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= 0.383 USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 68 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 71 CYS SG : rot 180:sc= -0.0737 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 -0.396 -4.256 3.196 1.00 0.00 N ATOM 2 CA ASP A 59 -0.424 -4.974 4.501 1.00 0.00 C ATOM 3 C ASP A 59 -0.089 -6.445 4.278 1.00 0.00 C ATOM 4 O ASP A 59 0.128 -7.193 5.230 1.00 0.00 O ATOM 5 CB ASP A 59 -1.818 -4.843 5.121 1.00 0.00 C ATOM 6 CG ASP A 59 -2.028 -3.423 5.635 1.00 0.00 C ATOM 7 OD1 ASP A 59 -1.055 -2.691 5.711 1.00 0.00 O ATOM 8 OD2 ASP A 59 -3.159 -3.087 5.946 1.00 0.00 O ATOM 0 HA ASP A 59 0.312 -4.539 5.177 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -2.579 -5.087 4.380 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -1.930 -5.555 5.939 1.00 0.00 H new ATOM 15 N THR A 60 -0.048 -6.850 3.010 1.00 0.00 N ATOM 16 CA THR A 60 0.262 -8.236 2.659 1.00 0.00 C ATOM 17 C THR A 60 0.943 -8.297 1.297 1.00 0.00 C ATOM 18 O THR A 60 0.877 -7.345 0.519 1.00 0.00 O ATOM 19 CB THR A 60 -1.020 -9.073 2.619 1.00 0.00 C ATOM 20 OG1 THR A 60 -1.872 -8.582 1.593 1.00 0.00 O ATOM 21 CG2 THR A 60 -1.741 -8.988 3.967 1.00 0.00 C ATOM 0 H THR A 60 -0.225 -6.241 2.211 1.00 0.00 H new ATOM 0 HA THR A 60 0.934 -8.638 3.417 1.00 0.00 H new ATOM 0 HB THR A 60 -0.764 -10.113 2.416 1.00 0.00 H new ATOM 0 HG1 THR A 60 -2.692 -9.118 1.565 1.00 0.00 H new ATOM 0 HG21 THR A 60 -2.652 -9.586 3.931 1.00 0.00 H new ATOM 0 HG22 THR A 60 -1.089 -9.368 4.753 1.00 0.00 H new ATOM 0 HG23 THR A 60 -1.997 -7.950 4.178 1.00 0.00 H new ATOM 29 N LEU A 61 1.589 -9.422 1.011 1.00 0.00 N ATOM 30 CA LEU A 61 2.271 -9.589 -0.266 1.00 0.00 C ATOM 31 C LEU A 61 1.258 -9.555 -1.405 1.00 0.00 C ATOM 32 O LEU A 61 1.507 -8.964 -2.455 1.00 0.00 O ATOM 33 CB LEU A 61 3.038 -10.919 -0.292 1.00 0.00 C ATOM 34 CG LEU A 61 4.334 -10.800 0.522 1.00 0.00 C ATOM 35 CD1 LEU A 61 4.011 -10.613 2.006 1.00 0.00 C ATOM 36 CD2 LEU A 61 5.159 -12.078 0.341 1.00 0.00 C ATOM 0 H LEU A 61 1.655 -10.223 1.639 1.00 0.00 H new ATOM 0 HA LEU A 61 2.981 -8.771 -0.392 1.00 0.00 H new ATOM 0 HB2 LEU A 61 2.415 -11.714 0.117 1.00 0.00 H new ATOM 0 HB3 LEU A 61 3.270 -11.193 -1.321 1.00 0.00 H new ATOM 0 HG LEU A 61 4.899 -9.937 0.171 1.00 0.00 H new ATOM 0 HD11 LEU A 61 4.938 -10.530 2.573 1.00 0.00 H new ATOM 0 HD12 LEU A 61 3.422 -9.705 2.139 1.00 0.00 H new ATOM 0 HD13 LEU A 61 3.442 -11.470 2.365 1.00 0.00 H new ATOM 0 HD21 LEU A 61 6.081 -12.000 0.917 1.00 0.00 H new ATOM 0 HD22 LEU A 61 4.584 -12.935 0.691 1.00 0.00 H new ATOM 0 HD23 LEU A 61 5.400 -12.209 -0.714 1.00 0.00 H new ATOM 48 N LEU A 62 0.111 -10.186 -1.187 1.00 0.00 N ATOM 49 CA LEU A 62 -0.935 -10.213 -2.200 1.00 0.00 C ATOM 50 C LEU A 62 -1.462 -8.803 -2.446 1.00 0.00 C ATOM 51 O LEU A 62 -1.684 -8.405 -3.588 1.00 0.00 O ATOM 52 CB LEU A 62 -2.075 -11.125 -1.745 1.00 0.00 C ATOM 53 CG LEU A 62 -3.184 -11.169 -2.808 1.00 0.00 C ATOM 54 CD1 LEU A 62 -2.632 -11.716 -4.136 1.00 0.00 C ATOM 55 CD2 LEU A 62 -4.306 -12.080 -2.307 1.00 0.00 C ATOM 0 H LEU A 62 -0.117 -10.682 -0.325 1.00 0.00 H new ATOM 0 HA LEU A 62 -0.518 -10.600 -3.130 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -1.695 -12.131 -1.565 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -2.482 -10.765 -0.800 1.00 0.00 H new ATOM 0 HG LEU A 62 -3.563 -10.161 -2.979 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -3.429 -11.741 -4.879 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.828 -11.071 -4.489 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -2.247 -12.724 -3.982 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -5.101 -12.121 -3.052 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -3.913 -13.083 -2.140 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -4.704 -11.686 -1.372 1.00 0.00 H new ATOM 67 N GLY A 63 -1.659 -8.055 -1.365 1.00 0.00 N ATOM 68 CA GLY A 63 -2.158 -6.693 -1.477 1.00 0.00 C ATOM 69 C GLY A 63 -1.199 -5.862 -2.313 1.00 0.00 C ATOM 70 O GLY A 63 -1.577 -4.838 -2.878 1.00 0.00 O ATOM 0 H GLY A 63 -1.482 -8.367 -0.410 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -3.147 -6.695 -1.935 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -2.267 -6.253 -0.486 1.00 0.00 H new ATOM 74 N ARG A 64 0.045 -6.321 -2.401 1.00 0.00 N ATOM 75 CA ARG A 64 1.055 -5.623 -3.187 1.00 0.00 C ATOM 76 C ARG A 64 1.019 -6.122 -4.625 1.00 0.00 C ATOM 77 O ARG A 64 2.042 -6.169 -5.307 1.00 0.00 O ATOM 78 CB ARG A 64 2.448 -5.846 -2.592 1.00 0.00 C ATOM 79 CG ARG A 64 2.548 -5.127 -1.245 1.00 0.00 C ATOM 80 CD ARG A 64 3.907 -5.423 -0.609 1.00 0.00 C ATOM 81 NE ARG A 64 4.982 -4.904 -1.449 1.00 0.00 N ATOM 82 CZ ARG A 64 5.332 -3.623 -1.408 1.00 0.00 C ATOM 83 NH1 ARG A 64 4.712 -2.802 -0.604 1.00 0.00 N ATOM 84 NH2 ARG A 64 6.295 -3.184 -2.170 1.00 0.00 N ATOM 0 H ARG A 64 0.376 -7.169 -1.940 1.00 0.00 H new ATOM 0 HA ARG A 64 0.838 -4.555 -3.168 1.00 0.00 H new ATOM 0 HB2 ARG A 64 2.633 -6.912 -2.462 1.00 0.00 H new ATOM 0 HB3 ARG A 64 3.211 -5.471 -3.274 1.00 0.00 H new ATOM 0 HG2 ARG A 64 2.426 -4.053 -1.384 1.00 0.00 H new ATOM 0 HG3 ARG A 64 1.746 -5.456 -0.584 1.00 0.00 H new ATOM 0 HD2 ARG A 64 3.959 -4.971 0.381 1.00 0.00 H new ATOM 0 HD3 ARG A 64 4.027 -6.498 -0.475 1.00 0.00 H new ATOM 0 HE ARG A 64 5.474 -5.537 -2.080 1.00 0.00 H new ATOM 0 HH11 