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= -12.7! C(o=-13!,f=-5.5!) USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 71 HIS : no HD1:sc= -0.437 X(o=-0.44,f=-0.089) USER MOD Single : A 76 CYS SG : rot 149:sc= -1.81! USER MOD Single : A 78 HIS : no HE2:sc= -5.92! C(o=-5.9!,f=-11!) USER MOD Single : A 79 SER OG : rot 47:sc= 1.15 USER MOD Single : A 84 THR OG1 : rot 180:sc= 0 USER MOD Single : A 86 GLN : amide:sc= 0 K(o=0,f=-0.77) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 59 4.572 3.396 2.032 1.00 0.00 N ATOM 2 CA ALA A 59 3.769 2.272 1.468 1.00 0.00 C ATOM 3 C ALA A 59 3.216 2.660 0.084 1.00 0.00 C ATOM 4 O ALA A 59 2.196 3.314 -0.033 1.00 0.00 O ATOM 5 CB ALA A 59 2.602 1.950 2.406 1.00 0.00 C ATOM 0 HA ALA A 59 4.411 1.397 1.367 1.00 0.00 H new ATOM 0 HB1 ALA A 59 2.018 1.129 1.991 1.00 0.00 H new ATOM 0 HB2 ALA A 59 2.989 1.662 3.383 1.00 0.00 H new ATOM 0 HB3 ALA A 59 1.967 2.830 2.512 1.00 0.00 H new ATOM 13 N ILE A 60 3.906 2.248 -0.945 1.00 0.00 N ATOM 14 CA ILE A 60 3.454 2.569 -2.339 1.00 0.00 C ATOM 15 C ILE A 60 2.014 2.118 -2.514 1.00 0.00 C ATOM 16 O ILE A 60 1.194 2.812 -3.096 1.00 0.00 O ATOM 17 CB ILE A 60 4.406 1.848 -3.338 1.00 0.00 C ATOM 18 CG1 ILE A 60 5.889 2.258 -3.066 1.00 0.00 C ATOM 19 CG2 ILE A 60 4.041 2.187 -4.803 1.00 0.00 C ATOM 20 CD1 ILE A 60 6.098 3.794 -3.127 1.00 0.00 C ATOM 0 H ILE A 60 4.765 1.702 -0.885 1.00 0.00 H new ATOM 0 HA ILE A 60 3.493 3.642 -2.529 1.00 0.00 H new ATOM 0 HB ILE A 60 4.290 0.774 -3.189 1.00 0.00 H new ATOM 0 HG12 ILE A 60 6.190 1.892 -2.085 1.00 0.00 H new ATOM 0 HG13 ILE A 60 6.537 1.776 -3.799 1.00 0.00 H new ATOM 0 HG21 ILE A 60 4.723 1.669 -5.477 1.00 0.00 H new ATOM 0 HG22 ILE A 60 3.019 1.869 -5.006 1.00 0.00 H new ATOM 0 HG23 ILE A 60 4.124 3.263 -4.959 1.00 0.00 H new ATOM 0 HD11 ILE A 60 7.145 4.027 -2.931 1.00 0.00 H new ATOM 0 HD12 ILE A 60 5.824 4.159 -4.117 1.00 0.00 H new ATOM 0 HD13 ILE A 60 5.472 4.276 -2.376 1.00 0.00 H new ATOM 32 N ILE A 61 1.743 0.966 -1.970 1.00 0.00 N ATOM 33 CA ILE A 61 0.384 0.408 -2.066 1.00 0.00 C ATOM 34 C ILE A 61 -0.591 1.108 -1.110 1.00 0.00 C ATOM 35 O ILE A 61 -1.576 0.552 -0.669 1.00 0.00 O ATOM 36 CB ILE A 61 0.433 -1.125 -1.773 1.00 0.00 C ATOM 37 CG1 ILE A 61 1.593 -1.540 -0.831 1.00 0.00 C ATOM 38 CG2 ILE A 61 0.451 -1.919 -3.102 1.00 0.00 C ATOM 39 CD1 ILE A 61 2.932 -1.748 -1.590 1.00 0.00 C ATOM 0 H ILE A 61 2.414 0.390 -1.462 1.00 0.00 H new ATOM 0 HA ILE A 61 0.015 0.577 -3.078 1.00 0.00 H new ATOM 0 HB ILE A 61 -0.476 -1.376 -1.226 1.00 0.00 H new ATOM 0 HG12 ILE A 61 1.728 -0.774 -0.067 1.00 0.00 H new ATOM 0 HG13 ILE A 61 1.325 -2.462 -0.315 1.00 0.00 H new ATOM 0 HG21 ILE A 61 0.485 -2.987 -2.887 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -0.449 -1.692 -3.673 1.00 0.00 H new ATOM 0 HG23 ILE A 61 1.330 -1.637 -3.682 1.00 0.00 H new ATOM 0 HD11 ILE A 61 3.710 -2.037 -0.883 1.00 0.00 H new ATOM 0 HD12 ILE A 61 2.809 -2.533 -2.336 1.00 0.00 H new ATOM 0 HD13 ILE A 61 3.218 -0.820 -2.084 1.00 0.00 H new ATOM 51 N ARG A 62 -0.284 2.339 -0.812 1.00 0.00 N ATOM 52 CA ARG A 62 -1.140 3.144 0.089 1.00 0.00 C ATOM 53 C ARG A 62 -1.082 4.546 -0.446 1.00 0.00 C ATOM 54 O ARG A 62 -2.103 5.167 -0.657 1.00 0.00 O ATOM 55 CB ARG A 62 -0.578 3.056 1.521 1.00 0.00 C ATOM 56 CG ARG A 62 -1.723 3.044 2.541 1.00 0.00 C ATOM 57 CD ARG A 62 -2.534 1.736 2.361 1.00 0.00 C ATOM 58 NE ARG A 62 -3.469 1.598 3.510 1.00 0.00 N ATOM 59 CZ ARG A 62 -2.999 1.221 4.662 1.00 0.00 C ATOM 60 NH1 ARG A 62 -2.907 -0.053 4.914 1.00 0.00 N ATOM 61 NH2 ARG A 62 -2.639 2.139 5.510 1.00 0.00 N ATOM 0 H ARG A 62 0.540 2.826 -1.164 1.00 0.00 H new ATOM 0 HA ARG A 62 -2.172 2.794 0.126 1.00 0.00 H new ATOM 0 HB2 ARG A 62 0.023 2.153 1.628 1.00 0.00 H new ATOM 0 HB3 ARG A 62 0.081 3.903 1.713 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -1.327 3.107 3.555 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -2.367 3.911 2.396 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -3.088 1.760 1.423 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -1.863 0.878 2.313 1.00 0.00 H new ATOM 0 HE ARG A 62 -4.463 1.796 3.396 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -3.201 -0.734 4.214 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -2.541 -0.370 5.812 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -2.729 3.125 5.263 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -2.267 1.873 6.422 1.00 0.00 H new ATOM 75 N ILE A 63 0.100 5.023 -0.679 1.00 0.00 N ATOM 76 CA ILE A 63 0.232 6.380 -1.203 1.00 0.00 C ATOM 77 C ILE A 63 -0.538 6.561 -2.525 1.00 0.00 C ATOM 78 O ILE A 63 -1.318 7.486 -2.657 1.00 0.00 O ATOM 79 CB ILE A 63 1.739 6.596 -1.314 1.00 0.00 C ATOM 80 CG1 ILE A 63 2.262 6.700 0.164 1.00 0.00 C ATOM 81 CG2 ILE A 63 2.040 7.815 -2.164 1.00 0.00 C ATOM 82 CD1 ILE A 63 3.388 7.709 0.310 1.00 0.00 C ATOM 0 H ILE A 63 0.976 4.523 -0.526 1.00 0.00 H new ATOM 0 HA ILE A 63 -0.216 7.136 -0.558 1.00 0.00 H new ATOM 0 HB ILE A 63 2.251 5.778 -1.822 1.00 0.00 H new ATOM 0 HG12 ILE A 63 1.438 6.982 0.819 1.00 0.00 H new ATOM 0 HG13 ILE A 63 2.610 5.721 0.493 1.00 0.00 H new ATOM 0 HG21 ILE A 63 3.119 7.954 -2.232 1.00 0.00 H new ATOM 0 HG22 ILE A 63 1.629 7.672 -3.163 1.00 0.00 H new ATOM 0 HG23 ILE A 63 1.589 8.697 -1.708 1.00 0.00 H new ATOM 0 HD11 ILE A 63 3.714 7.743 1.350 1.00 0.00 H new ATOM 0 HD12 ILE A 63 4.225 7.414 -0.323 1.00 0.00 H new ATOM 0 HD13 ILE A 63 3.034 8.695 0.008 1.00 0.00 H new ATOM 94 N LEU A 64 -0.321 5.677 -3.467 1.00 0.00 N ATOM 95 CA LEU A 64 -1.045 5.821 -4.775 1.00 0.00 C ATOM 96 C LEU A 64 -2.536 5.495 -4.676 1.00 0.00 C ATOM 97 O LEU A 64 -3.343 5.948 -5.470 1.00 0.00 O ATOM 98 CB LEU A 64 -0.423 4.881 -5.852 1.00 0.00 C ATOM 99 CG LEU A 64 1.000 5.300 -6.343 1.00 0.00 C ATOM 100 CD1 LEU A 64 0.988 6.722 -6.955 1.00 0.00 C ATOM 101 CD2 LEU A 64 2.046 5.230 -5.215 1.00 0.00 C ATOM 0 H LEU A 64 0.310 4.879 -3.395 1.00 0.00 H new ATOM 0 HA LEU A 64 -0.937 6.869 -5.056 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -0.369 3.871 -5.445 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -1.092 4.843 -6.712 1.00 0.00 H new ATOM 0 HG LEU A 64 1.283 4.584 -7.114 1.00 0.00 H new ATOM 0 HD11 LEU A 64 1.993 6.984 -7.287 1.00 0.00 H new ATOM 0 HD12 LEU A 64 0.307 6.746 -7.806 1.00 0.00 H new ATOM 0 HD13 LEU A 64 0.656 7.439 -6.204 1.00 0.00 H new ATOM 0 HD21 LEU A 64 3.020 5.530 -5.603 1.00 0.00 H new ATOM 0 HD22 LEU A 64 1.755 5.901 -4.407 1.00 0.00 H new ATOM 0 HD23 LEU A 64 2.105 4.210 -4.836 1.00 0.00 H new ATOM 113 N GLN A 65 -2.870 4.723 -3.683 1.00 0.00 N ATOM 114 CA GLN A 65 -4.287 4.320 -3.489 1.00 0.00 C ATOM 115 C GLN A 65 -5.190 5.519 -3.313 1.00 0.00 C ATOM 116 O GLN A 65 -6.382 5.419 -3.510 1.00 0.00 O ATOM 117 CB GLN A 65 -4.316 3.373 -2.273 1.00 0.00 C ATOM 118 CG GLN A 65 -3.793 1.959 -2.697 1.00 0.00 C ATOM 119 CD GLN A 65 -2.537 2.044 -3.577 1.00 0.00 C ATOM 120 OE1 GLN A 65 -2.515 1.586 -4.698 1.00 0.00 O ATOM 121 NE2 GLN A 65 -1.470 2.627 -3.123 1.00 0.00 N ATOM 0 H GLN A 65 -2.217 4.351 -2.993 1.00 0.00 H new ATOM 0 HA GLN A 65 -4.671 3.807 -4.371 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.697 3.775 -1.471 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -5.331 3.295 -1.884 