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 Set 1.1: A 78 HIS : no HE2:sc= -3.97 K(o=-4.2,f=-4.8!) USER MOD Set 1.2: A 79 SER OG : rot 98:sc= -0.184 USER MOD Single : A 65 GLN : amide:sc= -11.2! C(o=-11!,f=-3.2!) USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 71 HIS : no HD1:sc= -0.519 X(o=-0.52,f=-0.1) USER MOD Single : A 76 CYS SG : rot 180:sc= 0 USER MOD Single : A 84 THR OG1 : rot 92:sc= 0.178 USER MOD Single : A 86 GLN : amide:sc= -0.538 K(o=-0.54,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 59 5.617 4.828 1.714 1.00 0.00 N ATOM 2 CA ALA A 59 4.414 3.944 1.681 1.00 0.00 C ATOM 3 C ALA A 59 3.747 4.056 0.297 1.00 0.00 C ATOM 4 O ALA A 59 2.549 4.241 0.176 1.00 0.00 O ATOM 5 CB ALA A 59 3.427 4.380 2.787 1.00 0.00 C ATOM 0 HA ALA A 59 4.705 2.908 1.857 1.00 0.00 H new ATOM 0 HB1 ALA A 59 2.548 3.736 2.765 1.00 0.00 H new ATOM 0 HB2 ALA A 59 3.912 4.299 3.760 1.00 0.00 H new ATOM 0 HB3 ALA A 59 3.124 5.413 2.618 1.00 0.00 H new ATOM 13 N ILE A 60 4.554 3.942 -0.726 1.00 0.00 N ATOM 14 CA ILE A 60 4.033 4.035 -2.134 1.00 0.00 C ATOM 15 C ILE A 60 2.747 3.249 -2.295 1.00 0.00 C ATOM 16 O ILE A 60 1.788 3.742 -2.867 1.00 0.00 O ATOM 17 CB ILE A 60 5.118 3.497 -3.110 1.00 0.00 C ATOM 18 CG1 ILE A 60 6.471 4.247 -2.905 1.00 0.00 C ATOM 19 CG2 ILE A 60 4.650 3.660 -4.582 1.00 0.00 C ATOM 20 CD1 ILE A 60 6.328 5.784 -3.055 1.00 0.00 C ATOM 0 H ILE A 60 5.559 3.787 -0.651 1.00 0.00 H new ATOM 0 HA ILE A 60 3.813 5.078 -2.362 1.00 0.00 H new ATOM 0 HB ILE A 60 5.268 2.439 -2.895 1.00 0.00 H new ATOM 0 HG12 ILE A 60 6.863 4.017 -1.914 1.00 0.00 H new ATOM 0 HG13 ILE A 60 7.199 3.881 -3.629 1.00 0.00 H new ATOM 0 HG21 ILE A 60 5.420 3.279 -5.253 1.00 0.00 H new ATOM 0 HG22 ILE A 60 3.727 3.101 -4.734 1.00 0.00 H new ATOM 0 HG23 ILE A 60 4.474 4.715 -4.793 1.00 0.00 H new ATOM 0 HD11 ILE A 60 7.298 6.256 -2.903 1.00 0.00 H new ATOM 0 HD12 ILE A 60 5.963 6.020 -4.055 1.00 0.00 H new ATOM 0 HD13 ILE A 60 5.622 6.158 -2.313 1.00 0.00 H new ATOM 32 N ILE A 61 2.747 2.059 -1.763 1.00 0.00 N ATOM 33 CA ILE A 61 1.543 1.205 -1.869 1.00 0.00 C ATOM 34 C ILE A 61 0.322 1.685 -1.068 1.00 0.00 C ATOM 35 O ILE A 61 -0.604 0.946 -0.815 1.00 0.00 O ATOM 36 CB ILE A 61 1.915 -0.251 -1.446 1.00 0.00 C ATOM 37 CG1 ILE A 61 3.111 -0.328 -0.458 1.00 0.00 C ATOM 38 CG2 ILE A 61 2.140 -1.127 -2.708 1.00 0.00 C ATOM 39 CD1 ILE A 61 4.488 -0.345 -1.178 1.00 0.00 C ATOM 0 H ILE A 61 3.532 1.645 -1.260 1.00 0.00 H new ATOM 0 HA ILE A 61 1.232 1.257 -2.912 1.00 0.00 H new ATOM 0 HB ILE A 61 1.069 -0.650 -0.886 1.00 0.00 H new ATOM 0 HG12 ILE A 61 3.071 0.524 0.220 1.00 0.00 H new ATOM 0 HG13 ILE A 61 3.014 -1.226 0.153 1.00 0.00 H new ATOM 0 HG21 ILE A 61 2.399 -2.142 -2.405 1.00 0.00 H new ATOM 0 HG22 ILE A 61 1.227 -1.148 -3.304 1.00 0.00 H new ATOM 0 HG23 ILE A 61 2.952 -0.707 -3.302 1.00 0.00 H new ATOM 0 HD11 ILE A 61 5.285 -0.399 -0.437 1.00 0.00 H new ATOM 0 HD12 ILE A 61 4.544 -1.212 -1.836 1.00 0.00 H new ATOM 0 HD13 ILE A 61 4.602 0.565 -1.767 1.00 0.00 H new ATOM 51 N ARG A 62 0.354 2.928 -0.691 1.00 0.00 N ATOM 52 CA ARG A 62 -0.755 3.558 0.076 1.00 0.00 C ATOM 53 C ARG A 62 -0.881 4.976 -0.403 1.00 0.00 C ATOM 54 O ARG A 62 -1.975 5.475 -0.581 1.00 0.00 O ATOM 55 CB ARG A 62 -0.469 3.541 1.603 1.00 0.00 C ATOM 56 CG ARG A 62 -1.065 2.253 2.216 1.00 0.00 C ATOM 57 CD ARG A 62 -0.986 2.326 3.755 1.00 0.00 C ATOM 58 NE ARG A 62 -1.803 1.209 4.320 1.00 0.00 N ATOM 59 CZ ARG A 62 -2.317 1.312 5.513 1.00 0.00 C ATOM 60 NH1 ARG A 62 -3.482 1.878 5.648 1.00 0.00 N ATOM 61 NH2 ARG A 62 -1.649 0.843 6.527 1.00 0.00 N ATOM 0 H ARG A 