ARG A 64 3.959 -3.144 -0.007 1.00 0.00 H new ATOM 0 HH12 ARG A 64 4.981 -1.819 -0.573 1.00 0.00 H new ATOM 0 HH21 ARG A 64 6.780 -3.824 -2.798 1.00 0.00 H new ATOM 0 HH22 ARG A 64 6.563 -2.200 -2.138 1.00 0.00 H new ATOM 98 N MET A 65 -0.177 -6.496 -5.072 1.00 0.00 N ATOM 99 CA MET A 65 -0.363 -6.996 -6.431 1.00 0.00 C ATOM 100 C MET A 65 -1.789 -6.721 -6.907 1.00 0.00 C ATOM 101 O MET A 65 -2.003 -6.300 -8.043 1.00 0.00 O ATOM 102 CB MET A 65 -0.090 -8.501 -6.475 1.00 0.00 C ATOM 103 CG MET A 65 -0.077 -8.976 -7.929 1.00 0.00 C ATOM 104 SD MET A 65 0.335 -10.738 -7.980 1.00 0.00 S ATOM 105 CE MET A 65 0.259 -10.937 -9.776 1.00 0.00 C ATOM 0 H MET A 65 -1.030 -6.462 -4.514 1.00 0.00 H new ATOM 0 HA MET A 65 0.337 -6.482 -7.090 1.00 0.00 H new ATOM 0 HB2 MET A 65 0.866 -8.722 -6.001 1.00 0.00 H new ATOM 0 HB3 MET A 65 -0.855 -9.037 -5.913 1.00 0.00 H new ATOM 0 HG2 MET A 65 -1.051 -8.805 -8.388 1.00 0.00 H new ATOM 0 HG3 MET A 65 0.651 -8.404 -8.504 1.00 0.00 H new ATOM 0 HE1 MET A 65 0.485 -11.971 -10.037 1.00 0.00 H new ATOM 0 HE2 MET A 65 -0.741 -10.684 -10.128 1.00 0.00 H new ATOM 0 HE3 MET A 65 0.987 -10.276 -10.246 1.00 0.00 H new ATOM 115 N LEU A 66 -2.760 -6.947 -6.021 1.00 0.00 N ATOM 116 CA LEU A 66 -4.168 -6.708 -6.340 1.00 0.00 C ATOM 117 C LEU A 66 -4.812 -5.876 -5.237 1.00 0.00 C ATOM 118 O LEU A 66 -5.787 -6.298 -4.615 1.00 0.00 O ATOM 119 CB LEU A 66 -4.894 -8.052 -6.459 1.00 0.00 C ATOM 120 CG LEU A 66 -4.241 -8.904 -7.555 1.00 0.00 C ATOM 121 CD1 LEU A 66 -4.858 -10.307 -7.534 1.00 0.00 C ATOM 122 CD2 LEU A 66 -4.471 -8.264 -8.936 1.00 0.00 C ATOM 0 H LEU A 66 -2.597 -7.295 -5.076 1.00 0.00 H new ATOM 0 HA LEU A 66 -4.240 -6.168 -7.284 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -4.858 -8.580 -5.506 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -5.946 -7.887 -6.693 1.00 0.00 H new ATOM 0 HG LEU A 66 -3.169 -8.965 -7.370 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -4.398 -10.918 -8.311 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -4.685 -10.766 -6.561 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -5.930 -10.236 -7.716 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -4.002 -8.879 -9.705 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -5.541 -8.193 -9.130 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -4.032 -7.266 -8.952 1.00 0.00 H new ATOM 134 N PRO A 67 -4.281 -4.704 -4.986 1.00 0.00 N ATOM 135 CA PRO A 67 -4.814 -3.793 -3.934 1.00 0.00 C ATOM 136 C PRO A 67 -6.156 -3.177 -4.320 1.00 0.00 C ATOM 137 O PRO A 67 -6.978 -2.869 -3.458 1.00 0.00 O ATOM 138 CB PRO A 67 -3.723 -2.719 -3.800 1.00 0.00 C ATOM 139 CG PRO A 67 -3.068 -2.683 -5.145 