USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 259 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 78 HIS : no HE2:sc= -3.01 K(o=-2.6,f=-5!) USER MOD Set 1.2: A 79 SER OG : rot 99:sc= 0.377 USER MOD Single : A 65 GLN : amide:sc= -14.4! C(o=-14!,f=-7.4!) USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 71 HIS : no HD1:sc= -0.496 X(o=-0.5,f=-0.11) USER MOD Single : A 76 CYS SG : rot 82:sc= 1.01 USER MOD Single : A 84 THR OG1 : rot 180:sc= 0 USER MOD Single : A 86 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 59 5.482 2.988 1.063 1.00 0.00 N ATOM 2 CA ALA A 59 4.188 2.282 0.834 1.00 0.00 C ATOM 3 C ALA A 59 3.576 2.791 -0.487 1.00 0.00 C ATOM 4 O ALA A 59 2.478 3.319 -0.516 1.00 0.00 O ATOM 5 CB ALA A 59 3.237 2.571 2.013 1.00 0.00 C ATOM 0 HA ALA A 59 4.347 1.206 0.767 1.00 0.00 H new ATOM 0 HB1 ALA A 59 2.290 2.057 1.851 1.00 0.00 H new ATOM 0 HB2 ALA A 59 3.688 2.216 2.940 1.00 0.00 H new ATOM 0 HB3 ALA A 59 3.060 3.644 2.083 1.00 0.00 H new ATOM 13 N ILE A 60 4.304 2.619 -1.560 1.00 0.00 N ATOM 14 CA ILE A 60 3.816 3.073 -2.907 1.00 0.00 C ATOM 15 C ILE A 60 2.370 2.634 -3.106 1.00 0.00 C ATOM 16 O ILE A 60 1.485 3.417 -3.421 1.00 0.00 O ATOM 17 CB ILE A 60 4.766 2.461 -4.004 1.00 0.00 C ATOM 18 CG1 ILE A 60 6.203 3.091 -3.993 1.00 0.00 C ATOM 19 CG2 ILE A 60 4.190 2.683 -5.420 1.00 0.00 C ATOM 20 CD1 ILE A 60 7.015 2.800 -2.709 1.00 0.00 C ATOM 0 H ILE A 60 5.225 2.180 -1.566 1.00 0.00 H new ATOM 0 HA ILE A 60 3.839 4.160 -2.984 1.00 0.00 H new ATOM 0 HB ILE A 60 4.834 1.400 -3.762 1.00 0.00 H new ATOM 0 HG12 ILE A 60 6.758 2.716 -4.853 1.00 0.00 H new ATOM 0 HG13 ILE A 60 6.115 4.170 -4.117 1.00 0.00 H new ATOM 0 HG21 ILE A 60 4.865 2.251 -6.159 1.00 0.00 H new ATOM 0 HG22 ILE A 60 3.214 2.203 -5.495 1.00 0.00 H new ATOM 0 HG23 ILE A 60 4.084 3.752 -5.606 1.00 0.00 H new ATOM 0 HD11 ILE A 60 7.995 3.271 -2.784 1.00 0.00 H new ATOM 0 HD12 ILE A 60 6.485 3.200 -1.845 1.00 0.00 H new ATOM 0 HD13 ILE A 60 7.138 1.723 -2.593 1.00 0.00 H new ATOM 32 N ILE A 61 2.181 1.367 -2.883 1.00 0.00 N ATOM 33 CA ILE A 61 0.844 0.781 -3.034 1.00 0.00 C ATOM 34 C ILE A 61 -0.215 1.253 -2.028 1.00 0.00 C ATOM 35 O ILE A 61 -1.267 0.664 -1.888 1.00 0.00 O ATOM 36 CB ILE A 61 1.020 -0.745 -2.982 1.00 0.00 C ATOM 37 CG1 ILE A 61 1.953 -1.217 -1.839 1.00 0.00 C ATOM 38 CG2 ILE A 61 1.568 -1.232 -4.337 1.00 0.00 C ATOM 39 CD1 ILE A 61 1.541 -0.590 -0.490 1.00 0.00 C ATOM 0 H ILE A 61 2.910 0.713 -2.600 1.00 0.00 H new ATOM 0 HA ILE A 61 0.440 1.125 -3.986 1.00 0.00 H new ATOM 0 HB ILE A 61 0.040 -1.177 -2.778 1.00 0.00 H new ATOM 0 HG12 ILE A 61 1.920 -2.304 -1.764 1.00 0.00 H new ATOM 0 HG13 ILE A 61 2.983 -0.945 -2.070 1.00 0.00 H new ATOM 0 HG21 ILE A 61 1.696 -2.314 -4.310 1.00 0.00 H new ATOM 0 HG22 ILE A 61 0.866 -0.970 -5.129 1.00 0.00 H new ATOM 0 HG23 ILE A 61 2.530 -0.757 -4.532 1.00 0.00 H new ATOM 0 HD11 ILE A 61 2.213 -0.939 0.294 1.00 0.00 H new ATOM 0 HD12 ILE A 61 1.599 0.496 -0.561 1.00 0.00 H new ATOM 0 HD13 ILE A 61 0.519 -0.884 -0.249 1.00 0.00 H new ATOM 51 N ARG A 62 0.085 2.327 -1.353 1.00 0.00 N ATOM 52 CA ARG A 62 -0.857 2.899 -0.354 1.00 0.00 C ATOM 53 C ARG A 62 -0.931 4.380 -0.600 1.00 0.00 C ATOM 54 O ARG A 62 -1.994 4.966 -0.539 1.00 0.00 O ATOM 55 CB ARG A 62 -0.330 2.614 1.060 1.00 0.00 C ATOM 56 CG ARG A 62 -1.329 3.010 2.176 1.00 0.00 C ATOM 57 CD ARG A 62 -2.516 2.028 2.267 1.00 0.00 C ATOM 58 NE ARG A 62 -3.458 2.222 1.120 1.00 0.00 N ATOM 59 CZ ARG A 62 -4.365 1.309 0.875 1.00 0.00 C ATOM 60 NH1 ARG A 62 -4.928 0.692 1.880 1.00 0.00 N ATOM 61 NH2 ARG A 62 -4.687 1.036 -0.357 