62 1.132 3.557 -0.890 1.00 0.00 H new ATOM 0 HA ARG A 62 -1.678 3.001 -0.086 1.00 0.00 H new ATOM 0 HB2 ARG A 62 0.605 3.582 1.785 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -0.906 4.420 2.077 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -2.102 2.134 1.900 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -0.520 1.381 1.855 1.00 0.00 H new ATOM 0 HD2 ARG A 62 0.049 2.245 4.086 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -1.360 3.287 4.109 1.00 0.00 H new ATOM 0 HE ARG A 62 -1.959 0.364 3.770 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -3.975 2.231 4.828 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -3.901 1.968 6.574 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -0.740 0.404 6.380 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -2.035 0.914 7.469 1.00 0.00 H new ATOM 75 N ILE A 63 0.235 5.594 -0.622 1.00 0.00 N ATOM 76 CA ILE A 63 0.222 6.978 -1.089 1.00 0.00 C ATOM 77 C ILE A 63 -0.526 7.116 -2.419 1.00 0.00 C ATOM 78 O ILE A 63 -1.329 8.015 -2.578 1.00 0.00 O ATOM 79 CB ILE A 63 1.700 7.367 -1.139 1.00 0.00 C ATOM 80 CG1 ILE A 63 2.143 7.531 0.354 1.00 0.00 C ATOM 81 CG2 ILE A 63 1.931 8.588 -2.016 1.00 0.00 C ATOM 82 CD1 ILE A 63 3.113 8.681 0.540 1.00 0.00 C ATOM 0 H ILE A 63 1.161 5.187 -0.493 1.00 0.00 H new ATOM 0 HA ILE A 63 -0.326 7.656 -0.435 1.00 0.00 H new ATOM 0 HB ILE A 63 2.319 6.607 -1.616 1.00 0.00 H new ATOM 0 HG12 ILE A 63 1.263 7.696 0.976 1.00 0.00 H new ATOM 0 HG13 ILE A 63 2.608 6.607 0.697 1.00 0.00 H new ATOM 0 HG21 ILE A 63 2.993 8.833 -2.026 1.00 0.00 H new ATOM 0 HG22 ILE A 63 1.598 8.375 -3.032 1.00 0.00 H new ATOM 0 HG23 ILE A 63 1.368 9.433 -1.620 1.00 0.00 H new ATOM 0 HD11 ILE A 63 3.392 8.756 1.591 1.00 0.00 H new ATOM 0 HD12 ILE A 63 4.005 8.505 -0.060 1.00 0.00 H new ATOM 0 HD13 ILE A 63 2.640 9.611 0.223 1.00 0.00 H new ATOM 94 N LEU A 64 -0.260 6.227 -3.339 1.00 0.00 N ATOM 95 CA LEU A 64 -0.971 6.334 -4.652 1.00 0.00 C ATOM 96 C LEU A 64 -2.392 5.768 -4.591 1.00 0.00 C ATOM 97 O LEU A 64 -3.316 6.242 -5.228 1.00 0.00 O ATOM 98 CB LEU A 64 -0.161 5.570 -5.729 1.00 0.00 C ATOM 99 CG LEU A 64 1.312 6.063 -5.770 1.00 0.00 C ATOM 100 CD1 LEU A 64 2.071 5.280 -6.861 1.00 0.00 C ATOM 101 CD2 LEU A 64 1.381 7.577 -6.101 1.00 0.00 C ATOM 0 H LEU A 64 0.398 5.453 -3.247 1.00 0.00 H new ATOM 0 HA LEU A 64 -1.050 7.392 -4.903 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -0.185 4.501 -5.517 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -0.623 5.712 -6.706 1.00 0.00 H new ATOM 0 HG LEU A 64 1.762 5.898 -4.791 1.00 0.00 H new ATOM 0 HD11 LEU A 64 3.106 5.619 -6.898 1.00 0.00 H new ATOM 0 HD12 LEU A 64 2.045 4.215 -6.629 1.00 0.00 H new ATOM 0 HD13 LEU A 64 1.598 5.452 -7.828 1.00 0.00 H new ATOM 0 HD21 LEU A 64 2.423 7.897 -6.124 1.00 0.00 H new ATOM 0 HD22 LEU A 64 0.924 7.758 -7.074 1.00 0.00 H new ATOM 0 HD23 LEU A 64 0.845 8.141 -5.338 1.00 0.00 H new ATOM 113 N GLN A 65 -2.510 4.759 -3.780 1.00 0.00 N ATOM 114 CA GLN A 65 -3.806 4.052 -3.590 1.00 0.00 C ATOM 115 C GLN A 65 -4.983 4.958 -3.267 1.00 0.00 C ATOM 116 O GLN A 65 -6.109 4.630 -3.585 1.00 0.00 O ATOM 117 CB GLN A 65 -3.562 3.014 -2.484 1.00 0.00 C ATOM 118 CG GLN A 65 -2.737 1.803 -3.031 1.00 0.00 C ATOM 119 CD GLN A 65 -1.535 2.232 -3.885 1.00 0.00 C ATOM 120 OE1 GLN A 65 -1.470 1.941 -5.058 1.00 0.00 O ATOM 121 NE2 GLN A 65 -0.562 2.925 -3.373 1.00 0.00 N ATOM 0 H GLN A 65 -1.741 4.383 -3.225 1.00 0.00 H new ATOM 0 HA GLN A 65 -4.104 3.590 -4.531 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.028 3.478 -1.655 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -4.516 