1.00 0.00 C ATOM 140 CD PRO A 67 -3.114 -4.121 -5.672 1.00 0.00 C ATOM 0 HA PRO A 67 -5.016 -4.319 -3.001 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -4.149 -1.750 -3.540 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -3.009 -2.974 -3.017 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -3.592 -2.004 -5.817 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -2.041 -2.327 -5.070 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.231 -4.147 -6.755 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -2.198 -4.664 -5.437 1.00 0.00 H new ATOM 148 N GLN A 68 -6.369 -2.994 -5.620 1.00 0.00 N ATOM 149 CA GLN A 68 -7.616 -2.408 -6.108 1.00 0.00 C ATOM 150 C GLN A 68 -8.480 -3.495 -6.732 1.00 0.00 C ATOM 151 O GLN A 68 -8.988 -3.351 -7.844 1.00 0.00 O ATOM 152 CB GLN A 68 -7.314 -1.318 -7.136 1.00 0.00 C ATOM 153 CG GLN A 68 -8.564 -0.464 -7.381 1.00 0.00 C ATOM 154 CD GLN A 68 -8.217 0.713 -8.288 1.00 0.00 C ATOM 155 OE1 GLN A 68 -7.066 0.866 -8.696 1.00 0.00 O ATOM 156 NE2 GLN A 68 -9.152 1.559 -8.628 1.00 0.00 N ATOM 0 H GLN A 68 -5.701 -3.240 -6.350 1.00 0.00 H new ATOM 0 HA GLN A 68 -8.155 -1.960 -5.273 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -6.498 -0.689 -6.781 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -6.984 -1.771 -8.071 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -9.345 -1.070 -7.839 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -8.958 -0.100 -6.432 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -10.105 1.430 -8.288 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -8.929 2.349 -9.233 1.00 0.00 H new ATOM 165 N LEU A 69 -8.639 -4.587 -6.000 1.00 0.00 N ATOM 166 CA LEU A 69 -9.442 -5.699 -6.473 1.00 0.00 C ATOM 167 C LEU A 69 -9.642 -6.717 -5.355 1.00 0.00 C ATOM 168 O LEU A 69 -10.737 -6.820 -4.802 1.00 0.00 O ATOM 169 CB LEU A 69 -8.763 -6.356 -7.682 1.00 0.00 C ATOM 170 CG LEU A 69 -9.579 -7.562 -8.175 1.00 0.00 C ATOM 171 CD1 LEU A 69 -10.987 -7.113 -8.596 1.00 0.00 C ATOM 172 CD2 LEU A 69 -8.859 -8.187 -9.376 1.00 0.00 C ATOM 0 H LEU A 69 -8.223 -4.725 -5.079 1.00 0.00 H new ATOM 0 HA LEU A 69 -10.420 -5.327 -6.779 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -8.658 -5.628 -8.487 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -7.758 -6.678 -7.410 1.00 0.00 H new ATOM 0 HG LEU A 69 -9.671 -8.292 -7.371 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -11.555 -7.976 -8.943 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -11.495 -6.663 -7.743 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -10.910 -6.381 -9.400 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -9.428 -9.044 -9.736 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -8.773 -7.449 -10.173 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -7.864 -8.513 -9.074 1.00 0.00 H new ATOM 184 N VAL A 70 -8.594 -7.463 -5.008 1.00 0.00 N ATOM 185 CA VAL A 70 -8.729 -8.442 -3.935 1.00 0.00 C ATOM 186 C VAL A 70 -8.976 -7.733 -2.613 1.00 0.00 C ATOM 187 O VAL A 70 -9.925 -8.042 -1.892 1.00 0.00 O ATOM 188 CB VAL A 70 -7.465 -9.296 -3.835 1.00 0.00 C ATOM 189 CG1 VAL A 70 -7.544 -10.179 -2.583 1.00 0.00 C ATOM 190 CG2 VAL A 70 -7.358 -10.184 -5.079 1.00 0.00 C ATOM 0 H VAL A 70 -7.671 -7.411 -5.439 1.00 0.00 H new ATOM 0 HA VAL A 70 -9.576 -9.090 -4.158 1.00 0.00 H new ATOM 0 HB VAL A 70 -6.590 -8.650 -3.769 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -6.643 -10.789 -2.510 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -7.628 -9.549 -1.698 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -8.417 -10.828 -2.650 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -6.458 -10.795 -5.013 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -8.233 -10.831 -5.140 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -7.307 -9.558 -5.970 1.00 0.00 H new ATOM 200 N CYS A 71 -8.124 -6.763 -2.319 1.00 0.00 N ATOM 201 CA CYS A 71 -8.253 -5.986 -1.104 1.00 0.00 C ATOM 202 C CYS A 71 -9.507 -5.138 -1.186 1.00 0.00 C ATOM 203 O CYS A 71 -10.204 -4.934 -0.196 1.00 0.00 O ATOM 204 CB CYS A 71 -7.035 -5.087 -0.911 1.00 0.00 C ATOM 205 SG CYS A 71 -5.594 -6.107 -0.522 1.00 0.00 S ATOM 0 H CYS A 71 -7.335 -6.498 -2.909 1.00 0.00 H new ATOM 0 HA CYS A 71 -8.320 -6.665 -0.254 1.00 0.00 H new ATOM 0 HB2 CYS A 71 -6.850 -4.506 -1.815 1.00 0.00 H new ATOM 0 HB3 CYS A 71 -7.218 -4.375 -0.107 1.00 0.00 H new ATOM 0 HG CYS A 71 -4.554 -5.344 -0.359 1.00 0.00 H new ATOM 211 N ARG A 72 -9.774 -4.626 -2.382 1.00 0.00 N ATOM 212 CA ARG A 72 -10.934 -3.779 -2.586 1.00 0.00 C ATOM 213 C ARG A 72 -12.213 -4.525 -2.218 1.00 0.00 C ATOM 214 O ARG A 72 -13.042 -4.018 -1.467 1.00 0.00 O ATOM 215 CB ARG A 72 -10.999 -3.335 -4.052 1.00 0.00 C ATOM 216 CG ARG A 72 -12.188 -2.384 -4.281 1.00 0.00 C ATOM 217 CD ARG A 72 -11.982 -1.068 -3.511 1.00 0.00 C ATOM 218 NE ARG A 72 -12.467 -1.196 -2.142 1.00 0.00 N ATOM 219 CZ ARG A 72 -12.373 -0.184 -1.283 1.00 0.00 C ATOM 220 NH1 ARG A 72 -11.850 0.948 -1.666 1.00 0.00 N ATOM 221 NH2 ARG A 72 -12.806 -0.323 -0.060 1.00 0.00 N ATOM 0 H ARG A 72 -9.207 -4.783 -3.215 1.00 0.00 H new ATOM 0 HA ARG A 72 -10.843 -2.903 -1.944 1.00 0.00 H new ATOM 0 HB2 ARG A 72 -10.070 -2.836 -4.328 1.00 0.00 H new ATOM 0 HB3 ARG A 72 -11.096 -4.208 -4.698 1.00 0.00 H new ATOM 0 HG2 ARG A 72 -12.295 -2.176 -5.346 1.00 0.00 H new ATOM 0 HG3 ARG A 72 -13.112 -2.862 -3.955 