USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 191 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 60 THR OG1 : rot 180:sc= 0.474 USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 68 GLN : amide:sc= 0 X(o=0,f=-0.0019) USER MOD Single : A 71 CYS SG : rot 180:sc=-0.00373 USER MOD Single : A 77 CYS SG : rot 180:sc= 0 USER MOD Single : A 78 SER OG : rot 180:sc= 0 USER MOD Single : A 79 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 59 -0.809 -4.819 2.672 1.00 0.00 N ATOM 2 CA ASP A 59 0.064 -5.305 3.779 1.00 0.00 C ATOM 3 C ASP A 59 0.296 -6.803 3.618 1.00 0.00 C ATOM 4 O ASP A 59 1.363 -7.316 3.954 1.00 0.00 O ATOM 5 CB ASP A 59 -0.616 -5.023 5.121 1.00 0.00 C ATOM 6 CG ASP A 59 0.277 -5.492 6.264 1.00 0.00 C ATOM 7 OD1 ASP A 59 1.301 -6.092 5.983 1.00 0.00 O ATOM 8 OD2 ASP A 59 -0.076 -5.245 7.405 1.00 0.00 O ATOM 0 HA ASP A 59 1.023 -4.788 3.748 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -0.817 -3.956 5.219 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -1.578 -5.534 5.166 1.00 0.00 H new ATOM 15 N THR A 60 -0.712 -7.501 3.100 1.00 0.00 N ATOM 16 CA THR A 60 -0.612 -8.940 2.895 1.00 0.00 C ATOM 17 C THR A 60 0.107 -9.245 1.589 1.00 0.00 C ATOM 18 O THR A 60 0.269 -8.369 0.740 1.00 0.00 O ATOM 19 CB THR A 60 -2.009 -9.561 2.869 1.00 0.00 C ATOM 20 OG1 THR A 60 -2.733 -9.048 1.759 1.00 0.00 O ATOM 21 CG2 THR A 60 -2.746 -9.218 4.164 1.00 0.00 C ATOM 0 H THR A 60 -1.603 -7.094 2.816 1.00 0.00 H new ATOM 0 HA THR A 60 -0.040 -9.367 3.719 1.00 0.00 H new ATOM 0 HB THR A 60 -1.924 -10.644 2.778 1.00 0.00 H new ATOM 0 HG1 THR A 60 -3.628 -9.446 1.740 1.00 0.00 H new ATOM 0 HG21 THR A 60 -3.742 -9.661 4.144 1.00 0.00 H new ATOM 0 HG22 THR A 60 -2.190 -9.612 5.015 1.00 0.00 H new ATOM 0 HG23 THR A 60 -2.832 -8.135 4.258 1.00 0.00 H new ATOM 29 N LEU A 61 0.534 -10.491 1.434 1.00 0.00 N ATOM 30 CA LEU A 61 1.234 -10.898 0.223 1.00 0.00 C ATOM 31 C LEU A 61 0.314 -10.754 -0.982 1.00 0.00 C ATOM 32 O LEU A 61 0.713 -10.230 -2.021 1.00 0.00 O ATOM 33 CB LEU A 61 1.704 -12.353 0.359 1.00 0.00 C ATOM 34 CG LEU A 61 2.432 -12.808 -0.916 1.00 0.00 C ATOM 35 CD1 LEU A 61 3.665 -11.926 -1.170 1.00 0.00 C ATOM 36 CD2 LEU A 61 2.872 -14.266 -0.738 1.00 0.00 C ATOM 0 H LEU A 61 0.410 -11.231 2.124 1.00 0.00 H new ATOM 0 HA LEU A 61 2.104 -10.257 0.079 1.00 0.00 H new ATOM 0 HB2 LEU A 61 2.369 -12.447 1.217 1.00 0.00 H new ATOM 0 HB3 LEU A 61 0.848 -13.001 0.546 1.00 0.00 H new ATOM 0 HG LEU A 61 1.759 -12.719 -1.769 1.00 0.00 H new ATOM 0 HD11 LEU A 61 4.171 -12.260 -2.076 1.00 0.00 H new ATOM 0 HD12 LEU A 61 3.352 -10.889 -1.290 1.00 0.00 H new ATOM 0 HD13 LEU A 61 4.348 -12.003 -0.324 1.00 0.00 H new ATOM 0 HD21 LEU A 