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -3.570 1.373 -1.805 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -4.578 1.430 -3.238 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -1.465 3.020 -2.182 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -0.637 2.692 -3.707 1.00 0.00 H new ATOM 130 N GLN A 66 -4.620 6.633 -2.962 1.00 0.00 N ATOM 131 CA GLN A 66 -5.447 7.838 -2.779 1.00 0.00 C ATOM 132 C GLN A 66 -5.984 8.306 -4.135 1.00 0.00 C ATOM 133 O GLN A 66 -7.061 8.859 -4.232 1.00 0.00 O ATOM 134 CB GLN A 66 -4.566 8.889 -2.148 1.00 0.00 C ATOM 135 CG GLN A 66 -4.128 8.456 -0.737 1.00 0.00 C ATOM 136 CD GLN A 66 -3.595 9.703 -0.041 1.00 0.00 C ATOM 137 OE1 GLN A 66 -4.348 10.450 0.540 1.00 0.00 O ATOM 138 NE2 GLN A 66 -2.326 9.987 -0.067 1.00 0.00 N ATOM 0 H GLN A 66 -3.621 6.755 -2.796 1.00 0.00 H new ATOM 0 HA GLN A 66 -6.307 7.639 -2.139 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -3.688 9.057 -2.771 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -5.103 9.836 -2.093 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -4.967 8.033 -0.184 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -3.360 7.684 -0.790 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -1.675 9.369 -0.552 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -1.982 10.827 0.398 1.00 0.00 H new ATOM 147 N LEU A 67 -5.219 8.049 -5.157 1.00 0.00 N ATOM 148 CA LEU A 67 -5.634 8.466 -6.524 1.00 0.00 C ATOM 149 C LEU A 67 -6.630 7.434 -7.016 1.00 0.00 C ATOM 150 O LEU A 67 -7.674 7.732 -7.571 1.00 0.00 O ATOM 151 CB LEU A 67 -4.416 8.512 -7.464 1.00 0.00 C ATOM 152 CG LEU A 67 -3.444 9.634 -7.006 1.00 0.00 C ATOM 153 CD1 LEU A 67 -2.452 9.118 -5.940 1.00 0.00 C ATOM 154 CD2 LEU A 67 -2.684 10.168 -8.225 1.00 0.00 C ATOM 0 H LEU A 67 -4.322 7.567 -5.105 1.00 0.00 H new ATOM 0 HA LEU A 67 -6.076 9.462 -6.506 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -3.904 7.550 -7.459 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.741 8.695 -8.488 1.00 0.00 H new ATOM 0 HG LEU A 67 -4.025 10.437 -6.552 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -1.786 9.927 -5.641 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -3.005 8.763 -5.070 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -1.864 8.299 -6.356 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -2.000 10.956 -7.911 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -2.118 9.358 -8.684 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -3.393 10.570 -8.948 1.00 0.00 H new ATOM 166 N LEU A 68 -6.259 6.210 -6.767 1.00 0.00 N ATOM 167 CA LEU A 68 -7.153 5.096 -7.204 1.00 0.00 C ATOM 168 C LEU A 68 -8.473 5.264 -6.475 1.00 0.00 C ATOM 169 O LEU A 68 -9.528 4.970 -7.004 1.00 0.00 O ATOM 170 CB LEU A 68 -6.528 3.734 -6.829 1.00 0.00 C ATOM 171 CG LEU A 68 -5.048 3.640 -7.278 1.00 0.00 C ATOM 172 CD1 LEU A 68 -4.513 2.223 -6.984 1.00 0.00 C ATOM 173 CD2 LEU A 68 -4.900 3.929 -8.789 1.00 0.00 C ATOM 0 H LEU A 68 -5.399 5.934 -6.293 1.00 0.00 H new ATOM 0 HA LEU A 68 -7.295 5.123 -8.284 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -6.591 3.589 -5.751 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -7.101 2.931 -7.293 1.00 0.00 H new ATOM 0 HG LEU A 68 -4.478 4.386 -6.725 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -3.472 2.155 -7.299 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -4.582 2.022 -5.915 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -5.106 1.490 -7.530 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -3.850 3.855 -9.072 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -5.481 3.203 -9.357 