1.00 0.00 N ATOM 0 H ARG A 62 0.960 2.841 -1.454 1.00 0.00 H new ATOM 0 HA ARG A 62 -1.848 2.455 -0.445 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -0.100 1.552 1.148 1.00 0.00 H new ATOM 0 HB3 ARG A 62 0.604 3.156 1.209 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -0.809 3.040 3.134 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -1.704 4.015 1.986 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -2.146 1.003 2.270 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -3.046 2.178 3.208 1.00 0.00 H new ATOM 0 HE ARG A 62 -3.394 3.056 0.536 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -4.659 0.924 2.836 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -5.636 -0.022 1.708 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -4.234 1.532 -1.124 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -5.392 0.326 -0.554 1.00 0.00 H new ATOM 75 N ILE A 63 0.197 4.953 -0.879 1.00 0.00 N ATOM 76 CA ILE A 63 0.224 6.391 -1.137 1.00 0.00 C ATOM 77 C ILE A 63 -0.559 6.713 -2.417 1.00 0.00 C ATOM 78 O ILE A 63 -1.486 7.504 -2.411 1.00 0.00 O ATOM 79 CB ILE A 63 1.697 6.734 -1.193 1.00 0.00 C ATOM 80 CG1 ILE A 63 2.205 6.561 0.279 1.00 0.00 C ATOM 81 CG2 ILE A 63 1.893 8.126 -1.757 1.00 0.00 C ATOM 82 CD1 ILE A 63 3.354 7.480 0.597 1.00 0.00 C ATOM 0 H ILE A 63 1.098 4.479 -0.937 1.00 0.00 H new ATOM 0 HA ILE A 63 -0.266 6.994 -0.372 1.00 0.00 H new ATOM 0 HB ILE A 63 2.271 6.091 -1.860 1.00 0.00 H new ATOM 0 HG12 ILE A 63 1.385 6.756 0.970 1.00 0.00 H new ATOM 0 HG13 ILE A 63 2.515 5.528 0.435 1.00 0.00 H new ATOM 0 HG21 ILE A 63 2.957 8.358 -1.791 1.00 0.00 H new ATOM 0 HG22 ILE A 63 1.479 8.172 -2.764 1.00 0.00 H new ATOM 0 HG23 ILE A 63 1.384 8.851 -1.122 1.00 0.00 H new ATOM 0 HD11 ILE A 63 3.671 7.323 1.628 1.00 0.00 H new ATOM 0 HD12 ILE A 63 4.186 7.268 -0.075 1.00 0.00 H new ATOM 0 HD13 ILE A 63 3.038 8.515 0.468 1.00 0.00 H new ATOM 94 N LEU A 64 -0.173 6.065 -3.486 1.00 0.00 N ATOM 95 CA LEU A 64 -0.874 6.323 -4.784 1.00 0.00 C ATOM 96 C LEU A 64 -2.362 5.996 -4.675 1.00 0.00 C ATOM 97 O LEU A 64 -3.215 6.590 -5.314 1.00 0.00 O ATOM 98 CB LEU A 64 -0.259 5.450 -5.903 1.00 0.00 C ATOM 99 CG LEU A 64 1.288 5.594 -5.986 1.00 0.00 C ATOM 100 CD1 LEU A 64 1.792 4.689 -7.123 1.00 0.00 C ATOM 101 CD2 LEU A 64 1.699 7.053 -6.290 1.00 0.00 C ATOM 0 H LEU A 64 0.582 5.381 -3.520 1.00 0.00 H new ATOM 0 HA LEU A 64 -0.753 7.380 -5.023 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -0.515 4.405 -5.727 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -0.699 5.729 -6.861 1.00 0.00 H new ATOM 0 HG LEU A 64 1.723 5.309 -5.028 1.00 0.00 H new ATOM 0 HD11 LEU A 64 2.876 4.773 -7.201 1.00 0.00 H new ATOM 0 HD12 LEU A 64 1.522 3.654 -6.911 1.00 0.00 H new ATOM 0 HD13 LEU A 64 1.335 4.998 -8.063 1.00 0.00 H new ATOM 0 HD21 LEU A 64 2.786 7.122 -6.342 1.00 0.00 H new ATOM 0 HD22 LEU A 64 1.270 7.361 -7.244 1.00 0.00 H new ATOM 0 HD23 LEU A 64 1.331 7.707 -5.499 1.00 0.00 H new ATOM 113 N GLN A 65 -2.619 5.044 -3.823 1.00 0.00 N ATOM 114 CA GLN A 65 -4.006 4.583 -3.599 1.00 0.00 C ATOM 115 C GLN A 65 -4.893 5.678 -3.068 1.00 0.00 C ATOM 116 O GLN A 65 -6.095 5.556 -3.149 1.00 0.00 O ATOM 117 CB GLN A 65 -3.926 3.378 -2.651 1.00 0.00 C ATOM 118 CG GLN A 65 -3.445 2.125 -3.469 1.00 0.00 C ATOM 119 CD GLN A 65 -2.183 2.425 -4.298 1.00 0.00 C ATOM 120 OE1 GLN A 65 -2.130 2.185 -5.482 1.00 0.00 O ATOM 121 NE2 GLN A 65 -1.141 2.955 -3.734 1.00 0.00 N ATOM 0 H GLN A 65 -1.913 4.562 -3.267 1.00 0.00 H new ATOM 0 HA GLN A 65 -4.468 4.290 -4.542 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.234 