61 3.390 -14.602 -1.636 1.00 0.00 H new ATOM 0 HD22 LEU A 61 3.543 -14.342 0.118 1.00 0.00 H new ATOM 0 HD23 LEU A 61 1.996 -14.892 -0.569 1.00 0.00 H new ATOM 48 N LEU A 62 -0.924 -11.215 -0.835 1.00 0.00 N ATOM 49 CA LEU A 62 -1.890 -11.119 -1.920 1.00 0.00 C ATOM 50 C LEU A 62 -2.187 -9.658 -2.224 1.00 0.00 C ATOM 51 O LEU A 62 -2.251 -9.256 -3.385 1.00 0.00 O ATOM 52 CB LEU A 62 -3.182 -11.841 -1.539 1.00 0.00 C ATOM 53 CG LEU A 62 -4.205 -11.747 -2.681 1.00 0.00 C ATOM 54 CD1 LEU A 62 -3.652 -12.410 -3.954 1.00 0.00 C ATOM 55 CD2 LEU A 62 -5.490 -12.457 -2.248 1.00 0.00 C ATOM 0 H LEU A 62 -1.278 -11.654 0.015 1.00 0.00 H new ATOM 0 HA LEU A 62 -1.469 -11.590 -2.808 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -2.970 -12.887 -1.318 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -3.598 -11.401 -0.633 1.00 0.00 H new ATOM 0 HG LEU A 62 -4.409 -10.699 -2.899 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -4.389 -12.335 -4.753 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -2.735 -11.906 -4.258 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -3.440 -13.460 -3.754 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -6.226 -12.398 -3.050 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -5.272 -13.503 -2.031 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -5.888 -11.976 -1.354 1.00 0.00 H new ATOM 67 N GLY A 63 -2.362 -8.864 -1.172 1.00 0.00 N ATOM 68 CA GLY A 63 -2.642 -7.452 -1.349 1.00 0.00 C ATOM 69 C GLY A 63 -1.505 -6.818 -2.127 1.00 0.00 C ATOM 70 O GLY A 63 -1.675 -5.788 -2.776 1.00 0.00 O ATOM 0 H GLY A 63 -2.315 -9.174 -0.201 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -3.583 -7.319 -1.882 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -2.753 -6.966 -0.380 1.00 0.00 H new ATOM 74 N ARG A 64 -0.342 -7.459 -2.064 1.00 0.00 N ATOM 75 CA ARG A 64 0.823 -6.970 -2.778 1.00 0.00 C ATOM 76 C ARG A 64 0.733 -7.384 -4.245 1.00 0.00 C ATOM 77 O ARG A 64 1.746 -7.627 -4.900 1.00 0.00 O ATOM 78 CB ARG A 64 2.106 -7.533 -2.145 1.00 0.00 C ATOM 79 CG ARG A 64 3.305 -6.659 -2.528 1.00 0.00 C ATOM 80 CD ARG A 64 4.565 -7.202 -1.853 1.00 0.00 C ATOM 81 NE ARG A 64 5.721 -6.381 -2.206 1.00 0.00 N ATOM 82 CZ ARG A 64 5.975 -5.241 -1.570 1.00 0.00 C ATOM 83 NH1 ARG A 64 5.186 -4.839 -0.611 1.00 0.00 N ATOM 84 NH2 ARG A 64 7.014 -4.526 -1.906 1.00 0.00 N ATOM 0 H ARG A 64 -0.186 -8.313 -1.528 1.00 0.00 H new ATOM 0 HA ARG A 64 0.853 -5.882 -2.714 1.00 0.00 H new ATOM 0 HB2 ARG A 64 2.002 -7.567 -1.061 1.00 0.00 H new ATOM 0 HB3 ARG A 64 2.269 -8.557 -2.482 1.00 0.00 H new ATOM 0 HG2 ARG A 64 3.433 -6.652 -3.610 1.00 0.00 H new ATOM 0 HG3 ARG A 64 3.130 -5.628 -2.221 1.00 0.00 H new ATOM 0 HD2 ARG A 