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -5.264 4.933 -9.005 1.00 0.00 H new ATOM 185 N PHE A 69 -8.352 5.750 -5.268 1.00 0.00 N ATOM 186 CA PHE A 69 -9.559 5.975 -4.426 1.00 0.00 C ATOM 187 C PHE A 69 -10.496 6.894 -5.185 1.00 0.00 C ATOM 188 O PHE A 69 -11.691 6.696 -5.207 1.00 0.00 O ATOM 189 CB PHE A 69 -9.137 6.619 -3.090 1.00 0.00 C ATOM 190 CG PHE A 69 -10.368 6.908 -2.217 1.00 0.00 C ATOM 191 CD1 PHE A 69 -10.860 5.953 -1.348 1.00 0.00 C ATOM 192 CD2 PHE A 69 -10.991 8.140 -2.290 1.00 0.00 C ATOM 193 CE1 PHE A 69 -11.961 6.229 -0.562 1.00 0.00 C ATOM 194 CE2 PHE A 69 -12.090 8.415 -1.506 1.00 0.00 C ATOM 195 CZ PHE A 69 -12.575 7.460 -0.642 1.00 0.00 C ATOM 0 H PHE A 69 -7.466 6.001 -4.829 1.00 0.00 H new ATOM 0 HA PHE A 69 -10.063 5.033 -4.210 1.00 0.00 H new ATOM 0 HB2 PHE A 69 -8.456 5.954 -2.559 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -8.595 7.545 -3.282 1.00 0.00 H new ATOM 0 HD1 PHE A 69 -10.381 4.987 -1.283 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -10.613 8.892 -2.967 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -12.341 5.479 0.116 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -12.571 9.380 -1.569 1.00 0.00 H new ATOM 0 HZ PHE A 69 -13.436 7.675 -0.027 1.00 0.00 H new ATOM 205 N ILE A 70 -9.915 7.871 -5.808 1.00 0.00 N ATOM 206 CA ILE A 70 -10.719 8.843 -6.587 1.00 0.00 C ATOM 207 C ILE A 70 -11.290 8.217 -7.847 1.00 0.00 C ATOM 208 O ILE A 70 -12.450 8.387 -8.170 1.00 0.00 O ATOM 209 CB ILE A 70 -9.816 10.043 -6.897 1.00 0.00 C ATOM 210 CG1 ILE A 70 -9.474 10.646 -5.496 1.00 0.00 C ATOM 211 CG2 ILE A 70 -10.562 11.050 -7.806 1.00 0.00 C ATOM 212 CD1 ILE A 70 -9.229 12.129 -5.564 1.00 0.00 C ATOM 0 H ILE A 70 -8.909 8.040 -5.812 1.00 0.00 H new ATOM 0 HA ILE A 70 -11.583 9.169 -6.008 1.00 0.00 H new ATOM 0 HB ILE A 70 -8.910 9.773 -7.440 1.00 0.00 H new ATOM 0 HG12 ILE A 70 -10.293 10.445 -4.805 1.00 0.00 H new ATOM 0 HG13 ILE A 70 -8.590 10.151 -5.094 1.00 0.00 H new ATOM 0 HG21 ILE A 70 -9.912 11.898 -8.020 1.00 0.00 H new ATOM 0 HG22 ILE A 70 -10.839 10.561 -8.740 1.00 0.00 H new ATOM 0 HG23 ILE A 70 -11.461 11.401 -7.299 1.00 0.00 H new ATOM 0 HD11 ILE A 70 -8.995 12.505 -4.568 1.00 0.00 H new ATOM 0 HD12 ILE A 70 -8.392 12.329 -6.233 1.00 0.00 H new ATOM 0 HD13 ILE A 70 -10.122 12.628 -5.940 1.00 0.00 H new ATOM 224 N HIS A 71 -10.459 7.491 -8.529 1.00 0.00 N ATOM 225 CA HIS A 71 -10.943 6.847 -9.791 1.00 0.00 C ATOM 226 C HIS A 71 -11.991 5.749 -9.550 1.00 0.00 C ATOM 227 O HIS A 71 -12.880 5.529 -10.354 1.00 0.00 O ATOM 228 CB HIS A 71 -9.719 6.262 -10.524 1.00 0.00 C ATOM 229 CG HIS A 71 -8.728 7.384 -10.878 1.00 0.00 C ATOM 230 ND1 HIS A 71 -7.559 7.132 -11.384 1.00 0.00 N ATOM 231 CD2 HIS A 71 -8.892 8.745 -10.733 1.00 0.00 C ATOM 232 CE1 HIS A 71 -7.068 8.337 -11.525 1.00 0.00 C ATOM 233 NE2 HIS A 71 -7.813 9.345 -11.154 1.00 0.00 N ATOM 0 H HIS A 71 -9.485 7.313 -8.282 1.00 0.00 H new ATOM 0 HA HIS A 71 -11.442 7.608 -10.392 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -9.229 5.519 -9.894 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -10.039 5.750 -11.431 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -9.769 9.234 -10.336 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -6.081 8.493 -11.934 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -7.604 10.343 -11.186 1.00 0.00 H new ATOM 241 N PHE A 72 -11.862 5.103 -8.425 1.00 0.00 N ATOM 242 CA PHE A 72 -12.787 4.011 -8.063 1.00 0.00 C ATOM 243 C PHE A 72 -13.982 4.640 -7.404 1.00 0.00 C ATOM 244 O PHE A 72 -15.098 4.232 -7.652 1.00 0.00 O ATOM 245 CB PHE A 72 -12.039 3.067 -7.111 1.00 0.00 C ATOM 246 CG PHE A 