USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=3 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 76 CYS SG : rot 134:sc= 0.319 USER MOD Set 1.2: A 84 THR OG1 : rot -94:sc= 1.18 USER MOD Single : A 65 GLN : amide:sc= -13.6! C(o=-14!,f=-4.8!) USER MOD Single : A 66 GLN : amide:sc= -0.0834 X(o=-0.083,f=-0.44) USER MOD Single : A 71 HIS : no HD1:sc= -0.339 X(o=-0.34,f=-0.02) USER MOD Single : A 78 HIS : no HD1:sc= -4.7! C(o=-4.7!,f=-3!) USER MOD Single : A 79 SER OG : rot 11:sc= 1.14 USER MOD Single : A 86 GLN : amide:sc= -0.014 K(o=-0.014,f=-1.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 59 5.109 2.757 1.732 1.00 0.00 N ATOM 2 CA ALA A 59 3.702 2.275 1.585 1.00 0.00 C ATOM 3 C ALA A 59 3.149 2.690 0.208 1.00 0.00 C ATOM 4 O ALA A 59 2.007 3.090 0.079 1.00 0.00 O ATOM 5 CB ALA A 59 2.839 2.884 2.710 1.00 0.00 C ATOM 0 HA ALA A 59 3.676 1.188 1.658 1.00 0.00 H new ATOM 0 HB1 ALA A 59 1.811 2.536 2.609 1.00 0.00 H new ATOM 0 HB2 ALA A 59 3.233 2.575 3.678 1.00 0.00 H new ATOM 0 HB3 ALA A 59 2.863 3.971 2.639 1.00 0.00 H new ATOM 13 N ILE A 60 3.977 2.580 -0.799 1.00 0.00 N ATOM 14 CA ILE A 60 3.551 2.958 -2.189 1.00 0.00 C ATOM 15 C ILE A 60 2.168 2.387 -2.510 1.00 0.00 C ATOM 16 O ILE A 60 1.276 3.084 -2.971 1.00 0.00 O ATOM 17 CB ILE A 60 4.686 2.441 -3.158 1.00 0.00 C ATOM 18 CG1 ILE A 60 4.458 2.944 -4.606 1.00 0.00 C ATOM 19 CG2 ILE A 60 4.820 0.897 -3.167 1.00 0.00 C ATOM 20 CD1 ILE A 60 4.843 4.436 -4.705 1.00 0.00 C ATOM 0 H ILE A 60 4.937 2.243 -0.722 1.00 0.00 H new ATOM 0 HA ILE A 60 3.439 4.036 -2.305 1.00 0.00 H new ATOM 0 HB ILE A 60 5.617 2.852 -2.768 1.00 0.00 H new ATOM 0 HG12 ILE A 60 5.056 2.357 -5.303 1.00 0.00 H new ATOM 0 HG13 ILE A 60 3.414 2.808 -4.888 1.00 0.00 H new ATOM 0 HG21 ILE A 60 5.616 0.605 -3.852 1.00 0.00 H new ATOM 0 HG22 ILE A 60 5.058 0.547 -2.163 1.00 0.00 H new ATOM 0 HG23 ILE A 60 3.880 0.452 -3.493 1.00 0.00 H new ATOM 0 HD11 ILE A 60 4.682 4.787 -5.724 1.00 0.00 H new ATOM 0 HD12 ILE A 60 4.226 5.017 -4.019 1.00 0.00 H new ATOM 0 HD13 ILE A 60 5.893 4.559 -4.441 1.00 0.00 H new ATOM 32 N ILE A 61 2.030 1.125 -2.226 1.00 0.00 N ATOM 33 CA ILE A 61 0.754 0.431 -2.481 1.00 0.00 C ATOM 34 C ILE A 61 -0.439 0.872 -1.615 1.00 0.00 C ATOM 35 O ILE A 61 -1.458 0.215 -1.541 1.00 0.00 O ATOM 36 CB ILE A 61 1.020 -1.079 -2.320 1.00 0.00 C ATOM 37 CG1 ILE A 61 1.882 -1.400 -1.074 1.00 0.00 C ATOM 38 CG2 ILE A 61 1.679 -1.676 -3.591 1.00 0.00 C ATOM 39 CD1 ILE A 61 1.309 -0.728 0.195 1.00 0.00 C ATOM 0 H ILE A 61 2.762 0.541 -1.822 1.00 0.00 H new ATOM 0 HA ILE A 61 0.439 0.698 -3.490 1.00 0.00 H new ATOM 0 HB ILE A 61 0.045 -1.546 -2.176 1.00 0.00 H new ATOM 0 HG12 ILE A 61 1.926 -2.479 -0.928 1.00 0.00 H new ATOM 0 HG13 ILE A 61 2.904 -1.059 -1.239 1.00 0.00 H new ATOM 0 HG21 ILE A 61 1.853 -2.742 -3.444 1.00 0.00 H new ATOM 0 HG22 ILE A 61 1.019 -1.531 -4.446 1.00 0.00 H new ATOM 0 HG23 ILE A 61 2.629 -1.176 -3.777 1.00 0.00 H new ATOM 0 HD11 ILE A 61 1.937 -0.973 1.052 1.00 0.00 H new ATOM 0 HD12 ILE A 61 1.289 0.353 0.057 1.00 0.00 H new ATOM 0 HD13 ILE A 61 0.296 -1.090 0.372 1.00 0.00 H new ATOM 51 N ARG A 62 -0.282 1.996 -0.976 1.00 0.00 N ATOM 52 CA ARG A 62 -1.351 2.557 -0.110 1.00 0.00 C ATOM 53 C ARG A 62 -1.415 4.024 -0.430 1.00 0.00 C ATOM 54 O ARG A 62 -2.484 4.575 -0.603 1.00 0.00 O ATOM 55 CB ARG A 62 -0.995 2.342 1.380 1.00 0.00 C ATOM 56 CG ARG A 62 -2.193 2.715 2.294 1.00 0.00 C ATOM 57 CD ARG A 62 -3.348 1.694 2.137 1.00 0.00 C ATOM 58 NE ARG A 62 -2.859 0.340 2.538 1.00 0.00 N ATOM 59 CZ ARG A 62 -3.032 -0.083 3.761 1.00 0.00 C ATOM 60 NH1 ARG A 62 -2.337 0.465 4.718 1.00 