3.585 -1.835 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -4.900 3.185 -2.202 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -3.241 1.302 -2.784 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -4.245 1.797 -4.133 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -1.154 3.169 -2.737 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -0.309 3.157 -4.288 1.00 0.00 H new ATOM 130 N GLN A 66 -4.324 6.726 -2.540 1.00 0.00 N ATOM 131 CA GLN A 66 -5.187 7.808 -2.030 1.00 0.00 C ATOM 132 C GLN A 66 -5.819 8.476 -3.245 1.00 0.00 C ATOM 133 O GLN A 66 -6.912 8.999 -3.183 1.00 0.00 O ATOM 134 CB GLN A 66 -4.336 8.821 -1.271 1.00 0.00 C ATOM 135 CG GLN A 66 -3.853 8.333 0.109 1.00 0.00 C ATOM 136 CD GLN A 66 -3.257 9.546 0.857 1.00 0.00 C ATOM 137 OE1 GLN A 66 -3.964 10.437 1.277 1.00 0.00 O ATOM 138 NE2 GLN A 66 -1.974 9.638 1.053 1.00 0.00 N ATOM 0 H GLN A 66 -3.319 6.872 -2.444 1.00 0.00 H new ATOM 0 HA GLN A 66 -5.950 7.422 -1.354 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -3.467 9.076 -1.878 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -4.913 9.736 -1.139 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -4.681 7.905 0.674 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -3.105 7.548 -0.004 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -1.352 8.905 0.712 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -1.590 10.443 1.548 1.00 0.00 H new ATOM 147 N LEU A 67 -5.098 8.424 -4.330 1.00 0.00 N ATOM 148 CA LEU A 67 -5.603 9.037 -5.577 1.00 0.00 C ATOM 149 C LEU A 67 -6.491 8.007 -6.239 1.00 0.00 C ATOM 150 O LEU A 67 -7.614 8.286 -6.613 1.00 0.00 O ATOM 151 CB LEU A 67 -4.448 9.397 -6.521 1.00 0.00 C ATOM 152 CG LEU A 67 -3.587 10.510 -5.881 1.00 0.00 C ATOM 153 CD1 LEU A 67 -2.487 9.911 -4.977 1.00 0.00 C ATOM 154 CD2 LEU A 67 -2.973 11.369 -6.993 1.00 0.00 C ATOM 0 H LEU A 67 -4.181 7.982 -4.401 1.00 0.00 H new ATOM 0 HA LEU A 67 -6.144 9.956 -5.353 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -3.836 8.516 -6.717 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.840 9.732 -7.481 1.00 0.00 H new ATOM 0 HG LEU A 67 -4.220 11.134 -5.250 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -1.897 10.716 -4.540 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -2.948 9.326 -4.181 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -1.839 9.267 -5.571 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -2.364 12.157 -6.550 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -2.349 10.745 -7.633 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -3.769 11.817 -7.588 1.00 0.00 H new ATOM 166 N LEU A 68 -5.966 6.815 -6.353 1.00 0.00 N ATOM 167 CA LEU A 68 -6.804 5.758 -7.006 1.00 0.00 C ATOM 168 C LEU A 68 -8.091 5.597 -6.219 1.00 0.00 C ATOM 169 O LEU A 68 -9.118 5.267 -6.784 1.00 0.00 O ATOM 170 CB LEU A 68 -6.077 4.404 -7.033 1.00 0.00 C ATOM 171 CG LEU A 68 -4.614 4.553 -7.484 1.00 0.00 C ATOM 172 CD1 LEU A 68 -4.004 3.152 -7.668 1.00 0.00 C ATOM 173 CD2 LEU A 68 -4.495 5.325 -8.818 1.00 0.00 C ATOM 0 H LEU A 68 -5.037 6.532 -6.040 1.00 0.00 H new ATOM 0 HA LEU A 68 -7.005 6.066 -8.032 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -6.108 3.954 -6.041 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -6.598 3.724 -7.707 1.00 0.00 H new ATOM 0 HG LEU A 68 -4.083 5.118 -6.718 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -2.966 3.246 -7.988 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -4.045 2.610 -6.723 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -4.568 2.606 -8.424 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -3.445 