72 -12.822 1.771 -6.852 1.00 0.00 C ATOM 247 CD1 PHE A 72 -12.673 0.690 -7.701 1.00 0.00 C ATOM 248 CD2 PHE A 72 -13.671 1.661 -5.767 1.00 0.00 C ATOM 249 CE1 PHE A 72 -13.360 -0.486 -7.469 1.00 0.00 C ATOM 250 CE2 PHE A 72 -14.360 0.488 -5.532 1.00 0.00 C ATOM 251 CZ PHE A 72 -14.204 -0.587 -6.383 1.00 0.00 C ATOM 0 H PHE A 72 -11.138 5.295 -7.733 1.00 0.00 H new ATOM 0 HA PHE A 72 -13.125 3.435 -8.925 1.00 0.00 H new ATOM 0 HB2 PHE A 72 -11.064 2.823 -7.534 1.00 0.00 H new ATOM 0 HB3 PHE A 72 -11.857 3.576 -6.164 1.00 0.00 H new ATOM 0 HD1 PHE A 72 -12.014 0.766 -8.553 1.00 0.00 H new ATOM 0 HD2 PHE A 72 -13.796 2.499 -5.098 1.00 0.00 H new ATOM 0 HE1 PHE A 72 -13.236 -1.325 -8.137 1.00 0.00 H new ATOM 0 HE2 PHE A 72 -15.021 0.412 -4.682 1.00 0.00 H new ATOM 0 HZ PHE A 72 -14.742 -1.505 -6.199 1.00 0.00 H new ATOM 261 N ARG A 73 -13.732 5.634 -6.588 1.00 0.00 N ATOM 262 CA ARG A 73 -14.900 6.254 -5.928 1.00 0.00 C ATOM 263 C ARG A 73 -15.748 6.973 -6.964 1.00 0.00 C ATOM 264 O ARG A 73 -16.950 6.799 -6.999 1.00 0.00 O ATOM 265 CB ARG A 73 -14.438 7.251 -4.830 1.00 0.00 C ATOM 266 CG ARG A 73 -15.686 7.908 -4.170 1.00 0.00 C ATOM 267 CD ARG A 73 -15.509 8.012 -2.640 1.00 0.00 C ATOM 268 NE ARG A 73 -15.411 6.635 -2.056 1.00 0.00 N ATOM 269 CZ ARG A 73 -16.360 5.761 -2.259 1.00 0.00 C ATOM 270 NH1 ARG A 73 -17.559 6.021 -1.820 1.00 0.00 N ATOM 271 NH2 ARG A 73 -16.073 4.659 -2.893 1.00 0.00 N ATOM 0 H ARG A 73 -12.816 6.021 -6.363 1.00 0.00 H new ATOM 0 HA ARG A 73 -15.495 5.473 -5.455 1.00 0.00 H new ATOM 0 HB2 ARG A 73 -13.846 6.731 -4.077 1.00 0.00 H new ATOM 0 HB3 ARG A 73 -13.797 8.018 -5.266 1.00 0.00 H new ATOM 0 HG2 ARG A 73 -15.844 8.901 -4.590 1.00 0.00 H new ATOM 0 HG3 ARG A 73 -16.575 7.320 -4.398 1.00 0.00 H new ATOM 0 HD2 ARG A 73 -14.611 8.584 -2.405 1.00 0.00 H new ATOM 0 HD3 ARG A 73 -16.351 8.546 -2.201 1.00 0.00 H new ATOM 0 HE ARG A 73 -14.598 6.379 -1.496 1.00 0.00 H new ATOM 0 HH11 ARG A 73 -17.743 6.895 -1.327 1.00 0.00 H new ATOM 0 HH12 ARG A 73 -18.313 5.351 -1.969 1.00 0.00 H new ATOM 0 HH21 ARG A 73 -15.122 4.492 -3.220 1.00 0.00 H new ATOM 0 HH22 ARG A 73 -16.800 3.964 -3.062 1.00 0.00 H new ATOM 285 N ILE A 74 -15.116 7.765 -7.784 1.00 0.00 N ATOM 286 CA ILE A 74 -15.884 8.500 -8.832 1.00 0.00 C ATOM 287 C ILE A 74 -16.396 7.509 -9.877 1.00 0.00 C ATOM 288 O ILE A 74 -17.519 7.612 -10.330 1.00 0.00 O ATOM 289 CB ILE A 74 -14.947 9.561 -9.482 1.00 0.00 C ATOM 290 CG1 ILE A 74 -14.567 10.602 -8.387 1.00 0.00 C ATOM 291 CG2 ILE A 74 -15.652 10.257 -10.675 1.00 0.00 C ATOM 292 CD1 ILE A 74 -13.675 11.717 -8.971 1.00 0.00 C ATOM 0 H ILE A 74 -14.110 7.936 -7.776 1.00 0.00 H new ATOM 0 HA ILE A 74 -16.744 9.006 -8.393 1.00 0.00 H new ATOM 0 HB ILE A 74 -14.049 9.079 -9.870 1.00 0.00 H new ATOM 0 HG12 ILE A 74 -15.472 11.039 -7.965 1.00 0.00 H new ATOM 0 HG13 ILE A 74 -14.044 10.103 -7.571 1.00 0.00 H new ATOM 0 HG21 ILE A 74 -14.980 10.994 -11.115 1.00 0.00 H new ATOM 0 HG22 ILE A 74 -15.916 9.513 -11.426 1.00 0.00 H new ATOM 0 HG23 ILE A 74 -16.556 10.754 -10.324 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -13.424 12.431 -8.186 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -12.760 11.279 -9.370 1.00 0.00 H new ATOM 0 HD13 ILE A 74 -14.210 12.230 -9.770 1.00 0.00 H new ATOM 304 N GLY A 75 -15.563 6.566 -10.234 1.00 0.00 N ATOM 305 CA GLY A 75 -15.979 5.561 -11.258 1.00 0.00 C ATOM 306 C GLY A 75 -17.100 4.626 -10.813 1.00 0.00 C ATOM 307 O GLY A 75 -18.137 4.549 -11.442 1.00 0.00 O ATOM 0 H GLY A 75 -14.620 6.448 -9.864 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -16.299 6.089 -12.156 