2.662 -2.092 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -2.384 1.203 -2.192 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -3.390 1.165 -3.627 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -0.586 3.187 -2.387 1.00 0.00 H new ATOM 0 HE22 GLN A 65 0.225 3.207 -3.957 1.00 0.00 H new ATOM 130 N GLN A 66 -4.718 6.076 -2.663 1.00 0.00 N ATOM 131 CA GLN A 66 -5.811 7.008 -2.312 1.00 0.00 C ATOM 132 C GLN A 66 -6.402 7.693 -3.546 1.00 0.00 C ATOM 133 O GLN A 66 -7.571 8.017 -3.601 1.00 0.00 O ATOM 134 CB GLN A 66 -5.232 8.029 -1.356 1.00 0.00 C ATOM 135 CG GLN A 66 -4.833 7.354 -0.032 1.00 0.00 C ATOM 136 CD GLN A 66 -4.594 8.451 0.998 1.00 0.00 C ATOM 137 OE1 GLN A 66 -5.437 8.713 1.828 1.00 0.00 O ATOM 138 NE2 GLN A 66 -3.485 9.127 0.997 1.00 0.00 N ATOM 0 H GLN A 66 -3.783 6.385 -2.396 1.00 0.00 H new ATOM 0 HA GLN A 66 -6.632 6.459 -1.852 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -4.361 8.506 -1.806 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -5.963 8.815 -1.166 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -5.620 6.679 0.305 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -3.933 6.753 -0.166 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -2.763 8.921 0.306 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -3.336 9.863 1.687 1.00 0.00 H new ATOM 147 N LEU A 67 -5.561 7.879 -4.521 1.00 0.00 N ATOM 148 CA LEU A 67 -6.008 8.544 -5.771 1.00 0.00 C ATOM 149 C LEU A 67 -6.744 7.509 -6.580 1.00 0.00 C ATOM 150 O LEU A 67 -7.796 7.746 -7.145 1.00 0.00 O ATOM 151 CB LEU A 67 -4.799 9.064 -6.552 1.00 0.00 C ATOM 152 CG LEU A 67 -4.118 10.204 -5.750 1.00 0.00 C ATOM 153 CD1 LEU A 67 -3.130 9.668 -4.689 1.00 0.00 C ATOM 154 CD2 LEU A 67 -3.395 11.136 -6.722 1.00 0.00 C ATOM 0 H LEU A 67 -4.581 7.598 -4.505 1.00 0.00 H new ATOM 0 HA LEU A 67 -6.652 9.395 -5.551 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -4.090 8.255 -6.728 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -5.114 9.430 -7.529 1.00 0.00 H new ATOM 0 HG LEU A 67 -4.894 10.748 -5.212 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -2.680 10.505 -4.155 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -3.664 9.032 -3.983 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -2.348 9.088 -5.180 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -2.914 11.940 -6.165 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -2.641 10.574 -7.272 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -4.114 11.560 -7.423 1.00 0.00 H new ATOM 166 N LEU A 68 -6.143 6.354 -6.593 1.00 0.00 N ATOM 167 CA LEU A 68 -6.757 5.236 -7.358 1.00 0.00 C ATOM 168 C LEU A 68 -8.068 4.898 -6.680 1.00 0.00 C ATOM 169 O LEU A 68 -9.045 4.583 -7.327 1.00 0.00 O ATOM 170 CB LEU A 68 -5.827 4.003 -7.330 1.00 0.00 C ATOM 171 CG LEU A 68 -4.372 4.374 -7.730 1.00 0.00 C ATOM 172 CD1 LEU A 68 -3.498 3.108 -7.696 1.00 0.00 C ATOM 173 CD2 LEU A 68 -4.317 4.988 -9.144 1.00 0.00 C ATOM 0 H LEU A 68 -5.268 6.137 -6.116 1.00 0.00 H new ATOM 0 HA LEU A 68 -6.915 5.522 -8.398 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -5.830 3.567 -6.331 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -6.209 3.243 -8.011 1.00 0.00 H new ATOM 0 HG LEU A 68 -4.001 5.113 -7.020 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -2.476 3.364 -7.976 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -3.504 2.688 -6.690 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -3.894 2.374 -8.398 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -3.285 5.236 -9.393 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -4.702 4.270 -9.868 