5.407 -9.099 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -5.038 4.791 -9.597 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -4.918 6.323 -8.700 1.00 0.00 H new ATOM 185 N PHE A 69 -7.991 5.847 -4.937 1.00 0.00 N ATOM 186 CA PHE A 69 -9.203 5.724 -4.065 1.00 0.00 C ATOM 187 C PHE A 69 -10.361 6.444 -4.742 1.00 0.00 C ATOM 188 O PHE A 69 -11.453 5.928 -4.892 1.00 0.00 O ATOM 189 CB PHE A 69 -8.912 6.368 -2.686 1.00 0.00 C ATOM 190 CG PHE A 69 -10.182 6.390 -1.819 1.00 0.00 C ATOM 191 CD1 PHE A 69 -10.586 5.258 -1.137 1.00 0.00 C ATOM 192 CD2 PHE A 69 -10.933 7.548 -1.709 1.00 0.00 C ATOM 193 CE1 PHE A 69 -11.726 5.285 -0.357 1.00 0.00 C ATOM 194 CE2 PHE A 69 -12.071 7.575 -0.930 1.00 0.00 C ATOM 195 CZ PHE A 69 -12.466 6.442 -0.253 1.00 0.00 C ATOM 0 H PHE A 69 -7.134 6.128 -4.460 1.00 0.00 H new ATOM 0 HA PHE A 69 -9.458 4.675 -3.917 1.00 0.00 H new ATOM 0 HB2 PHE A 69 -8.127 5.809 -2.176 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -8.542 7.384 -2.824 1.00 0.00 H new ATOM 0 HD1 PHE A 69 -10.008 4.349 -1.214 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -10.625 8.438 -2.238 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -12.038 4.397 0.172 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -12.651 8.482 -0.851 1.00 0.00 H new ATOM 0 HZ PHE A 69 -13.356 6.461 0.359 1.00 0.00 H new ATOM 205 N ILE A 70 -10.045 7.636 -5.153 1.00 0.00 N ATOM 206 CA ILE A 70 -11.050 8.493 -5.833 1.00 0.00 C ATOM 207 C ILE A 70 -11.588 7.878 -7.115 1.00 0.00 C ATOM 208 O ILE A 70 -12.781 7.782 -7.323 1.00 0.00 O ATOM 209 CB ILE A 70 -10.390 9.851 -6.093 1.00 0.00 C ATOM 210 CG1 ILE A 70 -10.049 10.389 -4.665 1.00 0.00 C ATOM 211 CG2 ILE A 70 -11.359 10.784 -6.873 1.00 0.00 C ATOM 212 CD1 ILE A 70 -10.029 11.891 -4.619 1.00 0.00 C ATOM 0 H ILE A 70 -9.123 8.058 -5.046 1.00 0.00 H new ATOM 0 HA ILE A 70 -11.923 8.603 -5.190 1.00 0.00 H new ATOM 0 HB ILE A 70 -9.497 9.789 -6.714 1.00 0.00 H new ATOM 0 HG12 ILE A 70 -10.783 10.014 -3.952 1.00 0.00 H new ATOM 0 HG13 ILE A 70 -9.078 10.004 -4.355 1.00 0.00 H new ATOM 0 HG21 ILE A 70 -10.875 11.745 -7.050 1.00 0.00 H new ATOM 0 HG22 ILE A 70 -11.615 10.326 -7.828 1.00 0.00 H new ATOM 0 HG23 ILE A 70 -12.266 10.937 -6.289 1.00 0.00 H new ATOM 0 HD11 ILE A 70 -9.788 12.221 -3.608 1.00 0.00 H new ATOM 0 HD12 ILE A 70 -9.276 12.266 -5.312 1.00 0.00 H new ATOM 0 HD13 ILE A 70 -11.008 12.277 -4.903 1.00 0.00 H new ATOM 224 N HIS A 71 -10.673 7.464 -7.938 1.00 0.00 N ATOM 225 CA HIS A 71 -11.065 6.848 -9.249 1.00 0.00 C ATOM 226 C HIS A 71 -11.834 5.542 -9.100 1.00 0.00 C ATOM 227 O HIS A 71 -12.630 5.182 -9.950 1.00 0.00 O ATOM 228 CB HIS A 71 -9.805 6.576 -10.086 1.00 0.00 C ATOM 229 CG HIS A 71 -9.024 7.871 -10.342 1.00 0.00 C ATOM 230 ND1 HIS A 71 -7.874 7.862 -10.944 1.00 0.00 N ATOM 231 CD2 HIS A 71 -9.371 9.161 -10.008 1.00 0.00 C ATOM 232 CE1 HIS A 71 -7.572 9.134 -10.949 1.00 0.00 C ATOM 233 NE2 HIS A 71 -8.423 9.965 -10.406 1.00 0.00 N ATOM 0 H HIS A 71 -9.669 7.521 -7.768 1.00 0.00 H new ATOM 0 HA HIS A 71 -11.726 7.564 -9.739 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -9.168 5.859 -9.568 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -10.087 6.123 -11.037 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -10.277 9.458 -9.501 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -6.650 9.487 -11.387 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -8.362 10.979 -10.317 1.00 0.00 H new ATOM 241 N PHE A 72 -11.592 4.867 -8.013 1.00 0.00 N ATOM 242 CA PHE A 72 -12.279 3.585 -7.782 1.00 0.00 C ATOM 243 C PHE A 72 -13.621 3.932 -7.182 1.00 0.00 