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -15.111 4.961 -11.533 1.00 0.00 H new ATOM 311 N CYS A 76 -16.893 3.934 -9.729 1.00 0.00 N ATOM 312 CA CYS A 76 -17.926 2.974 -9.215 1.00 0.00 C ATOM 313 C CYS A 76 -19.316 3.496 -8.849 1.00 0.00 C ATOM 314 O CYS A 76 -20.126 2.781 -8.290 1.00 0.00 O ATOM 315 CB CYS A 76 -17.334 2.273 -7.999 1.00 0.00 C ATOM 316 SG CYS A 76 -15.946 1.151 -8.291 1.00 0.00 S ATOM 0 H CYS A 76 -16.044 3.989 -9.166 1.00 0.00 H new ATOM 0 HA CYS A 76 -18.133 2.332 -10.072 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -17.009 3.037 -7.293 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -18.130 1.708 -7.513 1.00 0.00 H new ATOM 0 HG CYS A 76 -15.163 1.150 -7.253 1.00 0.00 H new ATOM 322 N ARG A 77 -19.583 4.711 -9.181 1.00 0.00 N ATOM 323 CA ARG A 77 -20.918 5.280 -8.843 1.00 0.00 C ATOM 324 C ARG A 77 -21.949 5.092 -9.918 1.00 0.00 C ATOM 325 O ARG A 77 -23.120 4.991 -9.620 1.00 0.00 O ATOM 326 CB ARG A 77 -20.775 6.781 -8.535 1.00 0.00 C ATOM 327 CG ARG A 77 -20.347 6.925 -7.065 1.00 0.00 C ATOM 328 CD ARG A 77 -20.380 8.400 -6.669 1.00 0.00 C ATOM 329 NE ARG A 77 -19.389 9.133 -7.506 1.00 0.00 N ATOM 330 CZ ARG A 77 -18.582 9.968 -6.924 1.00 0.00 C ATOM 331 NH1 ARG A 77 -17.579 9.468 -6.267 1.00 0.00 N ATOM 332 NH2 ARG A 77 -18.814 11.244 -7.021 1.00 0.00 N ATOM 0 H ARG A 77 -18.946 5.341 -9.669 1.00 0.00 H new ATOM 0 HA ARG A 77 -21.273 4.730 -7.971 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -20.036 7.237 -9.194 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -21.719 7.298 -8.710 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -21.014 6.350 -6.423 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -19.344 6.522 -6.926 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -21.379 8.810 -6.817 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -20.142 8.514 -5.611 1.00 0.00 H new ATOM 0 HE ARG A 77 -19.345 8.982 -8.514 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -17.451 8.457 -6.224 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -16.920 10.086 -5.794 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -19.621 11.577 -7.549 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -18.189 11.912 -6.569 1.00 0.00 H new ATOM 346 N HIS A 78 -21.515 5.039 -11.145 1.00 0.00 N ATOM 347 CA HIS A 78 -22.515 4.857 -12.234 1.00 0.00 C ATOM 348 C HIS A 78 -23.356 3.598 -11.952 1.00 0.00 C ATOM 349 O HIS A 78 -24.564 3.615 -12.069 1.00 0.00 O ATOM 350 CB HIS A 78 -21.753 4.746 -13.575 1.00 0.00 C ATOM 351 CG HIS A 78 -21.190 3.343 -13.808 1.00 0.00 C ATOM 352 ND1 HIS A 78 -21.717 2.532 -14.675 1.00 0.00 N ATOM 353 CD2 HIS A 78 -20.124 2.752 -13.187 1.00 0.00 C ATOM 354 CE1 HIS A 78 -20.952 1.482 -14.544 1.00 0.00 C ATOM 355 NE2 HIS A 78 -19.981 1.549 -13.670 1.00 0.00 N ATOM 0 H HIS A 78 -20.540 5.111 -11.437 1.00 0.00 H new ATOM 0 HA HIS A 78 -23.198 5.705 -12.286 1.00 0.00 H new ATOM 0 HB2 HIS A 78 -22.423 5.007 -14.394 1.00 0.00 H new ATOM 0 HB3 HIS A 78 -20.938 5.469 -13.588 1.00 0.00 H new ATOM 0 HD1 HIS A 78 -22.515 2.677 -15.293 1.00 0.00 H new ATOM 0 HD2 HIS A 78 -19.506 3.205 -12.426 1.00 0.00 H new ATOM 0 HE1 HIS A 78 -21.115 0.592 -15.134 1.00 0.00 H new ATOM 363 N SER A 79 -22.661 2.550 -11.590 1.00 0.00 N ATOM 364 CA SER A 79 -23.264 1.230 -11.266 1.00 0.00 C ATOM 365 C SER A 79 -22.169 0.301 -10.683 1.00 0.00 C ATOM 366 O SER A 79 -22.127 -0.876 -10.994 1.00 0.00 O ATOM 367 CB SER A 79 -23.825 0.632 -12.554 1.00 0.00 C ATOM 368 OG SER A 79 -25.130 1.155 -12.784 1.00 0.00 O ATOM 0 H SER A 79 -21.645 2.563 -11.503 1.00 0.00 H new ATOM 0 HA SER A 79 -24.062 1.341 -10.532 1.00 