -10.355 1.00 0.00 H new ATOM 0 HG13 ILE A 81 -15.691 -0.536 -10.443 1.00 0.00 H new ATOM 0 HG21 ILE A 81 -15.430 -2.768 -11.864 1.00 0.00 H new ATOM 0 HG22 ILE A 81 -16.874 -3.780 -12.107 1.00 0.00 H new ATOM 0 HG23 ILE A 81 -16.652 -2.300 -13.070 1.00 0.00 H new ATOM 0 HD11 ILE A 81 -16.055 1.151 -12.224 1.00 0.00 H new ATOM 0 HD12 ILE A 81 -15.778 -0.454 -12.942 1.00 0.00 H new ATOM 0 HD13 ILE A 81 -17.427 0.208 -12.853 1.00 0.00 H new ATOM 417 N GLY A 82 -20.641 -3.382 -11.340 1.00 0.00 N ATOM 418 CA GLY A 82 -21.464 -4.627 -11.228 1.00 0.00 C ATOM 419 C GLY A 82 -22.591 -4.696 -12.260 1.00 0.00 C ATOM 420 O GLY A 82 -23.600 -5.340 -12.060 1.00 0.00 O ATOM 0 H GLY A 82 -21.188 -2.531 -11.471 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -20.816 -5.496 -11.347 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -21.892 -4.684 -10.227 1.00 0.00 H new ATOM 424 N VAL A 83 -22.368 -4.027 -13.355 1.00 0.00 N ATOM 425 CA VAL A 83 -23.350 -3.968 -14.482 1.00 0.00 C ATOM 426 C VAL A 83 -23.897 -5.328 -14.993 1.00 0.00 C ATOM 427 O VAL A 83 -25.023 -5.387 -15.440 1.00 0.00 O ATOM 428 CB VAL A 83 -22.633 -3.175 -15.606 1.00 0.00 C ATOM 429 CG1 VAL A 83 -21.408 -3.944 -16.158 1.00 0.00 C ATOM 430 CG2 VAL A 83 -23.600 -2.827 -16.741 1.00 0.00 C ATOM 0 H VAL A 83 -21.513 -3.497 -13.524 1.00 0.00 H new ATOM 0 HA VAL A 83 -24.261 -3.487 -14.125 1.00 0.00 H new ATOM 0 HB VAL A 83 -22.273 -2.247 -15.162 1.00 0.00 H new ATOM 0 HG11 VAL A 83 -20.933 -3.356 -16.943 1.00 0.00 H new ATOM 0 HG12 VAL A 83 -20.694 -4.118 -15.353 1.00 0.00 H new ATOM 0 HG13 VAL A 83 -21.733 -4.900 -16.567 1.00 0.00 H new ATOM 0 HG21 VAL A 83 -23.069 -2.271 -17.514 1.00 0.00 H new ATOM 0 HG22 VAL A 83 -24.006 -3.744 -17.167 1.00 0.00 H new ATOM 0 HG23 VAL A 83 -24.415 -2.217 -16.351 1.00 0.00 H new ATOM 440 N THR A 84 -23.069 -6.335 -14.913 1.00 0.00 N ATOM 441 CA THR A 84 -23.343 -7.765 -15.337 1.00 0.00 C ATOM 442 C THR A 84 -21.989 -8.365 -15.701 1.00 0.00 C ATOM 443 O THR A 84 -21.507 -9.301 -15.092 1.00 0.00 O ATOM 444 CB THR A 84 -24.238 -7.896 -16.623 1.00 0.00 C ATOM 445 OG1 THR A 84 -23.978 -6.732 -17.397 1.00 0.00 O ATOM 446 CG2 THR A 84 -25.759 -8.002 -16.359 1.00 0.00 C ATOM 0 H THR A 84 -22.127 -6.220 -14.538 1.00 0.00 H new ATOM 0 HA THR A 84 -23.869 -8.256 -14.518 1.00 0.00 H new ATOM 0 HB THR A 84 -23.979 -8.830 -17.121 1.00 0.00 H new ATOM 0 HG1 THR A 84 -24.567 -6.006 -17.104 1.00 0.00 H new ATOM 0 HG21 THR A 84 -26.288 -8.088 -17.308 1.00 0.00 H new ATOM 0 HG22 THR A 84 -25.962 -8.882 -15.749 1.00 0.00 H new ATOM 0 HG23 THR A 84 -26.100 -7.110 -15.834 1.00 0.00 H new ATOM 454 N ARG A 85 -21.415 -7.789 -16.719 1.00 0.00 N ATOM 455 CA ARG A 85 -20.080 -8.243 -17.211 1.00 0.00 C ATOM 456 C ARG A 85 -18.963 -7.882 -16.211 1.00 0.00 C ATOM 457 O ARG A 85 -18.161 -7.001 -16.445 1.00 0.00 O ATOM 458 CB ARG A 85 -19.819 -7.576 -18.578 1.00 0.00 C ATOM 459 CG ARG A 85 -20.866 -8.068 -19.601 1.00 0.00 C ATOM 460 CD ARG A 85 -20.578 -7.428 -20.966 1.00 0.00 C ATOM 461 NE ARG A 85 -20.720 -5.946 -20.828 1.00 0.00 N ATOM 462 CZ ARG A 85 -21.659 -5.327 -21.484 1.00 0.00 C ATOM 463 NH1 ARG A 85 -22.844 -5.241 -20.952 1.00 0.00 N ATOM 464 NH2 ARG A 85 -21.374 -4.821 -22.648 1.00 0.00 N ATOM 0 H ARG A 85 -21.819 -7.011 -17.240 1.00 0.00 H new ATOM 0 HA ARG A 85 -20.080 -9.328 -17.314 1.00 0.00 H new ATOM 0 HB2 ARG A 85 -19.872 -6.492 -18.481 1.00 0.00 H new ATOM 0 HB3 ARG A 85 -18.814 -7.817 -18.926 1.00 0.00 H new ATOM 0 HG2 ARG A 85 -20.831 -9.155 -19.681 1.00 0.00 H new ATOM 0 HG3 ARG A 85 -21.870 -7.805 -19.267 1.00 0.00 H new ATOM 0 HD2 ARG A 85 -19.573 -7.684 -21.301 1.00 0.00 H new ATOM 0 HD3 ARG A 85 -21.271 -7.808 -21.717 1.00 0.00 H new ATOM 0 HE ARG A 85 -20.086 -5.423 -20.224 1.00 0.00 H new ATOM 0 HH11 ARG A 85 -23.023 -5.655 -20.037 1.00 0.00 H new ATOM 0 HH12 ARG A 85 -23.593 -4.760 -21.450 1.00 0.00 H new ATOM 0 HH21 ARG A 85 -20.432 -4.914 -23.028 1.00 0.00 H new ATOM 0 HH22 ARG A 85 -22.093 -4.331 -23.181 1.00 0.00 H new ATOM 478 N GLN A 86 -18.958 -8.584 -15.109 1.00 0.00 N ATOM 479 CA GLN A 86 -17.937 -8.364 -14.037 1.00 0.00 C ATOM 480 C GLN A 86 -17.356 -9.726 -13.602 1.00 0.00 C ATOM 481 O GLN A 86 -18.140 -10.662 -13.585 1.00 0.00 O ATOM 482 CB GLN A 86 -18.634 -7.648 -12.850 1.00 0.00 C ATOM 483 CG GLN A 86 -17.639 -7.326 -11.698 1.00 0.00 C ATOM 484 CD GLN A 86 -16.550 -6.342 -12.156 1.00 0.00 C ATOM 485 OE1 GLN A 86 -16.572 -5.811 -13.247 1.00 0.00 O ATOM 486 NE2 GLN A 86 -15.563 -6.058 -11.360 1.00 0.00 N ATOM 487 OXT GLN A 86 -16.169 -9.755 -13.313 1.00 0.00 O ATOM 0 H GLN A 86 -19.634 -9.319 -14.900 1.00 0.00 H new ATOM 0 HA GLN A 86 -17.115 -7.745 -14.397 1.00 0.00 H new ATOM 0 HB2 GLN A 86 -19.092 -6.724 -13.202 1.00 0.00 H new ATOM 0 HB3 GLN A 86 -19.438 -8.277 -12.469 1.00 0.00 H new ATOM 0 HG2 GLN A 86 -18.183 -6.902 -10.854 1.00 0.00 H new ATOM 0 HG3 GLN A 86 -17.175 -8.248 -11.348 1.00 0.00 H new ATOM 0 HE21 GLN A 86 -15.514 -6.487 -10.436 1.00 0.00 H new ATOM 0 HE22 GLN A 86 -14.838 -5.406 -11.659 1.00 0.00 H new TER 496 GLN A 86