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -4.925 5.893 -9.172 1.00 0.00 H new ATOM 185 N PHE A 69 -8.032 4.990 -5.379 1.00 0.00 N ATOM 186 CA PHE A 69 -9.249 4.688 -4.572 1.00 0.00 C ATOM 187 C PHE A 69 -10.392 5.503 -5.138 1.00 0.00 C ATOM 188 O PHE A 69 -11.453 4.993 -5.432 1.00 0.00 O ATOM 189 CB PHE A 69 -8.981 5.058 -3.095 1.00 0.00 C ATOM 190 CG PHE A 69 -10.270 4.980 -2.263 1.00 0.00 C ATOM 191 CD1 PHE A 69 -10.878 3.768 -1.996 1.00 0.00 C ATOM 192 CD2 PHE A 69 -10.836 6.140 -1.769 1.00 0.00 C ATOM 193 CE1 PHE A 69 -12.036 3.719 -1.245 1.00 0.00 C ATOM 194 CE2 PHE A 69 -11.990 6.091 -1.021 1.00 0.00 C ATOM 195 CZ PHE A 69 -12.590 4.882 -0.758 1.00 0.00 C ATOM 0 H PHE A 69 -7.211 5.262 -4.839 1.00 0.00 H new ATOM 0 HA PHE A 69 -9.502 3.629 -4.615 1.00 0.00 H new ATOM 0 HB2 PHE A 69 -8.234 4.383 -2.678 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -8.568 6.065 -3.038 1.00 0.00 H new ATOM 0 HD1 PHE A 69 -10.445 2.855 -2.377 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -10.369 7.092 -1.972 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -12.507 2.769 -1.040 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -12.425 7.003 -0.640 1.00 0.00 H new ATOM 0 HZ PHE A 69 -13.495 4.844 -0.170 1.00 0.00 H new ATOM 205 N ILE A 70 -10.121 6.760 -5.290 1.00 0.00 N ATOM 206 CA ILE A 70 -11.145 7.683 -5.835 1.00 0.00 C ATOM 207 C ILE A 70 -11.429 7.437 -7.314 1.00 0.00 C ATOM 208 O ILE A 70 -12.570 7.392 -7.735 1.00 0.00 O ATOM 209 CB ILE A 70 -10.645 9.103 -5.558 1.00 0.00 C ATOM 210 CG1 ILE A 70 -10.653 9.189 -3.994 1.00 0.00 C ATOM 211 CG2 ILE A 70 -11.606 10.138 -6.182 1.00 0.00 C ATOM 212 CD1 ILE A 70 -10.721 10.608 -3.520 1.00 0.00 C ATOM 0 H ILE A 70 -9.227 7.193 -5.059 1.00 0.00 H new ATOM 0 HA ILE A 70 -12.106 7.517 -5.349 1.00 0.00 H new ATOM 0 HB ILE A 70 -9.663 9.311 -5.983 1.00 0.00 H new ATOM 0 HG12 ILE A 70 -11.505 8.633 -3.603 1.00 0.00 H new ATOM 0 HG13 ILE A 70 -9.755 8.715 -3.598 1.00 0.00 H new ATOM 0 HG21 ILE A 70 -11.239 11.144 -5.978 1.00 0.00 H new ATOM 0 HG22 ILE A 70 -11.658 9.982 -7.260 1.00 0.00 H new ATOM 0 HG23 ILE A 70 -12.599 10.019 -5.749 1.00 0.00 H new ATOM 0 HD11 ILE A 70 -10.725 10.628 -2.430 1.00 0.00 H new ATOM 0 HD12 ILE A 70 -9.855 11.157 -3.890 1.00 0.00 H new ATOM 0 HD13 ILE A 70 -11.633 11.073 -3.894 1.00 0.00 H new ATOM 224 N HIS A 71 -10.377 7.269 -8.062 1.00 0.00 N ATOM 225 CA HIS A 71 -10.545 7.031 -9.530 1.00 0.00 C ATOM 226 C HIS A 71 -11.124 5.658 -9.837 1.00 0.00 C ATOM 227 O HIS A 71 -11.573 5.411 -10.938 1.00 0.00 O ATOM 228 CB HIS A 71 -9.178 7.187 -10.219 1.00 0.00 C ATOM 229 CG HIS A 71 -8.630 8.608 -10.023 1.00 0.00 C ATOM 230 ND1 HIS A 71 -7.473 8.951 -10.497 1.00 0.00 N ATOM 231 CD2 HIS A 71 -9.207 9.674 -9.371 1.00 0.00 C ATOM 232 CE1 HIS A 71 -7.389 10.199 -10.117 1.00 0.00 C ATOM 233 NE2 HIS A 71 -8.394 10.694 -9.439 1.00 0.00 N ATOM 0 H HIS A 71 -9.413 7.285 -7.729 1.00 0.00 H new ATOM 0 HA HIS A 71 -11.255 7.766 -9.909 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -8.475 6.461 -9.811 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -9.275 6.973 -11.283 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -10.171 9.668 -8.884 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -6.523 10.799 -10.353 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -8.512 11.634 -9.061 1.00 0.00 H new ATOM 241 N PHE A 72 -11.096 4.800 -8.860 1.00 0.00 N ATOM 242 CA PHE A 72 -11.632 3.428 -9.020 1.00 0.00 C ATOM 243 C PHE A 72 -13.042 3.445 -8.440 1.00 0.00 C ATOM 244 O PHE A 72 -13.954 2.856 -8.981 1.00 0.00 O ATOM 245 CB PHE A 72 -10.722 2.455 -8.252 