0.00 N ATOM 61 NH2 ARG A 62 -3.894 -1.037 3.979 1.00 0.00 N ATOM 0 H ARG A 62 0.565 2.563 -1.020 1.00 0.00 H new ATOM 0 HA ARG A 62 -2.310 2.071 -0.287 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -0.716 1.301 1.545 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -0.129 2.949 1.643 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -1.867 2.744 3.334 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -2.549 3.714 2.044 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -4.196 1.987 2.756 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -3.698 1.677 1.105 1.00 0.00 H new ATOM 0 HE ARG A 62 -2.389 -0.255 1.855 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -1.673 1.209 4.504 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -2.457 0.149 5.680 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -4.418 -1.438 3.201 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -4.044 -1.382 4.927 1.00 0.00 H new ATOM 75 N ILE A 63 -0.279 4.640 -0.521 1.00 0.00 N ATOM 76 CA ILE A 63 -0.282 6.066 -0.833 1.00 0.00 C ATOM 77 C ILE A 63 -0.974 6.346 -2.177 1.00 0.00 C ATOM 78 O ILE A 63 -1.894 7.142 -2.255 1.00 0.00 O ATOM 79 CB ILE A 63 1.177 6.464 -0.787 1.00 0.00 C ATOM 80 CG1 ILE A 63 1.587 6.365 0.729 1.00 0.00 C ATOM 81 CG2 ILE A 63 1.345 7.837 -1.394 1.00 0.00 C ATOM 82 CD1 ILE A 63 2.586 7.432 1.126 1.00 0.00 C ATOM 0 H ILE A 63 0.639 4.214 -0.392 1.00 0.00 H new ATOM 0 HA ILE A 63 -0.860 6.662 -0.127 1.00 0.00 H new ATOM 0 HB ILE A 63 1.832 5.820 -1.374 1.00 0.00 H new ATOM 0 HG12 ILE A 63 0.696 6.455 1.350 1.00 0.00 H new ATOM 0 HG13 ILE A 63 2.013 5.381 0.924 1.00 0.00 H new ATOM 0 HG21 ILE A 63 2.396 8.123 -1.361 1.00 0.00 H new ATOM 0 HG22 ILE A 63 1.006 7.821 -2.430 1.00 0.00 H new ATOM 0 HG23 ILE A 63 0.754 8.559 -0.830 1.00 0.00 H new ATOM 0 HD11 ILE A 63 2.837 7.321 2.181 1.00 0.00 H new ATOM 0 HD12 ILE A 63 3.489 7.326 0.525 1.00 0.00 H new ATOM 0 HD13 ILE A 63 2.152 8.418 0.958 1.00 0.00 H new ATOM 94 N LEU A 64 -0.528 5.675 -3.209 1.00 0.00 N ATOM 95 CA LEU A 64 -1.172 5.931 -4.527 1.00 0.00 C ATOM 96 C LEU A 64 -2.655 5.612 -4.501 1.00 0.00 C ATOM 97 O LEU A 64 -3.447 6.248 -5.165 1.00 0.00 O ATOM 98 CB LEU A 64 -0.477 5.079 -5.626 1.00 0.00 C ATOM 99 CG LEU A 64 0.923 5.644 -6.034 1.00 0.00 C ATOM 100 CD1 LEU A 64 0.777 7.050 -6.655 1.00 0.00 C ATOM 101 CD2 LEU A 64 1.892 5.748 -4.841 1.00 0.00 C ATOM 0 H LEU A 64 0.225 4.987 -3.198 1.00 0.00 H new ATOM 0 HA LEU A 64 -1.060 6.992 -4.750 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -0.361 4.056 -5.267 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -1.118 5.037 -6.507 1.00 0.00 H new ATOM 0 HG LEU A 64 1.335 4.940 -6.757 1.00 0.00 H new ATOM 0 HD11 LEU A 64 1.760 7.429 -6.933 1.00 0.00 H new ATOM 0 HD12 LEU A 64 0.146 6.992 -7.542 1.00 0.00 H new ATOM 0 HD13 LEU A 64 0.321 7.723 -5.929 1.00 0.00 H new ATOM 0 HD21 LEU A 64 2.848 6.146 -5.182 1.00 0.00 H new ATOM 0 HD22 LEU A 64 1.471 6.413 -4.087 1.00 0.00 H new ATOM 0 HD23 LEU A 64 2.044 4.759 -4.409 1.00 0.00 H new ATOM 113 N GLN A 65 -2.992 4.646 -3.700 1.00 0.00 N ATOM 114 CA GLN A 65 -4.406 4.215 -3.584 1.00 0.00 C ATOM 115 C GLN A 65 -5.286 5.375 -3.155 1.00 0.00 C ATOM 116 O GLN A 65 -6.470 5.358 -3.412 1.00 0.00 O ATOM 117 CB GLN A 65 -4.429 3.037 -2.581 1.00 0.00 C ATOM 118 CG GLN A 65 -3.798 1.749 -3.231 1.00 0.00 C ATOM 119 CD GLN A 65 -2.499 2.056 -3.989 1.00 0.00 C ATOM 120 OE1 GLN A 65 -2.401 1.865 -5.181 1.00 0.00 O ATOM 121 NE2 GLN A 65 -1.472 2.544 -3.359 1.00 0.00 N ATOM 0 H GLN A 65 -2.337 4.130 -3.112 1.00 0.00 H new ATOM 0 HA GLN A 65 -4.809 3.885 -4.542 