1.00 0.00 H new ATOM 0 HD2 ARG A 72 -10.924 -0.805 -3.505 1.00 0.00 H new ATOM 0 HD3 ARG A 72 -12.509 -0.258 -4.016 1.00 0.00 H new ATOM 0 HE ARG A 72 -12.885 -2.075 -1.838 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -11.514 1.057 -2.623 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -11.777 1.725 -1.009 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -13.217 -1.208 0.238 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -12.734 0.453 0.598 1.00 0.00 H new ATOM 235 N LEU A 73 -12.365 -5.735 -2.744 1.00 0.00 N ATOM 236 CA LEU A 73 -13.549 -6.535 -2.452 1.00 0.00 C ATOM 237 C LEU A 73 -13.569 -6.942 -0.985 1.00 0.00 C ATOM 238 O LEU A 73 -14.612 -6.914 -0.331 1.00 0.00 O ATOM 239 CB LEU A 73 -13.560 -7.791 -3.328 1.00 0.00 C ATOM 240 CG LEU A 73 -13.789 -7.410 -4.800 1.00 0.00 C ATOM 241 CD1 LEU A 73 -13.574 -8.649 -5.673 1.00 0.00 C ATOM 242 CD2 LEU A 73 -15.221 -6.870 -5.006 1.00 0.00 C ATOM 0 H LEU A 73 -11.692 -6.180 -3.368 1.00 0.00 H new ATOM 0 HA LEU A 73 -14.432 -5.933 -2.665 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -12.614 -8.323 -3.225 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -14.345 -8.469 -2.994 1.00 0.00 H new ATOM 0 HG LEU A 73 -13.084 -6.628 -5.080 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -13.734 -8.389 -6.719 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -12.555 -9.014 -5.542 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -14.279 -9.427 -5.380 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -15.363 -6.606 -6.054 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -15.943 -7.636 -4.724 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -15.369 -5.986 -4.386 1.00 0.00 H new ATOM 254 N VAL A 74 -12.405 -7.328 -0.480 1.00 0.00 N ATOM 255 CA VAL A 74 -12.276 -7.752 0.907 1.00 0.00 C ATOM 256 C VAL A 74 -12.572 -6.609 1.878 1.00 0.00 C ATOM 257 O VAL A 74 -13.330 -6.783 2.832 1.00 0.00 O ATOM 258 CB VAL A 74 -10.863 -8.292 1.137 1.00 0.00 C ATOM 259 CG1 VAL A 74 -10.621 -8.506 2.637 1.00 0.00 C ATOM 260 CG2 VAL A 74 -10.712 -9.634 0.408 1.00 0.00 C ATOM 0 H VAL A 74 -11.535 -7.356 -1.012 1.00 0.00 H new ATOM 0 HA VAL A 74 -13.009 -8.536 1.098 1.00 0.00 H new ATOM 0 HB VAL A 74 -10.138 -7.574 0.754 1.00 0.00 H new ATOM 0 HG11 VAL A 74 -9.613 -8.891 2.792 1.00 0.00 H new ATOM 0 HG12 VAL A 74 -10.732 -7.558 3.162 1.00 0.00 H new ATOM 0 HG13 VAL A 74 -11.346 -9.222 3.024 1.00 0.00 H new ATOM 0 HG21 VAL A 74 -9.707 -10.024 0.568 1.00 0.00 H new ATOM 0 HG22 VAL A 74 -11.443 -10.343 0.797 1.00 0.00 H new ATOM 0 HG23 VAL A 74 -10.879 -9.489 -0.659 1.00 0.00 H new ATOM 270 N LEU A 75 -11.973 -5.446 1.640 1.00 0.00 N ATOM 271 CA LEU A 