1.00 0.00 C ATOM 246 CG PHE A 72 -11.269 1.020 -8.262 1.00 0.00 C ATOM 247 CD1 PHE A 72 -11.784 0.447 -9.411 1.00 0.00 C ATOM 248 CD2 PHE A 72 -11.248 0.282 -7.093 1.00 0.00 C ATOM 249 CE1 PHE A 72 -12.269 -0.842 -9.389 1.00 0.00 C ATOM 250 CE2 PHE A 72 -11.733 -1.008 -7.070 1.00 0.00 C ATOM 251 CZ PHE A 72 -12.244 -1.570 -8.219 1.00 0.00 C ATOM 0 H PHE A 72 -10.714 5.000 -7.936 1.00 0.00 H new ATOM 0 HA PHE A 72 -11.662 3.107 -10.061 1.00 0.00 H new ATOM 0 HB2 PHE A 72 -9.726 2.466 -8.695 1.00 0.00 H new ATOM 0 HB3 PHE A 72 -10.617 2.795 -7.222 1.00 0.00 H new ATOM 0 HD1 PHE A 72 -11.806 1.013 -10.330 1.00 0.00 H new ATOM 0 HD2 PHE A 72 -10.848 0.720 -6.190 1.00 0.00 H new ATOM 0 HE1 PHE A 72 -12.669 -1.283 -10.290 1.00 0.00 H new ATOM 0 HE2 PHE A 72 -11.712 -1.577 -6.152 1.00 0.00 H new ATOM 0 HZ PHE A 72 -12.625 -2.580 -8.203 1.00 0.00 H new ATOM 261 N ARG A 73 -13.159 4.144 -7.342 1.00 0.00 N ATOM 262 CA ARG A 73 -14.471 4.257 -6.652 1.00 0.00 C ATOM 263 C ARG A 73 -15.447 5.024 -7.539 1.00 0.00 C ATOM 264 O ARG A 73 -16.447 4.490 -7.987 1.00 0.00 O ATOM 265 CB ARG A 73 -14.326 5.024 -5.297 1.00 0.00 C ATOM 266 CG ARG A 73 -15.726 5.213 -4.630 1.00 0.00 C ATOM 267 CD ARG A 73 -15.709 6.374 -3.608 1.00 0.00 C ATOM 268 NE ARG A 73 -14.980 5.971 -2.367 1.00 0.00 N ATOM 269 CZ ARG A 73 -15.554 6.161 -1.210 1.00 0.00 C ATOM 270 NH1 ARG A 73 -16.588 5.428 -0.904 1.00 0.00 N ATOM 271 NH2 ARG A 73 -15.078 7.072 -0.412 1.00 0.00 N ATOM 0 H ARG A 73 -12.393 4.645 -6.892 1.00 0.00 H new ATOM 0 HA ARG A 73 -14.839 3.250 -6.455 1.00 0.00 H new ATOM 0 HB2 ARG A 73 -13.668 4.471 -4.627 1.00 0.00 H new ATOM 0 HB3 ARG A 73 -13.863 5.996 -5.469 1.00 0.00 H new ATOM 0 HG2 ARG A 73 -16.473 5.413 -5.398 1.00 0.00 H new ATOM 0 HG3 ARG A 73 -16.021 4.290 -4.131 1.00 0.00 H new ATOM 0 HD2 ARG A 73 -15.230 7.248 -4.050 1.00 0.00 H new ATOM 0 HD3 ARG A 73 -16.730 6.662 -3.359 1.00 0.00 H new ATOM 0 HE ARG A 73 -14.050 5.555 -2.423 1.00 0.00 H new ATOM 0 HH11 ARG A 73 -16.929 4.727 -1.562 1.00 0.00 H new ATOM 0 HH12 ARG A 73 -17.056 5.555 -0.007 1.00 0.00 H new ATOM 0 HH21 ARG A 73 -14.268 7.625 -0.694 1.00 0.00 H new ATOM 0 HH22 ARG A 73 -15.514 7.233 0.496 1.00 0.00 H new ATOM 285 N ILE A 74 -15.120 6.269 -7.775 1.00 0.00 N ATOM 286 CA ILE A 74 -16.002 7.125 -8.621 1.00 0.00 C ATOM 287 C ILE A 74 -16.365 6.453 -9.952 1.00 0.00 C ATOM 288 O ILE A 74 -17.454 6.655 -10.460 1.00 0.00 O ATOM 289 CB ILE A 74 -15.267 8.486 -8.847 1.00 0.00 C ATOM 290 CG1 ILE A 74 -15.088 9.183 -7.451 1.00 0.00 C ATOM 291 CG2 ILE A 74 -16.092 9.398 -9.785 1.00 0.00 C ATOM 292 CD1 ILE A 74 -14.498 10.602 -7.597 1.00 0.00 C ATOM 0 H ILE A 74 -14.282 6.728 -7.419 1.00 0.00 H new ATOM 0 HA ILE A 74 -16.951 7.287 -8.109 1.00 0.00 H new ATOM 0 HB ILE A 74 -14.297 8.309 -9.312 1.00 0.00 H new ATOM 0 HG12 ILE A 74 -16.052 9.239 -6.945 1.00 0.00 H new ATOM 0 HG13 ILE A 74 -14.433 8.579 -6.823 1.00 0.00 H new ATOM 0 HG21 ILE A 74 -15.565 10.341 -9.931 1.00 0.00 H new ATOM 0 HG22 ILE A 74 -16.226 8.904 -10.747 1.00 0.00 H new ATOM 0 HG23 ILE A 74 -17.067 9.592 -9.338 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -14.388 11.054 -6.611 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -13.522 10.543 -8.080 1.00 0.00 H new ATOM 0 HD13 ILE A 74 -15.166 11.213 -8.204 1.00 0.00 H new ATOM 304 N GLY A 75 -15.485 5.665 -10.507 1.00 0.00 N ATOM 305 CA GLY A 75 -15.863 5.019 -11.814 1.00 0.00 C ATOM 306 C GLY A 75 -17.029 4.025 -11.702 1.00 0.00 C ATOM 307 O GLY A 75 -17.669 3.713 -12.688 1.00 0.00 O ATOM 0 H GLY A 75 -14.560 5.442 -10.140 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -16.129 