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.875 3.306 -1.681 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -5.455 2.832 -2.275 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -3.597 1.013 -2.452 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -4.518 1.300 -3.915 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -1.524 2.716 -2.355 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -0.614 2.755 -3.869 1.00 0.00 H new ATOM 130 N GLN A 66 -4.701 6.356 -2.526 1.00 0.00 N ATOM 131 CA GLN A 66 -5.502 7.514 -2.089 1.00 0.00 C ATOM 132 C GLN A 66 -5.852 8.382 -3.288 1.00 0.00 C ATOM 133 O GLN A 66 -6.858 9.062 -3.294 1.00 0.00 O ATOM 134 CB GLN A 66 -4.690 8.311 -1.095 1.00 0.00 C ATOM 135 CG GLN A 66 -4.551 7.585 0.253 1.00 0.00 C ATOM 136 CD GLN A 66 -4.195 8.654 1.290 1.00 0.00 C ATOM 137 OE1 GLN A 66 -4.904 9.627 1.436 1.00 0.00 O ATOM 138 NE2 GLN A 66 -3.136 8.551 2.035 1.00 0.00 N ATOM 0 H GLN A 66 -3.707 6.399 -2.300 1.00 0.00 H new ATOM 0 HA GLN A 66 -6.428 7.174 -1.625 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -3.699 8.502 -1.507 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -5.162 9.281 -0.937 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -5.480 7.081 0.519 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -3.776 6.820 0.203 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -2.519 7.744 1.936 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -2.921 9.277 2.719 1.00 0.00 H new ATOM 147 N LEU A 67 -5.009 8.338 -4.280 1.00 0.00 N ATOM 148 CA LEU A 67 -5.262 9.148 -5.495 1.00 0.00 C ATOM 149 C LEU A 67 -6.160 8.323 -6.388 1.00 0.00 C ATOM 150 O LEU A 67 -7.144 8.795 -6.926 1.00 0.00 O ATOM 151 CB LEU A 67 -3.946 9.455 -6.215 1.00 0.00 C ATOM 152 CG LEU A 67 -3.105 10.412 -5.331 1.00 0.00 C ATOM 153 CD1 LEU A 67 -2.164 9.634 -4.389 1.00 0.00 C ATOM 154 CD2 LEU A 67 -2.308 11.361 -6.232 1.00 0.00 C ATOM 0 H LEU A 67 -4.158 7.776 -4.299 1.00 0.00 H new ATOM 0 HA LEU A 67 -5.727 10.100 -5.238 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -3.395 8.534 -6.404 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.144 9.912 -7.184 1.00 0.00 H new ATOM 0 HG LEU A 67 -3.782 10.990 -4.701 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -1.591 10.337 -3.785 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -2.754 8.991 -3.735 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -1.482 9.023 -4.980 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -1.715 12.036 -5.615 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -1.646 10.782 -6.875 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -2.995 11.941 -6.847 1.00 0.00 H new ATOM 166 N LEU A 68 -5.793 7.079 -6.512 1.00 0.00 N ATOM 167 CA LEU A 68 -6.606 6.172 -7.367 1.00 0.00 C ATOM 168 C LEU A 68 -7.971 6.130 -6.741 1.00 0.00 C ATOM 169 O LEU A 68 -8.943 6.108 -7.460 1.00 0.00 O ATOM 170 CB LEU A 68 -5.985 4.758 -7.382 1.00 0.00 C ATOM 171 CG LEU A 68 -4.498 4.824 -7.786 1.00 0.00 C ATOM 172 CD1 LEU A 68 -3.871 3.414 -7.751 1.00 0.00 C ATOM 173 CD2 LEU A 68 -4.321 5.420 -9.199 1.00 0.00 C ATOM 0 H LEU A 68 -4.979 6.656 -6.066 1.00 0.00 H new ATOM 0 HA LEU A 68 -6.648 6.523 -8.398 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -6.080 4.302 -6.396 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -6.530 4.123 -8.081 1.00 0.00 H new ATOM 0 HG LEU A 68 -3.994 5.472 -7.069 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -2.821 3.475 -8.038 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -3.948 3.006 -6.743 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -4.400 2.763 -8.447 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -3.261 