75 -12.200 -4.310 2.524 1.00 0.00 C ATOM 272 C LEU A 75 -13.667 -3.917 2.492 1.00 0.00 C ATOM 273 O LEU A 75 -14.277 -3.664 3.530 1.00 0.00 O ATOM 274 CB LEU A 75 -11.335 -3.119 2.095 1.00 0.00 C ATOM 275 CG LEU A 75 -9.853 -3.403 2.397 1.00 0.00 C ATOM 276 CD1 LEU A 75 -8.995 -2.320 1.734 1.00 0.00 C ATOM 277 CD2 LEU A 75 -9.599 -3.406 3.919 1.00 0.00 C ATOM 0 H LEU A 75 -11.340 -5.268 0.860 1.00 0.00 H new ATOM 0 HA LEU A 75 -11.925 -4.596 3.539 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -11.467 -2.929 1.030 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -11.655 -2.219 2.621 1.00 0.00 H new ATOM 0 HG LEU A 75 -9.590 -4.384 2.002 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -7.942 -2.512 1.942 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -9.160 -2.334 0.657 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -9.271 -1.343 2.131 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -8.545 -3.609 4.112 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -9.863 -2.433 4.334 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -10.209 -4.178 4.388 1.00 0.00 H new ATOM 289 N ARG A 76 -14.235 -3.895 1.293 1.00 0.00 N ATOM 290 CA ARG A 76 -15.642 -3.560 1.143 1.00 0.00 C ATOM 291 C ARG A 76 -16.515 -4.606 1.826 1.00 0.00 C ATOM 292 O ARG A 76 -17.520 -4.277 2.458 1.00 0.00 O ATOM 293 CB ARG A 76 -16.006 -3.458 -0.340 1.00 0.00 C ATOM 294 CG ARG A 76 -15.384 -2.190 -0.932 1.00 0.00 C ATOM 295 CD ARG A 76 -15.675 -2.131 -2.432 1.00 0.00 C ATOM 296 NE ARG A 76 -15.115 -0.913 -3.006 1.00 0.00 N ATOM 297 CZ ARG A 76 -15.230 -0.649 -4.304 1.00 0.00 C ATOM 298 NH1 ARG A 76 -15.854 -1.484 -5.087 1.00 0.00 N ATOM 299 NH2 ARG A 76 -14.717 0.448 -4.794 1.00 0.00 N ATOM 0 H ARG A 76 -13.749 -4.103 0.421 1.00 0.00 H new ATOM 0 HA ARG A 76 -15.820 -2.595 1.617 1.00 0.00 H new ATOM 0 HB2 ARG A 76 -15.646 -4.337 -0.875 1.00 0.00 H new ATOM 0 HB3 ARG A 76 -17.089 -3.434 -0.459 1.00 0.00 H new ATOM 0 HG2 ARG A 76 -15.790 -1.308 -0.437 1.00 0.00 H new ATOM 0 HG3 ARG A 76 -14.308 -2.185 -0.759 1.00 0.00 H new ATOM 0 HD2 ARG A 76 -15.250 -3.004 -2.927 1.00 0.00 H new ATOM 0 HD3 ARG A 76 -16.751 -2.161 -2.603 1.00 0.00 H new ATOM 0 HE ARG A 76 -14.627 -0.252 -2.401 1.00 0.00 H new ATOM 0 HH11 ARG A 76 -16.254 -2.340 -4.704 1.00 0.00 H new ATOM 0 HH12 ARG A 76 -15.942 -1.281 -6.083 1.00 0.00 H new ATOM 0 HH21 ARG A 76 -14.229 1.101 -4.181 1.00 0.00 H new ATOM 0 HH22 ARG A 76 -14.805 0.652 -5.790 1.00 0.00 H new ATOM 313 N CYS A 77 -16.123 -5.868 1.690 1.00 0.00 N ATOM 314 CA CYS A 77 -16.871 -6.964 2.292 1.00 0.00 C ATOM 315 C CYS A 77 -16.915 -6.819 3.810 1.00 0.00 C ATOM 316 O CYS A 77 -17.975 -6.942 4.424 