0.00 H new ATOM 0 HB2 SER A 79 -23.172 0.869 -13.394 1.00 0.00 H new ATOM 0 HB3 SER A 79 -23.864 -0.455 -12.478 1.00 0.00 H new ATOM 0 HG SER A 79 -25.120 2.127 -12.659 1.00 0.00 H new ATOM 374 N ARG A 80 -21.311 0.847 -9.851 1.00 0.00 N ATOM 375 CA ARG A 80 -20.195 0.052 -9.220 1.00 0.00 C ATOM 376 C ARG A 80 -19.517 -0.831 -10.279 1.00 0.00 C ATOM 377 O ARG A 80 -19.356 -2.026 -10.132 1.00 0.00 O ATOM 378 CB ARG A 80 -20.818 -0.771 -8.063 1.00 0.00 C ATOM 379 CG ARG A 80 -19.735 -1.535 -7.252 1.00 0.00 C ATOM 380 CD ARG A 80 -20.390 -2.177 -6.017 1.00 0.00 C ATOM 381 NE ARG A 80 -19.403 -3.110 -5.391 1.00 0.00 N ATOM 382 CZ ARG A 80 -19.193 -3.097 -4.102 1.00 0.00 C ATOM 383 NH1 ARG A 80 -20.182 -3.370 -3.299 1.00 0.00 N ATOM 384 NH2 ARG A 80 -18.000 -2.817 -3.659 1.00 0.00 N ATOM 0 H ARG A 80 -21.334 1.829 -9.575 1.00 0.00 H new ATOM 0 HA ARG A 80 -19.414 0.697 -8.817 1.00 0.00 H new ATOM 0 HB2 ARG A 80 -21.368 -0.105 -7.398 1.00 0.00 H new ATOM 0 HB3 ARG A 80 -21.538 -1.482 -8.469 1.00 0.00 H new ATOM 0 HG2 ARG A 80 -19.271 -2.302 -7.873 1.00 0.00 H new ATOM 0 HG3 ARG A 80 -18.943 -0.852 -6.945 1.00 0.00 H new ATOM 0 HD2 ARG A 80 -20.690 -1.409 -5.305 1.00 0.00 H new ATOM 0 HD3 ARG A 80 -21.293 -2.716 -6.304 1.00 0.00 H new ATOM 0 HE ARG A 80 -18.887 -3.765 -5.978 1.00 0.00 H new ATOM 0 HH11 ARG A 80 -21.102 -3.589 -3.680 1.00 0.00 H new ATOM 0 HH12 ARG A 80 -20.036 -3.364 -2.290 1.00 0.00 H new ATOM 0 HH21 ARG A 80 -17.247 -2.612 -4.316 1.00 0.00 H new ATOM 0 HH22 ARG A 80 -17.819 -2.803 -2.655 1.00 0.00 H new ATOM 398 N ILE A 81 -19.145 -0.166 -11.347 1.00 0.00 N ATOM 399 CA ILE A 81 -18.467 -0.815 -12.511 1.00 0.00 C ATOM 400 C ILE A 81 -19.163 -2.151 -12.839 1.00 0.00 C ATOM 401 O ILE A 81 -18.593 -3.183 -13.125 1.00 0.00 O ATOM 402 CB ILE A 81 -16.997 -0.985 -12.121 1.00 0.00 C ATOM 403 CG1 ILE A 81 -16.378 0.360 -11.600 1.00 0.00 C ATOM 404 CG2 ILE A 81 -16.248 -1.436 -13.372 1.00 0.00 C ATOM 405 CD1 ILE A 81 -16.512 1.515 -12.625 1.00 0.00 C ATOM 0 H ILE A 81 -19.290 0.837 -11.461 1.00 0.00 H new ATOM 0 HA ILE A 81 -18.529 -0.214 -13.418 1.00 0.00 H new ATOM 0 HB ILE A 81 -16.915 -1.715 -11.315 1.00 0.00 H new ATOM 0 HG12 ILE A 81 -16.870 0.646 -10.670 1.00 0.00 H new ATOM 0 HG13 ILE A 81 -15.324 0.205 -11.369 1.00 0.00 H new ATOM 0 HG21 ILE A 81 -15.192 -1.569 -13.136 1.00 0.00 H new ATOM 0 HG22 ILE A 81 -16.663 -2.380 -13.724 1.00 0.00 H new ATOM 0 HG23 ILE A 81 -16.353 -0.681 -14.151 1.00 0.00 H new ATOM 0 HD11 ILE A 81 -16.067 2.421 -12.213 1.00 0.00 H new ATOM 0 HD12 ILE A 81 -15.997 1.245 -13.547 1.00 0.00 H new ATOM 0 HD13 ILE A 81 -17.566 1.693 -12.837 1.00 0.00 H new ATOM 417 N GLY A 82 -20.449 -2.020 -12.773 1.00 0.00 N ATOM 418 CA GLY A 82 -21.376 -3.159 -13.045 1.00 0.00 C ATOM 419 C GLY A 82 -21.293 -4.179 -11.918 1.00 0.00 C ATOM 420 O GLY A 82 -20.928 -5.314 -12.144 1.00 0.00 O ATOM 0 H GLY A 82 -20.918 -1.146 -12.535 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -22.398 -2.792 -13.140 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -21.117 -3.631 -13.993 1.00 0.00 H new ATOM 424 N VAL A 83 -21.648 -3.720 -10.749 1.00 0.00 N ATOM 425 CA VAL A 83 -21.653 -4.521 -9.486 1.00 0.00 C ATOM 426 C VAL A 83 -21.698 -6.050 -9.672 1.00 0.00 C ATOM 427 O VAL A 83 -20.904 -6.793 -9.128 1.00 0.00 O ATOM 428 CB VAL A 83 -22.873 -3.991 -8.648 1.00 0.00 C ATOM 429 CG1 VAL A 83 -24.222 -4.077 -9.408 1.00 0.00 C ATOM 430 CG2 VAL A 83 -22.997 -4.772 -7.353 1.00 0.00 C ATOM 0 H VAL A 83 -21.955 -2.757 -10.611 1.00 0.00 H new ATOM 0 HA VAL A 83 -20.702 -4.379 -8.973 1.00 0.00 H new ATOM 0 HB VAL A 83 -22.669 -2.938 -8.451 