C ATOM 244 O PHE A 72 -14.612 3.299 -7.489 1.00 0.00 O ATOM 245 CB PHE A 72 -11.437 2.716 -6.810 1.00 0.00 C ATOM 246 CG PHE A 72 -10.041 2.316 -7.367 1.00 0.00 C ATOM 247 CD1 PHE A 72 -9.615 2.622 -8.654 1.00 0.00 C ATOM 248 CD2 PHE A 72 -9.175 1.614 -6.546 1.00 0.00 C ATOM 249 CE1 PHE A 72 -8.364 2.235 -9.097 1.00 0.00 C ATOM 250 CE2 PHE A 72 -7.924 1.227 -6.989 1.00 0.00 C ATOM 251 CZ PHE A 72 -7.517 1.537 -8.266 1.00 0.00 C ATOM 0 H PHE A 72 -10.946 5.155 -7.278 1.00 0.00 H new ATOM 0 HA PHE A 72 -12.407 3.012 -8.701 1.00 0.00 H new ATOM 0 HB2 PHE A 72 -11.302 3.261 -5.876 1.00 0.00 H new ATOM 0 HB3 PHE A 72 -11.995 1.810 -6.572 1.00 0.00 H new ATOM 0 HD1 PHE A 72 -10.270 3.169 -9.316 1.00 0.00 H new ATOM 0 HD2 PHE A 72 -9.482 1.364 -5.541 1.00 0.00 H new ATOM 0 HE1 PHE A 72 -8.049 2.482 -10.100 1.00 0.00 H new ATOM 0 HE2 PHE A 72 -7.265 0.680 -6.331 1.00 0.00 H new ATOM 0 HZ PHE A 72 -6.540 1.235 -8.614 1.00 0.00 H new ATOM 261 N ARG A 73 -13.634 4.941 -6.343 1.00 0.00 N ATOM 262 CA ARG A 73 -14.938 5.293 -5.735 1.00 0.00 C ATOM 263 C ARG A 73 -15.884 5.862 -6.809 1.00 0.00 C ATOM 264 O ARG A 73 -17.036 5.486 -6.905 1.00 0.00 O ATOM 265 CB ARG A 73 -14.702 6.318 -4.595 1.00 0.00 C ATOM 266 CG ARG A 73 -15.928 6.281 -3.643 1.00 0.00 C ATOM 267 CD ARG A 73 -15.662 7.145 -2.394 1.00 0.00 C ATOM 268 NE ARG A 73 -16.727 6.851 -1.384 1.00 0.00 N ATOM 269 CZ ARG A 73 -16.480 7.034 -0.115 1.00 0.00 C ATOM 270 NH1 ARG A 73 -15.958 6.057 0.569 1.00 0.00 N ATOM 271 NH2 ARG A 73 -16.763 8.185 0.424 1.00 0.00 N ATOM 0 H ARG A 73 -12.833 5.509 -6.067 1.00 0.00 H new ATOM 0 HA ARG A 73 -15.408 4.403 -5.316 1.00 0.00 H new ATOM 0 HB2 ARG A 73 -13.790 6.075 -4.049 1.00 0.00 H new ATOM 0 HB3 ARG A 73 -14.571 7.319 -5.006 1.00 0.00 H new ATOM 0 HG2 ARG A 73 -16.813 6.646 -4.164 1.00 0.00 H new ATOM 0 HG3 ARG A 73 -16.135 5.253 -3.345 1.00 0.00 H new ATOM 0 HD2 ARG A 73 -14.677 6.924 -1.982 1.00 0.00 H new ATOM 0 HD3 ARG A 73 -15.669 8.203 -2.656 1.00 0.00 H new ATOM 0 HE ARG A 73 -17.640 6.510 -1.685 1.00 0.00 H new ATOM 0 HH11 ARG A 73 -15.750 5.169 0.112 1.00 0.00 H new ATOM 0 HH12 ARG A 73 -15.757 6.180 1.562 1.00 0.00 H new ATOM 0 HH21 ARG A 73 -17.171 8.927 -0.144 1.00 0.00 H new ATOM 0 HH22 ARG A 73 -16.576 8.344 1.414 1.00 0.00 H new ATOM 285 N ILE A 74 -15.361 6.764 -7.597 1.00 0.00 N ATOM 286 CA ILE A 74 -16.178 7.388 -8.683 1.00 0.00 C ATOM 287 C ILE A 74 -16.430 6.347 -9.777 1.00 0.00 C ATOM 288 O ILE A 74 -17.517 6.260 -10.315 1.00 0.00 O ATOM 289 CB ILE A 74 -15.409 8.622 -9.263 1.00 0.00 C ATOM 290 CG1 ILE A 74 -15.302 9.697 -8.140 1.00 0.00 C ATOM 291 CG2 ILE A 74 -16.158 9.203 -10.500 1.00 0.00 C ATOM 292 CD1 ILE A 74 -14.612 10.986 -8.646 1.00 0.00 C ATOM 0 H ILE A 74 -14.399 7.098 -7.536 1.00 0.00 H new ATOM 0 HA ILE A 74 -17.136 7.727 -8.289 1.00 0.00 H new ATOM 0 HB ILE A 74 -14.414 8.320 -9.591 1.00 0.00 H new ATOM 0 HG12 ILE A 74 -16.299 9.939 -7.771 1.00 0.00 H new ATOM 0 HG13 ILE A 74 -14.741 9.290 -7.299 1.00 0.00 H new ATOM 0 HG21 ILE A 74 -15.608 10.060 -10.889 1.00 0.00 H new ATOM 0 HG22 ILE A 74 -16.232 8.438 -11.273 1.00 0.00 H new ATOM 0 HG23 ILE A 74 -17.159 9.518 -10.204 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -14.556 11.711 -7.834 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -13.605 10.749 -8.990 1.00 0.00 H new ATOM 0 HD13 ILE A 74 -15.188 11.407 -9.470 1.00 0.00 H new ATOM 304 N GLY A 75 -15.421 5.573 -10.088 1.00 0.00 N ATOM 305 CA GLY A 75 -15.568 4.523 -11.151 1.00 0.00 C ATOM 306 C GLY A 75 -16.839 3.718 -10.897 1.00 0.00 C ATOM 307 O GLY A 75 -17.667 3.537 -11.771 1.00 