5.451 -9.450 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -4.848 4.800 -9.924 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -4.729 6.430 -9.221 1.00 0.00 H new ATOM 185 N PHE A 69 -8.010 6.134 -5.434 1.00 0.00 N ATOM 186 CA PHE A 69 -9.330 6.096 -4.720 1.00 0.00 C ATOM 187 C PHE A 69 -10.329 6.983 -5.428 1.00 0.00 C ATOM 188 O PHE A 69 -11.468 6.618 -5.631 1.00 0.00 O ATOM 189 CB PHE A 69 -9.153 6.578 -3.256 1.00 0.00 C ATOM 190 CG PHE A 69 -10.506 6.766 -2.534 1.00 0.00 C ATOM 191 CD1 PHE A 69 -11.217 5.681 -2.057 1.00 0.00 C ATOM 192 CD2 PHE A 69 -11.021 8.038 -2.343 1.00 0.00 C ATOM 193 CE1 PHE A 69 -12.417 5.862 -1.399 1.00 0.00 C ATOM 194 CE2 PHE A 69 -12.221 8.218 -1.686 1.00 0.00 C ATOM 195 CZ PHE A 69 -12.916 7.132 -1.215 1.00 0.00 C ATOM 0 H PHE A 69 -7.190 6.162 -4.828 1.00 0.00 H new ATOM 0 HA PHE A 69 -9.700 5.071 -4.720 1.00 0.00 H new ATOM 0 HB2 PHE A 69 -8.549 5.855 -2.708 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -8.606 7.521 -3.250 1.00 0.00 H new ATOM 0 HD1 PHE A 69 -10.830 4.683 -2.200 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -10.479 8.896 -2.712 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -12.964 5.008 -1.029 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -12.614 9.214 -1.542 1.00 0.00 H new ATOM 0 HZ PHE A 69 -13.855 7.274 -0.700 1.00 0.00 H new ATOM 205 N ILE A 70 -9.866 8.132 -5.810 1.00 0.00 N ATOM 206 CA ILE A 70 -10.786 9.059 -6.506 1.00 0.00 C ATOM 207 C ILE A 70 -11.233 8.527 -7.870 1.00 0.00 C ATOM 208 O ILE A 70 -12.411 8.372 -8.138 1.00 0.00 O ATOM 209 CB ILE A 70 -10.073 10.408 -6.615 1.00 0.00 C ATOM 210 CG1 ILE A 70 -9.727 10.763 -5.128 1.00 0.00 C ATOM 211 CG2 ILE A 70 -11.055 11.442 -7.225 1.00 0.00 C ATOM 212 CD1 ILE A 70 -9.675 12.249 -4.888 1.00 0.00 C ATOM 0 H ILE A 70 -8.911 8.465 -5.675 1.00 0.00 H new ATOM 0 HA ILE A 70 -11.709 9.166 -5.936 1.00 0.00 H new ATOM 0 HB ILE A 70 -9.186 10.397 -7.248 1.00 0.00 H new ATOM 0 HG12 ILE A 70 -10.472 10.317 -4.469 1.00 0.00 H new ATOM 0 HG13 ILE A 70 -8.765 10.322 -4.867 1.00 0.00 H new ATOM 0 HG21 ILE A 70 -10.559 12.409 -7.308 1.00 0.00 H new ATOM 0 HG22 ILE A 70 -11.367 11.108 -8.214 1.00 0.00 H new ATOM 0 HG23 ILE A 70 -11.930 11.537 -6.581 1.00 0.00 H new ATOM 0 HD11 ILE A 70 -9.432 12.440 -3.843 1.00 0.00 H new ATOM 0 HD12 ILE A 70 -8.911 12.694 -5.526 1.00 0.00 H new ATOM 0 HD13 ILE A 70 -10.644 12.689 -5.121 1.00 0.00 H new ATOM 224 N HIS A 71 -10.266 8.231 -8.688 1.00 0.00 N ATOM 225 CA HIS A 71 -10.596 7.715 -10.058 1.00 0.00 C ATOM 226 C HIS A 71 -11.055 6.266 -10.061 1.00 0.00 C ATOM 227 O HIS A 71 -11.493 5.738 -11.065 1.00 0.00 O ATOM 228 CB HIS A 71 -9.352 7.875 -10.957 1.00 0.00 C ATOM 229 CG HIS A 71 -9.086 9.365 -11.229 1.00 0.00 C ATOM 230 ND1 HIS A 71 -8.172 9.750 -12.064 1.00 0.00 N ATOM 231 CD2 HIS A 71 -9.713 10.464 -10.685 1.00 0.00 C ATOM 232 CE1 HIS A 71 -8.278 11.051 -11.994 1.00 0.00 C ATOM 233 NE2 HIS A 71 -9.182 11.545 -11.187 1.00 0.00 N ATOM 0 H HIS A 71 -9.272 8.320 -8.479 1.00 0.00 H new ATOM 0 HA HIS A 71 -11.434 8.300 -10.438 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -8.484 7.425 -10.475 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -9.503 7.347 -11.898 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -10.514 10.436 -9.961 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -7.642 11.696 -12.582 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -9.412 12.521 -10.999 1.00 0.00 H new ATOM 241 N PHE A 72 -10.941 5.660 -8.920 1.00 0.00 N ATOM 242 CA PHE A 72 -11.342 4.255 -8.759 1.00 0.00 C ATOM 243 C PHE A 72 -12.676 4.251 -8.053 1.00 0.00 C