1.00 0.00 H new ATOM 0 HG11 VAL A 83 -25.022 -3.696 -8.773 1.00 0.00 H new ATOM 0 HG12 VAL A 83 -24.165 -3.480 -10.319 1.00 0.00 H new ATOM 0 HG13 VAL A 83 -24.428 -5.116 -9.667 1.00 0.00 H new ATOM 0 HG21 VAL A 83 -23.845 -4.396 -6.781 1.00 0.00 H new ATOM 0 HG22 VAL A 83 -23.150 -5.827 -7.578 1.00 0.00 H new ATOM 0 HG23 VAL A 83 -22.085 -4.654 -6.768 1.00 0.00 H new ATOM 440 N THR A 84 -22.655 -6.444 -10.455 1.00 0.00 N ATOM 441 CA THR A 84 -22.861 -7.891 -10.756 1.00 0.00 C ATOM 442 C THR A 84 -23.037 -8.085 -12.267 1.00 0.00 C ATOM 443 O THR A 84 -22.430 -8.965 -12.847 1.00 0.00 O ATOM 444 CB THR A 84 -24.129 -8.410 -10.008 1.00 0.00 C ATOM 445 OG1 THR A 84 -23.929 -8.108 -8.631 1.00 0.00 O ATOM 446 CG2 THR A 84 -24.216 -9.952 -10.055 1.00 0.00 C ATOM 0 H THR A 84 -23.318 -5.817 -10.910 1.00 0.00 H new ATOM 0 HA THR A 84 -21.990 -8.454 -10.420 1.00 0.00 H new ATOM 0 HB THR A 84 -25.014 -7.962 -10.460 1.00 0.00 H new ATOM 0 HG1 THR A 84 -24.703 -8.414 -8.113 1.00 0.00 H new ATOM 0 HG21 THR A 84 -25.110 -10.282 -9.525 1.00 0.00 H new ATOM 0 HG22 THR A 84 -24.266 -10.282 -11.093 1.00 0.00 H new ATOM 0 HG23 THR A 84 -23.334 -10.381 -9.580 1.00 0.00 H new ATOM 454 N ARG A 85 -23.860 -7.275 -12.888 1.00 0.00 N ATOM 455 CA ARG A 85 -24.064 -7.433 -14.362 1.00 0.00 C ATOM 456 C ARG A 85 -22.822 -6.932 -15.117 1.00 0.00 C ATOM 457 O ARG A 85 -22.791 -5.832 -15.635 1.00 0.00 O ATOM 458 CB ARG A 85 -25.334 -6.632 -14.784 1.00 0.00 C ATOM 459 CG ARG A 85 -25.720 -7.039 -16.233 1.00 0.00 C ATOM 460 CD ARG A 85 -27.020 -6.341 -16.684 1.00 0.00 C ATOM 461 NE ARG A 85 -26.754 -4.889 -16.917 1.00 0.00 N ATOM 462 CZ ARG A 85 -27.256 -4.311 -17.973 1.00 0.00 C ATOM 463 NH1 ARG A 85 -28.511 -3.960 -17.960 1.00 0.00 N ATOM 464 NH2 ARG A 85 -26.483 -4.109 -19.001 1.00 0.00 N ATOM 0 H ARG A 85 -24.391 -6.524 -12.447 1.00 0.00 H new ATOM 0 HA ARG A 85 -24.209 -8.484 -14.611 1.00 0.00 H new ATOM 0 HB2 ARG A 85 -26.157 -6.841 -14.101 1.00 0.00 H new ATOM 0 HB3 ARG A 85 -25.140 -5.561 -14.731 1.00 0.00 H new ATOM 0 HG2 ARG A 85 -24.910 -6.779 -16.914 1.00 0.00 H new ATOM 0 HG3 ARG A 85 -25.847 -8.120 -16.288 1.00 0.00 H new ATOM 0 HD2 ARG A 85 -27.395 -6.803 -17.597 1.00 0.00 H new ATOM 0 HD3 ARG A 85 -27.792 -6.462 -15.924 1.00 0.00 H new ATOM 0 HE ARG A 85 -26.186 -4.356 -16.258 1.00 0.00 H new ATOM 0 HH11 ARG A 85 -29.082 -4.139 -17.134 1.00 0.00 H new ATOM 0 HH12 ARG A 85 -28.922 -3.507 -18.776 1.00 0.00 H new ATOM 0 HH21 ARG A 85 -25.506 -4.401 -18.970 1.00 0.00 H new ATOM 0 HH22 ARG A 85 -26.854 -3.659 -19.838 1.00 0.00 H new ATOM 478 N GLN A 86 -21.822 -7.774 -15.146 1.00 0.00 N ATOM 479 CA GLN A 86 -20.542 -7.436 -15.847 1.00 0.00 C ATOM 480 C GLN A 86 -20.817 -6.966 -17.294 1.00 0.00 C ATOM 481 O GLN A 86 -21.568 -7.661 -17.961 1.00 0.00 O ATOM 482 CB GLN A 86 -19.638 -8.695 -15.864 1.00 0.00 C ATOM 483 CG GLN A 86 -19.321 -9.157 -14.418 1.00 0.00 C ATOM 484 CD GLN A 86 -18.505 -10.458 -14.441 1.00 0.00 C ATOM 485 OE1 GLN A 86 -17.978 -10.880 -15.449 1.00 0.00 O ATOM 486 NE2 GLN A 86 -18.371 -11.141 -13.345 1.00 0.00 N ATOM 487 OXT GLN A 86 -20.260 -5.939 -17.649 1.00 0.00 O ATOM 0 H GLN A 86 -21.836 -8.695 -14.708 1.00 0.00 H new ATOM 0 HA GLN A 86 -20.045 -6.624 -15.317 1.00 0.00 H new ATOM 0 HB2 GLN A 86 -20.134 -9.499 -16.408 1.00 0.00 H new ATOM 0 HB3 GLN A 86 -18.711 -8.477 -16.394 1.00 0.00 H new ATOM 0 HG2 GLN A 86 -18.764 -8.380 -13.894 1.00 0.00 H new ATOM 0 HG3 GLN A 86 -20.249 -9.311 -13.867 1.00 0.00 H new ATOM 0 HE21 GLN A 86 -18.803 -10.811 -12.482 1.00 0.00 H new ATOM 0 HE22 GLN A 86 -17.834 -12.008 -13.347 1.00 0.00 H new TER 496 GLN A 86