0.00 O ATOM 0 H GLY A 75 -14.500 5.620 -9.653 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -15.611 4.990 -12.135 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -14.700 3.863 -11.148 1.00 0.00 H new ATOM 311 N CYS A 76 -16.952 3.276 -9.673 1.00 0.00 N ATOM 312 CA CYS A 76 -18.129 2.463 -9.226 1.00 0.00 C ATOM 313 C CYS A 76 -19.498 3.147 -9.341 1.00 0.00 C ATOM 314 O CYS A 76 -20.522 2.579 -9.012 1.00 0.00 O ATOM 315 CB CYS A 76 -17.875 2.056 -7.767 1.00 0.00 C ATOM 316 SG CYS A 76 -16.487 0.942 -7.437 1.00 0.00 S ATOM 0 H CYS A 76 -16.261 3.448 -8.943 1.00 0.00 H new ATOM 0 HA CYS A 76 -18.198 1.613 -9.904 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -17.721 2.966 -7.186 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -18.782 1.585 -7.387 1.00 0.00 H new ATOM 0 HG CYS A 76 -15.384 1.628 -7.380 1.00 0.00 H new ATOM 322 N ARG A 77 -19.467 4.345 -9.832 1.00 0.00 N ATOM 323 CA ARG A 77 -20.705 5.160 -10.004 1.00 0.00 C ATOM 324 C ARG A 77 -21.356 4.816 -11.329 1.00 0.00 C ATOM 325 O ARG A 77 -22.552 4.967 -11.467 1.00 0.00 O ATOM 326 CB ARG A 77 -20.351 6.677 -9.959 1.00 0.00 C ATOM 327 CG ARG A 77 -21.652 7.503 -9.737 1.00 0.00 C ATOM 328 CD ARG A 77 -21.344 9.001 -9.468 1.00 0.00 C ATOM 329 NE ARG A 77 -20.901 9.673 -10.731 1.00 0.00 N ATOM 330 CZ ARG A 77 -20.718 10.969 -10.752 1.00 0.00 C ATOM 331 NH1 ARG A 77 -21.646 11.752 -10.276 1.00 0.00 N ATOM 332 NH2 ARG A 77 -19.610 11.446 -11.249 1.00 0.00 N ATOM 0 H ARG A 77 -18.612 4.813 -10.132 1.00 0.00 H new ATOM 0 HA ARG A 77 -21.401 4.938 -9.195 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -19.641 6.873 -9.156 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -19.870 6.978 -10.890 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -22.293 7.415 -10.615 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -22.206 7.089 -8.895 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -22.231 9.497 -9.075 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -20.567 9.089 -8.709 1.00 0.00 H new ATOM 0 HE ARG A 77 -20.742 9.121 -11.574 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -22.503 11.353 -9.893 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -21.515 12.763 -10.287 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -18.900 10.811 -11.615 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -19.454 12.454 -11.272 1.00 0.00 H new ATOM 346 N HIS A 78 -20.563 4.347 -12.257 1.00 0.00 N ATOM 347 CA HIS A 78 -21.072 3.969 -13.616 1.00 0.00 C ATOM 348 C HIS A 78 -22.397 3.188 -13.543 1.00 0.00 C ATOM 349 O HIS A 78 -23.231 3.232 -14.428 1.00 0.00 O ATOM 350 CB HIS A 78 -20.003 3.118 -14.304 1.00 0.00 C ATOM 351 CG HIS A 78 -19.995 1.694 -13.732 1.00 0.00 C ATOM 352 ND1 HIS A 78 -20.335 0.653 -14.438 1.00 0.00 N ATOM 353 CD2 HIS A 78 -19.645 1.317 -12.463 1.00 0.00 C ATOM 354 CE1 HIS A 78 -20.173 -0.309 -13.566 1.00 0.00 C ATOM 355 NE2 HIS A 78 -19.763 0.022 -12.368 1.00 0.00 N ATOM 0 H HIS A 78 -19.561 4.206 -12.130 1.00 0.00 H new ATOM 0 HA HIS A 78 -21.271 4.879 -14.181 1.00 0.00 H new ATOM 0 HB2 HIS A 78 -20.193 3.084 -15.377 1.00 0.00 H new ATOM 0 HB3 HIS A 78 -19.023 3.576 -14.168 1.00 0.00 H new ATOM 0 HD1 HIS A 78 -20.644 0.602 -15.409 1.00 0.00 H new ATOM 0 HD2 HIS A 78 -19.325 1.981 -11.673 1.00 0.00 H new ATOM 0 HE1 HIS A 78 -20.370 -1.339 -13.825 1.00 0.00 H new ATOM 363 N SER A 79 -22.531 2.465 -12.468 1.00 0.00 N ATOM 364 CA SER A 79 -23.745 1.650 -12.218 1.00 0.00 C ATOM 365 C SER A 79 -23.983 1.610 -10.695 1.00 0.00 C ATOM 366 O SER A 79 -24.556 0.690 -10.150 1.00 0.00 O ATOM 367 CB SER A 79 -23.460 0.288 -12.821 