ATOM 244 O PHE A 72 -13.397 3.288 -8.195 1.00 0.00 O ATOM 245 CB PHE A 72 -10.282 3.484 -7.925 1.00 0.00 C ATOM 246 CG PHE A 72 -9.016 3.135 -8.752 1.00 0.00 C ATOM 247 CD1 PHE A 72 -8.540 3.923 -9.790 1.00 0.00 C ATOM 248 CD2 PHE A 72 -8.324 1.977 -8.451 1.00 0.00 C ATOM 249 CE1 PHE A 72 -7.414 3.562 -10.500 1.00 0.00 C ATOM 250 CE2 PHE A 72 -7.198 1.615 -9.161 1.00 0.00 C ATOM 251 CZ PHE A 72 -6.740 2.407 -10.188 1.00 0.00 C ATOM 0 H PHE A 72 -10.576 6.097 -8.074 1.00 0.00 H new ATOM 0 HA PHE A 72 -11.419 3.761 -9.727 1.00 0.00 H new ATOM 0 HB2 PHE A 72 -9.995 4.086 -7.063 1.00 0.00 H new ATOM 0 HB3 PHE A 72 -10.725 2.566 -7.539 1.00 0.00 H new ATOM 0 HD1 PHE A 72 -9.060 4.834 -10.046 1.00 0.00 H new ATOM 0 HD2 PHE A 72 -8.671 1.345 -7.647 1.00 0.00 H new ATOM 0 HE1 PHE A 72 -7.061 4.190 -11.304 1.00 0.00 H new ATOM 0 HE2 PHE A 72 -6.673 0.705 -8.909 1.00 0.00 H new ATOM 0 HZ PHE A 72 -5.859 2.123 -10.744 1.00 0.00 H new ATOM 261 N ARG A 73 -13.015 5.276 -7.309 1.00 0.00 N ATOM 262 CA ARG A 73 -14.339 5.221 -6.642 1.00 0.00 C ATOM 263 C ARG A 73 -15.381 5.823 -7.583 1.00 0.00 C ATOM 264 O ARG A 73 -16.361 5.176 -7.901 1.00 0.00 O ATOM 265 CB ARG A 73 -14.280 6.008 -5.302 1.00 0.00 C ATOM 266 CG ARG A 73 -15.564 5.740 -4.456 1.00 0.00 C ATOM 267 CD ARG A 73 -16.755 6.663 -4.832 1.00 0.00 C ATOM 268 NE ARG A 73 -16.389 8.075 -4.515 1.00 0.00 N ATOM 269 CZ ARG A 73 -16.492 8.524 -3.293 1.00 0.00 C ATOM 270 NH1 ARG A 73 -15.595 8.168 -2.420 1.00 0.00 N ATOM 271 NH2 ARG A 73 -17.486 9.312 -2.992 1.00 0.00 N ATOM 0 H ARG A 73 -12.455 6.112 -7.143 1.00 0.00 H new ATOM 0 HA ARG A 73 -14.612 4.190 -6.418 1.00 0.00 H new ATOM 0 HB2 ARG A 73 -13.396 5.711 -4.737 1.00 0.00 H new ATOM 0 HB3 ARG A 73 -14.186 7.075 -5.504 1.00 0.00 H new ATOM 0 HG2 ARG A 73 -15.865 4.700 -4.586 1.00 0.00 H new ATOM 0 HG3 ARG A 73 -15.329 5.875 -3.400 1.00 0.00 H new ATOM 0 HD2 ARG A 73 -16.990 6.563 -5.892 1.00 0.00 H new ATOM 0 HD3 ARG A 73 -17.648 6.371 -4.279 1.00 0.00 H new ATOM 0 HE ARG A 73 -16.057 8.692 -5.256 1.00 0.00 H new ATOM 0 HH11 ARG A 73 -14.832 7.550 -2.696 1.00 0.00 H new ATOM 0 HH12 ARG A 73 -15.655 8.507 -1.460 1.00 0.00 H new ATOM 0 HH21 ARG A 73 -18.168 9.568 -3.706 1.00 0.00 H new ATOM 0 HH22 ARG A 73 -17.582 9.672 -2.042 1.00 0.00 H new ATOM 285 N ILE A 74 -15.148 7.034 -8.022 1.00 0.00 N ATOM 286 CA ILE A 74 -16.117 7.715 -8.945 1.00 0.00 C ATOM 287 C ILE A 74 -16.598 6.804 -10.089 1.00 0.00 C ATOM 288 O ILE A 74 -17.765 6.800 -10.431 1.00 0.00 O ATOM 289 CB ILE A 74 -15.431 8.991 -9.529 1.00 0.00 C ATOM 290 CG1 ILE A 74 -15.078 9.959 -8.356 1.00 0.00 C ATOM 291 CG2 ILE A 74 -16.403 9.708 -10.509 1.00 0.00 C ATOM 292 CD1 ILE A 74 -14.349 11.211 -8.884 1.00 0.00 C ATOM 0 H ILE A 74 -14.325 7.586 -7.781 1.00 0.00 H new ATOM 0 HA ILE A 74 -17.004 7.977 -8.368 1.00 0.00 H new ATOM 0 HB ILE A 74 -14.525 8.706 -10.064 1.00 0.00 H new ATOM 0 HG12 ILE A 74 -15.989 10.255 -7.835 1.00 0.00 H new ATOM 0 HG13 ILE A 74 -14.448 9.444 -7.630 1.00 0.00 H new ATOM 0 HG21 ILE A 74 -15.921 10.598 -10.914 1.00 0.00 H new ATOM 0 HG22 ILE A 74 -16.662 9.032 -11.324 1.00 0.00 H new ATOM 0 HG23 ILE A 74 -17.309 9.997 -9.976 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -14.112 11.873 -8.051 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -13.427 10.912 -9.383 1.00 0.00 H new ATOM 0 HD13 ILE A 74 -14.992 11.735 -9.592 1.00 0.00 H new ATOM 304 N GLY A 75 -15.694 6.051 -10.655 1.00 0.00 N ATOM 305 CA GLY A 75 -16.069 5.132 -11.784 1.00 0.00 C ATOM 306 C GLY A 75 -17.142 4.101 -11.403 1.00 0.00 C ATOM 307 O GLY A 75 -18.029 3.810 -12.179 1.00 0.00 O ATOM 0 H GLY A 