5.797 -12.529 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -14.993 4.500 -12.217 1.00 0.00 H new ATOM 311 N CYS A 76 -17.285 3.554 -10.512 1.00 0.00 N ATOM 312 CA CYS A 76 -18.403 2.574 -10.296 1.00 0.00 C ATOM 313 C CYS A 76 -19.650 3.228 -9.705 1.00 0.00 C ATOM 314 O CYS A 76 -20.648 2.578 -9.463 1.00 0.00 O ATOM 315 CB CYS A 76 -17.890 1.480 -9.357 1.00 0.00 C ATOM 316 SG CYS A 76 -16.559 0.419 -9.973 1.00 0.00 S ATOM 0 H CYS A 76 -16.767 3.804 -9.670 1.00 0.00 H new ATOM 0 HA CYS A 76 -18.699 2.162 -11.261 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -17.545 1.957 -8.440 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -18.733 0.843 -9.088 1.00 0.00 H new ATOM 0 HG CYS A 76 -16.239 -0.450 -9.060 1.00 0.00 H new ATOM 322 N ARG A 77 -19.524 4.507 -9.535 1.00 0.00 N ATOM 323 CA ARG A 77 -20.588 5.381 -8.956 1.00 0.00 C ATOM 324 C ARG A 77 -21.750 5.512 -9.915 1.00 0.00 C ATOM 325 O ARG A 77 -22.879 5.246 -9.557 1.00 0.00 O ATOM 326 CB ARG A 77 -19.943 6.766 -8.647 1.00 0.00 C ATOM 327 CG ARG A 77 -20.261 7.334 -7.236 1.00 0.00 C ATOM 328 CD ARG A 77 -21.730 7.779 -7.061 1.00 0.00 C ATOM 329 NE ARG A 77 -21.806 8.731 -5.897 1.00 0.00 N ATOM 330 CZ ARG A 77 -21.660 8.330 -4.661 1.00 0.00 C ATOM 331 NH1 ARG A 77 -20.501 7.901 -4.250 1.00 0.00 N ATOM 332 NH2 ARG A 77 -22.686 8.377 -3.864 1.00 0.00 N ATOM 0 H ARG A 77 -18.677 5.016 -9.788 1.00 0.00 H new ATOM 0 HA ARG A 77 -20.986 4.947 -8.039 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -18.862 6.679 -8.753 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -20.280 7.483 -9.396 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -20.029 6.576 -6.488 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -19.608 8.184 -7.041 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -22.090 8.262 -7.969 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -22.369 6.914 -6.885 1.00 0.00 H new ATOM 0 HE ARG A 77 -21.977 9.720 -6.078 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -19.709 7.878 -4.892 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -20.386 7.588 -3.286 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -23.583 8.722 -4.207 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -22.594 8.069 -2.896 1.00 0.00 H new ATOM 346 N HIS A 78 -21.425 5.905 -11.112 1.00 0.00 N ATOM 347 CA HIS A 78 -22.441 6.101 -12.197 1.00 0.00 C ATOM 348 C HIS A 78 -23.611 5.092 -12.174 1.00 0.00 C ATOM 349 O HIS A 78 -24.727 5.412 -12.537 1.00 0.00 O ATOM 350 CB HIS A 78 -21.701 6.019 -13.532 1.00 0.00 C ATOM 351 CG HIS A 78 -21.309 4.570 -13.836 1.00 0.00 C ATOM 352 ND1 HIS A 78 -21.655 3.980 -14.942 1.00 0.00 N ATOM 353 CD2 HIS A 78 -20.580 3.715 -13.048 1.00 0.00 C ATOM 354 CE1 HIS A 78 -21.123 2.797 -14.781 1.00 0.00 C ATOM 355 NE2 HIS A 78 -20.466 2.575 -13.670 1.00 0.00 N ATOM 0 H HIS A 78 -20.467 6.107 -11.398 1.00 0.00 H new ATOM 0 HA HIS A 78 -22.910 7.072 -12.041 1.00 0.00 H new ATOM 0 HB2 HIS A 78 -22.334 6.407 -14.330 1.00 0.00 H new ATOM 0 HB3 HIS A 78 -20.809 6.645 -13.500 1.00 0.00 H new ATOM 0 HD1 HIS A 78 -22.197 4.343 -15.726 1.00 0.00 H new ATOM 0 HD2 HIS A 78 -20.170 3.947 -12.076 1.00 0.00 H new ATOM 0 HE1 HIS A 78 -21.222 2.031 -15.536 1.00 0.00 H new ATOM 363 N SER A 79 -23.323 3.886 -11.765 1.00 0.00 N ATOM 364 CA SER A 79 -24.361 2.829 -11.695 1.00 0.00 C ATOM 365 C SER A 79 -24.104 1.883 -10.507 1.00 0.00 C ATOM 366 O SER A 79 -24.496 0.732 -10.516 1.00 0.00 O ATOM 367 CB SER A 79 -24.306 2.126 -13.035 1.00 0.00 C ATOM 368 OG SER A 79 -24.765 3.082 -13.991 1.00 0.00 O ATOM 0 H SER A 79 -22.393 3.588 -11.472 1.00 0.00 