1.00 0.00 C ATOM 368 OG SER A 79 -23.413 0.488 -14.236 1.00 0.00 O ATOM 0 H SER A 79 -21.827 2.406 -11.732 1.00 0.00 H new ATOM 0 HA SER A 79 -24.654 2.050 -12.668 1.00 0.00 H new ATOM 0 HB2 SER A 79 -22.516 -0.113 -12.452 1.00 0.00 H new ATOM 0 HB3 SER A 79 -24.237 -0.428 -12.553 1.00 0.00 H new ATOM 0 HG SER A 79 -22.479 0.555 -14.526 1.00 0.00 H new ATOM 374 N ARG A 80 -23.501 2.663 -10.091 1.00 0.00 N ATOM 375 CA ARG A 80 -23.553 2.955 -8.626 1.00 0.00 C ATOM 376 C ARG A 80 -23.474 1.717 -7.716 1.00 0.00 C ATOM 377 O ARG A 80 -24.329 1.445 -6.904 1.00 0.00 O ATOM 378 CB ARG A 80 -24.859 3.767 -8.374 1.00 0.00 C ATOM 379 CG ARG A 80 -24.760 4.519 -7.026 1.00 0.00 C ATOM 380 CD ARG A 80 -26.046 5.328 -6.777 1.00 0.00 C ATOM 381 NE ARG A 80 -25.828 6.189 -5.573 1.00 0.00 N ATOM 382 CZ ARG A 80 -25.926 7.488 -5.680 1.00 0.00 C ATOM 383 NH1 ARG A 80 -25.021 8.132 -6.361 1.00 0.00 N ATOM 384 NH2 ARG A 80 -26.923 8.100 -5.106 1.00 0.00 N ATOM 0 H ARG A 80 -23.028 3.402 -10.611 1.00 0.00 H new ATOM 0 HA ARG A 80 -22.662 3.523 -8.357 1.00 0.00 H new ATOM 0 HB2 ARG A 80 -25.018 4.477 -9.186 1.00 0.00 H new ATOM 0 HB3 ARG A 80 -25.718 3.096 -8.364 1.00 0.00 H new ATOM 0 HG2 ARG A 80 -24.605 3.808 -6.214 1.00 0.00 H new ATOM 0 HG3 ARG A 80 -23.898 5.185 -7.035 1.00 0.00 H new ATOM 0 HD2 ARG A 80 -26.284 5.942 -7.646 1.00 0.00 H new ATOM 0 HD3 ARG A 80 -26.892 4.659 -6.618 1.00 0.00 H new ATOM 0 HE ARG A 80 -25.604 5.764 -4.673 1.00 0.00 H new ATOM 0 HH11 ARG A 80 -24.254 7.622 -6.799 1.00 0.00 H new ATOM 0 HH12 ARG A 80 -25.080 9.146 -6.456 1.00 0.00 H new ATOM 0 HH21 ARG A 80 -27.615 7.566 -4.581 1.00 0.00 H new ATOM 0 HH22 ARG A 80 -27.011 9.113 -5.182 1.00 0.00 H new ATOM 398 N ILE A 81 -22.400 1.005 -7.883 1.00 0.00 N ATOM 399 CA ILE A 81 -22.106 -0.254 -7.104 1.00 0.00 C ATOM 400 C ILE A 81 -22.140 -0.133 -5.554 1.00 0.00 C ATOM 401 O ILE A 81 -21.956 -1.107 -4.853 1.00 0.00 O ATOM 402 CB ILE A 81 -20.694 -0.764 -7.626 1.00 0.00 C ATOM 403 CG1 ILE A 81 -20.786 -1.433 -9.019 1.00 0.00 C ATOM 404 CG2 ILE A 81 -20.009 -1.780 -6.681 1.00 0.00 C ATOM 405 CD1 ILE A 81 -21.460 -0.534 -10.049 1.00 0.00 C ATOM 0 H ILE A 81 -21.673 1.246 -8.557 1.00 0.00 H new ATOM 0 HA ILE A 81 -22.913 -0.964 -7.287 1.00 0.00 H new ATOM 0 HB ILE A 81 -20.096 0.146 -7.673 1.00 0.00 H new ATOM 0 HG12 ILE A 81 -19.784 -1.689 -9.364 1.00 0.00 H new ATOM 0 HG13 ILE A 81 -21.342 -2.367 -8.935 1.00 0.00 H new ATOM 0 HG21 ILE A 81 -19.051 -2.082 -7.104 1.00 0.00 H new ATOM 0 HG22 ILE A 81 -19.846 -1.319 -5.707 1.00 0.00 H new ATOM 0 HG23 ILE A 81 -20.647 -2.656 -6.565 1.00 0.00 H new ATOM 0 HD11 ILE A 81 -21.501 -1.048 -11.009 1.00 0.00 H new ATOM 0 HD12 ILE A 81 -22.472 -0.299 -9.720 1.00 0.00 H new ATOM 0 HD13 ILE A 81 -20.890 0.389 -10.155 1.00 0.00 H new ATOM 417 N GLY A 82 -22.382 1.038 -5.046 1.00 0.00 N ATOM 418 CA GLY A 82 -22.428 1.256 -3.573 1.00 0.00 C ATOM 419 C GLY A 82 -21.383 2.307 -3.248 1.00 0.00 C ATOM 420 O GLY A 82 -20.324 2.023 -2.733 1.00 0.00 O ATOM 0 H GLY A 82 -22.554 1.876 -5.602 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -23.419 1.588 -3.263 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -22.221 0.328 -3.039 1.00 0.00 H new ATOM 424 N VAL A 83 -21.756 3.511 -3.579 1.00 0.00 N ATOM 425 CA VAL A 83 -20.932 4.750 -3.389 1.00 0.00 C ATOM 426 C VAL A 83 -20.044 4.782 -2.128 1.00 0.00 C ATOM 427 O VAL A 83 -19.006 5.412 -2.117 1.00 0.00 O ATOM 428 CB VAL A 83 -21.897 5.983 -3.364 1.00 0.00 C ATOM 429 CG1 VAL A 83 -21.142 7.264 -3.767 1.00 0.00 C ATOM 430 CG2 VAL A 83 -23.132 5.803 -4.274 1.00 0.00 C ATOM 0 H VAL A 