64 4.432 -7.210 -0.771 1.00 0.00 H new ATOM 0 HD3 ARG A 64 4.735 -8.234 -2.161 1.00 0.00 H new ATOM 0 HE ARG A 64 6.344 -6.688 -2.953 1.00 0.00 H new ATOM 0 HH11 ARG A 64 4.375 -5.399 -0.349 1.00 0.00 H new ATOM 0 HH12 ARG A 64 5.381 -3.965 -0.123 1.00 0.00 H new ATOM 0 HH21 ARG A 64 7.630 -4.842 -2.655 1.00 0.00 H new ATOM 0 HH22 ARG A 64 7.210 -3.651 -1.419 1.00 0.00 H new ATOM 98 N MET A 65 -0.497 -7.466 -4.753 1.00 0.00 N ATOM 99 CA MET A 65 -0.723 -7.852 -6.144 1.00 0.00 C ATOM 100 C MET A 65 -2.026 -7.243 -6.656 1.00 0.00 C ATOM 101 O MET A 65 -2.067 -6.672 -7.746 1.00 0.00 O ATOM 102 CB MET A 65 -0.784 -9.382 -6.257 1.00 0.00 C ATOM 103 CG MET A 65 -0.546 -9.808 -7.709 1.00 0.00 C ATOM 104 SD MET A 65 1.177 -9.485 -8.162 1.00 0.00 S ATOM 105 CE MET A 65 1.030 -9.887 -9.920 1.00 0.00 C ATOM 0 H MET A 65 -1.347 -7.271 -4.224 1.00 0.00 H new ATOM 0 HA MET A 65 0.102 -7.479 -6.751 1.00 0.00 H new ATOM 0 HB2 MET A 65 -0.033 -9.833 -5.609 1.00 0.00 H new ATOM 0 HB3 MET A 65 -1.755 -9.742 -5.918 1.00 0.00 H new ATOM 0 HG2 MET A 65 -0.772 -10.868 -7.829 1.00 0.00 H new ATOM 0 HG3 MET A 65 -1.216 -9.262 -8.373 1.00 0.00 H new ATOM 0 HE1 MET A 65 1.997 -9.754 -10.406 1.00 0.00 H new ATOM 0 HE2 MET A 65 0.708 -10.922 -10.031 1.00 0.00 H new ATOM 0 HE3 MET A 65 0.297 -9.227 -10.384 1.00 0.00 H new ATOM 115 N LEU A 66 -3.086 -7.352 -5.856 1.00 0.00 N ATOM 116 CA LEU A 66 -4.390 -6.791 -6.221 1.00 0.00 C ATOM 117 C LEU A 66 -4.938 -5.969 -5.062 1.00 0.00 C ATOM 118 O LEU A 66 -6.010 -6.261 -4.533 1.00 0.00 O ATOM 119 CB LEU A 66 -5.368 -7.924 -6.547 1.00 0.00 C ATOM 120 CG LEU A 66 -4.832 -8.768 -7.711 1.00 0.00 C ATOM 121 CD1 LEU A 66 -5.732 -9.992 -7.901 1.00 0.00 C ATOM 122 CD2 LEU A 66 -4.813 -7.938 -9.008 1.00 0.00 C ATOM 0 H LEU A 66 -3.069 -7.823 -4.951 1.00 0.00 H new ATOM 0 HA LEU A 66 -4.271 -6.152 -7.096 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -5.513 -8.553 -5.669 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -6.342 -7.510 -6.807 1.00 0.00 H new ATOM 0 HG LEU A 66 -3.815 -9.086 -7.483 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -5.356 -10.596 -8.727 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -5.734 -10.587 -6.988 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -6.748 -9.666 -8.123 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -4.431 -8.549 -9.825 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -5.825 -7.608 -9.244 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -4.170 -7.068 -8.874 1.00 0.00 H new ATOM 134 N PRO A 67 -4.225 -4.945 -4.665 1.00 0.00 N ATOM 135 CA PRO A 67 -4.651 -4.061 -3.545 1.00 0.00 C ATOM 136 C PRO A 67 -5.823 -3.167 -3.940 1.00 0.00 C ATOM 137 O PRO A 67 -6.585 -2.709 -3.088 1.00 0.00 O ATOM 138 CB PRO A 67 -3.391 -3.239 -3.237 1.00 0.00 C ATOM 139 CG PRO A 67 -2.655 -3.181 -4.537 1.00 0.00 C ATOM 140 CD PRO A 67 -2.934 -4.517 -5.238 1.00 0.00 C ATOM 0 HA PRO A 67 -5.011 -4.622 -2.683 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -3.646 -2.241 -2.880 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -2.789 -3.711 -2.461 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -2.998 -2.343 -5.143 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -1.586 -3.041 -4.375 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -2.995 -4.397 -6.320 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -2.147 -5.245 -5.042 1.00 0.00 H new ATOM 148 N GLN A 68 -5.959 -2.926 -5.241 1.00 0.00 N ATOM 149 CA GLN A 68 -7.038 -2.086 -5.760 1.00 0.00 C ATOM 150 C GLN A 68 -8.111 -2.945 -6.413 1.00 0.00 C ATOM 151 O GLN A 68 -8.646 -2.600 -7.468 1.00 0.00 O ATOM 152 CB GLN A 68 -6.496 -1.073 -6.771 1.00 0.00 C ATOM 153 CG GLN A 68 -5.816 -1.797 -7.940 1.00 0.00 C ATOM 154 CD GLN A 68 -5.285 -0.778 -8.943 1.00 0.00 C ATOM 155 OE1 GLN A 68 -6.050 0.033 -9.469 1.00 0.00 O ATOM 156 NE2 GLN A 68 -4.015 -0.767 -9.239 1.00 0.00 N ATOM 0 H GLN A 68 -5.336 -3.300 -5.957 1.00 0.00 H new ATOM 0 HA GLN A 68 -7.478 -1.543 -4.924 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -7.310 -0.451 -7.144 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -5.784 -0.408 -6.283 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -4.999 -2.416 -7.570 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -6.526 -2.465 -8.428 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -3.384 -1.439 -8.803 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -3.653 -0.086 -9.907 1.00 0.00 H new ATOM 165 N LEU A 69 -8.427 -4.063 -5.773 1.00 0.00 N ATOM 166 CA LEU A 69 -9.442 -4.963 -6.294 1.00 0.00 C ATOM 167 C LEU A 69 -9.797 -6.023 -5.253 1.00 0.00 C ATOM 168 O LEU A 69 -10.903 -6.011 -4.712 1.00 0.00 O ATOM 169 CB LEU A 69 -8.932 -5.632 -7.587 1.00 0.00 C ATOM 170 CG LEU A 69 -10.106 -5.975 -8.517 1.00 0.00 C ATOM 171 CD1 LEU A 69 -9.563 -6.489 -9.851 1.00 0.00 C ATOM 172 CD2 LEU A 69 -10.975 -7.055 -7.869 1.00 0.00 C ATOM 0 H LEU A 69 -7.998 -4.365 -4.899 1.00 0.00 H new ATOM 0 HA LEU A 69 -10.341 -4.390 -6.522 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -8.238 -4.965 -8.099 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -8.379 -6.539 -7.340 1.00 0.00 H new ATOM 0 HG LEU A 69 -10.707 -5.082 -8.688 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -10.394 -6.733 -10.512 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -8.945 -5.719 -10.313 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -8.962 -7.382 -9.679 