H new ATOM 0 HA SER A 79 -25.358 3.233 -11.517 1.00 0.00 H new ATOM 0 HB2 SER A 79 -23.292 1.799 -13.264 1.00 0.00 H new ATOM 0 HB3 SER A 79 -24.936 1.237 -13.037 1.00 0.00 H new ATOM 0 HG SER A 79 -23.995 3.505 -14.426 1.00 0.00 H new ATOM 374 N ARG A 80 -23.436 2.440 -9.528 1.00 0.00 N ATOM 375 CA ARG A 80 -23.059 1.739 -8.256 1.00 0.00 C ATOM 376 C ARG A 80 -22.705 0.246 -8.475 1.00 0.00 C ATOM 377 O ARG A 80 -23.240 -0.652 -7.851 1.00 0.00 O ATOM 378 CB ARG A 80 -24.257 1.910 -7.270 1.00 0.00 C ATOM 379 CG ARG A 80 -23.867 1.517 -5.816 1.00 0.00 C ATOM 380 CD ARG A 80 -25.133 1.556 -4.920 1.00 0.00 C ATOM 381 NE ARG A 80 -24.778 1.019 -3.568 1.00 0.00 N ATOM 382 CZ ARG A 80 -25.694 0.843 -2.650 1.00 0.00 C ATOM 383 NH1 ARG A 80 -26.763 0.150 -2.927 1.00 0.00 N ATOM 384 NH2 ARG A 80 -25.508 1.368 -1.472 1.00 0.00 N ATOM 0 H ARG A 80 -23.118 3.409 -9.561 1.00 0.00 H new ATOM 0 HA ARG A 80 -22.152 2.183 -7.846 1.00 0.00 H new ATOM 0 HB2 ARG A 80 -24.598 2.945 -7.288 1.00 0.00 H new ATOM 0 HB3 ARG A 80 -25.092 1.293 -7.602 1.00 0.00 H new ATOM 0 HG2 ARG A 80 -23.427 0.520 -5.802 1.00 0.00 H new ATOM 0 HG3 ARG A 80 -23.113 2.203 -5.431 1.00 0.00 H new ATOM 0 HD2 ARG A 80 -25.506 2.577 -4.836 1.00 0.00 H new ATOM 0 HD3 ARG A 80 -25.930 0.961 -5.366 1.00 0.00 H new ATOM 0 HE ARG A 80 -23.807 0.787 -3.359 1.00 0.00 H new ATOM 0 HH11 ARG A 80 -26.883 -0.253 -3.856 1.00 0.00 H new ATOM 0 HH12 ARG A 80 -27.479 0.011 -2.214 1.00 0.00 H new ATOM 0 HH21 ARG A 80 -24.661 1.904 -1.280 1.00 0.00 H new ATOM 0 HH22 ARG A 80 -26.209 1.243 -0.742 1.00 0.00 H new ATOM 398 N ILE A 81 -21.780 0.016 -9.366 1.00 0.00 N ATOM 399 CA ILE A 81 -21.341 -1.398 -9.682 1.00 0.00 C ATOM 400 C ILE A 81 -21.026 -2.236 -8.438 1.00 0.00 C ATOM 401 O ILE A 81 -21.021 -3.452 -8.460 1.00 0.00 O ATOM 402 CB ILE A 81 -20.088 -1.316 -10.649 1.00 0.00 C ATOM 403 CG1 ILE A 81 -20.507 -0.999 -12.113 1.00 0.00 C ATOM 404 CG2 ILE A 81 -19.270 -2.643 -10.675 1.00 0.00 C ATOM 405 CD1 ILE A 81 -21.431 0.221 -12.208 1.00 0.00 C ATOM 0 H ILE A 81 -21.300 0.742 -9.898 1.00 0.00 H new ATOM 0 HA ILE A 81 -22.171 -1.914 -10.164 1.00 0.00 H new ATOM 0 HB ILE A 81 -19.472 -0.511 -10.249 1.00 0.00 H new ATOM 0 HG12 ILE A 81 -19.614 -0.822 -12.713 1.00 0.00 H new ATOM 0 HG13 ILE A 81 -21.011 -1.866 -12.539 1.00 0.00 H new ATOM 0 HG21 ILE A 81 -18.423 -2.535 -11.352 1.00 0.00 H new ATOM 0 HG22 ILE A 81 -18.907 -2.866 -9.672 1.00 0.00 H new ATOM 0 HG23 ILE A 81 -19.908 -3.457 -11.019 1.00 0.00 H new ATOM 0 HD11 ILE A 81 -21.693 0.398 -13.251 1.00 0.00 H new ATOM 0 HD12 ILE A 81 -22.338 0.036 -11.632 1.00 0.00 H new ATOM 0 HD13 ILE A 81 -20.920 1.097 -11.808 1.00 0.00 H new ATOM 417 N GLY A 82 -20.778 -1.549 -7.365 1.00 0.00 N ATOM 418 CA GLY A 82 -20.453 -2.229 -6.076 1.00 0.00 C ATOM 419 C GLY A 82 -21.514 -3.271 -5.742 1.00 0.00 C ATOM 420 O GLY A 82 -21.222 -4.313 -5.186 1.00 0.00 O ATOM 0 H GLY A 82 -20.785 -0.530 -7.320 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -19.475 -2.706 -6.146 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -20.392 -1.493 -5.274 1.00 0.00 H new ATOM 424 N VAL A 83 -22.722 -2.956 -6.119 1.00 0.00 N ATOM 425 CA VAL A 83 -23.872 -3.868 -5.863 1.00 0.00 C ATOM 426 C VAL A 83 -23.620 -5.279 -6.415 1.00 0.00 C ATOM 427 O VAL A 83 -24.199 -6.240 -5.948 1.00 0.00 O ATOM 428 CB VAL A 83 -25.115 -3.202 -6.507 1.00 0.00 C ATOM 429 CG1 VAL A 83 -26.351 -4.069 -6.291 1.00 0.00 C ATOM 430 CG2 VAL A 83 -25.376 -1.832 -5.834 1.00 0.00 C ATOM 0 H VAL A 83 -22.965 -2.091 -6.602 1.00 0.00 H new ATOM 0 HA VAL A 83 -24.024 -4.007 -4.793 1.00 0.00 H new ATOM 0 HB VAL