83 -22.663 3.701 -4.004 1.00 0.00 H new ATOM 0 HA VAL A 83 -20.234 4.771 -4.226 1.00 0.00 H new ATOM 0 HB VAL A 83 -22.260 6.069 -2.340 1.00 0.00 H new ATOM 0 HG11 VAL A 83 -21.826 8.112 -3.745 1.00 0.00 H new ATOM 0 HG12 VAL A 83 -20.324 7.439 -3.068 1.00 0.00 H new ATOM 0 HG13 VAL A 83 -20.740 7.148 -4.774 1.00 0.00 H new ATOM 0 HG21 VAL A 83 -23.761 6.691 -4.213 1.00 0.00 H new ATOM 0 HG22 VAL A 83 -22.807 5.659 -5.304 1.00 0.00 H new ATOM 0 HG23 VAL A 83 -23.700 4.932 -3.948 1.00 0.00 H new ATOM 440 N THR A 84 -20.491 4.104 -1.110 1.00 0.00 N ATOM 441 CA THR A 84 -19.750 4.040 0.189 1.00 0.00 C ATOM 442 C THR A 84 -20.476 3.088 1.163 1.00 0.00 C ATOM 443 O THR A 84 -19.891 2.188 1.734 1.00 0.00 O ATOM 444 CB THR A 84 -19.649 5.515 0.734 1.00 0.00 C ATOM 445 OG1 THR A 84 -19.289 5.412 2.100 1.00 0.00 O ATOM 446 CG2 THR A 84 -20.992 6.267 0.773 1.00 0.00 C ATOM 0 H THR A 84 -21.363 3.575 -1.121 1.00 0.00 H new ATOM 0 HA THR A 84 -18.745 3.636 0.067 1.00 0.00 H new ATOM 0 HB THR A 84 -18.956 6.044 0.080 1.00 0.00 H new ATOM 0 HG1 THR A 84 -19.212 6.309 2.486 1.00 0.00 H new ATOM 0 HG21 THR A 84 -20.834 7.274 1.160 1.00 0.00 H new ATOM 0 HG22 THR A 84 -21.405 6.326 -0.234 1.00 0.00 H new ATOM 0 HG23 THR A 84 -21.689 5.734 1.420 1.00 0.00 H new ATOM 454 N ARG A 85 -21.750 3.316 1.325 1.00 0.00 N ATOM 455 CA ARG A 85 -22.568 2.467 2.237 1.00 0.00 C ATOM 456 C ARG A 85 -23.126 1.267 1.477 1.00 0.00 C ATOM 457 O ARG A 85 -23.169 1.264 0.263 1.00 0.00 O ATOM 458 CB ARG A 85 -23.733 3.287 2.799 1.00 0.00 C ATOM 459 CG ARG A 85 -23.218 4.332 3.805 1.00 0.00 C ATOM 460 CD ARG A 85 -24.397 5.186 4.302 1.00 0.00 C ATOM 461 NE ARG A 85 -25.434 4.285 4.894 1.00 0.00 N ATOM 462 CZ ARG A 85 -25.890 4.516 6.092 1.00 0.00 C ATOM 463 NH1 ARG A 85 -26.589 5.596 6.286 1.00 0.00 N ATOM 464 NH2 ARG A 85 -25.632 3.665 7.042 1.00 0.00 N ATOM 0 H ARG A 85 -22.265 4.063 0.859 1.00 0.00 H new ATOM 0 HA ARG A 85 -21.934 2.117 3.052 1.00 0.00 H new ATOM 0 HB2 ARG A 85 -24.261 3.785 1.986 1.00 0.00 H new ATOM 0 HB3 ARG A 85 -24.449 2.626 3.286 1.00 0.00 H new ATOM 0 HG2 ARG A 85 -22.734 3.836 4.646 1.00 0.00 H new ATOM 0 HG3 ARG A 85 -22.467 4.967 3.335 1.00 0.00 H new ATOM 0 HD2 ARG A 85 -24.054 5.905 5.046 1.00 0.00 H new ATOM 0 HD3 ARG A 85 -24.822 5.758 3.477 1.00 0.00 H new ATOM 0 HE ARG A 85 -25.784 3.490 4.360 1.00 0.00 H new ATOM 0 HH11 ARG A 85 -26.767 6.235 5.511 1.00 0.00 H new ATOM 0 HH12 ARG A 85 -26.959 5.804 7.213 1.00 0.00 H new ATOM 0 HH21 ARG A 85 -25.080 2.831 6.843 1.00 0.00 H new ATOM 0 HH22 ARG A 85 -25.982 3.832 7.985 1.00 0.00 H new ATOM 478 N GLN A 86 -23.545 0.276 2.217 1.00 0.00 N ATOM 479 CA GLN A 86 -24.117 -0.957 1.589 1.00 0.00 C ATOM 480 C GLN A 86 -25.656 -0.917 1.651 1.00 0.00 C ATOM 481 O GLN A 86 -26.246 -1.563 0.801 1.00 0.00 O ATOM 482 CB GLN A 86 -23.579 -2.179 2.350 1.00 0.00 C ATOM 483 CG GLN A 86 -22.038 -2.181 2.268 1.00 0.00 C ATOM 484 CD GLN A 86 -21.507 -3.309 3.144 1.00 0.00 C ATOM 485 OE1 GLN A 86 -21.157 -3.103 4.285 1.00 0.00 O ATOM 486 NE2 GLN A 86 -21.432 -4.513 2.664 1.00 0.00 N ATOM 487 OXT GLN A 86 -26.154 -0.243 2.540 1.00 0.00 O ATOM 0 H GLN A 86 -23.517 0.265 3.237 1.00 0.00 H new ATOM 0 HA GLN A 86 -23.824 -1.017 0.541 1.00 0.00 H new ATOM 0 HB2 GLN A 86 -23.901 -2.146 3.391 1.00 0.00 H new ATOM 0 HB3 GLN A 86 -23.980 -3.097 1.921 1.00 0.00 H new ATOM 0 HG2 GLN A 86 -21.714 -2.318 1.236 1.00 0.00 H new ATOM 0 HG3 GLN A 86 -21.640 -1.223 2.602 1.00 0.00 H new ATOM 0 HE21 GLN A 86 -21.724 -4.699 1.704 1.00 0.00 H new ATOM 0 HE22 GLN A 86 -21.081 -5.273 3.246 1.00 0.00 H new TER 496 GLN A 86