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -11.807 -7.297 -8.530 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -10.376 -7.949 -7.697 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -11.362 -6.689 -6.918 1.00 0.00 H new ATOM 184 N VAL A 70 -8.871 -6.931 -4.964 1.00 0.00 N ATOM 185 CA VAL A 70 -9.156 -7.959 -3.970 1.00 0.00 C ATOM 186 C VAL A 70 -9.347 -7.317 -2.604 1.00 0.00 C ATOM 187 O VAL A 70 -10.342 -7.556 -1.924 1.00 0.00 O ATOM 188 CB VAL A 70 -8.007 -8.967 -3.912 1.00 0.00 C ATOM 189 CG1 VAL A 70 -8.219 -9.916 -2.729 1.00 0.00 C ATOM 190 CG2 VAL A 70 -7.978 -9.772 -5.213 1.00 0.00 C ATOM 0 H VAL A 70 -7.945 -6.978 -5.388 1.00 0.00 H new ATOM 0 HA VAL A 70 -10.071 -8.480 -4.253 1.00 0.00 H new ATOM 0 HB VAL A 70 -7.062 -8.439 -3.786 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -7.400 -10.634 -2.688 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -8.246 -9.342 -1.803 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -9.162 -10.448 -2.854 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -7.161 -10.492 -5.177 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -8.923 -10.301 -5.334 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -7.830 -9.097 -6.056 1.00 0.00 H new ATOM 200 N CYS A 71 -8.392 -6.480 -2.222 1.00 0.00 N ATOM 201 CA CYS A 71 -8.467 -5.783 -0.952 1.00 0.00 C ATOM 202 C CYS A 71 -9.612 -4.789 -0.993 1.00 0.00 C ATOM 203 O CYS A 71 -10.324 -4.598 -0.013 1.00 0.00 O ATOM 204 CB CYS A 71 -7.164 -5.043 -0.668 1.00 0.00 C ATOM 205 SG CYS A 71 -5.852 -6.242 -0.330 1.00 0.00 S ATOM 0 H CYS A 71 -7.560 -6.270 -2.774 1.00 0.00 H new ATOM 0 HA CYS A 71 -8.634 -6.513 -0.160 1.00 0.00 H new ATOM 0 HB2 CYS A 71 -6.893 -4.422 -1.521 1.00 0.00 H new ATOM 0 HB3 CYS A 71 -7.290 -4.376 0.185 1.00 0.00 H new ATOM 0 HG CYS A 71 -4.740 -5.613 -0.090 1.00 0.00 H new ATOM 211 N ARG A 72 -9.771 -4.145 -2.144 1.00 0.00 N ATOM 212 CA ARG A 72 -10.820 -3.155 -2.301 1.00 0.00 C ATOM 213 C ARG A 72 -12.188 -3.788 -2.067 1.00 0.00 C ATOM 214 O ARG A 72 -13.000 -3.264 -1.307 1.00 0.00 O ATOM 215 CB ARG A 72 -10.751 -2.551 -3.710 1.00 0.00 C ATOM 216 CG ARG A 72 -11.814 -1.455 -3.881 1.00 0.00 C ATOM 217 CD ARG A 72 -11.530 -0.279 -2.933 1.00 0.00 C ATOM 218 NE ARG A 72 -12.136 -0.518 -1.625 1.00 0.00 N ATOM 219 CZ ARG A 72 -11.988 0.351 -0.630 1.00 0.00 C ATOM 220 NH1 ARG A 72 -11.300 1.444 -0.817 1.00 0.00 N ATOM 221 NH2 ARG A 72 -12.532 0.112 0.531 1.00 0.00 N ATOM 0 H ARG A 72 -9.192 -4.291 -2.971 1.00 0.00 H new ATOM 0 HA ARG A 72 -10.675 -2.365 -1.564 1.00 0.00 H new ATOM 0 HB2 ARG A 72 -9.759 -2.134 -3.884 1.00 0.00 H new ATOM 0 HB3 ARG A 72 -10.904 -3.332 -4.454 1.00 0.00 H new ATOM 0 HG2 ARG A 72 -11.821 -1.105 -4.913 1.00 0.00 H new ATOM 0 HG3 ARG A 72 -12.803 -1.864 -3.677 1.00 0.00 H new ATOM 0 HD2 ARG A 72 -10.454 -0.145 -2.823 1.00 0.00 H new ATOM 0 HD3 ARG A 72 -11.924 0.643 -3.360 1.00 0.00 H new ATOM 0 HE ARG A 72 -12.682 -1.366 -1.473 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -10.876 1.631 -1.726 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -11.186 2.112 -0.054 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -13.071 -0.742 0.676 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -12.418 0.779 1.294 1.00 0.00 H new ATOM 235 N LEU A 73 -12.432 -4.921 -2.710 1.00 0.00 N ATOM 236 CA LEU A 73 -13.703 -5.620 -2.549 1.00 0.00 C ATOM 237 C LEU A 73 -13.842 -6.146 -1.126 1.00 0.00 C ATOM 238 O LEU A 73 -14.898 -6.030 -0.506 1.00 0.00 O ATOM 239 CB LEU A 73 -13.789 -6.775 -3.548 1.00 0.00 C ATOM 240 CG LEU A 73 -15.121 -7.525 -3.386 1.00 0.00 C ATOM 241 CD1 LEU A 73 -16.307 -6.573 -3.621 1.00 0.00 C ATOM 242 CD2 LEU A 73 -15.164 -8.650 -4.416 1.00 0.00 C ATOM 0 H LEU A 73 -11.774 -5.375 -3.344 1.00 0.00 H new ATOM 0 HA LEU A 73 -14.517 -4.921 -2.741 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -13.701 -6.392 -4.565 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -12.957 -7.461 -3.393 1.00 0.00 H new ATOM 0 HG LEU A 73 -15.194 -7.925 -2.375 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -17.242 -7.120 -3.502 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -16.269 -5.759 -2.897 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -16.251 -6.164 -4.630 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -16.102 -9.196 -4.319 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -15.092 -8.228 -5.419 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -14.329 -9.330 -4.247 1.00 0.00 H new ATOM 254 N VAL A 74 -12.762 -6.738 -0.629 1.00 0.00 N ATOM 255 CA VAL A 74 -12.748 -7.303 0.714 1.00 0.00 C ATOM 256 C VAL A 74 -12.943 -6.232 1.786 1.00 0.00 C ATOM 257 O VAL A 74 -13.741 -6.413 2.707 1.00 0.00 O ATOM 258 CB VAL A 74 -11.422 -8.038 0.932 1.00 0.00 C ATOM 259 CG1 VAL A 74 -11.270 -8.420 2.410 1.00 0.00 C ATOM 260 CG2 VAL A 74 -11.406 -9.313 0.079 1.00 0.00 C ATOM 0 H VAL A 74 -11.884 -6.839 -1.137 1.00 0.00 H new ATOM 0 HA VAL A 74 -13.582 -8.000 0.803 1.00 0.00 H new ATOM 0 HB VAL A 74 -10.599 -7.385 0.643 1.00 0.00 H new ATOM 0 HG11 VAL A 74 -10.324 -8.942 2.555 1.00 0.00 H new ATOM 0 HG12 VAL A 74 -11.285 -7.518 3.022 1.00 0.00 H new ATOM 0 HG13 VAL A 74 -12.093 -9.071 2.704 1.00 0.00 H new ATOM 0 HG21 VAL A 74 -10.464 -9.840 0.230 1.00 0.00 H new ATOM 0 HG22 VAL A 74 -12.234 -9.958 0.373 1.00 0.00 H new ATOM 0 HG23 VAL A 74 -11.508 -9.048 -0.973 1.00 0.00 H new ATOM 270 N LEU A 75 -12.220 -5.122 1.677 1.00 0.00 N ATOM 271 CA LEU A 75 -12.357 -4.061 2.668 1.00 0.00 C ATOM 272 C LEU A 75 -13.778 -3.526 2.652 1.00 0.00 C ATOM 273 O LEU A 75 -14.387 -3.321 3.701 1.00 0.00 O ATOM 274 CB LEU A 75 -11.367 -2.926 2.383 1.00 0.00 C ATOM 275 CG LEU A 75 -9.932 -3.380 2.701 1.00 0.00 C ATOM 276 CD1 LEU A 75 -8.949 -2.335 2.159 1.00 0.00 C ATOM 277 CD2 LEU A 75 -9.735 -3.532 4.225 1.00 0.00 C ATOM 0 H LEU A 75 -11.549 -4.936 0.932 1.00 0.00 H new ATOM 0 HA LEU A 75 -12.137 -4.472 3.653 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -11.438 -2.626 1.338 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -11.621 -2.053 2.983 1.00 0.00 H new ATOM 0 HG LEU A 75 -9.751 -4.347 2.231 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -7.928 -2.647 2.379 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -9.075 -2.242 1.080 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -9.144 -1.372 2.632 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -8.714 -3.854 4.430 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -9.918 -2.575 4.713 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -10.434 -4.275 4.610 1.00 0.00 H new ATOM 289 N ARG A 76 -14.314 -3.331 1.455 1.00 0.00 N ATOM 290 CA ARG A 76 -15.682 -2.854 1.325 1.00 0.00 C ATOM 291 C ARG A 76 -16.653 -3.880 1.891 1.00 0.00 C ATOM 292 O ARG A 76 -17.634 -3.532 2.547 1.00 0.00 O ATOM 293 CB ARG A 76 -16.020 -2.575 -0.140 1.00 0.00 C ATOM 294 CG ARG A 76 -15.293 -1.314 -0.608 1.00 0.00 C ATOM 295 CD ARG A 76 -15.637 -1.044 -2.073 1.00 0.00 C ATOM 296 NE ARG A 76 -15.064 -2.077 -2.926 1.00 0.00 N ATOM 297 CZ ARG A 76 -15.327 -2.115 -4.229 1.00 0.00 C ATOM 298 NH1 ARG A 76 -16.106 -1.216 -4.764 1.00 0.00 N ATOM 299 NH2 ARG A 76 -14.802 -3.053 -4.972 1.00 0.00 N ATOM 0 H ARG A 76 -13.830 -3.493 0.572 1.00 0.00 H new ATOM 0 HA ARG A 76 -15.774 -1.925 1.888 1.00 0.00 H new ATOM 0 HB2 ARG A 76 -15.729 -3.424 -0.758 1.00 0.00 H new ATOM 0 HB3 ARG A 76 -17.096 -2.450 -0.257 1.00 0.00 H new ATOM 0 HG2 ARG A 76 -15.584 -0.463 0.008 1.00 0.00 H new ATOM 0 HG3 ARG A 76 -14.216 -1.438 -0.493 1.00 0.00 H new ATOM 0 HD2 ARG A 76 -16.719 -1.017 -2.200 1.00 0.00 H new ATOM 0 HD3 ARG A 76 -15.256 -0.066 -2.369 1.00 0.00 H new ATOM 0 HE ARG A 76 -14.451 -2.782 -2.517 1.00 0.00 H new ATOM 0 HH11 ARG A 76 -16.514 -0.484 -4.183 1.00 0.00 H new ATOM 0 HH12 ARG A 76 -16.307 -1.245 -5.763 1.00 0.00 H new ATOM 0 HH21 ARG A 76 -14.192 -3.754 -4.552 1.00 0.00 H new ATOM 0 HH22 ARG A 76 -15.003 -3.084 -5.972 1.00 0.00 H new ATOM 313 N CYS A 77 -16.369 -5.154 1.631 1.00 0.00 N ATOM 314 CA CYS A 77 -17.214 -6.236 2.111 1.00 0.00 C ATOM 315 C CYS A 77 -17.283 -6.231 3.637 1.00 0.00 C ATOM 316 O CYS A 77 -18.360 -6.342 4.220 1.00 0.00 O ATOM 317 CB CYS A 77 -16.658 -7.576 1.626 1.00 0.00 C ATOM 318 SG CYS A 77 -17.736 -8.912 2.196 1.00 0.00 S ATOM 0 H CYS A 77 -15.560 -5.459 1.090 1.00 0.00 H new ATOM 0 HA CYS A 77 -18.220 -6.092 1.717 1.00 0.00 H new ATOM 0 HB2 CYS A 77 -16.594 -7.584 0.538 1.00 0.00 H new ATOM 0 HB3 CYS A 77 -15.647 -7.722 2.006 1.00 0.00 H new ATOM 0 HG CYS A 77 -17.268 -10.053 1.784 1.00 0.00 H new ATOM 324 N SER A 78 -16.124 -6.104 4.273 1.00 0.00 N ATOM 325 CA SER A 78 -16.060 -6.090 5.728 1.00 0.00 C ATOM 326 C SER A 78 -16.859 -4.918 6.297 1.00 0.00 C ATOM 327 O SER A 78 -17.576 -5.068 7.286 1.00 0.00 O ATOM 328 CB SER A 78 -14.606 -5.984 6.186 1.00 0.00 C ATOM 329 OG SER A 78 -14.562 -5.967 7.606 1.00 0.00 O ATOM 0 H SER A 78 -15.222 -6.010 3.807 1.00 0.00 H new ATOM 0 HA SER A 78 -16.493 -7.020 6.096 1.00 0.00 H new ATOM 0 HB2 SER A 78 -14.029 -6.826 5.803 1.00 0.00 H new ATOM 0 HB3 SER A 78 -14.151 -5.078 5.786 1.00 0.00 H new ATOM 0 HG SER A 78 -13.631 -5.901 7.904 1.00 0.00 H new ATOM 335 N MET A 79 -16.724 -3.751 5.670 1.00 0.00 N ATOM 336 CA MET A 79 -17.434 -2.558 6.130 1.00 0.00 C ATOM 337 C MET A 79 -18.844 -2.506 5.551 1.00 0.00 C ATOM 338 O MET A 79 -19.663 -1.686 5.967 1.00 0.00 O ATOM 339 CB MET A 79 -16.663 -1.305 5.713 1.00 0.00 C ATOM 340 CG MET A 79 -15.303 -1.289 6.413 1.00 0.00 C ATOM 341 SD MET A 79 -14.363 0.160 5.868 1.00 0.00 S ATOM 342 CE MET A 79 -12.847 -0.194 6.793 1.00 0.00 C ATOM 0 H MET A 79 -16.135 -3.606 4.850 1.00 0.00 H new ATOM 0 HA MET A 79 -17.507 -2.600 7.217 1.00 0.00 H new ATOM 0 HB2 MET A 79 -16.528 -1.291 4.631 1.00 0.00 H new ATOM 0 HB3 MET A 79 -17.230 -0.412 5.975 1.00 0.00 H new ATOM 0 HG2 MET A 79 -15.438 -1.263 7.494 1.00 0.00 H new ATOM 0 HG3 MET A 79 -14.752 -2.201 6.183 1.00 0.00 H new ATOM 0 HE1 MET A 79 -12.113 0.589 6.601 1.00 0.00 H new ATOM 0 HE2 MET A 79 -13.071 -0.228 7.859 1.00 0.00 H new ATOM 0 HE3 MET A 79 -12.443 -1.156 6.476 1.00 0.00 H new ATOM 352 N ASP A 80 -19.126 -3.385 4.592 1.00 0.00 N ATOM 353 CA ASP A 80 -20.448 -3.429 3.967 1.00 0.00 C ATOM 354 C ASP A 80 -20.761 -4.841 3.483 1.00 0.00 C ATOM 355 O ASP A 80 -20.777 -5.044 2.279 1.00 0.00 O ATOM 356 CB ASP A 80 -20.506 -2.457 2.788 1.00 0.00 C ATOM 357 CG ASP A 80 -21.903 -2.467 2.172 1.00 0.00 C ATOM 358 OD1 ASP A 80 -22.704 -3.288 2.587 1.00 0.00 O ATOM 359 OD2 ASP A 80 -22.150 -1.652 1.298 1.00 0.00 O ATOM 360 OXT ASP A 80 -20.983 -5.698 4.321 1.00 0.00 O ATOM 0 H ASP A 80 -18.463 -4.072 4.232 1.00 0.00 H new ATOM 0 HA ASP A 80 -21.190 -3.137 4.710 1.00 0.00 H new ATOM 0 HB2 ASP A 80 -20.254 -1.451 3.123 1.00 0.00 H new ATOM 0 HB3 ASP A 80 -19.767 -2.738 2.038 1.00 0.00 H new TER 365 ASP A 80