75 -14.710 6.028 -10.389 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -16.430 5.728 -12.622 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -15.177 4.607 -12.126 1.00 0.00 H new ATOM 311 N CYS A 76 -17.059 3.574 -10.210 1.00 0.00 N ATOM 312 CA CYS A 76 -18.071 2.552 -9.769 1.00 0.00 C ATOM 313 C CYS A 76 -19.394 3.145 -9.295 1.00 0.00 C ATOM 314 O CYS A 76 -20.284 2.458 -8.824 1.00 0.00 O ATOM 315 CB CYS A 76 -17.468 1.729 -8.645 1.00 0.00 C ATOM 316 SG CYS A 76 -16.089 0.647 -9.084 1.00 0.00 S ATOM 0 H CYS A 76 -16.342 3.801 -9.521 1.00 0.00 H new ATOM 0 HA CYS A 76 -18.305 1.945 -10.644 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -17.130 2.412 -7.866 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -18.257 1.116 -8.211 1.00 0.00 H new ATOM 0 HG CYS A 76 -15.133 0.787 -8.214 1.00 0.00 H new ATOM 322 N ARG A 77 -19.484 4.421 -9.468 1.00 0.00 N ATOM 323 CA ARG A 77 -20.701 5.173 -9.054 1.00 0.00 C ATOM 324 C ARG A 77 -21.756 5.029 -10.131 1.00 0.00 C ATOM 325 O ARG A 77 -22.938 5.121 -9.869 1.00 0.00 O ATOM 326 CB ARG A 77 -20.327 6.656 -8.857 1.00 0.00 C ATOM 327 CG ARG A 77 -21.455 7.447 -8.142 1.00 0.00 C ATOM 328 CD ARG A 77 -21.702 6.836 -6.749 1.00 0.00 C ATOM 329 NE ARG A 77 -22.464 7.811 -5.911 1.00 0.00 N ATOM 330 CZ ARG A 77 -22.502 7.635 -4.617 1.00 0.00 C ATOM 331 NH1 ARG A 77 -21.378 7.442 -3.986 1.00 0.00 N ATOM 332 NH2 ARG A 77 -23.649 7.657 -4.003 1.00 0.00 N ATOM 0 H ARG A 77 -18.753 4.995 -9.888 1.00 0.00 H new ATOM 0 HA ARG A 77 -21.096 4.780 -8.117 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -19.409 6.725 -8.273 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -20.123 7.111 -9.826 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -21.175 8.496 -8.047 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -22.370 7.413 -8.734 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -22.260 5.904 -6.842 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -20.752 6.593 -6.272 1.00 0.00 H new ATOM 0 HE ARG A 77 -22.946 8.600 -6.342 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -20.499 7.431 -4.503 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -21.378 7.302 -2.976 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -24.508 7.811 -4.532 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -23.689 7.521 -2.993 1.00 0.00 H new ATOM 346 N HIS A 78 -21.285 4.795 -11.328 1.00 0.00 N ATOM 347 CA HIS A 78 -22.211 4.637 -12.474 1.00 0.00 C ATOM 348 C HIS A 78 -23.329 3.648 -12.162 1.00 0.00 C ATOM 349 O HIS A 78 -24.458 3.859 -12.558 1.00 0.00 O ATOM 350 CB HIS A 78 -21.393 4.172 -13.701 1.00 0.00 C ATOM 351 CG HIS A 78 -20.886 2.717 -13.633 1.00 0.00 C ATOM 352 ND1 HIS A 78 -20.916 1.947 -14.679 1.00 0.00 N ATOM 353 CD2 HIS A 78 -20.351 2.027 -12.572 1.00 0.00 C ATOM 354 CE1 HIS A 78 -20.401 0.840 -14.215 1.00 0.00 C ATOM 355 NE2 HIS A 78 -20.041 0.822 -12.960 1.00 0.00 N ATOM 0 H HIS A 78 -20.295 4.707 -11.556 1.00 0.00 H new ATOM 0 HA HIS A 78 -22.689 5.594 -12.683 1.00 0.00 H new ATOM 0 HB2 HIS A 78 -22.009 4.285 -14.593 1.00 0.00 H new ATOM 0 HB3 HIS A 78 -20.536 4.834 -13.819 1.00 0.00 H new ATOM 0 HD2 HIS A 78 -20.210 2.420 -11.576 1.00 0.00 H new ATOM 0 HE1 HIS A 78 -20.278 -0.028 -14.846 1.00 0.00 H new ATOM 0 HE2 HIS A 78 -19.625 0.062 -12.422 1.00 0.00 H new ATOM 363 N SER A 79 -22.998 2.597 -11.463 1.00 0.00 N ATOM 364 CA SER A 79 -24.026 1.579 -11.115 1.00 0.00 C ATOM 365 C SER A 79 -23.634 0.701 -9.903 1.00 0.00 C ATOM 366 O SER A 79 -24.024 -0.444 -9.801 1.00 0.00 O ATOM 367 CB SER A 79 -24.243 0.740 -12.377 1.00 0.00 C ATOM 368 OG SER A 79 -25.147 1.420 -13.245 1.00 0.00 