A 83 -24.924 -3.080 -7.573 1.00 0.00 H new ATOM 0 HG11 VAL A 83 -27.216 -3.589 -6.748 1.00 0.00 H new ATOM 0 HG12 VAL A 83 -26.194 -5.046 -6.748 1.00 0.00 H new ATOM 0 HG13 VAL A 83 -26.527 -4.192 -5.222 1.00 0.00 H new ATOM 0 HG21 VAL A 83 -26.250 -1.365 -6.287 1.00 0.00 H new ATOM 0 HG22 VAL A 83 -25.554 -1.978 -4.769 1.00 0.00 H new ATOM 0 HG23 VAL A 83 -24.508 -1.188 -5.972 1.00 0.00 H new ATOM 440 N THR A 84 -22.768 -5.364 -7.395 1.00 0.00 N ATOM 441 CA THR A 84 -22.457 -6.693 -7.995 1.00 0.00 C ATOM 442 C THR A 84 -21.688 -7.601 -7.014 1.00 0.00 C ATOM 443 O THR A 84 -21.712 -8.810 -7.163 1.00 0.00 O ATOM 444 CB THR A 84 -21.644 -6.437 -9.281 1.00 0.00 C ATOM 445 OG1 THR A 84 -22.490 -5.557 -10.014 1.00 0.00 O ATOM 446 CG2 THR A 84 -21.543 -7.689 -10.172 1.00 0.00 C ATOM 0 H THR A 84 -22.273 -4.573 -7.808 1.00 0.00 H new ATOM 0 HA THR A 84 -23.381 -7.223 -8.227 1.00 0.00 H new ATOM 0 HB THR A 84 -20.640 -6.094 -9.034 1.00 0.00 H new ATOM 0 HG1 THR A 84 -22.255 -4.629 -9.806 1.00 0.00 H new ATOM 0 HG21 THR A 84 -20.961 -7.455 -11.064 1.00 0.00 H new ATOM 0 HG22 THR A 84 -21.053 -8.491 -9.619 1.00 0.00 H new ATOM 0 HG23 THR A 84 -22.543 -8.009 -10.465 1.00 0.00 H new ATOM 454 N ARG A 85 -21.020 -7.047 -6.028 1.00 0.00 N ATOM 455 CA ARG A 85 -20.282 -7.943 -5.084 1.00 0.00 C ATOM 456 C ARG A 85 -21.306 -8.574 -4.131 1.00 0.00 C ATOM 457 O ARG A 85 -21.566 -8.076 -3.054 1.00 0.00 O ATOM 458 CB ARG A 85 -19.219 -7.131 -4.269 1.00 0.00 C ATOM 459 CG ARG A 85 -18.516 -8.100 -3.255 1.00 0.00 C ATOM 460 CD ARG A 85 -17.407 -7.389 -2.452 1.00 0.00 C ATOM 461 NE ARG A 85 -16.245 -7.128 -3.352 1.00 0.00 N ATOM 462 CZ ARG A 85 -15.223 -6.449 -2.911 1.00 0.00 C ATOM 463 NH1 ARG A 85 -14.300 -7.065 -2.224 1.00 0.00 N ATOM 464 NH2 ARG A 85 -15.171 -5.177 -3.180 1.00 0.00 N ATOM 0 H ARG A 85 -20.955 -6.047 -5.840 1.00 0.00 H new ATOM 0 HA ARG A 85 -19.754 -8.716 -5.643 1.00 0.00 H new ATOM 0 HB2 ARG A 85 -18.484 -6.689 -4.942 1.00 0.00 H new ATOM 0 HB3 ARG A 85 -19.698 -6.309 -3.737 1.00 0.00 H new ATOM 0 HG2 ARG A 85 -19.258 -8.506 -2.568 1.00 0.00 H new ATOM 0 HG3 ARG A 85 -18.088 -8.943 -3.797 1.00 0.00 H new ATOM 0 HD2 ARG A 85 -17.782 -6.452 -2.041 1.00 0.00 H new ATOM 0 HD3 ARG A 85 -17.098 -8.007 -1.608 1.00 0.00 H new ATOM 0 HE ARG A 85 -16.251 -7.480 -4.309 1.00 0.00 H new ATOM 0 HH11 ARG A 85 -14.384 -8.064 -2.039 1.00 0.00 H new ATOM 0 HH12 ARG A 85 -13.495 -6.547 -1.873 1.00 0.00 H new ATOM 0 HH21 ARG A 85 -15.916 -4.739 -3.721 1.00 0.00 H new ATOM 0 HH22 ARG A 85 -14.385 -4.618 -2.849 1.00 0.00 H new ATOM 478 N GLN A 86 -21.873 -9.665 -4.572 1.00 0.00 N ATOM 479 CA GLN A 86 -22.890 -10.392 -3.744 1.00 0.00 C ATOM 480 C GLN A 86 -22.493 -10.533 -2.249 1.00 0.00 C ATOM 481 O GLN A 86 -21.317 -10.747 -1.992 1.00 0.00 O ATOM 482 CB GLN A 86 -23.116 -11.800 -4.364 1.00 0.00 C ATOM 483 CG GLN A 86 -21.773 -12.582 -4.495 1.00 0.00 C ATOM 484 CD GLN A 86 -22.021 -14.020 -4.966 1.00 0.00 C ATOM 485 OE1 GLN A 86 -21.232 -14.909 -4.726 1.00 0.00 O ATOM 486 NE2 GLN A 86 -23.091 -14.323 -5.637 1.00 0.00 N ATOM 487 OXT GLN A 86 -23.405 -10.420 -1.446 1.00 0.00 O ATOM 0 H GLN A 86 -21.676 -10.090 -5.478 1.00 0.00 H new ATOM 0 HA GLN A 86 -23.804 -9.799 -3.757 1.00 0.00 H new ATOM 0 HB2 GLN A 86 -23.810 -12.366 -3.743 1.00 0.00 H new ATOM 0 HB3 GLN A 86 -23.577 -11.698 -5.346 1.00 0.00 H new ATOM 0 HG2 GLN A 86 -21.118 -12.072 -5.201 1.00 0.00 H new ATOM 0 HG3 GLN A 86 -21.259 -12.593 -3.534 1.00 0.00 H new ATOM 0 HE21 GLN A 86 -23.777 -13.601 -5.857 1.00 0.00 H new ATOM 0 HE22 GLN A 86 -23.246 -15.283 -5.944 1.00 0.00 H new TER 496 GLN A 86