1.00 0.00 O ATOM 317 CB CYS A 77 -16.219 -8.296 1.922 1.00 0.00 C ATOM 318 SG CYS A 77 -17.173 -9.650 2.648 1.00 0.00 S ATOM 0 H CYS A 77 -15.294 -6.156 1.170 1.00 0.00 H new ATOM 0 HA CYS A 77 -17.892 -6.937 1.911 1.00 0.00 H new ATOM 0 HB2 CYS A 77 -16.178 -8.405 0.838 1.00 0.00 H new ATOM 0 HB3 CYS A 77 -15.192 -8.324 2.285 1.00 0.00 H new ATOM 0 HG CYS A 77 -16.623 -10.785 2.334 1.00 0.00 H new ATOM 324 N SER A 78 -15.756 -6.561 4.409 1.00 0.00 N ATOM 325 CA SER A 78 -15.674 -6.406 5.858 1.00 0.00 C ATOM 326 C SER A 78 -16.530 -5.234 6.327 1.00 0.00 C ATOM 327 O SER A 78 -17.253 -5.340 7.317 1.00 0.00 O ATOM 328 CB SER A 78 -14.222 -6.177 6.274 1.00 0.00 C ATOM 329 OG SER A 78 -14.159 -6.022 7.687 1.00 0.00 O ATOM 0 H SER A 78 -14.868 -6.456 3.919 1.00 0.00 H new ATOM 0 HA SER A 78 -16.048 -7.319 6.322 1.00 0.00 H new ATOM 0 HB2 SER A 78 -13.604 -7.019 5.961 1.00 0.00 H new ATOM 0 HB3 SER A 78 -13.825 -5.290 5.781 1.00 0.00 H new ATOM 0 HG SER A 78 -13.229 -5.876 7.959 1.00 0.00 H new ATOM 335 N MET A 79 -16.443 -4.117 5.611 1.00 0.00 N ATOM 336 CA MET A 79 -17.214 -2.927 5.965 1.00 0.00 C ATOM 337 C MET A 79 -17.457 -2.057 4.735 1.00 0.00 C ATOM 338 O MET A 79 -16.763 -2.187 3.726 1.00 0.00 O ATOM 339 CB MET A 79 -16.467 -2.120 7.031 1.00 0.00 C ATOM 340 CG MET A 79 -15.120 -1.650 6.475 1.00 0.00 C ATOM 341 SD MET A 79 -14.198 -0.796 7.777 1.00 0.00 S ATOM 342 CE MET A 79 -12.742 -0.376 6.787 1.00 0.00 C ATOM 0 H MET A 79 -15.851 -4.010 4.787 1.00 0.00 H new ATOM 0 HA MET A 79 -18.178 -3.245 6.362 1.00 0.00 H new ATOM 0 HB2 MET A 79 -17.065 -1.261 7.336 1.00 0.00 H new ATOM 0 HB3 MET A 79 -16.311 -2.731 7.920 1.00 0.00 H new ATOM 0 HG2 MET A 79 -14.548 -2.502 6.108 1.00 0.00 H new ATOM 0 HG3 MET A 79 -15.277 -0.983 5.627 1.00 0.00 H new ATOM 0 HE1 MET A 79 -12.026 0.167 7.404 1.00 0.00 H new ATOM 0 HE2 MET A 79 -12.280 -1.290 6.414 1.00 0.00 H new ATOM 0 HE3 MET A 79 -13.042 0.248 5.945 1.00 0.00 H new ATOM 352 N ASP A 80 -18.445 -1.172 4.826 1.00 0.00 N ATOM 353 CA ASP A 80 -18.776 -0.282 3.715 1.00 0.00 C ATOM 354 C ASP A 80 -17.964 1.007 3.804 1.00 0.00 C ATOM 355 O ASP A 80 -16.842 1.012 3.325 1.00 0.00 O ATOM 356 CB ASP A 80 -20.269 0.053 3.744 1.00 0.00 C ATOM 357 CG ASP A 80 -21.087 -1.160 3.317 1.00 0.00 C ATOM 358 OD1 ASP A 80 -20.497 -2.098 2.802 1.00 0.00 O ATOM 359 OD2 ASP A 80 -22.291 -1.137 3.510 1.00 0.00 O ATOM 360 OXT ASP A 80 -18.477 1.971 4.349 1.00 0.00 O ATOM 0 H ASP A 80 -19.029 -1.051 5.653 1.00 0.00 H new ATOM 0 HA ASP A 80 -18.534 -0.789 2.781 1.00 0.00 H new ATOM 0 HB2 ASP A 80 -20.561 0.363 4.748 1.00 0.00 H new ATOM 0 HB3 ASP A 80 -20.474 0.892 3.079 1.00 0.00 H new TER 365 ASP A 80