O ATOM 0 H SER A 79 -22.059 2.400 -11.118 1.00 0.00 H new ATOM 0 HA SER A 79 -24.945 2.073 -10.800 1.00 0.00 H new ATOM 0 HB2 SER A 79 -23.293 0.571 -12.883 1.00 0.00 H new ATOM 0 HB3 SER A 79 -24.642 -0.239 -12.112 1.00 0.00 H new ATOM 0 HG SER A 79 -25.281 2.337 -12.925 1.00 0.00 H new ATOM 374 N ARG A 80 -22.856 1.262 -9.017 1.00 0.00 N ATOM 375 CA ARG A 80 -22.384 0.557 -7.770 1.00 0.00 C ATOM 376 C ARG A 80 -21.770 -0.845 -7.928 1.00 0.00 C ATOM 377 O ARG A 80 -21.557 -1.551 -6.963 1.00 0.00 O ATOM 378 CB ARG A 80 -23.622 0.543 -6.802 1.00 0.00 C ATOM 379 CG ARG A 80 -23.380 -0.007 -5.364 1.00 0.00 C ATOM 380 CD ARG A 80 -22.308 0.797 -4.604 1.00 0.00 C ATOM 381 NE ARG A 80 -20.956 0.443 -5.125 1.00 0.00 N ATOM 382 CZ ARG A 80 -19.941 1.189 -4.796 1.00 0.00 C ATOM 383 NH1 ARG A 80 -19.681 2.259 -5.490 1.00 0.00 N ATOM 384 NH2 ARG A 80 -19.225 0.827 -3.773 1.00 0.00 N ATOM 0 H ARG A 80 -22.510 2.218 -9.103 1.00 0.00 H new ATOM 0 HA ARG A 80 -21.527 1.110 -7.387 1.00 0.00 H new ATOM 0 HB2 ARG A 80 -23.999 1.562 -6.717 1.00 0.00 H new ATOM 0 HB3 ARG A 80 -24.410 -0.051 -7.265 1.00 0.00 H new ATOM 0 HG2 ARG A 80 -24.315 0.020 -4.805 1.00 0.00 H new ATOM 0 HG3 ARG A 80 -23.074 -1.051 -5.423 1.00 0.00 H new ATOM 0 HD2 ARG A 80 -22.487 1.865 -4.724 1.00 0.00 H new ATOM 0 HD3 ARG A 80 -22.366 0.582 -3.537 1.00 0.00 H new ATOM 0 HE ARG A 80 -20.829 -0.369 -5.729 1.00 0.00 H new ATOM 0 HH11 ARG A 80 -20.270 2.507 -6.285 1.00 0.00 H new ATOM 0 HH12 ARG A 80 -18.888 2.849 -5.239 1.00 0.00 H new ATOM 0 HH21 ARG A 80 -19.466 -0.018 -3.256 1.00 0.00 H new ATOM 0 HH22 ARG A 80 -18.423 1.388 -3.488 1.00 0.00 H new ATOM 398 N ILE A 81 -21.466 -1.220 -9.133 1.00 0.00 N ATOM 399 CA ILE A 81 -20.865 -2.584 -9.367 1.00 0.00 C ATOM 400 C ILE A 81 -19.616 -2.824 -8.522 1.00 0.00 C ATOM 401 O ILE A 81 -19.258 -3.945 -8.221 1.00 0.00 O ATOM 402 CB ILE A 81 -20.498 -2.780 -10.891 1.00 0.00 C ATOM 403 CG1 ILE A 81 -21.793 -2.851 -11.741 1.00 0.00 C ATOM 404 CG2 ILE A 81 -19.715 -4.093 -11.141 1.00 0.00 C ATOM 405 CD1 ILE A 81 -22.117 -1.479 -12.274 1.00 0.00 C ATOM 0 H ILE A 81 -21.601 -0.655 -9.971 1.00 0.00 H new ATOM 0 HA ILE A 81 -21.623 -3.308 -9.069 1.00 0.00 H new ATOM 0 HB ILE A 81 -19.877 -1.930 -11.173 1.00 0.00 H new ATOM 0 HG12 ILE A 81 -21.662 -3.552 -12.565 1.00 0.00 H new ATOM 0 HG13 ILE A 81 -22.619 -3.222 -11.135 1.00 0.00 H new ATOM 0 HG21 ILE A 81 -19.485 -4.183 -12.203 1.00 0.00 H new ATOM 0 HG22 ILE A 81 -18.787 -4.078 -10.569 1.00 0.00 H new ATOM 0 HG23 ILE A 81 -20.321 -4.943 -10.827 1.00 0.00 H new ATOM 0 HD11 ILE A 81 -23.027 -1.527 -12.872 1.00 0.00 H new ATOM 0 HD12 ILE A 81 -22.265 -0.791 -11.442 1.00 0.00 H new ATOM 0 HD13 ILE A 81 -21.293 -1.126 -12.894 1.00 0.00 H new ATOM 417 N GLY A 82 -19.002 -1.735 -8.175 1.00 0.00 N ATOM 418 CA GLY A 82 -17.755 -1.782 -7.345 1.00 0.00 C ATOM 419 C GLY A 82 -16.707 -2.677 -7.994 1.00 0.00 C ATOM 420 O GLY A 82 -16.058 -3.471 -7.348 1.00 0.00 O ATOM 0 H GLY A 82 -19.309 -0.796 -8.431 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -17.355 -0.775 -7.224 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -17.990 -2.154 -6.348 1.00 0.00 H new ATOM 424 N VAL A 83 -16.586 -2.506 -9.278 1.00 0.00 N ATOM 425 CA VAL A 83 -15.608 -3.298 -10.075 1.00 0.00 C ATOM 426 C VAL A 83 -14.157 -3.060 -9.607 1.00 0.00 C ATOM 427 O VAL A 83 -13.334 -3.956 -9.630 1.00 0.00 O ATOM 428 CB VAL A 83 -15.883 -2.901 -11.564 1.00 0.00 C ATOM 429 CG1 VAL A 83 -15.767 -1.390 -11.847 1.00 0.00 C ATOM 430 CG2 VAL A 83 -14.940 -3.657 -12.493 1.00 0.00 C ATOM 0 H VAL A 83 -17.134 -1.838 -9.821 1.00 0.00 H new ATOM 0 HA VAL A 83 -15.732 -4.373 -9.946 1.00 0.00 H new ATOM 0 HB VAL A 83 -16.921 -3.176 -11.753 1.00 0.00 H new ATOM 0 HG11 VAL A 83 -15.972 -1.200 -12.901 1.00 0.00 H new ATOM 0 HG12 VAL A 83 -16.487 -0.849 -11.234 1.00 0.00 H new ATOM 0 HG13 VAL A 83 -14.759 -1.051 -11.607 1.00 0.00 H new ATOM 0 HG21 VAL A 83 -15.141 -3.372 -13.526 1.00 0.00 H new ATOM 0 HG22 VAL A 83 -13.908 -3.411 -12.243 1.00 0.00 H new ATOM 0 HG23 VAL A 83 -15.096 -4.729 -12.375 1.00 0.00 H new ATOM 440 N THR A 84 -13.906 -1.848 -9.203 1.00 0.00 N ATOM 441 CA THR A 84 -12.544 -1.447 -8.706 1.00 0.00 C ATOM 442 C THR A 84 -12.520 -1.589 -7.170 1.00 0.00 C ATOM 443 O THR A 84 -11.639 -2.182 -6.587 1.00 0.00 O ATOM 444 CB THR A 84 -12.269 0.016 -9.091 1.00 0.00 C ATOM 445 OG1 THR A 84 -13.400 0.682 -8.552 1.00 0.00 O ATOM 446 CG2 THR A 84 -12.411 0.293 -10.588 1.00 0.00 C ATOM 0 H THR A 84 -14.596 -1.097 -9.193 1.00 0.00 H new ATOM 0 HA THR A 84 -11.780 -2.084 -9.152 1.00 0.00 H new ATOM 0 HB THR A 84 -11.268 0.298 -8.764 1.00 0.00 H new ATOM 0 HG1 THR A 84 -14.090 0.765 -9.243 1.00 0.00 H new ATOM 0 HG21 THR A 84 -12.202 1.345 -10.785 1.00 0.00 H new ATOM 0 HG22 THR A 84 -11.705 -0.327 -11.141 1.00 0.00 H new ATOM 0 HG23 THR A 84 -13.427 0.059 -10.907 1.00 0.00 H new ATOM 454 N ARG A 85 -13.525 -0.991 -6.586 1.00 0.00 N ATOM 455 CA ARG A 85 -13.761 -0.968 -5.103 1.00 0.00 C ATOM 456 C ARG A 85 -12.511 -0.563 -4.296 1.00 0.00 C ATOM 457 O ARG A 85 -12.216 -1.081 -3.237 1.00 0.00 O ATOM 458 CB ARG A 85 -14.298 -2.392 -4.730 1.00 0.00 C ATOM 459 CG ARG A 85 -14.721 -2.492 -3.239 1.00 0.00 C ATOM 460 CD ARG A 85 -15.848 -3.545 -3.064 1.00 0.00 C ATOM 461 NE ARG A 85 -15.420 -4.860 -3.633 1.00 0.00 N ATOM 462 CZ ARG A 85 -16.306 -5.801 -3.821 1.00 0.00 C ATOM 463 NH1 ARG A 85 -16.988 -5.805 -4.932 1.00 0.00 N ATOM 464 NH2 ARG A 85 -16.475 -6.702 -2.892 1.00 0.00 N ATOM 0 H ARG A 85 -14.239 -0.485 -7.110 1.00 0.00 H new ATOM 0 HA ARG A 85 -14.488 -0.199 -4.840 1.00 0.00 H new ATOM 0 HB2 ARG A 85 -15.151 -2.633 -5.364 1.00 0.00 H new ATOM 0 HB3 ARG A 85 -13.527 -3.134 -4.937 1.00 0.00 H new ATOM 0 HG2 ARG A 85 -13.861 -2.766 -2.628 1.00 0.00 H new ATOM 0 HG3 ARG A 85 -15.065 -1.520 -2.886 1.00 0.00 H new ATOM 0 HD2 ARG A 85 -16.088 -3.659 -2.007 1.00 0.00 H new ATOM 0 HD3 ARG A 85 -16.755 -3.203 -3.562 1.00 0.00 H new ATOM 0 HE ARG A 85 -14.442 -5.021 -3.873 1.00 0.00 H new ATOM 0 HH11 ARG A 85 -16.825 -5.083 -5.633 1.00 0.00 H new ATOM 0 HH12 ARG A 85 -17.685 -6.530 -5.100 1.00 0.00 H new ATOM 0 HH21 ARG A 85 -15.920 -6.663 -2.037 1.00 0.00 H new ATOM 0 HH22 ARG A 85 -17.162 -7.445 -3.021 1.00 0.00 H new ATOM 478 N GLN A 86 -11.796 0.384 -4.846 1.00 0.00 N ATOM 479 CA GLN A 86 -10.545 0.902 -4.188 1.00 0.00 C ATOM 480 C GLN A 86 -10.447 2.438 -4.262 1.00 0.00 C ATOM 481 O GLN A 86 -9.568 2.953 -3.589 1.00 0.00 O ATOM 482 CB GLN A 86 -9.301 0.285 -4.877 1.00 0.00 C ATOM 483 CG GLN A 86 -9.128 -1.190 -4.487 1.00 0.00 C ATOM 484 CD GLN A 86 -7.838 -1.707 -5.137 1.00 0.00 C ATOM 485 OE1 GLN A 86 -6.894 -0.974 -5.354 1.00 0.00 O ATOM 486 NE2 GLN A 86 -7.752 -2.959 -5.471 1.00 0.00 N ATOM 487 OXT GLN A 86 -11.248 3.014 -4.983 1.00 0.00 O ATOM 0 H GLN A 86 -12.024 0.830 -5.735 1.00 0.00 H new ATOM 0 HA GLN A 86 -10.585 0.614 -3.137 1.00 0.00 H new ATOM 0 HB2 GLN A 86 -9.402 0.369 -5.959 1.00 0.00 H new ATOM 0 HB3 GLN A 86 -8.410 0.846 -4.595 1.00 0.00 H new ATOM 0 HG2 GLN A 86 -9.076 -1.293 -3.403 1.00 0.00 H new ATOM 0 HG3 GLN A 86 -9.984 -1.775 -4.822 1.00 0.00 H new ATOM 0 HE21 GLN A 86 -8.535 -3.588 -5.296 1.00 0.00 H new ATOM 0 HE22 GLN A 86 -6.901 -3.313 -5.908 1.00 0.00 H new TER 496 GLN A 86